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 2ant_1_L DATA FIRST_RESID 7 DATA SEQUENCE IcTAKXXDIP MNPMcIYRSX XXXXXXXXXX XXXXXXATNR RVWELSKANS DATA SEQUENCE RFATTFYQHL ADSKNDNDNI FLSPLSISTA FAMTKLGAcN DTLQQLMEVF DATA SEQUENCE KFDTISEKTS DQIHFFFAKL NcRLYRKANK SSKLVSANRL FGDKSLTFNE DATA SEQUENCE TYQDISELVY GAKLQPLDFK ENAEQSRAAI NKWVSNKTEG RITDVIPSEA DATA SEQUENCE INELTVLVLV NTIYFKGLWK SKFSPENTRK ELFYKADGES cSASMMYQEG DATA SEQUENCE KFRYRRVAEG TQVLELPFKG DDITMVLILP KPEKSLAKVE KELTPEVLQE DATA SEQUENCE WLDELEEMML VVHMPRFRIE DGFSLKEQLQ DMGLVDLFSP EKSKLPGIVA DATA SEQUENCE EGRDDLYVSD AFHKAFLEVN EEGSEAAAST AVVIAGRSLX XXXXXXXXNR DATA SEQUENCE PFLVFIREVP LNTIIFMGRV ANPcVK 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.086 176.117 -0.052 0.000 1.063 7 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 7 I CB 0.000 38.017 38.000 0.028 0.000 1.214 8 c N 2.842 121.391 118.600 -0.085 0.000 2.421 8 c HA 0.040 4.608 4.570 -0.003 0.000 0.401 8 c C 1.526 175.613 174.090 -0.005 0.000 1.493 8 c CA 0.922 57.217 56.329 -0.057 0.000 1.416 8 c CB -1.838 40.651 42.510 -0.035 0.000 2.451 8 c HN 0.543 nan 8.230 nan 0.000 0.624 9 T N 3.642 118.209 114.554 0.021 0.000 2.492 9 T HA 0.093 4.441 4.350 -0.003 0.000 0.208 9 T C 1.029 175.749 174.700 0.033 0.000 1.111 9 T CA 1.166 63.296 62.100 0.050 0.000 3.905 9 T CB -0.311 68.600 68.868 0.070 0.000 0.581 9 T HN 1.013 nan 8.240 nan 0.000 0.206 10 A N 1.449 124.286 122.820 0.029 0.000 2.011 10 A HA 0.497 4.815 4.320 -0.003 0.000 0.170 10 A C 0.493 178.088 177.584 0.018 0.000 1.938 10 A CA -0.092 51.957 52.037 0.020 0.000 1.498 10 A CB 0.846 19.854 19.000 0.012 0.000 1.619 10 A HN 0.474 nan 8.150 nan 0.000 0.343 15 I N 2.201 122.635 120.570 -0.226 0.000 2.145 15 I HA -0.028 4.139 4.170 -0.003 0.000 0.244 15 I C -1.272 174.795 176.117 -0.083 0.000 1.075 15 I CA 1.109 62.344 61.300 -0.109 0.000 1.332 15 I CB -2.211 35.762 38.000 -0.045 0.000 1.033 15 I HN 0.322 nan 8.210 nan 0.000 0.410 16 P HA 0.074 nan 4.420 nan 0.000 0.268 16 P C -0.494 176.786 177.300 -0.034 0.000 1.208 16 P CA 0.150 63.243 63.100 -0.012 0.000 0.777 16 P CB 0.233 31.968 31.700 0.058 0.000 0.875 17 M N 1.565 121.153 119.600 -0.020 0.000 2.368 17 M HA 0.484 4.962 4.480 -0.003 0.000 0.311 17 M C -0.024 176.263 176.300 -0.021 0.000 1.168 17 M CA 0.001 55.287 55.300 -0.025 0.000 1.044 17 M CB 0.214 32.802 32.600 -0.020 0.000 1.506 17 M HN 0.376 nan 8.290 nan 0.000 0.475 18 N N -1.034 117.651 118.700 -0.025 0.000 3.186 18 N HA 0.721 5.459 4.740 -0.003 0.000 0.230 18 N C -3.313 172.183 175.510 -0.024 0.000 1.062 18 N CA -0.974 52.057 53.050 -0.031 0.000 1.084 18 N CB 0.900 39.360 38.487 -0.045 0.000 1.662 18 N HN 0.459 nan 8.380 nan 0.000 0.627 19 P HA 0.667 nan 4.420 nan 0.000 0.323 19 P C -1.291 176.012 177.300 0.006 0.000 1.596 19 P CA -0.395 62.702 63.100 -0.004 0.000 1.278 19 P CB 1.987 33.687 31.700 -0.001 0.000 1.544 20 M N 0.382 119.989 119.600 0.012 0.000 3.502 20 M HA 0.138 4.616 4.480 -0.003 0.000 0.379 20 M C -1.235 175.084 176.300 0.031 0.000 1.462 20 M CA -0.525 54.787 55.300 0.020 0.000 0.916 20 M CB 0.728 33.343 32.600 0.023 0.000 2.375 20 M HN 0.457 nan 8.290 nan 0.000 0.532 21 c N 2.176 120.800 118.600 0.039 0.000 2.633 21 c HA 0.508 5.076 4.570 -0.003 0.000 0.415 21 c C 0.380 174.522 174.090 0.088 0.000 1.393 21 c CA -0.668 55.696 56.329 0.058 0.000 1.700 21 c CB -2.169 40.374 42.510 0.055 0.000 2.541 21 c HN 0.439 nan 8.230 nan 0.000 0.603 22 I N 3.271 123.897 120.570 0.094 0.000 2.406 22 I HA 0.345 4.513 4.170 -0.003 0.000 0.290 22 I C -0.177 176.040 176.117 0.167 0.000 0.999 22 I CA -0.201 61.169 61.300 0.116 0.000 1.124 22 I CB 0.716 38.757 38.000 0.068 0.000 1.289 22 I HN 0.722 nan 8.210 nan 0.000 0.441 23 Y N 6.903 127.239 120.300 0.059 0.000 2.387 23 Y HA 0.713 5.261 4.550 -0.004 0.000 0.330 23 Y C -0.581 175.355 175.900 0.060 0.000 1.133 23 Y CA -0.845 57.291 58.100 0.060 0.000 1.152 23 Y CB 1.023 39.528 38.460 0.074 0.000 1.215 23 Y HN 0.463 nan 8.280 nan 0.000 0.466 24 R N 3.671 123.737 120.500 -0.724 0.000 2.534 24 R HA 0.549 4.886 4.340 -0.003 0.000 0.301 24 R C -0.768 174.952 176.300 -0.967 0.000 0.961 24 R CA -0.843 54.875 56.100 -0.636 0.000 0.871 24 R CB 1.848 31.995 30.300 -0.253 0.000 1.170 24 R HN 0.845 nan 8.270 nan 0.000 0.446 44 T N 1.577 116.129 114.554 -0.003 0.000 3.264 44 T HA 0.067 4.415 4.350 -0.003 0.000 0.257 44 T C 1.331 175.995 174.700 -0.060 0.000 0.976 44 T CA 0.276 62.363 62.100 -0.022 0.000 0.908 44 T CB -0.470 68.397 68.868 -0.002 0.000 1.082 44 T HN 0.651 nan 8.240 nan 0.000 0.567 45 N N 2.634 121.313 118.700 -0.034 0.000 2.453 45 N HA -0.124 4.614 4.740 -0.003 0.000 0.183 45 N C 1.871 177.381 175.510 0.000 0.000 1.041 45 N CA 0.657 53.690 53.050 -0.029 0.000 0.900 45 N CB -0.025 38.455 38.487 -0.013 0.000 0.961 45 N HN 0.552 nan 8.380 nan 0.000 0.443 46 R N 0.098 120.606 120.500 0.013 0.000 2.249 46 R HA -0.005 4.333 4.340 -0.003 0.000 0.230 46 R C 1.513 177.853 176.300 0.066 0.000 1.121 46 R CA 0.967 57.154 56.100 0.145 0.000 0.997 46 R CB -0.023 30.348 30.300 0.119 0.000 0.867 46 R HN 0.014 nan 8.270 nan 0.000 0.465 47 R N 0.386 120.766 120.500 -0.200 0.000 2.100 47 R HA 0.078 4.416 4.340 -0.003 0.000 0.220 47 R C 2.219 178.236 176.300 -0.472 0.000 1.091 47 R CA 1.080 56.849 56.100 -0.552 0.000 0.986 47 R CB -0.584 28.890 30.300 -1.378 0.000 0.888 47 R HN 0.187 nan 8.270 nan 0.000 0.444 48 V N -0.337 119.400 119.914 -0.296 0.000 2.453 48 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 48 V C 1.978 178.057 176.094 -0.025 0.000 1.048 48 V CA 1.346 63.570 62.300 -0.128 0.000 1.049 48 V CB -0.522 31.268 31.823 -0.055 0.000 0.672 48 V HN 0.366 nan 8.190 nan 0.000 0.457 49 W N 1.314 122.534 121.300 -0.134 0.000 2.436 49 W HA -0.078 4.579 4.660 -0.004 0.000 0.284 49 W C 2.182 178.657 176.519 -0.074 0.000 1.225 49 W CA 1.561 58.853 57.345 -0.088 0.000 1.271 49 W CB 0.001 29.417 29.460 -0.074 0.000 1.114 49 W HN 0.261 nan 8.180 nan 0.000 0.559 50 E N 0.193 120.277 120.200 -0.193 0.000 2.015 50 E HA -0.256 4.092 4.350 -0.003 0.000 0.191 50 E C 2.138 178.592 176.600 -0.243 0.000 0.991 50 E CA 1.789 57.991 56.400 -0.330 0.000 0.802 50 E CB -0.710 28.901 29.700 -0.149 0.000 0.759 50 E HN 0.199 nan 8.360 nan 0.000 0.447 51 L N 1.046 122.185 121.223 -0.139 0.000 2.051 51 L HA -0.268 4.070 4.340 -0.003 0.000 0.214 51 L C 2.275 179.060 176.870 -0.141 0.000 1.076 51 L CA 2.517 57.298 54.840 -0.098 0.000 0.758 51 L CB -0.932 41.048 42.059 -0.132 0.000 0.890 51 L HN 0.200 nan 8.230 nan 0.000 0.433 52 S N -0.993 114.606 115.700 -0.169 0.000 2.383 52 S HA -0.259 4.209 4.470 -0.003 0.000 0.229 52 S C 1.967 176.477 174.600 -0.150 0.000 1.030 52 S CA 1.469 59.587 58.200 -0.137 0.000 1.002 52 S CB -0.634 62.514 63.200 -0.087 0.000 0.829 52 S HN 0.637 nan 8.310 nan 0.000 0.467 53 K N 1.706 121.941 120.400 -0.276 0.000 2.025 53 K HA 0.132 4.450 4.320 -0.003 0.000 0.207 53 K C 2.680 179.205 176.600 -0.126 0.000 1.049 53 K CA 1.081 57.207 56.287 -0.269 0.000 0.933 53 K CB -0.633 31.581 32.500 -0.477 0.000 0.714 53 K HN 0.476 nan 8.250 nan 0.000 0.438 54 A N 2.469 125.238 122.820 -0.085 0.000 1.865 54 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 54 A C 1.894 179.522 177.584 0.074 0.000 1.191 54 A CA 1.898 53.944 52.037 0.016 0.000 0.623 54 A CB -0.690 18.373 19.000 0.106 0.000 0.826 54 A HN 0.239 nan 8.150 nan 0.000 0.444 55 N N 0.366 119.116 118.700 0.084 0.000 2.060 55 N HA -0.132 4.606 4.740 -0.003 0.000 0.195 55 N C 1.974 177.589 175.510 0.175 0.000 1.028 55 N CA 1.818 54.961 53.050 0.154 0.000 0.861 55 N CB -0.577 37.958 38.487 0.080 0.000 1.029 55 N HN 0.475 nan 8.380 nan 0.000 0.428 56 S N 0.675 116.421 115.700 0.077 0.000 2.383 56 S HA 0.007 4.475 4.470 -0.003 0.000 0.227 56 S C 1.871 176.502 174.600 0.053 0.000 1.026 56 S CA 0.670 58.904 58.200 0.057 0.000 0.981 56 S CB 0.047 63.244 63.200 -0.005 0.000 0.818 56 S HN 0.369 nan 8.310 nan 0.000 0.472 57 R N 0.120 120.642 120.500 0.038 0.000 2.081 57 R HA -0.036 4.301 4.340 -0.003 0.000 0.235 57 R C 2.063 178.393 176.300 0.051 0.000 1.131 57 R CA 1.433 57.548 56.100 0.024 0.000 0.960 57 R CB -0.464 29.838 30.300 0.004 0.000 0.856 57 R HN 0.462 nan 8.270 nan 0.000 0.436 58 F N 1.555 121.484 119.950 -0.036 0.000 2.234 58 F HA -0.040 4.485 4.527 -0.003 0.000 0.299 58 F C 2.188 178.006 175.800 0.029 0.000 1.087 58 F CA 0.978 58.935 58.000 -0.073 0.000 1.340 58 F CB -0.182 38.728 39.000 -0.149 0.000 1.031 58 F HN -0.044 nan 8.300 nan 0.000 0.500 59 A N 0.213 123.045 122.820 0.019 0.000 1.855 59 A HA -0.184 4.133 4.320 -0.003 0.000 0.215 59 A C 2.320 179.935 177.584 0.052 0.000 1.191 59 A CA 2.540 54.589 52.037 0.021 0.000 0.613 59 A CB -1.659 17.431 19.000 0.149 0.000 0.829 59 A HN 0.517 nan 8.150 nan 0.000 0.442 60 T N -2.756 111.839 114.554 0.068 0.000 2.746 60 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 60 T C 1.778 176.519 174.700 0.069 0.000 1.039 60 T CA 2.236 64.400 62.100 0.107 0.000 1.142 60 T CB -1.167 67.737 68.868 0.059 0.000 0.866 60 T HN 0.343 nan 8.240 nan 0.000 0.444 61 T N 0.966 115.506 114.554 -0.023 0.000 2.821 61 T HA 0.088 4.436 4.350 -0.003 0.000 0.267 61 T C 1.353 176.022 174.700 -0.052 0.000 1.046 61 T CA 1.020 63.100 62.100 -0.034 0.000 1.139 61 T CB -0.566 68.267 68.868 -0.058 0.000 0.871 61 T HN 0.411 nan 8.240 nan 0.000 0.454 62 F N 0.876 120.582 119.950 -0.408 0.000 2.084 62 F HA -0.064 4.461 4.527 -0.004 0.000 0.296 62 F C 2.209 177.899 175.800 -0.183 0.000 1.111 62 F CA 0.861 58.577 58.000 -0.473 0.000 1.224 62 F CB -0.486 37.972 39.000 -0.905 0.000 0.991 62 F HN 0.119 nan 8.300 nan 0.000 0.471 63 Y N 1.400 121.668 120.300 -0.054 0.000 2.193 63 Y HA -0.336 4.212 4.550 -0.004 0.000 0.285 63 Y C 2.373 178.188 175.900 -0.142 0.000 1.166 63 Y CA 2.274 60.333 58.100 -0.067 0.000 1.181 63 Y CB -0.742 37.720 38.460 0.004 0.000 0.976 63 Y HN 0.259 nan 8.280 nan 0.000 0.520 64 Q N -1.101 118.587 119.800 -0.188 0.000 1.967 64 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 64 Q C 2.034 177.789 176.000 -0.409 0.000 0.985 64 Q CA 2.058 57.682 55.803 -0.298 0.000 0.839 64 Q CB -0.456 28.174 28.738 -0.180 0.000 0.906 64 Q HN 0.617 nan 8.270 nan 0.000 0.423 65 H N 0.149 118.973 119.070 -0.410 0.000 2.265 65 H HA -0.210 4.344 4.556 -0.003 0.000 0.293 65 H C 1.886 176.914 175.328 -0.500 0.000 1.089 65 H CA 1.749 57.538 56.048 -0.431 0.000 1.244 65 H CB -0.375 29.091 29.762 -0.493 0.000 1.355 65 H HN 0.103 nan 8.280 nan 0.000 0.485 66 L N 0.479 121.376 121.223 -0.543 0.000 1.978 66 L HA -0.277 4.061 4.340 -0.003 0.000 0.218 66 L C 2.466 179.048 176.870 -0.480 0.000 1.075 66 L CA 2.116 56.605 54.840 -0.585 0.000 0.767 66 L CB -1.223 40.452 42.059 -0.640 0.000 0.890 66 L HN 0.354 nan 8.230 nan 0.000 0.434 67 A N -0.853 121.611 122.820 -0.594 0.000 1.859 67 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 67 A C 1.981 179.368 177.584 -0.329 0.000 1.198 67 A CA 2.118 53.840 52.037 -0.524 0.000 0.629 67 A CB -1.157 17.419 19.000 -0.707 0.000 0.830 67 A HN 0.594 nan 8.150 nan 0.000 0.446 68 D N -0.226 119.983 120.400 -0.319 0.000 2.271 68 D HA -0.080 4.558 4.640 -0.003 0.000 0.207 68 D C 1.878 178.061 176.300 -0.194 0.000 0.983 68 D CA 1.483 55.340 54.000 -0.238 0.000 0.878 68 D CB -0.212 40.427 40.800 -0.268 0.000 0.920 68 D HN 0.408 nan 8.370 nan 0.000 0.479 69 S N -0.581 114.989 115.700 -0.216 0.000 2.503 69 S HA 0.033 4.500 4.470 -0.003 0.000 0.215 69 S C 0.856 175.370 174.600 -0.144 0.000 1.003 69 S CA 0.111 58.208 58.200 -0.171 0.000 0.910 69 S CB 0.817 63.903 63.200 -0.190 0.000 0.790 69 S HN 0.078 nan 8.310 nan 0.000 0.514 70 K N 2.121 122.423 120.400 -0.162 0.000 2.211 70 K HA 0.276 4.594 4.320 -0.003 0.000 0.237 70 K C -0.276 176.273 176.600 -0.084 0.000 1.002 70 K CA -0.719 55.498 56.287 -0.116 0.000 0.885 70 K CB 0.231 32.656 32.500 -0.126 0.000 1.136 70 K HN 0.033 nan 8.250 nan 0.000 0.448 71 N N 1.887 120.558 118.700 -0.048 0.000 2.470 71 N HA -0.061 4.677 4.740 -0.003 0.000 0.268 71 N C 0.056 175.554 175.510 -0.019 0.000 1.136 71 N CA 0.107 53.141 53.050 -0.028 0.000 0.961 71 N CB 0.771 39.254 38.487 -0.007 0.000 1.067 71 N HN 0.302 nan 8.380 nan 0.000 0.468 72 D N 2.597 122.986 120.400 -0.018 0.000 2.191 72 D HA -0.193 4.445 4.640 -0.003 0.000 0.195 72 D C 0.459 176.775 176.300 0.027 0.000 1.003 72 D CA 1.476 55.475 54.000 -0.002 0.000 0.867 72 D CB 0.114 40.914 40.800 0.001 0.000 0.926 72 D HN 0.570 nan 8.370 nan 0.000 0.450 73 N N 0.762 119.480 118.700 0.031 0.000 2.362 73 N HA -0.005 4.733 4.740 -0.003 0.000 0.204 73 N C -0.427 175.117 175.510 0.056 0.000 1.166 73 N CA 0.090 53.172 53.050 0.053 0.000 0.831 73 N CB 0.224 38.746 38.487 0.057 0.000 1.008 73 N HN 0.226 nan 8.380 nan 0.000 0.472 74 D N -0.554 119.870 120.400 0.040 0.000 2.277 74 D HA 0.215 4.853 4.640 -0.003 0.000 0.250 74 D C -0.265 176.068 176.300 0.053 0.000 1.032 74 D CA -0.480 53.544 54.000 0.040 0.000 0.947 74 D CB 0.737 41.550 40.800 0.023 0.000 1.159 74 D HN -0.145 nan 8.370 nan 0.000 0.460 75 N N 1.116 119.853 118.700 0.063 0.000 2.525 75 N HA 0.356 5.094 4.740 -0.003 0.000 0.271 75 N C -0.622 174.962 175.510 0.125 0.000 1.194 75 N CA 0.072 53.175 53.050 0.088 0.000 0.964 75 N CB 0.749 39.285 38.487 0.083 0.000 1.126 75 N HN 0.360 nan 8.380 nan 0.000 0.452 76 I N 1.504 122.181 120.570 0.179 0.000 2.619 76 I HA 0.432 4.600 4.170 -0.003 0.000 0.292 76 I C -1.334 175.014 176.117 0.385 0.000 1.100 76 I CA -0.746 60.697 61.300 0.237 0.000 1.043 76 I CB 1.997 40.138 38.000 0.235 0.000 1.239 76 I HN 0.288 nan 8.210 nan 0.000 0.420 77 F N 7.994 128.089 119.950 0.242 0.000 2.670 77 F HA 0.598 5.123 4.527 -0.004 0.000 0.332 77 F C -1.782 174.269 175.800 0.418 0.000 1.179 77 F CA -0.723 57.437 58.000 0.267 0.000 1.076 77 F CB 1.327 40.456 39.000 0.214 0.000 1.322 77 F HN 0.228 nan 8.300 nan 0.000 0.515 78 L N 2.517 