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 3dh4_1_D DATA FIRST_RESID 3 DATA SEQUENCE ?????????? ???????XXX XXXXXXXXXX XXXXXXXXXX XXXXAGKSLP DATA SEQUENCE WWAVGASLIA ANISAEQFIG MSGSGYSIGL AIASYEWMSA ITLIIVGKYF DATA SEQUENCE LPIFIEKGIY TIPEFVEKRF NKKLKTILAV FWISLYIFVN LTSVLYLGGL DATA SEQUENCE ALETILGIPL MYSILGLALF ALVYSIXXXX XXVVWTDVIQ VFFLVLGGFM DATA SEQUENCE TTYMAVSFIG GTDGWFAGVS KMVDAAPGHF EMILDQSNPQ YMNLPGIAVL DATA SEQUENCE IGGLWVANLY YWGFNQYIIQ RTLAAKSVSE AQKGIVFAAF LKLIVPFLVV DATA SEQUENCE LPGIAAYVIT SDPQLMASLG DIAATNLPSA ANADKAYPWL TQFLPVGVKG DATA SEQUENCE VVFAALAAAI VSSLASMLNS TATIFTMDIY KEYISPDSGD HKLVNVGRTA DATA SEQUENCE AVVALIIACL IAPMLGGIGQ AFQYIQEYTG LVSPGILAVF LLGLFWKKTT DATA SEQUENCE SKGAIIGVVA SIPFALFLKF MPLSMPFMDQ MLYTLLFTMV VIAFTSLSTS DATA SEQUENCE INDDDPKGIS VTSSMFVTDR SFNIAAYGIM IVLAVLYTLF WVLYK 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 3 ? HA 0.000 nan 9999.000 nan 0.000 0.000 3 ? C 0.000 9999.000 9999.000 0.004 0.000 0.000 3 ? CA 0.000 9999.000 9999.000 -0.004 0.000 0.000 3 ? CB 0.000 9999.000 9999.000 -0.003 0.000 0.000 48 G N 0.200 109.008 108.800 0.014 0.000 1.875 48 G HA2 0.412 4.374 3.960 0.004 0.000 0.218 48 G HA3 0.412 4.374 3.960 0.004 0.000 0.218 48 G C -0.989 173.919 174.900 0.014 0.000 1.648 48 G CA -0.661 44.452 45.100 0.022 0.000 0.941 48 G HN 0.676 nan 8.290 nan 0.000 0.689 49 K N 2.536 122.946 120.400 0.018 0.000 2.449 49 K HA 0.273 4.596 4.320 0.004 0.000 0.237 49 K C 1.206 177.805 176.600 -0.002 0.000 1.265 49 K CA 0.637 56.929 56.287 0.009 0.000 1.193 49 K CB -0.060 32.449 32.500 0.016 0.000 1.515 49 K HN 1.611 nan 8.250 nan 0.000 0.259 50 S N 0.067 115.762 115.700 -0.007 0.000 3.484 50 S HA -0.191 4.281 4.470 0.004 0.000 0.384 50 S C 0.155 174.732 174.600 -0.039 0.000 0.932 50 S CA -0.016 58.171 58.200 -0.021 0.000 1.293 50 S CB -2.121 61.062 63.200 -0.028 0.000 0.919 50 S HN 0.477 nan 8.310 nan 0.000 0.540 51 L N 1.709 122.918 121.223 -0.024 0.000 2.559 51 L HA 0.295 4.637 4.340 0.004 0.000 0.274 51 L C -1.222 175.596 176.870 -0.087 0.000 1.205 51 L CA -1.029 53.789 54.840 -0.037 0.000 0.907 51 L CB -0.450 41.614 42.059 0.010 0.000 1.153 51 L HN 0.382 nan 8.230 nan 0.000 0.490 52 P HA 0.105 nan 4.420 nan 0.000 0.287 52 P C 0.409 177.548 177.300 -0.268 0.000 1.292 52 P CA -0.706 62.237 63.100 -0.261 0.000 0.879 52 P CB 1.351 32.789 31.700 -0.437 0.000 1.214 53 W N 0.717 121.768 121.300 -0.414 0.000 2.292 53 W HA -0.359 4.304 4.660 0.004 0.000 0.346 53 W C 1.950 178.276 176.519 -0.322 0.000 1.772 53 W CA 2.738 59.859 57.345 -0.372 0.000 1.894 53 W CB -1.611 27.529 29.460 -0.533 0.000 0.923 53 W HN 0.602 nan 8.180 nan 0.000 0.467 54 W N -2.155 119.288 121.300 0.239 0.000 2.601 54 W HA 0.428 5.090 4.660 0.004 0.000 0.292 54 W C 2.094 178.637 176.519 0.040 0.000 1.153 54 W CA 1.558 58.765 57.345 -0.230 0.000 1.448 54 W CB -1.847 27.308 29.460 -0.508 0.000 1.113 54 W HN 0.124 nan 8.180 nan 0.000 0.548 55 A N 1.490 124.381 122.820 0.119 0.000 2.032 55 A HA -0.144 4.178 4.320 0.004 0.000 0.221 55 A C 2.016 179.721 177.584 0.202 0.000 1.165 55 A CA 2.623 54.793 52.037 0.222 0.000 0.645 55 A CB -1.111 17.938 19.000 0.082 0.000 0.807 55 A HN 0.247 nan 8.150 nan 0.000 0.453 56 V N -0.192 119.809 119.914 0.145 0.000 2.216 56 V HA -0.200 3.922 4.120 0.004 0.000 0.242 56 V C 2.894 179.149 176.094 0.269 0.000 1.042 56 V CA 2.174 64.572 62.300 0.164 0.000 0.991 56 V CB -1.655 30.230 31.823 0.102 0.000 0.633 56 V HN 0.566 nan 8.190 nan 0.000 0.449 57 G N -0.588 108.448 108.800 0.394 0.000 2.469 57 G HA2 -0.271 3.692 3.960 0.004 0.000 0.220 57 G HA3 -0.271 3.692 3.960 0.004 0.000 0.220 57 G C 1.757 176.902 174.900 0.408 0.000 1.136 57 G CA 1.384 46.753 45.100 0.449 0.000 0.759 57 G HN 0.669 nan 8.290 nan 0.000 0.562 58 A N 0.685 123.826 122.820 0.535 0.000 1.873 58 A HA -0.120 4.203 4.320 0.004 0.000 0.218 58 A C 2.664 180.426 177.584 0.296 0.000 1.193 58 A CA 2.579 54.867 52.037 0.419 0.000 0.629 58 A CB -1.040 18.226 19.000 0.443 0.000 0.826 58 A HN 0.500 nan 8.150 nan 0.000 0.447 59 S N -0.507 115.355 115.700 0.269 0.000 2.399 59 S HA -0.113 4.360 4.470 0.004 0.000 0.231 59 S C 1.853 176.588 174.600 0.225 0.000 1.022 59 S CA 1.530 59.863 58.200 0.223 0.000 0.983 59 S CB -0.630 62.684 63.200 0.190 0.000 0.803 59 S HN 0.494 nan 8.310 nan 0.000 0.480 60 L N 0.289 121.662 121.223 0.250 0.000 2.068 60 L HA 0.050 4.393 4.340 0.004 0.000 0.204 60 L C 2.379 179.449 176.870 0.333 0.000 1.076 60 L CA 0.489 55.500 54.840 0.286 0.000 0.753 60 L CB -0.792 41.461 42.059 0.323 0.000 0.910 60 L HN 0.227 nan 8.230 nan 0.000 0.439 61 I N 1.510 122.262 120.570 0.304 0.000 2.127 61 I HA -0.271 3.902 4.170 0.004 0.000 0.241 61 I C 3.007 179.278 176.117 0.257 0.000 1.075 61 I CA 1.751 63.221 61.300 0.284 0.000 1.334 61 I CB -1.415 36.702 38.000 0.196 0.000 1.040 61 I HN 0.230 nan 8.210 nan 0.000 0.405 62 A N 0.939 123.902 122.820 0.238 0.000 1.892 62 A HA -0.210 4.113 4.320 0.004 0.000 0.218 62 A C 2.550 180.263 177.584 0.215 0.000 1.188 62 A CA 2.556 54.726 52.037 0.222 0.000 0.631 62 A CB -0.958 18.170 19.000 0.214 0.000 0.822 62 A HN 0.446 nan 8.150 nan 0.000 0.447 63 A N 0.306 123.253 122.820 0.211 0.000 1.969 63 A HA -0.202 4.120 4.320 0.004 0.000 0.218 63 A C 2.038 179.739 177.584 0.194 0.000 1.169 63 A CA 1.701 53.850 52.037 0.186 0.000 0.635 63 A CB -0.785 18.312 19.000 0.162 0.000 0.810 63 A HN 0.782 nan 8.150 nan 0.000 0.445 64 N N -0.037 118.811 118.700 0.247 0.000 2.084 64 N HA -0.134 4.608 4.740 0.004 0.000 0.190 64 N C 0.386 176.040 175.510 0.240 0.000 1.030 64 N CA 0.923 54.145 53.050 0.287 0.000 0.849 64 N CB -0.227 38.529 38.487 0.449 0.000 1.012 64 N HN 0.277 nan 8.380 nan 0.000 0.423 65 I N 1.808 122.509 120.570 0.219 0.000 2.634 65 I HA 0.017 4.189 4.170 0.004 0.000 0.284 65 I C 0.969 177.206 176.117 0.199 0.000 1.124 65 I CA 0.332 61.743 61.300 0.186 0.000 1.417 65 I CB 0.985 39.096 38.000 0.185 0.000 1.396 65 I HN 0.401 nan 8.210 nan 0.000 0.571 66 S N 4.546 120.365 115.700 0.199 0.000 2.930 66 S HA 0.627 5.100 4.470 0.004 0.000 0.306 66 S C 0.542 175.274 174.600 0.220 0.000 1.238 66 S CA -0.024 58.295 58.200 0.198 0.000 1.000 66 S CB 0.849 64.150 63.200 0.169 0.000 1.342 66 S HN 0.496 nan 8.310 nan 0.000 0.575 67 A N 1.184 124.114 122.820 0.183 0.000 1.840 67 A HA 0.068 4.391 4.320 0.004 0.000 0.214 67 A C 1.839 179.535 177.584 0.187 0.000 1.198 67 A CA 1.621 53.766 52.037 0.181 0.000 0.608 67 A CB -1.648 17.440 19.000 0.146 0.000 0.839 67 A HN 0.885 nan 8.150 nan 0.000 0.443 68 E N 0.044 120.353 120.200 0.182 0.000 2.197 68 E HA -0.317 4.035 4.350 0.004 0.000 0.205 68 E C 2.091 178.840 176.600 0.247 0.000 1.029 68 E CA 1.652 58.180 56.400 0.212 0.000 0.828 68 E CB -0.343 29.449 29.700 0.153 0.000 0.737 68 E HN 0.686 nan 8.360 nan 0.000 0.464 69 Q N 0.008 119.904 119.800 0.160 0.000 2.008 69 Q HA -0.022 4.320 4.340 0.004 0.000 0.196 69 Q C 2.179 178.136 176.000 -0.071 0.000 0.973 69 Q CA 1.089 56.914 55.803 0.037 0.000 0.826 69 Q CB -0.543 28.180 28.738 -0.025 0.000 0.894 69 Q HN 0.350 nan 8.270 nan 0.000 0.439 70 F N 0.249 120.165 119.950 -0.056 0.000 2.407 70 F HA -0.010 4.520 4.527 0.004 0.000 0.299 70 F C 1.997 177.655 175.800 -0.236 0.000 1.097 70 F CA 0.632 58.501 58.000 -0.219 0.000 1.422 70 F CB 0.352 39.218 39.000 -0.223 0.000 1.067 70 F HN -0.020 nan 8.300 nan 0.000 0.539 71 I N -2.348 118.309 120.570 0.144 0.000 3.518 71 I HA 0.085 4.257 4.170 0.004 0.000 0.260 71 I C 2.606 178.808 176.117 0.140 0.000 1.148 71 I CA 0.780 62.174 61.300 0.157 0.000 1.440 71 I CB -1.016 37.083 38.000 0.164 0.000 1.485 71 I HN -0.051 nan 8.210 nan 0.000 0.456 72 G N 1.129 110.032 108.800 0.171 0.000 2.446 72 G HA2 -0.295 3.667 3.960 0.004 0.000 0.217 72 G HA3 -0.295 3.667 3.960 0.004 0.000 0.217 72 G C 1.674 176.635 174.900 0.102 0.000 1.168 72 G CA 1.002 46.237 45.100 0.225 0.000 0.771 72 G HN 0.212 nan 8.290 nan 0.000 0.551 73 M N 1.215 120.772 119.600 -0.072 0.000 2.193 73 M HA -0.023 4.460 4.480 0.004 0.000 0.265 73 M C 2.970 179.108 176.300 -0.269 0.000 1.071 73 M CA 1.721 56.723 55.300 -0.496 0.000 1.140 73 M CB 0.017 32.251 32.600 -0.609 0.000 1.369 73 M HN 0.378 nan 8.290 nan 0.000 0.423 74 S N -0.180 115.453 115.700 -0.111 0.000 2.374 74 S HA -0.127 4.345 4.470 0.004 0.000 0.227 74 S C 1.980 176.636 174.600 0.093 0.000 1.037 74 S CA 1.453 59.663 58.200 0.017 0.000 1.024 74 S CB -1.692 61.584 63.200 0.125 0.000 0.861 74 S HN 0.612 nan 8.310 nan 0.000 0.456 75 G N 0.249 109.109 108.800 0.100 0.000 2.471 75 G HA2 -0.068 3.894 3.960 0.004 0.000 0.219 75 G HA3 -0.068 3.894 3.960 0.004 0.000 0.219 75 G C 1.559 176.536 174.900 0.128 0.000 1.125 75 G CA 0.810 45.985 45.100 0.126 0.000 0.775 75 G HN 0.577 nan 8.290 nan 0.000 0.548 76 S N -0.086 115.634 115.700 0.033 0.000 2.406 76 S HA 0.082 4.555 4.470 0.004 0.000 0.224 76 S C 2.501 177.091 174.600 -0.018 0.000 1.030 76 S CA 1.160 59.361 58.200 0.001 0.000 0.958 76 S CB -0.386 62.732 63.200 -0.137 0.000 0.811 76 S HN 0.433 nan 8.310 nan 0.000 0.489 77 G N -0.336 108.428 108.800 -0.060 0.000 2.448 77 G HA2 -0.228 3.734 3.960 0.004 0.000 0.219 77 G HA3 -0.228 3.734 3.960 0.004 0.000 0.219 77 G C 1.174 176.111 174.900 0.061 0.000 1.127 77 G CA 0.886 45.948 45.100 -0.064 0.000 0.766 77 G HN 0.600 nan 8.290 nan 0.000 0.552 78 Y N 1.891 122.212 120.300 0.036 0.000 2.070 78 Y HA -0.175 4.377 4.550 0.004 0.000 0.280 78 Y C 3.076 179.060 175.900 0.140 0.000 1.148 78 Y CA 2.293 60.459 58.100 0.110 0.000 1.125 78 Y CB -0.160 38.377 38.460 0.128 0.000 0.975 78 Y HN 0.219 nan 8.280 nan 0.000 0.492 79 S N -0.382 115.484 115.700 0.276 0.000 2.414 79 S HA -0.005 4.468 4.470 0.004 0.000 0.227 79 S C 1.692 176.242 174.600 -0.083 0.000 1.022 79 S CA 1.550 59.850 58.200 0.167 0.000 0.958 79 S CB -0.071 63.247 63.200 0.198 0.000 0.797 79 S HN 0.474 nan 8.310 nan 0.000 0.493 80 I N -0.784 119.689 120.570 -0.163 0.000 3.366 80 I HA 0.393 4.566 4.170 0.004 0.000 0.267 80 I C 1.313 177.093 176.117 -0.561 0.000 1.149 80 I CA 0.452 61.540 61.300 -0.355 0.000 1.436 80 I CB -0.014 37.859 38.000 -0.211 0.000 1.379 80 I HN 0.408 nan 8.210 nan 0.000 0.460 81 G N 0.970 109.589 108.800 -0.302 0.000 2.384 81 G HA2 -0.225 3.737 3.960 0.004 0.000 0.200 81 G HA3 -0.225 3.737 3.960 0.004 0.000 0.200 81 G C 0.152 174.821 174.900 -0.385 0.000 1.205 81 G CA -0.082 44.841 45.100 -0.296 0.000 1.116 81 G HN 0.109 nan 8.290 nan 0.000 0.547 82 L N 1.191 122.106 121.223 -0.514 0.000 2.079 82 L HA 0.198 4.540 4.340 0.004 0.000 0.210 82 L C 3.367 179.980 176.870 -0.430 0.000 1.081 82 L CA 3.258 57.789 54.840 -0.515 0.000 0.752 82 L CB -0.947 40.756 42.059 -0.592 0.000 0.896 82 L HN 1.588 nan 8.230 nan 0.000 0.433 83 A N -0.554 122.049 122.820 -0.361 0.000 2.009 83 A HA -0.313 4.009 4.320 0.004 0.000 0.222 83 A C 2.347 179.800 177.584 -0.218 0.000 1.175 83 A CA 2.441 54.327 52.037 -0.251 0.000 0.651 83 A CB -1.044 17.821 19.000 -0.225 0.000 0.815 83 A HN 0.546 nan 8.150 nan 0.000 0.459 84 I N -0.965 119.456 120.570 -0.248 0.000 2.928 84 I HA -0.062 4.111 4.170 0.004 0.000 0.266 84 I C 2.448 178.403 176.117 -0.270 0.000 1.234 84 I CA 0.721 61.918 61.300 -0.171 0.000 1.483 84 I CB -0.038 37.846 38.000 -0.193 0.000 1.097 84 I HN 0.334 nan 8.210 nan 0.000 0.455 85 A N -0.285 122.224 122.820 -0.518 0.000 2.131 85 A HA -0.185 4.138 4.320 0.004 0.000 0.220 85 A C 2.333 179.411 177.584 -0.844 0.000 1.158 85 A CA 1.820 53.294 52.037 -0.937 0.000 0.665 85 A CB -0.601 17.445 19.000 -1.591 0.000 0.795 85 A HN 0.458 nan 8.150 nan 0.000 0.460 86 S N -1.211 114.287 115.700 -0.337 0.000 2.370 86 S HA -0.208 4.265 4.470 0.004 0.000 0.226 86 S C 1.661 176.197 174.600 -0.107 0.000 1.033 86 S CA 1.557 59.731 58.200 -0.042 0.000 1.011 86 S CB -0.617 62.570 63.200 -0.022 0.000 0.852 86 S HN 0.724 nan 8.310 nan 0.000 0.457 87 Y N 1.958 122.187 120.300 -0.118 0.000 2.151 87 Y HA -0.196 4.356 4.550 0.004 0.000 0.284 87 Y C 2.720 178.595 175.900 -0.042 0.000 1.166 87 Y CA 1.443 59.522 58.100 -0.035 0.000 1.163 87 Y CB -0.117 38.391 38.460 0.080 0.000 0.974 87 Y HN 0.183 nan 8.280 nan 0.000 0.511 88 E N -1.385 118.812 120.200 -0.004 0.000 2.046 88 E HA -0.174 4.178 4.350 0.004 0.000 0.190 88 E C 1.947 178.611 176.600 0.107 0.000 0.982 88 E CA 1.032 57.420 56.400 -0.020 0.000 0.800 88 E CB -0.616 28.973 29.700 -0.184 0.000 0.756 88 E HN 0.541 nan 8.360 nan 0.000 0.449 89 W N -0.084 121.233 121.300 0.028 0.000 2.467 89 W HA 0.053 4.716 4.660 0.004 0.000 0.275 89 W C 1.761 178.278 176.519 -0.003 0.000 1.239 89 W CA 0.405 57.775 57.345 0.041 0.000 1.266 89 W CB -0.465 29.072 29.460 0.128 0.000 1.112 89 W HN 0.087 nan 8.180 nan 0.000 0.576 90 M N -0.644 119.023 119.600 0.112 0.000 2.541 90 M HA 0.030 4.513 4.480 0.004 0.000 0.252 90 M C 1.767 177.967 176.300 -0.167 0.000 1.125 90 M CA 0.706 55.909 55.300 -0.162 0.000 1.091 90 M CB -1.315 31.012 32.600 -0.455 0.000 1.420 90 M HN -0.214 nan 8.290 nan 0.000 0.486 91 S N 1.019 116.694 115.700 -0.041 0.000 2.414 91 S HA 0.067 4.539 4.470 0.004 0.000 0.227 91 S C 2.095 176.567 174.600 -0.213 0.000 1.022 91 S CA 0.988 59.136 58.200 -0.086 0.000 0.958 91 S CB -0.049 63.176 63.200 0.041 0.000 0.797 91 S HN 0.542 nan 8.310 nan 0.000 0.493 92 A N 1.225 123.999 122.820 -0.077 0.000 1.902 92 A HA -0.041 4.282 4.320 0.004 0.000 0.217 92 A C 2.077 179.645 177.584 -0.027 0.000 1.181 92 A CA 1.265 53.261 52.037 -0.068 0.000 0.623 92 A CB -0.553 18.467 19.000 0.034 0.000 0.818 92 A HN 0.514 nan 8.150 nan 0.000 0.443 93 I N -1.709 118.890 120.570 0.048 0.000 2.406 93 I HA -0.126 4.046 4.170 0.004 0.000 0.249 93 I C 2.448 178.692 176.117 0.212 0.000 1.122 93 I CA 1.682 63.064 61.300 0.136 0.000 1.431 93 I CB -0.137 37.991 38.000 0.214 0.000 1.087 93 I HN 0.299 nan 8.210 nan 0.000 0.424 94 T N 1.113 115.808 114.554 0.235 0.000 2.665 94 T HA -0.226 4.126 4.350 0.004 0.000 0.268 94 T C 1.863 176.623 174.700 0.101 0.000 1.035 94 T CA 2.077 64.367 62.100 0.317 0.000 1.151 94 T CB -0.329 68.719 68.868 0.300 0.000 0.862 94 T HN 0.304 nan 8.240 nan 0.000 0.438 95 L N 0.090 121.278 121.223 -0.057 0.000 2.042 95 L HA -0.118 4.224 4.340 0.004 0.000 0.210 95 L C 2.497 179.407 176.870 0.067 0.000 1.076 95 L CA 1.384 56.177 54.840 -0.079 0.000 0.749 95 L CB -0.583 41.345 42.059 -0.219 0.000 