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 1itx_1_A DATA FIRST_RESID 33 DATA SEQUENCE LQPATAEAAD SYKIVGYYPS WAAYGRNYNV ADIDPTKVTH INYAFADIcW DATA SEQUENCE NGIHGNPDPS GPNPVTWTcQ NEKSQTINVP NGTIVLGDPW IDTGKTFAGD DATA SEQUENCE TWDQPIAGNI NQLNKLKQTN PNLKTIISVG GWTWSNRFSD VAATAATREV DATA SEQUENCE FANSAVDFLR KYNFDGVDLD WEYPVSGGLD GNSKRPEDKQ NYTLLLSKIR DATA SEQUENCE EKLDAAGAVD GKKYLLTIAS GASATYAANT ELAKIAAIVD WINIMTYDFN DATA SEQUENCE GAWQKISAHN APLNYDPAAS AAGVPDANTF NVAAGAQGHL DAGVPAAKLV DATA SEQUENCE LGVPFYGRGW DGcAQAGNGQ YQTcTGGSSV GTWEAGSFDF YDLEANYINK DATA SEQUENCE NGYTRYWNDT AKVPYLYNAS NKRFISYDDA ESVGYKTAYI KSKGLGGAMF DATA SEQUENCE WELSGDRNKT LQNKLKADL 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.869 176.870 -0.001 0.000 1.165 33 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 33 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 34 Q N 2.421 122.220 119.800 -0.001 0.000 2.349 34 Q HA 0.181 4.627 4.340 0.176 0.000 0.287 34 Q C -2.122 173.877 176.000 -0.001 0.000 1.044 34 Q CA -1.096 54.706 55.803 -0.001 0.000 0.918 34 Q CB 0.026 28.764 28.738 -0.000 0.000 1.242 34 Q HN 0.256 nan 8.270 nan 0.000 0.405 35 P HA 0.114 nan 4.420 nan 0.000 0.267 35 P C -0.978 176.322 177.300 0.000 0.000 1.209 35 P CA -0.010 63.089 63.100 -0.001 0.000 0.763 35 P CB 0.467 32.166 31.700 -0.002 0.000 0.816 36 A N 3.213 126.033 122.820 0.001 0.000 2.371 36 A HA 0.446 4.872 4.320 0.176 0.000 0.257 36 A C 0.586 178.171 177.584 0.002 0.000 1.089 36 A CA -0.305 51.733 52.037 0.002 0.000 0.794 36 A CB -0.297 18.705 19.000 0.004 0.000 1.029 36 A HN 0.626 nan 8.150 nan 0.000 0.488 37 T N 0.518 115.073 114.554 0.003 0.000 2.870 37 T HA 0.501 4.957 4.350 0.176 0.000 0.300 37 T C 0.330 175.031 174.700 0.002 0.000 0.989 37 T CA -0.006 62.095 62.100 0.002 0.000 1.139 37 T CB 0.678 69.548 68.868 0.003 0.000 0.920 37 T HN 1.302 nan 8.240 nan 0.000 0.537 38 A N 3.468 126.287 122.820 -0.001 0.000 2.401 38 A HA 0.535 4.961 4.320 0.176 0.000 0.259 38 A C 0.479 178.060 177.584 -0.005 0.000 1.103 38 A CA -0.800 51.234 52.037 -0.005 0.000 0.789 38 A CB 0.009 19.004 19.000 -0.008 0.000 1.035 38 A HN 0.987 nan 8.150 nan 0.000 0.491 39 E N 1.252 121.447 120.200 -0.008 0.000 2.367 39 E HA 0.631 5.087 4.350 0.176 0.000 0.273 39 E C 0.438 177.019 176.600 -0.032 0.000 0.903 39 E CA -0.477 55.918 56.400 -0.009 0.000 0.764 39 E CB 1.621 31.326 29.700 0.008 0.000 1.252 39 E HN 0.521 nan 8.360 nan 0.000 0.446 40 A N 2.316 125.109 122.820 -0.045 0.000 1.958 40 A HA -0.261 4.165 4.320 0.176 0.000 0.221 40 A C 2.210 179.683 177.584 -0.186 0.000 1.178 40 A CA 2.573 54.549 52.037 -0.102 0.000 0.642 40 A CB -1.095 17.853 19.000 -0.087 0.000 0.816 40 A HN 0.799 nan 8.150 nan 0.000 0.453 41 A N -0.239 122.526 122.820 -0.091 0.000 1.972 41 A HA -0.158 4.268 4.320 0.176 0.000 0.219 41 A C 1.599 179.172 177.584 -0.018 0.000 1.169 41 A CA 1.662 53.680 52.037 -0.031 0.000 0.635 41 A CB -0.591 18.544 19.000 0.225 0.000 0.810 41 A HN 0.469 nan 8.150 nan 0.000 0.446 42 D N 0.312 120.702 120.400 -0.018 0.000 2.322 42 D HA -0.131 4.615 4.640 0.176 0.000 0.210 42 D C 1.857 178.142 176.300 -0.026 0.000 0.983 42 D CA 1.643 55.642 54.000 -0.001 0.000 0.902 42 D CB -0.173 40.621 40.800 -0.011 0.000 0.905 42 D HN 0.636 nan 8.370 nan 0.000 0.483 43 S N -1.225 114.404 115.700 -0.118 0.000 2.554 43 S HA 0.036 4.612 4.470 0.176 0.000 0.226 43 S C 0.402 174.898 174.600 -0.173 0.000 0.980 43 S CA -0.684 57.434 58.200 -0.137 0.000 0.939 43 S CB -0.227 62.876 63.200 -0.161 0.000 0.832 43 S HN -0.001 nan 8.310 nan 0.000 0.486 44 Y N 3.086 123.374 120.300 -0.019 0.000 2.497 44 Y HA 0.320 4.976 4.550 0.177 0.000 0.334 44 Y C 0.949 176.824 175.900 -0.042 0.000 1.199 44 Y CA -0.220 57.859 58.100 -0.036 0.000 1.425 44 Y CB 0.499 38.954 38.460 -0.009 0.000 1.291 44 Y HN 0.078 nan 8.280 nan 0.000 0.562 45 K N 3.816 124.250 120.400 0.058 0.000 2.144 45 K HA 0.547 4.973 4.320 0.176 0.000 0.270 45 K C -0.931 175.703 176.600 0.056 0.000 1.005 45 K CA -0.360 55.910 56.287 -0.028 0.000 0.932 45 K CB 0.939 33.201 32.500 -0.396 0.000 1.021 45 K HN 0.534 nan 8.250 nan 0.000 0.462 46 I N 2.732 123.375 120.570 0.122 0.000 2.476 46 I HA 0.157 4.433 4.170 0.176 0.000 0.281 46 I C -1.001 175.199 176.117 0.139 0.000 1.040 46 I CA -0.935 60.465 61.300 0.166 0.000 1.094 46 I CB 1.823 39.962 38.000 0.233 0.000 1.219 46 I HN 0.191 nan 8.210 nan 0.000 0.450 47 V N 5.311 125.250 119.914 0.043 0.000 2.311 47 V HA 0.530 4.756 4.120 0.176 0.000 0.275 47 V C 0.669 176.522 176.094 -0.402 0.000 1.022 47 V CA -0.466 61.813 62.300 -0.034 0.000 0.830 47 V CB 1.260 33.122 31.823 0.066 0.000 1.012 47 V HN 0.831 nan 8.190 nan 0.000 0.452 48 G N 3.271 111.727 108.800 -0.573 0.000 2.343 48 G HA2 0.545 4.610 3.960 0.176 0.000 0.319 48 G HA3 0.545 4.610 3.960 0.176 0.000 0.319 48 G C -1.159 173.429 174.900 -0.520 0.000 1.126 48 G CA -0.376 44.015 45.100 -1.181 0.000 0.889 48 G HN 0.489 nan 8.290 nan 0.000 0.457 49 Y N 0.722 120.751 120.300 -0.451 0.000 2.319 49 Y HA 0.323 4.979 4.550 0.176 0.000 0.328 49 Y C -0.280 175.453 175.900 -0.279 0.000 1.133 49 Y CA 0.087 58.040 58.100 -0.244 0.000 1.265 49 Y CB 1.471 39.818 38.460 -0.190 0.000 1.218 49 Y HN 0.534 nan 8.280 nan 0.000 0.508 50 Y N 6.614 126.822 120.300 -0.153 0.000 2.345 50 Y HA 0.460 5.116 4.550 0.176 0.000 0.331 50 Y C -2.720 172.886 175.900 -0.490 0.000 0.959 50 Y CA -3.181 54.782 58.100 -0.229 0.000 1.204 50 Y CB 1.236 39.684 38.460 -0.021 0.000 1.135 50 Y HN 0.362 nan 8.280 nan 0.000 0.477 51 P HA 0.113 nan 4.420 nan 0.000 0.286 51 P C 0.372 176.803 177.300 -1.449 0.000 1.269 51 P CA -0.095 62.029 63.100 -1.627 0.000 0.787 51 P CB 1.754 32.088 31.700 -2.276 0.000 0.920 52 S N 2.704 117.868 115.700 -0.893 0.000 2.400 52 S HA -0.197 4.379 4.470 0.176 0.000 0.232 52 S C 1.460 176.012 174.600 -0.079 0.000 1.025 52 S CA 0.924 58.972 58.200 -0.253 0.000 0.993 52 S CB -1.475 61.711 63.200 -0.022 0.000 0.808 52 S HN 0.686 nan 8.310 nan 0.000 0.478 53 W N 1.528 122.799 121.300 -0.049 0.000 2.937 53 W HA 0.592 5.358 4.660 0.175 0.000 0.245 53 W C 2.026 178.539 176.519 -0.010 0.000 1.306 53 W CA -0.185 57.242 57.345 0.136 0.000 1.470 53 W CB -0.498 29.060 29.460 0.163 0.000 1.132 53 W HN 0.283 nan 8.180 nan 0.000 0.675 54 A N 1.754 124.279 122.820 -0.492 0.000 2.024 54 A HA 0.025 4.451 4.320 0.176 0.000 0.220 54 A C 2.216 179.748 177.584 -0.086 0.000 1.164 54 A CA 1.985 53.801 52.037 -0.369 0.000 0.643 54 A CB -1.033 17.615 19.000 -0.588 0.000 0.806 54 A HN 0.493 nan 8.150 nan 0.000 0.451 55 A N -1.879 120.911 122.820 -0.049 0.000 2.235 55 A HA 0.305 4.730 4.320 0.176 0.000 0.208 55 A C 1.253 178.810 177.584 -0.045 0.000 1.172 55 A CA 0.427 52.450 52.037 -0.023 0.000 0.786 55 A CB -0.400 18.581 19.000 -0.031 0.000 0.804 55 A HN 0.521 nan 8.150 nan 0.000 0.479 56 Y N -1.135 119.247 120.300 0.137 0.000 3.137 56 Y HA 0.397 5.053 4.550 0.176 0.000 0.486 56 Y C 2.457 178.396 175.900 0.064 0.000 1.249 56 Y CA 0.472 58.653 58.100 0.135 0.000 1.949 56 Y CB -0.872 37.681 38.460 0.156 0.000 1.622 56 Y HN 0.065 nan 8.280 nan 0.000 0.721 57 G N -0.206 108.729 108.800 0.225 0.000 2.448 57 G HA2 -0.205 3.861 3.960 0.176 0.000 0.219 57 G HA3 -0.205 3.861 3.960 0.176 0.000 0.219 57 G C 1.521 176.389 174.900 -0.054 0.000 1.127 57 G CA 0.641 45.810 45.100 0.116 0.000 0.766 57 G HN 0.341 nan 8.290 nan 0.000 0.552 58 R N -0.234 120.050 120.500 -0.360 0.000 2.193 58 R HA -0.047 4.398 4.340 0.176 0.000 0.229 58 R C 0.552 176.833 176.300 -0.032 0.000 1.110 58 R CA 0.581 56.349 56.100 -0.553 0.000 0.988 58 R CB -0.150 29.763 30.300 -0.646 0.000 0.871 58 R HN 0.194 nan 8.270 nan 0.000 0.458 59 N N -0.894 117.833 118.700 0.045 0.000 2.727 59 N HA -0.271 4.575 4.740 0.176 0.000 0.249 59 N C -1.436 174.145 175.510 0.118 0.000 1.048 59 N CA 1.124 54.236 53.050 0.104 0.000 0.714 59 N CB -1.432 37.137 38.487 0.136 0.000 0.959 59 N HN 0.364 nan 8.380 nan 0.000 0.544 60 Y N 0.559 120.841 120.300 -0.029 0.000 2.363 60 Y HA 0.407 5.063 4.550 0.177 0.000 0.325 60 Y C -0.314 175.616 175.900 0.050 0.000 0.984 60 Y CA -0.877 57.213 58.100 -0.017 0.000 1.248 60 Y CB 0.536 38.959 38.460 -0.063 0.000 1.116 60 Y HN -0.041 nan 8.280 nan 0.000 0.470 61 N N 3.434 121.913 118.700 -0.368 0.000 2.495 61 N HA 0.176 5.022 4.740 0.176 0.000 0.280 61 N C 0.945 176.110 175.510 -0.574 0.000 1.168 61 N CA -0.207 52.628 53.050 -0.359 0.000 0.978 61 N CB 2.203 40.490 38.487 -0.334 0.000 1.191 61 N HN 0.555 nan 8.380 nan 0.000 0.497 62 V N 1.216 120.705 119.914 -0.709 0.000 2.380 62 V HA -0.253 3.973 4.120 0.176 0.000 0.251 62 V C 2.131 177.910 176.094 -0.525 0.000 1.063 62 V CA 2.301 64.118 62.300 -0.805 0.000 1.055 62 V CB -0.834 30.498 31.823 -0.818 0.000 0.657 62 V HN 0.814 nan 8.190 nan 0.000 0.455 63 A N -0.745 121.801 122.820 -0.457 0.000 2.172 63 A HA -0.172 4.254 4.320 0.176 0.000 0.216 63 A C 1.837 179.259 177.584 -0.271 0.000 1.154 63 A CA 1.421 53.274 52.037 -0.306 0.000 0.701 63 A CB -0.407 18.453 19.000 -0.234 0.000 0.789 63 A HN 0.561 nan 8.150 nan 0.000 0.465 64 D N -0.162 120.005 120.400 -0.387 0.000 2.317 64 D HA 0.068 4.814 4.640 0.176 0.000 0.211 64 D C 0.556 176.720 176.300 -0.226 0.000 0.966 64 D CA 0.283 54.066 54.000 -0.363 0.000 0.876 64 D CB -0.019 40.392 40.800 -0.649 0.000 0.927 64 D HN 0.457 nan 8.370 nan 0.000 0.519 65 I N 1.619 122.068 120.570 -0.202 0.000 2.648 65 I HA -0.076 4.199 4.170 0.176 0.000 0.284 65 I C 0.681 176.804 176.117 0.010 0.000 1.153 65 I CA -0.003 61.306 61.300 0.014 0.000 1.426 65 I CB 0.530 38.528 38.000 -0.004 0.000 1.381 65 I HN -0.262 nan 8.210 nan 0.000 0.571 66 D N 9.247 129.691 120.400 0.074 0.000 2.456 66 D HA 0.189 4.935 4.640 0.176 0.000 0.219 66 D C -1.741 174.596 176.300 0.061 0.000 1.126 66 D CA -2.339 51.691 54.000 0.051 0.000 0.890 66 D CB 1.165 42.004 40.800 0.064 0.000 1.025 66 D HN 0.197 nan 8.370 nan 0.000 0.511 67 P HA -0.040 nan 4.420 nan 0.000 0.242 67 P C 1.100 178.419 177.300 0.033 0.000 1.197 67 P CA 0.545 63.660 63.100 0.026 0.000 0.765 67 P CB -0.184 31.506 31.700 -0.016 0.000 0.936 68 T N -3.625 110.951 114.554 0.036 0.000 3.072 68 T HA 0.018 4.473 4.350 0.176 0.000 0.266 68 T C 1.477 176.217 174.700 0.067 0.000 1.127 68 T CA 0.660 62.784 62.100 0.039 0.000 1.107 68 T CB -0.459 68.427 68.868 0.029 0.000 0.910 68 T HN -0.037 nan 8.240 nan 0.000 0.513 69 K N 1.399 121.858 120.400 0.098 0.000 2.400 69 K HA 0.265 4.691 4.320 0.176 0.000 0.194 69 K C 0.953 177.666 176.600 0.188 0.000 1.033 69 K CA 0.236 56.605 56.287 0.138 0.000 1.021 69 K CB 0.310 32.909 32.500 0.165 0.000 0.808 69 K HN 0.602 nan 8.250 nan 0.000 0.505 70 V N -2.386 117.625 119.914 0.162 0.000 3.040 70 V HA 0.419 4.645 4.120 0.176 0.000 0.312 70 V C 1.012 177.162 176.094 0.093 0.000 1.115 70 V CA -0.617 61.786 62.300 0.171 0.000 0.998 70 V CB 1.706 33.630 31.823 0.169 0.000 1.042 70 V HN 0.086 nan 8.190 nan 0.000 0.433 71 T N -1.554 113.063 114.554 0.105 0.000 3.040 71 T HA 0.315 4.771 4.350 0.176 0.000 0.252 71 T C 0.404 174.962 174.700 -0.237 0.000 1.064 71 T CA 0.882 62.979 62.100 -0.005 0.000 1.110 71 T CB -0.342 68.592 68.868 0.110 0.000 0.921 71 T HN 0.870 nan 8.240 nan 0.000 0.480 72 H N -0.598 118.509 119.070 0.061 0.000 2.930 72 H HA 0.683 5.345 4.556 0.177 0.000 0.371 72 H C -1.268 174.077 175.328 0.028 0.000 1.169 72 H CA -0.911 55.189 56.048 0.088 0.000 1.157 72 H CB 1.694 31.567 29.762 0.185 0.000 1.789 72 H HN 0.139 nan 8.280 nan 0.000 0.547 73 I N 2.222 122.873 120.570 0.135 0.000 2.406 73 I HA 0.248 4.524 4.170 0.176 0.000 0.290 73 I C -0.538 175.630 176.117 0.084 0.000 0.999 73 I CA -0.834 60.503 61.300 0.061 0.000 1.124 73 I CB 1.313 39.351 38.000 0.064 0.000 1.289 73 I HN 0.480 nan 8.210 nan 0.000 0.441 74 N N 5.144 123.786 118.700 -0.097 0.000 2.419 74 N HA 0.177 5.023 4.740 0.176 0.000 0.264 74 N C -1.001 174.525 175.510 0.027 0.000 1.031 74 N CA -0.305 52.654 53.050 -0.152 0.000 0.951 74 N CB 0.781 38.823 38.487 -0.741 0.000 1.101 74 N HN 0.383 nan 8.380 nan 0.000 0.488 75 Y N 1.818 122.162 120.300 0.072 0.000 2.383 75 Y HA 0.492 5.148 4.550 0.177 0.000 0.344 75 Y C -0.380 175.538 175.900 0.031 0.000 0.986 75 Y CA -1.159 57.015 58.100 0.124 0.000 1.175 75 Y CB 0.518 39.145 38.460 0.279 0.000 1.152 75 Y HN 0.558 nan 8.280 nan 0.000 0.511 76 A N 7.396 129.885 122.820 -0.552 0.000 2.258 76 A HA 0.735 5.161 4.320 0.176 0.000 0.316 76 A C -1.634 175.509 177.584 -0.736 0.000 1.279 76 A CA -0.258 51.198 52.037 -0.968 0.000 0.876 76 A CB -0.252 17.948 19.000 -1.334 0.000 1.170 76 A HN 0.657 nan 8.150 nan 0.000 0.520 77 F N 0.592 120.587 119.950 0.075 0.000 2.662 77 F HA 0.689 5.321 4.527 0.176 0.000 0.312 77 F C 0.468 176.478 175.800 0.349 0.000 1.113 77 F CA -0.401 57.755 58.000 0.260 0.000 0.951 77 F CB 1.910 41.156 39.000 0.410 0.000 1.344 77 F HN 0.702 nan 8.300 nan 0.000 0.462 78 A N 0.669 123.736 122.820 0.411 0.000 2.269 78 A HA 0.671 5.097 4.320 0.176 0.000 0.319 78 A C -1.085 176.587 177.584 0.147 0.000 1.110 78 A CA -0.190 51.932 52.037 0.141 0.000 0.847 78 A CB 0.999 19.813 19.000 -0.310 0.000 1.161 78 A HN 0.694 nan 8.150 nan 0.000 0.497 79 D N -0.924 119.369 120.400 -0.177 0.000 2.654 79 D HA 0.662 5.408 4.640 0.176 0.000 0.255 79 D C -1.032 175.095 176.300 -0.289 0.000 1.101 79 D CA -0.273 53.519 54.000 -0.346 0.000 1.116 79 D CB 1.259 41.525 40.800 -0.891 0.000 1.348 79 D HN 0.354 nan 8.370 nan 0.000 0.609 80 I N 0.990 121.410 120.570 -0.251 0.000 2.436 80 I HA 0.245 4.520 4.170 0.176 0.000 0.289 80 I C -0.106 175.997 176.117 -0.023 0.000 1.010 80 I CA -0.857 60.373 61.300 -0.117 0.000 1.098 80 I CB 1.889 39.818 38.000 -0.118 0.000 1.266 80 I HN 0.242 nan 8.210 nan 0.000 0.434 81 c N 7.494 126.100 118.600 0.010 0.000 2.593 81 c HA 0.358 5.034 4.570 0.176 0.000 0.409 81 c C -0.632 173.551 174.090 0.156 0.000 1.304 81 c CA -0.090 56.278 56.329 0.065 0.000 2.007 81 c CB 0.093 42.603 42.510 0.001 0.000 2.614 81 c HN 0.831 nan 8.230 nan 0.000 0.585 82 W N 6.737 128.018 121.300 -0.032 0.000 2.968 82 W HA 0.253 5.019 4.660 0.177 0.000 0.337 82 W C -0.173 176.331 176.519 -0.026 0.000 1.060 82 W CA -0.503 56.819 57.345 -0.039 0.000 1.240 82 W CB 0.779 30.201 29.460 -0.063 0.000 1.370 82 W HN 0.918 nan 8.180 nan 0.000 0.459 83 N N 2.770 121.381 118.700 -0.150 0.000 2.721 83 N HA -0.204 4.642 4.740 0.176 0.000 0.249 83 N C 0.865 176.373 175.510 -0.003 0.000 1.072 83 N CA 2.298 55.316 53.050 -0.053 0.000 0.710 83 N CB -1.322 37.203 38.487 0.063 0.000 0.993 83 N HN 0.976 nan 8.380 nan 0.000 0.547 84 G N -1.299 107.494 108.800 -0.012 0.000 2.179 84 G HA2 -0.312 3.754 3.960 0.176 0.000 0.260 84 G HA3 -0.312 3.754 3.960 0.176 0.000 0.260 84 G C 0.235 