123.556 121.223 -0.307 0.000 2.600 78 L HA 0.700 5.038 4.340 -0.003 0.000 0.257 78 L C -1.510 175.252 176.870 -0.179 0.000 1.048 78 L CA -0.735 54.063 54.840 -0.070 0.000 0.869 78 L CB 1.159 43.236 42.059 0.030 0.000 1.482 78 L HN 0.529 nan 8.230 nan 0.000 0.408 79 S N 1.735 117.481 115.700 0.076 0.000 2.516 79 S HA 0.568 5.036 4.470 -0.003 0.000 0.268 79 S C -1.816 172.801 174.600 0.028 0.000 1.251 79 S CA -1.195 56.995 58.200 -0.016 0.000 1.153 79 S CB 0.584 63.704 63.200 -0.134 0.000 1.009 79 S HN 0.633 nan 8.310 nan 0.000 0.479 80 P HA -0.125 nan 4.420 nan 0.000 0.218 80 P C 1.580 179.008 177.300 0.212 0.000 1.148 80 P CA 0.479 63.644 63.100 0.107 0.000 0.822 80 P CB 0.079 31.871 31.700 0.152 0.000 0.784 81 L N 0.113 121.426 121.223 0.150 0.000 2.042 81 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 81 L C 2.634 179.643 176.870 0.231 0.000 1.076 81 L CA 2.135 57.098 54.840 0.205 0.000 0.749 81 L CB -1.653 40.482 42.059 0.125 0.000 0.893 81 L HN -0.062 nan 8.230 nan 0.000 0.432 82 S N -0.725 115.078 115.700 0.172 0.000 2.370 82 S HA -0.175 4.293 4.470 -0.003 0.000 0.226 82 S C 2.041 176.766 174.600 0.208 0.000 1.033 82 S CA 1.673 59.982 58.200 0.181 0.000 1.011 82 S CB -0.438 62.893 63.200 0.218 0.000 0.852 82 S HN 0.502 nan 8.310 nan 0.000 0.457 83 I N 0.646 121.371 120.570 0.258 0.000 2.226 83 I HA -0.141 4.027 4.170 -0.003 0.000 0.245 83 I C 2.737 179.014 176.117 0.268 0.000 1.100 83 I CA 1.088 62.569 61.300 0.301 0.000 1.374 83 I CB -0.704 37.411 38.000 0.192 0.000 1.057 83 I HN 0.288 nan 8.210 nan 0.000 0.413 84 S N 0.465 116.312 115.700 0.246 0.000 2.359 84 S HA -0.208 4.259 4.470 -0.003 0.000 0.222 84 S C 2.081 176.758 174.600 0.128 0.000 1.038 84 S CA 2.345 60.700 58.200 0.258 0.000 1.051 84 S CB -0.358 63.168 63.200 0.544 0.000 0.944 84 S HN 0.493 nan 8.310 nan 0.000 0.433 85 T N 2.392 116.950 114.554 0.006 0.000 2.622 85 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 85 T C 2.051 176.501 174.700 -0.416 0.000 1.047 85 T CA 1.454 63.292 62.100 -0.437 0.000 1.159 85 T CB -0.868 67.839 68.868 -0.269 0.000 0.863 85 T HN 0.477 nan 8.240 nan 0.000 0.422 86 A N 0.704 123.389 122.820 -0.225 0.000 1.948 86 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 86 A C 2.015 179.310 177.584 -0.482 0.000 1.177 86 A CA 1.530 53.391 52.037 -0.295 0.000 0.636 86 A CB -1.054 17.856 19.000 -0.150 0.000 0.815 86 A HN 0.493 nan 8.150 nan 0.000 0.449 87 F N -0.587 119.115 119.950 -0.414 0.000 2.416 87 F HA 0.131 4.656 4.527 -0.003 0.000 0.296 87 F C 2.610 178.153 175.800 -0.430 0.000 1.099 87 F CA 0.712 58.372 58.000 -0.567 0.000 1.427 87 F CB -0.115 38.148 39.000 -1.229 0.000 1.079 87 F HN 0.255 nan 8.300 nan 0.000 0.536 88 A N -0.133 122.528 122.820 -0.266 0.000 1.929 88 A HA -0.120 4.197 4.320 -0.003 0.000 0.216 88 A C 2.169 179.552 177.584 -0.334 0.000 1.176 88 A CA 1.178 53.073 52.037 -0.236 0.000 0.628 88 A CB -0.583 18.248 19.000 -0.281 0.000 0.816 88 A HN 0.294 nan 8.150 nan 0.000 0.444 89 M N -0.475 118.736 119.600 -0.649 0.000 2.117 89 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 89 M C 2.139 178.266 176.300 -0.289 0.000 1.065 89 M CA 1.955 56.856 55.300 -0.665 0.000 1.114 89 M CB -0.966 31.208 32.600 -0.710 0.000 1.361 89 M HN 0.398 nan 8.290 nan 0.000 0.408 90 T N 0.402 114.776 114.554 -0.301 0.000 2.788 90 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 90 T C 1.780 176.436 174.700 -0.073 0.000 1.044 90 T CA 1.205 63.172 62.100 -0.221 0.000 1.139 90 T CB -0.271 68.354 68.868 -0.404 0.000 0.867 90 T HN 0.368 nan 8.240 nan 0.000 0.454 91 K N 0.479 120.872 120.400 -0.012 0.000 2.211 91 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 91 K C 1.960 178.657 176.600 0.162 0.000 1.047 91 K CA 0.669 57.025 56.287 0.116 0.000 0.935 91 K CB -0.244 32.365 32.500 0.181 0.000 0.728 91 K HN 0.140 nan 8.250 nan 0.000 0.452 92 L N 0.003 121.308 121.223 0.137 0.000 2.197 92 L HA -0.153 4.185 4.340 -0.003 0.000 0.215 92 L C 1.938 178.866 176.870 0.096 0.000 1.095 92 L CA 2.062 56.922 54.840 0.033 0.000 0.764 92 L CB -0.960 41.102 42.059 0.005 0.000 0.897 92 L HN 0.346 nan 8.230 nan 0.000 0.436 93 G N -2.486 106.355 108.800 0.068 0.000 3.519 93 G HA2 0.416 4.374 3.960 -0.003 0.000 0.269 93 G HA3 0.416 4.374 3.960 -0.003 0.000 0.269 93 G C 0.435 175.311 174.900 -0.039 0.000 1.028 93 G CA 0.422 45.502 45.100 -0.033 0.000 0.809 93 G HN 0.426 nan 8.290 nan 0.000 0.521 94 A N -0.525 122.298 122.820 0.005 0.000 2.351 94 A HA 0.624 4.942 4.320 -0.003 0.000 0.257 94 A C -0.156 177.438 177.584 0.017 0.000 1.087 94 A CA -0.173 51.867 52.037 0.005 0.000 0.798 94 A CB 0.726 19.741 19.000 0.025 0.000 1.033 94 A HN 0.308 nan 8.150 nan 0.000 0.488 95 c N 0.709 119.311 118.600 0.003 0.000 2.913 95 c HA 0.445 5.013 4.570 -0.003 0.000 0.322 95 c C 0.263 174.353 174.090 -0.001 0.000 1.292 95 c CA -0.857 55.477 56.329 0.009 0.000 1.649 95 c CB 1.230 43.741 42.510 0.001 0.000 2.139 95 c HN 1.035 nan 8.230 nan 0.000 0.475 96 N N 2.422 121.125 118.700 0.006 0.000 1.754 96 N HA -0.180 4.558 4.740 -0.003 0.000 0.295 96 N C -0.390 175.096 175.510 -0.039 0.000 1.315 96 N CA 1.239 54.284 53.050 -0.008 0.000 0.950 96 N CB -0.254 38.242 38.487 0.015 0.000 1.311 96 N HN 0.775 nan 8.380 nan 0.000 0.479 97 D N -0.784 119.558 120.400 -0.096 0.000 1.959 97 D HA -0.145 4.493 4.640 -0.003 0.000 0.238 97 D C 1.004 177.262 176.300 -0.069 0.000 1.038 97 D CA 1.952 55.892 54.000 -0.099 0.000 1.454 97 D CB -1.268 39.501 40.800 -0.053 0.000 1.425 97 D HN 0.529 nan 8.370 nan 0.000 0.702 98 T N 0.205 114.738 114.554 -0.036 0.000 2.777 98 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 98 T C 1.758 176.457 174.700 -0.003 0.000 1.040 98 T CA 1.435 63.528 62.100 -0.012 0.000 1.141 98 T CB -0.155 68.707 68.868 -0.011 0.000 0.868 98 T HN 0.156 nan 8.240 nan 0.000 0.444 99 L N 1.463 122.677 121.223 -0.016 0.000 2.027 99 L HA 0.012 4.350 4.340 -0.003 0.000 0.206 99 L C 2.481 179.329 176.870 -0.036 0.000 1.074 99 L CA 1.863 56.712 54.840 0.015 0.000 0.745 99 L CB -1.059 41.021 42.059 0.035 0.000 0.898 99 L HN 0.257 nan 8.230 nan 0.000 0.433 100 Q N -0.773 118.887 119.800 -0.235 0.000 2.061 100 Q HA -0.292 4.046 4.340 -0.003 0.000 0.204 100 Q C 2.155 178.063 176.000 -0.154 0.000 0.984 100 Q CA 2.412 57.931 55.803 -0.473 0.000 0.846 100 Q CB -0.190 28.180 28.738 -0.614 0.000 0.902 100 Q HN 0.710 nan 8.270 nan 0.000 0.421 101 Q N 0.235 119.995 119.800 -0.066 0.000 2.061 101 Q HA -0.167 4.171 4.340 -0.003 0.000 0.204 101 Q C 2.353 178.401 176.000 0.079 0.000 0.984 101 Q CA 1.621 57.432 55.803 0.013 0.000 0.846 101 Q CB -0.196 28.564 28.738 0.037 0.000 0.902 101 Q HN 0.415 nan 8.270 nan 0.000 0.421 102 L N -0.056 121.242 121.223 0.124 0.000 2.081 102 L HA -0.249 4.088 4.340 -0.003 0.000 0.212 102 L C 2.498 179.512 176.870 0.240 0.000 1.080 102 L CA 0.850 55.827 54.840 0.228 0.000 0.754 102 L CB -0.292 41.893 42.059 0.210 0.000 0.893 102 L HN 0.395 nan 8.230 nan 0.000 0.433 103 M N -0.807 118.934 119.600 0.235 0.000 2.132 103 M HA -0.168 4.310 4.480 -0.003 0.000 0.263 103 M C 2.136 178.530 176.300 0.156 0.000 1.065 103 M CA 1.754 57.246 55.300 0.320 0.000 1.122 103 M CB -0.864 31.973 32.600 0.394 0.000 1.365 103 M HN 0.275 nan 8.290 nan 0.000 0.411 104 E N -0.321 119.941 120.200 0.103 0.000 2.051 104 E HA -0.086 4.262 4.350 -0.003 0.000 0.189 104 E C 2.095 178.682 176.600 -0.021 0.000 0.979 104 E CA 1.020 57.454 56.400 0.057 0.000 0.803 104 E CB -0.233 29.503 29.700 0.059 0.000 0.761 104 E HN 0.222 nan 8.360 nan 0.000 0.451 105 V N 0.823 120.712 119.914 -0.042 0.000 2.295 105 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 105 V C 1.701 177.596 176.094 -0.333 0.000 1.049 105 V CA 1.632 63.843 62.300 -0.148 0.000 1.024 105 V CB -0.553 31.172 31.823 -0.164 0.000 0.648 105 V HN 0.193 nan 8.190 nan 0.000 0.447 106 F N 0.629 120.287 119.950 -0.486 0.000 2.769 106 F HA 0.203 4.728 4.527 -0.003 0.000 0.304 106 F C 1.223 176.584 175.800 -0.731 0.000 1.158 106 F CA -0.102 57.364 58.000 -0.891 0.000 1.398 106 F CB -0.375 37.710 39.000 -1.526 0.000 1.094 106 F HN 0.078 nan 8.300 nan 0.000 0.553 107 K N -1.706 118.534 120.400 -0.267 0.000 3.088 107 K HA -0.256 4.061 4.320 -0.003 0.000 0.273 107 K C 0.694 177.320 176.600 0.045 0.000 1.111 107 K CA 0.545 56.790 56.287 -0.071 0.000 0.803 107 K CB -2.906 29.590 32.500 -0.007 0.000 1.226 107 K HN 0.278 nan 8.250 nan 0.000 0.485 108 F N 1.870 121.902 119.950 0.136 0.000 2.202 108 F HA -0.136 4.389 4.527 -0.003 0.000 0.301 108 F C 2.055 177.921 175.800 0.111 0.000 1.082 108 F CA 1.688 59.759 58.000 0.118 0.000 1.313 108 F CB -0.616 38.456 39.000 0.121 0.000 1.024 108 F HN 0.227 nan 8.300 nan 0.000 0.495 109 D N -0.587 119.980 120.400 0.279 0.000 2.348 109 D HA -0.081 4.557 4.640 -0.003 0.000 0.248 109 D C 1.461 177.839 176.300 0.131 0.000 1.142 109 D CA 1.076 55.197 54.000 0.203 0.000 0.904 109 D CB -1.224 39.705 40.800 0.215 0.000 0.901 109 D HN 0.402 nan 8.370 nan 0.000 0.523 110 T N -2.311 112.316 114.554 0.121 0.000 3.015 110 T HA 0.128 4.476 4.350 -0.003 0.000 0.250 110 T C 1.332 176.062 174.700 0.050 0.000 1.057 110 T CA -0.456 61.681 62.100 0.062 0.000 1.066 110 T CB -0.396 68.486 68.868 0.023 0.000 0.959 110 T HN 0.351 nan 8.240 nan 0.000 0.488 111 I N 0.585 121.210 120.570 0.092 0.000 2.720 111 I HA 0.496 4.664 4.170 -0.003 0.000 0.287 111 I C 0.164 176.339 176.117 0.098 0.000 1.090 111 I CA -0.808 60.542 61.300 0.084 0.000 1.384 111 I CB 0.779 38.866 38.000 0.144 0.000 1.420 111 I HN -0.085 nan 8.210 nan 0.000 0.575 112 S N 3.714 119.461 115.700 0.078 0.000 2.448 112 S HA 0.172 4.640 4.470 -0.003 0.000 0.279 112 S C -0.299 174.369 174.600 0.113 0.000 1.195 112 S CA 0.224 58.471 58.200 0.080 0.000 1.051 112 S CB -0.573 62.660 63.200 0.055 0.000 0.948 112 S HN 0.702 nan 8.310 nan 0.000 0.493 113 E N 2.900 123.155 120.200 0.092 0.000 7.202 113 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 113 E C 0.785 177.430 176.600 0.076 0.000 0.943 113 E CA 0.211 56.661 56.400 0.084 0.000 1.631 113 E CB -1.119 28.646 29.700 0.109 0.000 0.906 113 E HN 0.927 nan 8.360 nan 0.000 0.287 114 K N -0.275 120.139 120.400 0.023 0.000 2.097 114 K HA -0.305 4.013 4.320 -0.003 0.000 0.223 114 K C 0.907 177.507 176.600 -0.000 0.000 1.049 114 K CA 1.960 58.234 56.287 -0.022 0.000 0.956 114 K CB -1.022 31.404 32.500 -0.124 0.000 0.746 114 K HN 0.580 nan 8.250 nan 0.000 0.461 115 T N 1.703 116.255 114.554 -0.004 0.000 2.452 115 T HA -0.140 4.208 4.350 -0.003 0.000 0.437 115 T C 0.830 175.533 174.700 0.004 0.000 1.090 115 T CA 0.571 62.668 62.100 -0.005 0.000 3.910 115 T CB -0.494 68.362 68.868 -0.019 0.000 0.584 115 T HN 0.419 nan 8.240 nan 0.000 0.203 116 S N 3.520 119.252 115.700 0.052 0.000 2.387 116 S HA -0.177 4.291 4.470 -0.003 0.000 0.230 116 S C 1.826 176.492 174.600 0.110 0.000 1.035 116 S CA 1.522 59.786 58.200 0.107 0.000 1.014 116 S CB -0.211 63.104 63.200 0.192 0.000 0.836 116 S HN 0.997 nan 8.310 nan 0.000 0.466 117 D N 0.942 121.405 120.400 0.104 0.000 2.224 117 D HA -0.116 4.522 4.640 -0.003 0.000 0.205 117 D C 1.636 177.978 176.300 0.070 0.000 0.965 117 D CA 0.747 54.838 54.000 0.152 0.000 0.852 117 D CB -0.433 40.394 40.800 0.046 0.000 0.947 117 D HN 0.241 nan 8.370 nan 0.000 0.494 118 Q N -0.157 119.561 119.800 -0.137 0.000 2.472 118 Q HA 0.071 4.409 4.340 -0.003 0.000 0.208 118 Q C 2.037 177.558 176.000 -0.799 0.000 0.958 118 Q CA 0.096 55.626 55.803 -0.455 0.000 0.932 118 Q CB -0.034 28.396 28.738 -0.514 0.000 1.007 118 Q HN 0.343 nan 8.270 nan 0.000 0.508 119 I N -0.382 119.926 120.570 -0.437 0.000 2.090 119 I HA -0.284 3.884 4.170 -0.003 0.000 0.236 119 I C 1.643 177.565 176.117 -0.326 0.000 1.064 119 I CA 1.697 62.718 61.300 -0.464 0.000 1.324 119 I CB -1.548 36.060 38.000 -0.654 0.000 1.044 119 I HN 0.322 nan 8.210 nan 0.000 0.399 120 H N 0.016 119.040 119.070 -0.076 0.000 2.394 120 H HA -0.247 4.307 4.556 -0.003 0.000 0.297 120 H C 2.017 177.315 175.328 -0.050 0.000 1.113 120 H CA 2.069 58.150 56.048 0.054 0.000 1.277 120 H CB -0.675 29.148 29.762 0.101 0.000 1.370 120 H HN 0.301 nan 8.280 nan 0.000 0.506 121 F N 0.469 120.354 119.950 -0.110 0.000 2.146 121 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 121 F C 1.564 177.390 175.800 0.044 0.000 1.096 121 F CA 0.952 58.888 58.000 -0.107 0.000 1.275 121 F CB -0.235 38.663 39.000 -0.170 0.000 1.008 121 F HN -0.005 nan 8.300 nan 0.000 0.480 122 F N -0.639 119.354 119.950 0.071 0.000 2.171 122 F HA -0.141 4.384 4.527 -0.003 0.000 0.300 122 F C 2.254 177.992 175.800 -0.103 0.000 1.090 122 F CA 0.632 58.612 58.000 -0.032 0.000 1.293 122 F CB -1.819 37.180 39.000 -0.002 0.000 1.013 122 F HN -0.001 nan 8.300 nan 0.000 0.486 123 F N 0.703 120.656 119.950 0.006 0.000 2.134 123 F HA -0.121 4.404 4.527 -0.004 0.000 0.299 123 F C 2.459 178.164 175.800 -0.158 0.000 1.097 123 F CA 0.902 58.874 58.000 -0.047 0.000 1.264 123 F CB -1.015 37.977 39.000 -0.012 0.000 1.001 123 F HN -0.046 nan 8.300 nan 0.000 0.479 124 A N -0.127 122.633 122.820 -0.101 0.000 1.883 124 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 124 A C 2.344 179.803 177.584 -0.209 0.000 1.186 124 A CA 1.665 53.540 52.037 -0.271 0.000 0.624 124 A CB -0.516 18.224 19.000 -0.434 0.000 0.822 124 A HN 0.222 nan 8.150 nan 0.000 0.444 125 K N -0.798 119.438 120.400 -0.273 0.000 2.097 125 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 125 K C 1.946 178.510 176.600 -0.060 0.000 1.050 125 K CA 1.187 57.362 56.287 -0.187 0.000 0.938 125 K CB -0.641 31.755 32.500 -0.174 0.000 0.718 125 K HN 0.465 nan 8.250 nan 0.000 0.442 126 L N 2.298 123.515 121.223 -0.010 0.000 1.994 126 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 126 L C 1.595 178.479 176.870 0.025 0.000 1.071 126 L CA 1.841 56.685 54.840 0.008 0.000 0.745 126 L CB -0.789 41.259 42.059 -0.019 0.000 0.892 126 L HN 0.088 nan 