0.893 95 L HN 0.329 nan 8.230 nan 0.000 0.432 96 I N -0.394 120.228 120.570 0.086 0.000 2.145 96 I HA -0.369 3.804 4.170 0.004 0.000 0.244 96 I C 2.378 178.680 176.117 0.308 0.000 1.075 96 I CA 1.385 62.795 61.300 0.184 0.000 1.332 96 I CB -0.214 37.835 38.000 0.083 0.000 1.033 96 I HN 0.203 nan 8.210 nan 0.000 0.410 97 I N -0.039 120.672 120.570 0.235 0.000 2.163 97 I HA -0.203 3.970 4.170 0.004 0.000 0.240 97 I C 2.742 179.033 176.117 0.289 0.000 1.081 97 I CA 1.568 63.048 61.300 0.301 0.000 1.353 97 I CB -1.462 36.639 38.000 0.168 0.000 1.054 97 I HN 0.204 nan 8.210 nan 0.000 0.407 98 V N 1.598 121.487 119.914 -0.043 0.000 2.332 98 V HA -0.197 3.926 4.120 0.004 0.000 0.248 98 V C 2.382 178.584 176.094 0.181 0.000 1.055 98 V CA 2.377 64.549 62.300 -0.213 0.000 1.038 98 V CB -1.266 30.361 31.823 -0.325 0.000 0.651 98 V HN 0.401 nan 8.190 nan 0.000 0.450 99 G N -0.098 108.810 108.800 0.180 0.000 2.545 99 G HA2 -0.409 3.554 3.960 0.004 0.000 0.217 99 G HA3 -0.409 3.554 3.960 0.004 0.000 0.217 99 G C 1.632 176.558 174.900 0.043 0.000 1.218 99 G CA 1.270 46.477 45.100 0.178 0.000 0.787 99 G HN 0.625 nan 8.290 nan 0.000 0.571 100 K N -1.004 119.421 120.400 0.043 0.000 2.148 100 K HA -0.017 4.305 4.320 0.004 0.000 0.204 100 K C 1.974 178.422 176.600 -0.254 0.000 1.050 100 K CA 1.152 57.275 56.287 -0.272 0.000 0.942 100 K CB -0.168 32.129 32.500 -0.338 0.000 0.724 100 K HN 0.519 nan 8.250 nan 0.000 0.446 101 Y N -2.209 118.257 120.300 0.277 0.000 2.483 101 Y HA 0.159 4.712 4.550 0.004 0.000 0.258 101 Y C 1.130 177.261 175.900 0.384 0.000 1.083 101 Y CA -0.410 57.852 58.100 0.270 0.000 1.283 101 Y CB 0.544 39.081 38.460 0.129 0.000 1.178 101 Y HN -0.057 nan 8.280 nan 0.000 0.515 102 F N -1.420 118.676 119.950 0.243 0.000 2.390 102 F HA 0.008 4.537 4.527 0.004 0.000 0.281 102 F C 1.972 177.799 175.800 0.045 0.000 1.016 102 F CA 0.270 58.318 58.000 0.081 0.000 1.286 102 F CB -0.903 38.144 39.000 0.078 0.000 1.134 102 F HN -0.185 nan 8.300 nan 0.000 0.597 103 L N 0.917 122.369 121.223 0.382 0.000 1.978 103 L HA -0.187 4.156 4.340 0.004 0.000 0.218 103 L C -0.338 176.610 176.870 0.129 0.000 1.075 103 L CA 2.564 57.582 54.840 0.296 0.000 0.767 103 L CB -2.547 39.607 42.059 0.159 0.000 0.890 103 L HN 0.030 nan 8.230 nan 0.000 0.434 104 P HA -0.210 nan 4.420 nan 0.000 0.218 104 P C 1.982 179.225 177.300 -0.095 0.000 1.150 104 P CA 1.593 64.677 63.100 -0.027 0.000 0.841 104 P CB 0.039 31.723 31.700 -0.025 0.000 0.784 105 I N -2.704 117.772 120.570 -0.156 0.000 2.193 105 I HA -0.203 3.970 4.170 0.004 0.000 0.240 105 I C 2.113 178.036 176.117 -0.323 0.000 1.084 105 I CA 1.267 62.381 61.300 -0.309 0.000 1.365 105 I CB -0.656 37.030 38.000 -0.523 0.000 1.064 105 I HN -0.150 nan 8.210 nan 0.000 0.410 106 F N 1.070 120.899 119.950 -0.202 0.000 2.126 106 F HA -0.260 4.269 4.527 0.004 0.000 0.299 106 F C 2.389 178.068 175.800 -0.202 0.000 1.096 106 F CA 1.614 59.472 58.000 -0.236 0.000 1.255 106 F CB -0.616 38.227 39.000 -0.262 0.000 0.997 106 F HN 0.133 nan 8.300 nan 0.000 0.479 107 I N -1.003 119.590 120.570 0.039 0.000 2.277 107 I HA -0.104 4.069 4.170 0.004 0.000 0.243 107 I C 2.119 178.201 176.117 -0.058 0.000 1.094 107 I CA 1.513 62.805 61.300 -0.013 0.000 1.393 107 I CB -1.091 36.918 38.000 0.015 0.000 1.078 107 I HN -0.023 nan 8.210 nan 0.000 0.417 108 E N 1.706 121.862 120.200 -0.074 0.000 2.007 108 E HA -0.130 4.222 4.350 0.004 0.000 0.194 108 E C 0.702 177.250 176.600 -0.087 0.000 0.999 108 E CA 1.382 57.733 56.400 -0.082 0.000 0.811 108 E CB -0.150 29.484 29.700 -0.111 0.000 0.762 108 E HN 0.252 nan 8.360 nan 0.000 0.450 109 K N 1.345 121.681 120.400 -0.107 0.000 2.083 109 K HA 0.198 4.520 4.320 0.004 0.000 0.246 109 K C -0.196 176.332 176.600 -0.121 0.000 1.160 109 K CA 0.299 56.529 56.287 -0.096 0.000 1.060 109 K CB -0.246 32.198 32.500 -0.094 0.000 1.417 109 K HN 0.284 nan 8.250 nan 0.000 0.329 110 G N 4.112 112.822 108.800 -0.149 0.000 2.406 110 G HA2 -0.122 3.840 3.960 0.004 0.000 0.291 110 G HA3 -0.122 3.840 3.960 0.004 0.000 0.291 110 G C 0.280 174.792 174.900 -0.647 0.000 0.640 110 G CA -0.141 44.750 45.100 -0.348 0.000 2.035 110 G HN 0.351 nan 8.290 nan 0.000 0.489 111 I N 0.585 120.844 120.570 -0.517 0.000 2.677 111 I HA 0.396 4.569 4.170 0.004 0.000 0.305 111 I C 0.543 176.239 176.117 -0.701 0.000 0.988 111 I CA -1.095 59.956 61.300 -0.416 0.000 1.260 111 I CB 1.150 39.170 38.000 0.032 0.000 1.410 111 I HN 0.461 nan 8.210 nan 0.000 0.523 112 Y N 0.697 121.030 120.300 0.056 0.000 2.728 112 Y HA 0.048 4.601 4.550 0.004 0.000 0.267 112 Y C 1.107 177.012 175.900 0.009 0.000 1.169 112 Y CA -0.157 57.958 58.100 0.025 0.000 1.168 112 Y CB 0.317 38.799 38.460 0.036 0.000 1.370 112 Y HN 0.578 nan 8.280 nan 0.000 0.482 113 T N -1.468 113.189 114.554 0.171 0.000 2.932 113 T HA 0.358 4.711 4.350 0.004 0.000 0.289 113 T C 0.781 175.472 174.700 -0.015 0.000 1.039 113 T CA -0.666 61.498 62.100 0.107 0.000 1.024 113 T CB 1.635 70.629 68.868 0.210 0.000 1.090 113 T HN -0.041 nan 8.240 nan 0.000 0.496 114 I N 1.223 121.646 120.570 -0.246 0.000 2.233 114 I HA 0.075 4.248 4.170 0.004 0.000 0.243 114 I C -0.651 175.544 176.117 0.130 0.000 1.093 114 I CA 0.004 61.175 61.300 -0.215 0.000 1.380 114 I CB -2.730 34.925 38.000 -0.575 0.000 1.067 114 I HN 0.522 nan 8.210 nan 0.000 0.413 115 P HA -0.239 nan 4.420 nan 0.000 0.218 115 P C 1.680 179.120 177.300 0.234 0.000 1.154 115 P CA 1.683 64.945 63.100 0.270 0.000 0.872 115 P CB -0.044 31.792 31.700 0.227 0.000 0.790 116 E N -1.503 118.812 120.200 0.193 0.000 2.058 116 E HA -0.219 4.134 4.350 0.004 0.000 0.194 116 E C 1.884 178.604 176.600 0.199 0.000 0.997 116 E CA 0.834 57.338 56.400 0.174 0.000 0.801 116 E CB -0.562 29.238 29.700 0.166 0.000 0.746 116 E HN 0.072 nan 8.360 nan 0.000 0.450 117 F N 0.800 120.800 119.950 0.084 0.000 2.192 117 F HA -0.217 4.313 4.527 0.004 0.000 0.301 117 F C 1.806 177.699 175.800 0.154 0.000 1.079 117 F CA 1.201 59.265 58.000 0.106 0.000 1.303 117 F CB -0.312 38.772 39.000 0.140 0.000 1.024 117 F HN -0.094 nan 8.300 nan 0.000 0.494 118 V N 0.209 120.192 119.914 0.115 0.000 2.255 118 V HA -0.263 3.859 4.120 0.004 0.000 0.243 118 V C 2.383 178.532 176.094 0.092 0.000 1.038 118 V CA 2.109 64.488 62.300 0.131 0.000 1.008 118 V CB -0.903 31.125 31.823 0.342 0.000 0.645 118 V HN 0.336 nan 8.190 nan 0.000 0.449 119 E N 0.240 120.510 120.200 0.118 0.000 2.097 119 E HA -0.337 4.016 4.350 0.004 0.000 0.196 119 E C 2.191 178.805 176.600 0.023 0.000 1.000 119 E CA 1.874 58.326 56.400 0.088 0.000 0.804 119 E CB -0.031 29.723 29.700 0.090 0.000 0.740 119 E HN 0.418 nan 8.360 nan 0.000 0.454 120 K N 0.555 120.947 120.400 -0.013 0.000 2.057 120 K HA -0.145 4.177 4.320 0.004 0.000 0.206 120 K C 2.102 178.594 176.600 -0.180 0.000 1.050 120 K CA 1.409 57.660 56.287 -0.060 0.000 0.935 120 K CB -0.103 32.387 32.500 -0.016 0.000 0.715 120 K HN -0.098 nan 8.250 nan 0.000 0.439 121 R N -1.240 119.042 120.500 -0.363 0.000 2.153 121 R HA 0.158 4.500 4.340 0.004 0.000 0.218 121 R C 0.788 176.636 176.300 -0.754 0.000 1.072 121 R CA 1.393 57.092 56.100 -0.668 0.000 0.990 121 R CB 0.004 29.633 30.300 -1.120 0.000 0.889 121 R HN 0.304 nan 8.270 nan 0.000 0.452 122 F N -2.807 117.071 119.950 -0.122 0.000 1.939 122 F HA 0.390 4.920 4.527 0.004 0.000 0.225 122 F C -0.156 175.624 175.800 -0.033 0.000 1.213 122 F CA -0.647 57.312 58.000 -0.068 0.000 1.303 122 F CB 0.380 39.347 39.000 -0.055 0.000 1.808 122 F HN -0.135 nan 8.300 nan 0.000 0.329 123 N N -1.237 117.601 118.700 0.230 0.000 2.815 123 N HA 0.344 5.086 4.740 0.004 0.000 0.253 123 N C 0.075 175.663 175.510 0.130 0.000 1.202 123 N CA 0.463 53.602 53.050 0.148 0.000 0.925 123 N CB 1.601 40.166 38.487 0.131 0.000 1.622 123 N HN 0.130 nan 8.380 nan 0.000 0.497 124 K N 1.579 122.045 120.400 0.110 0.000 2.062 124 K HA -0.090 4.232 4.320 0.004 0.000 0.205 124 K C 1.672 178.401 176.600 0.215 0.000 1.051 124 K CA 2.002 58.364 56.287 0.125 0.000 0.941 124 K CB -0.581 31.948 32.500 0.048 0.000 0.719 124 K HN 0.668 nan 8.250 nan 0.000 0.440 125 K N 0.106 120.634 120.400 0.213 0.000 1.985 125 K HA -0.124 4.198 4.320 0.004 0.000 0.210 125 K C 2.214 178.851 176.600 0.062 0.000 1.047 125 K CA 1.657 58.052 56.287 0.180 0.000 0.932 125 K CB -0.419 32.145 32.500 0.107 0.000 0.716 125 K HN 0.179 nan 8.250 nan 0.000 0.439 126 L N 2.015 123.255 121.223 0.028 0.000 2.021 126 L HA -0.235 4.107 4.340 0.004 0.000 0.215 126 L C 2.564 179.439 176.870 0.008 0.000 1.074 126 L CA 2.086 56.904 54.840 -0.036 0.000 0.760 126 L CB -0.533 41.487 42.059 -0.066 0.000 0.889 126 L HN 0.313 nan 8.230 nan 0.000 0.433 127 K N -1.462 119.002 120.400 0.108 0.000 2.063 127 K HA -0.191 4.131 4.320 0.004 0.000 0.208 127 K C 1.845 178.548 176.600 0.171 0.000 1.048 127 K CA 2.046 58.444 56.287 0.184 0.000 0.928 127 K CB -0.243 32.383 32.500 0.210 0.000 0.713 127 K HN 0.450 nan 8.250 nan 0.000 0.442 128 T N 1.706 116.350 114.554 0.150 0.000 2.777 128 T HA -0.080 4.272 4.350 0.004 0.000 0.266 128 T C 1.891 176.584 174.700 -0.012 0.000 1.040 128 T CA 1.285 63.467 62.100 0.135 0.000 1.141 128 T CB -0.135 68.851 68.868 0.197 0.000 0.868 128 T HN 0.190 nan 8.240 nan 0.000 0.444 129 I N 0.605 121.093 120.570 -0.137 0.000 2.118 129 I HA -0.210 3.963 4.170 0.004 0.000 0.241 129 I C 2.180 177.950 176.117 -0.578 0.000 1.070 129 I CA 1.216 62.291 61.300 -0.376 0.000 1.327 129 I CB -0.350 37.403 38.000 -0.412 0.000 1.034 129 I HN 0.170 nan 8.210 nan 0.000 0.405 130 L N 0.669 121.651 121.223 -0.402 0.000 2.042 130 L HA -0.202 4.140 4.340 0.004 0.000 0.210 130 L C 2.721 179.541 176.870 -0.084 0.000 1.076 130 L CA 2.126 56.690 54.840 -0.460 0.000 0.749 130 L CB -1.197 40.580 42.059 -0.470 0.000 0.893 130 L HN 0.232 nan 8.230 nan 0.000 0.432 131 A N -0.628 122.339 122.820 0.245 0.000 1.915 131 A HA -0.246 4.076 4.320 0.004 0.000 0.220 131 A C 2.365 180.134 177.584 0.309 0.000 1.198 131 A CA 2.492 54.785 52.037 0.427 0.000 0.647 131 A CB -1.161 18.028 19.000 0.315 0.000 0.825 131 A HN 0.251 nan 8.150 nan 0.000 0.456 132 V N -1.056 118.920 119.914 0.104 0.000 2.295 132 V HA -0.278 3.844 4.120 0.004 0.000 0.246 132 V C 2.345 178.587 176.094 0.247 0.000 1.049 132 V CA 2.111 64.478 62.300 0.111 0.000 1.024 132 V CB -1.182 30.630 31.823 -0.019 0.000 0.648 132 V HN 0.635 nan 8.190 nan 0.000 0.447 133 F N -1.563 118.423 119.950 0.059 0.000 2.102 133 F HA -0.222 4.308 4.527 0.004 0.000 0.298 133 F C 2.532 178.410 175.800 0.130 0.000 1.105 133 F CA 1.388 59.393 58.000 0.009 0.000 1.239 133 F CB -0.389 38.508 39.000 -0.172 0.000 0.991 133 F HN 0.231 nan 8.300 nan 0.000 0.474 134 W N 1.753 123.299 121.300 0.411 0.000 2.311 134 W HA -0.223 4.439 4.660 0.004 0.000 0.326 134 W C 2.615 179.418 176.519 0.474 0.000 1.239 134 W CA 1.888 59.508 57.345 0.459 0.000 1.258 134 W CB -1.279 28.492 29.460 0.518 0.000 1.165 134 W HN 0.126 nan 8.180 nan 0.000 0.466 135 I N -0.565 120.338 120.570 0.555 0.000 2.145 135 I HA -0.346 3.827 4.170 0.004 0.000 0.244 135 I C 2.121 178.327 176.117 0.149 0.000 1.075 135 I CA 2.362 63.842 61.300 0.300 0.000 1.332 135 I CB -1.331 36.770 38.000 0.167 0.000 1.033 135 I HN -0.228 nan 8.210 nan 0.000 0.410 136 S N 2.002 117.789 115.700 0.146 0.000 2.368 136 S HA -0.235 4.237 4.470 0.004 0.000 0.226 136 S C 2.051 176.655 174.600 0.005 0.000 1.044 136 S CA 2.190 60.412 58.200 0.036 0.000 1.062 136 S CB -0.913 62.456 63.200 0.282 0.000 0.931 136 S HN 0.689 nan 8.310 nan 0.000 0.440 137 L N -0.229 121.095 121.223 0.168 0.000 2.056 137 L HA -0.116 4.227 4.340 0.004 0.000 0.207 137 L C 2.214 179.111 176.870 0.044 0.000 1.078 137 L CA 1.554 56.459 54.840 0.108 0.000 0.749 137 L CB -0.419 41.696 42.059 0.094 0.000 0.901 137 L HN 0.205 nan 8.230 nan 0.000 0.433 138 Y N 0.424 120.770 120.300 0.076 0.000 2.181 138 Y HA -0.232 4.320 4.550 0.005 0.000 0.288 138 Y C 2.384 178.265 175.900 -0.030 0.000 1.146 138 Y CA 2.041 60.169 58.100 0.045 0.000 1.164 138 Y CB -0.294 38.194 38.460 0.047 0.000 0.982 138 Y HN 0.174 nan 8.280 nan 0.000 0.515 139 I N -1.240 119.317 120.570 -0.021 0.000 2.110 139 I HA -0.320 3.853 4.170 0.004 0.000 0.236 139 I C 1.853 177.921 176.117 -0.083 0.000 1.068 139 I CA 1.646 62.825 61.300 -0.201 0.000 1.333 139 I CB -0.557 37.056 38.000 -0.645 0.000 1.054 139 I HN 0.101 nan 8.210 nan 0.000 0.402 140 F N -0.469 119.534 119.950 0.089 0.000 2.325 140 F HA -0.107 4.423 4.527 0.004 0.000 0.299 140 F C 2.142 178.005 175.800 0.104 0.000 1.090 140 F CA 0.672 58.712 58.000 0.067 0.000 1.392 140 F CB -0.135 38.882 39.000 0.027 0.000 1.053 140 F HN 0.010 nan 8.300 nan 0.000 0.521 141 V N -0.745 119.302 119.914 0.222 0.000 3.050 141 V HA 0.017 4.139 4.120 0.004 0.000 0.223 141 V C 1.915 178.103 176.094 0.158 0.000 1.162 141 V CA 0.608 63.020 62.300 0.187 0.000 1.247 141 V CB -0.617 31.171 31.823 -0.058 0.000 1.125 141 V HN 0.032 nan 8.190 nan 0.000 0.508 142 N N 0.758 119.503 118.700 0.075 0.000 2.037 142 N HA -0.193 4.549 4.740 0.004 0.000 0.196 142 N C 1.872 177.461 175.510 0.131 0.000 1.034 142 N CA 2.626 55.723 53.050 0.078 0.000 0.861 142 N CB -0.663 37.838 38.487 0.022 0.000 1.039 142 N HN 0.527 nan 8.380 nan 0.000 0.427 143 L N 0.696 122.003 121.223 0.140 0.000 1.988 143 L HA -0.141 4.202 4.340 0.004 0.000 0.207 143 L C 2.445 179.402 176.870 0.145 0.000 1.071 143 L CA 1.231 56.153 54.840 0.137 0.000 0.744 143 L CB -1.043 41.085 42.059 0.115 0.000 0.893 143 L HN 0.162 nan 8.230 nan 0.000 0.433 144 T N -0.123 114.523 114.554 0.154 0.000 2.592 144 T HA -0.274 4.079 4.350 0.004 0.000 0.267 144 T C 2.096 176.909 174.700 0.188 0.000 1.060 144 T CA 2.173 64.371 62.100 0.162 0.000 1.167 144 T CB -0.455 68.520 68.868 0.179 0.000 0.863 144 T HN 0.590 nan 8.240 nan 0.000 0.431 145 S N 1.197 117.027 115.700 0.217 0.000 2.359 145 S HA -0.132 4.340 4.470 0.004 0.000 0.223 145 S C 2.184 176.935 174.600 0.251 0.000 1.039 145 S CA 1.602 59.952 58.200 0.249 0.000 1.042 145 S CB -1.055 62.301 63.200 0.260 0.000 0.915 145 S HN 0.321 nan 8.310 nan 0.000 0.439 146 V N 2.097 122.128 119.914 0.194 0.000 2.427 146 V HA -0.044 4.079 4.120 0.004 0.000 0.248 146 V C 2.580 178.762 176.094 0.146 0.000 1.051 146 V CA 1.491 63.889 62.300 0.165 0.000 1.048 146 V CB -0.917 30.993 31.823 0.145 0.000 0.666 146 V HN 0.429 nan 8.190 