175.177 174.900 0.069 0.000 0.977 84 G CA 0.751 45.863 45.100 0.020 0.000 0.641 84 G HN 0.866 nan 8.290 nan 0.000 0.533 85 I N -2.730 117.894 120.570 0.090 0.000 3.206 85 I HA 0.979 5.255 4.170 0.176 0.000 0.313 85 I C -0.314 175.901 176.117 0.164 0.000 1.103 85 I CA -1.394 59.973 61.300 0.112 0.000 0.985 85 I CB 2.131 40.155 38.000 0.040 0.000 1.240 85 I HN 0.382 nan 8.210 nan 0.000 0.464 86 H N 0.275 119.374 119.070 0.049 0.000 3.016 86 H HA 0.944 5.606 4.556 0.176 0.000 0.362 86 H C -0.390 174.938 175.328 0.000 0.000 1.233 86 H CA -0.204 55.825 56.048 -0.031 0.000 1.124 86 H CB 1.724 31.408 29.762 -0.131 0.000 1.850 86 H HN 1.303 nan 8.280 nan 0.000 0.549 87 G N 0.769 109.457 108.800 -0.186 0.000 2.318 87 G HA2 0.122 4.188 3.960 0.176 0.000 0.367 87 G HA3 0.122 4.188 3.960 0.176 0.000 0.367 87 G C -1.735 173.152 174.900 -0.021 0.000 1.260 87 G CA -0.455 44.575 45.100 -0.116 0.000 1.055 87 G HN 0.912 nan 8.290 nan 0.000 0.484 88 N N 0.771 119.515 118.700 0.074 0.000 2.571 88 N HA 0.500 5.345 4.740 0.176 0.000 0.286 88 N C -2.051 173.428 175.510 -0.051 0.000 1.138 88 N CA -1.339 51.724 53.050 0.022 0.000 0.859 88 N CB 2.680 41.231 38.487 0.107 0.000 1.414 88 N HN 0.254 nan 8.380 nan 0.000 0.529 89 P HA 0.050 nan 4.420 nan 0.000 0.249 89 P C -0.185 177.064 177.300 -0.084 0.000 1.229 89 P CA 0.025 63.059 63.100 -0.111 0.000 0.788 89 P CB 0.167 31.796 31.700 -0.118 0.000 1.072 90 D N 2.753 123.106 120.400 -0.079 0.000 2.451 90 D HA -0.025 4.721 4.640 0.176 0.000 0.254 90 D C -1.140 175.127 176.300 -0.055 0.000 1.204 90 D CA -1.489 52.467 54.000 -0.073 0.000 0.896 90 D CB 0.902 41.644 40.800 -0.097 0.000 1.136 90 D HN 0.137 nan 8.370 nan 0.000 0.499 91 P HA -0.070 nan 4.420 nan 0.000 0.237 91 P C 0.863 178.160 177.300 -0.004 0.000 1.178 91 P CA 0.401 63.485 63.100 -0.026 0.000 0.766 91 P CB 0.072 31.758 31.700 -0.023 0.000 0.876 92 S N -1.650 114.050 115.700 -0.001 0.000 2.558 92 S HA 0.193 4.769 4.470 0.176 0.000 0.217 92 S C 1.197 175.838 174.600 0.068 0.000 0.975 92 S CA -0.103 58.119 58.200 0.036 0.000 0.912 92 S CB -0.730 62.492 63.200 0.038 0.000 0.776 92 S HN 0.145 nan 8.310 nan 0.000 0.526 93 G N 1.943 110.759 108.800 0.028 0.000 2.502 93 G HA2 0.525 4.591 3.960 0.176 0.000 0.305 93 G HA3 0.525 4.591 3.960 0.176 0.000 0.305 93 G C -1.624 173.300 174.900 0.041 0.000 1.190 93 G CA -1.643 43.492 45.100 0.057 0.000 0.933 93 G HN 0.177 nan 8.290 nan 0.000 0.503 94 P HA 0.011 nan 4.420 nan 0.000 0.236 94 P C 0.175 177.448 177.300 -0.045 0.000 1.177 94 P CA 0.623 63.720 63.100 -0.006 0.000 0.773 94 P CB 0.524 32.209 31.700 -0.025 0.000 0.878 95 N N 0.458 119.129 118.700 -0.048 0.000 2.726 95 N HA 0.168 5.014 4.740 0.176 0.000 0.253 95 N C -2.735 172.768 175.510 -0.012 0.000 1.530 95 N CA -1.931 51.102 53.050 -0.028 0.000 0.772 95 N CB 0.642 39.105 38.487 -0.040 0.000 1.220 95 N HN -0.066 nan 8.380 nan 0.000 0.508 96 P HA 0.176 nan 4.420 nan 0.000 0.225 96 P C -0.870 176.333 177.300 -0.162 0.000 1.813 96 P CA -0.011 63.041 63.100 -0.081 0.000 1.013 96 P CB 0.229 31.890 31.700 -0.066 0.000 1.961 97 V N 1.493 121.248 119.914 -0.266 0.000 2.888 97 V HA 0.518 4.744 4.120 0.176 0.000 0.309 97 V C 0.331 175.837 176.094 -0.980 0.000 1.114 97 V CA -0.503 61.448 62.300 -0.582 0.000 0.940 97 V CB 2.513 33.967 31.823 -0.614 0.000 1.021 97 V HN 0.415 nan 8.190 nan 0.000 0.426 98 T N -0.710 113.253 114.554 -0.985 0.000 2.930 98 T HA 0.795 5.251 4.350 0.176 0.000 0.290 98 T C -1.213 172.894 174.700 -0.988 0.000 1.052 98 T CA -0.582 60.976 62.100 -0.903 0.000 1.017 98 T CB 2.227 70.855 68.868 -0.399 0.000 1.137 98 T HN 0.624 nan 8.240 nan 0.000 0.511 99 W N 0.289 121.412 121.300 -0.296 0.000 3.062 99 W HA 0.418 5.184 4.660 0.176 0.000 0.336 99 W C 0.076 176.534 176.519 -0.100 0.000 1.224 99 W CA -1.032 56.206 57.345 -0.178 0.000 1.159 99 W CB 1.534 30.902 29.460 -0.152 0.000 1.454 99 W HN 0.997 nan 8.180 nan 0.000 0.569 100 T N -1.066 113.637 114.554 0.247 0.000 2.900 100 T HA 0.213 4.669 4.350 0.176 0.000 0.307 100 T C 0.196 175.082 174.700 0.310 0.000 1.065 100 T CA -0.228 61.995 62.100 0.206 0.000 1.105 100 T CB 0.650 69.605 68.868 0.145 0.000 0.979 100 T HN 0.375 nan 8.240 nan 0.000 0.544 101 c N 3.248 121.995 118.600 0.245 0.000 2.632 101 c HA 0.400 5.075 4.570 0.176 0.000 0.415 101 c C 0.716 174.881 174.090 0.124 0.000 1.332 101 c CA -0.364 56.076 56.329 0.185 0.000 1.874 101 c CB -1.191 41.376 42.510 0.096 0.000 2.596 101 c HN 0.866 nan 8.230 nan 0.000 0.590 102 Q N 1.898 121.758 119.800 0.100 0.000 2.495 102 Q HA 0.371 4.817 4.340 0.176 0.000 0.287 102 Q C -0.544 175.506 176.000 0.083 0.000 1.078 102 Q CA -0.718 55.145 55.803 0.099 0.000 0.793 102 Q CB 1.883 30.698 28.738 0.128 0.000 1.459 102 Q HN 0.845 nan 8.270 nan 0.000 0.422 103 N N -0.092 118.661 118.700 0.088 0.000 2.431 103 N HA -0.026 4.820 4.740 0.176 0.000 0.289 103 N C 0.668 176.244 175.510 0.110 0.000 1.277 103 N CA -0.274 52.833 53.050 0.095 0.000 0.972 103 N CB 0.246 38.777 38.487 0.073 0.000 1.143 103 N HN 0.690 nan 8.380 nan 0.000 0.578 104 E N -0.671 119.603 120.200 0.124 0.000 2.409 104 E HA -0.137 4.319 4.350 0.176 0.000 0.198 104 E C -0.045 176.619 176.600 0.107 0.000 1.024 104 E CA 1.008 57.480 56.400 0.119 0.000 0.861 104 E CB -0.216 29.585 29.700 0.169 0.000 0.788 104 E HN 0.466 nan 8.360 nan 0.000 0.521 105 K N 0.696 121.165 120.400 0.115 0.000 2.410 105 K HA 0.187 4.613 4.320 0.176 0.000 0.200 105 K C 0.147 176.849 176.600 0.170 0.000 1.023 105 K CA 0.015 56.386 56.287 0.139 0.000 1.149 105 K CB 0.393 32.961 32.500 0.113 0.000 0.859 105 K HN 0.031 nan 8.250 nan 0.000 0.514 106 S N 1.045 116.845 115.700 0.167 0.000 3.586 106 S HA -0.177 4.399 4.470 0.176 0.000 0.309 106 S C -0.149 174.531 174.600 0.134 0.000 1.195 106 S CA 0.726 59.031 58.200 0.174 0.000 0.895 106 S CB -1.310 62.028 63.200 0.229 0.000 0.983 106 S HN 0.510 nan 8.310 nan 0.000 0.563 107 Q N 0.912 120.780 119.800 0.112 0.000 2.241 107 Q HA 0.424 4.870 4.340 0.176 0.000 0.254 107 Q C 0.155 176.206 176.000 0.085 0.000 0.917 107 Q CA -0.337 55.520 55.803 0.090 0.000 0.919 107 Q CB 1.017 29.800 28.738 0.075 0.000 1.237 107 Q HN 0.224 nan 8.270 nan 0.000 0.434 108 T N 3.447 118.048 114.554 0.079 0.000 2.928 108 T HA 0.254 4.710 4.350 0.176 0.000 0.305 108 T C 0.255 174.988 174.700 0.056 0.000 1.035 108 T CA 0.132 62.277 62.100 0.075 0.000 1.145 108 T CB -0.092 68.818 68.868 0.069 0.000 0.963 108 T HN 0.433 nan 8.240 nan 0.000 0.545 109 I N 0.510 121.111 120.570 0.052 0.000 2.740 109 I HA 0.652 4.928 4.170 0.176 0.000 0.303 109 I C -0.411 175.719 176.117 0.022 0.000 1.044 109 I CA -1.269 60.051 61.300 0.034 0.000 1.064 109 I CB 2.104 40.123 38.000 0.032 0.000 1.249 109 I HN 0.261 nan 8.210 nan 0.000 0.433 110 N N 4.635 123.339 118.700 0.007 0.000 2.527 110 N HA 0.497 5.343 4.740 0.176 0.000 0.236 110 N C -1.035 174.462 175.510 -0.022 0.000 0.999 110 N CA -0.366 52.678 53.050 -0.009 0.000 0.935 110 N CB 1.184 39.664 38.487 -0.012 0.000 1.132 110 N HN 0.671 nan 8.380 nan 0.000 0.511 111 V N 1.773 121.667 119.914 -0.033 0.000 2.914 111 V HA 0.792 5.017 4.120 0.176 0.000 0.314 111 V C -2.365 173.678 176.094 -0.085 0.000 1.084 111 V CA -2.010 60.261 62.300 -0.047 0.000 0.963 111 V CB 1.583 33.386 31.823 -0.033 0.000 1.025 111 V HN 0.404 nan 8.190 nan 0.000 0.432 112 P HA 0.227 nan 4.420 nan 0.000 0.272 112 P C -0.596 176.572 177.300 -0.220 0.000 1.223 112 P CA -0.265 62.744 63.100 -0.153 0.000 0.784 112 P CB 0.284 31.913 31.700 -0.118 0.000 0.923 113 N N 0.780 119.242 118.700 -0.397 0.000 2.357 113 N HA 0.177 5.023 4.740 0.176 0.000 0.257 113 N C 1.611 176.887 175.510 -0.389 0.000 1.250 113 N CA 1.691 54.325 53.050 -0.692 0.000 0.862 113 N CB -0.420 37.160 38.487 -1.511 0.000 1.066 113 N HN 0.805 nan 8.380 nan 0.000 0.468 114 G N 0.739 109.474 108.800 -0.108 0.000 2.195 114 G HA2 -0.268 3.798 3.960 0.176 0.000 0.224 114 G HA3 -0.268 3.798 3.960 0.176 0.000 0.224 114 G C 0.142 175.117 174.900 0.125 0.000 0.990 114 G CA 0.147 45.336 45.100 0.149 0.000 0.639 114 G HN 0.624 nan 8.290 nan 0.000 0.514 115 T N 1.832 116.384 114.554 -0.004 0.000 2.870 115 T HA 0.464 4.920 4.350 0.176 0.000 0.300 115 T C 1.027 175.665 174.700 -0.104 0.000 0.989 115 T CA 0.097 62.162 62.100 -0.059 0.000 1.139 115 T CB 0.982 69.817 68.868 -0.055 0.000 0.920 115 T HN 0.324 nan 8.240 nan 0.000 0.537 116 I N 4.247 124.678 120.570 -0.232 0.000 2.533 116 I HA 0.222 4.498 4.170 0.176 0.000 0.284 116 I C 0.530 176.581 176.117 -0.112 0.000 1.109 116 I CA -0.144 60.986 61.300 -0.284 0.000 1.412 116 I CB 0.308 37.997 38.000 -0.519 0.000 1.396 116 I HN 0.357 nan 8.210 nan 0.000 0.543 117 V N 4.894 124.723 119.914 -0.141 0.000 3.001 117 V HA 0.526 4.752 4.120 0.176 0.000 0.314 117 V C -0.154 175.906 176.094 -0.056 0.000 1.099 117 V CA -1.267 60.993 62.300 -0.067 0.000 0.989 117 V CB 1.755 33.460 31.823 -0.196 0.000 1.040 117 V HN 0.500 nan 8.190 nan 0.000 0.434 118 L N 2.767 124.048 121.223 0.096 0.000 2.578 118 L HA 0.211 4.657 4.340 0.176 0.000 0.279 118 L C 1.821 178.620 176.870 -0.119 0.000 1.227 118 L CA 1.020 55.918 54.840 0.097 0.000 0.900 118 L CB 0.397 42.497 42.059 0.069 0.000 1.144 118 L HN 1.040 nan 8.230 nan 0.000 0.496 119 G N 1.467 110.289 108.800 0.037 0.000 2.421 119 G HA2 -0.155 3.911 3.960 0.176 0.000 0.217 119 G HA3 -0.155 3.911 3.960 0.176 0.000 0.217 119 G C 0.373 175.362 174.900 0.149 0.000 1.143 119 G CA 0.505 45.638 45.100 0.055 0.000 0.784 119 G HN 0.708 nan 8.290 nan 0.000 0.541 120 D N -1.192 119.318 120.400 0.184 0.000 2.668 120 D HA 0.273 5.019 4.640 0.176 0.000 0.247 120 D C -1.957 174.456 176.300 0.189 0.000 1.268 120 D CA -1.619 52.473 54.000 0.153 0.000 0.842 120 D CB 1.316 42.285 40.800 0.281 0.000 1.399 120 D HN -0.089 nan 8.370 nan 0.000 0.530 121 P HA -0.144 nan 4.420 nan 0.000 0.216 121 P C 1.644 179.060 177.300 0.193 0.000 1.157 121 P CA 1.013 64.203 63.100 0.149 0.000 0.880 121 P CB -0.063 31.729 31.700 0.154 0.000 0.791 122 W N 0.070 121.435 121.300 0.107 0.000 2.317 122 W HA -0.218 4.548 4.660 0.176 0.000 0.318 122 W C 1.860 178.458 176.519 0.131 0.000 1.227 122 W CA 1.109 58.524 57.345 0.117 0.000 1.269 122 W CB -0.847 28.698 29.460 0.142 0.000 1.155 122 W HN -0.137 nan 8.180 nan 0.000 0.484 123 I N 1.476 122.108 120.570 0.103 0.000 2.500 123 I HA -0.210 4.065 4.170 0.176 0.000 0.252 123 I C 1.866 178.014 176.117 0.052 0.000 1.142 123 I CA 1.658 62.950 61.300 -0.013 0.000 1.451 123 I CB -0.694 37.316 38.000 0.018 0.000 1.093 123 I HN -0.163 nan 8.210 nan 0.000 0.430 124 D N -0.394 120.074 120.400 0.113 0.000 2.123 124 D HA -0.089 4.657 4.640 0.176 0.000 0.200 124 D C 1.922 178.183 176.300 -0.066 0.000 0.976 124 D CA 2.101 56.166 54.000 0.107 0.000 0.831 124 D CB -0.079 40.811 40.800 0.150 0.000 0.974 124 D HN 0.465 nan 8.370 nan 0.000 0.469 125 T N -4.705 109.793 114.554 -0.094 0.000 3.080 125 T HA 0.298 4.754 4.350 0.176 0.000 0.280 125 T C 1.608 176.213 174.700 -0.158 0.000 0.926 125 T CA 0.329 62.362 62.100 -0.113 0.000 0.883 125 T CB 0.494 69.317 68.868 -0.075 0.000 1.194 125 T HN 0.066 nan 8.240 nan 0.000 0.541 126 G N 1.730 110.340 108.800 -0.316 0.000 2.641 126 G HA2 0.169 4.235 3.960 0.176 0.000 0.211 126 G HA3 0.169 4.235 3.960 0.176 0.000 0.211 126 G C 0.457 174.782 174.900 -0.959 0.000 1.190 126 G CA -0.317 44.466 45.100 -0.529 0.000 0.842 126 G HN 0.593 nan 8.290 nan 0.000 0.585 127 K N 2.321 121.739 120.400 -1.636 0.000 2.530 127 K HA 0.061 4.487 4.320 0.176 0.000 0.280 127 K C 0.017 176.156 176.600 -0.769 0.000 1.004 127 K CA 0.269 55.746 56.287 -1.350 0.000 1.071 127 K CB 0.103 31.898 32.500 -1.175 0.000 0.876 127 K HN 0.291 nan 8.250 nan 0.000 0.487 128 T N 1.823 116.062 114.554 -0.526 0.000 2.832 128 T HA 0.346 4.802 4.350 0.176 0.000 0.296 128 T C -0.116 174.298 174.700 -0.477 0.000 0.968 128 T CA -0.559 61.344 62.100 -0.328 0.000 1.107 128 T CB 0.271 69.058 68.868 -0.135 0.000 0.916 128 T HN 0.358 nan 8.240 nan 0.000 0.517 129 F N 0.633 120.522 119.950 -0.103 0.000 2.790 129 F HA 0.692 5.325 4.527 0.177 0.000 0.386 129 F C 0.858 176.612 175.800 -0.076 0.000 1.206 129 F CA -1.614 56.328 58.000 -0.096 0.000 1.109 129 F CB 0.491 39.411 39.000 -0.133 0.000 1.469 129 F HN 0.796 nan 8.300 nan 0.000 0.513 130 A N 0.462 123.394 122.820 0.187 0.000 2.553 130 A HA 0.378 4.804 4.320 0.176 0.000 0.258 130 A C 1.084 178.683 177.584 0.025 0.000 1.069 130 A CA 0.989 53.062 52.037 0.061 0.000 0.767 130 A CB -1.474 17.534 19.000 0.014 0.000 0.997 130 A HN 1.658 nan 8.150 nan 0.000 0.512 131 G N 2.520 111.329 108.800 0.016 0.000 2.179 131 G HA2 -0.214 3.852 3.960 0.176 0.000 0.260 131 G HA3 -0.214 3.852 3.960 0.176 0.000 0.260 131 G C -0.061 174.843 174.900 0.007 0.000 0.977 131 G CA 0.287 45.390 45.100 0.004 0.000 0.641 131 G HN 0.832 nan 8.290 nan 0.000 0.533 132 D N 1.540 121.948 120.400 0.014 0.000 2.424 132 D HA 0.471 5.217 4.640 0.176 0.000 0.244 132 D C 1.197 177.515 176.300 0.031 0.000 1.134 132 D CA 1.260 55.268 54.000 0.014 0.000 0.881 132 D CB 1.154 41.961 40.800 0.011 0.000 1.191 132 D HN 0.541 nan 8.370 nan 0.000 0.445 133 T N -1.375 113.201 114.554 0.037 0.000 2.950 133 T HA 0.230 4.686 4.350 0.176 0.000 0.288 133 T C 0.524 175.302 174.700 0.131 0.000 1.035 133 T CA -0.950 61.195 62.100 0.075 0.000 1.028 133 T CB 1.179 70.075 68.868 0.046 0.000 1.109 133 T HN 0.495 nan 8.240 nan 0.000 0.514 134 W N 0.742 122.033 121.300 -0.015 0.000 2.800 134 W HA 0.234 5.000 4.660 0.176 0.000 0.249 134 W C 0.500 177.012 176.519 -0.012 0.000 1.294 134 W CA 0.211 57.549 57.345 -0.011 0.000 1.402 134 W CB -0.184 29.274 29.460 -0.004 0.000 1.126 134 W HN 0.696 nan 8.180 nan 0.000 0.652 135 D N 1.581 121.909 120.400 -0.120 0.000 3.057 135 D HA 0.061 4.807 4.640 0.176 0.000 0.246 135 D C -0.438 175.763 176.300 -0.165 0.000 1.238 135 D CA 0.143 53.999 54.000 -0.239 0.000 0.949 135 D CB -0.625 40.098 40.800 -0.129 0.000 1.086 135 D HN 0.418 nan 8.370 nan 0.000 0.487 136 Q N -0.861 118.841 119.800 -0.165 0.000 2.377 136 Q HA 0.444 4.890 4.340 0.176 0.000 0.279 136 Q C -2.497 173.433 176.000 -0.117 0.000 1.049 136 Q CA -1.586 54.147 55.803 -0.116 0.000 0.825 136 Q CB 1.722 30.416 28.738 -0.073 0.000 1.401 136 Q HN -0.243 nan 8.270 nan 0.000 0.404 137 P HA -0.015 nan 4.420 nan 0.000 0.217 137 P C 0.118 177.389 177.300 -0.049 0.000 1.150 137 P CA 1.215 64.263 63.100 -0.086 0.000 0.832 137 P CB 0.065 31.711 31.700 -0.091 0.000 0.787 138 I N -6.598 113.949 120.570 -0.038 0.000 2.894 138 I HA 0.807 5.083 4.170 0.176 0.000 0.302 138 I C -0.545 175.551 176.117 -0.037 0.000 1.188 138 I CA -1.408 59.884 61.300 -0.013 0.000 1.014 138 I CB 2.119 40.145 38.000 0.043 0.000 1.242 138 I HN -0.243 nan 8.210 nan 0.000 0.430 139 A N 3.245 126.035 122.820 -0.049 0.000 3.907 139 A HA 1.030 5.456 4.320 0.176 0.000 0.166 139 A C 0.723 178.273 177.584 -0.055 0.000 0.948 139 A CA -0.493 51.512 52.037 -0.054 0.000 1.077 139 A CB -0.497 18.458 19.000 -0.075 0.000 1.553 139 A HN 2.282 nan 8.150 nan 0.000 0.740 140 G N -0.797 107.998 108.800 -0.008 0.000 2.752 140 G HA2 -0.215 3.850 3.960 0.176 0.000 0.234 140 G HA3 -0.215 3.850 3.960 0.176 0.000 0.234 140 G C 0.262 175.185 174.900 0.039 0.000 1.367 140 G CA 0.350 45.500 45.100 0.082 0.000 0.879 140 G HN 0.783 nan 8.290 nan 0.000 0.563 141 N N -0.418 118.238 118.700 -0.074 0.000 2.149 141 N HA -0.072 4.774 4.740 0.176 0.000 0.188 141 N C 2.422 177.694 175.510 -0.397 0.000 1.019 141 N CA 1.694 54.559 53.050 -0.307 0.000 0.857 141 N CB -0.271 38.171 38.487 -0.075 0.000 0.997 141 N HN 0.560 nan 8.380 nan 0.000 0.426 142 I N 0.763 121.101 120.570 -0.387 0.000 2.252 142 I HA -0.249 4.027 4.170 0.176 0.000 0.245 142 I C 2.039 177.953 176.117 -0.337 0.000 1.102 142 I CA 0.950 61.982 61.300 -0.447 0.000 1.385 142 I CB -0.272 37.503 38.000 -0.374 0.000 1.064 142 I HN 0.117 nan 8.210 nan 0.000 0.414 143 N N 0.471 119.037 118.700 -0.223 0.000 2.166 143 N HA -0.217 4.629 4.740 0.176 0.000 0.186 143 N C 1.912 177.300 175.510 -0.202 0.000 1.019 143 N CA 1.229 54.174 53.050 -0.176 0.000 0.856 143 N CB 0.072 38.497 38.487 -0.104 0.000 0.993 143 N HN 0.187 nan 8.380 nan 0.000 0.426 144 Q N 0.135 119.790 119.800 -0.242 0.000 2.170 144 Q HA -0.053 4.393 4.340 0.176 0.000 0.203 144 Q C 2.147 177.968 176.000 -0.297 0.000 0.976 144 Q CA 0.777 56.413 55.803 -0.277 0.000 0.858 144 Q CB -0.304 28.196 28.738 -0.396 0.000 0.907 144 Q HN 0.513 nan 8.270 nan 0.000 0.433 145 L N 0.898 121.915 121.223 -0.344 0.000 2.046 145 L HA -0.202 4.244 4.340 0.176 0.000 0.208 145 L C 1.933 178.643 176.870 -0.267 0.000 1.077 145 L CA 0.952 55.601 54.840 -0.319 0.000 0.747 145 L CB -0.476 41.358 42.059 -0.374 0.000 0.896 145 L HN 0.203 nan 8.230 nan 0.000 0.432 146 N N 0.142 118.676 118.700 -0.276 0.000 2.244 146 N HA -0.193 4.653 4.740 0.176 0.000 0.183 146 N C 1.743 177.156 175.510 -0.162 0.000 1.016 146 N CA 1.012 53.932 53.050 -0.217 0.000 0.866 146 N CB -0.142 38.218 38.487 -0.211 0.000 0.980 146 N HN 0.341 nan 8.380 nan 0.000 0.430 147 K N 1.213 121.518 120.400 -0.160 0.000 2.097 147 K HA -0.006 4.420 4.320 0.176 0.000 0.206 147 K C 1.931 178.458 176.600 -0.121 0.000 1.049 147 K CA 0.628 56.839 56.287 -0.128 0.000 0.933 147 K CB -0.052 32.373 32.500 -0.125 0.000 0.717 147 K HN 0.089 nan 8.250 nan 0.000 0.442 148 L N 0.900 122.038 121.223 -0.142 0.000 2.131 148 L HA -0.166 4.280 4.340 0.176 0.000 0.210 148 L C 1.875 178.687 176.870 -0.097 0.000 1.092 148 L CA 1.239 56.007 54.840 -0.120 0.000 0.759 148 L CB -0.285 41.695 42.059 -0.132 0.000 0.903 148 L HN 0.120 nan 8.230 nan 0.000 0.435 149 K N -0.036 120.301 120.400 -0.105 0.000 2.616 149 K HA -0.123 4.303 4.320 0.176 0.000 0.192 149 K C 1.634 178.190 176.600 -0.073 0.000 1.031 149 K CA 0.472 56.707 56.287 -0.088 0.000 1.004 149 K CB 0.019 32.461 32.500 -0.096 0.000 0.810 149 K HN 0.491 nan 8.250 nan 0.000 0.497 150 Q N -0.774 118.983 119.800 -0.071 0.000 2.373 150 Q HA -0.043 4.403 4.340 0.176 0.000 0.210 150 Q C 1.984 177.955 176.000 -0.049 0.000 0.913 150 Q CA 1.262 57.030 55.803 -0.058 0.000 0.911 150 Q CB 0.544 29.247 28.738 -0.059 0.000 1.040 150 Q HN 0.390 nan 8.270 nan 0.000 0.521 151 T N -1.628 112.895 114.554 -0.052 0.000 2.866 151 T HA -0.041 4.415 4.350 0.176 0.000 0.250 151 T C 0.837 175.516 174.700 -0.035 0.000 1.033 151 T CA 0.385 62.460 62.100 -0.041 0.000 1.145 151 T CB -0.254 68.589 68.868 -0.042 0.000 0.866 151 T HN 0.068 nan 8.240 nan 0.000 0.434 152 N N 2.646 121.322 118.700 -0.040 0.000 2.609 152 N HA 0.280 5.126 4.740 0.176 0.000 0.234 152 N C -2.343 173.140 175.510 -0.045 0.000 1.001 152 N CA -2.149 50.879 53.050 -0.036 0.000 0.926 152 N CB 1.765 40.234 38.487 -0.031 0.000 1.130 152 N HN 0.067 nan 8.380 nan 0.000 0.510 153 P HA 0.028 nan 4.420 nan 0.000 0.229 153 P C -0.116 177.156 177.300 -0.047 0.000 1.160 153 P CA 0.985 64.058 63.100 -0.044 0.000 0.777 153 P CB 0.230 31.909 31.700 -0.035 0.000 0.814 154 N N -1.001 117.670 118.700 -0.048 0.000 2.422 154 N HA 0.039 4.885 4.740 0.176 0.000 0.181 154 N C 0.299 175.753 175.510 -0.093 0.000 1.080 154 N CA -0.310 52.706 53.050 -0.057 0.000 0.893 154 N CB -0.290 38.170 38.487 -0.045 0.000 0.973 154 N HN 0.057 nan 8.380 nan 0.000 0.456 155 L N 1.805 122.975 121.223 -0.089 0.000 2.540 155 L HA 0.037 4.483 4.340 0.176 0.000 0.276 155 L C -0.342 176.457 176.870 -0.119 0.000 1.212 155 L CA 0.489 55.262 54.840 -0.113 0.000 0.893 155 L CB 0.342 42.355 42.059 -0.077 0.000 1.138 155 L HN -0.083 nan 8.230 nan 0.000 0.491 156 K N 3.267 123.560 120.400 -0.178 0.000 2.203 156 K HA 0.565 4.991 4.320 0.176 0.000 0.251 156 K C -0.466 176.165 176.600 0.051 0.000 0.944 156 K CA -0.479 55.769 56.287 -0.065 0.000 0.829 156 K CB 1.784 34.248 32.500 -0.060 0.000 1.125 156 K HN 0.753 nan 8.250 nan 0.000 0.430 157 T N -0.871 113.756 114.554 0.123 0.000 2.856 157 T HA 0.771 5.227 4.350 0.176 0.000 0.283 157 T C 0.206 175.182 174.700 0.460 0.000 1.008 157 T CA -0.785 61.447 62.100 0.219 0.000 0.997 157 T CB 0.832 69.708 68.868 0.013 0.000 0.992 157 T HN 0.398 nan 8.240 nan 0.000 0.454 158 I N 2.402 123.269 120.570 0.495 0.000 2.533 158 I HA 0.429 4.705 4.170 0.176 0.000 0.290 158 I C -0.953 175.265 176.117 0.169 0.000 1.056 158 I CA -1.326 60.184 61.300 0.349 0.000 1.057 158 I CB 2.239 40.349 38.000 0.183 0.000 1.240 158 I HN 0.624 nan 8.210 nan 0.000 0.423 159 I N 4.991 125.413 120.570 -0.247 0.000 2.325 159 I HA 0.261 4.536 4.170 0.176 0.000 0.291 159 I C -0.024 176.031 176.117 -0.103 0.000 1.019 159 I CA 0.612 61.634 61.300 -0.463 0.000 1.302 159 I CB 1.053 38.470 38.000 -0.971 0.000 1.401 159 I HN 0.430 nan 8.210 nan 0.000 0.485 160 S N 6.120 121.874 115.700 0.090 0.000 2.475 160 S HA 0.526 5.102 4.470 0.176 0.000 0.281 160 S C -0.458 174.397 174.600 0.425 0.000 1.198 160 S CA -0.637 57.750 58.200 0.311 0.000 1.063 160 S CB 1.116 64.629 63.200 0.522 0.000 0.972 160 S HN 0.432 nan 8.310 nan 0.000 0.486 161 V N 3.504 123.656 119.914 0.396 0.000 2.435 161 V HA 0.800 5.026 4.120 0.176 0.000 0.290 161 V C 0.983 177.353 176.094 0.460 0.000 1.030 161 V CA 0.527 63.053 62.300 0.377 0.000 0.881 161 V CB 0.418 32.448 31.823 0.344 0.000 0.983 161 V HN 1.192 nan 8.190 nan 0.000 0.445 162 G N 3.605 112.559 108.800 0.256 0.000 2.936 162 G HA2 0.391 4.457 3.960 0.176 0.000 0.237 162 G HA3 0.391 4.457 3.960 0.176 0.000 0.237 162 G C 0.577 175.148 174.900 -0.549 0.000 1.403 162 G CA -0.002 45.159 45.100 0.101 0.000 1.011 162 G HN 2.438 nan 8.290 nan 0.000 0.568 163 G N -1.899 106.648 108.800 -0.421 0.000 2.698 163 G HA2 -0.023 4.043 3.960 0.176 0.000 0.225 163 G HA3 -0.023 4.043 3.960 0.176 0.000 0.225 163 G C 0.834 175.569 174.900 -0.276 0.000 1.345 163 G CA 0.667 45.408 45.100 -0.599 0.000 0.871 163 G HN 1.948 nan 8.290 nan 0.000 0.540 164 W N -0.174 120.893 121.300 -0.388 0.000 2.338 164 W HA -0.116 4.650 4.660 0.177 0.000 0.304 164 W C 2.180 178.561 176.519 -0.231 0.000 1.212 164 W CA 2.423 59.599 57.345 -0.282 0.000 1.264 164 W CB -0.344 28.969 29.460 -0.244 0.000 1.142 164 W HN 0.554 nan 8.180 nan 0.000 0.512 165 T N -0.778 113.620 114.554 -0.261 0.000 3.035 165 T HA -0.086 4.370 4.350 0.176 0.000 0.259 165 T C 0.228 174.868 174.700 -0.100 0.000 1.078 165 T CA 0.775 62.695 62.100 -0.300 0.000 1.132 165 T CB -0.276 68.362 68.868 -0.384 0.000 0.900 165 T HN 0.042 nan 8.240 nan 0.000 0.480 166 W N 1.476 122.641 121.300 -0.226 0.000 2.159 166 W HA 0.560 5.326 4.660 0.177 0.000 0.375 166 W C 0.770 177.137 176.519 -0.253 0.000 0.794 166 W CA -1.316 55.909 57.345 -0.200 0.000 2.716 166 W CB -0.700 28.677 29.460 -0.137 0.000 1.583 166 W HN 0.060 nan 8.180 nan 0.000 0.702 167 S N 0.664 116.344 115.700 -0.033 0.000 2.540 167 S HA -0.091 4.485 4.470 0.176 0.000 0.218 167 S C 1.787 176.313 174.600 -0.123 0.000 0.977 167 S CA -0.013 58.193 58.200 0.009 0.000 0.918 167 S CB 0.068 63.316 63.200 0.081 0.000 0.806 167 S HN 0.352 nan 8.310 nan 0.000 0.496 168 N N 1.554 120.151 118.700 -0.172 0.000 2.459 168 N HA -0.063 4.783 4.740 0.176 0.000 0.181 168 N C 1.094 176.428 175.510 -0.294 0.000 1.046 168 N CA 0.586 53.516 53.050 -0.200 0.000 0.904 168 N CB -0.034 38.352 38.487 -0.169 0.000 0.964 168 N HN 0.184 nan 8.380 nan 0.000 0.444 169 R N -0.945 119.316 120.500 -0.397 0.000 2.437 169 R HA 0.233 4.679 4.340 0.176 0.000 0.257 169 R C 1.069 177.029 176.300 -0.567 0.000 0.927 169 R CA -0.382 55.417 56.100 -0.501 0.000 1.078 169 R CB -0.487 29.557 30.300 -0.427 0.000 1.161 169 R HN 0.121 nan 8.270 nan 0.000 0.529 170 F N 1.170 120.684 119.950 -0.726 0.000 2.126 170 F HA -0.215 4.419 4.527 0.177 0.000 0.299 170 F C 2.671 177.790 175.800 -1.136 0.000 1.096 170 F CA 1.823 59.092 58.000 -1.219 0.000 1.255 170 F CB -0.596 36.969 39.000 -2.392 0.000 0.997 170 F HN -0.003 nan 8.300 nan 0.000 0.479 171 S N -0.289 115.073 115.700 -0.562 0.000 2.368 171 S HA -0.192 4.384 4.470 0.176 0.000 0.225 171 S C 1.893 176.397 174.600 -0.159 0.000 1.030 171 S CA 1.768 59.885 58.200 -0.139 0.000 0.999 171 S CB -0.419 62.827 63.200 0.077 0.000 0.844 171 S HN 0.313 nan 8.310 nan 0.000 0.459 172 D N 0.709 120.941 120.400 -0.279 0.000 2.117 172 D HA -0.059 4.687 4.640 0.176 0.000 0.197 172 D C 2.135 178.393 176.300 -0.070 0.000 0.987 172 D CA 1.091 54.928 54.000 -0.273 0.000 0.829 172 D CB -0.621 39.738 40.800 -0.735 0.000 0.961 172 D HN 0.313 nan 8.370 nan 0.000 0.460 173 V N 1.560 121.414 119.914 -0.100 0.000 2.295 173 V HA -0.215 4.011 4.120 0.176 0.000 0.246 173 V C 2.461 178.540 176.094 -0.024 0.000 1.049 173 V CA 1.883 64.195 62.300 0.020 0.000 1.024 173 V CB -0.721 31.020 31.823 -0.137 0.000 0.648 173 V HN 0.195 nan 8.190 nan 0.000 0.447 174 A N -0.483 122.279 122.820 -0.097 0.000 2.168 174 A HA 0.166 4.592 4.320 0.176 0.000 0.215 174 A C 2.263 179.885 177.584 0.062 0.000 1.152 174 A CA 1.321 53.361 52.037 0.006 0.000 0.716 174 A CB -0.452 18.605 19.000 0.095 0.000 0.794 174 A HN 0.544 nan 8.150 nan 0.000 0.465 175 A N -0.370 122.480 122.820 0.049 0.000 2.066 175 A HA 0.246 4.672 4.320 0.176 0.000 0.218 175 A C 1.408 179.029 177.584 0.062 0.000 1.157 175 A CA 1.628 53.700 52.037 0.059 0.000 0.670 175 A CB -0.491 18.535 19.000 0.045 0.000 0.804 175 A HN 0.762 nan 8.150 nan 0.000 0.453 176 T N -6.289 108.307 114.554 0.069 0.000 2.896 176 T HA 0.644 5.099 4.350 0.176 0.000 0.297 176 T C 0.844 175.580 174.700 0.061 0.000 1.108 176 T CA -0.036 62.101 62.100 0.062 0.000 1.004 176 T CB 1.497 70.403 68.868 0.064 0.000 1.159 176 T HN 0.523 nan 8.240 nan 0.000 0.499 177 A N 1.129 123.979 122.820 0.051 0.000 1.908 177 A HA 0.231 4.657 4.320 0.176 0.000 0.218 177 A C 2.536 180.150 177.584 0.050 0.000 1.181 177 A CA 2.096 54.162 52.037 0.049 0.000 0.627 177 A CB -1.480 17.543 19.000 0.039 0.000 0.818 177 A HN 1.381 nan 8.150 nan 0.000 0.445 178 A N -0.332 122.513 122.820 0.043 0.000 1.902 178 A HA -0.094 4.332 4.320 0.176 0.000 0.217 178 A C 2.418 180.028 177.584 0.043 0.000 1.181 178 A CA 2.493 54.550 52.037 0.033 0.000 0.623 178 A CB -1.309 17.702 19.000 0.018 0.000 0.818 178 A HN 0.738 nan 8.150 nan 0.000 0.443 179 T N -2.435 112.157 114.554 0.062 0.000 2.985 179 T HA -0.033 4.423 4.350 0.176 0.000 0.266 179 T C 1.903 176.676 174.700 0.121 0.000 1.076 179 T CA 0.933 63.086 62.100 0.088 0.000 1.135 179 T CB -0.283 68.670 68.868 0.142 0.000 0.890 179 T HN 0.489 nan 8.240 nan 0.000 0.480 180 R N 0.929 121.488 120.500 0.099 0.000 2.096 180 R HA -0.038 4.408 4.340 0.176 0.000 0.235 180 R C 2.596 178.983 176.300 0.145 0.000 1.127 180 R CA 1.621 57.787 56.100 0.111 0.000 0.968 180 R CB -0.267 30.083 30.300 0.084 0.000 0.861 180 R HN 0.455 nan 8.270 nan 0.000 0.440 181 E N 0.529 120.790 120.200 0.102 0.000 2.047 181 E HA -0.132 4.324 4.350 0.176 0.000 0.191 181 E C 1.885 178.538 176.600 0.089 0.000 0.987 181 E CA 1.117 57.569 56.400 0.085 0.000 0.799 181 E CB -0.030 29.702 29.700 0.053 0.000 0.752 181 E HN 0.009 nan 8.360 nan 0.000 0.449 182 V N 0.534 120.498 119.914 0.082 0.000 2.287 182 V HA -0.240 3.986 4.120 0.176 0.000 0.248 182 V C 2.127 178.279 176.094 0.098 0.000 1.053 182 V CA 2.080 64.417 62.300 0.060 0.000 1.027 182 V CB -0.659 31.182 31.823 0.029 0.000 0.646 182 V HN 0.356 nan 8.190 nan 0.000 0.447 183 F N 1.177 121.132 119.950 0.008 0.000 2.102 183 F HA -0.155 4.478 4.527 0.176 0.000 0.298 183 F C 2.283 178.094 175.800 0.019 0.000 1.105 183 F CA 1.575 59.583 58.000 0.013 0.000 1.239 183 F CB -0.577 38.444 39.000 0.034 0.000 0.991 183 F HN 0.074 nan 8.300 nan 0.000 0.474 184 A N 0.476 123.468 122.820 0.287 0.000 1.877 184 A HA -0.225 4.201 4.320 0.176 0.000 0.216 184 A C 2.087 179.690 177.584 0.032 0.000 1.186 184 A CA 1.951 54.089 52.037 0.169 0.000 0.620 184 A CB -1.000 18.098 19.000 0.164 0.000 0.822 184 A HN 0.510 nan 8.150 nan 0.000 0.443 185 N N 0.426 119.140 118.700 0.024 0.000 2.166 185 N HA -0.137 4.709 4.740 0.176 0.000 0.186 185 N C 2.053 177.535 175.510 -0.047 0.000 1.019 185 N CA 1.779 54.823 53.050 -0.010 0.000 0.856 185 N CB -0.447 38.040 38.487 -0.001 0.000 0.993 185 N HN 0.655 nan 8.380 nan 0.000 0.426 186 S N 0.142 115.794 115.700 -0.080 0.000 2.447 186 S HA 0.082 4.658 4.470 0.176 0.000 0.233 186 S C 2.037 176.559 174.600 -0.131 0.000 1.006 186 S CA 0.804 58.940 58.200 -0.106 0.000 0.957 186 S CB -0.101 63.009 63.200 -0.150 0.000 0.773 186 S HN 0.300 nan 8.310 nan 0.000 0.507 187 A N 1.563 124.256 122.820 -0.212 0.000 1.898 187 A HA 0.121 4.547 4.320 0.176 0.000 0.216 187 A C 2.393 179.923 177.584 -0.090 0.000 1.181 187 A CA 1.473 53.396 52.037 -0.190 0.000 0.620 187 A CB -1.127 17.761 19.000 -0.188 0.000 0.819 187 A HN 0.442 nan 8.150 nan 0.000 0.442 188 V N 0.911 120.761 119.914 -0.106 0.000 2.287 188 V HA -0.282 3.944 4.120 0.176 0.000 0.248 188 V C 2.219 178.259 176.094 -0.091 0.000 1.053 188 V CA 2.405 64.615 62.300 -0.149 0.000 1.027 188 V CB -0.875 30.879 31.823 -0.115 0.000 0.646 188 V HN 0.517 nan 8.190 nan 0.000 0.447 189 D N -0.589 119.786 120.400 -0.042 0.000 2.104 189 D HA -0.210 4.536 4.640 0.176 0.000 0.194 189 D C 1.900 178.201 176.300 0.003 0.000 0.994 189 D CA 1.499 55.480 54.000 -0.031 0.000 0.830 189 D CB -0.387 40.401 40.800 -0.019 0.000 0.959 189 D HN 0.451 nan 8.370 nan 0.000 0.452 190 F N 0.739 120.655 119.950 -0.057 0.000 2.102 190 F HA -0.155 4.478 4.527 0.177 0.000 0.298 190 F C 2.090 177.974 175.800 0.140 0.000 1.105 190 F CA 0.817 58.862 58.000 0.077 0.000 1.239 190 F CB -0.171 38.860 