8.230 nan 0.000 0.431 127 N N -0.716 118.068 118.700 0.141 0.000 2.166 127 N HA -0.209 4.529 4.740 -0.003 0.000 0.186 127 N C 2.004 177.591 175.510 0.127 0.000 1.019 127 N CA 1.440 54.628 53.050 0.231 0.000 0.856 127 N CB -1.069 37.656 38.487 0.396 0.000 0.993 127 N HN 0.511 nan 8.380 nan 0.000 0.426 128 c N 1.835 120.473 118.600 0.064 0.000 2.382 128 c HA -0.141 4.426 4.570 -0.003 0.000 0.281 128 c C 2.665 176.757 174.090 0.004 0.000 1.191 128 c CA 0.971 57.319 56.329 0.032 0.000 1.772 128 c CB -0.922 41.575 42.510 -0.022 0.000 2.013 128 c HN 0.499 nan 8.230 nan 0.000 0.437 129 R N 0.076 120.559 120.500 -0.029 0.000 2.139 129 R HA -0.139 4.199 4.340 -0.003 0.000 0.243 129 R C 2.117 178.362 176.300 -0.092 0.000 1.145 129 R CA 1.363 57.439 56.100 -0.040 0.000 0.976 129 R CB -0.488 29.790 30.300 -0.036 0.000 0.866 129 R HN 0.575 nan 8.270 nan 0.000 0.449 130 L N -0.683 120.414 121.223 -0.210 0.000 2.007 130 L HA -0.165 4.173 4.340 -0.003 0.000 0.205 130 L C 1.810 178.398 176.870 -0.469 0.000 1.073 130 L CA 1.505 56.067 54.840 -0.463 0.000 0.744 130 L CB -0.189 41.329 42.059 -0.902 0.000 0.898 130 L HN 0.179 nan 8.230 nan 0.000 0.435 131 Y N -1.686 118.652 120.300 0.063 0.000 2.507 131 Y HA 0.195 4.743 4.550 -0.003 0.000 0.263 131 Y C 0.917 176.846 175.900 0.049 0.000 1.093 131 Y CA -0.456 57.683 58.100 0.065 0.000 1.285 131 Y CB 0.041 38.541 38.460 0.066 0.000 1.115 131 Y HN -0.093 nan 8.280 nan 0.000 0.533 132 R N 2.546 123.133 120.500 0.145 0.000 2.202 132 R HA 0.135 4.473 4.340 -0.003 0.000 0.334 132 R C 0.238 176.573 176.300 0.057 0.000 1.036 132 R CA -0.534 55.622 56.100 0.093 0.000 0.878 132 R CB 0.461 30.807 30.300 0.076 0.000 1.067 132 R HN 0.023 nan 8.270 nan 0.000 0.457 133 K N 0.851 121.286 120.400 0.058 0.000 3.139 133 K HA -0.250 4.068 4.320 -0.003 0.000 0.255 133 K C -0.089 176.534 176.600 0.038 0.000 0.857 133 K CA 1.214 57.529 56.287 0.045 0.000 0.628 133 K CB -1.305 31.217 32.500 0.037 0.000 1.419 133 K HN 0.674 nan 8.250 nan 0.000 0.478 134 A N 1.606 124.448 122.820 0.038 0.000 3.106 134 A HA 0.082 4.400 4.320 -0.003 0.000 0.306 134 A C 0.953 178.563 177.584 0.044 0.000 1.192 134 A CA -0.570 51.485 52.037 0.031 0.000 0.994 134 A CB -0.160 18.850 19.000 0.016 0.000 1.107 134 A HN 0.557 nan 8.150 nan 0.000 0.585 135 N N 0.542 119.273 118.700 0.051 0.000 2.202 135 N HA -0.183 4.555 4.740 -0.003 0.000 0.216 135 N C 0.536 176.087 175.510 0.068 0.000 1.348 135 N CA 0.342 53.428 53.050 0.060 0.000 0.830 135 N CB 0.034 38.550 38.487 0.048 0.000 0.986 135 N HN 0.241 nan 8.380 nan 0.000 0.416 136 K N -0.544 119.891 120.400 0.059 0.000 3.019 136 K HA -0.224 4.094 4.320 -0.003 0.000 0.224 136 K C 0.408 177.042 176.600 0.056 0.000 0.796 136 K CA 1.255 57.574 56.287 0.052 0.000 0.578 136 K CB -0.858 31.666 32.500 0.040 0.000 1.396 136 K HN 0.633 nan 8.250 nan 0.000 0.490 137 S N -2.443 113.302 115.700 0.075 0.000 2.526 137 S HA 0.171 4.639 4.470 -0.003 0.000 0.220 137 S C 0.192 174.843 174.600 0.085 0.000 1.017 137 S CA -0.576 57.676 58.200 0.087 0.000 0.930 137 S CB 1.025 64.292 63.200 0.112 0.000 0.856 137 S HN 0.106 nan 8.310 nan 0.000 0.497 138 S N 0.706 116.449 115.700 0.072 0.000 2.565 138 S HA 0.457 4.925 4.470 -0.003 0.000 0.269 138 S C -1.425 173.194 174.600 0.032 0.000 1.153 138 S CA -0.912 57.299 58.200 0.019 0.000 0.835 138 S CB 2.162 65.435 63.200 0.122 0.000 1.122 138 S HN 0.285 nan 8.310 nan 0.000 0.462 139 K N 1.831 122.197 120.400 -0.057 0.000 2.253 139 K HA 0.525 4.843 4.320 -0.003 0.000 0.277 139 K C -1.423 175.298 176.600 0.202 0.000 1.053 139 K CA -0.505 55.818 56.287 0.060 0.000 0.892 139 K CB 0.422 32.957 32.500 0.060 0.000 1.102 139 K HN 0.403 nan 8.250 nan 0.000 0.469 140 L N 7.061 128.443 121.223 0.264 0.000 2.457 140 L HA 0.283 4.621 4.340 -0.003 0.000 0.252 140 L C -1.171 175.979 176.870 0.467 0.000 1.132 140 L CA -0.665 54.402 54.840 0.379 0.000 0.938 140 L CB 1.171 43.413 42.059 0.306 0.000 1.246 140 L HN 0.383 nan 8.230 nan 0.000 0.476 141 V N 0.629 120.776 119.914 0.388 0.000 2.630 141 V HA 0.941 5.059 4.120 -0.003 0.000 0.305 141 V C -0.222 175.844 176.094 -0.047 0.000 1.046 141 V CA -0.315 62.106 62.300 0.202 0.000 0.934 141 V CB 1.711 33.597 31.823 0.106 0.000 1.003 141 V HN 0.659 nan 8.190 nan 0.000 0.451 142 S N 2.432 117.846 115.700 -0.476 0.000 2.575 142 S HA 0.871 5.339 4.470 -0.003 0.000 0.278 142 S C -0.631 173.754 174.600 -0.358 0.000 1.139 142 S CA 0.171 57.987 58.200 -0.639 0.000 0.954 142 S CB 1.340 63.702 63.200 -1.397 0.000 1.054 142 S HN 2.065 nan 8.310 nan 0.000 0.483 143 A N 4.075 126.787 122.820 -0.179 0.000 2.435 143 A HA 0.879 5.197 4.320 -0.003 0.000 0.304 143 A C -1.113 176.543 177.584 0.120 0.000 1.064 143 A CA -0.835 51.180 52.037 -0.037 0.000 0.727 143 A CB 1.305 20.252 19.000 -0.087 0.000 1.284 143 A HN 0.783 nan 8.150 nan 0.000 0.415 144 N N 0.751 119.574 118.700 0.205 0.000 2.262 144 N HA 0.711 5.449 4.740 -0.003 0.000 0.295 144 N C -0.869 174.702 175.510 0.101 0.000 1.161 144 N CA -0.531 52.626 53.050 0.179 0.000 0.767 144 N CB 2.481 40.997 38.487 0.049 0.000 1.499 144 N HN 0.778 nan 8.380 nan 0.000 0.476 145 R N 0.623 121.072 120.500 -0.086 0.000 2.690 145 R HA 0.500 4.838 4.340 -0.003 0.000 0.269 145 R C -1.694 174.321 176.300 -0.474 0.000 1.037 145 R CA -0.541 55.254 56.100 -0.507 0.000 0.877 145 R CB 1.497 31.020 30.300 -1.296 0.000 1.255 145 R HN 0.463 nan 8.270 nan 0.000 0.467 146 L N 2.646 123.472 121.223 -0.661 0.000 2.334 146 L HA 0.624 4.962 4.340 -0.003 0.000 0.273 146 L C -1.106 175.318 176.870 -0.744 0.000 1.013 146 L CA -0.769 53.796 54.840 -0.459 0.000 0.816 146 L CB 1.663 43.511 42.059 -0.351 0.000 1.278 146 L HN 0.532 nan 8.230 nan 0.000 0.431 147 F N 0.658 120.503 119.950 -0.176 0.000 2.810 147 F HA 0.512 5.037 4.527 -0.004 0.000 0.373 147 F C 0.599 176.447 175.800 0.080 0.000 1.174 147 F CA -0.603 57.340 58.000 -0.095 0.000 1.141 147 F CB 1.522 40.537 39.000 0.025 0.000 1.420 147 F HN 0.408 nan 8.300 nan 0.000 0.518 148 G N 0.460 109.233 108.800 -0.045 0.000 2.491 148 G HA2 0.361 4.319 3.960 -0.003 0.000 0.327 148 G HA3 0.361 4.319 3.960 -0.003 0.000 0.327 148 G C -1.358 173.601 174.900 0.097 0.000 1.189 148 G CA -0.639 44.502 45.100 0.068 0.000 0.956 148 G HN 0.443 nan 8.290 nan 0.000 0.491 149 D N -0.624 120.029 120.400 0.422 0.000 2.417 149 D HA 0.040 4.678 4.640 -0.003 0.000 0.250 149 D C 1.386 177.750 176.300 0.106 0.000 1.166 149 D CA -0.026 54.065 54.000 0.152 0.000 0.881 149 D CB 0.944 41.923 40.800 0.297 0.000 1.164 149 D HN 0.329 nan 8.370 nan 0.000 0.467 150 K N 1.978 122.341 120.400 -0.062 0.000 2.589 150 K HA -0.150 4.168 4.320 -0.003 0.000 0.195 150 K C 1.181 177.790 176.600 0.014 0.000 1.042 150 K CA 1.054 57.317 56.287 -0.039 0.000 0.940 150 K CB 0.069 32.514 32.500 -0.092 0.000 0.776 150 K HN 0.440 nan 8.250 nan 0.000 0.487 151 S N -0.838 114.888 115.700 0.043 0.000 2.539 151 S HA 0.134 4.602 4.470 -0.003 0.000 0.226 151 S C 0.712 175.331 174.600 0.032 0.000 1.054 151 S CA -0.617 57.602 58.200 0.031 0.000 0.910 151 S CB 0.089 63.299 63.200 0.017 0.000 0.818 151 S HN 0.104 nan 8.310 nan 0.000 0.490 152 L N 1.488 122.744 121.223 0.055 0.000 2.479 152 L HA 0.475 4.813 4.340 -0.003 0.000 0.249 152 L C -0.091 176.771 176.870 -0.012 0.000 1.178 152 L CA -0.518 54.284 54.840 -0.063 0.000 0.811 152 L CB 0.378 42.261 42.059 -0.294 0.000 1.187 152 L HN -0.008 nan 8.230 nan 0.000 0.480 153 T N 0.990 115.452 114.554 -0.152 0.000 2.963 153 T HA 0.467 4.815 4.350 -0.003 0.000 0.343 153 T C -0.373 174.259 174.700 -0.113 0.000 1.146 153 T CA -0.328 61.750 62.100 -0.036 0.000 1.016 153 T CB -0.126 68.726 68.868 -0.027 0.000 1.046 153 T HN 0.100 nan 8.240 nan 0.000 0.496 154 F N 2.067 122.020 119.950 0.006 0.000 2.403 154 F HA 0.266 4.791 4.527 -0.003 0.000 0.320 154 F C 1.369 177.193 175.800 0.041 0.000 1.176 154 F CA -1.094 56.920 58.000 0.023 0.000 1.206 154 F CB 0.399 39.450 39.000 0.085 0.000 1.235 154 F HN 0.407 nan 8.300 nan 0.000 0.565 155 N N 1.334 120.166 118.700 0.220 0.000 2.452 155 N HA -0.069 4.669 4.740 -0.003 0.000 0.266 155 N C 1.157 176.788 175.510 0.202 0.000 1.209 155 N CA -0.106 53.040 53.050 0.160 0.000 0.929 155 N CB 0.511 39.068 38.487 0.117 0.000 1.063 155 N HN 0.677 nan 8.380 nan 0.000 0.472 156 E N 1.823 122.090 120.200 0.112 0.000 2.085 156 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 156 E C 1.592 178.219 176.600 0.045 0.000 0.994 156 E CA 1.848 58.289 56.400 0.068 0.000 0.801 156 E CB -0.004 29.718 29.700 0.036 0.000 0.743 156 E HN 0.855 nan 8.360 nan 0.000 0.453 157 T N -1.297 113.290 114.554 0.056 0.000 2.777 157 T HA -0.222 4.126 4.350 -0.003 0.000 0.266 157 T C 1.982 176.693 174.700 0.018 0.000 1.040 157 T CA 1.376 63.493 62.100 0.027 0.000 1.141 157 T CB -0.751 68.133 68.868 0.027 0.000 0.868 157 T HN 0.332 nan 8.240 nan 0.000 0.444 158 Y N 1.659 121.947 120.300 -0.021 0.000 2.128 158 Y HA -0.127 4.421 4.550 -0.004 0.000 0.284 158 Y C 2.678 178.553 175.900 -0.041 0.000 1.154 158 Y CA 1.986 60.068 58.100 -0.029 0.000 1.149 158 Y CB -0.642 37.820 38.460 0.002 0.000 0.976 158 Y HN 0.311 nan 8.280 nan 0.000 0.505 159 Q N -0.052 119.640 119.800 -0.180 0.000 2.016 159 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 159 Q C 1.908 177.762 176.000 -0.243 0.000 0.978 159 Q CA 1.803 57.450 55.803 -0.261 0.000 0.833 159 Q CB -0.108 28.586 28.738 -0.073 0.000 0.895 159 Q HN 0.525 nan 8.270 nan 0.000 0.427 160 D N 0.320 120.634 120.400 -0.143 0.000 2.117 160 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 160 D C 1.786 178.014 176.300 -0.121 0.000 0.987 160 D CA 1.036 54.970 54.000 -0.110 0.000 0.829 160 D CB -0.170 40.592 40.800 -0.064 0.000 0.961 160 D HN 0.285 nan 8.370 nan 0.000 0.460 161 I N 0.955 121.443 120.570 -0.137 0.000 2.394 161 I HA -0.212 3.955 4.170 -0.003 0.000 0.251 161 I C 2.131 178.171 176.117 -0.128 0.000 1.136 161 I CA 0.672 61.899 61.300 -0.122 0.000 1.425 161 I CB 0.049 37.972 38.000 -0.127 0.000 1.079 161 I HN -0.097 nan 8.210 nan 0.000 0.425 162 S N 0.253 115.810 115.700 -0.239 0.000 2.371 162 S HA -0.208 4.259 4.470 -0.003 0.000 0.224 162 S C 1.850 176.387 174.600 -0.105 0.000 1.029 162 S CA 1.449 59.524 58.200 -0.209 0.000 0.978 162 S CB -0.202 62.719 63.200 -0.465 0.000 0.833 162 S HN 0.469 nan 8.310 nan 0.000 0.466 163 E N 1.303 121.416 120.200 -0.145 0.000 2.216 163 E HA 0.004 4.352 4.350 -0.003 0.000 0.192 163 E C 1.840 178.391 176.600 -0.082 0.000 0.988 163 E CA 0.443 56.777 56.400 -0.110 0.000 0.834 163 E CB -0.309 29.317 29.700 -0.123 0.000 0.772 163 E HN 0.366 nan 8.360 nan 0.000 0.479 164 L N -0.498 120.676 121.223 -0.083 0.000 2.131 164 L HA 0.047 4.385 4.340 -0.003 0.000 0.206 164 L C 1.941 178.747 176.870 -0.106 0.000 1.087 164 L CA 1.138 55.934 54.840 -0.074 0.000 0.767 164 L CB -0.067 41.960 42.059 -0.054 0.000 0.917 164 L HN 0.123 nan 8.230 nan 0.000 0.441 165 V N -1.511 118.317 119.914 -0.144 0.000 2.436 165 V HA -0.139 3.979 4.120 -0.003 0.000 0.240 165 V C 1.767 177.513 176.094 -0.580 0.000 1.040 165 V CA 1.346 63.437 62.300 -0.349 0.000 1.052 165 V CB -0.534 31.064 31.823 -0.375 0.000 0.707 165 V HN 0.377 nan 8.190 nan 0.000 0.469 166 Y N 0.545 120.781 120.300 -0.105 0.000 2.462 166 Y HA 0.459 5.007 4.550 -0.004 0.000 0.261 166 Y C 1.914 177.752 175.900 -0.103 0.000 1.146 166 Y CA 0.437 58.466 58.100 -0.119 0.000 1.283 166 Y CB -0.071 38.290 38.460 -0.165 0.000 1.090 166 Y HN 0.335 nan 8.280 nan 0.000 0.526 167 G N 0.759 109.548 108.800 -0.017 0.000 2.179 167 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.257 167 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.257 167 G C 0.177 175.054 174.900 -0.038 0.000 1.010 167 G CA 0.106 45.186 45.100 -0.033 0.000 0.736 167 G HN 0.623 nan 8.290 nan 0.000 0.513 168 A N 0.013 122.800 122.820 -0.056 0.000 2.302 168 A HA 0.660 4.978 4.320 -0.003 0.000 0.295 168 A C 0.568 178.021 177.584 -0.218 0.000 1.235 168 A CA 0.011 51.966 52.037 -0.137 0.000 0.876 168 A CB 0.429 19.337 19.000 -0.154 0.000 1.133 168 A HN 0.436 nan 8.150 nan 0.000 0.533 169 K N 1.702 121.939 120.400 -0.273 0.000 2.110 169 K HA 0.458 4.776 4.320 -0.003 0.000 0.263 169 K C -0.751 175.581 176.600 -0.446 0.000 0.975 169 K CA -0.497 55.607 56.287 -0.306 0.000 0.895 169 K CB 2.028 34.379 32.500 -0.247 0.000 1.060 169 K HN 0.647 nan 8.250 nan 0.000 0.448 170 L N 3.041 124.026 121.223 -0.396 0.000 2.282 170 L HA 0.144 4.482 4.340 -0.003 0.000 0.287 170 L C -0.430 176.173 176.870 -0.444 0.000 1.075 170 L CA -0.149 54.416 54.840 -0.458 0.000 0.839 170 L CB 0.522 42.333 42.059 -0.413 0.000 1.219 170 L HN 0.559 nan 8.230 nan 0.000 0.434 171 Q N 7.195 126.647 119.800 -0.580 0.000 2.337 171 Q HA 0.343 4.681 4.340 -0.003 0.000 0.255 171 Q C -2.257 173.575 176.000 -0.280 0.000 0.997 171 Q CA -2.010 53.534 55.803 -0.433 0.000 0.925 171 Q CB 1.001 29.422 28.738 -0.529 0.000 1.212 171 Q HN 0.402 nan 8.270 nan 0.000 0.436 172 P HA 0.013 nan 4.420 nan 0.000 0.266 172 P C -1.058 176.113 177.300 -0.215 0.000 1.215 172 P CA 0.422 63.408 63.100 -0.190 0.000 0.763 172 P CB 0.467 32.090 31.700 -0.129 0.000 0.806 173 L N 3.195 124.191 121.223 -0.377 0.000 2.385 173 L HA 0.263 4.601 4.340 -0.003 0.000 0.273 173 L C 0.283 176.742 176.870 -0.686 0.000 0.990 173 L CA -0.700 53.818 54.840 -0.536 0.000 0.821 173 L CB 2.374 44.005 42.059 -0.713 0.000 1.279 173 L HN 0.245 nan 8.230 nan 0.000 0.412 174 D N 2.800 122.981 120.400 -0.364 0.000 2.429 174 D HA 0.015 4.653 4.640 -0.003 0.000 0.253 174 D C 0.738 176.948 176.300 -0.150 0.000 1.294 174 D CA 0.129 54.002 54.000 -0.213 0.000 1.063 174 D CB 0.249 40.993 40.800 -0.094 0.000 1.096 174 D HN 0.205 nan 8.370 nan 0.000 0.516 175 F N 2.031 121.999 119.950 0.030 0.000 2.234 175 F HA 0.067 4.592 4.527 -0.003 0.000 0.296 175 F C 2.229 178.041 175.800 0.020 0.000 1.089 175 F CA 0.447 58.461 58.000 0.023 0.000 