nan 0.000 0.456 147 L N -1.119 120.194 121.223 0.150 0.000 2.012 147 L HA -0.244 4.099 4.340 0.004 0.000 0.210 147 L C 2.477 179.429 176.870 0.136 0.000 1.073 147 L CA 2.316 57.233 54.840 0.128 0.000 0.748 147 L CB -0.595 41.539 42.059 0.125 0.000 0.891 147 L HN 0.466 nan 8.230 nan 0.000 0.431 148 Y N 0.375 120.711 120.300 0.059 0.000 2.092 148 Y HA -0.244 4.308 4.550 0.004 0.000 0.282 148 Y C 2.388 178.323 175.900 0.059 0.000 1.126 148 Y CA 1.523 59.651 58.100 0.046 0.000 1.111 148 Y CB -0.416 38.061 38.460 0.028 0.000 0.987 148 Y HN -0.054 nan 8.280 nan 0.000 0.489 149 L N 0.131 121.386 121.223 0.054 0.000 2.081 149 L HA -0.256 4.086 4.340 0.004 0.000 0.212 149 L C 2.663 179.500 176.870 -0.054 0.000 1.080 149 L CA 1.500 56.323 54.840 -0.028 0.000 0.754 149 L CB -1.230 40.922 42.059 0.155 0.000 0.893 149 L HN 0.529 nan 8.230 nan 0.000 0.433 150 G N -0.665 108.138 108.800 0.004 0.000 2.433 150 G HA2 -0.186 3.776 3.960 0.004 0.000 0.216 150 G HA3 -0.186 3.776 3.960 0.004 0.000 0.216 150 G C 1.568 176.450 174.900 -0.029 0.000 1.186 150 G CA 0.695 45.802 45.100 0.011 0.000 0.779 150 G HN 0.484 nan 8.290 nan 0.000 0.543 151 G N 1.010 109.771 108.800 -0.066 0.000 2.491 151 G HA2 -0.235 3.728 3.960 0.004 0.000 0.218 151 G HA3 -0.235 3.728 3.960 0.004 0.000 0.218 151 G C 1.811 176.643 174.900 -0.113 0.000 1.180 151 G CA 0.861 45.916 45.100 -0.075 0.000 0.774 151 G HN 0.394 nan 8.290 nan 0.000 0.562 152 L N 0.636 121.711 121.223 -0.247 0.000 2.021 152 L HA -0.262 4.081 4.340 0.004 0.000 0.215 152 L C 3.456 180.284 176.870 -0.071 0.000 1.074 152 L CA 1.529 56.240 54.840 -0.216 0.000 0.760 152 L CB -0.527 41.334 42.059 -0.330 0.000 0.889 152 L HN 0.369 nan 8.230 nan 0.000 0.433 153 A N -0.226 122.579 122.820 -0.024 0.000 1.908 153 A HA -0.190 4.132 4.320 0.004 0.000 0.218 153 A C 2.181 179.800 177.584 0.059 0.000 1.181 153 A CA 1.583 53.653 52.037 0.054 0.000 0.627 153 A CB -0.587 18.471 19.000 0.096 0.000 0.818 153 A HN 0.405 nan 8.150 nan 0.000 0.445 154 L N -1.007 120.246 121.223 0.049 0.000 2.023 154 L HA -0.168 4.175 4.340 0.004 0.000 0.205 154 L C 2.646 179.506 176.870 -0.017 0.000 1.073 154 L CA 1.694 56.562 54.840 0.046 0.000 0.745 154 L CB -0.759 41.330 42.059 0.049 0.000 0.900 154 L HN 0.654 nan 8.230 nan 0.000 0.435 155 E N 0.073 120.261 120.200 -0.020 0.000 2.136 155 E HA -0.269 4.084 4.350 0.004 0.000 0.202 155 E C 1.830 178.414 176.600 -0.026 0.000 1.019 155 E CA 2.395 58.779 56.400 -0.028 0.000 0.819 155 E CB -0.038 29.645 29.700 -0.028 0.000 0.739 155 E HN 0.414 nan 8.360 nan 0.000 0.458 156 T N 0.767 115.314 114.554 -0.012 0.000 2.781 156 T HA -0.007 4.346 4.350 0.004 0.000 0.252 156 T C 1.946 176.632 174.700 -0.024 0.000 1.039 156 T CA 1.002 63.112 62.100 0.016 0.000 1.147 156 T CB -0.293 68.611 68.868 0.059 0.000 0.865 156 T HN 0.232 nan 8.240 nan 0.000 0.423 157 I N 0.183 120.719 120.570 -0.056 0.000 2.315 157 I HA 0.041 4.213 4.170 0.004 0.000 0.248 157 I C 0.380 176.351 176.117 -0.243 0.000 1.117 157 I CA 1.011 62.223 61.300 -0.147 0.000 1.404 157 I CB 0.109 38.023 38.000 -0.144 0.000 1.071 157 I HN 0.112 nan 8.210 nan 0.000 0.419 158 L N -0.756 120.329 121.223 -0.230 0.000 2.492 158 L HA 0.469 4.812 4.340 0.004 0.000 0.263 158 L C 0.567 177.361 176.870 -0.126 0.000 1.062 158 L CA -0.618 54.089 54.840 -0.223 0.000 0.817 158 L CB 0.622 42.540 42.059 -0.235 0.000 1.441 158 L HN -0.081 nan 8.230 nan 0.000 0.493 159 G N 1.115 109.849 108.800 -0.109 0.000 3.444 159 G HA2 0.608 4.571 3.960 0.004 0.000 0.315 159 G HA3 0.608 4.571 3.960 0.004 0.000 0.315 159 G C -0.629 174.226 174.900 -0.076 0.000 1.079 159 G CA 0.008 45.060 45.100 -0.079 0.000 1.500 159 G HN 0.257 nan 8.290 nan 0.000 0.518 160 I N 1.646 122.177 120.570 -0.064 0.000 2.969 160 I HA 0.476 4.648 4.170 0.004 0.000 0.307 160 I C -2.283 173.809 176.117 -0.040 0.000 1.149 160 I CA -2.539 58.725 61.300 -0.060 0.000 1.008 160 I CB 3.779 41.754 38.000 -0.042 0.000 1.232 160 I HN 0.161 nan 8.210 nan 0.000 0.435 161 P HA 0.228 nan 4.420 nan 0.000 0.287 161 P C 0.235 177.576 177.300 0.069 0.000 1.270 161 P CA -0.550 62.558 63.100 0.014 0.000 0.844 161 P CB 1.830 33.535 31.700 0.008 0.000 1.068 162 L N 2.395 123.656 121.223 0.063 0.000 1.994 162 L HA -0.122 4.221 4.340 0.004 0.000 0.208 162 L C 2.424 179.345 176.870 0.085 0.000 1.071 162 L CA 2.137 57.009 54.840 0.054 0.000 0.745 162 L CB -1.142 40.948 42.059 0.052 0.000 0.892 162 L HN 0.271 nan 8.230 nan 0.000 0.431 163 M N -1.736 117.930 119.600 0.110 0.000 2.117 163 M HA -0.239 4.244 4.480 0.004 0.000 0.262 163 M C 2.071 178.399 176.300 0.046 0.000 1.065 163 M CA 1.804 57.148 55.300 0.073 0.000 1.114 163 M CB -0.615 32.019 32.600 0.057 0.000 1.361 163 M HN 0.316 nan 8.290 nan 0.000 0.408 164 Y N -0.801 119.496 120.300 -0.005 0.000 2.224 164 Y HA -0.168 4.384 4.550 0.004 0.000 0.289 164 Y C 2.653 178.533 175.900 -0.034 0.000 1.146 164 Y CA 1.858 59.948 58.100 -0.016 0.000 1.182 164 Y CB -0.831 37.618 38.460 -0.018 0.000 0.983 164 Y HN 0.247 nan 8.280 nan 0.000 0.524 165 S N 0.369 116.141 115.700 0.120 0.000 2.348 165 S HA -0.191 4.281 4.470 0.004 0.000 0.221 165 S C 2.128 176.729 174.600 0.001 0.000 1.033 165 S CA 1.662 59.882 58.200 0.033 0.000 1.010 165 S CB -0.724 62.486 63.200 0.017 0.000 0.891 165 S HN 0.613 nan 8.310 nan 0.000 0.442 166 I N -0.556 120.025 120.570 0.018 0.000 2.454 166 I HA -0.096 4.076 4.170 0.004 0.000 0.254 166 I C 1.792 177.913 176.117 0.007 0.000 1.156 166 I CA 1.450 62.763 61.300 0.021 0.000 1.433 166 I CB -0.370 37.659 38.000 0.048 0.000 1.082 166 I HN 0.171 nan 8.210 nan 0.000 0.432 167 L N 1.344 122.559 121.223 -0.014 0.000 2.162 167 L HA 0.151 4.493 4.340 0.004 0.000 0.205 167 L C 2.802 179.652 176.870 -0.033 0.000 1.086 167 L CA 1.041 55.865 54.840 -0.028 0.000 0.778 167 L CB -0.946 41.064 42.059 -0.081 0.000 0.928 167 L HN 0.375 nan 8.230 nan 0.000 0.446 168 G N 0.203 108.962 108.800 -0.067 0.000 2.462 168 G HA2 -0.194 3.768 3.960 0.004 0.000 0.220 168 G HA3 -0.194 3.768 3.960 0.004 0.000 0.220 168 G C 1.611 176.320 174.900 -0.319 0.000 1.121 168 G CA 0.580 45.562 45.100 -0.197 0.000 0.758 168 G HN 0.206 nan 8.290 nan 0.000 0.559 169 L N 0.130 121.271 121.223 -0.136 0.000 2.102 169 L HA 0.125 4.467 4.340 0.004 0.000 0.202 169 L C 3.366 180.275 176.870 0.065 0.000 1.076 169 L CA 0.789 55.599 54.840 -0.049 0.000 0.761 169 L CB -0.369 41.688 42.059 -0.003 0.000 0.921 169 L HN 0.269 nan 8.230 nan 0.000 0.444 170 A N 0.339 123.192 122.820 0.056 0.000 1.877 170 A HA -0.197 4.125 4.320 0.004 0.000 0.216 170 A C 2.242 179.903 177.584 0.127 0.000 1.186 170 A CA 1.486 53.573 52.037 0.084 0.000 0.620 170 A CB -0.856 18.176 19.000 0.053 0.000 0.822 170 A HN 0.325 nan 8.150 nan 0.000 0.443 171 L N -1.936 119.372 121.223 0.143 0.000 2.043 171 L HA -0.224 4.119 4.340 0.004 0.000 0.212 171 L C 2.499 179.573 176.870 0.340 0.000 1.075 171 L CA 1.414 56.383 54.840 0.216 0.000 0.752 171 L CB -0.466 41.740 42.059 0.244 0.000 0.891 171 L HN 0.377 nan 8.230 nan 0.000 0.432 172 F N -0.432 119.546 119.950 0.047 0.000 2.187 172 F HA -0.055 4.475 4.527 0.005 0.000 0.295 172 F C 2.545 178.394 175.800 0.082 0.000 1.091 172 F CA 0.683 58.714 58.000 0.052 0.000 1.308 172 F CB -1.112 37.906 39.000 0.029 0.000 1.030 172 F HN -0.012 nan 8.300 nan 0.000 0.487 173 A N 0.125 123.109 122.820 0.273 0.000 1.978 173 A HA -0.151 4.171 4.320 0.004 0.000 0.220 173 A C 2.313 180.002 177.584 0.174 0.000 1.170 173 A CA 1.427 53.590 52.037 0.210 0.000 0.636 173 A CB -1.056 18.040 19.000 0.161 0.000 0.810 173 A HN 0.372 nan 8.150 nan 0.000 0.448 174 L N -0.843 120.464 121.223 0.140 0.000 1.976 174 L HA -0.166 4.176 4.340 0.004 0.000 0.209 174 L C 2.560 179.476 176.870 0.078 0.000 1.071 174 L CA 1.362 56.257 54.840 0.091 0.000 0.746 174 L CB -0.733 41.372 42.059 0.076 0.000 0.890 174 L HN 0.235 nan 8.230 nan 0.000 0.432 175 V N -0.935 119.024 119.914 0.075 0.000 2.332 175 V HA -0.347 3.776 4.120 0.004 0.000 0.248 175 V C 2.233 178.368 176.094 0.069 0.000 1.055 175 V CA 1.916 64.235 62.300 0.032 0.000 1.038 175 V CB -0.761 31.035 31.823 -0.045 0.000 0.651 175 V HN 0.423 nan 8.190 nan 0.000 0.450 176 Y N 0.983 121.263 120.300 -0.033 0.000 2.497 176 Y HA -0.146 4.406 4.550 0.004 0.000 0.292 176 Y C 2.498 178.395 175.900 -0.005 0.000 1.137 176 Y CA 1.224 59.312 58.100 -0.019 0.000 1.285 176 Y CB -0.132 38.332 38.460 0.007 0.000 0.991 176 Y HN 0.254 nan 8.280 nan 0.000 0.556 177 S N -0.380 115.298 115.700 -0.036 0.000 2.371 177 S HA 0.096 4.568 4.470 0.004 0.000 0.221 177 S C 0.603 175.147 174.600 -0.092 0.000 1.036 177 S CA 0.530 58.665 58.200 -0.108 0.000 0.965 177 S CB 0.060 63.239 63.200 -0.035 0.000 0.845 177 S HN 0.111 nan 8.310 nan 0.000 0.475 186 V N -2.768 117.266 119.914 0.200 0.000 3.337 186 V HA 0.129 4.252 4.120 0.004 0.000 0.307 186 V C 1.281 177.521 176.094 0.244 0.000 1.505 186 V CA 0.551 62.974 62.300 0.205 0.000 1.072 186 V CB -0.105 31.815 31.823 0.162 0.000 0.929 186 V HN 0.741 nan 8.190 nan 0.000 0.455 187 W N 2.624 123.975 121.300 0.085 0.000 2.358 187 W HA -0.223 4.440 4.660 0.006 0.000 0.303 187 W C 2.536 179.112 176.519 0.094 0.000 1.208 187 W CA 2.679 60.070 57.345 0.078 0.000 1.274 187 W CB 0.097 29.596 29.460 0.065 0.000 1.138 187 W HN 0.380 nan 8.180 nan 0.000 0.515 188 T N -2.734 112.140 114.554 0.532 0.000 2.896 188 T HA -0.147 4.206 4.350 0.004 0.000 0.263 188 T C 1.383 176.211 174.700 0.214 0.000 1.050 188 T CA 1.447 63.795 62.100 0.414 0.000 1.140 188 T CB -0.669 68.475 68.868 0.460 0.000 0.877 188 T HN -0.030 nan 8.240 nan 0.000 0.457 189 D N 0.603 121.128 120.400 0.210 0.000 2.371 189 D HA 0.122 4.764 4.640 0.004 0.000 0.234 189 D C 1.649 178.041 176.300 0.152 0.000 1.049 189 D CA 0.176 54.287 54.000 0.184 0.000 0.907 189 D CB 0.477 41.391 40.800 0.190 0.000 0.891 189 D HN 0.355 nan 8.370 nan 0.000 0.531 190 V N 0.001 119.966 119.914 0.084 0.000 2.743 190 V HA 0.017 4.139 4.120 0.004 0.000 0.237 190 V C 2.385 178.474 176.094 -0.007 0.000 1.113 190 V CA 0.064 62.392 62.300 0.047 0.000 1.141 190 V CB 0.241 32.055 31.823 -0.014 0.000 0.873 190 V HN 0.092 nan 8.190 nan 0.000 0.486 191 I N 0.430 120.904 120.570 -0.159 0.000 2.335 191 I HA -0.269 3.903 4.170 0.004 0.000 0.251 191 I C 2.642 178.742 176.117 -0.028 0.000 1.129 191 I CA 1.329 62.481 61.300 -0.248 0.000 1.402 191 I CB -0.276 37.426 38.000 -0.496 0.000 1.069 191 I HN 0.405 nan 8.210 nan 0.000 0.424 192 Q N 0.026 119.918 119.800 0.154 0.000 2.083 192 Q HA -0.101 4.242 4.340 0.004 0.000 0.198 192 Q C 2.525 178.696 176.000 0.284 0.000 0.969 192 Q CA 1.143 57.135 55.803 0.316 0.000 0.838 192 Q CB -0.424 28.467 28.738 0.256 0.000 0.900 192 Q HN 0.377 nan 8.270 nan 0.000 0.436 193 V N 1.334 121.384 119.914 0.227 0.000 2.343 193 V HA -0.249 3.873 4.120 0.004 0.000 0.247 193 V C 2.107 178.336 176.094 0.224 0.000 1.051 193 V CA 1.955 64.393 62.300 0.229 0.000 1.036 193 V CB -0.694 31.259 31.823 0.217 0.000 0.654 193 V HN 0.298 nan 8.190 nan 0.000 0.451 194 F N 0.122 120.111 119.950 0.066 0.000 2.075 194 F HA -0.218 4.311 4.527 0.004 0.000 0.297 194 F C 2.062 177.933 175.800 0.119 0.000 1.113 194 F CA 1.765 59.782 58.000 0.029 0.000 1.218 194 F CB -0.655 38.283 39.000 -0.102 0.000 0.984 194 F HN 0.144 nan 8.300 nan 0.000 0.472 195 F N 1.103 120.951 119.950 -0.169 0.000 2.045 195 F HA -0.272 4.257 4.527 0.004 0.000 0.297 195 F C 2.282 177.947 175.800 -0.225 0.000 1.114 195 F CA 1.969 59.812 58.000 -0.261 0.000 1.207 195 F CB -1.186 37.815 39.000 0.001 0.000 0.964 195 F HN 0.034 nan 8.300 nan 0.000 0.486 196 L N -1.724 119.597 121.223 0.163 0.000 2.270 196 L HA -0.085 4.257 4.340 0.004 0.000 0.210 196 L C 2.242 179.266 176.870 0.255 0.000 1.104 196 L CA 0.172 55.095 54.840 0.138 0.000 0.804 196 L CB -0.580 41.611 42.059 0.220 0.000 0.937 196 L HN -0.077 nan 8.230 nan 0.000 0.450 197 V N 0.244 120.280 119.914 0.203 0.000 2.295 197 V HA -0.285 3.837 4.120 0.004 0.000 0.246 197 V C 2.404 178.598 176.094 0.167 0.000 1.049 197 V CA 1.633 64.055 62.300 0.204 0.000 1.024 197 V CB -0.255 31.647 31.823 0.133 0.000 0.648 197 V HN 0.295 nan 8.190 nan 0.000 0.447 198 L N 0.839 122.061 121.223 -0.002 0.000 2.083 198 L HA -0.008 4.335 4.340 0.004 0.000 0.209 198 L C 2.324 179.288 176.870 0.157 0.000 1.083 198 L CA 2.293 57.152 54.840 0.032 0.000 0.752 198 L CB -1.142 40.767 42.059 -0.251 0.000 0.899 198 L HN 0.288 nan 8.230 nan 0.000 0.433 199 G N -1.055 107.799 108.800 0.090 0.000 2.480 199 G HA2 -0.250 3.713 3.960 0.004 0.000 0.216 199 G HA3 -0.250 3.713 3.960 0.004 0.000 0.216 199 G C 1.540 176.576 174.900 0.227 0.000 1.200 199 G CA 0.612 45.770 45.100 0.097 0.000 0.782 199 G HN 0.558 nan 8.290 nan 0.000 0.554 200 G N 0.272 109.288 108.800 0.360 0.000 2.442 200 G HA2 -0.229 3.734 3.960 0.004 0.000 0.219 200 G HA3 -0.229 3.734 3.960 0.004 0.000 0.219 200 G C 1.662 176.857 174.900 0.492 0.000 1.141 200 G CA 1.078 46.531 45.100 0.588 0.000 0.763 200 G HN 0.400 nan 8.290 nan 0.000 0.554 201 F N 0.674 120.786 119.950 0.270 0.000 2.146 201 F HA 0.068 4.597 4.527 0.004 0.000 0.298 201 F C 2.571 178.502 175.800 0.218 0.000 1.096 201 F CA 1.166 59.303 58.000 0.228 0.000 1.275 201 F CB -0.045 39.036 39.000 0.136 0.000 1.008 201 F HN -0.017 nan 8.300 nan 0.000 0.480 202 M N 0.384 120.011 119.600 0.044 0.000 2.065 202 M HA -0.195 4.288 4.480 0.004 0.000 0.259 202 M C 2.239 178.517 176.300 -0.037 0.000 1.071 202 M CA 2.234 57.487 55.300 -0.078 0.000 1.109 202 M CB -1.651 30.957 32.600 0.014 0.000 1.313 202 M HN 0.133 nan 8.290 nan 0.000 0.408 203 T N 0.002 114.568 114.554 0.021 0.000 2.597 203 T HA -0.218 4.135 4.350 0.004 0.000 0.267 203 T C 1.868 176.607 174.700 0.064 0.000 1.053 203 T CA 2.557 64.651 62.100 -0.009 0.000 1.165 203 T CB -0.652 68.193 68.868 -0.039 0.000 0.863 203 T HN 0.438 nan 8.240 nan 0.000 0.427 204 T N 0.316 114.975 114.554 0.175 0.000 2.720 204 T HA -0.156 4.196 4.350 0.004 0.000 0.268 204 T C 1.661 176.478 174.700 0.195 0.000 1.037 204 T CA 1.623 63.863 62.100 0.233 0.000 1.144 204 T CB -0.531 68.540 68.868 0.339 0.000 0.864 204 T HN 0.520 nan 8.240 nan 0.000 0.444 205 Y N 2.409 122.651 120.300 -0.097 0.000 2.070 205 Y HA -0.219 4.333 4.550 0.004 0.000 0.280 205 Y C 2.318 178.253 175.900 0.059 0.000 1.148 205 Y CA 2.440 60.461 58.100 -0.132 0.000 1.125 