39.000 0.051 0.000 0.991 190 F HN -0.135 nan 8.300 nan 0.000 0.474 191 L N 0.413 121.815 121.223 0.298 0.000 2.042 191 L HA -0.194 4.252 4.340 0.176 0.000 0.210 191 L C 2.471 179.421 176.870 0.133 0.000 1.076 191 L CA 1.715 56.705 54.840 0.249 0.000 0.749 191 L CB -1.033 41.003 42.059 -0.037 0.000 0.893 191 L HN 0.050 nan 8.230 nan 0.000 0.432 192 R N -0.739 119.759 120.500 -0.004 0.000 2.075 192 R HA -0.167 4.278 4.340 0.176 0.000 0.232 192 R C 2.273 178.508 176.300 -0.109 0.000 1.126 192 R CA 1.338 57.427 56.100 -0.018 0.000 0.963 192 R CB -0.265 30.009 30.300 -0.043 0.000 0.858 192 R HN 0.280 nan 8.270 nan 0.000 0.435 193 K N -0.063 120.180 120.400 -0.263 0.000 2.057 193 K HA -0.136 4.290 4.320 0.176 0.000 0.206 193 K C 0.794 177.040 176.600 -0.590 0.000 1.050 193 K CA 1.362 57.328 56.287 -0.535 0.000 0.935 193 K CB 0.121 32.077 32.500 -0.907 0.000 0.715 193 K HN 0.137 nan 8.250 nan 0.000 0.439 194 Y N 0.219 120.443 120.300 -0.127 0.000 2.507 194 Y HA 0.215 4.871 4.550 0.177 0.000 0.254 194 Y C 0.082 175.886 175.900 -0.162 0.000 1.171 194 Y CA -0.443 57.568 58.100 -0.149 0.000 1.238 194 Y CB 0.107 38.471 38.460 -0.159 0.000 1.148 194 Y HN 0.171 nan 8.280 nan 0.000 0.525 195 N N 0.328 119.040 118.700 0.020 0.000 2.740 195 N HA -0.248 4.598 4.740 0.176 0.000 0.248 195 N C -1.002 174.475 175.510 -0.055 0.000 1.062 195 N CA 0.230 53.276 53.050 -0.007 0.000 0.704 195 N CB -1.711 36.724 38.487 -0.087 0.000 0.968 195 N HN 0.199 nan 8.380 nan 0.000 0.547 196 F N 0.111 120.157 119.950 0.160 0.000 2.389 196 F HA 0.240 4.873 4.527 0.176 0.000 0.337 196 F C 1.880 177.826 175.800 0.243 0.000 1.112 196 F CA -0.301 57.811 58.000 0.188 0.000 1.192 196 F CB 0.657 39.803 39.000 0.244 0.000 1.185 196 F HN 0.061 nan 8.300 nan 0.000 0.552 197 D N 1.060 121.703 120.400 0.406 0.000 2.348 197 D HA 0.189 4.935 4.640 0.176 0.000 0.211 197 D C 0.799 177.348 176.300 0.414 0.000 0.998 197 D CA 0.583 54.798 54.000 0.359 0.000 0.873 197 D CB 0.518 41.454 40.800 0.226 0.000 0.925 197 D HN 0.633 nan 8.370 nan 0.000 0.524 198 G N -0.301 108.725 108.800 0.377 0.000 2.495 198 G HA2 0.401 4.467 3.960 0.176 0.000 0.294 198 G HA3 0.401 4.467 3.960 0.176 0.000 0.294 198 G C -2.043 172.938 174.900 0.136 0.000 1.397 198 G CA -0.458 44.784 45.100 0.238 0.000 0.790 198 G HN 0.009 nan 8.290 nan 0.000 0.486 199 V N -0.240 119.702 119.914 0.047 0.000 2.789 199 V HA 0.781 5.006 4.120 0.176 0.000 0.311 199 V C -1.692 174.406 176.094 0.007 0.000 1.073 199 V CA -0.647 61.652 62.300 -0.002 0.000 0.921 199 V CB 2.097 33.910 31.823 -0.016 0.000 1.009 199 V HN 0.988 nan 8.190 nan 0.000 0.426 200 D N 4.427 124.854 120.400 0.044 0.000 2.629 200 D HA 0.561 5.307 4.640 0.176 0.000 0.250 200 D C -1.475 174.950 176.300 0.209 0.000 1.126 200 D CA -0.338 53.711 54.000 0.080 0.000 0.852 200 D CB 1.790 42.632 40.800 0.070 0.000 1.335 200 D HN 0.406 nan 8.370 nan 0.000 0.518 201 L N 3.591 124.950 121.223 0.228 0.000 2.265 201 L HA 0.366 4.812 4.340 0.176 0.000 0.289 201 L C -0.489 176.530 176.870 0.248 0.000 1.033 201 L CA -0.403 54.617 54.840 0.300 0.000 0.814 201 L CB 1.622 43.852 42.059 0.285 0.000 1.203 201 L HN 0.377 nan 8.230 nan 0.000 0.423 202 D N 2.891 123.460 120.400 0.281 0.000 2.772 202 D HA 0.048 4.794 4.640 0.176 0.000 0.273 202 D C -0.729 175.623 176.300 0.087 0.000 1.233 202 D CA -0.233 53.896 54.000 0.215 0.000 0.984 202 D CB 0.254 41.237 40.800 0.305 0.000 1.000 202 D HN 0.302 nan 8.370 nan 0.000 0.514 203 W N 2.290 123.341 121.300 -0.415 0.000 2.437 203 W HA 0.225 4.992 4.660 0.178 0.000 0.312 203 W C -0.328 175.945 176.519 -0.409 0.000 1.242 203 W CA -0.850 56.079 57.345 -0.693 0.000 1.340 203 W CB 0.175 28.835 29.460 -1.332 0.000 1.327 203 W HN 0.114 nan 8.180 nan 0.000 0.476 204 E N 6.564 126.707 120.200 -0.095 0.000 2.546 204 E HA 0.207 4.663 4.350 0.176 0.000 0.227 204 E C -1.474 174.856 176.600 -0.451 0.000 1.009 204 E CA -0.338 55.484 56.400 -0.962 0.000 0.813 204 E CB 0.780 29.974 29.700 -0.844 0.000 1.269 204 E HN 0.262 nan 8.360 nan 0.000 0.432 205 Y N -0.034 120.313 120.300 0.078 0.000 2.609 205 Y HA 0.291 4.948 4.550 0.179 0.000 0.336 205 Y C -2.494 173.053 175.900 -0.589 0.000 1.129 205 Y CA -2.753 55.241 58.100 -0.178 0.000 1.040 205 Y CB 1.345 39.804 38.460 -0.002 0.000 1.310 205 Y HN 0.248 nan 8.280 nan 0.000 0.460 206 P HA 0.120 nan 4.420 nan 0.000 0.266 206 P C 0.388 177.427 177.300 -0.435 0.000 1.195 206 P CA 0.762 63.177 63.100 -1.142 0.000 0.768 206 P CB 0.842 31.738 31.700 -1.340 0.000 0.838 207 V N -0.137 119.632 119.914 -0.241 0.000 0.508 207 V HA -0.319 3.907 4.120 0.176 0.000 0.092 207 V C 0.662 176.719 176.094 -0.063 0.000 2.282 207 V CA 2.443 64.666 62.300 -0.127 0.000 3.591 207 V CB -2.267 29.461 31.823 -0.157 0.000 0.878 207 V HN 0.924 nan 8.190 nan 0.000 0.919 208 S N -1.100 114.567 115.700 -0.055 0.000 2.596 208 S HA 0.778 5.354 4.470 0.176 0.000 0.270 208 S C -0.167 174.460 174.600 0.046 0.000 1.155 208 S CA 0.496 58.690 58.200 -0.009 0.000 0.827 208 S CB 1.995 65.182 63.200 -0.022 0.000 1.130 208 S HN 2.658 nan 8.310 nan 0.000 0.467 209 G N -0.075 108.764 108.800 0.066 0.000 2.698 209 G HA2 0.429 4.495 3.960 0.176 0.000 0.225 209 G HA3 0.429 4.495 3.960 0.176 0.000 0.225 209 G C 0.793 175.802 174.900 0.181 0.000 1.345 209 G CA 0.311 45.497 45.100 0.144 0.000 0.871 209 G HN 2.859 nan 8.290 nan 0.000 0.540 210 G N -1.860 107.099 108.800 0.265 0.000 2.741 210 G HA2 0.167 4.232 3.960 0.176 0.000 0.222 210 G HA3 0.167 4.232 3.960 0.176 0.000 0.222 210 G C 0.281 174.943 174.900 -0.397 0.000 1.364 210 G CA -0.006 44.974 45.100 -0.199 0.000 0.866 210 G HN 1.684 nan 8.290 nan 0.000 0.555 211 L N 0.660 121.437 121.223 -0.743 0.000 2.485 211 L HA 0.108 4.554 4.340 0.176 0.000 0.275 211 L C 1.529 178.267 176.870 -0.219 0.000 1.207 211 L CA -0.209 54.353 54.840 -0.463 0.000 0.855 211 L CB 0.368 42.105 42.059 -0.537 0.000 1.114 211 L HN 0.617 nan 8.230 nan 0.000 0.485 212 D N 2.479 122.806 120.400 -0.123 0.000 2.182 212 D HA -0.117 4.629 4.640 0.176 0.000 0.201 212 D C 1.814 178.064 176.300 -0.084 0.000 0.986 212 D CA 1.415 55.370 54.000 -0.074 0.000 0.847 212 D CB 0.052 40.827 40.800 -0.040 0.000 0.942 212 D HN 0.823 nan 8.370 nan 0.000 0.467 213 G N 0.034 108.770 108.800 -0.107 0.000 2.848 213 G HA2 -0.113 3.953 3.960 0.176 0.000 0.208 213 G HA3 -0.113 3.953 3.960 0.176 0.000 0.208 213 G C 0.599 175.425 174.900 -0.123 0.000 1.152 213 G CA -0.253 44.784 45.100 -0.105 0.000 0.789 213 G HN 0.111 nan 8.290 nan 0.000 0.531 214 N N 1.296 119.919 118.700 -0.130 0.000 2.518 214 N HA 0.210 5.056 4.740 0.176 0.000 0.266 214 N C 0.607 176.060 175.510 -0.096 0.000 1.196 214 N CA -0.050 52.926 53.050 -0.122 0.000 0.947 214 N CB 1.244 39.675 38.487 -0.094 0.000 1.098 214 N HN 0.227 nan 8.380 nan 0.000 0.450 215 S N 1.217 116.840 115.700 -0.128 0.000 2.560 215 S HA 0.275 4.851 4.470 0.176 0.000 0.284 215 S C -0.175 174.415 174.600 -0.018 0.000 1.327 215 S CA -0.108 58.024 58.200 -0.114 0.000 1.055 215 S CB 0.584 63.662 63.200 -0.203 0.000 0.868 215 S HN 0.441 nan 8.310 nan 0.000 0.506 216 K N 1.573 121.974 120.400 0.001 0.000 2.546 216 K HA 0.576 5.002 4.320 0.176 0.000 0.264 216 K C -1.043 175.573 176.600 0.027 0.000 0.937 216 K CA -0.742 55.575 56.287 0.050 0.000 0.833 216 K CB 2.298 34.812 32.500 0.024 0.000 1.378 216 K HN 0.674 nan 8.250 nan 0.000 0.432 217 R N 1.176 121.700 120.500 0.040 0.000 2.668 217 R HA 0.251 4.697 4.340 0.176 0.000 0.272 217 R C -2.293 174.007 176.300 -0.001 0.000 1.019 217 R CA -1.972 54.138 56.100 0.018 0.000 0.894 217 R CB 1.609 31.928 30.300 0.032 0.000 1.228 217 R HN 0.246 nan 8.270 nan 0.000 0.460 218 P HA -0.173 nan 4.420 nan 0.000 0.216 218 P C 0.087 177.368 177.300 -0.030 0.000 1.150 218 P CA 1.325 64.408 63.100 -0.028 0.000 0.843 218 P CB 0.329 32.016 31.700 -0.022 0.000 0.787 219 E N -0.898 119.298 120.200 -0.007 0.000 2.516 219 E HA -0.115 4.341 4.350 0.176 0.000 0.199 219 E C 1.356 177.965 176.600 0.015 0.000 1.069 219 E CA 0.431 56.833 56.400 0.003 0.000 0.876 219 E CB -0.819 28.892 29.700 0.019 0.000 0.843 219 E HN 0.272 nan 8.360 nan 0.000 0.530 220 D N 1.043 121.450 120.400 0.011 0.000 2.203 220 D HA -0.229 4.517 4.640 0.176 0.000 0.199 220 D C 1.650 177.890 176.300 -0.101 0.000 0.997 220 D CA 1.086 55.088 54.000 0.004 0.000 0.863 220 D CB -0.072 40.661 40.800 -0.112 0.000 0.928 220 D HN 0.217 nan 8.370 nan 0.000 0.458 221 K N 0.327 120.654 120.400 -0.122 0.000 2.001 221 K HA -0.244 4.182 4.320 0.176 0.000 0.214 221 K C 1.999 178.572 176.600 -0.044 0.000 1.050 221 K CA 1.517 57.729 56.287 -0.124 0.000 0.934 221 K CB 0.085 32.515 32.500 -0.116 0.000 0.718 221 K HN -0.035 nan 8.250 nan 0.000 0.443 222 Q N 0.273 120.065 119.800 -0.014 0.000 2.187 222 Q HA 0.000 4.446 4.340 0.176 0.000 0.199 222 Q C 1.784 177.818 176.000 0.057 0.000 0.957 222 Q CA 1.212 57.021 55.803 0.011 0.000 0.857 222 Q CB -0.015 28.728 28.738 0.007 0.000 0.929 222 Q HN 0.354 nan 8.270 nan 0.000 0.453 223 N N -0.557 118.196 118.700 0.088 0.000 2.166 223 N HA -0.168 4.678 4.740 0.176 0.000 0.186 223 N C 1.324 176.976 175.510 0.238 0.000 1.019 223 N CA 0.868 54.003 53.050 0.141 0.000 0.856 223 N CB -0.330 38.251 38.487 0.156 0.000 0.993 223 N HN 0.254 nan 8.380 nan 0.000 0.426 224 Y N 2.338 122.696 120.300 0.096 0.000 2.145 224 Y HA -0.153 4.502 4.550 0.175 0.000 0.286 224 Y C 2.191 178.121 175.900 0.050 0.000 1.145 224 Y CA 1.226 59.404 58.100 0.130 0.000 1.148 224 Y CB -0.864 37.557 38.460 -0.064 0.000 0.981 224 Y HN 0.029 nan 8.280 nan 0.000 0.507 225 T N 1.250 115.855 114.554 0.086 0.000 2.684 225 T HA -0.202 4.254 4.350 0.176 0.000 0.267 225 T C 2.228 176.937 174.700 0.015 0.000 1.036 225 T CA 1.856 63.936 62.100 -0.033 0.000 1.148 225 T CB -0.616 68.232 68.868 -0.033 0.000 0.863 225 T HN 0.285 nan 8.240 nan 0.000 0.436 226 L N 0.275 121.533 121.223 0.058 0.000 2.093 226 L HA -0.021 4.425 4.340 0.176 0.000 0.208 226 L C 2.439 179.356 176.870 0.077 0.000 1.085 226 L CA 0.545 55.421 54.840 0.059 0.000 0.755 226 L CB -0.589 41.508 42.059 0.063 0.000 0.904 226 L HN 0.201 nan 8.230 nan 0.000 0.435 227 L N 0.088 121.380 121.223 0.115 0.000 1.989 227 L HA -0.227 4.219 4.340 0.176 0.000 0.211 227 L C 2.341 179.276 176.870 0.109 0.000 1.071 227 L CA 1.845 56.754 54.840 0.116 0.000 0.749 227 L CB -0.481 41.662 42.059 0.140 0.000 0.890 227 L HN 0.094 nan 8.230 nan 0.000 0.431 228 L N -1.172 120.097 121.223 0.077 0.000 2.046 228 L HA -0.215 4.231 4.340 0.176 0.000 0.208 228 L C 2.731 179.623 176.870 0.036 0.000 1.077 228 L CA 1.559 56.417 54.840 0.030 0.000 0.747 228 L CB -0.870 41.135 42.059 -0.091 0.000 0.896 228 L HN 0.403 nan 8.230 nan 0.000 0.432 229 S N -0.128 115.588 115.700 0.028 0.000 2.368 229 S HA -0.237 4.339 4.470 0.176 0.000 0.225 229 S C 2.070 176.700 174.600 0.050 0.000 1.030 229 S CA 1.711 59.930 58.200 0.031 0.000 0.999 229 S CB -0.052 63.163 63.200 0.025 0.000 0.844 229 S HN 0.204 nan 8.310 nan 0.000 0.459 230 K N 1.258 121.698 120.400 0.066 0.000 2.057 230 K HA 0.139 4.565 4.320 0.176 0.000 0.206 230 K C 1.815 178.469 176.600 0.090 0.000 1.050 230 K CA 1.442 57.775 56.287 0.076 0.000 0.935 230 K CB -0.680 31.872 32.500 0.087 0.000 0.715 230 K HN 0.515 nan 8.250 nan 0.000 0.439 231 I N 0.321 120.960 120.570 0.116 0.000 2.179 231 I HA -0.276 4.000 4.170 0.176 0.000 0.242 231 I C 2.399 178.564 176.117 0.082 0.000 1.088 231 I CA 1.288 62.662 61.300 0.123 0.000 1.357 231 I CB -0.269 37.836 38.000 0.175 0.000 1.051 231 I HN 0.128 nan 8.210 nan 0.000 0.409 232 R N 1.519 122.060 120.500 0.069 0.000 2.091 232 R HA -0.187 4.258 4.340 0.176 0.000 0.238 232 R C 1.973 178.310 176.300 0.062 0.000 1.136 232 R CA 1.714 57.850 56.100 0.060 0.000 0.959 232 R CB -0.510 29.818 30.300 0.045 0.000 0.856 232 R HN 0.387 nan 8.270 nan 0.000 0.437 233 E N -0.076 120.158 120.200 0.056 0.000 2.058 233 E HA -0.204 4.252 4.350 0.176 0.000 0.194 233 E C 1.775 178.408 176.600 0.054 0.000 0.997 233 E CA 1.430 57.862 56.400 0.052 0.000 0.801 233 E CB -0.002 29.726 29.700 0.047 0.000 0.746 233 E HN 0.164 nan 8.360 nan 0.000 0.450 234 K N 0.547 120.978 120.400 0.053 0.000 2.097 234 K HA -0.066 4.360 4.320 0.176 0.000 0.205 234 K C 2.212 178.838 176.600 0.043 0.000 1.050 234 K CA 0.737 57.049 56.287 0.042 0.000 0.938 234 K CB -0.380 32.139 32.500 0.032 0.000 0.718 234 K HN 0.207 nan 8.250 nan 0.000 0.442 235 L N 1.098 122.354 121.223 0.054 0.000 2.093 235 L HA -0.188 4.258 4.340 0.176 0.000 0.208 235 L C 1.844 178.817 176.870 0.172 0.000 1.085 235 L CA 1.069 55.966 54.840 0.095 0.000 0.755 235 L CB -0.420 41.706 42.059 0.112 0.000 0.904 235 L HN 0.092 nan 8.230 nan 0.000 0.435 236 D N 0.300 120.770 120.400 0.118 0.000 2.097 236 D HA -0.143 4.603 4.640 0.176 0.000 0.195 236 D C 2.242 178.602 176.300 0.101 0.000 0.989 236 D CA 1.540 55.603 54.000 0.106 0.000 0.827 236 D CB 0.001 40.845 40.800 0.073 0.000 0.966 236 D HN 0.285 nan 8.370 nan 0.000 0.456 237 A N 1.009 123.879 122.820 0.084 0.000 1.877 237 A HA -0.039 4.387 4.320 0.176 0.000 0.216 237 A C 2.312 179.954 177.584 0.096 0.000 1.186 237 A CA 2.294 54.374 52.037 0.072 0.000 0.620 237 A CB -0.794 18.237 19.000 0.052 0.000 0.822 237 A HN 0.231 nan 8.150 nan 0.000 0.443 238 A N -0.507 122.385 122.820 0.121 0.000 1.902 238 A HA 0.109 4.535 4.320 0.176 0.000 0.217 238 A C 2.396 180.158 177.584 0.296 0.000 1.181 238 A CA 1.956 54.096 52.037 0.172 0.000 0.623 238 A CB -1.361 17.698 19.000 0.098 0.000 0.818 238 A HN 0.740 nan 8.150 nan 0.000 0.443 239 G N -0.593 108.403 108.800 0.327 0.000 2.422 239 G HA2 0.029 4.095 3.960 0.176 0.000 0.218 239 G HA3 0.029 4.095 3.960 0.176 0.000 0.218 239 G C 1.717 176.656 174.900 0.066 0.000 1.146 239 G CA 1.330 46.525 45.100 0.158 0.000 0.769 239 G HN 0.791 nan 8.290 nan 0.000 0.547 240 A N 0.117 122.983 122.820 0.075 0.000 1.933 240 A HA 0.074 4.500 4.320 0.176 0.000 0.218 240 A C 2.581 180.190 177.584 0.042 0.000 1.175 240 A CA 1.838 53.902 52.037 0.046 0.000 0.628 240 A CB -0.501 18.526 19.000 0.045 0.000 0.814 240 A HN 0.259 nan 8.150 nan 0.000 0.444 241 V N 0.298 120.248 119.914 0.060 0.000 2.379 241 V HA -0.153 4.072 4.120 0.176 0.000 0.245 241 V C 1.677 177.798 176.094 0.046 0.000 1.044 241 V CA 2.156 64.486 62.300 0.050 0.000 1.036 241 V CB -0.597 31.261 31.823 0.058 0.000 0.664 241 V HN 0.478 nan 8.190 nan 0.000 0.453 242 D N -0.208 120.232 120.400 0.067 0.000 2.354 242 D HA 0.195 4.941 4.640 0.176 0.000 0.209 242 D C 1.619 177.915 176.300 -0.006 0.000 1.015 242 D CA 1.033 55.064 54.000 0.052 0.000 0.867 242 D CB 0.351 41.230 40.800 0.131 0.000 0.933 242 D HN 0.485 nan 8.370 nan 0.000 0.520 243 G N 1.568 110.355 108.800 -0.021 0.000 2.212 243 G HA2 -0.272 3.794 3.960 0.176 0.000 0.255 243 G HA3 -0.272 3.794 3.960 0.176 0.000 0.255 243 G C 0.123 174.970 174.900 -0.087 0.000 1.062 243 G CA 0.614 45.689 45.100 -0.042 0.000 0.815 243 G HN 0.516 nan 8.290 nan 0.000 0.497 244 K N -2.126 118.183 120.400 -0.152 0.000 2.578 244 K HA 0.786 5.212 4.320 0.176 0.000 0.287 244 K C -1.228 175.210 176.600 -0.270 0.000 1.010 244 K CA -1.449 54.702 56.287 -0.226 0.000 0.889 244 K CB 1.254 33.564 32.500 -0.316 0.000 1.514 244 K HN 0.122 nan 8.250 nan 0.000 0.424 245 K N 1.578 121.850 120.400 -0.213 0.000 2.367 245 K HA 0.302 4.728 4.320 0.176 0.000 0.263 245 K C -1.799 174.741 176.600 -0.099 0.000 1.000 245 K CA -0.453 55.770 56.287 -0.108 0.000 0.891 245 K CB 0.184 32.679 32.500 -0.008 0.000 1.117 245 K HN 0.495 nan 8.250 nan 0.000 0.443 246 Y N 3.642 123.984 120.300 0.070 0.000 2.346 246 Y HA 0.255 4.911 4.550 0.176 0.000 0.330 246 Y C 0.379 176.320 175.900 0.069 0.000 1.178 246 Y CA -0.289 57.858 58.100 0.079 0.000 1.331 246 Y CB 0.630 39.135 38.460 0.074 0.000 1.253 246 Y HN 0.339 nan 8.280 nan 0.000 0.529 247 L N 4.161 125.526 121.223 0.237 0.000 2.343 247 L HA 0.495 4.941 4.340 0.176 0.000 0.275 247 L C -0.869 176.012 176.870 0.019 0.000 1.056 247 L CA -0.984 53.914 54.840 0.096 0.000 0.804 247 L CB 1.248 43.349 42.059 0.071 0.000 1.203 247 L HN 0.434 nan 8.230 nan 0.000 0.440 248 L N 2.332 123.505 121.223 -0.083 0.000 2.406 248 L HA 0.675 5.121 4.340 0.176 0.000 0.272 248 L C -0.268 176.442 176.870 -0.265 0.000 0.980 248 L CA 0.198 54.976 54.840 -0.103 0.000 0.831 248 L CB 1.913 43.956 42.059 -0.025 0.000 1.253 248 L HN 0.757 nan 8.230 nan 0.000 0.406 249 T N 2.668 117.044 114.554 -0.298 0.000 2.887 249 T HA 0.837 5.292 4.350 0.176 0.000 0.292 249 T C -0.291 174.323 174.700 -0.143 0.000 1.087 249 T CA -0.601 61.255 62.100 -0.408 0.000 1.009 249 T CB 1.593 69.964 68.868 -0.828 0.000 1.203 249 T HN 0.818 nan 8.240 nan 0.000 0.518 250 I N -1.793 118.730 120.570 -0.078 0.000 3.042 250 I HA 0.916 5.192 4.170 0.176 0.000 0.310 250 I C -0.766 175.428 176.117 0.128 0.000 1.117 250 I CA -1.860 59.486 61.300 0.076 0.000 1.003 250 I CB 1.922 39.985 38.000 0.104 0.000 1.228 250 I HN 0.929 nan 8.210 nan 0.000 0.443 251 A N 2.701 125.638 122.820 0.195 0.000 2.276 251 A HA 0.747 5.173 4.320 0.176 0.000 0.316 251 A C -0.099 177.554 177.584 0.116 0.000 1.229 251 A CA -0.366 51.779 52.037 0.180 0.000 0.851 251 A CB 0.587 19.722 19.000 0.226 0.000 1.165 251 A HN 0.879 nan 8.150 nan 0.000 0.513 252 S N 1.897 117.601 115.700 0.007 0.000 2.593 252 S HA 0.778 5.354 4.470 0.176 0.000 0.297 252 S C 0.442 174.704 174.600 -0.563 0.000 1.112 252 S CA -0.139 57.885 58.200 -0.294 0.000 1.043 252 S CB 1.452 64.658 63.200 0.009 0.000 1.054 252 S HN 1.347 nan 8.310 nan 0.000 0.516 253 G N -0.246 107.793 108.800 -1.268 0.000 2.569 253 G HA2 0.498 4.564 3.960 0.176 0.000 0.249 253 G HA3 0.498 4.564 3.960 0.176 0.000 0.249 253 G C 0.654 175.242 174.900 -0.520 0.000 1.216 253 G CA -0.408 44.219 45.100 -0.788 0.000 0.845 253 G HN 1.226 nan 8.290 nan 0.000 0.568 254 A N 0.406 123.010 122.820 -0.359 0.000 2.348 254 A HA 0.459 4.885 4.320 0.176 0.000 0.224 254 A C 1.620 179.204 177.584 -0.001 0.000 1.227 254 A CA 0.692 52.633 52.037 -0.159 0.000 0.885 254 A CB -0.293 18.604 19.000 -0.171 0.000 0.933 254 A HN 1.090 nan 8.150 nan 0.000 0.506 255 S N -1.065 114.610 115.700 -0.042 0.000 2.632 255 S HA 0.574 5.150 4.470 0.176 0.000 0.267 255 S C 1.246 175.953 174.600 0.178 0.000 1.276 255 S CA -0.020 58.252 58.200 0.120 0.000 0.998 255 S CB 1.464 64.755 63.200 0.153 0.000 0.953 255 S HN 0.807 nan 8.310 nan 0.000 0.547 256 A N 1.568 124.507 122.820 0.198 0.000 1.972 256 A HA 0.006 4.432 4.320 0.176 0.000 0.219 256 A C 2.172 179.814 177.584 0.096 0.000 1.169 256 A CA 1.942 54.059 52.037 0.135 0.000 0.635 256 A CB -1.753 17.311 19.000 0.106 0.000 0.810 256 A HN 0.885 nan 8.150 nan 0.000 0.446 257 T N -1.649 112.962 114.554 0.095 0.000 2.746 257 T HA -0.167 4.289 4.350 0.176 0.000 0.267 257 T C 1.755 176.457 174.700 0.003 0.000 1.039 257 T CA 1.651 63.771 62.100 0.034 0.000 1.142 257 T CB -0.415 68.472 68.868 0.031 0.000 0.866 257 T HN 0.595 nan 8.240 nan 0.000 0.444 258 Y N 2.000 122.245 120.300 -0.091 0.000 2.128 258 Y HA -0.099 4.556 4.550 0.176 0.000 0.284 258 Y C 2.526 178.384 175.900 -0.070 0.000 1.154 258 Y CA 1.140 59.169 58.100 -0.118 0.000 1.149 258 Y CB -0.643 37.730 38.460 -0.145 0.000 0.976 258 Y HN 0.184 nan 8.280 nan 0.000 0.505 259 A N 0.323 123.220 122.820 0.128 0.000 1.933 259 A HA -0.132 4.294 4.320 0.176 0.000 0.218 259 A C 2.358 179.896 177.584 -0.076 0.000 1.175 259 A CA 1.819 53.872 52.037 0.027 0.000 0.628 259 A CB -1.446 17.605 19.000 0.084 0.000 0.814 259 A HN 0.602 nan 8.150 nan 0.000 0.444 260 A N -0.370 122.413 122.820 -0.061 0.000 2.015 260 A HA -0.091 4.335 4.320 0.176 0.000 0.219 260 A C 1.597 179.103 177.584 -0.130 0.000 1.163 260 A CA 1.472 53.463 52.037 -0.076 0.000 0.646 260 A CB -0.354 18.618 19.000 -0.048 0.000 0.806 260 A HN 0.493 nan 8.150 nan 0.000 0.448 261 N N -0.148 118.427 118.700 -0.208 0.000 2.280 261 N HA 0.056 4.902 4.740 0.176 0.000 0.192 261 N C 0.050 175.352 175.510 -0.346 0.000 1.109 261 N CA 1.008 53.899 53.050 -0.264 0.000 0.855 261 N CB 0.440 38.747 38.487 -0.299 0.000 0.974 261 N HN 0.657 nan 8.380 nan 0.000 0.482 262 T N -2.965 111.383 114.554 -0.343 0.000 2.883 262 T HA 0.419 4.875 4.350 0.176 0.000 0.296 262 T C -0.490 174.099 174.700 -0.186 0.000 1.117 262 T CA -0.848 61.068 62.100 -0.305 0.000 1.006 262 T CB 2.046 70.649 68.868 -0.441 0.000 1.191 262 T HN -0.112 nan 8.240 nan 0.000 0.508 263 E N 1.376 121.490 120.200 -0.144 0.000 2.282 263 E HA 0.280 4.736 4.350 0.176 0.000 0.247 263 E C 0.885 177.418 176.600 -0.111 0.000 1.113 263 E CA -0.214 56.122 56.400 -0.107 0.000 1.095 263 E CB 0.210 29.861 29.700 -0.082 0.000 1.328 263 E HN 0.484 nan 8.360 nan 0.000 0.463 264 L N 0.868 122.018 121.223 -0.122 0.000 2.042 264 L HA -0.254 4.192 4.340 0.176 0.000 0.210 264 L C 2.467 179.285 176.870 -0.086 0.000 1.076 264 L CA 1.472 56.232 54.840 -0.133 0.000 0.749 264 L CB -0.358 41.573 42.059 -0.214 0.000 0.893 264 L HN 0.450 nan 8.230 nan 0.000 0.432 265 A N 0.050 122.833 122.820 -0.062 0.000 1.902 265 A HA -0.214 4.212 4.320 0.176 0.000 0.217 265 A C 2.326 179.891 177.584 -0.032 0.000 1.181 265 A CA 1.678 53.695 52.037 -0.033 0.000 0.623 265 A CB -0.315 18.672 19.000 -0.022 0.000 0.818 265 A HN 0.337 nan 8.150 nan 0.000 0.443 266 K N -0.506 119.867 120.400 -0.045 0.000 2.057 266 K HA 0.003 4.429 4.320 0.176 0.000 0.206 266 K C 1.811 178.377 176.600 -0.057 0.000 1.050 266 K CA 1.351 57.612 56.287 -0.043 0.000 0.935 266 K CB -0.343 32.130 32.500 -0.045 0.000 0.715 266 K HN 0.514 nan 8.250 nan 0.000 0.439 267 I N 1.259 121.776 120.570 -0.089 0.000 2.163 267 I HA -0.299 3.976 4.170 0.176 0.000 0.243 267 I C 2.531 178.610 176.117 -0.063 0.000 1.085 267 I CA 1.201 62.430 61.300 -0.119 0.000 1.347 267 I CB -0.411 37.483 38.000 -0.176 0.000 1.044 267 I HN 0.153 nan 8.210 nan 0.000 0.408 268 A N 0.668 123.469 122.820 -0.031 0.000 1.940 268 A HA -0.190 4.236 4.320 0.176 0.000 0.219 268 A C 2.505 180.100 177.584 0.018 0.000 1.176 268 A CA 1.880 53.924 52.037 0.012 0.000 0.631 268 A CB -0.791 18.228 19.000 0.031 0.000 0.814 268 A HN 0.460 nan 8.150 nan 0.000 0.446 269 A N -0.490 122.332 122.820 0.004 0.000 2.015 269 A HA 0.005 4.431 4.320 0.176 0.000 0.219 269 A C 2.055 179.646 177.584 0.011 0.000 1.163 269 A CA 1.479 53.523 52.037 0.011 0.000 0.646 269 A CB -0.458 18.545 19.000 0.005 0.000 0.806 269 A HN 0.521 nan 8.150 nan 0.000 0.448 270 I N -0.240 120.328 120.570 -0.004 0.000 2.429 270 I HA -0.027 4.249 4.170 0.176 0.000 0.247 270 I C 1.144 177.260 176.117 -0.002 0.000 1.099 270 I CA 0.465 61.762 61.300 -0.005 0.000 1.422 270 I CB -0.116 37.869 38.000 -0.025 0.000 1.112 270 I HN 0.242 nan 8.210 nan 0.000 0.430 271 V N -1.513 118.391 119.914 -0.017 0.000 3.083 271 V HA 0.162 4.388 4.120 0.176 0.000 0.306 271 V C 0.812 176.912 176.094 0.009 0.000 1.077 271 V CA -0.407 61.874 62.300 -0.033 0.000 1.073 271 V CB 0.908 32.687 31.823 -0.074 0.000 1.081 271 V HN 0.168 nan 8.190 nan 0.000 0.474 272 D N 1.285 121.669 120.400 -0.026 0.000 2.144 272 D HA 0.072 4.818 4.640 0.176 0.000 0.200 272 D C 0.201 176.679 176.300 0.297 0.000 0.978 272 D CA 2.417 56.477 54.000 0.101 0.000 0.833 272 D CB 0.209 41.049 40.800 0.065 0.000 0.961 272 D HN 0.856 nan 8.370 nan 0.000 0.470 273 W N -0.562 120.754 121.300 0.027 0.000 2.982 273 W HA 0.513 5.278 4.660 0.176 0.000 0.344 273 W C -2.180 174.370 176.519 0.051 0.000 1.215 273 W CA -0.931 56.435 57.345 0.035 0.000 1.182 273 W CB 0.207 29.680 29.460 0.020 0.000 1.437 273 W HN -0.395 nan 8.180 nan 0.000 0.570 274 I N 3.216 124.000 120.570 0.356 0.000 2.406 274 I HA 0.241 4.517 4.170 0.176 0.000 0.290 274 I C -0.508 175.836 176.117 0.378 0.000 0.999 274 I CA -1.077 60.379 61.300 0.260 0.000 1.124 274 I CB 1.325 39.484 38.000 0.265 0.000 1.289 274 I HN 0.317 nan 8.210 nan 0.000 0.441 275 N N 7.490 126.377 118.700 0.311 0.000 2.437 275 N HA 0.327 5.173 4.740 0.176 0.000 0.243 275 N C -0.494 175.098 175.510 0.137 0.000 1.041 275 N CA -0.195 53.029 53.050 0.289 0.000 0.940 275 N CB 1.897 40.584 38.487 0.333 0.000 1.133 275 N HN 0.579 nan 8.380 nan 0.000 0.506 276 I N 2.102 122.694 120.570 0.037 0.000 2.441 276 I HA 0.124 4.399 4.170 0.176 0.000 0.287 276 I C 0.400 176.377 176.117 -0.234 0.000 1.049 276 I CA -0.493 60.721 61.300 -0.144 0.000 1.381 276 I CB 0.580 38.376 38.000 -0.340 0.000 1.409 276 I HN 0.322 nan 8.210 nan 0.000 0.523 277 M N 7.300 126.669 119.600 -0.384 0.000 3.436 277 M HA 0.096 4.682 4.480 0.176 0.000 0.240 277 M C 0.387 176.119 176.300 -0.945 0.000 1.469 277 M CA -0.161 54.657 55.300 -0.803 0.000 1.622 277 M CB -0.640 31.587 32.600 -0.622 0.000 1.098 277 M HN 0.556 nan 8.290 nan 0.000 0.568 278 T N 0.085 114.232 114.554 -0.678 0.000 4.309 278 T HA 0.296 4.752 4.350 0.176 0.000 0.242 278 T C -0.532 174.025 174.700 -0.238 0.000 1.142 278 T CA -0.268 61.629 62.100 -0.338 0.000 1.042 278 T CB -1.107 67.757 68.868 -0.008 0.000 1.366 278 T HN 0.543 nan 8.240 nan 0.000 0.942 279 Y N -2.958 117.062 120.300 -0.467 0.000 2.871 279 Y HA 0.513 5.169 4.550 0.176 0.000 0.331 279 Y C -0.528 175.124 175.900 -0.413 0.000 1.378 279 Y CA -1.972 55.975 58.100 -0.255 0.000 1.079 279 Y CB -0.170 38.274 38.460 -0.028 0.000 1.441 279 Y HN 0.115 nan 8.280 nan 0.000 0.446 280 D N -0.355 120.203 120.400 0.264 0.000 2.837 280 D HA -0.202 4.544 4.640 0.176 0.000 0.230 280 D C 0.238 176.687 176.300 0.249 0.000 1.152 280 D CA 1.172 55.350 54.000 0.296 0.000 0.736 280 D CB -1.441 39.499 40.800 0.233 0.000 1.084 280 D HN 0.554 nan 8.370 nan 0.000 0.429 281 F N 0.448 120.587 119.950 0.314 0.000 2.367 281 F HA 0.054 4.698 4.527 0.195 0.000 0.298 281 F C 1.418 177.575 175.800 0.595 0.000 1.094 281 F CA 0.747 58.929 58.000 0.303 0.000 1.409 281 F CB 0.248 39.376 39.000 0.213 0.000 1.064 281 F HN -0.055 nan 8.300 nan 0.000 0.528 282 N N -0.882 118.210 118.700 0.654 0.000 2.324 282 N HA 0.542 5.388 4.740 0.176 0.000 0.285 282 N C -0.344 175.180 175.510 0.023 0.000 1.076 282 N CA -0.001 53.304 53.050 0.425 0.000 0.864 282 N CB 2.307 41.047 38.487 0.421 0.000 1.632 282 N HN 0.128 nan 8.380 nan 0.000 0.478 283 G N -0.629 107.668 108.800 -0.839 0.000 2.634 283 G HA2 0.516 4.582 3.960 0.176 0.000 0.309 283 G HA3 0.516 4.582 3.960 0.176 0.000 0.309 283 G C 0.030 174.165 174.900 -1.276 0.000 1.299 283 G CA -0.019 44.217 45.100 -1.441 0.000 0.798 283 G HN 0.441 nan 8.290 nan 0.000 0.490 284 A N -0.950 121.311 122.820 -0.932 0.000 2.178 284 A HA 0.047 4.473 4.320 0.176 0.000 0.218 284 A C 1.759 179.258 177.584 -0.141 0.000 1.157 284 A CA 1.832 53.588 52.037 -0.469 0.000 0.689 284 A CB -0.991 17.847 19.000 -0.270 0.000 0.787 284 A HN 1.088 nan 8.150 nan 0.000 0.465 285 W N 0.293 121.639 121.300 0.077 0.000 3.077 285 W HA 0.205 4.969 4.660 0.173 0.000 0.245 285 W C 0.558 177.165 176.519 0.147 0.000 1.316 285 W CA 0.399 57.807 57.345 0.106 0.000 1.537 285 W CB -0.382 29.142 29.460 0.107 0.000 1.131 285 W HN 0.510 nan 8.180 nan 0.000 0.695 286 Q N -0.233 119.598 119.800 0.053 0.000 2.495 286 Q HA 0.373 4.819 4.340 0.176 0.000 0.287 286 Q C 0.554 176.692 176.000 0.231 0.000 1.078 286 Q CA -0.935 54.958 55.803 0.151 0.000 0.793 286 Q CB 1.763 30.581 28.738 0.134 0.000 1.459 286 Q HN -0.145 nan 8.270 nan 0.000 0.422 287 K N 0.682 121.172 120.400 0.149 0.000 2.323 287 K HA 0.328 4.754 4.320 0.176 0.000 0.197 287 K C 0.558 177.121 176.600 -0.062 0.000 1.043 287 K CA 0.342 56.700 56.287 0.118 0.000 0.997 287 K CB 0.267 32.802 32.500 0.059 0.000 0.807 287 K HN 0.614 nan 8.250 nan 0.000 0.497 288 I N 3.147 123.625 120.570 -0.153 0.000 2.352 288 I HA -0.016 4.260 4.170 0.176 0.000 0.290 288 I C 0.596 176.266 176.117 -0.745 0.000 1.036 288 I CA -0.432 60.658 61.300 -0.350 0.000 1.336 288 I CB 0.959 38.823 38.000 -0.226 0.000 1.407 288 I HN -0.021 nan 8.210 nan 0.000 0.497 289 S N 5.636 120.633 115.700 -1.172 0.000 2.572 289 S HA 0.716 5.292 4.470 0.176 0.000 0.279 289 S C -0.073 173.779 174.600 -1.247 0.000 1.341 289 S CA -0.318 56.691 58.200 -1.986 0.000 1.043 289 S CB 1.600 63.600 63.200 -2.000 0.000 0.887 289 S HN 0.857 nan 8.310 nan 0.000 0.516 290 A N 1.607 123.738 122.820 -1.148 0.000 2.573 290 A HA 0.608 5.034 4.320 0.176 0.000 0.310 290 A C -1.336 176.070 177.584 -0.298 0.000 1.142 290 A CA -0.925 50.807 52.037 -0.509 0.000 0.620 290 A CB 0.424 19.359 19.000 -0.108 0.000 1.382 290 A HN 0.911 nan 8.150 nan 0.000 0.545 291 H N 0.810 120.014 119.070 0.223 0.000 2.463 291 H HA 0.290 4.951 4.556 0.175 0.000 0.332 291 H C 0.776 176.310 175.328 0.343 0.000 1.127 291 H CA -0.248 55.956 56.048 0.261 0.000 1.238 291 H CB 1.790 31.633 29.762 0.135 0.000 1.478 291 H HN 0.777 nan 8.280 nan 0.000 0.499 292 N N 2.584 121.550 118.700 0.444 0.000 2.120 292 N HA -0.108 4.737 4.740 0.176 0.000 0.188 292 N C 0.166 175.944 175.510 0.447 0.000 1.024 292 N CA 1.334 54.620 53.050 0.393 0.000 0.852 292 N CB 0.311 38.953 38.487 0.258 0.000 1.003 292 N HN 0.664 nan 8.380 nan 0.000 0.424 293 A N -0.282 122.762 122.820 0.373 0.000 3.453 293 A HA 0.340 4.766 4.320 0.176 0.000 0.262 293 A C -2.697 174.994 177.584 0.179 0.000 1.026 293 A CA -0.969 51.294 52.037 0.377 0.000 0.938 293 A CB 0.394 19.561 19.000 0.279 0.000 1.246 293 A HN 0.141 nan 8.150 nan 0.000 0.546 294 P HA 0.085 nan 4.420 nan 0.000 0.271 294 P C 0.834 178.067 177.300 -0.112 0.000 1.216 294 P CA -0.127 62.937 63.100 -0.060 0.000 0.771 294 P CB 1.319 33.006 31.700 -0.022 0.000 0.864 295 L N 3.696 124.824 121.223 -0.157 0.000 2.044 