1.343 175 F CB -0.250 38.769 39.000 0.031 0.000 1.040 175 F HN 0.229 nan 8.300 nan 0.000 0.498 176 K N 0.262 120.768 120.400 0.176 0.000 1.985 176 K HA -0.192 4.126 4.320 -0.003 0.000 0.210 176 K C 1.948 178.594 176.600 0.076 0.000 1.047 176 K CA 1.954 58.306 56.287 0.109 0.000 0.932 176 K CB -0.261 32.283 32.500 0.074 0.000 0.716 176 K HN 0.087 nan 8.250 nan 0.000 0.439 177 E N -0.045 120.186 120.200 0.052 0.000 2.190 177 E HA 0.013 4.361 4.350 -0.003 0.000 0.191 177 E C 0.363 176.986 176.600 0.037 0.000 0.978 177 E CA 0.602 57.023 56.400 0.035 0.000 0.839 177 E CB 0.371 30.082 29.700 0.018 0.000 0.787 177 E HN 0.067 nan 8.360 nan 0.000 0.473 178 N N -0.761 117.964 118.700 0.042 0.000 2.610 178 N HA 0.252 4.990 4.740 -0.003 0.000 0.307 178 N C 0.065 175.621 175.510 0.077 0.000 1.813 178 N CA 0.408 53.483 53.050 0.042 0.000 0.901 178 N CB 0.733 39.228 38.487 0.014 0.000 1.354 178 N HN 0.078 nan 8.380 nan 0.000 0.491 179 A N 0.622 123.517 122.820 0.125 0.000 1.903 179 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 179 A C 1.869 179.525 177.584 0.120 0.000 1.191 179 A CA 1.772 53.920 52.037 0.184 0.000 0.638 179 A CB -0.287 18.797 19.000 0.141 0.000 0.823 179 A HN 0.558 nan 8.150 nan 0.000 0.451 180 E N -0.587 119.653 120.200 0.066 0.000 2.038 180 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 180 E C 2.292 178.911 176.600 0.032 0.000 1.000 180 E CA 1.434 57.857 56.400 0.037 0.000 0.803 180 E CB -0.322 29.392 29.700 0.023 0.000 0.750 180 E HN 0.738 nan 8.360 nan 0.000 0.448 181 Q N 0.510 120.330 119.800 0.033 0.000 2.135 181 Q HA -0.148 4.190 4.340 -0.003 0.000 0.204 181 Q C 2.413 178.427 176.000 0.023 0.000 0.981 181 Q CA 1.294 57.109 55.803 0.020 0.000 0.856 181 Q CB -0.051 28.695 28.738 0.013 0.000 0.902 181 Q HN 0.152 nan 8.270 nan 0.000 0.425 182 S N 0.521 116.254 115.700 0.056 0.000 2.351 182 S HA -0.215 4.253 4.470 -0.003 0.000 0.220 182 S C 1.795 176.432 174.600 0.060 0.000 1.035 182 S CA 1.448 59.702 58.200 0.090 0.000 1.031 182 S CB -0.302 63.054 63.200 0.259 0.000 0.928 182 S HN 0.376 nan 8.310 nan 0.000 0.433 183 R N 1.523 122.056 120.500 0.056 0.000 2.097 183 R HA -0.174 4.163 4.340 -0.003 0.000 0.236 183 R C 2.360 178.635 176.300 -0.042 0.000 1.135 183 R CA 1.725 57.817 56.100 -0.013 0.000 0.934 183 R CB -0.771 29.517 30.300 -0.020 0.000 0.846 183 R HN 0.341 nan 8.270 nan 0.000 0.431 184 A N 0.706 123.515 122.820 -0.018 0.000 1.927 184 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 184 A C 2.443 180.020 177.584 -0.011 0.000 1.185 184 A CA 2.230 54.259 52.037 -0.014 0.000 0.639 184 A CB -1.035 17.963 19.000 -0.003 0.000 0.820 184 A HN 0.665 nan 8.150 nan 0.000 0.451 185 A N -0.229 122.583 122.820 -0.013 0.000 1.858 185 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 185 A C 2.140 179.716 177.584 -0.013 0.000 1.190 185 A CA 1.521 53.560 52.037 0.004 0.000 0.617 185 A CB -0.643 18.360 19.000 0.006 0.000 0.827 185 A HN 0.509 nan 8.150 nan 0.000 0.443 186 I N 0.339 120.807 120.570 -0.170 0.000 2.163 186 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 186 I C 2.101 178.169 176.117 -0.081 0.000 1.085 186 I CA 1.407 62.478 61.300 -0.382 0.000 1.347 186 I CB -0.559 37.095 38.000 -0.576 0.000 1.044 186 I HN 0.308 nan 8.210 nan 0.000 0.408 187 N N 1.019 119.686 118.700 -0.056 0.000 2.149 187 N HA -0.226 4.512 4.740 -0.003 0.000 0.188 187 N C 1.804 177.333 175.510 0.031 0.000 1.019 187 N CA 1.240 54.285 53.050 -0.009 0.000 0.857 187 N CB -0.395 38.076 38.487 -0.026 0.000 0.997 187 N HN 0.268 nan 8.380 nan 0.000 0.426 188 K N 0.261 120.690 120.400 0.048 0.000 2.148 188 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 188 K C 1.878 178.541 176.600 0.106 0.000 1.050 188 K CA 0.739 57.060 56.287 0.058 0.000 0.942 188 K CB -0.551 31.982 32.500 0.055 0.000 0.724 188 K HN 0.241 nan 8.250 nan 0.000 0.446 189 W N 0.095 121.392 121.300 -0.006 0.000 2.354 189 W HA -0.147 4.511 4.660 -0.003 0.000 0.315 189 W C 1.742 178.277 176.519 0.026 0.000 1.206 189 W CA 1.618 58.989 57.345 0.044 0.000 1.290 189 W CB -0.565 28.994 29.460 0.165 0.000 1.152 189 W HN -0.108 nan 8.180 nan 0.000 0.489 190 V N 0.071 120.068 119.914 0.138 0.000 2.332 190 V HA -0.346 3.772 4.120 -0.003 0.000 0.248 190 V C 2.527 178.543 176.094 -0.131 0.000 1.055 190 V CA 2.320 64.605 62.300 -0.026 0.000 1.038 190 V CB -1.250 30.620 31.823 0.079 0.000 0.651 190 V HN 0.323 nan 8.190 nan 0.000 0.450 191 S N -0.220 115.430 115.700 -0.083 0.000 2.382 191 S HA -0.239 4.229 4.470 -0.003 0.000 0.228 191 S C 2.042 176.543 174.600 -0.165 0.000 1.027 191 S CA 1.893 60.033 58.200 -0.100 0.000 0.991 191 S CB -0.587 62.575 63.200 -0.063 0.000 0.823 191 S HN 0.753 nan 8.310 nan 0.000 0.469 192 N N 0.503 119.078 118.700 -0.208 0.000 2.142 192 N HA -0.092 4.645 4.740 -0.003 0.000 0.186 192 N C 1.198 176.500 175.510 -0.347 0.000 1.023 192 N CA 1.005 53.900 53.050 -0.259 0.000 0.852 192 N CB -0.142 38.191 38.487 -0.256 0.000 0.998 192 N HN 0.263 nan 8.380 nan 0.000 0.424 193 K N 0.222 120.344 120.400 -0.463 0.000 2.486 193 K HA 0.008 4.326 4.320 -0.003 0.000 0.194 193 K C 1.184 177.610 176.600 -0.291 0.000 1.033 193 K CA 0.774 56.776 56.287 -0.476 0.000 1.004 193 K CB 0.094 32.127 32.500 -0.778 0.000 0.798 193 K HN 0.456 nan 8.250 nan 0.000 0.495 194 T N -2.291 112.128 114.554 -0.226 0.000 3.200 194 T HA 0.160 4.508 4.350 -0.003 0.000 0.284 194 T C -0.068 174.528 174.700 -0.174 0.000 1.009 194 T CA -0.311 61.740 62.100 -0.081 0.000 0.907 194 T CB 0.308 69.188 68.868 0.021 0.000 1.120 194 T HN -0.050 nan 8.240 nan 0.000 0.534 195 E N 0.461 120.455 120.200 -0.343 0.000 2.791 195 E HA -0.221 4.127 4.350 -0.003 0.000 0.271 195 E C 1.198 177.668 176.600 -0.217 0.000 1.044 195 E CA 1.298 57.492 56.400 -0.343 0.000 0.814 195 E CB -1.950 27.441 29.700 -0.515 0.000 1.400 195 E HN 1.215 nan 8.360 nan 0.000 0.423 196 G N -0.610 108.083 108.800 -0.179 0.000 2.199 196 G HA2 -0.447 3.511 3.960 -0.003 0.000 0.254 196 G HA3 -0.447 3.511 3.960 -0.003 0.000 0.254 196 G C 1.053 175.853 174.900 -0.166 0.000 0.982 196 G CA 0.825 45.838 45.100 -0.145 0.000 0.632 196 G HN 0.304 nan 8.290 nan 0.000 0.529 197 R N 0.149 120.509 120.500 -0.234 0.000 2.096 197 R HA 0.192 4.530 4.340 -0.003 0.000 0.235 197 R C 1.391 177.605 176.300 -0.142 0.000 1.127 197 R CA 1.362 57.225 56.100 -0.395 0.000 0.968 197 R CB -0.067 29.895 30.300 -0.564 0.000 0.861 197 R HN 0.504 nan 8.270 nan 0.000 0.440 198 I N 1.095 121.630 120.570 -0.058 0.000 2.382 198 I HA 0.222 4.390 4.170 -0.003 0.000 0.285 198 I C -0.191 175.921 176.117 -0.008 0.000 1.007 198 I CA -0.363 60.942 61.300 0.009 0.000 1.142 198 I CB 1.362 39.387 38.000 0.042 0.000 1.289 198 I HN 0.068 nan 8.210 nan 0.000 0.453 199 T N 2.165 116.723 114.554 0.006 0.000 2.906 199 T HA 0.497 4.845 4.350 -0.003 0.000 0.295 199 T C -0.073 174.630 174.700 0.004 0.000 1.061 199 T CA -0.298 61.801 62.100 -0.003 0.000 1.000 199 T CB 2.045 70.908 68.868 -0.008 0.000 1.103 199 T HN 0.770 nan 8.240 nan 0.000 0.486 200 D N 0.669 121.061 120.400 -0.013 0.000 3.103 200 D HA -0.182 4.456 4.640 -0.003 0.000 0.211 200 D C 0.791 177.061 176.300 -0.050 0.000 1.100 200 D CA 1.177 55.159 54.000 -0.030 0.000 0.961 200 D CB -2.476 38.312 40.800 -0.020 0.000 1.093 200 D HN 0.511 nan 8.370 nan 0.000 0.427 201 V N -0.284 119.610 119.914 -0.033 0.000 2.469 201 V HA -0.105 4.013 4.120 -0.003 0.000 0.251 201 V C 1.623 177.667 176.094 -0.084 0.000 1.064 201 V CA 1.249 63.534 62.300 -0.025 0.000 1.066 201 V CB -0.467 31.363 31.823 0.013 0.000 0.667 201 V HN 0.458 nan 8.190 nan 0.000 0.461 202 I N 1.933 122.426 120.570 -0.129 0.000 2.330 202 I HA 0.395 4.563 4.170 -0.003 0.000 0.289 202 I C -2.465 173.471 176.117 -0.301 0.000 1.001 202 I CA -2.604 58.554 61.300 -0.238 0.000 1.193 202 I CB 1.065 38.999 38.000 -0.109 0.000 1.345 202 I HN 0.107 nan 8.210 nan 0.000 0.461 203 P HA 0.163 nan 4.420 nan 0.000 0.272 203 P C 0.881 178.063 177.300 -0.196 0.000 1.240 203 P CA -0.190 62.702 63.100 -0.346 0.000 0.791 203 P CB 0.585 32.025 31.700 -0.432 0.000 0.978 204 S N 0.072 115.702 115.700 -0.117 0.000 2.512 204 S HA -0.171 4.297 4.470 -0.003 0.000 0.253 204 S C 0.652 175.227 174.600 -0.042 0.000 0.984 204 S CA 1.328 59.490 58.200 -0.063 0.000 0.962 204 S CB -0.650 62.527 63.200 -0.037 0.000 0.747 204 S HN 0.582 nan 8.310 nan 0.000 0.525 205 E N -1.442 118.730 120.200 -0.047 0.000 2.858 205 E HA 0.302 4.649 4.350 -0.003 0.000 0.195 205 E C 1.136 177.741 176.600 0.009 0.000 0.952 205 E CA 0.316 56.710 56.400 -0.009 0.000 1.294 205 E CB 0.161 29.868 29.700 0.011 0.000 1.048 205 E HN 0.321 nan 8.360 nan 0.000 0.485 206 A N 1.367 124.178 122.820 -0.015 0.000 1.930 206 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 206 A C 1.293 178.893 177.584 0.027 0.000 1.175 206 A CA 0.649 52.721 52.037 0.058 0.000 0.627 206 A CB -0.183 18.858 19.000 0.069 0.000 0.815 206 A HN 0.154 nan 8.150 nan 0.000 0.443 207 I N 1.346 121.902 120.570 -0.023 0.000 2.353 207 I HA 0.256 4.424 4.170 -0.003 0.000 0.293 207 I C -0.292 175.809 176.117 -0.027 0.000 0.992 207 I CA -0.631 60.626 61.300 -0.073 0.000 1.268 207 I CB 1.147 39.092 38.000 -0.092 0.000 1.387 207 I HN 0.528 nan 8.210 nan 0.000 0.478 208 N N 3.986 122.659 118.700 -0.045 0.000 2.831 208 N HA 0.218 4.956 4.740 -0.003 0.000 0.276 208 N C 0.153 175.686 175.510 0.038 0.000 1.416 208 N CA -0.914 52.143 53.050 0.012 0.000 0.799 208 N CB 0.528 39.028 38.487 0.021 0.000 1.554 208 N HN 0.459 nan 8.380 nan 0.000 0.541 209 E N -0.321 119.915 120.200 0.061 0.000 2.273 209 E HA -0.105 4.243 4.350 -0.003 0.000 0.198 209 E C 0.704 177.351 176.600 0.078 0.000 1.002 209 E CA 1.168 57.617 56.400 0.082 0.000 0.828 209 E CB -0.397 29.340 29.700 0.063 0.000 0.747 209 E HN 0.521 nan 8.360 nan 0.000 0.491 210 L N 0.790 122.038 121.223 0.042 0.000 2.653 210 L HA 0.174 4.512 4.340 -0.003 0.000 0.231 210 L C 0.374 177.230 176.870 -0.024 0.000 1.153 210 L CA -0.182 54.674 54.840 0.027 0.000 0.933 210 L CB -0.349 41.734 42.059 0.039 0.000 1.175 210 L HN -0.184 nan 8.230 nan 0.000 0.473 211 T N 0.261 114.771 114.554 -0.073 0.000 2.779 211 T HA 0.161 4.509 4.350 -0.003 0.000 0.296 211 T C 1.308 175.967 174.700 -0.067 0.000 0.938 211 T CA -0.204 61.742 62.100 -0.256 0.000 1.119 211 T CB 2.550 71.001 68.868 -0.695 0.000 0.891 211 T HN -0.084 nan 8.240 nan 0.000 0.526 212 V N 3.438 123.334 119.914 -0.029 0.000 2.426 212 V HA 0.253 4.371 4.120 -0.003 0.000 0.242 212 V C 0.484 176.812 176.094 0.390 0.000 1.036 212 V CA 0.919 63.318 62.300 0.165 0.000 1.044 212 V CB -0.064 31.782 31.823 0.038 0.000 0.688 212 V HN 0.677 nan 8.190 nan 0.000 0.462 213 L N -1.524 119.805 121.223 0.176 0.000 2.502 213 L HA 0.709 5.047 4.340 -0.003 0.000 0.253 213 L C -1.732 175.153 176.870 0.026 0.000 1.070 213 L CA -0.456 54.526 54.840 0.236 0.000 0.871 213 L CB 2.498 44.711 42.059 0.255 0.000 1.487 213 L HN -0.185 nan 8.230 nan 0.000 0.408 214 V N 2.914 122.897 119.914 0.115 0.000 2.577 214 V HA 0.405 4.523 4.120 -0.003 0.000 0.294 214 V C -0.877 175.292 176.094 0.124 0.000 1.052 214 V CA -0.371 61.967 62.300 0.062 0.000 0.891 214 V CB 1.480 33.328 31.823 0.041 0.000 1.017 214 V HN 0.566 nan 8.190 nan 0.000 0.436 215 L N 5.521 126.743 121.223 -0.001 0.000 2.290 215 L HA 0.701 5.039 4.340 -0.003 0.000 0.284 215 L C -0.253 176.613 176.870 -0.006 0.000 1.078 215 L CA -0.057 54.755 54.840 -0.046 0.000 0.815 215 L CB 1.484 43.440 42.059 -0.173 0.000 1.162 215 L HN 0.450 nan 8.230 nan 0.000 0.435 216 V N 2.517 122.465 119.914 0.057 0.000 2.709 216 V HA 0.522 4.640 4.120 -0.003 0.000 0.308 216 V C -0.636 175.535 176.094 0.128 0.000 1.062 216 V CA -0.816 61.567 62.300 0.138 0.000 0.901 216 V CB 2.051 34.073 31.823 0.332 0.000 1.003 216 V HN 0.808 nan 8.190 nan 0.000 0.425 217 N N 1.683 120.448 118.700 0.108 0.000 2.265 217 N HA 0.864 5.602 4.740 -0.003 0.000 0.300 217 N C -0.910 174.661 175.510 0.102 0.000 1.148 217 N CA -0.190 52.911 53.050 0.086 0.000 0.772 217 N CB 2.573 41.073 38.487 0.021 0.000 1.434 217 N HN 0.916 nan 8.380 nan 0.000 0.481 218 T N -0.006 114.589 114.554 0.068 0.000 2.923 218 T HA 0.584 4.932 4.350 -0.003 0.000 0.311 218 T C -0.760 173.957 174.700 0.029 0.000 1.183 218 T CA -0.743 61.383 62.100 0.043 0.000 1.020 218 T CB 0.621 69.484 68.868 -0.010 0.000 1.165 218 T HN 0.375 nan 8.240 nan 0.000 0.482 219 I N 2.098 122.733 120.570 0.109 0.000 2.569 219 I HA 0.498 4.665 4.170 -0.003 0.000 0.290 219 I C -1.728 174.610 176.117 0.368 0.000 1.088 219 I CA -1.095 60.314 61.300 0.181 0.000 1.047 219 I CB 2.476 40.553 38.000 0.128 0.000 1.237 219 I HN 0.795 nan 8.210 nan 0.000 0.421 220 Y N 7.059 127.511 120.300 0.253 0.000 2.346 220 Y HA 0.611 5.159 4.550 -0.003 0.000 0.332 220 Y C -1.835 174.265 175.900 0.334 0.000 0.985 220 Y CA -1.055 57.194 58.100 0.249 0.000 1.112 220 Y CB 1.729 40.221 38.460 0.053 0.000 1.170 220 Y HN 0.467 nan 8.280 nan 0.000 0.447 221 F N 6.450 126.113 119.950 -0.478 0.000 2.551 221 F HA 0.748 5.272 4.527 -0.004 0.000 0.316 221 F C -1.769 173.625 175.800 -0.677 0.000 1.089 221 F CA -0.764 57.036 58.000 -0.332 0.000 0.915 221 F CB 1.656 40.663 39.000 0.013 0.000 1.186 221 F HN 0.456 nan 8.300 nan 0.000 0.456 222 K N 3.785 123.275 120.400 -1.516 0.000 2.588 222 K HA 0.700 5.018 4.320 -0.003 0.000 0.250 222 K C -1.370 174.358 176.600 -1.454 0.000 0.972 222 K CA -0.523 54.982 56.287 -1.302 0.000 0.821 222 K CB 1.853 34.090 32.500 -0.438 0.000 1.249 222 K HN 1.014 nan 8.250 nan 0.000 0.442 223 G N 3.175 111.108 108.800 -1.444 0.000 2.660 223 G HA2 0.570 4.528 3.960 -0.003 0.000 0.294 223 G HA3 0.570 4.528 3.960 -0.003 0.000 0.294 223 G C -1.610 173.160 174.900 -0.217 0.000 1.369 223 G CA -0.808 43.820 45.100 -0.787 0.000 0.912 223 G HN 0.438 nan 8.290 nan 0.000 0.479 224 L N 0.344 121.617 121.223 0.083 0.000 2.322 224 L HA 0.433 4.771 4.340 -0.003 0.000 0.279 224 L