205 Y CB -0.711 37.344 38.460 -0.674 0.000 0.975 205 Y HN 0.399 nan 8.280 nan 0.000 0.492 206 M N 0.040 119.551 119.600 -0.149 0.000 2.213 206 M HA 0.025 4.507 4.480 0.004 0.000 0.263 206 M C 2.156 178.431 176.300 -0.041 0.000 1.062 206 M CA 1.949 57.121 55.300 -0.214 0.000 1.105 206 M CB -0.766 31.741 32.600 -0.156 0.000 1.385 206 M HN 0.199 nan 8.290 nan 0.000 0.417 207 A N 1.120 123.977 122.820 0.062 0.000 1.858 207 A HA -0.059 4.263 4.320 0.004 0.000 0.216 207 A C 2.250 179.961 177.584 0.212 0.000 1.190 207 A CA 2.165 54.325 52.037 0.203 0.000 0.617 207 A CB -1.193 17.924 19.000 0.195 0.000 0.827 207 A HN 0.398 nan 8.150 nan 0.000 0.443 208 V N -0.162 119.841 119.914 0.149 0.000 2.515 208 V HA -0.188 3.935 4.120 0.004 0.000 0.250 208 V C 2.740 178.861 176.094 0.046 0.000 1.058 208 V CA 2.113 64.463 62.300 0.083 0.000 1.064 208 V CB -0.796 31.065 31.823 0.064 0.000 0.675 208 V HN 0.670 nan 8.190 nan 0.000 0.461 209 S N -0.290 115.439 115.700 0.047 0.000 2.383 209 S HA -0.236 4.236 4.470 0.004 0.000 0.229 209 S C 1.883 176.548 174.600 0.108 0.000 1.030 209 S CA 1.864 60.072 58.200 0.013 0.000 1.002 209 S CB -0.422 62.633 63.200 -0.242 0.000 0.829 209 S HN 0.588 nan 8.310 nan 0.000 0.467 210 F N 1.848 121.808 119.950 0.017 0.000 2.113 210 F HA 0.118 4.647 4.527 0.004 0.000 0.297 210 F C 1.854 177.664 175.800 0.017 0.000 1.103 210 F CA 1.157 59.194 58.000 0.062 0.000 1.248 210 F CB -0.536 38.558 39.000 0.157 0.000 0.999 210 F HN 0.207 nan 8.300 nan 0.000 0.475 211 I N -0.001 120.543 120.570 -0.043 0.000 2.163 211 I HA -0.265 3.908 4.170 0.004 0.000 0.243 211 I C 2.699 178.697 176.117 -0.198 0.000 1.085 211 I CA 1.612 62.810 61.300 -0.170 0.000 1.347 211 I CB -1.328 36.635 38.000 -0.062 0.000 1.044 211 I HN 0.288 nan 8.210 nan 0.000 0.408 212 G N -0.323 108.391 108.800 -0.143 0.000 2.422 212 G HA2 0.045 4.008 3.960 0.004 0.000 0.218 212 G HA3 0.045 4.008 3.960 0.004 0.000 0.218 212 G C 1.366 176.202 174.900 -0.107 0.000 1.140 212 G CA 0.928 45.949 45.100 -0.132 0.000 0.775 212 G HN 0.614 nan 8.290 nan 0.000 0.545 213 G N -0.168 108.572 108.800 -0.101 0.000 3.099 213 G HA2 -0.418 3.545 3.960 0.004 0.000 0.331 213 G HA3 -0.418 3.545 3.960 0.004 0.000 0.331 213 G C 1.595 176.482 174.900 -0.021 0.000 1.216 213 G CA 2.424 47.471 45.100 -0.087 0.000 0.977 213 G HN 1.397 nan 8.290 nan 0.000 0.600 214 T N -2.935 111.601 114.554 -0.029 0.000 3.022 214 T HA 0.352 4.704 4.350 0.004 0.000 0.250 214 T C 1.210 175.915 174.700 0.009 0.000 1.060 214 T CA 1.378 63.478 62.100 -0.000 0.000 1.013 214 T CB 0.475 69.338 68.868 -0.007 0.000 0.982 214 T HN 0.292 nan 8.240 nan 0.000 0.508 215 D N 1.715 122.111 120.400 -0.006 0.000 2.342 215 D HA 0.394 5.037 4.640 0.004 0.000 0.221 215 D C 1.114 177.436 176.300 0.038 0.000 1.101 215 D CA 0.709 54.712 54.000 0.004 0.000 0.837 215 D CB 0.355 41.136 40.800 -0.030 0.000 0.938 215 D HN 0.723 nan 8.370 nan 0.000 0.508 216 G N 0.246 109.086 108.800 0.066 0.000 2.612 216 G HA2 -0.252 3.710 3.960 0.004 0.000 0.686 216 G HA3 -0.252 3.710 3.960 0.004 0.000 0.686 216 G C 0.256 175.254 174.900 0.164 0.000 1.274 216 G CA -0.258 44.931 45.100 0.148 0.000 0.849 216 G HN 0.204 nan 8.290 nan 0.000 0.595 217 W N 1.075 122.430 121.300 0.092 0.000 2.378 217 W HA 0.124 4.786 4.660 0.004 0.000 0.313 217 W C 2.230 178.823 176.519 0.124 0.000 1.197 217 W CA 2.844 60.235 57.345 0.078 0.000 1.304 217 W CB -0.465 29.075 29.460 0.133 0.000 1.148 217 W HN 0.650 nan 8.180 nan 0.000 0.494 218 F N 1.965 121.795 119.950 -0.199 0.000 2.134 218 F HA -0.121 4.408 4.527 0.004 0.000 0.299 218 F C 2.229 177.820 175.800 -0.347 0.000 1.097 218 F CA 2.688 60.359 58.000 -0.548 0.000 1.264 218 F CB -1.170 37.774 39.000 -0.093 0.000 1.001 218 F HN -0.016 nan 8.300 nan 0.000 0.479 219 A N 0.750 123.317 122.820 -0.422 0.000 1.927 219 A HA -0.168 4.154 4.320 0.004 0.000 0.220 219 A C 2.545 179.863 177.584 -0.444 0.000 1.185 219 A CA 2.015 53.774 52.037 -0.463 0.000 0.639 219 A CB -1.925 16.966 19.000 -0.182 0.000 0.820 219 A HN 0.564 nan 8.150 nan 0.000 0.451 220 G N -0.669 107.915 108.800 -0.360 0.000 2.442 220 G HA2 -0.132 3.830 3.960 0.004 0.000 0.219 220 G HA3 -0.132 3.830 3.960 0.004 0.000 0.219 220 G C 1.511 176.206 174.900 -0.342 0.000 1.141 220 G CA 1.315 46.235 45.100 -0.299 0.000 0.763 220 G HN 0.363 nan 8.290 nan 0.000 0.554 221 V N 0.845 120.456 119.914 -0.504 0.000 2.233 221 V HA -0.213 3.909 4.120 0.004 0.000 0.247 221 V C 2.994 178.836 176.094 -0.420 0.000 1.050 221 V CA 2.338 64.386 62.300 -0.421 0.000 1.010 221 V CB -0.834 30.705 31.823 -0.473 0.000 0.637 221 V HN 0.489 nan 8.190 nan 0.000 0.444 222 S N -0.713 114.611 115.700 -0.627 0.000 2.383 222 S HA -0.300 4.172 4.470 0.004 0.000 0.229 222 S C 2.119 176.511 174.600 -0.347 0.000 1.030 222 S CA 2.305 60.190 58.200 -0.524 0.000 1.002 222 S CB -0.307 62.495 63.200 -0.663 0.000 0.829 222 S HN 0.628 nan 8.310 nan 0.000 0.467 223 K N 0.819 121.036 120.400 -0.306 0.000 2.025 223 K HA -0.110 4.213 4.320 0.004 0.000 0.207 223 K C 2.432 178.939 176.600 -0.155 0.000 1.049 223 K CA 1.769 57.933 56.287 -0.205 0.000 0.933 223 K CB -0.347 32.044 32.500 -0.182 0.000 0.714 223 K HN 0.666 nan 8.250 nan 0.000 0.438 224 M N -0.503 119.014 119.600 -0.138 0.000 2.296 224 M HA -0.065 4.417 4.480 0.004 0.000 0.265 224 M C 1.908 178.187 176.300 -0.034 0.000 1.064 224 M CA 1.379 56.657 55.300 -0.036 0.000 1.109 224 M CB -0.288 32.334 32.600 0.037 0.000 1.396 224 M HN -0.001 nan 8.290 nan 0.000 0.430 225 V N 1.310 121.066 119.914 -0.264 0.000 2.548 225 V HA -0.213 3.909 4.120 0.004 0.000 0.249 225 V C 1.946 177.891 176.094 -0.249 0.000 1.055 225 V CA 2.587 64.554 62.300 -0.555 0.000 1.065 225 V CB -0.407 30.852 31.823 -0.940 0.000 0.681 225 V HN 0.620 nan 8.190 nan 0.000 0.462 226 D N 0.417 120.708 120.400 -0.182 0.000 2.117 226 D HA -0.077 4.566 4.640 0.004 0.000 0.198 226 D C 1.994 178.267 176.300 -0.045 0.000 0.982 226 D CA 1.658 55.593 54.000 -0.109 0.000 0.828 226 D CB -0.121 40.610 40.800 -0.116 0.000 0.967 226 D HN 0.461 nan 8.370 nan 0.000 0.464 227 A N -0.587 122.214 122.820 -0.031 0.000 2.119 227 A HA 0.478 4.801 4.320 0.004 0.000 0.216 227 A C 1.356 178.984 177.584 0.073 0.000 1.152 227 A CA 1.029 53.072 52.037 0.009 0.000 0.708 227 A CB 0.025 19.021 19.000 -0.007 0.000 0.805 227 A HN 0.296 nan 8.150 nan 0.000 0.460 228 A N -0.339 122.545 122.820 0.107 0.000 3.410 228 A HA 0.554 4.877 4.320 0.004 0.000 0.276 228 A C -1.794 175.958 177.584 0.281 0.000 0.995 228 A CA -0.547 51.593 52.037 0.172 0.000 0.934 228 A CB 0.457 19.513 19.000 0.094 0.000 1.191 228 A HN 0.151 nan 8.150 nan 0.000 0.511 229 P HA -0.049 nan 4.420 nan 0.000 0.225 229 P C 1.621 179.081 177.300 0.267 0.000 1.156 229 P CA 1.505 64.756 63.100 0.250 0.000 0.787 229 P CB 0.084 31.870 31.700 0.145 0.000 0.802 230 G N -0.036 108.861 108.800 0.162 0.000 2.462 230 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 230 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 230 G C 0.941 175.748 174.900 -0.155 0.000 1.121 230 G CA 0.710 45.805 45.100 -0.008 0.000 0.758 230 G HN 0.368 nan 8.290 nan 0.000 0.559 231 H N -1.380 117.601 119.070 -0.148 0.000 2.533 231 H HA 0.313 4.872 4.556 0.004 0.000 0.271 231 H C 0.646 175.556 175.328 -0.698 0.000 1.000 231 H CA 0.003 55.793 56.048 -0.429 0.000 1.149 231 H CB 0.087 29.521 29.762 -0.548 0.000 1.375 231 H HN 0.439 nan 8.280 nan 0.000 0.582 232 F N -0.605 119.266 119.950 -0.131 0.000 2.746 232 F HA 0.185 4.714 4.527 0.004 0.000 0.320 232 F C 0.812 176.427 175.800 -0.308 0.000 1.097 232 F CA -0.467 57.399 58.000 -0.222 0.000 1.195 232 F CB 0.526 39.470 39.000 -0.093 0.000 1.056 232 F HN -0.048 nan 8.300 nan 0.000 0.562 233 E N 1.467 121.530 120.200 -0.229 0.000 2.417 233 E HA 0.001 4.353 4.350 0.004 0.000 0.261 233 E C 0.944 177.349 176.600 -0.326 0.000 1.000 233 E CA -0.040 56.060 56.400 -0.500 0.000 0.919 233 E CB 0.625 29.971 29.700 -0.588 0.000 0.955 233 E HN 0.107 nan 8.360 nan 0.000 0.455 234 M N 2.820 122.297 119.600 -0.205 0.000 2.516 234 M HA 0.129 4.612 4.480 0.004 0.000 0.259 234 M C -0.113 176.197 176.300 0.017 0.000 1.146 234 M CA 0.454 55.702 55.300 -0.087 0.000 1.122 234 M CB -0.066 32.561 32.600 0.044 0.000 1.341 234 M HN 0.333 nan 8.290 nan 0.000 0.478 235 I N 0.205 120.788 120.570 0.021 0.000 2.476 235 I HA 0.372 4.544 4.170 0.004 0.000 0.281 235 I C -0.571 175.563 176.117 0.028 0.000 1.040 235 I CA -0.660 60.687 61.300 0.079 0.000 1.094 235 I CB 0.691 38.808 38.000 0.196 0.000 1.219 235 I HN -0.136 nan 8.210 nan 0.000 0.450 236 L N 4.108 125.358 121.223 0.045 0.000 2.395 236 L HA 0.399 4.741 4.340 0.004 0.000 0.269 236 L C -0.001 176.959 176.870 0.150 0.000 1.133 236 L CA -0.297 54.590 54.840 0.078 0.000 0.812 236 L CB 0.654 42.789 42.059 0.127 0.000 1.125 236 L HN 0.522 nan 8.230 nan 0.000 0.452 237 D N 0.569 120.974 120.400 0.008 0.000 2.312 237 D HA 0.105 4.747 4.640 0.004 0.000 0.248 237 D C 0.805 176.863 176.300 -0.404 0.000 1.086 237 D CA -0.367 53.556 54.000 -0.127 0.000 0.948 237 D CB 1.108 41.837 40.800 -0.119 0.000 1.162 237 D HN 0.439 nan 8.370 nan 0.000 0.446 238 Q N 0.229 119.631 119.800 -0.664 0.000 2.135 238 Q HA -0.171 4.171 4.340 0.004 0.000 0.204 238 Q C 1.920 177.677 176.000 -0.404 0.000 0.981 238 Q CA 1.613 56.890 55.803 -0.876 0.000 0.856 238 Q CB -0.004 28.402 28.738 -0.553 0.000 0.902 238 Q HN 0.568 nan 8.270 nan 0.000 0.425 239 S N 1.094 116.648 115.700 -0.244 0.000 2.365 239 S HA -0.174 4.298 4.470 0.004 0.000 0.225 239 S C 1.068 175.607 174.600 -0.102 0.000 1.039 239 S CA 0.737 58.854 58.200 -0.138 0.000 1.033 239 S CB -0.572 62.566 63.200 -0.102 0.000 0.887 239 S HN 0.304 nan 8.310 nan 0.000 0.447 240 N N 3.464 122.107 118.700 -0.095 0.000 2.412 240 N HA 0.069 4.812 4.740 0.004 0.000 0.258 240 N C -1.477 174.033 175.510 0.000 0.000 1.236 240 N CA -1.135 51.887 53.050 -0.047 0.000 0.882 240 N CB 1.170 39.636 38.487 -0.034 0.000 1.066 240 N HN 0.174 nan 8.380 nan 0.000 0.465 241 P HA -0.087 nan 4.420 nan 0.000 0.218 241 P C 0.833 178.156 177.300 0.038 0.000 1.152 241 P CA 0.917 64.028 63.100 0.018 0.000 0.826 241 P CB 0.425 32.127 31.700 0.003 0.000 0.790 242 Q N -0.979 118.827 119.800 0.009 0.000 2.291 242 Q HA -0.185 4.158 4.340 0.004 0.000 0.206 242 Q C 2.018 178.015 176.000 -0.005 0.000 0.976 242 Q CA 0.898 56.696 55.803 -0.008 0.000 0.875 242 Q CB -1.134 27.569 28.738 -0.059 0.000 0.927 242 Q HN 0.341 nan 8.270 nan 0.000 0.450 243 Y N 1.007 121.249 120.300 -0.097 0.000 2.096 243 Y HA -0.372 4.181 4.550 0.004 0.000 0.276 243 Y C 2.187 178.013 175.900 -0.123 0.000 1.209 243 Y CA 2.377 60.414 58.100 -0.105 0.000 1.137 243 Y CB -0.338 38.069 38.460 -0.088 0.000 0.956 243 Y HN 0.104 nan 8.280 nan 0.000 0.506 244 M N 0.639 120.207 119.600 -0.052 0.000 2.435 244 M HA -0.236 4.246 4.480 0.004 0.000 0.262 244 M C 1.260 177.377 176.300 -0.304 0.000 1.065 244 M CA 1.970 57.173 55.300 -0.162 0.000 1.076 244 M CB -0.547 32.043 32.600 -0.018 0.000 1.403 244 M HN 0.435 nan 8.290 nan 0.000 0.454 245 N N -1.710 116.832 118.700 -0.263 0.000 2.405 245 N HA 0.103 4.846 4.740 0.004 0.000 0.175 245 N C -0.436 174.800 175.510 -0.457 0.000 1.051 245 N CA 0.112 52.967 53.050 -0.325 0.000 0.899 245 N CB 0.651 39.135 38.487 -0.006 0.000 1.000 245 N HN 0.131 nan 8.380 nan 0.000 0.451 246 L N 0.812 121.793 121.223 -0.403 0.000 2.613 246 L HA 0.324 4.667 4.340 0.004 0.000 0.275 246 L C -2.737 173.874 176.870 -0.433 0.000 1.453 246 L CA -1.378 53.258 54.840 -0.341 0.000 0.725 246 L CB 1.355 43.309 42.059 -0.174 0.000 1.013 246 L HN -0.202 nan 8.230 nan 0.000 0.520 247 P HA 0.279 nan 4.420 nan 0.000 0.249 247 P C 1.044 178.124 177.300 -0.367 0.000 1.737 247 P CA 0.556 63.041 63.100 -1.026 0.000 1.128 247 P CB 0.274 31.401 31.700 -0.954 0.000 1.942 248 G N 3.713 112.454 108.800 -0.098 0.000 2.629 248 G HA2 -0.382 3.581 3.960 0.004 0.000 0.313 248 G HA3 -0.382 3.581 3.960 0.004 0.000 0.313 248 G C 0.966 175.866 174.900 -0.000 0.000 1.217 248 G CA 0.438 45.579 45.100 0.068 0.000 0.994 248 G HN 0.471 nan 8.290 nan 0.000 0.549 249 I N -0.234 120.350 120.570 0.024 0.000 3.001 249 I HA 0.400 4.572 4.170 0.004 0.000 0.268 249 I C 2.798 178.886 176.117 -0.049 0.000 1.267 249 I CA 1.677 62.972 61.300 -0.009 0.000 1.472 249 I CB -0.673 37.332 38.000 0.009 0.000 1.089 249 I HN 0.670 nan 8.210 nan 0.000 0.468 250 A N 1.721 124.498 122.820 -0.072 0.000 1.948 250 A HA -0.160 4.163 4.320 0.004 0.000 0.220 250 A C 2.446 179.940 177.584 -0.150 0.000 1.177 250 A CA 2.220 54.196 52.037 -0.102 0.000 0.636 250 A CB -1.139 17.770 19.000 -0.151 0.000 0.815 250 A HN 0.343 nan 8.150 nan 0.000 0.449 251 V N -0.017 119.785 119.914 -0.187 0.000 2.233 251 V HA -0.347 3.776 4.120 0.004 0.000 0.252 251 V C 2.569 178.495 176.094 -0.280 0.000 1.063 251 V CA 2.432 64.586 62.300 -0.244 0.000 1.032 251 V CB -0.683 31.042 31.823 -0.163 0.000 0.645 251 V HN 0.616 nan 8.190 nan 0.000 0.446 252 L N -0.515 120.592 121.223 -0.193 0.000 2.022 252 L HA -0.004 4.338 4.340 0.004 0.000 0.204 252 L C 2.302 179.199 176.870 0.045 0.000 1.076 252 L CA 1.980 56.720 54.840 -0.166 0.000 0.749 252 L CB -0.544 41.416 42.059 -0.164 0.000 0.903 252 L HN 0.401 nan 8.230 nan 0.000 0.439 253 I N -2.773 117.841 120.570 0.074 0.000 3.603 253 I HA 0.257 4.430 4.170 0.004 0.000 0.297 253 I C 1.194 177.434 176.117 0.206 0.000 1.269 253 I CA 0.292 61.698 61.300 0.176 0.000 1.361 253 I CB -0.320 37.718 38.000 0.065 0.000 1.063 253 I HN 0.101 nan 8.210 nan 0.000 0.448 254 G N 0.584 109.452 108.800 0.113 0.000 3.039 254 G HA2 0.403 4.365 3.960 0.004 0.000 0.159 254 G HA3 0.403 4.365 3.960 0.004 0.000 0.159 254 G C 0.898 175.852 174.900 0.090 0.000 1.284 254 G CA -0.090 45.052 45.100 0.071 0.000 0.996 254 G HN 0.093 nan 8.290 nan 0.000 0.592 255 G N -0.495 108.314 108.800 0.016 0.000 2.564 255 G HA2 -0.108 3.854 3.960 0.004 0.000 0.217 255 G HA3 -0.108 3.854 3.960 0.004 0.000 0.217 255 G C 1.580 176.507 174.900 0.045 0.000 1.120 255 G CA 0.988 46.116 45.100 0.046 0.000 0.752 255 G HN 0.323 nan 8.290 nan 0.000 0.558 256 L N -0.627 120.553 121.223 -0.071 0.000 2.017 256 L HA 0.039 4.381 4.340 0.004 0.000 0.208 256 L C 2.556 179.407 176.870 -0.032 0.000 1.073 256 L CA 1.643 56.384 54.840 -0.165 0.000 0.745 256 L CB -0.612 41.193 42.059 -0.424 