295 L HA 0.078 4.524 4.340 0.176 0.000 0.205 295 L C 0.634 177.389 176.870 -0.192 0.000 1.075 295 L CA 1.806 56.540 54.840 -0.176 0.000 0.747 295 L CB -0.530 41.433 42.059 -0.160 0.000 0.903 295 L HN 0.346 nan 8.230 nan 0.000 0.435 296 N N -1.974 116.633 118.700 -0.155 0.000 2.381 296 N HA 0.111 4.957 4.740 0.176 0.000 0.294 296 N C -1.457 174.026 175.510 -0.045 0.000 1.216 296 N CA -0.600 52.398 53.050 -0.087 0.000 0.803 296 N CB 0.688 39.133 38.487 -0.070 0.000 1.372 296 N HN -0.033 nan 8.380 nan 0.000 0.500 297 Y N 1.026 121.262 120.300 -0.105 0.000 2.544 297 Y HA 0.022 4.560 4.550 -0.020 0.000 0.330 297 Y C -0.198 175.654 175.900 -0.079 0.000 1.136 297 Y CA 0.129 58.174 58.100 -0.091 0.000 1.417 297 Y CB 0.184 38.601 38.460 -0.073 0.000 1.229 297 Y HN 0.367 nan 8.280 nan 0.000 0.532 298 D N 8.507 128.484 120.400 -0.704 0.000 2.381 298 D HA 0.319 5.065 4.640 0.176 0.000 0.235 298 D C -2.155 173.563 176.300 -0.971 0.000 1.068 298 D CA -2.656 50.975 54.000 -0.615 0.000 0.832 298 D CB 2.004 42.654 40.800 -0.249 0.000 1.101 298 D HN 0.301 nan 8.370 nan 0.000 0.515 299 P HA -0.119 nan 4.420 nan 0.000 0.218 299 P C 0.975 178.056 177.300 -0.365 0.000 1.146 299 P CA 1.226 64.002 63.100 -0.541 0.000 0.813 299 P CB 0.248 31.819 31.700 -0.216 0.000 0.778 300 A N -0.045 122.580 122.820 -0.324 0.000 1.972 300 A HA -0.108 4.318 4.320 0.176 0.000 0.219 300 A C 2.298 179.521 177.584 -0.602 0.000 1.169 300 A CA 1.921 53.786 52.037 -0.287 0.000 0.635 300 A CB -1.476 17.482 19.000 -0.071 0.000 0.810 300 A HN 0.213 nan 8.150 nan 0.000 0.446 301 A N -0.858 121.443 122.820 -0.866 0.000 1.902 301 A HA -0.099 4.327 4.320 0.176 0.000 0.217 301 A C 2.473 179.743 177.584 -0.523 0.000 1.181 301 A CA 2.090 53.487 52.037 -1.067 0.000 0.623 301 A CB -0.930 17.621 19.000 -0.749 0.000 0.818 301 A HN 0.535 nan 8.150 nan 0.000 0.443 302 S N -0.468 115.047 115.700 -0.308 0.000 2.368 302 S HA -0.025 4.551 4.470 0.176 0.000 0.225 302 S C 2.143 176.650 174.600 -0.156 0.000 1.030 302 S CA 1.453 59.572 58.200 -0.135 0.000 0.999 302 S CB -0.441 62.780 63.200 0.035 0.000 0.844 302 S HN 0.803 nan 8.310 nan 0.000 0.459 303 A N 0.787 123.497 122.820 -0.183 0.000 2.019 303 A HA 0.255 4.681 4.320 0.176 0.000 0.219 303 A C 2.229 179.716 177.584 -0.160 0.000 1.164 303 A CA 1.601 53.552 52.037 -0.144 0.000 0.644 303 A CB -0.915 18.006 19.000 -0.131 0.000 0.805 303 A HN 0.703 nan 8.150 nan 0.000 0.449 304 A N -1.753 120.925 122.820 -0.237 0.000 2.169 304 A HA 0.398 4.824 4.320 0.176 0.000 0.212 304 A C 1.812 179.287 177.584 -0.181 0.000 1.153 304 A CA 1.212 53.118 52.037 -0.219 0.000 0.756 304 A CB -0.870 17.947 19.000 -0.305 0.000 0.813 304 A HN 1.864 nan 8.150 nan 0.000 0.471 305 G N -1.034 107.665 108.800 -0.169 0.000 2.147 305 G HA2 -0.193 3.873 3.960 0.176 0.000 0.244 305 G HA3 -0.193 3.873 3.960 0.176 0.000 0.244 305 G C 0.161 174.982 174.900 -0.131 0.000 1.005 305 G CA 0.108 45.132 45.100 -0.127 0.000 0.713 305 G HN 0.779 nan 8.290 nan 0.000 0.515 306 V N 2.342 122.148 119.914 -0.180 0.000 2.540 306 V HA 0.233 4.459 4.120 0.176 0.000 0.297 306 V C -1.020 175.012 176.094 -0.102 0.000 1.024 306 V CA -0.549 61.663 62.300 -0.146 0.000 1.105 306 V CB 0.768 32.473 31.823 -0.198 0.000 0.938 306 V HN 0.273 nan 8.190 nan 0.000 0.482 307 P HA 0.083 nan 4.420 nan 0.000 0.268 307 P C 0.063 177.220 177.300 -0.238 0.000 1.204 307 P CA 0.206 63.243 63.100 -0.104 0.000 0.768 307 P CB 0.281 31.965 31.700 -0.027 0.000 0.842 308 D N 0.880 121.097 120.400 -0.306 0.000 2.911 308 D HA -0.236 4.509 4.640 0.176 0.000 0.227 308 D C 1.210 177.343 176.300 -0.278 0.000 1.164 308 D CA 1.267 54.972 54.000 -0.490 0.000 0.782 308 D CB -1.404 38.586 40.800 -1.350 0.000 1.094 308 D HN 0.511 nan 8.370 nan 0.000 0.425 309 A N 0.382 123.131 122.820 -0.118 0.000 1.978 309 A HA -0.242 4.184 4.320 0.176 0.000 0.220 309 A C 2.052 179.709 177.584 0.122 0.000 1.170 309 A CA 1.528 53.570 52.037 0.008 0.000 0.636 309 A CB -0.207 18.779 19.000 -0.022 0.000 0.810 309 A HN 0.409 nan 8.150 nan 0.000 0.448 310 N N -0.841 117.866 118.700 0.011 0.000 2.331 310 N HA -0.104 4.742 4.740 0.176 0.000 0.180 310 N C 1.508 176.947 175.510 -0.118 0.000 1.019 310 N CA 1.856 54.806 53.050 -0.167 0.000 0.881 310 N CB -0.003 38.330 38.487 -0.258 0.000 0.972 310 N HN 0.757 nan 8.380 nan 0.000 0.435 311 T N -3.624 110.935 114.554 0.008 0.000 2.975 311 T HA 0.192 4.648 4.350 0.176 0.000 0.257 311 T C 0.337 175.152 174.700 0.192 0.000 1.003 311 T CA -0.336 61.818 62.100 0.090 0.000 0.932 311 T CB -0.213 68.741 68.868 0.144 0.000 1.087 311 T HN -0.154 nan 8.240 nan 0.000 0.512 312 F N 4.787 124.641 119.950 -0.161 0.000 2.640 312 F HA 0.489 5.117 4.527 0.169 0.000 0.354 312 F C 0.399 175.576 175.800 -1.039 0.000 1.213 312 F CA -1.986 55.775 58.000 -0.399 0.000 1.314 312 F CB -1.233 37.784 39.000 0.028 0.000 1.679 312 F HN 0.494 nan 8.300 nan 0.000 0.622 313 N N -2.714 115.386 118.700 -0.999 0.000 2.610 313 N HA 0.375 5.221 4.740 0.176 0.000 0.264 313 N C 0.076 175.246 175.510 -0.568 0.000 1.348 313 N CA -0.891 51.660 53.050 -0.832 0.000 0.819 313 N CB 1.184 39.495 38.487 -0.294 0.000 1.521 313 N HN -0.196 nan 8.380 nan 0.000 0.497 314 V N -0.021 119.734 119.914 -0.265 0.000 2.295 314 V HA -0.198 4.028 4.120 0.176 0.000 0.246 314 V C 2.404 178.390 176.094 -0.179 0.000 1.049 314 V CA 2.540 64.800 62.300 -0.067 0.000 1.024 314 V CB -1.324 30.454 31.823 -0.074 0.000 0.648 314 V HN 0.893 nan 8.190 nan 0.000 0.447 315 A N -0.059 122.580 122.820 -0.301 0.000 1.902 315 A HA -0.090 4.336 4.320 0.176 0.000 0.217 315 A C 2.423 179.990 177.584 -0.027 0.000 1.181 315 A CA 2.055 53.931 52.037 -0.270 0.000 0.623 315 A CB -0.793 18.075 19.000 -0.220 0.000 0.818 315 A HN 0.569 nan 8.150 nan 0.000 0.443 316 A N -0.439 122.354 122.820 -0.044 0.000 1.902 316 A HA 0.120 4.546 4.320 0.176 0.000 0.217 316 A C 2.409 180.023 177.584 0.050 0.000 1.181 316 A CA 1.962 54.003 52.037 0.007 0.000 0.623 316 A CB -1.386 17.603 19.000 -0.017 0.000 0.818 316 A HN 0.706 nan 8.150 nan 0.000 0.443 317 G N -0.511 108.314 108.800 0.043 0.000 2.421 317 G HA2 -0.001 4.065 3.960 0.176 0.000 0.216 317 G HA3 -0.001 4.065 3.960 0.176 0.000 0.216 317 G C 1.782 176.698 174.900 0.027 0.000 1.171 317 G CA 1.537 46.682 45.100 0.074 0.000 0.775 317 G HN 0.804 nan 8.290 nan 0.000 0.543 318 A N 0.108 122.947 122.820 0.031 0.000 1.902 318 A HA -0.096 4.329 4.320 0.176 0.000 0.217 318 A C 2.329 180.002 177.584 0.149 0.000 1.181 318 A CA 2.290 54.368 52.037 0.069 0.000 0.623 318 A CB -0.498 18.642 19.000 0.235 0.000 0.818 318 A HN 0.403 nan 8.150 nan 0.000 0.443 319 Q N -0.027 119.875 119.800 0.170 0.000 2.170 319 Q HA -0.046 4.400 4.340 0.176 0.000 0.203 319 Q C 1.900 177.988 176.000 0.147 0.000 0.976 319 Q CA 1.948 57.844 55.803 0.155 0.000 0.858 319 Q CB -0.968 27.851 28.738 0.136 0.000 0.907 319 Q HN 0.529 nan 8.270 nan 0.000 0.433 320 G N -1.189 107.708 108.800 0.162 0.000 2.422 320 G HA2 -0.283 3.782 3.960 0.176 0.000 0.218 320 G HA3 -0.283 3.782 3.960 0.176 0.000 0.218 320 G C 0.954 175.996 174.900 0.238 0.000 1.146 320 G CA 1.067 46.276 45.100 0.182 0.000 0.769 320 G HN 0.429 nan 8.290 nan 0.000 0.547 321 H N 0.211 119.332 119.070 0.085 0.000 2.326 321 H HA 0.121 4.783 4.556 0.176 0.000 0.301 321 H C 2.713 178.084 175.328 0.072 0.000 1.081 321 H CA 0.929 57.027 56.048 0.083 0.000 1.334 321 H CB -0.395 29.422 29.762 0.092 0.000 1.385 321 H HN 0.245 nan 8.280 nan 0.000 0.504 322 L N 0.151 121.498 121.223 0.206 0.000 2.042 322 L HA -0.202 4.244 4.340 0.176 0.000 0.210 322 L C 1.869 178.792 176.870 0.089 0.000 1.076 322 L CA 1.392 56.307 54.840 0.126 0.000 0.749 322 L CB -0.328 41.793 42.059 0.104 0.000 0.893 322 L HN 0.241 nan 8.230 nan 0.000 0.432 323 D N 0.278 120.731 120.400 0.089 0.000 2.178 323 D HA -0.134 4.612 4.640 0.176 0.000 0.201 323 D C 2.155 178.481 176.300 0.043 0.000 0.980 323 D CA 1.414 55.450 54.000 0.060 0.000 0.842 323 D CB -0.001 40.834 40.800 0.059 0.000 0.948 323 D HN 0.325 nan 8.370 nan 0.000 0.472 324 A N -0.389 122.457 122.820 0.043 0.000 2.168 324 A HA 0.328 4.754 4.320 0.176 0.000 0.215 324 A C 1.800 179.390 177.584 0.009 0.000 1.152 324 A CA 1.414 53.458 52.037 0.011 0.000 0.716 324 A CB -0.111 18.876 19.000 -0.023 0.000 0.794 324 A HN 0.292 nan 8.150 nan 0.000 0.465 325 G N -2.043 106.773 108.800 0.028 0.000 2.154 325 G HA2 -0.143 3.923 3.960 0.176 0.000 0.186 325 G HA3 -0.143 3.923 3.960 0.176 0.000 0.186 325 G C 0.056 174.977 174.900 0.035 0.000 1.000 325 G CA -0.096 45.019 45.100 0.026 0.000 0.664 325 G HN 0.718 nan 8.290 nan 0.000 0.513 326 V N 2.303 122.249 119.914 0.053 0.000 2.479 326 V HA 0.328 4.554 4.120 0.176 0.000 0.281 326 V C -1.227 174.918 176.094 0.085 0.000 1.031 326 V CA -0.931 61.415 62.300 0.077 0.000 1.038 326 V CB 0.906 32.807 31.823 0.130 0.000 0.981 326 V HN 0.184 nan 8.190 nan 0.000 0.478 327 P HA 0.119 nan 4.420 nan 0.000 0.268 327 P C 0.641 177.988 177.300 0.079 0.000 1.205 327 P CA 0.043 63.183 63.100 0.067 0.000 0.771 327 P CB 0.787 32.523 31.700 0.060 0.000 0.858 328 A N 3.882 126.739 122.820 0.062 0.000 1.940 328 A HA -0.196 4.230 4.320 0.176 0.000 0.219 328 A C 2.097 179.719 177.584 0.062 0.000 1.176 328 A CA 2.156 54.229 52.037 0.061 0.000 0.631 328 A CB -1.578 17.444 19.000 0.036 0.000 0.814 328 A HN 0.561 nan 8.150 nan 0.000 0.446 329 A N -0.762 122.087 122.820 0.048 0.000 2.067 329 A HA -0.076 4.350 4.320 0.176 0.000 0.219 329 A C 1.862 179.483 177.584 0.061 0.000 1.158 329 A CA 1.478 53.534 52.037 0.032 0.000 0.661 329 A CB -0.273 18.736 19.000 0.014 0.000 0.801 329 A HN 0.508 nan 8.150 nan 0.000 0.452 330 K N -1.147 119.319 120.400 0.111 0.000 2.410 330 K HA 0.244 4.670 4.320 0.176 0.000 0.200 330 K C -0.814 175.923 176.600 0.229 0.000 1.023 330 K CA -0.206 56.197 56.287 0.193 0.000 1.149 330 K CB 0.099 32.706 32.500 0.179 0.000 0.859 330 K HN 0.322 nan 8.250 nan 0.000 0.514 331 L N 1.152 122.474 121.223 0.165 0.000 2.319 331 L HA 0.306 4.752 4.340 0.176 0.000 0.281 331 L C -1.093 175.849 176.870 0.120 0.000 1.005 331 L CA -0.712 54.231 54.840 0.173 0.000 0.828 331 L CB 1.655 43.806 42.059 0.153 0.000 1.227 331 L HN -0.273 nan 8.230 nan 0.000 0.415 332 V N 6.059 126.059 119.914 0.143 0.000 2.384 332 V HA 0.384 4.610 4.120 0.176 0.000 0.287 332 V C -0.260 175.906 176.094 0.120 0.000 1.020 332 V CA -0.681 61.668 62.300 0.081 0.000 0.850 332 V CB 1.693 33.511 31.823 -0.008 0.000 0.987 332 V HN 0.615 nan 8.190 nan 0.000 0.436 333 L N 5.138 126.430 121.223 0.115 0.000 2.278 333 L HA 0.646 5.091 4.340 0.176 0.000 0.287 333 L C 0.904 177.864 176.870 0.149 0.000 1.072 333 L CA 0.575 55.488 54.840 0.122 0.000 0.819 333 L CB 0.726 42.880 42.059 0.158 0.000 1.176 333 L HN 0.742 nan 8.230 nan 0.000 0.435 334 G N 4.652 113.527 108.800 0.124 0.000 2.442 334 G HA2 0.480 4.546 3.960 0.176 0.000 0.249 334 G HA3 0.480 4.546 3.960 0.176 0.000 0.249 334 G C -1.027 174.079 174.900 0.344 0.000 1.263 334 G CA -0.322 44.925 45.100 0.245 0.000 0.846 334 G HN 0.515 nan 8.290 nan 0.000 0.555 335 V N 4.744 124.910 119.914 0.420 0.000 2.638 335 V HA 0.476 4.702 4.120 0.176 0.000 0.306 335 V C -2.215 173.983 176.094 0.174 0.000 1.052 335 V CA -1.505 60.980 62.300 0.308 0.000 0.885 335 V CB 2.736 34.699 31.823 0.234 0.000 0.999 335 V HN 0.724 nan 8.190 nan 0.000 0.424 336 P HA 0.403 nan 4.420 nan 0.000 0.296 336 P C -0.698 176.640 177.300 0.064 0.000 1.306 336 P CA -0.359 62.582 63.100 -0.264 0.000 0.818 336 P CB 1.007 32.261 31.700 -0.743 0.000 0.969 337 F N 3.525 123.479 119.950 0.007 0.000 2.898 337 F HA 0.257 4.889 4.527 0.175 0.000 0.290 337 F C 0.286 176.243 175.800 0.262 0.000 1.195 337 F CA -0.792 57.246 58.000 0.063 0.000 1.387 337 F CB -1.065 37.975 39.000 0.066 0.000 0.976 337 F HN 0.267 nan 8.300 nan 0.000 0.510 338 Y N -2.790 117.710 120.300 0.332 0.000 2.656 338 Y HA 0.823 5.480 4.550 0.179 0.000 0.334 338 Y C -0.288 175.782 175.900 0.284 0.000 1.179 338 Y CA -2.106 56.170 58.100 0.294 0.000 1.050 338 Y CB 0.864 39.474 38.460 0.249 0.000 1.308 338 Y HN -0.050 nan 8.280 nan 0.000 0.456 339 G N 0.709 109.727 108.800 0.363 0.000 2.788 339 G HA2 0.810 4.876 3.960 0.176 0.000 0.293 339 G HA3 0.810 4.876 3.960 0.176 0.000 0.293 339 G C -1.612 173.539 174.900 0.418 0.000 1.305 339 G CA -1.587 43.700 45.100 0.313 0.000 1.005 339 G HN 0.676 nan 8.290 nan 0.000 0.496 340 R N -1.255 119.433 120.500 0.313 0.000 2.673 340 R HA 0.635 5.081 4.340 0.176 0.000 0.281 340 R C -0.496 175.875 176.300 0.118 0.000 0.991 340 R CA -0.708 55.494 56.100 0.169 0.000 0.896 340 R CB 2.517 32.813 30.300 -0.006 0.000 1.201 340 R HN 0.784 nan 8.270 nan 0.000 0.457 341 G N 0.826 109.644 108.800 0.029 0.000 2.658 341 G HA2 0.651 4.717 3.960 0.176 0.000 0.292 341 G HA3 0.651 4.717 3.960 0.176 0.000 0.292 341 G C -1.567 173.269 174.900 -0.107 0.000 1.320 341 G CA -0.490 44.722 45.100 0.186 0.000 0.933 341 G HN 0.330 nan 8.290 nan 0.000 0.476 342 W N -0.029 121.425 121.300 0.257 0.000 2.936 342 W HA 0.380 5.147 4.660 0.179 0.000 0.338 342 W C -1.247 175.387 176.519 0.192 0.000 1.121 342 W CA -0.474 56.977 57.345 0.177 0.000 1.209 342 W CB 2.685 32.215 29.460 0.118 0.000 1.420 342 W HN 0.373 nan 8.180 nan 0.000 0.516 343 D N -0.441 120.160 120.400 0.335 0.000 2.229 343 D HA 0.426 5.171 4.640 0.176 0.000 0.249 343 D C 0.785 177.217 176.300 0.220 0.000 1.027 343 D CA 0.333 54.479 54.000 0.243 0.000 0.923 343 D CB 1.499 42.396 40.800 0.162 0.000 1.174 343 D HN 0.610 nan 8.370 nan 0.000 0.443 344 G N 0.902 109.809 108.800 0.178 0.000 2.272 344 G HA2 -0.241 3.825 3.960 0.176 0.000 0.280 344 G HA3 -0.241 3.825 3.960 0.176 0.000 0.280 344 G C 0.113 175.092 174.900 0.131 0.000 1.067 344 G CA -0.053 45.127 45.100 0.134 0.000 0.902 344 G HN 0.560 nan 8.290 nan 0.000 0.500 345 c N 0.738 119.451 118.600 0.189 0.000 2.388 345 c HA 0.800 5.476 4.570 0.176 0.000 0.362 345 c C 1.424 175.593 174.090 0.132 0.000 1.266 345 c CA -0.247 56.152 56.329 0.117 0.000 2.028 345 c CB 0.407 42.983 42.510 0.111 0.000 2.440 345 c HN 1.197 nan 8.230 nan 0.000 0.547 346 A N 2.665 125.481 122.820 -0.007 0.000 2.448 346 A HA 0.253 4.679 4.320 0.176 0.000 0.239 346 A C 1.291 178.819 177.584 -0.093 0.000 1.080 346 A CA 0.132 52.160 52.037 -0.014 0.000 0.779 346 A CB 0.275 19.237 19.000 -0.063 0.000 1.026 346 A HN 0.981 nan 8.150 nan 0.000 0.499 347 Q N 1.046 120.834 119.800 -0.020 0.000 2.291 347 Q HA 0.217 4.663 4.340 0.176 0.000 0.205 347 Q C 0.778 176.643 176.000 -0.225 0.000 0.970 347 Q CA 1.090 56.847 55.803 -0.077 0.000 0.876 347 Q CB -0.741 28.045 28.738 0.081 0.000 0.935 347 Q HN 0.890 nan 8.270 nan 0.000 0.455 348 A N 0.917 123.630 122.820 -0.178 0.000 2.531 348 A HA 