C -0.377 176.686 176.870 0.322 0.000 1.036 224 L CA -0.820 54.093 54.840 0.120 0.000 0.807 224 L CB 1.785 43.903 42.059 0.098 0.000 1.226 224 L HN 0.600 nan 8.230 nan 0.000 0.433 225 W N 2.765 124.229 121.300 0.273 0.000 2.308 225 W HA 0.057 4.716 4.660 -0.000 0.000 0.324 225 W C 1.409 177.984 176.519 0.094 0.000 1.387 225 W CA -0.477 56.943 57.345 0.124 0.000 1.250 225 W CB 0.695 30.223 29.460 0.115 0.000 1.257 225 W HN 0.590 nan 8.180 nan 0.000 0.554 226 K N 1.661 122.265 120.400 0.340 0.000 2.152 226 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 226 K C 0.024 176.687 176.600 0.104 0.000 1.048 226 K CA 1.385 57.782 56.287 0.183 0.000 0.933 226 K CB 0.075 32.653 32.500 0.130 0.000 0.721 226 K HN 0.307 nan 8.250 nan 0.000 0.447 227 S N 0.871 116.633 115.700 0.104 0.000 2.721 227 S HA 0.230 4.698 4.470 -0.003 0.000 0.264 227 S C -1.390 173.197 174.600 -0.020 0.000 1.161 227 S CA -1.205 56.983 58.200 -0.018 0.000 1.113 227 S CB 1.332 64.419 63.200 -0.188 0.000 1.079 227 S HN 0.348 nan 8.310 nan 0.000 0.479 228 K N 1.441 121.884 120.400 0.072 0.000 2.098 228 K HA 0.700 5.018 4.320 -0.003 0.000 0.261 228 K C -1.065 175.532 176.600 -0.005 0.000 0.987 228 K CA -0.638 55.746 56.287 0.162 0.000 0.916 228 K CB 0.488 33.197 32.500 0.349 0.000 1.039 228 K HN 0.284 nan 8.250 nan 0.000 0.455 229 F N 0.517 120.489 119.950 0.036 0.000 2.406 229 F HA 0.252 4.776 4.527 -0.005 0.000 0.327 229 F C 0.916 176.751 175.800 0.058 0.000 1.153 229 F CA -0.618 57.380 58.000 -0.003 0.000 1.218 229 F CB 1.322 40.303 39.000 -0.031 0.000 1.215 229 F HN 0.551 nan 8.300 nan 0.000 0.570 230 S N 1.791 117.631 115.700 0.234 0.000 2.478 230 S HA 0.401 4.868 4.470 -0.003 0.000 0.312 230 S C -1.879 172.809 174.600 0.147 0.000 1.094 230 S CA -1.762 56.537 58.200 0.164 0.000 1.081 230 S CB 1.264 64.533 63.200 0.116 0.000 1.007 230 S HN 0.248 nan 8.310 nan 0.000 0.475 231 P HA -0.219 nan 4.420 nan 0.000 0.219 231 P C 0.952 178.296 177.300 0.073 0.000 1.145 231 P CA 1.477 64.628 63.100 0.086 0.000 0.813 231 P CB -0.046 31.695 31.700 0.069 0.000 0.771 232 E N -0.871 119.374 120.200 0.076 0.000 2.150 232 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 232 E C 1.425 178.061 176.600 0.061 0.000 0.985 232 E CA 0.965 57.401 56.400 0.060 0.000 0.814 232 E CB -0.833 28.901 29.700 0.056 0.000 0.752 232 E HN 0.218 nan 8.360 nan 0.000 0.466 233 N N 1.079 119.838 118.700 0.100 0.000 2.422 233 N HA -0.023 4.715 4.740 -0.003 0.000 0.181 233 N C 0.083 175.647 175.510 0.090 0.000 1.080 233 N CA 1.046 54.161 53.050 0.110 0.000 0.893 233 N CB 0.100 38.752 38.487 0.274 0.000 0.973 233 N HN 0.322 nan 8.380 nan 0.000 0.456 234 T N -0.265 114.342 114.554 0.088 0.000 2.916 234 T HA 0.413 4.761 4.350 -0.003 0.000 0.303 234 T C 0.248 174.966 174.700 0.030 0.000 1.025 234 T CA -0.344 61.791 62.100 0.058 0.000 1.142 234 T CB 1.242 70.137 68.868 0.045 0.000 0.947 234 T HN -0.022 nan 8.240 nan 0.000 0.544 235 R N 1.053 121.566 120.500 0.023 0.000 2.621 235 R HA 0.484 4.822 4.340 -0.003 0.000 0.284 235 R C -0.509 175.802 176.300 0.019 0.000 0.998 235 R CA -0.819 55.291 56.100 0.016 0.000 0.895 235 R CB 2.177 32.481 30.300 0.008 0.000 1.195 235 R HN 0.667 nan 8.270 nan 0.000 0.450 236 K N 1.450 121.859 120.400 0.014 0.000 2.237 236 K HA 0.258 4.576 4.320 -0.003 0.000 0.270 236 K C -0.619 175.992 176.600 0.018 0.000 1.015 236 K CA 0.021 56.316 56.287 0.013 0.000 0.949 236 K CB 0.862 33.367 32.500 0.007 0.000 0.976 236 K HN 0.516 nan 8.250 nan 0.000 0.472 237 E N 1.938 122.152 120.200 0.022 0.000 2.422 237 E HA 0.163 4.511 4.350 -0.003 0.000 0.280 237 E C -1.881 174.736 176.600 0.030 0.000 1.091 237 E CA -0.755 55.661 56.400 0.027 0.000 0.849 237 E CB 0.630 30.355 29.700 0.041 0.000 1.353 237 E HN 0.450 nan 8.360 nan 0.000 0.449 238 L N 2.928 124.156 121.223 0.009 0.000 2.654 238 L HA 0.309 4.647 4.340 -0.003 0.000 0.271 238 L C -1.118 175.718 176.870 -0.057 0.000 1.169 238 L CA 0.511 55.315 54.840 -0.061 0.000 0.947 238 L CB -0.170 41.881 42.059 -0.014 0.000 1.232 238 L HN 0.470 nan 8.230 nan 0.000 0.486 239 F N 5.650 125.434 119.950 -0.278 0.000 2.445 239 F HA 0.441 4.966 4.527 -0.003 0.000 0.348 239 F C -0.984 174.612 175.800 -0.341 0.000 1.125 239 F CA -0.576 57.295 58.000 -0.215 0.000 0.983 239 F CB 0.628 39.556 39.000 -0.121 0.000 1.198 239 F HN 0.331 nan 8.300 nan 0.000 0.436 240 Y N 5.043 124.967 120.300 -0.627 0.000 2.310 240 Y HA 0.463 5.011 4.550 -0.003 0.000 0.326 240 Y C 0.239 175.896 175.900 -0.404 0.000 1.151 240 Y CA -0.361 57.510 58.100 -0.382 0.000 1.195 240 Y CB 1.163 39.444 38.460 -0.298 0.000 1.210 240 Y HN 0.428 nan 8.280 nan 0.000 0.483 241 K N 1.223 121.662 120.400 0.066 0.000 2.280 241 K HA 0.774 5.092 4.320 -0.003 0.000 0.234 241 K C -0.781 175.863 176.600 0.074 0.000 1.028 241 K CA -1.330 55.022 56.287 0.108 0.000 0.882 241 K CB 1.266 33.861 32.500 0.157 0.000 1.194 241 K HN 0.657 nan 8.250 nan 0.000 0.458 242 A N 2.729 125.589 122.820 0.066 0.000 2.473 242 A HA 0.038 4.356 4.320 -0.003 0.000 0.282 242 A C 0.716 178.324 177.584 0.039 0.000 1.163 242 A CA 0.782 52.843 52.037 0.039 0.000 0.827 242 A CB -0.700 18.321 19.000 0.036 0.000 1.098 242 A HN 0.956 nan 8.150 nan 0.000 0.515 243 D N 1.177 121.594 120.400 0.029 0.000 3.028 243 D HA -0.185 4.453 4.640 -0.003 0.000 0.211 243 D C 0.357 176.684 176.300 0.044 0.000 1.136 243 D CA 2.127 56.143 54.000 0.027 0.000 0.987 243 D CB -1.625 39.184 40.800 0.016 0.000 1.128 243 D HN 1.114 nan 8.370 nan 0.000 0.406 244 G N 0.383 109.219 108.800 0.060 0.000 2.451 244 G HA2 0.455 4.412 3.960 -0.003 0.000 0.303 244 G HA3 0.455 4.412 3.960 -0.003 0.000 0.303 244 G C 0.563 175.515 174.900 0.087 0.000 1.166 244 G CA 0.126 45.265 45.100 0.066 0.000 0.884 244 G HN 0.454 nan 8.290 nan 0.000 0.514 245 E N -0.185 120.057 120.200 0.069 0.000 3.876 245 E HA 0.088 4.436 4.350 -0.003 0.000 0.398 245 E C 0.194 176.812 176.600 0.029 0.000 1.531 245 E CA 0.184 56.626 56.400 0.070 0.000 2.239 245 E CB -0.421 29.304 29.700 0.042 0.000 1.198 245 E HN 0.349 nan 8.360 nan 0.000 0.720 246 S N -1.111 114.550 115.700 -0.064 0.000 2.638 246 S HA 0.669 5.137 4.470 -0.003 0.000 0.298 246 S C 0.142 174.672 174.600 -0.117 0.000 1.111 246 S CA -0.492 57.558 58.200 -0.251 0.000 1.027 246 S CB 0.926 63.775 63.200 -0.584 0.000 1.064 246 S HN 0.862 nan 8.310 nan 0.000 0.525 247 c N -0.816 117.729 118.600 -0.092 0.000 3.236 247 c HA 0.908 5.475 4.570 -0.003 0.000 0.312 247 c C -0.074 174.009 174.090 -0.011 0.000 1.374 247 c CA -0.915 55.403 56.329 -0.019 0.000 1.455 247 c CB 1.005 43.528 42.510 0.020 0.000 1.834 247 c HN 0.792 nan 8.230 nan 0.000 0.460 248 S N 0.173 115.866 115.700 -0.012 0.000 2.475 248 S HA 0.806 5.273 4.470 -0.003 0.000 0.298 248 S C -0.293 174.299 174.600 -0.013 0.000 1.119 248 S CA 0.074 58.270 58.200 -0.007 0.000 1.085 248 S CB 0.794 63.987 63.200 -0.012 0.000 1.028 248 S HN 1.686 nan 8.310 nan 0.000 0.489 249 A N 3.266 126.089 122.820 0.005 0.000 2.386 249 A HA 0.743 5.061 4.320 -0.003 0.000 0.311 249 A C -0.502 177.082 177.584 0.001 0.000 1.068 249 A CA -0.646 51.381 52.037 -0.018 0.000 0.743 249 A CB 1.602 20.583 19.000 -0.032 0.000 1.258 249 A HN 0.661 nan 8.150 nan 0.000 0.429 250 S N 2.823 118.519 115.700 -0.007 0.000 2.423 250 S HA 0.408 4.876 4.470 -0.003 0.000 0.317 250 S C -0.220 174.376 174.600 -0.006 0.000 1.065 250 S CA -0.345 57.855 58.200 0.000 0.000 1.111 250 S CB 0.111 63.310 63.200 -0.001 0.000 0.968 250 S HN 0.629 nan 8.310 nan 0.000 0.474 251 M N 4.228 123.831 119.600 0.006 0.000 2.157 251 M HA 0.393 4.871 4.480 -0.003 0.000 0.354 251 M C -0.226 176.064 176.300 -0.017 0.000 1.170 251 M CA 0.044 55.345 55.300 0.001 0.000 1.060 251 M CB 1.107 33.742 32.600 0.059 0.000 1.615 251 M HN 0.474 nan 8.290 nan 0.000 0.460 252 M N 3.091 122.631 119.600 -0.101 0.000 2.291 252 M HA 0.363 4.841 4.480 -0.003 0.000 0.324 252 M C -0.830 175.498 176.300 0.047 0.000 1.148 252 M CA -0.427 54.808 55.300 -0.108 0.000 1.104 252 M CB 0.904 33.161 32.600 -0.573 0.000 1.483 252 M HN 0.541 nan 8.290 nan 0.000 0.467 253 Y N 1.563 121.911 120.300 0.080 0.000 2.492 253 Y HA 0.547 5.093 4.550 -0.006 0.000 0.346 253 Y C -1.334 174.596 175.900 0.051 0.000 0.997 253 Y CA -0.597 57.462 58.100 -0.069 0.000 1.025 253 Y CB 1.685 39.984 38.460 -0.268 0.000 1.263 253 Y HN 0.781 nan 8.280 nan 0.000 0.454 254 Q N 3.254 122.417 119.800 -1.061 0.000 2.578 254 Q HA 0.467 4.805 4.340 -0.003 0.000 0.284 254 Q C -2.174 173.303 176.000 -0.871 0.000 0.960 254 Q CA -1.113 54.096 55.803 -0.990 0.000 0.809 254 Q CB 2.357 30.642 28.738 -0.755 0.000 1.462 254 Q HN 0.753 nan 8.270 nan 0.000 0.392 255 E N 0.263 120.153 120.200 -0.518 0.000 2.248 255 E HA 0.779 5.127 4.350 -0.003 0.000 0.267 255 E C -1.047 175.524 176.600 -0.048 0.000 0.877 255 E CA -0.647 55.612 56.400 -0.235 0.000 0.759 255 E CB 1.853 31.469 29.700 -0.140 0.000 1.182 255 E HN 0.932 nan 8.360 nan 0.000 0.418 256 G N 2.536 111.402 108.800 0.110 0.000 2.349 256 G HA2 0.165 4.123 3.960 -0.003 0.000 0.294 256 G HA3 0.165 4.123 3.960 -0.003 0.000 0.294 256 G C -1.560 173.333 174.900 -0.013 0.000 1.380 256 G CA -0.985 44.117 45.100 0.003 0.000 0.811 256 G HN 0.387 nan 8.290 nan 0.000 0.519 257 K N 0.453 120.663 120.400 -0.315 0.000 2.284 257 K HA 0.549 4.866 4.320 -0.003 0.000 0.287 257 K C -1.299 174.996 176.600 -0.508 0.000 1.081 257 K CA 0.083 56.227 56.287 -0.238 0.000 0.910 257 K CB 0.829 33.224 32.500 -0.174 0.000 1.088 257 K HN 0.257 nan 8.250 nan 0.000 0.478 258 F N 0.417 120.339 119.950 -0.047 0.000 2.603 258 F HA 0.391 4.916 4.527 -0.004 0.000 0.317 258 F C 0.586 176.409 175.800 0.039 0.000 1.066 258 F CA -1.214 56.771 58.000 -0.025 0.000 0.941 258 F CB 1.422 40.388 39.000 -0.058 0.000 1.291 258 F HN 0.161 nan 8.300 nan 0.000 0.472 259 R N 1.755 122.400 120.500 0.242 0.000 2.325 259 R HA 0.201 4.539 4.340 -0.003 0.000 0.323 259 R C -1.326 175.113 176.300 0.233 0.000 1.177 259 R CA -0.153 56.056 56.100 0.181 0.000 1.018 259 R CB 0.105 30.483 30.300 0.129 0.000 1.070 259 R HN 0.612 nan 8.270 nan 0.000 0.495 260 Y N 1.797 122.143 120.300 0.076 0.000 2.650 260 Y HA 0.612 5.157 4.550 -0.009 0.000 0.331 260 Y C -0.867 175.046 175.900 0.022 0.000 1.082 260 Y CA -1.478 56.646 58.100 0.041 0.000 1.171 260 Y CB 1.705 40.183 38.460 0.031 0.000 1.326 260 Y HN 0.377 nan 8.280 nan 0.000 0.513 261 R N 2.433 122.252 120.500 -1.135 0.000 2.808 261 R HA 0.263 4.600 4.340 -0.003 0.000 0.254 261 R C -2.005 173.666 176.300 -1.049 0.000 1.145 261 R CA -0.605 54.937 56.100 -0.930 0.000 1.066 261 R CB 0.914 31.001 30.300 -0.355 0.000 1.268 261 R HN 0.819 nan 8.270 nan 0.000 0.447 262 R N 4.718 124.765 120.500 -0.754 0.000 2.248 262 R HA 0.301 4.639 4.340 -0.003 0.000 0.337 262 R C 0.335 176.495 176.300 -0.234 0.000 1.106 262 R CA -0.429 55.456 56.100 -0.358 0.000 0.959 262 R CB 0.290 30.529 30.300 -0.102 0.000 1.075 262 R HN 0.487 nan 8.270 nan 0.000 0.480 263 V N 1.951 121.708 119.914 -0.261 0.000 3.781 263 V HA 0.570 4.688 4.120 -0.003 0.000 0.271 263 V C 0.667 176.726 176.094 -0.058 0.000 0.951 263 V CA -0.416 61.791 62.300 -0.155 0.000 0.896 263 V CB 0.116 31.791 31.823 -0.247 0.000 1.224 263 V HN 0.788 nan 8.190 nan 0.000 0.403 264 A N -0.736 122.107 122.820 0.038 0.000 2.531 264 A HA 0.297 4.615 4.320 -0.003 0.000 0.236 264 A C 0.853 178.456 177.584 0.031 0.000 1.062 264 A CA 0.877 52.948 52.037 0.057 0.000 0.760 264 A CB -0.932 18.134 19.000 0.111 0.000 0.995 264 A HN 1.276 nan 8.150 nan 0.000 0.501 265 E N -0.052 120.163 120.200 0.025 0.000 3.628 265 E HA -0.260 4.088 4.350 -0.003 0.000 0.309 265 E C 0.929 177.530 176.600 0.001 0.000 0.839 265 E CA 1.305 57.716 56.400 0.018 0.000 1.123 265 E CB -1.657 28.062 29.700 0.033 0.000 1.568 265 E HN 2.392 nan 8.360 nan 0.000 0.440 266 G N -0.354 108.438 108.800 -0.013 0.000 2.141 266 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.242 266 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.242 266 G C 0.220 175.097 174.900 -0.037 0.000 0.982 266 G CA 0.453 45.542 45.100 -0.017 0.000 0.662 266 G HN 0.229 nan 8.290 nan 0.000 0.527 267 T N 1.487 115.995 114.554 -0.077 0.000 2.851 267 T HA 0.453 4.801 4.350 -0.003 0.000 0.298 267 T C 0.529 175.107 174.700 -0.204 0.000 0.977 267 T CA 0.278 62.294 62.100 -0.141 0.000 1.126 267 T CB 1.067 69.803 68.868 -0.220 0.000 0.916 267 T HN 0.452 nan 8.240 nan 0.000 0.529 268 Q N 1.659 121.383 119.800 -0.127 0.000 2.235 268 Q HA 0.611 4.949 4.340 -0.003 0.000 0.250 268 Q C -0.921 174.990 176.000 -0.149 0.000 0.909 268 Q CA -0.767 55.001 55.803 -0.058 0.000 0.910 268 Q CB 1.680 30.549 28.738 0.218 0.000 1.223 268 Q HN 0.372 nan 8.270 nan 0.000 0.432 269 V N 3.503 123.308 119.914 -0.181 0.000 2.524 269 V HA 0.410 4.528 4.120 -0.003 0.000 0.297 269 V C -1.250 174.884 176.094 0.066 0.000 1.035 269 V CA -0.671 61.544 62.300 -0.143 0.000 0.867 269 V CB 1.543 33.187 31.823 -0.298 0.000 1.004 269 V HN 0.546 nan 8.190 nan 0.000 0.426 270 L N 3.736 125.061 121.223 0.170 0.000 2.386 270 L HA 0.697 5.035 4.340 -0.003 0.000 0.271 270 L C -0.501 176.463 176.870 0.157 0.000 0.993 270 L CA 0.020 54.991 54.840 0.218 0.000 0.819 270 L CB 2.118 44.266 42.059 0.149 0.000 1.294 270 L HN 0.728 nan 8.230 nan 0.000 0.414 271 E N 4.549 124.849 120.200 0.167 0.000 2.165 271 E HA 0.513 4.861 4.350 -0.003 0.000 0.266 271 E C -1.701 175.015 176.600 0.194 0.000 0.889 271 E CA -0.612 55.891 56.400 0.172 0.000 0.756 271 E CB 1.182 30.982 29.700 0.165 0.000 1.131 271 E HN 0.637 nan 8.360 nan 0.000 0.411 272 L N 6.856 128.166 121.223 0.144 0.000 2.353 272 L HA 0.468 4.805 4.340 -0.003 0.000 0.270 272 L C -2.293 174.643 176.870 0.109 0.000 1.003 272 L CA -1.976 52.921 54.840 0.095 0.000 0.862 272 L CB 1.189 43.133 42.059 -0.193 0.000 1.221 272 L HN 0.350 nan 8.230 nan 0.000 0.430 273 P HA 0.358 nan 4.420 nan 0.000 0.278 273 P C -0.939 176.436 177.300 