0.000 0.894 256 L HN 0.442 nan 8.230 nan 0.000 0.432 257 W N -1.120 120.212 121.300 0.054 0.000 2.305 257 W HA -0.298 4.365 4.660 0.004 0.000 0.308 257 W C 2.488 179.117 176.519 0.183 0.000 1.226 257 W CA 1.445 58.858 57.345 0.112 0.000 1.253 257 W CB -0.835 28.673 29.460 0.079 0.000 1.146 257 W HN -0.024 nan 8.180 nan 0.000 0.507 258 V N 0.793 120.942 119.914 0.391 0.000 2.231 258 V HA -0.407 3.716 4.120 0.004 0.000 0.248 258 V C 2.404 178.715 176.094 0.362 0.000 1.054 258 V CA 2.353 64.852 62.300 0.332 0.000 1.015 258 V CB -1.713 30.241 31.823 0.219 0.000 0.638 258 V HN 0.305 nan 8.190 nan 0.000 0.444 259 A N 0.097 123.094 122.820 0.295 0.000 1.892 259 A HA -0.326 3.997 4.320 0.004 0.000 0.218 259 A C 2.018 179.858 177.584 0.426 0.000 1.188 259 A CA 2.695 54.927 52.037 0.325 0.000 0.631 259 A CB -0.887 18.297 19.000 0.307 0.000 0.822 259 A HN 0.761 nan 8.150 nan 0.000 0.447 260 N N -0.659 118.288 118.700 0.411 0.000 2.132 260 N HA -0.027 4.715 4.740 0.004 0.000 0.187 260 N C 1.502 177.398 175.510 0.643 0.000 1.038 260 N CA 0.904 54.275 53.050 0.536 0.000 0.846 260 N CB -0.226 38.492 38.487 0.385 0.000 1.012 260 N HN 0.206 nan 8.380 nan 0.000 0.429 261 L N 1.035 122.618 121.223 0.600 0.000 1.976 261 L HA -0.264 4.078 4.340 0.004 0.000 0.223 261 L C 2.235 179.486 176.870 0.636 0.000 1.081 261 L CA 1.748 56.925 54.840 0.562 0.000 0.784 261 L CB -1.573 40.834 42.059 0.581 0.000 0.896 261 L HN 0.297 nan 8.230 nan 0.000 0.438 262 Y N -1.227 119.400 120.300 0.545 0.000 2.114 262 Y HA -0.369 4.184 4.550 0.004 0.000 0.282 262 Y C 2.750 178.930 175.900 0.466 0.000 1.165 262 Y CA 2.066 60.491 58.100 0.542 0.000 1.148 262 Y CB -0.608 38.079 38.460 0.379 0.000 0.972 262 Y HN 0.271 nan 8.280 nan 0.000 0.504 263 Y N -0.878 119.569 120.300 0.245 0.000 2.109 263 Y HA -0.212 4.341 4.550 0.004 0.000 0.285 263 Y C 1.760 177.501 175.900 -0.266 0.000 1.131 263 Y CA 1.956 59.990 58.100 -0.110 0.000 1.121 263 Y CB -0.816 37.523 38.460 -0.201 0.000 0.987 263 Y HN 0.195 nan 8.280 nan 0.000 0.495 264 W N -0.447 121.088 121.300 0.391 0.000 2.558 264 W HA 0.128 4.791 4.660 0.004 0.000 0.317 264 W C 2.818 179.338 176.519 0.001 0.000 1.139 264 W CA 1.226 58.700 57.345 0.216 0.000 1.408 264 W CB -1.166 28.433 29.460 0.233 0.000 1.184 264 W HN 0.090 nan 8.180 nan 0.000 0.481 265 G N 0.372 109.279 108.800 0.179 0.000 2.624 265 G HA2 -0.311 3.652 3.960 0.004 0.000 0.221 265 G HA3 -0.311 3.652 3.960 0.004 0.000 0.221 265 G C 1.036 175.749 174.900 -0.313 0.000 1.169 265 G CA 1.643 46.588 45.100 -0.259 0.000 0.771 265 G HN 0.172 nan 8.290 nan 0.000 0.598 266 F N -0.358 119.641 119.950 0.081 0.000 2.429 266 F HA 0.260 4.789 4.527 0.004 0.000 0.245 266 F C 2.242 177.835 175.800 -0.344 0.000 1.048 266 F CA 0.312 58.210 58.000 -0.170 0.000 1.013 266 F CB -1.007 37.961 39.000 -0.053 0.000 1.141 266 F HN 0.021 nan 8.300 nan 0.000 0.653 267 N N 0.364 119.007 118.700 -0.095 0.000 2.182 267 N HA -0.227 4.516 4.740 0.004 0.000 0.200 267 N C 0.513 175.811 175.510 -0.353 0.000 0.989 267 N CA 1.102 53.982 53.050 -0.285 0.000 0.907 267 N CB -0.450 37.779 38.487 -0.430 0.000 1.048 267 N HN 0.125 nan 8.380 nan 0.000 0.494 268 Q N 0.641 120.254 119.800 -0.312 0.000 2.504 268 Q HA -0.158 4.184 4.340 0.004 0.000 0.263 268 Q C 0.359 176.267 176.000 -0.153 0.000 1.343 268 Q CA 0.339 56.024 55.803 -0.197 0.000 0.924 268 Q CB -0.573 28.113 28.738 -0.087 0.000 1.551 268 Q HN 0.569 nan 8.270 nan 0.000 0.520 269 Y N 0.532 120.723 120.300 -0.182 0.000 2.181 269 Y HA -0.212 4.341 4.550 0.005 0.000 0.288 269 Y C 2.053 177.906 175.900 -0.079 0.000 1.146 269 Y CA 0.877 58.894 58.100 -0.138 0.000 1.164 269 Y CB -0.219 38.170 38.460 -0.119 0.000 0.982 269 Y HN 0.484 nan 8.280 nan 0.000 0.515 270 I N -0.773 119.882 120.570 0.143 0.000 2.756 270 I HA -0.231 3.942 4.170 0.004 0.000 0.262 270 I C 2.151 178.335 176.117 0.112 0.000 1.225 270 I CA 1.159 62.525 61.300 0.109 0.000 1.472 270 I CB -0.479 37.581 38.000 0.099 0.000 1.094 270 I HN 0.264 nan 8.210 nan 0.000 0.454 271 I N 0.638 121.261 120.570 0.089 0.000 2.163 271 I HA -0.305 3.868 4.170 0.004 0.000 0.240 271 I C 2.751 178.894 176.117 0.043 0.000 1.081 271 I CA 1.466 62.819 61.300 0.089 0.000 1.353 271 I CB 0.054 38.092 38.000 0.063 0.000 1.054 271 I HN 0.201 nan 8.210 nan 0.000 0.407 272 Q N 0.700 120.488 119.800 -0.020 0.000 1.993 272 Q HA -0.235 4.107 4.340 0.004 0.000 0.202 272 Q C 2.454 178.484 176.000 0.050 0.000 0.984 272 Q CA 2.932 58.715 55.803 -0.034 0.000 0.837 272 Q CB -0.582 28.079 28.738 -0.128 0.000 0.902 272 Q HN 0.420 nan 8.270 nan 0.000 0.423 273 R N -0.534 120.010 120.500 0.074 0.000 2.117 273 R HA -0.122 4.220 4.340 0.004 0.000 0.243 273 R C 2.237 178.584 176.300 0.079 0.000 1.143 273 R CA 2.187 58.339 56.100 0.086 0.000 0.968 273 R CB -1.875 28.476 30.300 0.086 0.000 0.863 273 R HN 0.501 nan 8.270 nan 0.000 0.444 274 T N 0.383 114.987 114.554 0.084 0.000 3.043 274 T HA 0.140 4.492 4.350 0.004 0.000 0.263 274 T C 1.978 176.725 174.700 0.077 0.000 1.094 274 T CA 0.870 63.023 62.100 0.088 0.000 1.127 274 T CB -0.000 68.936 68.868 0.114 0.000 0.905 274 T HN 0.264 nan 8.240 nan 0.000 0.490 275 L N 1.046 122.312 121.223 0.071 0.000 2.156 275 L HA 0.176 4.519 4.340 0.004 0.000 0.208 275 L C 2.186 179.090 176.870 0.058 0.000 1.095 275 L CA 0.488 55.363 54.840 0.059 0.000 0.770 275 L CB -0.355 41.735 42.059 0.052 0.000 0.914 275 L HN 0.164 nan 8.230 nan 0.000 0.439 276 A N -0.551 122.314 122.820 0.075 0.000 2.478 276 A HA 0.368 4.690 4.320 0.004 0.000 0.239 276 A C 1.420 179.035 177.584 0.051 0.000 1.480 276 A CA 0.842 52.929 52.037 0.082 0.000 1.308 276 A CB -0.744 18.327 19.000 0.118 0.000 0.899 276 A HN 0.385 nan 8.150 nan 0.000 0.600 277 A N 0.144 122.987 122.820 0.038 0.000 2.182 277 A HA 0.514 4.836 4.320 0.004 0.000 0.222 277 A C 0.988 178.577 177.584 0.008 0.000 1.904 277 A CA 0.900 52.950 52.037 0.022 0.000 0.808 277 A CB 0.122 19.135 19.000 0.022 0.000 1.404 277 A HN 0.465 nan 8.150 nan 0.000 0.587 278 K N -0.522 119.876 120.400 -0.003 0.000 2.352 278 K HA 0.501 4.824 4.320 0.004 0.000 0.240 278 K C -0.792 175.797 176.600 -0.018 0.000 1.017 278 K CA -0.387 55.891 56.287 -0.016 0.000 0.851 278 K CB 1.729 34.209 32.500 -0.033 0.000 1.261 278 K HN 0.275 nan 8.250 nan 0.000 0.451 279 S N 1.051 116.736 115.700 -0.024 0.000 4.667 279 S HA -0.134 4.338 4.470 0.004 0.000 0.551 279 S C 1.343 175.919 174.600 -0.040 0.000 0.855 279 S CA 0.000 58.180 58.200 -0.033 0.000 1.181 279 S CB -0.516 62.660 63.200 -0.040 0.000 1.890 279 S HN 0.468 nan 8.310 nan 0.000 0.374 280 V N 4.032 123.924 119.914 -0.038 0.000 2.324 280 V HA -0.246 3.876 4.120 0.004 0.000 0.250 280 V C 2.505 178.551 176.094 -0.079 0.000 1.060 280 V CA 2.323 64.595 62.300 -0.048 0.000 1.042 280 V CB -1.013 30.781 31.823 -0.049 0.000 0.650 280 V HN 1.002 nan 8.190 nan 0.000 0.450 281 S N -0.189 115.460 115.700 -0.085 0.000 2.393 281 S HA -0.391 4.081 4.470 0.004 0.000 0.235 281 S C 2.107 176.645 174.600 -0.103 0.000 1.061 281 S CA 2.662 60.801 58.200 -0.102 0.000 1.129 281 S CB -0.354 62.800 63.200 -0.077 0.000 1.011 281 S HN 0.785 nan 8.310 nan 0.000 0.436 282 E N 0.071 120.220 120.200 -0.086 0.000 2.107 282 E HA 0.061 4.414 4.350 0.004 0.000 0.191 282 E C 2.153 178.695 176.600 -0.097 0.000 0.982 282 E CA 0.787 57.125 56.400 -0.103 0.000 0.809 282 E CB -0.505 29.143 29.700 -0.087 0.000 0.756 282 E HN 0.623 nan 8.360 nan 0.000 0.459 283 A N 0.841 123.625 122.820 -0.061 0.000 1.986 283 A HA -0.299 4.023 4.320 0.004 0.000 0.220 283 A C 2.047 179.623 177.584 -0.014 0.000 1.171 283 A CA 1.807 53.828 52.037 -0.026 0.000 0.640 283 A CB -0.564 18.431 19.000 -0.008 0.000 0.811 283 A HN 0.375 nan 8.150 nan 0.000 0.451 284 Q N -0.515 119.255 119.800 -0.051 0.000 2.084 284 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 284 Q C 2.030 178.105 176.000 0.126 0.000 0.978 284 Q CA 1.693 57.481 55.803 -0.025 0.000 0.844 284 Q CB -0.206 28.358 28.738 -0.291 0.000 0.898 284 Q HN 0.672 nan 8.270 nan 0.000 0.426 285 K N -0.035 120.354 120.400 -0.019 0.000 2.152 285 K HA -0.133 4.190 4.320 0.004 0.000 0.206 285 K C 2.065 178.532 176.600 -0.220 0.000 1.048 285 K CA 1.142 57.309 56.287 -0.199 0.000 0.933 285 K CB -0.264 31.930 32.500 -0.509 0.000 0.721 285 K HN 0.294 nan 8.250 nan 0.000 0.447 286 G N 1.115 109.869 108.800 -0.077 0.000 2.408 286 G HA2 -0.199 3.763 3.960 0.004 0.000 0.217 286 G HA3 -0.199 3.763 3.960 0.004 0.000 0.217 286 G C 1.478 176.490 174.900 0.186 0.000 1.150 286 G CA 0.370 45.533 45.100 0.104 0.000 0.776 286 G HN 0.135 nan 8.290 nan 0.000 0.542 287 I N 0.167 120.820 120.570 0.138 0.000 2.252 287 I HA -0.138 4.035 4.170 0.004 0.000 0.245 287 I C 2.762 178.942 176.117 0.105 0.000 1.102 287 I CA 0.434 61.818 61.300 0.139 0.000 1.385 287 I CB 0.019 38.122 38.000 0.171 0.000 1.064 287 I HN 0.037 nan 8.210 nan 0.000 0.414 288 V N 0.537 120.508 119.914 0.095 0.000 2.261 288 V HA -0.325 3.797 4.120 0.004 0.000 0.246 288 V C 2.242 178.382 176.094 0.076 0.000 1.047 288 V CA 2.155 64.438 62.300 -0.028 0.000 1.015 288 V CB -0.683 31.028 31.823 -0.186 0.000 0.642 288 V HN 0.443 nan 8.190 nan 0.000 0.446 289 F N 1.623 121.549 119.950 -0.040 0.000 2.126 289 F HA -0.200 4.329 4.527 0.004 0.000 0.299 289 F C 2.230 178.164 175.800 0.223 0.000 1.096 289 F CA 1.573 59.640 58.000 0.111 0.000 1.255 289 F CB -0.737 38.359 39.000 0.159 0.000 0.997 289 F HN 0.077 nan 8.300 nan 0.000 0.479 290 A N 0.800 123.615 122.820 -0.009 0.000 1.883 290 A HA -0.108 4.214 4.320 0.004 0.000 0.217 290 A C 2.497 180.016 177.584 -0.107 0.000 1.186 290 A CA 2.234 54.208 52.037 -0.104 0.000 0.624 290 A CB -1.711 17.315 19.000 0.043 0.000 0.822 290 A HN 0.588 nan 8.150 nan 0.000 0.444 291 A N -1.157 121.625 122.820 -0.063 0.000 1.917 291 A HA -0.145 4.177 4.320 0.004 0.000 0.219 291 A C 2.102 179.680 177.584 -0.010 0.000 1.182 291 A CA 1.772 53.763 52.037 -0.076 0.000 0.633 291 A CB -0.812 18.152 19.000 -0.059 0.000 0.819 291 A HN 0.837 nan 8.150 nan 0.000 0.448 292 F N 0.645 120.533 119.950 -0.104 0.000 2.171 292 F HA -0.148 4.381 4.527 0.004 0.000 0.300 292 F C 1.848 177.600 175.800 -0.079 0.000 1.090 292 F CA 1.702 59.663 58.000 -0.066 0.000 1.293 292 F CB -0.153 38.840 39.000 -0.010 0.000 1.013 292 F HN 0.153 nan 8.300 nan 0.000 0.486 293 L N 0.235 121.448 121.223 -0.017 0.000 2.046 293 L HA -0.221 4.122 4.340 0.004 0.000 0.208 293 L C 2.500 179.330 176.870 -0.066 0.000 1.077 293 L CA 1.160 55.951 54.840 -0.082 0.000 0.747 293 L CB -0.861 41.115 42.059 -0.138 0.000 0.896 293 L HN 0.028 nan 8.230 nan 0.000 0.432 294 K N 0.499 120.875 120.400 -0.039 0.000 2.218 294 K HA -0.145 4.178 4.320 0.004 0.000 0.205 294 K C 2.044 178.759 176.600 0.191 0.000 1.046 294 K CA 1.147 57.461 56.287 0.044 0.000 0.933 294 K CB -0.358 32.143 32.500 0.002 0.000 0.728 294 K HN 0.380 nan 8.250 nan 0.000 0.454 295 L N 0.415 121.699 121.223 0.102 0.000 2.083 295 L HA -0.182 4.160 4.340 0.004 0.000 0.209 295 L C 2.000 179.126 176.870 0.427 0.000 1.083 295 L CA 0.829 55.796 54.840 0.211 0.000 0.752 295 L CB -0.409 41.507 42.059 -0.239 0.000 0.899 295 L HN 0.083 nan 8.230 nan 0.000 0.433 296 I N -1.096 119.558 120.570 0.140 0.000 3.059 296 I HA -0.094 4.078 4.170 0.004 0.000 0.270 296 I C 2.475 178.805 176.117 0.354 0.000 1.238 296 I CA 0.608 62.025 61.300 0.194 0.000 1.478 296 I CB -0.903 37.083 38.000 -0.023 0.000 1.097 296 I HN 0.005 nan 8.210 nan 0.000 0.455 297 V N 2.685 122.733 119.914 0.224 0.000 2.255 297 V HA -0.188 3.934 4.120 0.004 0.000 0.247 297 V C -0.052 176.080 176.094 0.064 0.000 1.051 297 V CA 2.245 64.599 62.300 0.090 0.000 1.018 297 V CB -1.937 29.886 31.823 -0.001 0.000 0.641 297 V HN 0.257 nan 8.190 nan 0.000 0.445 298 P HA -0.155 nan 4.420 nan 0.000 0.218 298 P C 1.350 178.555 177.300 -0.158 0.000 1.146 298 P CA 1.520 64.478 63.100 -0.236 0.000 0.813 298 P CB -0.169 31.209 31.700 -0.537 0.000 0.778 299 F N -1.895 118.124 119.950 0.114 0.000 2.661 299 F HA 0.040 4.570 4.527 0.004 0.000 0.298 299 F C 1.887 177.812 175.800 0.208 0.000 1.137 299 F CA 0.849 58.967 58.000 0.198 0.000 1.454 299 F CB -0.649 38.505 39.000 0.257 0.000 1.103 299 F HN -0.122 nan 8.300 nan 0.000 0.577 300 L N -1.266 120.123 121.223 0.276 0.000 2.642 300 L HA 0.116 4.459 4.340 0.004 0.000 0.233 300 L C 1.769 178.696 176.870 0.095 0.000 1.077 300 L CA 0.187 55.176 54.840 0.248 0.000 0.879 300 L CB -0.062 42.116 42.059 0.199 0.000 1.151 300 L HN 0.065 nan 8.230 nan 0.000 0.495 301 V N -3.843 116.022 119.914 -0.082 0.000 2.950 301 V HA 0.089 4.212 4.120 0.004 0.000 0.231 301 V C 2.025 178.063 176.094 -0.094 0.000 1.205 301 V CA 0.646 62.831 62.300 -0.192 0.000 1.239 301 V CB 0.026 31.620 31.823 -0.381 0.000 1.050 301 V HN 0.048 nan 8.190 nan 0.000 0.498 302 V N -0.971 118.845 119.914 -0.164 0.000 2.788 302 V HA 0.050 4.173 4.120 0.004 0.000 0.251 302 V C 2.350 178.376 176.094 -0.113 0.000 1.068 302 V CA 1.930 64.116 62.300 -0.189 0.000 1.090 302 V CB -0.027 31.596 31.823 -0.333 0.000 0.710 302 V HN 0.441 nan 8.190 nan 0.000 0.467 303 L N 0.877 122.066 121.223 -0.056 0.000 2.131 303 L HA 0.234 4.577 4.340 0.004 0.000 0.206 303 L C -0.107 176.841 176.870 0.131 0.000 1.087 303 L CA 1.801 56.652 54.840 0.018 0.000 0.767 303 L CB -1.442 40.671 42.059 0.090 0.000 0.917 303 L HN 0.258 nan 8.230 nan 0.000 0.441 304 P HA -0.110 nan 4.420 nan 0.000 0.216 304 P C 1.665 179.117 177.300 0.253 0.000 1.150 304 P CA 1.753 65.022 63.100 0.282 0.000 0.837 304 P CB -0.345 31.630 31.700 0.458 0.000 0.786 305 G N -0.080 108.847 108.800 0.212 0.000 2.469 305 G HA2 -0.255 3.707 3.960 0.004 0.000 0.219 305 G HA3 -0.255 3.707 3.960 0.004 0.000 0.219 305 G C 1.517 176.506 174.900 0.149 0.000 1.150 305 G CA 0.702 45.934 45.100 0.219 0.000 0.763 305 G HN 0.250 nan 8.290 nan 0.000 0.561 306 I N 1.152 121.738 120.570 0.027 0.000 2.286 306 I HA -0.098 4.075 4.170 0.004 0.000 0.245 306 I C 3.284 179.422 176.117 0.036 0.000 1.104 306 I CA 0.818 62.066 61.300 -0.087 0.000 1.397 306 I CB -0.298 37.585 38.000 -0.195 0.000 1.072 306 I HN 0.247 nan 8.210 nan 0.000 0.417 307 A N 1.088 123.982 122.820 0.123 0.000 1.877 307 A HA -0.165 4.158 4.320 0.004 0.000 0.216 307 A C 2.584 180.286 177.584 0.195 0.000 1.186 307 A CA 1.924 54.059 52.037 0.163 0.000 0.620 307 A CB -0.837 18.277 