0.443 4.869 4.320 0.176 0.000 0.236 348 A C 1.384 178.815 177.584 -0.255 0.000 1.062 348 A CA 0.367 52.300 52.037 -0.173 0.000 0.760 348 A CB -0.779 18.143 19.000 -0.130 0.000 0.995 348 A HN 1.013 nan 8.150 nan 0.000 0.501 349 G N 1.921 110.594 108.800 -0.212 0.000 2.203 349 G HA2 -0.302 3.764 3.960 0.176 0.000 0.263 349 G HA3 -0.302 3.764 3.960 0.176 0.000 0.263 349 G C 0.348 175.048 174.900 -0.334 0.000 1.012 349 G CA 0.606 45.563 45.100 -0.238 0.000 0.749 349 G HN 1.650 nan 8.290 nan 0.000 0.512 350 N N -1.888 116.561 118.700 -0.419 0.000 2.721 350 N HA -0.221 4.625 4.740 0.176 0.000 0.249 350 N C 1.722 176.791 175.510 -0.735 0.000 1.072 350 N CA 2.434 55.113 53.050 -0.619 0.000 0.710 350 N CB -1.395 36.574 38.487 -0.864 0.000 0.993 350 N HN 2.220 nan 8.380 nan 0.000 0.547 351 G N -0.616 107.665 108.800 -0.865 0.000 2.199 351 G HA2 -0.386 3.680 3.960 0.176 0.000 0.254 351 G HA3 -0.386 3.680 3.960 0.176 0.000 0.254 351 G C -0.140 174.276 174.900 -0.806 0.000 0.982 351 G CA 0.664 45.324 45.100 -0.732 0.000 0.632 351 G HN 0.672 nan 8.290 nan 0.000 0.529 352 Q N -0.218 119.109 119.800 -0.790 0.000 2.288 352 Q HA 0.463 4.908 4.340 0.176 0.000 0.258 352 Q C 0.569 176.013 176.000 -0.926 0.000 0.957 352 Q CA -0.653 54.432 55.803 -1.196 0.000 0.919 352 Q CB 0.138 28.174 28.738 -1.169 0.000 1.185 352 Q HN 0.827 nan 8.270 nan 0.000 0.408 353 Y N 0.602 120.406 120.300 -0.826 0.000 4.272 353 Y HA -0.271 4.384 4.550 0.175 0.000 0.232 353 Y C -0.448 175.161 175.900 -0.485 0.000 1.149 353 Y CA 0.448 58.199 58.100 -0.583 0.000 1.961 353 Y CB -1.977 36.242 38.460 -0.401 0.000 1.611 353 Y HN 0.592 nan 8.280 nan 0.000 0.682 354 Q N -0.416 119.115 119.800 -0.449 0.000 2.205 354 Q HA 0.496 4.942 4.340 0.176 0.000 0.249 354 Q C 0.404 176.219 176.000 -0.308 0.000 0.948 354 Q CA -0.407 55.196 55.803 -0.333 0.000 0.895 354 Q CB 1.242 29.780 28.738 -0.335 0.000 1.249 354 Q HN 0.192 nan 8.270 nan 0.000 0.458 355 T N 1.729 116.166 114.554 -0.195 0.000 2.776 355 T HA 0.254 4.710 4.350 0.176 0.000 0.292 355 T C 0.084 174.723 174.700 -0.102 0.000 0.921 355 T CA -0.246 61.770 62.100 -0.140 0.000 1.038 355 T CB -0.543 68.272 68.868 -0.089 0.000 0.910 355 T HN 0.465 nan 8.240 nan 0.000 0.536 356 c N 2.690 121.232 118.600 -0.095 0.000 2.345 356 c HA 0.388 5.063 4.570 0.176 0.000 0.369 356 c C 2.570 176.701 174.090 0.067 0.000 1.273 356 c CA -0.591 55.741 56.329 0.005 0.000 2.310 356 c CB 0.915 43.456 42.510 0.052 0.000 2.219 356 c HN 0.956 nan 8.230 nan 0.000 0.587 357 T N -1.469 113.146 114.554 0.101 0.000 2.985 357 T HA 0.398 4.853 4.350 0.176 0.000 0.266 357 T C 0.709 175.476 174.700 0.112 0.000 1.076 357 T CA 0.957 63.111 62.100 0.090 0.000 1.135 357 T CB -0.160 68.756 68.868 0.080 0.000 0.890 357 T HN 1.413 nan 8.240 nan 0.000 0.480 358 G N -0.650 108.250 108.800 0.167 0.000 2.321 358 G HA2 0.474 4.540 3.960 0.176 0.000 0.296 358 G HA3 0.474 4.540 3.960 0.176 0.000 0.296 358 G C -0.310 174.689 174.900 0.166 0.000 1.287 358 G CA -0.536 44.659 45.100 0.158 0.000 0.846 358 G HN 0.440 nan 8.290 nan 0.000 0.508 359 G N -0.279 108.522 108.800 0.002 0.000 2.594 359 G HA2 0.447 4.513 3.960 0.176 0.000 0.243 359 G HA3 0.447 4.513 3.960 0.176 0.000 0.243 359 G C 0.525 175.383 174.900 -0.069 0.000 1.229 359 G CA 0.668 45.642 45.100 -0.210 0.000 0.843 359 G HN 1.016 nan 8.290 nan 0.000 0.578 360 S N -0.425 115.225 115.700 -0.082 0.000 2.537 360 S HA 0.119 4.695 4.470 0.176 0.000 0.286 360 S C 1.797 176.406 174.600 0.016 0.000 1.299 360 S CA 0.105 58.344 58.200 0.065 0.000 1.067 360 S CB 1.125 64.451 63.200 0.209 0.000 0.864 360 S HN 0.844 nan 8.310 nan 0.000 0.494 361 S N 1.782 117.515 115.700 0.055 0.000 2.496 361 S HA 0.029 4.605 4.470 0.176 0.000 0.224 361 S C 0.724 175.330 174.600 0.010 0.000 0.996 361 S CA 0.045 58.261 58.200 0.027 0.000 0.927 361 S CB -0.564 62.663 63.200 0.045 0.000 0.774 361 S HN 0.630 nan 8.310 nan 0.000 0.524 362 V N -1.435 118.506 119.914 0.044 0.000 2.713 362 V HA 0.960 5.185 4.120 0.176 0.000 0.307 362 V C 0.214 176.149 176.094 -0.265 0.000 1.052 362 V CA -0.055 62.247 62.300 0.003 0.000 0.967 362 V CB 0.910 32.840 31.823 0.180 0.000 1.019 362 V HN 0.457 nan 8.190 nan 0.000 0.459 363 G N 1.247 109.798 108.800 -0.414 0.000 2.523 363 G HA2 0.455 4.520 3.960 0.176 0.000 0.291 363 G HA3 0.455 4.520 3.960 0.176 0.000 0.291 363 G C -0.034 174.552 174.900 -0.523 0.000 1.450 363 G CA 0.245 44.834 45.100 -0.853 0.000 0.790 363 G HN 0.758 nan 8.290 nan 0.000 0.496 364 T N -0.453 113.781 114.554 -0.534 0.000 2.701 364 T HA -0.071 4.385 4.350 0.176 0.000 0.263 364 T C 1.412 175.677 174.700 -0.725 0.000 1.040 364 T CA 2.072 63.844 62.100 -0.547 0.000 1.147 364 T CB -0.061 68.523 68.868 -0.473 0.000 0.865 364 T HN 0.539 nan 8.240 nan 0.000 0.426 365 W N 1.320 122.582 121.300 -0.063 0.000 2.835 365 W HA 0.305 5.071 4.660 0.176 0.000 0.278 365 W C 0.521 177.021 176.519 -0.031 0.000 1.075 365 W CA -0.640 56.705 57.345 -0.001 0.000 1.439 365 W CB 0.874 30.373 29.460 0.065 0.000 0.927 365 W HN 0.228 nan 8.180 nan 0.000 0.604 366 E N 0.327 120.574 120.200 0.078 0.000 2.366 366 E HA 0.655 5.111 4.350 0.176 0.000 0.278 366 E C -0.707 175.821 176.600 -0.121 0.000 0.923 366 E CA -1.186 55.217 56.400 0.004 0.000 0.761 366 E CB 1.601 31.317 29.700 0.028 0.000 1.231 366 E HN -0.144 nan 8.360 nan 0.000 0.443 367 A N 1.306 124.062 122.820 -0.108 0.000 2.540 367 A HA 0.470 4.896 4.320 0.176 0.000 0.239 367 A C 1.295 178.760 177.584 -0.198 0.000 1.061 367 A CA 0.976 52.920 52.037 -0.154 0.000 0.758 367 A CB -0.636 18.316 19.000 -0.080 0.000 0.991 367 A HN 1.517 nan 8.150 nan 0.000 0.502 368 G N 1.143 109.769 108.800 -0.289 0.000 2.232 368 G HA2 -0.133 3.933 3.960 0.176 0.000 0.226 368 G HA3 -0.133 3.933 3.960 0.176 0.000 0.226 368 G C 0.312 175.046 174.900 -0.277 0.000 0.996 368 G CA 0.317 45.263 45.100 -0.257 0.000 0.626 368 G HN 1.403 nan 8.290 nan 0.000 0.509 369 S N -0.373 115.077 115.700 -0.417 0.000 2.542 369 S HA 0.835 5.411 4.470 0.176 0.000 0.293 369 S C -1.272 173.008 174.600 -0.534 0.000 1.089 369 S CA -0.513 57.550 58.200 -0.228 0.000 0.961 369 S CB 1.659 64.805 63.200 -0.092 0.000 1.062 369 S HN 0.406 nan 8.310 nan 0.000 0.483 370 F N 1.216 121.167 119.950 0.003 0.000 2.539 370 F HA 0.347 4.980 4.527 0.176 0.000 0.328 370 F C 0.015 175.828 175.800 0.023 0.000 1.148 370 F CA -0.997 56.933 58.000 -0.117 0.000 0.940 370 F CB 1.194 39.989 39.000 -0.341 0.000 1.194 370 F HN 0.344 nan 8.300 nan 0.000 0.438 371 D N 2.181 122.654 120.400 0.123 0.000 2.399 371 D HA -0.020 4.726 4.640 0.176 0.000 0.241 371 D C 1.015 177.378 176.300 0.104 0.000 1.133 371 D CA 0.062 54.180 54.000 0.197 0.000 0.890 371 D CB 0.620 41.538 40.800 0.197 0.000 1.201 371 D HN 0.434 nan 8.370 nan 0.000 0.432 372 F N 2.479 122.494 119.950 0.108 0.000 2.126 372 F HA -0.264 4.369 4.527 0.177 0.000 0.299 372 F C 2.028 177.817 175.800 -0.019 0.000 1.096 372 F CA 1.401 59.425 58.000 0.041 0.000 1.255 372 F CB -0.473 38.551 39.000 0.040 0.000 0.997 372 F HN 0.563 nan 8.300 nan 0.000 0.479 373 Y N -0.487 119.800 120.300 -0.022 0.000 2.274 373 Y HA -0.117 4.539 4.550 0.177 0.000 0.290 373 Y C 2.062 177.884 175.900 -0.131 0.000 1.145 373 Y CA 1.361 59.388 58.100 -0.121 0.000 1.203 373 Y CB -1.493 36.970 38.460 0.005 0.000 0.984 373 Y HN 0.154 nan 8.280 nan 0.000 0.533 374 D N 0.761 120.593 120.400 -0.947 0.000 2.117 374 D HA -0.157 4.589 4.640 0.176 0.000 0.198 374 D C 1.966 178.126 176.300 -0.234 0.000 0.982 374 D CA 1.497 55.151 54.000 -0.577 0.000 0.828 374 D CB -0.297 40.161 40.800 -0.570 0.000 0.967 374 D HN 0.459 nan 8.370 nan 0.000 0.464 375 L N 0.318 121.345 121.223 -0.326 0.000 2.012 375 L HA -0.161 4.285 4.340 0.176 0.000 0.210 375 L C 2.514 179.160 176.870 -0.373 0.000 1.073 375 L CA 1.409 56.031 54.840 -0.362 0.000 0.748 375 L CB -0.518 41.209 42.059 -0.554 0.000 0.891 375 L HN 0.119 nan 8.230 nan 0.000 0.431 376 E N 0.012 119.890 120.200 -0.537 0.000 2.085 376 E HA -0.238 4.218 4.350 0.176 0.000 0.194 376 E C 2.244 178.715 176.600 -0.215 0.000 0.994 376 E CA 1.308 57.459 56.400 -0.416 0.000 0.801 376 E CB -0.168 29.267 29.700 -0.442 0.000 0.743 376 E HN 0.532 nan 8.360 nan 0.000 0.453 377 A N 0.887 123.606 122.820 -0.169 0.000 1.970 377 A HA -0.051 4.375 4.320 0.176 0.000 0.216 377 A C 1.650 179.154 177.584 -0.134 0.000 1.170 377 A CA 0.988 52.961 52.037 -0.106 0.000 0.645 377 A CB 0.154 19.123 19.000 -0.052 0.000 0.816 377 A HN 0.109 nan 8.150 nan 0.000 0.447 378 N N -3.142 115.457 118.700 -0.169 0.000 2.145 378 N HA 0.177 5.023 4.740 0.176 0.000 0.219 378 N C 0.075 175.259 175.510 -0.543 0.000 1.266 378 N CA 0.377 53.233 53.050 -0.323 0.000 0.902 378 N CB 0.620 38.870 38.487 -0.395 0.000 1.078 378 N HN 0.538 nan 8.380 nan 0.000 0.513 379 Y N 0.376 120.476 120.300 -0.334 0.000 2.640 379 Y HA 0.433 5.089 4.550 0.177 0.000 0.274 379 Y C 0.645 176.352 175.900 -0.322 0.000 1.164 379 Y CA -0.389 57.432 58.100 -0.465 0.000 1.189 379 Y CB 0.931 38.927 38.460 -0.773 0.000 1.333 379 Y HN -0.195 nan 8.280 nan 0.000 0.494 380 I N 3.162 123.640 120.570 -0.154 0.000 2.483 380 I HA -0.060 4.216 4.170 0.176 0.000 0.291 380 I C -0.205 175.880 176.117 -0.054 0.000 1.112 380 I CA 0.392 61.616 61.300 -0.127 0.000 1.350 380 I CB -0.175 37.745 38.000 -0.134 0.000 1.419 380 I HN 0.370 nan 8.210 nan 0.000 0.523 381 N N 4.733 123.424 118.700 -0.014 0.000 2.735 381 N HA -0.197 4.649 4.740 0.176 0.000 0.248 381 N C -0.597 174.902 175.510 -0.019 0.000 1.083 381 N CA 1.075 54.114 53.050 -0.017 0.000 0.703 381 N CB -0.808 37.658 38.487 -0.036 0.000 1.005 381 N HN 0.641 nan 8.380 nan 0.000 0.550 382 K N -0.244 120.156 120.400 -0.000 0.000 2.508 382 K HA 0.351 4.776 4.320 0.176 0.000 0.260 382 K C 0.231 176.850 176.600 0.031 0.000 0.949 382 K CA -0.858 55.415 56.287 -0.023 0.000 0.834 382 K CB 1.224 33.673 32.500 -0.084 0.000 1.365 382 K HN -0.040 nan 8.250 nan 0.000 0.437 383 N N 0.639 119.333 118.700 -0.010 0.000 2.708 383 N HA -0.226 4.619 4.740 0.176 0.000 0.249 383 N C 0.515 176.032 175.510 0.011 0.000 1.097 383 N CA 1.532 54.583 53.050 0.001 0.000 0.710 383 N CB -0.982 37.485 38.487 -0.033 0.000 1.032 383 N HN 1.110 nan 8.380 nan 0.000 0.551 384 G N -2.063 106.713 108.800 -0.040 0.000 2.176 384 G HA2 -0.355 3.710 3.960 0.176 0.000 0.253 384 G HA3 -0.355 3.710 3.960 0.176 0.000 0.253 384 G C -0.223 174.535 174.900 -0.237 0.000 0.979 384 G CA 0.364 45.371 45.100 -0.156 0.000 0.641 384 G HN 0.442 nan 8.290 nan 0.000 0.530 385 Y N 1.837 122.099 120.300 -0.063 0.000 2.350 385 Y HA 0.565 5.220 4.550 0.175 0.000 0.340 385 Y C 0.963 176.845 175.900 -0.030 0.000 1.006 385 Y CA -0.003 58.079 58.100 -0.031 0.000 1.166 385 Y CB 1.417 39.870 38.460 -0.012 0.000 1.168 385 Y HN 0.033 nan 8.280 nan 0.000 0.502 386 T N 4.848 119.470 114.554 0.113 0.000 2.829 386 T HA 0.342 4.798 4.350 0.176 0.000 0.282 386 T C -0.123 174.513 174.700 -0.106 0.000 0.990 386 T CA -0.909 61.170 62.100 -0.034 0.000 1.028 386 T CB 0.824 69.649 68.868 -0.072 0.000 0.951 386 T HN 0.500 nan 8.240 nan 0.000 0.460 387 R N 2.160 122.532 120.500 -0.213 0.000 2.390 387 R HA 0.403 4.849 4.340 0.176 0.000 0.291 387 R C -1.282 174.678 176.300 -0.567 0.000 1.070 387 R CA -0.173 55.816 56.100 -0.185 0.000 1.014 387 R CB 0.414 30.699 30.300 -0.024 0.000 1.007 387 R HN 0.627 nan 8.270 nan 0.000 0.466 388 Y N 2.170 122.301 120.300 -0.282 0.000 2.602 388 Y HA 0.416 5.071 4.550 0.175 0.000 0.342 388 Y C -0.657 175.049 175.900 -0.323 0.000 1.029 388 Y CA -0.733 57.112 58.100 -0.425 0.000 1.080 388 Y CB 1.742 39.671 38.460 -0.885 0.000 1.284 388 Y HN 0.546 nan 8.280 nan 0.000 0.485 389 W N 3.349 124.570 121.300 -0.133 0.000 2.683 389 W HA 0.331 5.101 4.660 0.183 0.000 0.329 389 W C -1.463 175.098 176.519 0.070 0.000 1.037 389 W CA -0.759 56.559 57.345 -0.045 0.000 1.232 389 W CB 1.877 31.314 29.460 -0.038 0.000 1.390 389 W HN 0.534 nan 8.180 nan 0.000 0.465 390 N N 4.029 122.416 118.700 -0.522 0.000 2.462 390 N HA 0.009 4.855 4.740 0.176 0.000 0.242 390 N C 0.088 175.101 175.510 -0.828 0.000 1.010 390 N CA 0.362 53.146 53.050 -0.443 0.000 0.939 390 N CB 1.121 39.403 38.487 -0.342 0.000 1.127 390 N HN 0.461 nan 8.380 nan 0.000 0.509 391 D N 1.977 122.149 120.400 -0.380 0.000 2.355 391 D HA 0.055 4.801 4.640 0.176 0.000 0.218 391 D C 0.891 177.088 176.300 -0.172 0.000 1.004 391 D CA 0.892 54.801 54.000 -0.151 0.000 0.880 391 D CB 0.690 41.600 40.800 0.184 0.000 0.911 391 D HN 0.498 nan 8.370 nan 0.000 0.528 392 T N -1.110 113.321 114.554 -0.206 0.000 2.866 392 T HA 0.104 4.560 4.350 0.176 0.000 0.250 392 T C 1.877 176.433 174.700 -0.240 0.000 1.033 392 T CA 0.965 62.962 62.100 -0.172 0.000 1.145 392 T CB -0.186 68.600 68.868 -0.137 0.000 0.866 392 T HN 0.151 nan 8.240 nan 0.000 0.434 393 A N 0.843 123.475 122.820 -0.313 0.000 2.119 393 A HA 0.093 4.519 4.320 0.176 0.000 0.216 393 A C 0.760 178.066 177.584 -0.462 0.000 1.152 393 A CA 0.563 52.393 52.037 -0.345 0.000 0.708 393 A CB -0.191 18.588 19.000 -0.367 0.000 0.805 393 A HN 0.328 nan 8.150 nan 0.000 0.460 394 K N -1.275 118.730 120.400 -0.658 0.000 3.162 394 K HA -0.132 4.294 4.320 0.176 0.000 0.268 394 K C -0.397 175.668 176.600 -0.891 0.000 1.062 394 K CA 1.042 56.838 56.287 -0.818 0.000 0.769 394 K CB -2.912 29.194 32.500 -0.657 0.000 1.274 394 K HN 1.162 nan 8.250 nan 0.000 0.478 395 V N -3.380 115.788 119.914 -1.244 0.000 3.049 395 V HA 0.805 5.031 4.120 0.176 0.000 0.309 395 V C -2.536 173.073 176.094 -0.808 0.000 1.148 395 V CA -2.150 59.645 62.300 -0.841 0.000 0.990 395 V CB 2.989 34.496 31.823 -0.527 0.000 1.039 395 V HN -0.043 nan 8.190 nan 0.000 0.430 396 P HA 0.612 nan 4.420 nan 0.000 0.280 396 P C -1.881 175.427 177.300 0.014 0.000 1.272 396 P CA -0.226 62.813 63.100 -0.102 0.000 0.819 396 P CB 1.417 32.991 31.700 -0.209 0.000 1.122 397 Y N -1.877 118.494 120.300 0.118 0.000 2.609 397 Y HA 0.688 5.342 4.550 0.174 0.000 0.336 397 Y C -1.665 174.396 175.900 0.269 0.000 1.129 397 Y CA -1.446 56.739 58.100 0.142 0.000 1.040 397 Y CB 0.741 39.159 38.460 -0.070 0.000 1.310 397 Y HN 0.092 nan 8.280 nan 0.000 0.460 398 L N 2.584 123.951 121.223 0.240 0.000 2.334 398 L HA 0.564 5.010 4.340 0.176 0.000 0.276 398 L C -1.489 175.617 176.870 0.392 0.000 1.014 398 L CA -1.096 53.896 54.840 0.254 0.000 0.815 398 L CB 2.059 44.183 42.059 0.108 0.000 1.268 398 L HN 0.768 nan 8.230 nan 0.000 0.428 399 Y N 2.549 123.070 120.300 0.369 0.000 2.421 399 Y HA 0.367 5.024 4.550 0.179 0.000 0.339 399 Y C -0.725 175.280 175.900 0.176 0.000 0.996 399 Y CA -1.041 57.255 58.100 0.327 0.000 1.046 399 Y CB 1.688 40.358 38.460 0.350 0.000 1.226 399 Y HN 0.526 nan 8.280 nan 0.000 0.445 400 N N 4.424 