0.124 0.000 1.266 273 P CA -0.323 62.872 63.100 0.160 0.000 0.807 273 P CB 0.930 32.728 31.700 0.163 0.000 1.094 274 F N -0.490 119.664 119.950 0.340 0.000 2.497 274 F HA 0.387 4.913 4.527 -0.002 0.000 0.331 274 F C 2.050 177.981 175.800 0.218 0.000 1.060 274 F CA -0.505 57.684 58.000 0.315 0.000 0.989 274 F CB 0.857 40.036 39.000 0.298 0.000 1.245 274 F HN 0.203 nan 8.300 nan 0.000 0.486 275 K N 1.090 121.720 120.400 0.383 0.000 2.127 275 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 275 K C 1.238 177.967 176.600 0.214 0.000 1.047 275 K CA 1.374 57.801 56.287 0.234 0.000 0.927 275 K CB -0.399 32.208 32.500 0.179 0.000 0.716 275 K HN 0.777 nan 8.250 nan 0.000 0.450 276 G N 1.237 110.198 108.800 0.268 0.000 3.316 276 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.255 276 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.255 276 G C 0.135 175.192 174.900 0.261 0.000 0.880 276 G CA -0.262 44.974 45.100 0.226 0.000 1.956 276 G HN 0.210 nan 8.290 nan 0.000 0.634 277 D N 1.560 122.090 120.400 0.215 0.000 2.332 277 D HA -0.170 4.467 4.640 -0.003 0.000 0.209 277 D C 1.576 177.978 176.300 0.169 0.000 0.988 277 D CA 1.386 55.500 54.000 0.190 0.000 0.912 277 D CB 0.232 41.109 40.800 0.129 0.000 0.899 277 D HN 0.597 nan 8.370 nan 0.000 0.477 278 D N -0.295 120.196 120.400 0.151 0.000 2.348 278 D HA -0.082 4.556 4.640 -0.003 0.000 0.216 278 D C 1.001 177.383 176.300 0.138 0.000 0.970 278 D CA 0.259 54.331 54.000 0.119 0.000 0.889 278 D CB 0.220 41.073 40.800 0.089 0.000 0.912 278 D HN 0.301 nan 8.370 nan 0.000 0.524 279 I N 0.536 121.228 120.570 0.203 0.000 2.545 279 I HA 0.298 4.466 4.170 -0.003 0.000 0.292 279 I C -0.103 176.263 176.117 0.415 0.000 1.040 279 I CA -0.592 60.849 61.300 0.233 0.000 1.068 279 I CB 2.344 40.442 38.000 0.162 0.000 1.251 279 I HN -0.127 nan 8.210 nan 0.000 0.424 280 T N 3.012 117.793 114.554 0.378 0.000 2.864 280 T HA 0.622 4.970 4.350 -0.003 0.000 0.299 280 T C -0.897 174.056 174.700 0.422 0.000 1.166 280 T CA -0.878 61.468 62.100 0.410 0.000 1.007 280 T CB 2.132 71.154 68.868 0.257 0.000 1.219 280 T HN 0.584 nan 8.240 nan 0.000 0.506 281 M N 2.894 122.725 119.600 0.386 0.000 2.125 281 M HA 0.612 5.090 4.480 -0.003 0.000 0.321 281 M C -1.840 174.638 176.300 0.298 0.000 0.983 281 M CA -0.757 54.782 55.300 0.397 0.000 0.934 281 M CB 1.212 34.110 32.600 0.498 0.000 1.542 281 M HN 0.605 nan 8.290 nan 0.000 0.424 282 V N 6.366 126.468 119.914 0.313 0.000 2.427 282 V HA 0.484 4.602 4.120 -0.003 0.000 0.286 282 V C -0.183 176.081 176.094 0.283 0.000 1.034 282 V CA -0.673 61.790 62.300 0.271 0.000 0.893 282 V CB 1.588 33.555 31.823 0.240 0.000 0.982 282 V HN 0.802 nan 8.190 nan 0.000 0.452 283 L N 5.680 127.044 121.223 0.234 0.000 2.317 283 L HA 0.639 4.977 4.340 -0.003 0.000 0.281 283 L C -0.886 176.109 176.870 0.208 0.000 1.024 283 L CA -0.559 54.429 54.840 0.246 0.000 0.810 283 L CB 1.956 44.248 42.059 0.388 0.000 1.240 283 L HN 0.497 nan 8.230 nan 0.000 0.427 284 I N 4.298 124.980 120.570 0.187 0.000 2.439 284 I HA 0.319 4.487 4.170 -0.003 0.000 0.283 284 I C -0.624 175.584 176.117 0.151 0.000 1.023 284 I CA 0.003 61.352 61.300 0.081 0.000 1.100 284 I CB 1.612 39.624 38.000 0.020 0.000 1.238 284 I HN 0.328 nan 8.210 nan 0.000 0.445 285 L N 7.947 129.236 121.223 0.109 0.000 2.298 285 L HA 0.641 4.979 4.340 -0.003 0.000 0.284 285 L C -2.486 174.406 176.870 0.037 0.000 1.013 285 L CA -1.970 52.947 54.840 0.127 0.000 0.824 285 L CB 0.866 42.983 42.059 0.097 0.000 1.221 285 L HN 0.239 nan 8.230 nan 0.000 0.418 286 P HA 0.048 nan 4.420 nan 0.000 0.275 286 P C -0.530 176.781 177.300 0.018 0.000 1.228 286 P CA -0.525 62.590 63.100 0.025 0.000 0.786 286 P CB 0.770 32.502 31.700 0.053 0.000 0.927 287 K N 4.099 124.502 120.400 0.004 0.000 2.511 287 K HA -0.026 4.292 4.320 -0.003 0.000 0.277 287 K C -1.866 174.735 176.600 0.002 0.000 1.025 287 K CA -0.872 55.416 56.287 0.001 0.000 1.112 287 K CB -0.651 31.849 32.500 0.000 0.000 0.859 287 K HN 0.339 nan 8.250 nan 0.000 0.485 288 P HA -0.192 nan 4.420 nan 0.000 0.260 288 P C -0.175 177.117 177.300 -0.014 0.000 1.147 288 P CA 0.982 64.073 63.100 -0.015 0.000 0.758 288 P CB 0.398 32.082 31.700 -0.027 0.000 0.744 289 E N 0.680 120.872 120.200 -0.014 0.000 4.086 289 E HA -0.295 4.053 4.350 -0.003 0.000 0.363 289 E C -0.296 176.303 176.600 -0.003 0.000 0.616 289 E CA 1.010 57.401 56.400 -0.015 0.000 1.293 289 E CB -1.199 28.487 29.700 -0.024 0.000 1.747 289 E HN 0.586 nan 8.360 nan 0.000 0.405 290 K N 1.671 122.075 120.400 0.006 0.000 2.237 290 K HA 0.260 4.578 4.320 -0.003 0.000 0.270 290 K C -0.341 176.273 176.600 0.025 0.000 1.015 290 K CA 0.354 56.649 56.287 0.014 0.000 0.949 290 K CB 1.328 33.839 32.500 0.018 0.000 0.976 290 K HN 0.088 nan 8.250 nan 0.000 0.472 291 S N 3.707 119.422 115.700 0.025 0.000 2.465 291 S HA 0.057 4.525 4.470 -0.003 0.000 0.280 291 S C 1.302 175.931 174.600 0.048 0.000 1.232 291 S CA -0.786 57.433 58.200 0.031 0.000 1.066 291 S CB -0.087 63.126 63.200 0.021 0.000 0.929 291 S HN 0.576 nan 8.310 nan 0.000 0.494 292 L N 5.384 126.643 121.223 0.061 0.000 2.187 292 L HA 0.081 4.419 4.340 -0.003 0.000 0.213 292 L C 2.476 179.401 176.870 0.091 0.000 1.100 292 L CA 1.859 56.752 54.840 0.088 0.000 0.765 292 L CB -1.515 40.605 42.059 0.102 0.000 0.904 292 L HN 0.650 nan 8.230 nan 0.000 0.437 293 A N 0.995 123.851 122.820 0.060 0.000 1.927 293 A HA -0.271 4.047 4.320 -0.003 0.000 0.220 293 A C 2.326 179.939 177.584 0.049 0.000 1.185 293 A CA 2.401 54.463 52.037 0.041 0.000 0.639 293 A CB -0.540 18.467 19.000 0.012 0.000 0.820 293 A HN 0.640 nan 8.150 nan 0.000 0.451 294 K N -0.465 119.969 120.400 0.056 0.000 1.965 294 K HA -0.086 4.232 4.320 -0.003 0.000 0.214 294 K C 1.825 178.482 176.600 0.095 0.000 1.046 294 K CA 1.508 57.831 56.287 0.060 0.000 0.944 294 K CB -1.011 31.523 32.500 0.056 0.000 0.726 294 K HN 0.217 nan 8.250 nan 0.000 0.441 295 V N 2.592 122.588 119.914 0.136 0.000 2.236 295 V HA -0.344 3.774 4.120 -0.003 0.000 0.255 295 V C 2.345 178.573 176.094 0.223 0.000 1.068 295 V CA 2.316 64.746 62.300 0.217 0.000 1.044 295 V CB -0.808 31.156 31.823 0.235 0.000 0.653 295 V HN 0.390 nan 8.190 nan 0.000 0.448 296 E N -0.087 120.238 120.200 0.208 0.000 2.058 296 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 296 E C 2.265 178.954 176.600 0.148 0.000 0.997 296 E CA 1.521 58.067 56.400 0.243 0.000 0.801 296 E CB -0.294 29.562 29.700 0.259 0.000 0.746 296 E HN 0.599 nan 8.360 nan 0.000 0.450 297 K N 0.736 121.182 120.400 0.076 0.000 2.211 297 K HA -0.175 4.143 4.320 -0.003 0.000 0.204 297 K C 1.787 178.397 176.600 0.017 0.000 1.047 297 K CA 1.523 57.820 56.287 0.017 0.000 0.935 297 K CB -0.038 32.460 32.500 -0.003 0.000 0.728 297 K HN 0.314 nan 8.250 nan 0.000 0.452 298 E N 0.511 120.739 120.200 0.047 0.000 2.476 298 E HA 0.052 4.400 4.350 -0.003 0.000 0.196 298 E C -0.140 176.459 176.600 -0.002 0.000 1.029 298 E CA -0.198 56.215 56.400 0.021 0.000 0.896 298 E CB 0.060 29.782 29.700 0.035 0.000 1.012 298 E HN 0.167 nan 8.360 nan 0.000 0.475 299 L N 3.114 124.360 121.223 0.037 0.000 2.562 299 L HA 0.073 4.411 4.340 -0.003 0.000 0.271 299 L C 0.259 177.108 176.870 -0.034 0.000 1.167 299 L CA 0.523 55.371 54.840 0.015 0.000 0.917 299 L CB 0.365 42.505 42.059 0.135 0.000 1.187 299 L HN 0.212 nan 8.230 nan 0.000 0.482 300 T N 0.673 115.155 114.554 -0.121 0.000 2.903 300 T HA 0.448 4.796 4.350 -0.003 0.000 0.299 300 T C -2.185 172.413 174.700 -0.170 0.000 1.093 300 T CA -1.821 60.209 62.100 -0.118 0.000 1.002 300 T CB 2.199 70.998 68.868 -0.114 0.000 1.127 300 T HN 0.177 nan 8.240 nan 0.000 0.488 301 P HA -0.095 nan 4.420 nan 0.000 0.220 301 P C 1.252 178.449 177.300 -0.172 0.000 1.148 301 P CA 1.095 64.111 63.100 -0.142 0.000 0.803 301 P CB 0.119 31.761 31.700 -0.096 0.000 0.782 302 E N -0.161 119.943 120.200 -0.160 0.000 2.047 302 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 302 E C 2.076 178.524 176.600 -0.254 0.000 0.987 302 E CA 1.006 57.312 56.400 -0.157 0.000 0.799 302 E CB -1.280 28.352 29.700 -0.112 0.000 0.752 302 E HN 0.061 nan 8.360 nan 0.000 0.449 303 V N 2.159 121.862 119.914 -0.352 0.000 2.332 303 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 303 V C 2.536 178.055 176.094 -0.959 0.000 1.055 303 V CA 1.603 63.535 62.300 -0.615 0.000 1.038 303 V CB -0.597 30.831 31.823 -0.658 0.000 0.651 303 V HN 0.183 nan 8.190 nan 0.000 0.450 304 L N -0.636 120.158 121.223 -0.715 0.000 1.976 304 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 304 L C 2.654 179.380 176.870 -0.241 0.000 1.071 304 L CA 1.917 56.449 54.840 -0.513 0.000 0.746 304 L CB -0.782 41.050 42.059 -0.377 0.000 0.890 304 L HN 0.297 nan 8.230 nan 0.000 0.432 305 Q N 0.364 120.048 119.800 -0.193 0.000 2.197 305 Q HA -0.278 4.060 4.340 -0.003 0.000 0.207 305 Q C 1.974 177.938 176.000 -0.058 0.000 0.984 305 Q CA 1.954 57.706 55.803 -0.085 0.000 0.869 305 Q CB -0.148 28.555 28.738 -0.060 0.000 0.906 305 Q HN 0.474 nan 8.270 nan 0.000 0.426 306 E N -1.449 118.671 120.200 -0.133 0.000 2.047 306 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 306 E C 1.377 178.015 176.600 0.063 0.000 0.987 306 E CA 1.263 57.618 56.400 -0.075 0.000 0.799 306 E CB -0.213 29.394 29.700 -0.156 0.000 0.752 306 E HN 0.448 nan 8.360 nan 0.000 0.449 307 W N 1.029 122.305 121.300 -0.039 0.000 2.317 307 W HA -0.221 4.440 4.660 0.001 0.000 0.318 307 W C 2.210 178.704 176.519 -0.042 0.000 1.227 307 W CA 0.836 58.153 57.345 -0.046 0.000 1.269 307 W CB -1.340 28.089 29.460 -0.052 0.000 1.155 307 W HN 0.217 nan 8.180 nan 0.000 0.484 308 L N 0.080 121.426 121.223 0.205 0.000 1.963 308 L HA -0.290 4.048 4.340 -0.003 0.000 0.220 308 L C 2.074 178.992 176.870 0.080 0.000 1.076 308 L CA 1.882 56.789 54.840 0.112 0.000 0.772 308 L CB -1.243 40.858 42.059 0.070 0.000 0.892 308 L HN -0.113 nan 8.230 nan 0.000 0.435 309 D N -0.528 119.910 120.400 0.063 0.000 2.357 309 D HA -0.197 4.441 4.640 -0.003 0.000 0.216 309 D C 1.924 178.250 176.300 0.044 0.000 0.973 309 D CA 1.094 55.121 54.000 0.044 0.000 0.912 309 D CB -0.019 40.800 40.800 0.031 0.000 0.900 309 D HN 0.447 nan 8.370 nan 0.000 0.501 310 E N -0.842 119.393 120.200 0.058 0.000 2.431 310 E HA 0.144 4.492 4.350 -0.003 0.000 0.200 310 E C 0.333 176.943 176.600 0.017 0.000 0.995 310 E CA -0.224 56.200 56.400 0.040 0.000 0.915 310 E CB 0.483 30.216 29.700 0.056 0.000 0.930 310 E HN 0.171 nan 8.360 nan 0.000 0.496 311 L N 2.422 123.661 121.223 0.026 0.000 2.540 311 L HA 0.019 4.357 4.340 -0.003 0.000 0.276 311 L C 0.144 177.033 176.870 0.031 0.000 1.212 311 L CA 0.910 55.761 54.840 0.018 0.000 0.893 311 L CB 0.230 42.320 42.059 0.051 0.000 1.138 311 L HN 0.076 nan 8.230 nan 0.000 0.491 312 E N 2.372 122.593 120.200 0.036 0.000 2.288 312 E HA 0.276 4.623 4.350 -0.003 0.000 0.268 312 E C -1.038 175.612 176.600 0.083 0.000 0.885 312 E CA -0.878 55.551 56.400 0.049 0.000 0.767 312 E CB 2.382 32.106 29.700 0.040 0.000 1.220 312 E HN 0.484 nan 8.360 nan 0.000 0.427 313 E N 2.637 122.877 120.200 0.067 0.000 2.360 313 E HA 0.291 4.639 4.350 -0.003 0.000 0.269 313 E C -0.963 175.686 176.600 0.082 0.000 1.022 313 E CA 0.019 56.461 56.400 0.070 0.000 0.887 313 E CB 0.670 30.386 29.700 0.027 0.000 0.990 313 E HN 0.434 nan 8.360 nan 0.000 0.426 314 M N 4.223 123.888 119.600 0.107 0.000 2.471 314 M HA 0.296 4.774 4.480 -0.003 0.000 0.284 314 M C -1.693 174.661 176.300 0.091 0.000 1.203 314 M CA -0.678 54.682 55.300 0.101 0.000 0.915 314 M CB 1.775 34.465 32.600 0.150 0.000 1.734 314 M HN 0.413 nan 8.290 nan 0.000 0.485 315 M N 6.081 125.712 119.600 0.051 0.000 2.188 315 M HA 0.503 4.981 4.480 -0.003 0.000 0.354 315 M C -0.903 175.414 176.300 0.029 0.000 1.342 315 M CA -0.155 55.168 55.300 0.037 0.000 1.117 315 M CB 0.163 32.769 32.600 0.011 0.000 1.670 315 M HN 0.746 nan 8.290 nan 0.000 0.466 316 L N 1.396 122.642 121.223 0.037 0.000 2.720 316 L HA 0.743 5.081 4.340 -0.003 0.000 0.261 316 L C -1.609 175.216 176.870 -0.076 0.000 1.046 316 L CA -1.030 53.780 54.840 -0.051 0.000 0.886 316 L CB 1.854 43.804 42.059 -0.180 0.000 1.493 316 L HN 0.267 nan 8.230 nan 0.000 0.407 317 V N 1.949 121.805 119.914 -0.096 0.000 2.370 317 V HA 0.487 4.605 4.120 -0.003 0.000 0.283 317 V C 0.068 176.109 176.094 -0.088 0.000 1.023 317 V CA -0.493 61.758 62.300 -0.082 0.000 0.857 317 V CB 1.682 33.581 31.823 0.127 0.000 0.985 317 V HN 0.519 nan 8.190 nan 0.000 0.443 318 V N 3.489 123.263 119.914 -0.234 0.000 2.370 318 V HA 0.463 4.581 4.120 -0.003 0.000 0.279 318 V C -0.544 175.522 176.094 -0.046 0.000 1.029 318 V CA -0.744 61.444 62.300 -0.188 0.000 0.870 318 V CB 0.807 32.398 31.823 -0.386 0.000 0.984 318 V HN 0.857 nan 8.190 nan 0.000 0.451 319 H N 5.179 124.231 119.070 -0.030 0.000 2.661 319 H HA 0.686 5.242 4.556 0.000 0.000 0.290 319 H C -0.166 175.127 175.328 -0.058 0.000 1.082 319 H CA -0.168 55.893 56.048 0.021 0.000 1.234 319 H CB 1.266 31.035 29.762 0.012 0.000 1.387 319 H HN 0.817 nan 8.280 nan 0.000 0.476 320 M N 4.495 124.080 119.600 -0.025 0.000 2.530 320 M HA 0.623 5.101 4.480 -0.003 0.000 0.307 320 M C -3.036 173.157 176.300 -0.178 0.000 1.161 320 M CA -1.939 53.281 55.300 -0.135 0.000 0.903 320 M CB 2.597 35.102 32.600 -0.159 0.000 1.711 320 M HN 0.160 nan 8.290 nan 0.000 0.451 321 P HA 0.305 nan 4.420 nan 0.000 0.284 321 P C -1.785 175.611 177.300 0.161 0.000 1.258 321 P CA -0.452 62.649 63.100 0.002 0.000 0.824 321 P CB 0.772 32.436 31.700 -0.059 0.000 1.038 322 R N 3.626 124.170 120.500 0.074 0.000 2.296 322 R HA 0.474 4.812 4.340 -0.003 0.000 0.327 322 R C -0.926 175.441 176.300 0.112 0.000 1.137 322 R CA -0.250 55.868 56.100 0.030 0.000 1.020 322 R CB -0.744 29.538 30.300 -0.030 0.000 1.110 322 R HN 0.500 nan 8.270 nan 0.000 0.499 323 F N 1.078 120.974 119.950 -0.089 0.000 2.789 323 F HA 0.619 5.145 4.527 -0.003 0.000 0.319 323 F C -1.605 