19.000 0.190 0.000 0.822 307 A HN 0.417 nan 8.150 nan 0.000 0.443 308 A N -1.301 121.672 122.820 0.255 0.000 1.883 308 A HA -0.143 4.179 4.320 0.004 0.000 0.217 308 A C 2.146 179.897 177.584 0.279 0.000 1.186 308 A CA 1.767 54.009 52.037 0.342 0.000 0.624 308 A CB -0.981 18.282 19.000 0.438 0.000 0.822 308 A HN 0.787 nan 8.150 nan 0.000 0.444 309 Y N 0.665 120.976 120.300 0.018 0.000 2.053 309 Y HA -0.262 4.290 4.550 0.004 0.000 0.277 309 Y C 2.376 178.161 175.900 -0.191 0.000 1.159 309 Y CA 2.333 60.224 58.100 -0.349 0.000 1.125 309 Y CB -0.601 37.383 38.460 -0.793 0.000 0.969 309 Y HN 0.061 nan 8.280 nan 0.000 0.492 310 V N 0.796 120.735 119.914 0.042 0.000 2.282 310 V HA -0.384 3.738 4.120 0.004 0.000 0.249 310 V C 2.408 178.460 176.094 -0.070 0.000 1.057 310 V CA 2.389 64.691 62.300 0.004 0.000 1.032 310 V CB -0.756 31.111 31.823 0.075 0.000 0.645 310 V HN 0.519 nan 8.190 nan 0.000 0.447 311 I N -0.590 119.994 120.570 0.023 0.000 2.142 311 I HA -0.260 3.912 4.170 0.004 0.000 0.240 311 I C 2.571 178.689 176.117 0.001 0.000 1.078 311 I CA 2.061 63.405 61.300 0.074 0.000 1.343 311 I CB -0.660 37.466 38.000 0.210 0.000 1.046 311 I HN 0.287 nan 8.210 nan 0.000 0.405 312 T N 0.227 114.749 114.554 -0.053 0.000 2.684 312 T HA -0.152 4.201 4.350 0.004 0.000 0.267 312 T C 1.874 176.449 174.700 -0.209 0.000 1.036 312 T CA 1.957 63.974 62.100 -0.137 0.000 1.148 312 T CB -0.231 68.556 68.868 -0.135 0.000 0.863 312 T HN 0.466 nan 8.240 nan 0.000 0.436 313 S N 0.517 115.993 115.700 -0.373 0.000 2.562 313 S HA 0.044 4.517 4.470 0.004 0.000 0.221 313 S C 0.535 175.013 174.600 -0.203 0.000 0.975 313 S CA -0.096 57.886 58.200 -0.363 0.000 0.918 313 S CB -0.041 62.758 63.200 -0.667 0.000 0.772 313 S HN 0.434 nan 8.310 nan 0.000 0.531 314 D N 2.584 122.894 120.400 -0.149 0.000 2.274 314 D HA 0.216 4.859 4.640 0.004 0.000 0.239 314 D C -1.765 174.500 176.300 -0.058 0.000 1.104 314 D CA -2.033 51.916 54.000 -0.085 0.000 0.840 314 D CB 2.084 42.845 40.800 -0.066 0.000 1.100 314 D HN 0.018 nan 8.370 nan 0.000 0.477 315 P HA -0.068 nan 4.420 nan 0.000 0.221 315 P C 0.914 178.200 177.300 -0.023 0.000 1.155 315 P CA 0.881 63.960 63.100 -0.036 0.000 0.812 315 P CB 0.723 32.401 31.700 -0.036 0.000 0.801 316 Q N 0.303 120.084 119.800 -0.031 0.000 2.050 316 Q HA -0.069 4.273 4.340 0.004 0.000 0.202 316 Q C 2.431 178.419 176.000 -0.020 0.000 0.980 316 Q CA 1.389 57.173 55.803 -0.031 0.000 0.840 316 Q CB -1.038 27.670 28.738 -0.050 0.000 0.898 316 Q HN 0.240 nan 8.270 nan 0.000 0.424 317 L N -0.834 120.376 121.223 -0.021 0.000 2.109 317 L HA -0.079 4.263 4.340 0.004 0.000 0.207 317 L C 2.313 179.255 176.870 0.120 0.000 1.086 317 L CA 0.578 55.433 54.840 0.025 0.000 0.760 317 L CB -0.299 41.769 42.059 0.014 0.000 0.910 317 L HN 0.289 nan 8.230 nan 0.000 0.437 318 M N 0.401 120.041 119.600 0.065 0.000 2.077 318 M HA -0.067 4.416 4.480 0.004 0.000 0.261 318 M C 2.335 178.662 176.300 0.046 0.000 1.070 318 M CA 2.041 57.379 55.300 0.062 0.000 1.125 318 M CB -0.484 32.126 32.600 0.017 0.000 1.339 318 M HN 0.168 nan 8.290 nan 0.000 0.409 319 A N -1.526 121.309 122.820 0.025 0.000 2.015 319 A HA -0.123 4.199 4.320 0.004 0.000 0.219 319 A C 2.292 179.893 177.584 0.029 0.000 1.163 319 A CA 1.936 53.984 52.037 0.018 0.000 0.646 319 A CB -1.166 17.837 19.000 0.005 0.000 0.806 319 A HN 0.592 nan 8.150 nan 0.000 0.448 320 S N -0.270 115.460 115.700 0.051 0.000 2.368 320 S HA -0.111 4.361 4.470 0.004 0.000 0.224 320 S C 1.961 176.615 174.600 0.091 0.000 1.029 320 S CA 1.310 59.557 58.200 0.078 0.000 0.988 320 S CB -0.509 62.753 63.200 0.102 0.000 0.838 320 S HN 0.515 nan 8.310 nan 0.000 0.462 321 L N 0.634 121.905 121.223 0.081 0.000 1.990 321 L HA 0.067 4.410 4.340 0.004 0.000 0.213 321 L C 1.766 178.617 176.870 -0.032 0.000 1.072 321 L CA 1.289 56.100 54.840 -0.049 0.000 0.755 321 L CB -1.195 40.773 42.059 -0.152 0.000 0.889 321 L HN 0.708 nan 8.230 nan 0.000 0.432 322 G N -1.469 107.328 108.800 -0.005 0.000 2.298 322 G HA2 -0.164 3.799 3.960 0.004 0.000 0.309 322 G HA3 -0.164 3.799 3.960 0.004 0.000 0.309 322 G C -0.598 174.304 174.900 0.003 0.000 1.279 322 G CA -0.020 45.080 45.100 -0.000 0.000 1.042 322 G HN 0.044 nan 8.290 nan 0.000 0.480 323 D N -0.079 120.322 120.400 0.001 0.000 2.269 323 D HA 0.032 4.674 4.640 0.004 0.000 0.208 323 D C 2.157 178.463 176.300 0.009 0.000 0.963 323 D CA 0.965 54.967 54.000 0.004 0.000 0.864 323 D CB 0.082 40.881 40.800 -0.000 0.000 0.936 323 D HN 0.436 nan 8.370 nan 0.000 0.505 324 I N 0.792 121.364 120.570 0.003 0.000 3.749 324 I HA 0.101 4.273 4.170 0.004 0.000 0.314 324 I C 0.859 176.991 176.117 0.026 0.000 1.278 324 I CA -0.243 61.059 61.300 0.004 0.000 1.158 324 I CB -0.232 37.758 38.000 -0.017 0.000 1.018 324 I HN -0.175 nan 8.210 nan 0.000 0.435 325 A N 1.991 124.850 122.820 0.065 0.000 3.004 325 A HA 0.409 4.731 4.320 0.004 0.000 0.254 325 A C 1.157 178.870 177.584 0.214 0.000 1.857 325 A CA -0.039 52.126 52.037 0.213 0.000 1.460 325 A CB -0.822 18.324 19.000 0.244 0.000 0.963 325 A HN 0.413 nan 8.150 nan 0.000 0.624 326 A N 1.967 124.884 122.820 0.161 0.000 2.990 326 A HA 0.506 4.828 4.320 0.004 0.000 0.282 326 A C 1.086 178.726 177.584 0.092 0.000 1.688 326 A CA 0.444 52.533 52.037 0.086 0.000 1.391 326 A CB -1.235 17.790 19.000 0.042 0.000 1.112 326 A HN 1.174 nan 8.150 nan 0.000 0.588 327 T N 0.998 115.587 114.554 0.059 0.000 0.542 327 T HA -0.314 4.039 4.350 0.004 0.000 0.774 327 T C 0.642 175.363 174.700 0.034 0.000 0.992 327 T CA 0.686 62.784 62.100 -0.005 0.000 4.076 327 T CB -0.709 68.149 68.868 -0.018 0.000 2.303 327 T HN 1.281 nan 8.240 nan 0.000 0.398 328 N N -0.602 118.091 118.700 -0.013 0.000 2.708 328 N HA -0.159 4.583 4.740 0.004 0.000 0.249 328 N C -0.724 174.681 175.510 -0.176 0.000 1.097 328 N CA 0.618 53.665 53.050 -0.005 0.000 0.710 328 N CB -1.270 37.285 38.487 0.113 0.000 1.032 328 N HN 0.486 nan 8.380 nan 0.000 0.551 329 L N 1.371 122.380 121.223 -0.356 0.000 2.319 329 L HA 0.378 4.721 4.340 0.004 0.000 0.280 329 L C -1.353 175.191 176.870 -0.543 0.000 1.099 329 L CA -1.667 52.732 54.840 -0.735 0.000 0.828 329 L CB 0.026 41.763 42.059 -0.536 0.000 1.150 329 L HN 0.003 nan 8.230 nan 0.000 0.442 330 P HA 0.358 nan 4.420 nan 0.000 0.274 330 P C -0.798 176.189 177.300 -0.523 0.000 1.237 330 P CA -0.254 62.499 63.100 -0.579 0.000 0.793 330 P CB 1.466 32.734 31.700 -0.721 0.000 0.977 331 S N -0.733 114.686 115.700 -0.469 0.000 2.661 331 S HA 0.556 5.028 4.470 0.004 0.000 0.268 331 S C 1.016 175.633 174.600 0.029 0.000 1.162 331 S CA -0.185 57.943 58.200 -0.119 0.000 0.817 331 S CB 0.514 63.665 63.200 -0.080 0.000 1.141 331 S HN 0.375 nan 8.310 nan 0.000 0.477 332 A N 0.769 123.701 122.820 0.187 0.000 1.948 332 A HA 0.185 4.508 4.320 0.004 0.000 0.220 332 A C 2.251 179.880 177.584 0.075 0.000 1.177 332 A CA 2.510 54.650 52.037 0.171 0.000 0.636 332 A CB -1.767 17.316 19.000 0.137 0.000 0.815 332 A HN 1.540 nan 8.150 nan 0.000 0.449 333 A N 0.145 122.981 122.820 0.026 0.000 1.827 333 A HA -0.118 4.204 4.320 0.004 0.000 0.215 333 A C 1.050 178.631 177.584 -0.005 0.000 1.212 333 A CA 1.511 53.550 52.037 0.004 0.000 0.624 333 A CB -0.562 18.429 19.000 -0.015 0.000 0.853 333 A HN 0.617 nan 8.150 nan 0.000 0.450 334 N N -0.764 117.910 118.700 -0.043 0.000 2.816 334 N HA 0.527 5.269 4.740 0.004 0.000 0.236 334 N C 0.363 175.795 175.510 -0.130 0.000 1.076 334 N CA 0.297 53.326 53.050 -0.035 0.000 0.902 334 N CB 1.376 39.861 38.487 -0.004 0.000 1.149 334 N HN 0.448 nan 8.380 nan 0.000 0.506 335 A N 1.113 123.862 122.820 -0.119 0.000 2.014 335 A HA -0.130 4.192 4.320 0.004 0.000 0.218 335 A C 1.619 179.099 177.584 -0.175 0.000 1.163 335 A CA 1.054 52.923 52.037 -0.280 0.000 0.652 335 A CB 0.009 19.002 19.000 -0.013 0.000 0.808 335 A HN 0.503 nan 8.150 nan 0.000 0.449 336 D N 0.396 120.789 120.400 -0.011 0.000 2.178 336 D HA -0.143 4.500 4.640 0.004 0.000 0.201 336 D C 1.458 177.783 176.300 0.042 0.000 0.980 336 D CA 1.081 55.120 54.000 0.066 0.000 0.842 336 D CB -0.284 40.608 40.800 0.154 0.000 0.948 336 D HN 0.472 nan 8.370 nan 0.000 0.472 337 K N 1.037 121.424 120.400 -0.021 0.000 2.442 337 K HA -0.129 4.194 4.320 0.004 0.000 0.200 337 K C 2.011 178.644 176.600 0.056 0.000 1.045 337 K CA 0.575 56.857 56.287 -0.008 0.000 0.937 337 K CB -0.045 32.407 32.500 -0.080 0.000 0.757 337 K HN 0.052 nan 8.250 nan 0.000 0.474 338 A N 1.565 124.393 122.820 0.014 0.000 1.859 338 A HA -0.282 4.040 4.320 0.004 0.000 0.218 338 A C 2.049 179.807 177.584 0.292 0.000 1.242 338 A CA 1.921 54.034 52.037 0.128 0.000 0.661 338 A CB -1.194 17.901 19.000 0.158 0.000 0.842 338 A HN 0.448 nan 8.150 nan 0.000 0.455 339 Y N 1.647 122.054 120.300 0.178 0.000 2.128 339 Y HA -0.116 4.436 4.550 0.004 0.000 0.284 339 Y C -0.450 175.545 175.900 0.157 0.000 1.154 339 Y CA 2.418 60.630 58.100 0.186 0.000 1.149 339 Y CB -0.818 37.756 38.460 0.190 0.000 0.976 339 Y HN 0.312 nan 8.280 nan 0.000 0.505 340 P HA -0.200 nan 4.420 nan 0.000 0.220 340 P C 1.170 178.503 177.300 0.055 0.000 1.148 340 P CA 1.771 64.929 63.100 0.098 0.000 0.803 340 P CB -0.553 31.229 31.700 0.136 0.000 0.782 341 W N 0.829 122.096 121.300 -0.055 0.000 2.402 341 W HA -0.035 4.627 4.660 0.004 0.000 0.286 341 W C 2.030 178.513 176.519 -0.061 0.000 1.221 341 W CA 0.934 58.243 57.345 -0.060 0.000 1.257 341 W CB -0.875 28.553 29.460 -0.053 0.000 1.120 341 W HN -0.233 nan 8.180 nan 0.000 0.551 342 L N 0.155 121.336 121.223 -0.071 0.000 2.093 342 L HA -0.192 4.151 4.340 0.004 0.000 0.208 342 L C 2.812 179.514 176.870 -0.279 0.000 1.085 342 L CA 1.988 56.707 54.840 -0.202 0.000 0.755 342 L CB -1.144 40.843 42.059 -0.121 0.000 0.904 342 L HN 0.075 nan 8.230 nan 0.000 0.435 343 T N -3.810 110.542 114.554 -0.336 0.000 2.951 343 T HA -0.250 4.102 4.350 0.004 0.000 0.268 343 T C 1.744 176.303 174.700 -0.235 0.000 1.073 343 T CA 0.879 62.806 62.100 -0.289 0.000 1.134 343 T CB -0.291 68.428 68.868 -0.249 0.000 0.884 343 T HN 0.328 nan 8.240 nan 0.000 0.479 344 Q N -0.222 119.427 119.800 -0.253 0.000 2.308 344 Q HA -0.129 4.213 4.340 0.004 0.000 0.209 344 Q C 1.339 177.204 176.000 -0.224 0.000 0.985 344 Q CA 1.237 56.885 55.803 -0.258 0.000 0.881 344 Q CB -0.223 28.307 28.738 -0.347 0.000 0.917 344 Q HN 0.698 nan 8.270 nan 0.000 0.443 345 F N -0.182 119.504 119.950 -0.440 0.000 2.653 345 F HA 0.273 4.802 4.527 0.004 0.000 0.304 345 F C -0.073 175.549 175.800 -0.297 0.000 1.092 345 F CA -0.697 57.052 58.000 -0.420 0.000 1.279 345 F CB 0.237 38.880 39.000 -0.594 0.000 1.044 345 F HN -0.076 nan 8.300 nan 0.000 0.564 346 L N 1.628 122.620 121.223 -0.386 0.000 2.456 346 L HA 0.307 4.650 4.340 0.004 0.000 0.246 346 L C -1.746 174.936 176.870 -0.314 0.000 1.238 346 L CA -1.275 53.339 54.840 -0.376 0.000 0.826 346 L CB -0.135 41.783 42.059 -0.234 0.000 1.150 346 L HN -0.033 nan 8.230 nan 0.000 0.514 347 P HA 0.254 nan 4.420 nan 0.000 0.312 347 P C 0.472 177.708 177.300 -0.108 0.000 1.308 347 P CA -0.342 62.661 63.100 -0.163 0.000 0.743 347 P CB 0.205 31.831 31.700 -0.124 0.000 1.364 348 V N -1.824 118.045 119.914 -0.074 0.000 2.322 348 V HA -0.278 3.844 4.120 0.004 0.000 0.227 348 V C 1.873 177.943 176.094 -0.040 0.000 0.952 348 V CA 2.427 64.697 62.300 -0.050 0.000 1.031 348 V CB -2.393 29.413 31.823 -0.029 0.000 0.690 348 V HN 0.666 nan 8.190 nan 0.000 0.518 349 G N -1.631 107.158 108.800 -0.018 0.000 2.744 349 G HA2 0.119 4.081 3.960 0.004 0.000 0.211 349 G HA3 0.119 4.081 3.960 0.004 0.000 0.211 349 G C 1.359 176.261 174.900 0.003 0.000 1.146 349 G CA 0.709 45.807 45.100 -0.003 0.000 0.787 349 G HN 0.577 nan 8.290 nan 0.000 0.534 350 V N 1.035 120.945 119.914 -0.007 0.000 2.317 350 V HA -0.295 3.828 4.120 0.004 0.000 0.251 350 V C 2.769 178.851 176.094 -0.020 0.000 1.065 350 V CA 2.233 64.528 62.300 -0.008 0.000 1.049 350 V CB -0.450 31.358 31.823 -0.024 0.000 0.651 350 V HN 0.346 nan 8.190 nan 0.000 0.450 351 K N 0.156 120.531 120.400 -0.042 0.000 1.988 351 K HA -0.227 4.096 4.320 0.004 0.000 0.221 351 K C 2.261 178.886 176.600 0.041 0.000 1.053 351 K CA 2.000 58.262 56.287 -0.042 0.000 0.959 351 K CB -0.992 31.455 32.500 -0.089 0.000 0.728 351 K HN 0.557 nan 8.250 nan 0.000 0.447 352 G N 0.514 109.346 108.800 0.053 0.000 2.462 352 G HA2 -0.204 3.759 3.960 0.004 0.000 0.220 352 G HA3 -0.204 3.759 3.960 0.004 0.000 0.220 352 G C 1.521 176.499 174.900 0.130 0.000 1.121 352 G CA 0.872 46.079 45.100 0.179 0.000 0.758 352 G HN 0.142 nan 8.290 nan 0.000 0.559 353 V N 0.303 120.231 119.914 0.023 0.000 2.255 353 V HA -0.129 3.993 4.120 0.004 0.000 0.243 353 V C 2.968 178.946 176.094 -0.194 0.000 1.038 353 V CA 1.362 63.612 62.300 -0.084 0.000 1.008 353 V CB -0.451 31.370 31.823 -0.003 0.000 0.645 353 V HN 0.232 nan 8.190 nan 0.000 0.449 354 V N 0.158 120.018 119.914 -0.090 0.000 2.324 354 V HA -0.307 3.816 4.120 0.004 0.000 0.250 354 V C 2.228 178.261 176.094 -0.101 0.000 1.060 354 V CA 2.675 64.915 62.300 -0.100 0.000 1.042 354 V CB -0.838 30.962 31.823 -0.038 0.000 0.650 354 V HN 0.618 nan 8.190 nan 0.000 0.450 355 F N 1.872 121.729 119.950 -0.154 0.000 2.075 355 F HA -0.127 4.403 4.527 0.004 0.000 0.297 355 F C 2.291 178.002 175.800 -0.148 0.000 1.113 355 F CA 1.629 59.550 58.000 -0.131 0.000 1.218 355 F CB -0.852 38.085 39.000 -0.104 0.000 0.984 355 F HN 0.054 nan 8.300 nan 0.000 0.472 356 A N 0.794 123.246 122.820 -0.613 0.000 1.978 356 A HA -0.050 4.272 4.320 0.004 0.000 0.220 356 A C 2.444 179.688 177.584 -0.565 0.000 1.170 356 A CA 1.879 53.505 52.037 -0.684 0.000 0.636 356 A CB -1.643 17.148 19.000 -0.348 0.000 0.810 356 A HN 0.629 nan 8.150 nan 0.000 0.448 357 A N -0.171 122.293 122.820 -0.593 0.000 1.883 357 A HA -0.101 4.222 4.320 0.004 0.000 0.217 357 A C 2.185 179.585 177.584 -0.308 0.000 1.186 357 A CA 1.635 53.325 52.037 -0.577 0.000 0.624 357 A CB -0.620 18.024 19.000 -0.592 0.000 0.822 357 A HN 0.483 nan 8.150 nan 0.000 0.444 358 L N -0.903 120.135 121.223 -0.307 0.000 2.027 358 L HA -0.168 4.175 4.340 0.004 0.000 0.206 358 L C 3.129 179.867 176.870 -0.219 0.000 1.074 358 L CA 0.932 55.638 54.840 -0.224 0.000 0.745 358 L CB -0.682 41.269 42.059 -0.180 0.000 0.898 358 L HN 0.448 nan 8.230 nan 0.000 0.433 359 A N 0.436 123.020 122.820 -0.394 0.000 1.870 359 A HA -0.362 3.960 4.320 