122.777 118.700 -0.579 0.000 2.485 400 N HA 0.312 5.158 4.740 0.176 0.000 0.243 400 N C 0.260 175.243 175.510 -0.878 0.000 0.987 400 N CA 0.566 53.171 53.050 -0.742 0.000 0.940 400 N CB 1.775 39.586 38.487 -1.128 0.000 1.122 400 N HN 0.911 nan 8.380 nan 0.000 0.509 401 A N 2.805 125.295 122.820 -0.550 0.000 2.015 401 A HA -0.129 4.296 4.320 0.176 0.000 0.219 401 A C 2.091 179.543 177.584 -0.221 0.000 1.163 401 A CA 1.793 53.630 52.037 -0.334 0.000 0.646 401 A CB -0.422 18.571 19.000 -0.010 0.000 0.806 401 A HN 0.759 nan 8.150 nan 0.000 0.448 402 S N 1.374 116.939 115.700 -0.225 0.000 2.371 402 S HA -0.164 4.412 4.470 0.176 0.000 0.224 402 S C 1.457 175.972 174.600 -0.143 0.000 1.029 402 S CA 1.342 59.453 58.200 -0.147 0.000 0.978 402 S CB -0.503 62.617 63.200 -0.134 0.000 0.833 402 S HN 0.736 nan 8.310 nan 0.000 0.466 403 N N 0.630 119.204 118.700 -0.209 0.000 2.205 403 N HA 0.151 4.997 4.740 0.176 0.000 0.201 403 N C 0.166 175.618 175.510 -0.096 0.000 1.128 403 N CA 0.201 53.172 53.050 -0.131 0.000 0.867 403 N CB -0.287 38.136 38.487 -0.106 0.000 0.996 403 N HN 0.547 nan 8.380 nan 0.000 0.503 404 K N -1.078 119.208 120.400 -0.190 0.000 3.446 404 K HA -0.240 4.186 4.320 0.176 0.000 0.312 404 K C -0.213 176.444 176.600 0.095 0.000 1.329 404 K CA 0.625 56.879 56.287 -0.055 0.000 0.935 404 K CB -1.390 31.166 32.500 0.093 0.000 1.281 404 K HN 0.436 nan 8.250 nan 0.000 0.457 405 R N 1.019 121.533 120.500 0.023 0.000 2.390 405 R HA 0.365 4.811 4.340 0.176 0.000 0.291 405 R C -0.749 175.791 176.300 0.399 0.000 1.070 405 R CA -0.324 55.926 56.100 0.250 0.000 1.014 405 R CB 0.424 30.903 30.300 0.298 0.000 1.007 405 R HN 0.092 nan 8.270 nan 0.000 0.466 406 F N 5.771 125.949 119.950 0.380 0.000 2.482 406 F HA 0.537 5.167 4.527 0.173 0.000 0.331 406 F C -1.154 174.860 175.800 0.356 0.000 1.115 406 F CA -0.844 57.408 58.000 0.420 0.000 0.955 406 F CB 1.075 40.258 39.000 0.305 0.000 1.136 406 F HN 0.354 nan 8.300 nan 0.000 0.452 407 I N 5.026 125.427 120.570 -0.282 0.000 2.447 407 I HA 0.239 4.515 4.170 0.176 0.000 0.287 407 I C -0.570 175.372 176.117 -0.291 0.000 1.023 407 I CA -0.792 60.359 61.300 -0.248 0.000 1.083 407 I CB 1.968 39.653 38.000 -0.525 0.000 1.245 407 I HN 0.592 nan 8.210 nan 0.000 0.434 408 S N 6.674 122.399 115.700 0.041 0.000 2.537 408 S HA 0.648 5.224 4.470 0.176 0.000 0.275 408 S C -0.840 173.977 174.600 0.362 0.000 1.272 408 S CA -0.089 58.267 58.200 0.260 0.000 1.050 408 S CB 0.486 63.960 63.200 0.456 0.000 0.961 408 S HN 0.502 nan 8.310 nan 0.000 0.496 409 Y N 0.904 121.277 120.300 0.122 0.000 2.744 409 Y HA 0.750 5.408 4.550 0.181 0.000 0.330 409 Y C -1.659 174.299 175.900 0.096 0.000 1.263 409 Y CA -1.531 56.627 58.100 0.097 0.000 1.065 409 Y CB 0.287 38.803 38.460 0.093 0.000 1.306 409 Y HN 0.487 nan 8.280 nan 0.000 0.459 410 D N 1.002 121.405 120.400 0.005 0.000 2.481 410 D HA 0.436 5.182 4.640 0.176 0.000 0.244 410 D C -1.294 174.892 176.300 -0.190 0.000 1.057 410 D CA -0.296 53.617 54.000 -0.147 0.000 0.848 410 D CB 1.666 42.427 40.800 -0.066 0.000 1.388 410 D HN 0.671 nan 8.370 nan 0.000 0.475 411 D N 0.142 120.420 120.400 -0.203 0.000 2.727 411 D HA 0.455 5.201 4.640 0.176 0.000 0.264 411 D C 0.743 176.935 176.300 -0.179 0.000 1.101 411 D CA -0.800 53.100 54.000 -0.166 0.000 1.122 411 D CB 0.430 41.352 40.800 0.202 0.000 1.390 411 D HN 0.279 nan 8.370 nan 0.000 0.606 412 A N -0.335 122.426 122.820 -0.099 0.000 1.908 412 A HA -0.211 4.215 4.320 0.176 0.000 0.218 412 A C 1.976 179.537 177.584 -0.038 0.000 1.181 412 A CA 2.208 54.190 52.037 -0.091 0.000 0.627 412 A CB -1.040 17.934 19.000 -0.043 0.000 0.818 412 A HN 0.744 nan 8.150 nan 0.000 0.445 413 E N 0.323 120.521 120.200 -0.003 0.000 2.051 413 E HA -0.191 4.265 4.350 0.176 0.000 0.192 413 E C 2.242 178.981 176.600 0.231 0.000 0.991 413 E CA 1.778 58.187 56.400 0.014 0.000 0.799 413 E CB -0.141 29.479 29.700 -0.133 0.000 0.748 413 E HN 0.743 nan 8.360 nan 0.000 0.449 414 S N -0.263 115.625 115.700 0.313 0.000 2.383 414 S HA -0.102 4.473 4.470 0.176 0.000 0.227 414 S C 2.122 176.848 174.600 0.210 0.000 1.026 414 S CA 1.073 59.492 58.200 0.364 0.000 0.981 414 S CB -0.425 62.880 63.200 0.176 0.000 0.818 414 S HN 0.162 nan 8.310 nan 0.000 0.472 415 V N 2.500 122.466 119.914 0.087 0.000 2.392 415 V HA -0.083 4.143 4.120 0.176 0.000 0.249 415 V C 2.903 179.035 176.094 0.064 0.000 1.059 415 V CA 1.842 64.179 62.300 0.062 0.000 1.051 415 V CB -1.685 30.131 31.823 -0.012 0.000 0.658 415 V HN 0.673 nan 8.190 nan 0.000 0.455 416 G N -1.579 107.236 108.800 0.024 0.000 2.422 416 G HA2 -0.274 3.792 3.960 0.176 0.000 0.218 416 G HA3 -0.274 3.792 3.960 0.176 0.000 0.218 416 G C 1.415 176.276 174.900 -0.065 0.000 1.146 416 G CA 0.862 45.925 45.100 -0.061 0.000 0.769 416 G HN 0.534 nan 8.290 nan 0.000 0.547 417 Y N 0.804 121.154 120.300 0.083 0.000 2.242 417 Y HA 0.030 4.692 4.550 0.187 0.000 0.291 417 Y C 2.857 178.821 175.900 0.106 0.000 1.137 417 Y CA 1.414 59.576 58.100 0.103 0.000 1.181 417 Y CB 0.015 38.553 38.460 0.131 0.000 0.989 417 Y HN 0.122 nan 8.280 nan 0.000 0.527 418 K N -0.536 120.002 120.400 0.230 0.000 2.097 418 K HA -0.136 4.290 4.320 0.176 0.000 0.205 418 K C 2.151 178.854 176.600 0.171 0.000 1.050 418 K CA 1.872 58.270 56.287 0.184 0.000 0.938 418 K CB -0.414 32.173 32.500 0.145 0.000 0.718 418 K HN 0.422 nan 8.250 nan 0.000 0.442 419 T N -0.919 113.690 114.554 0.092 0.000 2.867 419 T HA -0.013 4.443 4.350 0.176 0.000 0.268 419 T C 2.125 176.829 174.700 0.007 0.000 1.057 419 T CA 0.910 63.017 62.100 0.012 0.000 1.136 419 T CB -0.222 68.619 68.868 -0.045 0.000 0.874 419 T HN 0.139 nan 8.240 nan 0.000 0.466 420 A N 0.456 123.303 122.820 0.044 0.000 1.933 420 A HA -0.005 4.420 4.320 0.176 0.000 0.218 420 A C 2.155 179.803 177.584 0.108 0.000 1.175 420 A CA 1.522 53.588 52.037 0.049 0.000 0.628 420 A CB -1.224 17.802 19.000 0.044 0.000 0.814 420 A HN 0.633 nan 8.150 nan 0.000 0.444 421 Y N 0.363 120.697 120.300 0.057 0.000 2.163 421 Y HA -0.172 4.481 4.550 0.173 0.000 0.288 421 Y C 2.015 177.943 175.900 0.045 0.000 1.136 421 Y CA 1.719 59.857 58.100 0.064 0.000 1.147 421 Y CB -0.286 38.222 38.460 0.080 0.000 0.987 421 Y HN 0.260 nan 8.280 nan 0.000 0.509 422 I N 0.413 121.045 120.570 0.103 0.000 2.151 422 I HA -0.409 3.867 4.170 0.176 0.000 0.243 422 I C 2.319 178.415 176.117 -0.035 0.000 1.080 422 I CA 1.989 63.294 61.300 0.008 0.000 1.339 422 I CB -0.384 37.607 38.000 -0.016 0.000 1.039 422 I HN 0.219 nan 8.210 nan 0.000 0.409 423 K N 0.299 120.669 120.400 -0.050 0.000 2.103 423 K HA -0.122 4.304 4.320 0.176 0.000 0.204 423 K C 2.296 178.903 176.600 0.012 0.000 1.052 423 K CA 1.690 57.987 56.287 0.017 0.000 0.945 423 K CB -0.214 32.279 32.500 -0.012 0.000 0.722 423 K HN 0.412 nan 8.250 nan 0.000 0.443 424 S N 1.141 116.815 115.700 -0.044 0.000 2.383 424 S HA -0.069 4.507 4.470 0.176 0.000 0.227 424 S C 1.643 176.179 174.600 -0.107 0.000 1.026 424 S CA 0.909 59.073 58.200 -0.061 0.000 0.981 424 S CB 0.011 63.175 63.200 -0.060 0.000 0.818 424 S HN 0.066 nan 8.310 nan 0.000 0.472 425 K N 0.903 121.180 120.400 -0.205 0.000 2.404 425 K HA 0.291 4.717 4.320 0.176 0.000 0.194 425 K C 1.289 177.844 176.600 -0.075 0.000 1.023 425 K CA 0.562 56.728 56.287 -0.202 0.000 1.094 425 K CB -0.485 31.768 32.500 -0.412 0.000 0.841 425 K HN 0.599 nan 8.250 nan 0.000 0.523 426 G N 2.294 111.087 108.800 -0.012 0.000 2.221 426 G HA2 -0.266 3.800 3.960 0.176 0.000 0.265 426 G HA3 -0.266 3.800 3.960 0.176 0.000 0.265 426 G C 0.157 175.098 174.900 0.069 0.000 1.041 426 G CA 0.134 45.264 45.100 0.050 0.000 0.807 426 G HN 0.208 nan 8.290 nan 0.000 0.502 427 L N -0.908 120.365 121.223 0.084 0.000 2.474 427 L HA 0.426 4.871 4.340 0.176 0.000 0.259 427 L C 2.098 179.058 176.870 0.150 0.000 1.232 427 L CA 0.222 55.120 54.840 0.096 0.000 0.821 427 L CB 0.140 42.251 42.059 0.087 0.000 1.108 427 L HN 0.174 nan 8.230 nan 0.000 0.495 428 G N -0.593 108.256 108.800 0.081 0.000 2.534 428 G HA2 0.354 4.420 3.960 0.176 0.000 0.217 428 G HA3 0.354 4.420 3.960 0.176 0.000 0.217 428 G C 0.584 175.529 174.900 0.075 0.000 1.128 428 G CA 0.719 45.828 45.100 0.014 0.000 0.784 428 G HN 0.990 nan 8.290 nan 0.000 0.542 429 G N -1.583 107.294 108.800 0.128 0.000 2.332 429 G HA2 0.554 4.620 3.960 0.176 0.000 0.265 429 G HA3 0.554 4.620 3.960 0.176 0.000 0.265 429 G C -1.309 173.626 174.900 0.059 0.000 1.329 429 G CA -0.118 45.053 45.100 0.119 0.000 0.949 429 G HN 1.066 nan 8.290 nan 0.000 0.476 430 A N -0.404 122.459 122.820 0.071 0.000 2.374 430 A HA 0.873 5.299 4.320 0.176 0.000 0.317 430 A C -0.196 177.476 177.584 0.147 0.000 1.094 430 A CA -0.375 51.739 52.037 0.129 0.000 0.765 430 A CB 1.853 20.955 19.000 0.169 0.000 1.268 430 A HN 1.601 nan 8.150 nan 0.000 0.438 431 M N 2.309 122.022 119.600 0.189 0.000 2.535 431 M HA 0.788 5.374 4.480 0.176 0.000 0.314 431 M C -2.084 174.369 176.300 0.255 0.000 1.153 431 M CA -0.902 54.508 55.300 0.183 0.000 0.924 431 M CB 1.524 34.276 32.600 0.254 0.000 1.710 431 M HN 0.835 nan 8.290 nan 0.000 0.451 432 F N 2.047 122.048 119.950 0.085 0.000 2.601 432 F HA 0.717 5.349 4.527 0.175 0.000 0.309 432 F C -2.012 173.831 175.800 0.072 0.000 1.089 432 F CA -1.148 56.754 58.000 -0.163 0.000 0.940 432 F CB 1.171 39.559 39.000 -1.020 0.000 1.273 432 F HN 0.681 nan 8.300 nan 0.000 0.450 433 W N 4.758 126.090 121.300 0.055 0.000 2.362 433 W HA 0.607 5.372 4.660 0.176 0.000 0.316 433 W C -1.727 174.889 176.519 0.161 0.000 1.024 433 W CA -0.557 56.810 57.345 0.036 0.000 1.270 433 W CB 1.851 31.217 29.460 -0.157 0.000 1.273 433 W HN 0.916 nan 8.180 nan 0.000 0.424 434 E N 2.476 122.627 120.200 -0.082 0.000 2.445 434 E HA 0.305 4.761 4.350 0.176 0.000 0.279 434 E C 0.111 176.742 176.600 0.051 0.000 1.018 434 E CA -0.838 55.373 56.400 -0.316 0.000 0.816 434 E CB 1.534 30.415 29.700 -1.366 0.000 1.356 434 E HN 0.241 nan 8.360 nan 0.000 0.462 435 L N 0.493 121.766 121.223 0.084 0.000 2.043 435 L HA -0.214 4.232 4.340 0.176 0.000 0.212 435 L C 2.266 178.933 176.870 -0.338 0.000 1.075 435 L CA 2.231 57.174 54.840 0.171 0.000 0.752 435 L CB -0.468 41.768 42.059 0.296 0.000 0.891 435 L HN 0.796 nan 8.230 nan 0.000 0.432 436 S N -0.646 114.656 115.700 -0.664 0.000 2.447 436 S HA -0.072 4.504 4.470 0.176 0.000 0.233 436 S C 1.913 176.308 174.600 -0.342 0.000 1.006 436 S CA 0.769 58.362 58.200 -1.012 0.000 0.957 436 S CB -0.532 62.231 63.200 -0.728 0.000 0.773 436 S HN 0.425 nan 8.310 nan 0.000 0.507 437 G N 0.503 109.284 108.800 -0.031 0.000 2.650 437 G HA2 0.033 4.099 3.960 0.176 0.000 0.214 437 G HA3 0.033 4.099 3.960 0.176 0.000 0.214 437 G C 0.609 175.740 174.900 0.386 0.000 1.136 437 G CA 0.575 45.866 45.100 0.319 0.000 0.789 437 G HN 0.605 nan 8.290 nan 0.000 0.536 438 D N -0.771 119.737 120.400 0.180 0.000 2.788 438 D HA 0.181 4.927 4.640 0.176 0.000 0.289 438 D C 1.947 178.269 176.300 0.037 0.000 1.340 438 D CA -0.464 53.603 54.000 0.112 0.000 0.831 438 D CB -0.023 40.703 40.800 -0.122 0.000 1.103 438 D HN 0.077 nan 8.370 nan 0.000 0.476 439 R N -0.286 120.188 120.500 -0.044 0.000 2.170 439 R HA -0.077 4.369 4.340 0.176 0.000 0.242 439 R C 1.208 177.530 176.300 0.036 0.000 1.145 439 R CA 0.917 56.986 56.100 -0.053 0.000 0.984 439 R CB -0.156 30.026 30.300 -0.196 0.000 0.869 439 R HN 0.231 nan 8.270 nan 0.000 0.455 440 N N 1.041 119.777 118.700 0.060 0.000 2.550 440 N HA -0.085 4.761 4.740 0.176 0.000 0.186 440 N C 0.065 175.605 175.510 0.049 0.000 1.110 440 N CA 0.658 53.745 53.050 0.062 0.000 0.912 440 N CB 0.159 38.689 38.487 0.071 0.000 0.968 440 N HN 0.201 nan 8.380 nan 0.000 0.448 441 K N -1.727 118.695 120.400 0.036 0.000 3.341 441 K HA -0.183 4.243 4.320 0.176 0.000 0.305 441 K C 0.748 177.324 176.600 -0.040 0.000 1.270 441 K CA 0.968 57.255 56.287 0.001 0.000 0.897 441 K CB -1.900 30.619 32.500 0.032 0.000 1.264 441 K HN 0.164 nan 8.250 nan 0.000 0.468 442 T N 1.064 115.612 114.554 -0.011 0.000 2.708 442 T HA -0.117 4.338 4.350 0.176 0.000 0.266 442 T C 1.772 176.376 174.700 -0.161 0.000 1.037 442 T CA 1.531 63.627 62.100 -0.006 0.000 1.146 442 T CB -0.023 68.955 68.868 0.184 0.000 0.865 442 T HN 0.261 nan 8.240 nan 0.000 0.435 443 L N 0.446 121.425 121.223 -0.406 0.000 2.131 443 L HA -0.024 4.422 4.340 0.176 0.000 0.206 443 L C 2.861 179.459 176.870 -0.454 0.000 1.087 443 L CA 1.043 55.477 54.840 -0.678 0.000 0.767 443 L CB -0.628 40.523 42.059 -1.514 0.000 0.917 443 L HN 0.273 nan 8.230 nan 0.000 0.441 444 Q N 0.185 119.756 119.800 -0.381 0.000 2.096 444 Q HA -0.204 4.242 4.340 0.176 0.000 0.204 444 Q C 2.003 177.981 176.000 -0.037 0.000 0.982 444 Q CA 1.594 57.326 55.803 -0.118 0.000 0.850 444 Q CB -0.113 28.607 28.738 -0.030 0.000 0.901 444 Q HN 0.469 nan 8.270 nan 0.000 0.422 445 N N 0.461 119.128 118.700 -0.055 0.000 2.166 445 N HA -0.147 4.699 4.740 0.176 0.000 0.186 445 N C 1.508 177.001 175.510 -0.028 0.000 1.019 445 N CA 1.045 54.082 53.050 -0.022 0.000 0.856 445 N CB -0.120 38.355 38.487 -0.019 0.000 0.993 445 N HN 0.052 nan 8.380 nan 0.000 0.426 446 K N 1.336 121.699 120.400 -0.061 0.000 2.025 446 K HA 0.076 4.502 4.320 0.176 0.000 0.207 446 K C 1.959 178.543 176.600 -0.026 0.000 1.049 446 K CA 0.797 57.051 56.287 -0.055 0.000 0.933 446 K CB -0.476 31.971 32.500 -0.089 0.000 0.714 446 K HN 0.099 nan 8.250 nan 0.000 0.438 447 L N 0.365 121.588 121.223 0.000 0.000 2.012 447 L HA -0.195 4.251 4.340 0.176 0.000 0.210 447 L C 2.387 179.279 176.870 0.035 0.000 1.073 447 L CA 1.626 56.492 54.840 0.043 0.000 0.748 447 L CB -0.483 41.653 42.059 0.128 0.000 0.891 447 L HN 0.169 nan 8.230 nan 0.000 0.431 448 K N 0.396 120.823 120.400 0.046 0.000 2.217 448 K HA -0.043 4.383 4.320 0.176 0.000 0.202 448 K C 1.917 178.533 176.600 0.027 0.000 1.051 448 K CA 1.185 57.502 56.287 0.050 0.000 0.952 448 K CB -0.099 32.436 32.500 0.059 0.000 0.736 448 K HN 0.226 nan 8.250 nan 0.000 0.453 449 A N 0.537 123.362 122.820 0.008 0.000 1.929 449 A HA -0.082 4.344 4.320 0.176 0.000 0.216 449 A C 1.384 178.962 177.584 -0.011 0.000 1.176 449 A CA 1.756 53.792 52.037 -0.002 0.000 0.628 449 A CB -0.318 18.673 19.000 -0.014 0.000 0.816 449 A HN 0.340 nan 8.150 nan 0.000 0.444 450 D N -0.900 119.484 120.400 -0.027 0.000 2.271 450 D HA 0.212 4.958 4.640 0.176 0.000 0.206 450 D C 0.789 177.038 176.300 -0.086 0.000 0.967 450 D CA 0.442 54.410 54.000 -0.054 0.000 0.867 450 D CB 0.161 40.919 40.800 -0.070 0.000 0.960 450 D HN 0.372 nan 8.370 nan 0.000 0.509 451 L N 0.000 121.175 121.223 -0.080 0.000 2.949 451 L HA 0.000 4.446 4.340 0.176 0.000 0.249 451 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 451 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502