174.099 175.800 -0.159 0.000 1.168 323 F CA -1.581 56.349 58.000 -0.117 0.000 0.934 323 F CB 0.980 39.902 39.000 -0.129 0.000 1.375 323 F HN 0.377 nan 8.300 nan 0.000 0.480 324 R N 1.583 121.992 120.500 -0.151 0.000 2.740 324 R HA 0.887 5.225 4.340 -0.003 0.000 0.273 324 R C -2.018 174.220 176.300 -0.105 0.000 0.998 324 R CA -0.802 55.085 56.100 -0.356 0.000 0.900 324 R CB 2.597 32.674 30.300 -0.371 0.000 1.223 324 R HN 1.217 nan 8.270 nan 0.000 0.466 325 I N -0.873 119.528 120.570 -0.281 0.000 2.722 325 I HA 0.530 4.697 4.170 -0.003 0.000 0.292 325 I C -1.414 174.606 176.117 -0.160 0.000 1.267 325 I CA -0.840 60.389 61.300 -0.117 0.000 1.036 325 I CB 2.702 40.712 38.000 0.017 0.000 1.281 325 I HN 0.534 nan 8.210 nan 0.000 0.423 326 E N 3.592 123.800 120.200 0.013 0.000 2.207 326 E HA 0.590 4.937 4.350 -0.003 0.000 0.270 326 E C -1.582 175.156 176.600 0.231 0.000 0.927 326 E CA -0.579 55.905 56.400 0.140 0.000 0.799 326 E CB 2.306 32.099 29.700 0.155 0.000 1.172 326 E HN 0.693 nan 8.360 nan 0.000 0.404 327 D N -0.212 120.389 120.400 0.334 0.000 2.855 327 D HA 0.538 5.176 4.640 -0.003 0.000 0.241 327 D C -1.009 175.544 176.300 0.422 0.000 1.277 327 D CA -0.243 54.008 54.000 0.418 0.000 0.918 327 D CB 1.634 42.764 40.800 0.549 0.000 1.462 327 D HN 0.477 nan 8.370 nan 0.000 0.559 328 G N 1.461 110.510 108.800 0.416 0.000 2.563 328 G HA2 0.796 4.753 3.960 -0.003 0.000 0.302 328 G HA3 0.796 4.753 3.960 -0.003 0.000 0.302 328 G C -1.262 173.933 174.900 0.492 0.000 1.301 328 G CA -0.837 44.442 45.100 0.300 0.000 0.965 328 G HN 0.458 nan 8.290 nan 0.000 0.480 329 F N -0.828 119.304 119.950 0.304 0.000 2.822 329 F HA 0.636 5.161 4.527 -0.003 0.000 0.323 329 F C -0.383 175.668 175.800 0.418 0.000 1.133 329 F CA -1.172 57.015 58.000 0.312 0.000 0.941 329 F CB 0.530 39.677 39.000 0.245 0.000 1.263 329 F HN 0.753 nan 8.300 nan 0.000 0.451 330 S N 0.853 116.904 115.700 0.585 0.000 2.608 330 S HA 0.643 5.111 4.470 -0.003 0.000 0.261 330 S C 0.094 174.950 174.600 0.428 0.000 1.314 330 S CA -0.133 58.297 58.200 0.383 0.000 0.992 330 S CB 0.874 64.248 63.200 0.290 0.000 0.935 330 S HN 0.799 nan 8.310 nan 0.000 0.564 331 L N 1.197 122.566 121.223 0.244 0.000 2.993 331 L HA 0.351 4.689 4.340 -0.003 0.000 0.264 331 L C 2.154 179.100 176.870 0.126 0.000 1.154 331 L CA -0.254 54.807 54.840 0.369 0.000 0.972 331 L CB -0.437 41.880 42.059 0.431 0.000 1.373 331 L HN 0.699 nan 8.230 nan 0.000 0.564 332 K N 1.748 122.089 120.400 -0.099 0.000 2.000 332 K HA -0.253 4.065 4.320 -0.003 0.000 0.218 332 K C 2.022 178.339 176.600 -0.471 0.000 1.053 332 K CA 2.545 58.481 56.287 -0.586 0.000 0.946 332 K CB 0.028 32.215 32.500 -0.520 0.000 0.723 332 K HN 0.396 nan 8.250 nan 0.000 0.446 333 E N 0.761 120.826 120.200 -0.226 0.000 2.038 333 E HA -0.274 4.074 4.350 -0.003 0.000 0.195 333 E C 2.017 178.522 176.600 -0.158 0.000 1.000 333 E CA 1.701 58.002 56.400 -0.165 0.000 0.803 333 E CB -0.629 29.019 29.700 -0.087 0.000 0.750 333 E HN 0.513 nan 8.360 nan 0.000 0.448 334 Q N 1.095 120.814 119.800 -0.135 0.000 2.050 334 Q HA -0.023 4.314 4.340 -0.003 0.000 0.202 334 Q C 2.591 178.449 176.000 -0.237 0.000 0.980 334 Q CA 1.525 57.193 55.803 -0.226 0.000 0.840 334 Q CB -0.522 27.986 28.738 -0.384 0.000 0.898 334 Q HN 0.282 nan 8.270 nan 0.000 0.424 335 L N 0.194 121.379 121.223 -0.063 0.000 2.201 335 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 335 L C 2.448 179.287 176.870 -0.052 0.000 1.105 335 L CA 1.074 55.910 54.840 -0.007 0.000 0.775 335 L CB -0.430 41.722 42.059 0.155 0.000 0.913 335 L HN 0.283 nan 8.230 nan 0.000 0.440 336 Q N 0.093 119.816 119.800 -0.129 0.000 2.046 336 Q HA -0.203 4.135 4.340 -0.003 0.000 0.200 336 Q C 1.773 177.729 176.000 -0.074 0.000 0.975 336 Q CA 1.633 57.389 55.803 -0.079 0.000 0.836 336 Q CB -0.028 28.626 28.738 -0.141 0.000 0.896 336 Q HN 0.464 nan 8.270 nan 0.000 0.428 337 D N 0.001 120.327 120.400 -0.122 0.000 2.221 337 D HA -0.152 4.486 4.640 -0.003 0.000 0.204 337 D C 1.381 177.597 176.300 -0.141 0.000 0.982 337 D CA 1.120 55.062 54.000 -0.097 0.000 0.857 337 D CB -0.033 40.740 40.800 -0.045 0.000 0.934 337 D HN 0.276 nan 8.370 nan 0.000 0.475 338 M N -0.989 118.450 119.600 -0.267 0.000 2.561 338 M HA 0.124 4.602 4.480 -0.003 0.000 0.238 338 M C 1.060 177.298 176.300 -0.103 0.000 1.131 338 M CA 0.540 55.678 55.300 -0.271 0.000 1.046 338 M CB 0.668 33.041 32.600 -0.378 0.000 1.532 338 M HN 0.217 nan 8.290 nan 0.000 0.497 339 G N 0.633 109.405 108.800 -0.046 0.000 2.231 339 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.206 339 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.206 339 G C 0.131 175.062 174.900 0.052 0.000 0.996 339 G CA -0.578 44.523 45.100 0.002 0.000 0.645 339 G HN 0.368 nan 8.290 nan 0.000 0.498 340 L N 2.953 124.232 121.223 0.093 0.000 2.415 340 L HA 0.368 4.706 4.340 -0.003 0.000 0.269 340 L C 2.003 179.065 176.870 0.320 0.000 1.244 340 L CA 0.282 55.258 54.840 0.225 0.000 1.113 340 L CB 0.427 42.705 42.059 0.364 0.000 1.352 340 L HN 0.365 nan 8.230 nan 0.000 0.433 341 V N -0.801 119.238 119.914 0.209 0.000 2.627 341 V HA 0.002 4.120 4.120 -0.003 0.000 0.239 341 V C 1.731 177.952 176.094 0.211 0.000 1.077 341 V CA 0.448 62.874 62.300 0.209 0.000 1.103 341 V CB -0.232 31.655 31.823 0.106 0.000 0.802 341 V HN 0.495 nan 8.190 nan 0.000 0.482 342 D N 0.577 121.050 120.400 0.123 0.000 2.133 342 D HA -0.209 4.429 4.640 -0.003 0.000 0.192 342 D C 2.124 178.461 176.300 0.061 0.000 1.001 342 D CA 2.248 56.294 54.000 0.076 0.000 0.844 342 D CB -0.075 40.747 40.800 0.036 0.000 0.944 342 D HN 0.410 nan 8.370 nan 0.000 0.447 343 L N 0.310 121.538 121.223 0.008 0.000 2.081 343 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 343 L C 1.912 178.658 176.870 -0.207 0.000 1.080 343 L CA 1.582 56.323 54.840 -0.166 0.000 0.754 343 L CB -0.649 41.201 42.059 -0.348 0.000 0.893 343 L HN -0.015 nan 8.230 nan 0.000 0.433 344 F N -1.243 118.790 119.950 0.140 0.000 2.710 344 F HA 0.139 4.664 4.527 -0.003 0.000 0.298 344 F C 1.506 177.400 175.800 0.156 0.000 1.137 344 F CA 0.290 58.390 58.000 0.167 0.000 1.444 344 F CB -0.780 38.301 39.000 0.135 0.000 1.111 344 F HN 0.124 nan 8.300 nan 0.000 0.580 345 S N 1.124 116.947 115.700 0.205 0.000 2.430 345 S HA 0.263 4.731 4.470 -0.003 0.000 0.289 345 S C -1.894 172.706 174.600 -0.001 0.000 1.143 345 S CA -1.446 56.793 58.200 0.066 0.000 1.067 345 S CB 1.447 64.671 63.200 0.040 0.000 0.964 345 S HN -0.177 nan 8.310 nan 0.000 0.485 346 P HA -0.157 nan 4.420 nan 0.000 0.216 346 P C 1.459 178.706 177.300 -0.089 0.000 1.153 346 P CA 1.033 63.921 63.100 -0.352 0.000 0.858 346 P CB 0.139 31.413 31.700 -0.710 0.000 0.789 347 E N -0.065 120.079 120.200 -0.093 0.000 2.107 347 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 347 E C 1.075 177.667 176.600 -0.012 0.000 0.982 347 E CA 1.227 57.601 56.400 -0.043 0.000 0.809 347 E CB 0.090 29.762 29.700 -0.046 0.000 0.756 347 E HN 0.263 nan 8.360 nan 0.000 0.459 348 K N -0.322 120.079 120.400 0.001 0.000 2.402 348 K HA 0.165 4.483 4.320 -0.003 0.000 0.204 348 K C 0.518 177.130 176.600 0.020 0.000 1.056 348 K CA -0.127 56.166 56.287 0.011 0.000 1.069 348 K CB 0.996 33.503 32.500 0.011 0.000 0.888 348 K HN -0.176 nan 8.250 nan 0.000 0.546 349 S N 2.007 117.729 115.700 0.037 0.000 2.552 349 S HA 0.044 4.511 4.470 -0.003 0.000 0.289 349 S C -0.343 174.265 174.600 0.013 0.000 1.304 349 S CA 0.142 58.364 58.200 0.037 0.000 1.063 349 S CB 0.253 63.502 63.200 0.082 0.000 0.848 349 S HN 0.109 nan 8.310 nan 0.000 0.499 350 K N 5.255 125.651 120.400 -0.006 0.000 2.621 350 K HA 0.312 4.629 4.320 -0.003 0.000 0.233 350 K C -0.932 175.647 176.600 -0.034 0.000 0.972 350 K CA -0.219 56.058 56.287 -0.017 0.000 0.988 350 K CB 0.992 33.485 32.500 -0.012 0.000 1.187 350 K HN 0.576 nan 8.250 nan 0.000 0.471 351 L N 3.507 124.699 121.223 -0.052 0.000 3.168 351 L HA 0.196 4.534 4.340 -0.003 0.000 0.277 351 L C -1.441 175.364 176.870 -0.108 0.000 1.308 351 L CA -1.368 53.420 54.840 -0.086 0.000 0.976 351 L CB 0.534 42.526 42.059 -0.112 0.000 1.383 351 L HN 0.218 nan 8.230 nan 0.000 0.572 352 P HA -0.185 nan 4.420 nan 0.000 0.217 352 P C 1.229 178.468 177.300 -0.102 0.000 1.148 352 P CA 1.328 64.380 63.100 -0.079 0.000 0.828 352 P CB 0.105 31.777 31.700 -0.047 0.000 0.783 353 G N -1.085 107.651 108.800 -0.107 0.000 3.530 353 G HA2 0.295 4.253 3.960 -0.003 0.000 0.269 353 G HA3 0.295 4.253 3.960 -0.003 0.000 0.269 353 G C 0.900 175.645 174.900 -0.258 0.000 1.314 353 G CA -0.145 44.891 45.100 -0.107 0.000 1.441 353 G HN 0.263 nan 8.290 nan 0.000 0.595 354 I N -0.697 119.661 120.570 -0.352 0.000 3.650 354 I HA 0.154 4.322 4.170 -0.003 0.000 0.261 354 I C 0.661 176.615 176.117 -0.272 0.000 1.154 354 I CA 0.021 60.936 61.300 -0.643 0.000 1.418 354 I CB 0.397 37.915 38.000 -0.803 0.000 1.539 354 I HN 0.035 nan 8.210 nan 0.000 0.449 355 V N 0.624 120.369 119.914 -0.283 0.000 2.439 355 V HA 0.664 4.782 4.120 -0.003 0.000 0.282 355 V C 1.130 177.112 176.094 -0.186 0.000 1.039 355 V CA -0.195 61.899 62.300 -0.343 0.000 0.913 355 V CB 1.273 32.761 31.823 -0.559 0.000 0.983 355 V HN 0.302 nan 8.190 nan 0.000 0.460 356 A N 4.551 127.296 122.820 -0.124 0.000 1.881 356 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 356 A C 1.058 178.595 177.584 -0.078 0.000 1.215 356 A CA 2.082 54.079 52.037 -0.067 0.000 0.648 356 A CB -0.811 18.166 19.000 -0.039 0.000 0.832 356 A HN 1.012 nan 8.150 nan 0.000 0.455 357 E N -2.028 118.113 120.200 -0.099 0.000 2.113 357 E HA 0.479 4.827 4.350 -0.003 0.000 0.273 357 E C 0.402 176.946 176.600 -0.094 0.000 0.924 357 E CA -0.040 56.311 56.400 -0.082 0.000 0.764 357 E CB 1.068 30.729 29.700 -0.065 0.000 1.104 357 E HN 0.812 nan 8.360 nan 0.000 0.406 358 G N 3.211 111.966 108.800 -0.076 0.000 2.143 358 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.248 358 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.248 358 G C 0.495 175.346 174.900 -0.082 0.000 0.991 358 G CA 0.030 45.089 45.100 -0.069 0.000 0.689 358 G HN 0.459 nan 8.290 nan 0.000 0.522 359 R N 1.000 121.437 120.500 -0.104 0.000 3.072 359 R HA 0.259 4.597 4.340 -0.003 0.000 0.220 359 R C -0.120 176.134 176.300 -0.077 0.000 1.627 359 R CA 0.656 56.687 56.100 -0.115 0.000 1.079 359 R CB -0.339 29.872 30.300 -0.148 0.000 1.217 359 R HN 0.189 nan 8.270 nan 0.000 0.615 360 D N 2.439 122.804 120.400 -0.057 0.000 2.760 360 D HA 0.088 4.726 4.640 -0.003 0.000 0.314 360 D C -1.029 175.262 176.300 -0.014 0.000 1.464 360 D CA 0.007 53.987 54.000 -0.034 0.000 0.797 360 D CB 0.896 41.679 40.800 -0.028 0.000 1.149 360 D HN 0.565 nan 8.370 nan 0.000 0.455 361 D N 0.116 120.511 120.400 -0.007 0.000 3.709 361 D HA 0.095 4.733 4.640 -0.003 0.000 0.246 361 D C -0.564 175.776 176.300 0.066 0.000 1.445 361 D CA -0.265 53.757 54.000 0.037 0.000 0.861 361 D CB -0.961 39.861 40.800 0.037 0.000 1.433 361 D HN -0.028 nan 8.370 nan 0.000 0.723 362 L N 1.656 122.909 121.223 0.049 0.000 2.427 362 L HA 0.497 4.835 4.340 -0.003 0.000 0.264 362 L C -0.811 176.074 176.870 0.024 0.000 0.989 362 L CA -1.107 53.733 54.840 0.001 0.000 0.865 362 L CB 0.650 42.657 42.059 -0.087 0.000 1.209 362 L HN 0.193 nan 8.230 nan 0.000 0.430 363 Y N 1.212 121.484 120.300 -0.046 0.000 2.488 363 Y HA 0.767 5.314 4.550 -0.004 0.000 0.325 363 Y C -0.134 175.727 175.900 -0.065 0.000 1.204 363 Y CA -1.813 56.257 58.100 -0.050 0.000 1.229 363 Y CB 0.667 39.129 38.460 0.003 0.000 1.274 363 Y HN 0.075 nan 8.280 nan 0.000 0.493 364 V N 3.225 123.050 119.914 -0.149 0.000 2.389 364 V HA 0.077 4.195 4.120 -0.003 0.000 0.264 364 V C 0.933 177.063 176.094 0.060 0.000 1.049 364 V CA 0.578 62.755 62.300 -0.204 0.000 0.932 364 V CB 0.253 31.857 31.823 -0.365 0.000 1.011 364 V HN 1.080 nan 8.190 nan 0.000 0.475 365 S N 3.650 119.280 115.700 -0.115 0.000 2.345 365 S HA -0.050 4.418 4.470 -0.003 0.000 0.220 365 S C 0.546 175.280 174.600 0.223 0.000 1.031 365 S CA 0.973 59.249 58.200 0.128 0.000 0.996 365 S CB 0.070 63.280 63.200 0.017 0.000 0.882 365 S HN 0.751 nan 8.310 nan 0.000 0.445 366 D N -0.737 119.716 120.400 0.087 0.000 2.653 366 D HA 0.688 5.325 4.640 -0.003 0.000 0.258 366 D C -1.851 174.285 176.300 -0.275 0.000 1.252 366 D CA -0.062 53.900 54.000 -0.064 0.000 0.777 366 D CB 1.808 42.489 40.800 -0.197 0.000 1.339 366 D HN 0.446 nan 8.370 nan 0.000 0.422 367 A N 1.070 123.626 122.820 -0.440 0.000 2.393 367 A HA 0.767 5.085 4.320 -0.003 0.000 0.306 367 A C -1.546 175.653 177.584 -0.642 0.000 1.050 367 A CA -0.523 51.327 52.037 -0.312 0.000 0.724 367 A CB 0.677 19.849 19.000 0.287 0.000 1.248 367 A HN 0.284 nan 8.150 nan 0.000 0.424 368 F N 0.060 120.096 119.950 0.144 0.000 2.577 368 F HA 0.673 5.198 4.527 -0.004 0.000 0.318 368 F C 0.106 175.920 175.800 0.025 0.000 1.065 368 F CA -0.354 57.685 58.000 0.065 0.000 0.929 368 F CB 2.202 41.220 39.000 0.029 0.000 1.237 368 F HN 0.777 nan 8.300 nan 0.000 0.468 369 H N 1.109 120.134 119.070 -0.074 0.000 2.851 369 H HA 0.607 5.161 4.556 -0.004 0.000 0.372 369 H C -1.484 173.697 175.328 -0.244 0.000 1.158 369 H CA -0.810 55.090 56.048 -0.246 0.000 1.159 369 H CB 1.840 31.298 29.762 -0.507 0.000 1.757 369 H HN 0.563 nan 8.280 nan 0.000 0.546 370 K N 3.217 123.344 120.400 -0.454 0.000 2.589 370 K HA 0.636 4.954 4.320 -0.003 0.000 0.253 370 K C -2.015 174.552 176.600 -0.054 0.000 0.974 370 K CA -0.571 55.657 56.287 -0.098 0.000 0.835 370 K CB 1.581 34.074 32.500 -0.012 0.000 1.272 370 K HN 0.660 nan 8.250 nan 0.000 0.444 371 A N 3.296 126.268 122.820 0.254 0.000 2.401 371 A HA 0.795 5.113 4.320 -0.003 0.000 0.310 371 A C -1.803 176.132 177.584 0.585 0.000 1.075 371 A CA -0.641 51.673 52.037 0.461 0.000 0.746 371 A CB 0.980 20.298 19.000 0.531 0.000 1.277 371 A HN 0.585 nan 8.150 nan 0.000 0.425 372 F N 1.874 122.067 119.950 0.405 0.000 2.529 372 F HA 0.749 5.274 4.527 -0.003 