0.004 0.000 0.219 359 A C 2.513 179.986 177.584 -0.185 0.000 1.224 359 A CA 2.687 54.506 52.037 -0.362 0.000 0.650 359 A CB -1.146 17.489 19.000 -0.608 0.000 0.836 359 A HN 0.442 nan 8.150 nan 0.000 0.454 360 A N -0.627 122.084 122.820 -0.183 0.000 1.877 360 A HA 0.156 4.479 4.320 0.004 0.000 0.216 360 A C 2.506 180.056 177.584 -0.057 0.000 1.186 360 A CA 2.357 54.325 52.037 -0.114 0.000 0.620 360 A CB -1.171 17.783 19.000 -0.077 0.000 0.822 360 A HN 1.391 nan 8.150 nan 0.000 0.443 361 A N -1.224 121.583 122.820 -0.023 0.000 2.131 361 A HA -0.004 4.318 4.320 0.004 0.000 0.220 361 A C 1.833 179.457 177.584 0.067 0.000 1.158 361 A CA 1.750 53.819 52.037 0.052 0.000 0.665 361 A CB -0.430 18.612 19.000 0.071 0.000 0.795 361 A HN 0.422 nan 8.150 nan 0.000 0.460 362 I N -2.239 118.349 120.570 0.030 0.000 2.681 362 I HA -0.009 4.164 4.170 0.004 0.000 0.247 362 I C 2.302 178.458 176.117 0.066 0.000 1.091 362 I CA 0.598 61.932 61.300 0.057 0.000 1.442 362 I CB -0.658 37.364 38.000 0.037 0.000 1.219 362 I HN 0.094 nan 8.210 nan 0.000 0.451 363 V N 0.068 120.004 119.914 0.037 0.000 2.453 363 V HA -0.313 3.810 4.120 0.004 0.000 0.252 363 V C 2.650 178.795 176.094 0.086 0.000 1.068 363 V CA 2.359 64.695 62.300 0.061 0.000 1.070 363 V CB -0.503 31.345 31.823 0.041 0.000 0.664 363 V HN 0.627 nan 8.190 nan 0.000 0.461 364 S N -0.239 115.488 115.700 0.046 0.000 2.398 364 S HA -0.264 4.209 4.470 0.004 0.000 0.220 364 S C 2.156 176.871 174.600 0.191 0.000 1.038 364 S CA 2.539 60.838 58.200 0.164 0.000 1.080 364 S CB -0.907 62.376 63.200 0.138 0.000 1.039 364 S HN 0.688 nan 8.310 nan 0.000 0.419 365 S N 1.684 117.475 115.700 0.152 0.000 2.402 365 S HA -0.058 4.415 4.470 0.004 0.000 0.233 365 S C 1.799 176.484 174.600 0.142 0.000 1.030 365 S CA 1.559 59.847 58.200 0.147 0.000 1.003 365 S CB -0.710 62.576 63.200 0.144 0.000 0.813 365 S HN 0.485 nan 8.310 nan 0.000 0.477 366 L N 0.917 122.225 121.223 0.141 0.000 1.976 366 L HA -0.160 4.183 4.340 0.004 0.000 0.209 366 L C 2.857 179.803 176.870 0.127 0.000 1.071 366 L CA 1.325 56.245 54.840 0.133 0.000 0.746 366 L CB -0.926 41.211 42.059 0.129 0.000 0.890 366 L HN 0.323 nan 8.230 nan 0.000 0.432 367 A N -0.202 122.714 122.820 0.159 0.000 1.884 367 A HA -0.282 4.041 4.320 0.004 0.000 0.219 367 A C 2.498 180.122 177.584 0.066 0.000 1.197 367 A CA 2.499 54.616 52.037 0.134 0.000 0.637 367 A CB -0.987 18.148 19.000 0.225 0.000 0.827 367 A HN 0.416 nan 8.150 nan 0.000 0.450 368 S N -0.476 115.272 115.700 0.081 0.000 2.380 368 S HA -0.296 4.177 4.470 0.004 0.000 0.229 368 S C 2.041 176.635 174.600 -0.010 0.000 1.050 368 S CA 2.172 60.388 58.200 0.027 0.000 1.100 368 S CB -0.506 62.730 63.200 0.059 0.000 0.984 368 S HN 0.575 nan 8.310 nan 0.000 0.434 369 M N 0.556 120.190 119.600 0.056 0.000 2.149 369 M HA -0.115 4.368 4.480 0.004 0.000 0.261 369 M C 2.004 178.297 176.300 -0.012 0.000 1.064 369 M CA 1.285 56.636 55.300 0.085 0.000 1.102 369 M CB -0.610 32.111 32.600 0.201 0.000 1.369 369 M HN 0.259 nan 8.290 nan 0.000 0.408 370 L N 0.620 121.850 121.223 0.011 0.000 1.943 370 L HA -0.294 4.048 4.340 0.004 0.000 0.215 370 L C 2.462 179.293 176.870 -0.065 0.000 1.074 370 L CA 1.850 56.683 54.840 -0.010 0.000 0.759 370 L CB -1.115 40.956 42.059 0.021 0.000 0.888 370 L HN 0.446 nan 8.230 nan 0.000 0.433 371 N N -0.394 118.266 118.700 -0.067 0.000 2.104 371 N HA -0.182 4.561 4.740 0.004 0.000 0.190 371 N C 1.641 177.064 175.510 -0.144 0.000 1.024 371 N CA 1.993 54.992 53.050 -0.086 0.000 0.853 371 N CB -0.990 37.449 38.487 -0.080 0.000 1.008 371 N HN 0.173 nan 8.380 nan 0.000 0.424 372 S N 0.109 115.675 115.700 -0.224 0.000 2.359 372 S HA -0.165 4.307 4.470 0.004 0.000 0.223 372 S C 1.920 176.283 174.600 -0.395 0.000 1.039 372 S CA 2.072 60.051 58.200 -0.369 0.000 1.042 372 S CB -0.992 61.897 63.200 -0.518 0.000 0.915 372 S HN 0.598 nan 8.310 nan 0.000 0.439 373 T N 2.419 116.723 114.554 -0.416 0.000 2.708 373 T HA -0.032 4.320 4.350 0.004 0.000 0.266 373 T C 2.173 176.835 174.700 -0.063 0.000 1.037 373 T CA 1.249 63.167 62.100 -0.303 0.000 1.146 373 T CB -0.635 68.110 68.868 -0.204 0.000 0.865 373 T HN 0.480 nan 8.240 nan 0.000 0.435 374 A N 2.201 125.002 122.820 -0.031 0.000 1.835 374 A HA -0.164 4.159 4.320 0.004 0.000 0.215 374 A C 2.686 180.323 177.584 0.088 0.000 1.199 374 A CA 2.738 54.825 52.037 0.083 0.000 0.615 374 A CB -1.626 17.395 19.000 0.035 0.000 0.838 374 A HN 0.636 nan 8.150 nan 0.000 0.444 375 T N -0.790 113.757 114.554 -0.012 0.000 2.597 375 T HA -0.251 4.102 4.350 0.004 0.000 0.267 375 T C 1.825 176.518 174.700 -0.012 0.000 1.053 375 T CA 1.791 63.872 62.100 -0.032 0.000 1.165 375 T CB -0.904 67.920 68.868 -0.072 0.000 0.863 375 T HN 0.317 nan 8.240 nan 0.000 0.427 376 I N 0.759 121.316 120.570 -0.023 0.000 2.113 376 I HA -0.189 3.984 4.170 0.004 0.000 0.242 376 I C 2.337 178.530 176.117 0.127 0.000 1.057 376 I CA 2.350 63.675 61.300 0.041 0.000 1.314 376 I CB -0.533 37.476 38.000 0.016 0.000 1.022 376 I HN 0.252 nan 8.210 nan 0.000 0.408 377 F N 2.034 122.003 119.950 0.032 0.000 2.031 377 F HA -0.270 4.259 4.527 0.003 0.000 0.295 377 F C 2.716 178.576 175.800 0.100 0.000 1.133 377 F CA 2.391 60.432 58.000 0.068 0.000 1.188 377 F CB -1.259 37.761 39.000 0.034 0.000 0.974 377 F HN 0.077 nan 8.300 nan 0.000 0.473 378 T N 0.429 114.663 114.554 -0.534 0.000 2.778 378 T HA -0.229 4.124 4.350 0.004 0.000 0.269 378 T C 1.865 176.436 174.700 -0.216 0.000 1.050 378 T CA 1.713 63.468 62.100 -0.575 0.000 1.137 378 T CB -0.340 68.389 68.868 -0.232 0.000 0.860 378 T HN 0.218 nan 8.240 nan 0.000 0.468 379 M N 1.969 121.502 119.600 -0.111 0.000 2.142 379 M HA 0.096 4.579 4.480 0.004 0.000 0.256 379 M C 1.832 178.124 176.300 -0.013 0.000 1.098 379 M CA 1.172 56.452 55.300 -0.033 0.000 1.151 379 M CB -1.080 31.521 32.600 0.002 0.000 1.299 379 M HN 0.147 nan 8.290 nan 0.000 0.431 380 D N -0.037 120.388 120.400 0.041 0.000 2.347 380 D HA 0.029 4.672 4.640 0.004 0.000 0.215 380 D C 1.838 178.234 176.300 0.160 0.000 0.976 380 D CA 0.711 54.778 54.000 0.112 0.000 0.884 380 D CB 0.575 41.479 40.800 0.174 0.000 0.915 380 D HN 0.243 nan 8.370 nan 0.000 0.526 381 I N -0.711 119.921 120.570 0.105 0.000 3.132 381 I HA -0.072 4.101 4.170 0.004 0.000 0.255 381 I C 2.141 178.310 176.117 0.087 0.000 1.118 381 I CA 0.234 61.633 61.300 0.165 0.000 1.463 381 I CB -1.273 36.906 38.000 0.298 0.000 1.356 381 I HN -0.103 nan 8.210 nan 0.000 0.463 382 Y N 2.278 122.408 120.300 -0.282 0.000 2.206 382 Y HA -0.131 4.421 4.550 0.004 0.000 0.292 382 Y C 2.736 178.557 175.900 -0.133 0.000 1.123 382 Y CA 2.161 60.108 58.100 -0.255 0.000 1.142 382 Y CB 0.007 38.155 38.460 -0.520 0.000 1.006 382 Y HN 0.051 nan 8.280 nan 0.000 0.518 383 K N 0.176 120.488 120.400 -0.146 0.000 2.007 383 K HA -0.182 4.141 4.320 0.004 0.000 0.206 383 K C 2.160 178.651 176.600 -0.183 0.000 1.047 383 K CA 1.802 57.981 56.287 -0.180 0.000 0.937 383 K CB -0.245 32.214 32.500 -0.067 0.000 0.718 383 K HN 0.343 nan 8.250 nan 0.000 0.438 384 E N -1.530 118.592 120.200 -0.129 0.000 2.158 384 E HA -0.120 4.232 4.350 0.004 0.000 0.191 384 E C 0.985 177.357 176.600 -0.381 0.000 0.982 384 E CA 1.034 57.298 56.400 -0.225 0.000 0.823 384 E CB 0.193 29.784 29.700 -0.183 0.000 0.766 384 E HN 0.379 nan 8.360 nan 0.000 0.468 385 Y N -1.534 118.721 120.300 -0.075 0.000 2.526 385 Y HA 0.275 4.827 4.550 0.004 0.000 0.265 385 Y C 1.514 177.363 175.900 -0.084 0.000 1.092 385 Y CA -0.122 57.945 58.100 -0.056 0.000 1.277 385 Y CB 0.540 38.993 38.460 -0.011 0.000 1.228 385 Y HN -0.014 nan 8.280 nan 0.000 0.507 386 I N -0.901 119.654 120.570 -0.024 0.000 2.429 386 I HA -0.031 4.141 4.170 0.004 0.000 0.247 386 I C 0.433 176.408 176.117 -0.237 0.000 1.099 386 I CA 0.984 62.218 61.300 -0.111 0.000 1.422 386 I CB 0.185 38.112 38.000 -0.122 0.000 1.112 386 I HN 0.100 nan 8.210 nan 0.000 0.430 387 S N -1.151 114.295 115.700 -0.424 0.000 2.552 387 S HA 0.350 4.822 4.470 0.004 0.000 0.272 387 S C -2.465 171.952 174.600 -0.306 0.000 1.150 387 S CA -1.042 56.971 58.200 -0.312 0.000 0.849 387 S CB 1.707 64.741 63.200 -0.277 0.000 1.113 387 S HN -0.233 nan 8.310 nan 0.000 0.458 388 P HA 0.235 nan 4.420 nan 0.000 0.215 388 P C -0.513 176.718 177.300 -0.115 0.000 1.157 388 P CA 1.208 64.219 63.100 -0.148 0.000 0.856 388 P CB -0.156 31.479 31.700 -0.108 0.000 0.786 389 D N -1.491 118.855 120.400 -0.090 0.000 2.542 389 D HA 0.152 4.794 4.640 0.004 0.000 0.252 389 D C 0.890 177.174 176.300 -0.026 0.000 1.222 389 D CA -0.103 53.871 54.000 -0.044 0.000 0.895 389 D CB 1.486 42.271 40.800 -0.026 0.000 1.207 389 D HN -0.052 nan 8.370 nan 0.000 0.558 390 S N 1.160 116.869 115.700 0.015 0.000 2.371 390 S HA 0.384 4.857 4.470 0.004 0.000 0.221 390 S C 1.103 175.734 174.600 0.053 0.000 1.036 390 S CA 0.839 59.076 58.200 0.062 0.000 0.965 390 S CB 0.451 63.745 63.200 0.156 0.000 0.845 390 S HN 0.563 nan 8.310 nan 0.000 0.475 391 G N 0.096 108.930 108.800 0.056 0.000 2.399 391 G HA2 0.298 4.261 3.960 0.004 0.000 0.256 391 G HA3 0.298 4.261 3.960 0.004 0.000 0.256 391 G C -1.187 173.746 174.900 0.055 0.000 1.236 391 G CA 0.245 45.377 45.100 0.054 0.000 0.914 391 G HN 0.045 nan 8.290 nan 0.000 0.482 392 D N -1.795 118.645 120.400 0.066 0.000 2.433 392 D HA 0.173 4.816 4.640 0.004 0.000 0.211 392 D C 1.360 177.731 176.300 0.117 0.000 1.114 392 D CA 0.219 54.258 54.000 0.064 0.000 0.837 392 D CB 0.446 41.268 40.800 0.036 0.000 0.984 392 D HN 0.318 nan 8.370 nan 0.000 0.505 393 H N 0.613 119.686 119.070 0.004 0.000 2.355 393 H HA 0.235 4.791 4.556 0.001 0.000 0.312 393 H C 1.710 177.040 175.328 0.004 0.000 1.051 393 H CA 1.092 57.141 56.048 0.001 0.000 1.389 393 H CB 0.409 30.171 29.762 0.001 0.000 1.455 393 H HN -0.210 nan 8.280 nan 0.000 0.575 394 K N 0.815 121.188 120.400 -0.045 0.000 2.209 394 K HA -0.103 4.219 4.320 0.004 0.000 0.204 394 K C 2.293 178.869 176.600 -0.041 0.000 1.048 394 K CA 0.775 57.005 56.287 -0.095 0.000 0.940 394 K CB -0.445 32.043 32.500 -0.021 0.000 0.729 394 K HN 0.333 nan 8.250 nan 0.000 0.451 395 L N 0.779 122.014 121.223 0.021 0.000 2.012 395 L HA -0.210 4.132 4.340 0.004 0.000 0.210 395 L C 2.023 178.882 176.870 -0.019 0.000 1.073 395 L CA 1.306 56.161 54.840 0.026 0.000 0.748 395 L CB -0.128 41.959 42.059 0.048 0.000 0.891 395 L HN -0.130 nan 8.230 nan 0.000 0.431 396 V N -0.191 119.719 119.914 -0.006 0.000 2.407 396 V HA -0.244 3.878 4.120 0.004 0.000 0.245 396 V C 2.211 178.279 176.094 -0.044 0.000 1.041 396 V CA 2.024 64.318 62.300 -0.009 0.000 1.040 396 V CB -0.991 30.853 31.823 0.035 0.000 0.671 396 V HN 0.558 nan 8.190 nan 0.000 0.455 397 N N 0.480 119.124 118.700 -0.093 0.000 2.025 397 N HA -0.176 4.566 4.740 0.004 0.000 0.194 397 N C 1.727 177.180 175.510 -0.096 0.000 1.044 397 N CA 1.735 54.713 53.050 -0.119 0.000 0.851 397 N CB -0.032 38.332 38.487 -0.205 0.000 1.036 397 N HN 0.293 nan 8.380 nan 0.000 0.422 398 V N 0.484 120.326 119.914 -0.120 0.000 2.759 398 V HA -0.064 4.058 4.120 0.004 0.000 0.256 398 V C 2.272 178.302 176.094 -0.106 0.000 1.080 398 V CA 1.628 63.835 62.300 -0.155 0.000 1.101 398 V CB -0.661 30.968 31.823 -0.323 0.000 0.698 398 V HN 0.479 nan 8.190 nan 0.000 0.477 399 G N 1.587 110.341 108.800 -0.076 0.000 2.402 399 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 399 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 399 G C 1.429 176.328 174.900 -0.002 0.000 1.162 399 G CA 0.578 45.659 45.100 -0.032 0.000 0.777 399 G HN 0.652 nan 8.290 nan 0.000 0.539 400 R N -0.030 120.460 120.500 -0.017 0.000 2.426 400 R HA 0.360 4.702 4.340 0.004 0.000 0.263 400 R C 1.288 177.582 176.300 -0.010 0.000 0.961 400 R CA 0.438 56.531 56.100 -0.011 0.000 1.086 400 R CB -0.114 30.176 30.300 -0.016 0.000 1.186 400 R HN 0.056 nan 8.270 nan 0.000 0.537 401 T N 0.947 115.495 114.554 -0.010 0.000 2.837 401 T HA 0.079 4.432 4.350 0.004 0.000 0.248 401 T C 2.099 176.795 174.700 -0.006 0.000 1.033 401 T CA 1.101 63.194 62.100 -0.012 0.000 1.150 401 T CB -0.101 68.752 68.868 -0.024 0.000 0.865 401 T HN 0.403 nan 8.240 nan 0.000 0.425 402 A N 1.814 124.646 122.820 0.020 0.000 1.958 402 A HA -0.035 4.288 4.320 0.004 0.000 0.221 402 A C 2.592 180.157 177.584 -0.032 0.000 1.178 402 A CA 2.178 54.200 52.037 -0.026 0.000 0.642 402 A CB -1.244 17.779 19.000 0.039 0.000 0.816 402 A HN 0.526 nan 8.150 nan 0.000 0.453 403 A N -0.805 122.016 122.820 0.000 0.000 1.940 403 A HA -0.147 4.175 4.320 0.004 0.000 0.221 403 A C 2.255 179.835 177.584 -0.007 0.000 1.190 403 A CA 2.383 54.417 52.037 -0.005 0.000 0.647 403 A CB -0.940 18.060 19.000 -0.000 0.000 0.821 403 A HN 0.531 nan 8.150 nan 0.000 0.457 404 V N -1.035 118.875 119.914 -0.007 0.000 2.379 404 V HA -0.140 3.982 4.120 0.004 0.000 0.243 404 V C 2.493 178.580 176.094 -0.012 0.000 1.035 404 V CA 1.429 63.727 62.300 -0.002 0.000 1.035 404 V CB -0.672 31.151 31.823 0.000 0.000 0.673 404 V HN 0.340 nan 8.190 nan 0.000 0.457 405 V N 0.790 120.688 119.914 -0.028 0.000 2.439 405 V HA -0.330 3.792 4.120 0.004 0.000 0.253 405 V C 2.626 178.693 176.094 -0.046 0.000 1.074 405 V CA 2.180 64.455 62.300 -0.040 0.000 1.076 405 V CB -1.230 30.551 31.823 -0.070 0.000 0.664 405 V HN 0.558 nan 8.190 nan 0.000 0.461 406 A N -0.135 122.650 122.820 -0.059 0.000 1.821 406 A HA -0.186 4.137 4.320 0.004 0.000 0.215 406 A C 2.229 179.804 177.584 -0.015 0.000 1.214 406 A CA 1.937 53.939 52.037 -0.059 0.000 0.608 406 A CB -0.818 18.145 19.000 -0.063 0.000 0.862 406 A HN 0.454 nan 8.150 nan 0.000 0.448 407 L N 0.493 121.717 121.223 0.002 0.000 2.085 407 L HA -0.275 4.068 4.340 0.004 0.000 0.218 407 L C 2.492 179.380 176.870 0.029 0.000 1.080 407 L CA 2.492 57.347 54.840 0.025 0.000 0.776 407 L CB -0.443 41.635 42.059 0.032 0.000 0.891 407 L HN 0.672 nan 8.230 nan 0.000 0.437 408 I N -2.542 118.040 120.570 0.019 0.000 2.252 408 I HA -0.268 3.905 4.170 0.004 0.000 0.245 408 I C 2.363 178.500 176.117 0.033 0.000 1.102 408 I CA 1.634 62.946 61.300 0.021 0.000 1.385 408 I CB -0.619 37.388 38.000 0.011 0.000 1.064 408 I HN 0.210 nan 8.210 nan 0.000 0.414 409 I N 2.031 122.625 120.570 0.040 0.000 2.202 409 I HA -0.203 3.969 4.170 0.004 0.000 0.242 409 I C 3.103 179.279 176.117 0.099 0.000 1.091 409 I CA 1.303 62.651 61.300 0.079 0.000 1.368 409 I CB -0.553 37.510 