0.000 0.320 372 F C -1.471 174.323 175.800 -0.010 0.000 1.118 372 F CA -1.246 56.856 58.000 0.170 0.000 0.915 372 F CB 1.815 40.864 39.000 0.082 0.000 1.161 372 F HN 0.537 nan 8.300 nan 0.000 0.445 373 L N 5.395 126.077 121.223 -0.902 0.000 2.438 373 L HA 0.588 4.926 4.340 -0.003 0.000 0.270 373 L C -1.680 174.526 176.870 -1.107 0.000 0.972 373 L CA -0.153 54.087 54.840 -1.000 0.000 0.831 373 L CB 1.964 43.105 42.059 -1.530 0.000 1.273 373 L HN 0.769 nan 8.230 nan 0.000 0.405 374 E N 3.641 123.382 120.200 -0.766 0.000 2.263 374 E HA 0.694 5.042 4.350 -0.003 0.000 0.268 374 E C -2.046 174.260 176.600 -0.489 0.000 0.884 374 E CA -0.641 55.383 56.400 -0.626 0.000 0.766 374 E CB 2.069 31.639 29.700 -0.216 0.000 1.196 374 E HN 0.469 nan 8.360 nan 0.000 0.416 375 V N 5.054 124.566 119.914 -0.670 0.000 2.588 375 V HA 0.562 4.680 4.120 -0.003 0.000 0.304 375 V C -0.498 175.489 176.094 -0.178 0.000 1.042 375 V CA -0.638 61.447 62.300 -0.358 0.000 0.877 375 V CB 1.639 33.240 31.823 -0.370 0.000 0.996 375 V HN 0.870 nan 8.190 nan 0.000 0.425 376 N N 2.658 121.375 118.700 0.028 0.000 3.344 376 N HA 0.315 5.053 4.740 -0.003 0.000 0.296 376 N C 0.352 176.020 175.510 0.262 0.000 1.571 376 N CA -0.747 52.339 53.050 0.059 0.000 0.844 376 N CB 0.983 39.477 38.487 0.011 0.000 1.718 376 N HN 0.253 nan 8.380 nan 0.000 0.589 377 E N -0.272 120.051 120.200 0.205 0.000 2.153 377 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 377 E C 0.712 177.626 176.600 0.522 0.000 0.988 377 E CA 1.599 58.219 56.400 0.366 0.000 0.811 377 E CB -0.044 29.800 29.700 0.240 0.000 0.746 377 E HN 0.614 nan 8.360 nan 0.000 0.466 378 E N -0.704 119.673 120.200 0.295 0.000 2.112 378 E HA 0.170 4.518 4.350 -0.003 0.000 0.190 378 E C 0.895 177.505 176.600 0.018 0.000 0.979 378 E CA 0.929 57.445 56.400 0.194 0.000 0.814 378 E CB 0.342 30.084 29.700 0.070 0.000 0.762 378 E HN 0.250 nan 8.360 nan 0.000 0.460 379 G N -1.246 107.352 108.800 -0.337 0.000 2.441 379 G HA2 0.334 4.292 3.960 -0.003 0.000 0.225 379 G HA3 0.334 4.292 3.960 -0.003 0.000 0.225 379 G C -1.198 173.268 174.900 -0.724 0.000 1.200 379 G CA -0.100 44.285 45.100 -1.192 0.000 0.947 379 G HN 0.031 nan 8.290 nan 0.000 0.484 380 S N -0.705 114.745 115.700 -0.417 0.000 2.569 380 S HA 0.697 5.165 4.470 -0.003 0.000 0.280 380 S C -1.655 172.800 174.600 -0.242 0.000 1.111 380 S CA -0.267 57.854 58.200 -0.132 0.000 0.887 380 S CB 1.912 65.244 63.200 0.220 0.000 1.095 380 S HN 0.819 nan 8.310 nan 0.000 0.476 381 E N 1.776 121.868 120.200 -0.180 0.000 2.287 381 E HA 0.638 4.986 4.350 -0.003 0.000 0.274 381 E C -1.491 175.037 176.600 -0.119 0.000 0.896 381 E CA -0.688 55.543 56.400 -0.282 0.000 0.788 381 E CB 1.537 31.103 29.700 -0.223 0.000 1.244 381 E HN 0.728 nan 8.360 nan 0.000 0.408 382 A N 2.692 125.384 122.820 -0.214 0.000 2.413 382 A HA 0.987 5.304 4.320 -0.003 0.000 0.307 382 A C -1.294 176.122 177.584 -0.280 0.000 1.087 382 A CA -0.072 51.757 52.037 -0.347 0.000 0.750 382 A CB 1.897 20.271 19.000 -1.044 0.000 1.296 382 A HN 0.682 nan 8.150 nan 0.000 0.423 383 A N -0.190 122.707 122.820 0.128 0.000 2.594 383 A HA 1.003 5.321 4.320 -0.003 0.000 0.295 383 A C -0.544 177.338 177.584 0.496 0.000 1.071 383 A CA 0.068 52.317 52.037 0.354 0.000 0.685 383 A CB 1.212 20.346 19.000 0.223 0.000 1.285 383 A HN 2.696 nan 8.150 nan 0.000 0.405 384 A N -0.092 122.967 122.820 0.397 0.000 2.610 384 A HA 0.946 5.264 4.320 -0.003 0.000 0.291 384 A C -0.648 176.952 177.584 0.026 0.000 1.086 384 A CA 0.130 52.276 52.037 0.181 0.000 0.677 384 A CB 1.158 20.304 19.000 0.243 0.000 1.278 384 A HN 2.178 nan 8.150 nan 0.000 0.414 385 S N -0.812 114.774 115.700 -0.189 0.000 2.533 385 S HA 0.778 5.246 4.470 -0.003 0.000 0.271 385 S C -1.295 173.187 174.600 -0.198 0.000 1.143 385 S CA -0.125 58.012 58.200 -0.106 0.000 0.891 385 S CB 1.756 64.948 63.200 -0.014 0.000 1.105 385 S HN 1.068 nan 8.310 nan 0.000 0.468 386 T N 2.938 117.491 114.554 -0.001 0.000 2.881 386 T HA 0.753 5.101 4.350 -0.003 0.000 0.291 386 T C -0.954 173.795 174.700 0.082 0.000 0.990 386 T CA -0.395 61.770 62.100 0.108 0.000 0.976 386 T CB 1.382 70.397 68.868 0.244 0.000 0.970 386 T HN 0.867 nan 8.240 nan 0.000 0.438 387 A N 3.185 126.063 122.820 0.096 0.000 2.375 387 A HA 0.686 5.004 4.320 -0.003 0.000 0.291 387 A C -0.441 177.152 177.584 0.014 0.000 1.160 387 A CA -0.635 51.439 52.037 0.061 0.000 0.747 387 A CB 0.794 19.852 19.000 0.097 0.000 1.170 387 A HN 0.677 nan 8.150 nan 0.000 0.458 388 V N 3.244 123.093 119.914 -0.110 0.000 2.408 388 V HA 0.383 4.501 4.120 -0.003 0.000 0.267 388 V C 0.549 176.561 176.094 -0.137 0.000 1.047 388 V CA -0.427 61.758 62.300 -0.191 0.000 0.937 388 V CB 1.032 32.602 31.823 -0.422 0.000 0.999 388 V HN 0.900 nan 8.190 nan 0.000 0.472 389 V N 6.740 126.587 119.914 -0.111 0.000 2.394 389 V HA 0.527 4.645 4.120 -0.003 0.000 0.282 389 V C -0.153 175.822 176.094 -0.198 0.000 1.031 389 V CA -0.443 61.778 62.300 -0.132 0.000 0.881 389 V CB 1.218 32.993 31.823 -0.080 0.000 0.982 389 V HN 0.643 nan 8.190 nan 0.000 0.451 390 I N 6.325 126.757 120.570 -0.230 0.000 2.352 390 I HA 0.445 4.613 4.170 -0.003 0.000 0.290 390 I C 1.128 177.026 176.117 -0.364 0.000 1.036 390 I CA 0.378 61.507 61.300 -0.285 0.000 1.336 390 I CB 0.342 38.230 38.000 -0.188 0.000 1.407 390 I HN 1.181 nan 8.210 nan 0.000 0.497 391 A N 4.585 127.018 122.820 -0.646 0.000 2.519 391 A HA -0.058 4.260 4.320 -0.003 0.000 0.297 391 A C 0.827 178.227 177.584 -0.306 0.000 1.472 391 A CA 0.864 52.491 52.037 -0.684 0.000 0.739 391 A CB -1.900 16.903 19.000 -0.329 0.000 1.096 391 A HN 1.072 nan 8.150 nan 0.000 0.414 392 G N -0.828 107.828 108.800 -0.240 0.000 3.122 392 G HA2 0.625 4.583 3.960 -0.003 0.000 0.180 392 G HA3 0.625 4.583 3.960 -0.003 0.000 0.180 392 G C -0.216 174.714 174.900 0.050 0.000 1.279 392 G CA -0.442 44.610 45.100 -0.080 0.000 0.987 392 G HN 0.760 nan 8.290 nan 0.000 0.589 393 R N 0.511 121.056 120.500 0.076 0.000 2.229 393 R HA 0.451 4.789 4.340 -0.003 0.000 0.328 393 R C 0.476 176.871 176.300 0.158 0.000 1.009 393 R CA -0.362 55.808 56.100 0.116 0.000 0.864 393 R CB 0.497 30.850 30.300 0.088 0.000 1.085 393 R HN 0.591 nan 8.270 nan 0.000 0.453 394 S N 3.953 119.754 115.700 0.168 0.000 2.562 394 S HA 0.380 4.848 4.470 -0.003 0.000 0.281 394 S C 0.213 174.905 174.600 0.154 0.000 1.333 394 S CA -0.601 57.700 58.200 0.168 0.000 1.052 394 S CB 0.078 63.366 63.200 0.146 0.000 0.884 394 S HN 0.608 nan 8.310 nan 0.000 0.506 406 R N 0.370 120.989 120.500 0.199 0.000 3.495 406 R HA -0.199 4.139 4.340 -0.003 0.000 0.116 406 R C -2.431 174.005 176.300 0.227 0.000 1.070 406 R CA 0.393 56.590 56.100 0.162 0.000 0.756 406 R CB -1.526 28.803 30.300 0.050 0.000 1.583 406 R HN 0.395 nan 8.270 nan 0.000 0.190 407 P HA -0.287 nan 4.420 nan 0.000 0.299 407 P C -0.368 177.069 177.300 0.229 0.000 1.970 407 P CA 0.807 64.002 63.100 0.158 0.000 1.766 407 P CB -0.172 31.592 31.700 0.106 0.000 0.236 408 F N -4.001 115.960 119.950 0.018 0.000 2.122 408 F HA -0.147 4.378 4.527 -0.003 0.000 0.483 408 F C -0.658 175.153 175.800 0.019 0.000 1.256 408 F CA 0.072 58.070 58.000 -0.002 0.000 1.544 408 F CB -1.025 37.933 39.000 -0.071 0.000 2.639 408 F HN 0.421 nan 8.300 nan 0.000 0.704 409 L N 5.567 126.581 121.223 -0.349 0.000 2.406 409 L HA 0.697 5.035 4.340 -0.003 0.000 0.272 409 L C -0.892 175.578 176.870 -0.667 0.000 0.980 409 L CA -0.999 53.593 54.840 -0.413 0.000 0.831 409 L CB 1.974 43.972 42.059 -0.101 0.000 1.253 409 L HN 0.402 nan 8.230 nan 0.000 0.406 410 V N 3.219 122.787 119.914 -0.576 0.000 2.715 410 V HA 0.562 4.680 4.120 -0.003 0.000 0.310 410 V C -1.077 174.818 176.094 -0.331 0.000 1.054 410 V CA -0.519 61.577 62.300 -0.341 0.000 0.928 410 V CB 2.264 33.984 31.823 -0.171 0.000 1.007 410 V HN 0.415 nan 8.190 nan 0.000 0.437 411 F N 3.691 123.702 119.950 0.103 0.000 2.730 411 F HA 0.541 5.065 4.527 -0.005 0.000 0.335 411 F C -0.259 175.661 175.800 0.199 0.000 1.212 411 F CA -0.388 57.697 58.000 0.141 0.000 1.016 411 F CB 1.571 40.632 39.000 0.101 0.000 1.290 411 F HN 0.204 nan 8.300 nan 0.000 0.495 412 I N 5.483 126.302 120.570 0.416 0.000 2.307 412 I HA 0.452 4.620 4.170 -0.003 0.000 0.289 412 I C -0.244 176.020 176.117 0.246 0.000 1.021 412 I CA -0.516 60.976 61.300 0.321 0.000 1.224 412 I CB 1.177 39.335 38.000 0.263 0.000 1.376 412 I HN 0.608 nan 8.210 nan 0.000 0.470 413 R N 4.799 125.422 120.500 0.204 0.000 2.807 413 R HA 0.507 4.845 4.340 -0.003 0.000 0.276 413 R C -0.745 175.613 176.300 0.097 0.000 0.979 413 R CA -0.836 55.347 56.100 0.139 0.000 0.928 413 R CB 2.262 32.642 30.300 0.133 0.000 1.191 413 R HN 0.303 nan 8.270 nan 0.000 0.471 414 E N 2.819 123.056 120.200 0.061 0.000 2.001 414 E HA 0.089 4.437 4.350 -0.003 0.000 0.279 414 E C 0.928 177.564 176.600 0.060 0.000 1.045 414 E CA -0.247 56.181 56.400 0.047 0.000 0.833 414 E CB 1.569 31.271 29.700 0.005 0.000 1.077 414 E HN 0.587 nan 8.360 nan 0.000 0.397 415 V N 6.867 126.827 119.914 0.077 0.000 2.219 415 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 415 V C -0.696 175.435 176.094 0.061 0.000 1.053 415 V CA 2.087 64.431 62.300 0.074 0.000 1.009 415 V CB -1.403 30.471 31.823 0.085 0.000 0.636 415 V HN 0.581 nan 8.190 nan 0.000 0.445 416 P HA -0.114 nan 4.420 nan 0.000 0.216 416 P C 1.744 179.073 177.300 0.047 0.000 1.153 416 P CA 1.515 64.638 63.100 0.039 0.000 0.848 416 P CB -0.100 31.616 31.700 0.028 0.000 0.787 417 L N -1.122 120.127 121.223 0.043 0.000 2.599 417 L HA 0.102 4.440 4.340 -0.003 0.000 0.230 417 L C 0.982 177.894 176.870 0.070 0.000 1.141 417 L CA 0.207 55.074 54.840 0.045 0.000 0.877 417 L CB -1.053 41.007 42.059 0.002 0.000 1.009 417 L HN 0.142 nan 8.230 nan 0.000 0.447 418 N N 1.462 120.211 118.700 0.081 0.000 2.716 418 N HA -0.155 4.583 4.740 -0.003 0.000 0.250 418 N C -0.601 174.935 175.510 0.043 0.000 1.033 418 N CA 0.653 53.754 53.050 0.084 0.000 0.727 418 N CB -0.336 38.249 38.487 0.164 0.000 0.950 418 N HN 0.346 nan 8.380 nan 0.000 0.541 419 T N -0.024 114.551 114.554 0.036 0.000 2.856 419 T HA 0.573 4.921 4.350 -0.003 0.000 0.283 419 T C 0.563 175.295 174.700 0.052 0.000 1.008 419 T CA -0.698 61.421 62.100 0.031 0.000 0.997 419 T CB 2.118 70.994 68.868 0.014 0.000 0.992 419 T HN 0.157 nan 8.240 nan 0.000 0.454 420 I N 3.103 123.718 120.570 0.074 0.000 2.301 420 I HA 0.230 4.398 4.170 -0.003 0.000 0.292 420 I C 0.940 177.092 176.117 0.060 0.000 1.046 420 I CA -0.504 60.871 61.300 0.124 0.000 1.282 420 I CB 0.567 38.685 38.000 0.197 0.000 1.409 420 I HN 0.670 nan 8.210 nan 0.000 0.484 421 I N 5.438 126.014 120.570 0.010 0.000 2.339 421 I HA -0.007 4.160 4.170 -0.003 0.000 0.245 421 I C 0.180 175.998 176.117 -0.498 0.000 1.096 421 I CA 1.278 62.439 61.300 -0.231 0.000 1.408 421 I CB 0.053 37.896 38.000 -0.261 0.000 1.092 421 I HN 0.318 nan 8.210 nan 0.000 0.423 422 F N 0.270 120.250 119.950 0.050 0.000 2.620 422 F HA 0.658 5.182 4.527 -0.004 0.000 0.320 422 F C -0.217 175.544 175.800 -0.065 0.000 1.069 422 F CA -1.004 56.952 58.000 -0.072 0.000 0.953 422 F CB 1.805 40.827 39.000 0.036 0.000 1.322 422 F HN -0.206 nan 8.300 nan 0.000 0.479 423 M N 0.800 120.358 119.600 -0.070 0.000 2.523 423 M HA 0.840 5.318 4.480 -0.003 0.000 0.287 423 M C -1.307 174.905 176.300 -0.146 0.000 1.160 423 M CA -0.346 54.811 55.300 -0.237 0.000 0.902 423 M CB 2.272 34.578 32.600 -0.490 0.000 1.752 423 M HN 0.829 nan 8.290 nan 0.000 0.504 424 G N 1.506 110.201 108.800 -0.175 0.000 2.489 424 G HA2 0.583 4.541 3.960 -0.003 0.000 0.305 424 G HA3 0.583 4.541 3.960 -0.003 0.000 0.305 424 G C -2.416 172.425 174.900 -0.098 0.000 1.311 424 G CA -1.009 44.136 45.100 0.075 0.000 0.813 424 G HN 0.877 nan 8.290 nan 0.000 0.480 425 R N 0.013 120.551 120.500 0.063 0.000 2.476 425 R HA 0.578 4.916 4.340 -0.003 0.000 0.305 425 R C -1.349 174.967 176.300 0.026 0.000 0.965 425 R CA -0.461 55.656 56.100 0.028 0.000 0.867 425 R CB 1.887 32.288 30.300 0.167 0.000 1.176 425 R HN 0.323 nan 8.270 nan 0.000 0.447 426 V N 4.507 124.408 119.914 -0.021 0.000 2.318 426 V HA 0.309 4.427 4.120 -0.003 0.000 0.271 426 V C 0.771 176.888 176.094 0.038 0.000 1.030 426 V CA -0.123 62.163 62.300 -0.023 0.000 0.844 426 V CB 1.009 32.771 31.823 -0.103 0.000 1.015 426 V HN 0.936 nan 8.190 nan 0.000 0.460 427 A N 4.406 127.230 122.820 0.006 0.000 2.348 427 A HA 0.298 4.616 4.320 -0.003 0.000 0.224 427 A C 0.736 178.297 177.584 -0.038 0.000 1.227 427 A CA 0.036 52.095 52.037 0.037 0.000 0.885 427 A CB -0.107 18.935 19.000 0.070 0.000 0.933 427 A HN 0.792 nan 8.150 nan 0.000 0.506 428 N N 0.027 118.617 118.700 -0.184 0.000 2.699 428 N HA 0.151 4.889 4.740 -0.003 0.000 0.271 428 N C -2.906 172.355 175.510 -0.415 0.000 1.216 428 N CA -1.002 51.852 53.050 -0.327 0.000 0.844 428 N CB 1.681 40.086 38.487 -0.137 0.000 1.462 428 N HN -0.136 nan 8.380 nan 0.000 0.555 429 P HA 0.160 nan 4.420 nan 0.000 0.251 429 P C 0.900 178.023 177.300 -0.294 0.000 1.223 429 P CA 0.331 63.149 63.100 -0.470 0.000 0.796 429 P CB -0.233 31.143 31.700 -0.540 0.000 1.068 430 c N -0.619 117.770 118.600 -0.351 0.000 2.525 430 c HA 0.389 4.957 4.570 -0.003 0.000 0.313 430 c C 1.104 175.136 174.090 -0.095 0.000 1.311 430 c CA -1.481 54.743 56.329 -0.174 0.000 1.725 430 c CB -2.220 40.210 42.510 -0.134 0.000 1.926 430 c HN 0.144 nan 8.230 nan 0.000 0.595 431 V N 0.324 120.187 119.914 -0.085 0.000 3.023 431 V HA -0.079 4.039 4.120 -0.003 0.000 0.274 431 V C 1.114 177.198 176.094 -0.017 0.000 1.534 431 V CA 0.140 62.419 62.300 -0.036 0.000 1.504 431 V CB -0.502 31.319 31.823 -0.004 0.000 0.849 431 V HN 0.747 nan 8.190 nan 0.000 0.493 432 K N 0.000 120.397 120.400 -0.005 0.000 2.780 432 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 432 K CA 0.000 56.290 56.287 0.006 0.000 0.838 432 K CB 0.000 32.510 32.500 0.016 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543