38.000 0.106 0.000 1.058 409 I HN 0.301 nan 8.210 nan 0.000 0.410 410 A N -0.031 122.836 122.820 0.078 0.000 1.903 410 A HA -0.304 4.019 4.320 0.004 0.000 0.219 410 A C 2.404 180.039 177.584 0.084 0.000 1.191 410 A CA 2.274 54.365 52.037 0.090 0.000 0.638 410 A CB -1.409 17.634 19.000 0.072 0.000 0.823 410 A HN 0.566 nan 8.150 nan 0.000 0.451 411 C N -1.777 117.561 119.300 0.063 0.000 2.446 411 C HA 0.079 4.542 4.460 0.004 0.000 0.279 411 C C 2.514 177.531 174.990 0.044 0.000 1.366 411 C CA 0.909 59.958 59.018 0.052 0.000 1.763 411 C CB -1.365 26.395 27.740 0.033 0.000 1.929 411 C HN 0.645 nan 8.230 nan 0.000 0.509 412 L N 1.477 122.727 121.223 0.045 0.000 2.044 412 L HA 0.029 4.372 4.340 0.004 0.000 0.205 412 L C 2.235 179.123 176.870 0.031 0.000 1.075 412 L CA 1.821 56.681 54.840 0.033 0.000 0.747 412 L CB -0.444 41.637 42.059 0.037 0.000 0.903 412 L HN 0.422 nan 8.230 nan 0.000 0.435 413 I N -3.792 116.807 120.570 0.049 0.000 3.419 413 I HA 0.130 4.302 4.170 0.004 0.000 0.286 413 I C 2.132 178.260 176.117 0.019 0.000 1.268 413 I CA 0.829 62.145 61.300 0.027 0.000 1.414 413 I CB -0.906 37.125 38.000 0.052 0.000 1.074 413 I HN 0.130 nan 8.210 nan 0.000 0.457 414 A N 3.573 126.426 122.820 0.055 0.000 1.869 414 A HA -0.142 4.181 4.320 0.004 0.000 0.218 414 A C 0.376 178.005 177.584 0.076 0.000 1.203 414 A CA 2.384 54.470 52.037 0.082 0.000 0.638 414 A CB -2.276 16.788 19.000 0.107 0.000 0.831 414 A HN 0.477 nan 8.150 nan 0.000 0.450 415 P HA -0.122 nan 4.420 nan 0.000 0.226 415 P C 1.340 178.634 177.300 -0.010 0.000 1.153 415 P CA 1.070 64.228 63.100 0.098 0.000 0.777 415 P CB -0.292 31.451 31.700 0.070 0.000 0.794 416 M N -0.910 118.640 119.600 -0.083 0.000 2.549 416 M HA -0.026 4.457 4.480 0.004 0.000 0.260 416 M C 1.607 177.747 176.300 -0.267 0.000 1.076 416 M CA 1.093 56.308 55.300 -0.141 0.000 1.090 416 M CB -0.592 31.929 32.600 -0.132 0.000 1.418 416 M HN -0.014 nan 8.290 nan 0.000 0.486 417 L N -0.764 120.183 121.223 -0.459 0.000 2.591 417 L HA 0.099 4.441 4.340 0.004 0.000 0.228 417 L C 2.240 178.620 176.870 -0.817 0.000 1.133 417 L CA 0.114 54.497 54.840 -0.761 0.000 0.880 417 L CB -1.048 40.371 42.059 -1.067 0.000 1.033 417 L HN 0.315 nan 8.230 nan 0.000 0.450 418 G N 0.286 108.850 108.800 -0.394 0.000 2.509 418 G HA2 -0.118 3.845 3.960 0.004 0.000 0.218 418 G HA3 -0.118 3.845 3.960 0.004 0.000 0.218 418 G C 1.184 176.065 174.900 -0.031 0.000 1.124 418 G CA 0.540 45.639 45.100 -0.002 0.000 0.776 418 G HN 0.475 nan 8.290 nan 0.000 0.547 419 G N 0.219 108.958 108.800 -0.102 0.000 3.782 419 G HA2 0.512 4.474 3.960 0.004 0.000 0.288 419 G HA3 0.512 4.474 3.960 0.004 0.000 0.288 419 G C -0.260 174.586 174.900 -0.089 0.000 1.300 419 G CA -0.371 44.687 45.100 -0.071 0.000 1.261 419 G HN 0.302 nan 8.290 nan 0.000 0.591 420 I N -0.705 119.804 120.570 -0.101 0.000 2.769 420 I HA 0.342 4.514 4.170 0.004 0.000 0.298 420 I C 1.330 177.443 176.117 -0.006 0.000 1.128 420 I CA -1.085 60.169 61.300 -0.076 0.000 1.031 420 I CB 2.310 40.214 38.000 -0.161 0.000 1.235 420 I HN 0.137 nan 8.210 nan 0.000 0.423 421 G N 3.523 112.342 108.800 0.032 0.000 2.454 421 G HA2 -0.033 3.929 3.960 0.004 0.000 0.214 421 G HA3 -0.033 3.929 3.960 0.004 0.000 0.214 421 G C 0.254 175.211 174.900 0.095 0.000 1.217 421 G CA 0.558 45.697 45.100 0.064 0.000 0.799 421 G HN 0.623 nan 8.290 nan 0.000 0.538 422 Q N -0.365 119.506 119.800 0.118 0.000 2.339 422 Q HA 0.645 4.987 4.340 0.004 0.000 0.268 422 Q C 0.763 176.876 176.000 0.189 0.000 1.027 422 Q CA -0.291 55.611 55.803 0.165 0.000 0.759 422 Q CB 2.185 31.033 28.738 0.183 0.000 1.244 422 Q HN 0.198 nan 8.270 nan 0.000 0.464 423 A N 2.759 125.704 122.820 0.209 0.000 1.877 423 A HA -0.206 4.116 4.320 0.004 0.000 0.216 423 A C 1.584 179.326 177.584 0.263 0.000 1.186 423 A CA 1.320 53.494 52.037 0.229 0.000 0.620 423 A CB -0.518 18.641 19.000 0.265 0.000 0.822 423 A HN 0.867 nan 8.150 nan 0.000 0.443 424 F N 0.672 120.680 119.950 0.096 0.000 2.085 424 F HA -0.307 4.223 4.527 0.004 0.000 0.299 424 F C 2.566 178.357 175.800 -0.016 0.000 1.096 424 F CA 2.474 60.479 58.000 0.008 0.000 1.227 424 F CB -0.022 38.953 39.000 -0.042 0.000 0.983 424 F HN 0.246 nan 8.300 nan 0.000 0.482 425 Q N -1.218 118.716 119.800 0.223 0.000 2.230 425 Q HA -0.202 4.141 4.340 0.004 0.000 0.202 425 Q C 1.978 177.958 176.000 -0.035 0.000 0.963 425 Q CA 1.344 57.235 55.803 0.146 0.000 0.866 425 Q CB -0.907 27.991 28.738 0.268 0.000 0.931 425 Q HN 0.670 nan 8.270 nan 0.000 0.452 426 Y N 1.330 121.598 120.300 -0.053 0.000 2.114 426 Y HA -0.206 4.347 4.550 0.004 0.000 0.284 426 Y C 2.025 177.890 175.900 -0.058 0.000 1.143 426 Y CA 1.325 59.419 58.100 -0.009 0.000 1.135 426 Y CB -0.458 38.034 38.460 0.054 0.000 0.980 426 Y HN -0.042 nan 8.280 nan 0.000 0.499 427 I N 0.248 120.672 120.570 -0.243 0.000 2.127 427 I HA -0.370 3.802 4.170 0.004 0.000 0.241 427 I C 2.455 178.299 176.117 -0.455 0.000 1.075 427 I CA 1.599 62.668 61.300 -0.385 0.000 1.334 427 I CB -0.496 37.336 38.000 -0.280 0.000 1.040 427 I HN 0.312 nan 8.210 nan 0.000 0.405 428 Q N 0.172 119.655 119.800 -0.529 0.000 2.119 428 Q HA -0.251 4.091 4.340 0.004 0.000 0.201 428 Q C 2.006 177.625 176.000 -0.635 0.000 0.972 428 Q CA 1.549 57.066 55.803 -0.476 0.000 0.847 428 Q CB -0.386 28.123 28.738 -0.382 0.000 0.903 428 Q HN 0.600 nan 8.270 nan 0.000 0.433 429 E N -0.628 118.924 120.200 -1.081 0.000 2.072 429 E HA -0.180 4.173 4.350 0.004 0.000 0.191 429 E C 1.193 177.180 176.600 -1.021 0.000 0.985 429 E CA 0.923 56.304 56.400 -1.697 0.000 0.801 429 E CB 0.046 28.732 29.700 -1.690 0.000 0.750 429 E HN 0.308 nan 8.360 nan 0.000 0.452 430 Y N 0.074 120.025 120.300 -0.582 0.000 2.436 430 Y HA -0.013 4.540 4.550 0.004 0.000 0.288 430 Y C 2.726 178.431 175.900 -0.326 0.000 1.112 430 Y CA 1.373 59.216 58.100 -0.428 0.000 1.220 430 Y CB -0.365 37.789 38.460 -0.510 0.000 1.073 430 Y HN 0.222 nan 8.280 nan 0.000 0.552 431 T N -2.441 111.997 114.554 -0.195 0.000 2.881 431 T HA -0.134 4.219 4.350 0.004 0.000 0.270 431 T C 2.284 176.855 174.700 -0.214 0.000 1.068 431 T CA 1.305 63.297 62.100 -0.180 0.000 1.131 431 T CB -0.910 67.872 68.868 -0.144 0.000 0.871 431 T HN 0.352 nan 8.240 nan 0.000 0.479 432 G N 0.998 109.664 108.800 -0.223 0.000 2.537 432 G HA2 -0.055 3.908 3.960 0.004 0.000 0.220 432 G HA3 -0.055 3.908 3.960 0.004 0.000 0.220 432 G C 1.439 176.254 174.900 -0.141 0.000 1.111 432 G CA 0.673 45.672 45.100 -0.168 0.000 0.748 432 G HN 0.561 nan 8.290 nan 0.000 0.564 433 L N -0.887 120.250 121.223 -0.144 0.000 2.179 433 L HA 0.088 4.430 4.340 0.004 0.000 0.208 433 L C 2.627 179.394 176.870 -0.172 0.000 1.096 433 L CA 0.441 55.217 54.840 -0.107 0.000 0.779 433 L CB 0.034 42.065 42.059 -0.046 0.000 0.922 433 L HN 0.205 nan 8.230 nan 0.000 0.443 434 V N -1.716 118.056 119.914 -0.236 0.000 2.806 434 V HA -0.108 4.015 4.120 0.004 0.000 0.239 434 V C 2.464 178.358 176.094 -0.333 0.000 1.113 434 V CA 1.147 63.252 62.300 -0.324 0.000 1.137 434 V CB 0.759 32.368 31.823 -0.357 0.000 0.865 434 V HN 0.567 nan 8.190 nan 0.000 0.482 435 S N 1.658 117.088 115.700 -0.450 0.000 2.392 435 S HA -0.136 4.336 4.470 0.004 0.000 0.232 435 S C -0.187 174.215 174.600 -0.331 0.000 1.041 435 S CA 1.980 59.729 58.200 -0.751 0.000 1.026 435 S CB -1.917 60.774 63.200 -0.848 0.000 0.845 435 S HN 0.572 nan 8.310 nan 0.000 0.465 436 P HA 0.141 nan 4.420 nan 0.000 0.217 436 P C 1.941 179.238 177.300 -0.004 0.000 1.154 436 P CA 1.533 64.629 63.100 -0.007 0.000 0.841 436 P CB -0.752 30.978 31.700 0.050 0.000 0.788 437 G N 0.819 109.597 108.800 -0.035 0.000 2.402 437 G HA2 -0.214 3.748 3.960 0.004 0.000 0.216 437 G HA3 -0.214 3.748 3.960 0.004 0.000 0.216 437 G C 1.420 176.259 174.900 -0.101 0.000 1.162 437 G CA 0.724 45.806 45.100 -0.030 0.000 0.777 437 G HN 0.429 nan 8.290 nan 0.000 0.539 438 I N -1.612 118.851 120.570 -0.178 0.000 3.578 438 I HA 0.292 4.464 4.170 0.004 0.000 0.295 438 I C 2.019 177.854 176.117 -0.470 0.000 1.280 438 I CA 0.118 61.214 61.300 -0.340 0.000 1.347 438 I CB 0.114 37.902 38.000 -0.353 0.000 1.051 438 I HN 0.075 nan 8.210 nan 0.000 0.460 439 L N 2.127 123.268 121.223 -0.135 0.000 2.102 439 L HA 0.251 4.593 4.340 0.004 0.000 0.202 439 L C 2.700 179.590 176.870 0.033 0.000 1.076 439 L CA 2.092 56.963 54.840 0.052 0.000 0.761 439 L CB -0.983 41.248 42.059 0.287 0.000 0.921 439 L HN 0.252 nan 8.230 nan 0.000 0.444 440 A N -0.735 122.104 122.820 0.032 0.000 1.927 440 A HA -0.240 4.082 4.320 0.004 0.000 0.220 440 A C 2.350 179.971 177.584 0.062 0.000 1.185 440 A CA 2.376 54.444 52.037 0.051 0.000 0.639 440 A CB -1.318 17.687 19.000 0.008 0.000 0.820 440 A HN 0.317 nan 8.150 nan 0.000 0.451 441 V N -1.002 118.896 119.914 -0.026 0.000 2.255 441 V HA -0.299 3.823 4.120 0.004 0.000 0.247 441 V C 2.342 178.594 176.094 0.264 0.000 1.051 441 V CA 2.340 64.653 62.300 0.022 0.000 1.018 441 V CB -0.805 30.928 31.823 -0.151 0.000 0.641 441 V HN 0.679 nan 8.190 nan 0.000 0.445 442 F N -1.252 118.724 119.950 0.044 0.000 2.069 442 F HA -0.238 4.291 4.527 0.004 0.000 0.298 442 F C 2.338 178.191 175.800 0.088 0.000 1.113 442 F CA 0.842 58.778 58.000 -0.106 0.000 1.214 442 F CB -0.315 37.975 39.000 -1.183 0.000 0.978 442 F HN 0.149 nan 8.300 nan 0.000 0.474 443 L N 0.264 121.710 121.223 0.371 0.000 1.989 443 L HA -0.251 4.092 4.340 0.004 0.000 0.211 443 L C 2.387 179.567 176.870 0.517 0.000 1.071 443 L CA 1.771 56.956 54.840 0.576 0.000 0.749 443 L CB -1.520 40.820 42.059 0.467 0.000 0.890 443 L HN 0.240 nan 8.230 nan 0.000 0.431 444 L N -1.016 120.450 121.223 0.406 0.000 2.046 444 L HA -0.143 4.199 4.340 0.004 0.000 0.208 444 L C 2.585 179.725 176.870 0.450 0.000 1.077 444 L CA 1.237 56.343 54.840 0.443 0.000 0.747 444 L CB -1.160 41.145 42.059 0.410 0.000 0.896 444 L HN 0.357 nan 8.230 nan 0.000 0.432 445 G N 0.404 109.474 108.800 0.449 0.000 2.545 445 G HA2 -0.280 3.682 3.960 0.004 0.000 0.217 445 G HA3 -0.280 3.682 3.960 0.004 0.000 0.217 445 G C 1.609 176.637 174.900 0.214 0.000 1.218 445 G CA 0.746 46.021 45.100 0.291 0.000 0.787 445 G HN 0.192 nan 8.290 nan 0.000 0.571 446 L N -1.034 120.375 121.223 0.310 0.000 1.978 446 L HA -0.116 4.227 4.340 0.004 0.000 0.218 446 L C 2.717 179.397 176.870 -0.317 0.000 1.075 446 L CA 1.659 56.386 54.840 -0.188 0.000 0.767 446 L CB -0.255 41.327 42.059 -0.794 0.000 0.890 446 L HN 0.306 nan 8.230 nan 0.000 0.434 447 F N -3.809 116.243 119.950 0.170 0.000 2.731 447 F HA 0.040 4.569 4.527 0.004 0.000 0.298 447 F C 0.419 176.372 175.800 0.255 0.000 1.106 447 F CA -0.507 57.574 58.000 0.135 0.000 1.329 447 F CB 0.420 39.454 39.000 0.057 0.000 1.100 447 F HN 0.085 nan 8.300 nan 0.000 0.592 448 W N 3.573 124.982 121.300 0.181 0.000 2.391 448 W HA 0.288 4.951 4.660 0.004 0.000 0.312 448 W C 1.035 177.599 176.519 0.075 0.000 1.003 448 W CA -2.044 55.376 57.345 0.125 0.000 1.375 448 W CB 0.731 30.266 29.460 0.125 0.000 1.253 448 W HN -0.060 nan 8.180 nan 0.000 0.416 449 K N 2.525 122.877 120.400 -0.079 0.000 2.442 449 K HA -0.171 4.151 4.320 0.004 0.000 0.198 449 K C 1.394 177.750 176.600 -0.408 0.000 1.044 449 K CA 1.083 57.251 56.287 -0.199 0.000 0.948 449 K CB 0.283 32.716 32.500 -0.111 0.000 0.762 449 K HN 0.155 nan 8.250 nan 0.000 0.472 450 K N 2.102 121.967 120.400 -0.892 0.000 2.365 450 K HA 0.019 4.342 4.320 0.004 0.000 0.197 450 K C -0.216 175.964 176.600 -0.699 0.000 1.042 450 K CA 0.493 56.202 56.287 -0.964 0.000 0.987 450 K CB -0.285 31.273 32.500 -1.569 0.000 0.779 450 K HN 0.112 nan 8.250 nan 0.000 0.484 451 T N 1.379 115.639 114.554 -0.489 0.000 2.928 451 T HA 0.106 4.459 4.350 0.004 0.000 0.305 451 T C 0.281 175.060 174.700 0.132 0.000 1.035 451 T CA 0.367 62.467 62.100 0.001 0.000 1.145 451 T CB 0.782 69.855 68.868 0.341 0.000 0.963 451 T HN 0.463 nan 8.240 nan 0.000 0.545 452 T N -0.620 114.054 114.554 0.200 0.000 2.908 452 T HA 0.415 4.767 4.350 0.004 0.000 0.290 452 T C 1.423 176.270 174.700 0.244 0.000 1.034 452 T CA -0.920 61.304 62.100 0.207 0.000 1.010 452 T CB 1.709 70.616 68.868 0.066 0.000 1.068 452 T HN 0.267 nan 8.240 nan 0.000 0.481 453 S N 1.158 117.034 115.700 0.294 0.000 2.374 453 S HA -0.125 4.348 4.470 0.004 0.000 0.227 453 S C 2.641 177.194 174.600 -0.078 0.000 1.037 453 S CA 2.031 60.284 58.200 0.089 0.000 1.024 453 S CB -0.957 62.337 63.200 0.156 0.000 0.861 453 S HN 0.999 nan 8.310 nan 0.000 0.456 454 K N 1.326 121.720 120.400 -0.011 0.000 2.009 454 K HA -0.029 4.294 4.320 0.004 0.000 0.210 454 K C 2.346 178.915 176.600 -0.053 0.000 1.049 454 K CA 1.827 58.098 56.287 -0.027 0.000 0.929 454 K CB -1.887 30.613 32.500 -0.000 0.000 0.714 454 K HN 0.466 nan 8.250 nan 0.000 0.440 455 G N 0.559 109.339 108.800 -0.035 0.000 2.480 455 G HA2 -0.029 3.934 3.960 0.004 0.000 0.216 455 G HA3 -0.029 3.934 3.960 0.004 0.000 0.216 455 G C 2.054 176.886 174.900 -0.113 0.000 1.200 455 G CA 2.383 47.461 45.100 -0.036 0.000 0.782 455 G HN 0.939 nan 8.290 nan 0.000 0.554 456 A N 1.037 123.721 122.820 -0.225 0.000 1.881 456 A HA -0.184 4.139 4.320 0.004 0.000 0.219 456 A C 2.404 179.820 177.584 -0.281 0.000 1.215 456 A CA 1.991 53.784 52.037 -0.405 0.000 0.648 456 A CB -0.551 17.814 19.000 -1.059 0.000 0.832 456 A HN 0.313 nan 8.150 nan 0.000 0.455 457 I N -0.190 120.233 120.570 -0.246 0.000 2.091 457 I HA -0.274 3.898 4.170 0.004 0.000 0.239 457 I C 2.583 178.644 176.117 -0.094 0.000 1.061 457 I CA 1.710 62.916 61.300 -0.157 0.000 1.317 457 I CB -1.181 36.751 38.000 -0.115 0.000 1.031 457 I HN 0.373 nan 8.210 nan 0.000 0.401 458 I N 0.667 121.191 120.570 -0.077 0.000 2.091 458 I HA -0.278 3.894 4.170 0.004 0.000 0.239 458 I C 2.731 178.820 176.117 -0.047 0.000 1.061 458 I CA 1.907 63.179 61.300 -0.046 0.000 1.317 458 I CB -1.077 36.897 38.000 -0.044 0.000 1.031 458 I HN 0.274 nan 8.210 nan 0.000 0.401 459 G N 0.200 108.947 108.800 -0.089 0.000 2.491 459 G HA2 -0.273 3.689 3.960 0.004 0.000 0.218 459 G HA3 -0.273 3.689 3.960 0.004 0.000 0.218 459 G C 1.802 176.680 174.900 -0.038 0.000 1.180 459 G CA 1.110 46.141 45.100 -0.116 0.000 0.774 459 G HN 0.317 nan 8.290 nan 0.000 0.562 460 V N 0.155 120.047 119.914 -0.037 0.000 2.407 460 V HA -0.131 3.991 4.120 0.004 0.000 0.248 460 V C 2.962 179.134 176.094 0.130 0.000 1.055 460 V CA 1.922 64.237 62.300 0.026 0.000 1.049 460 V CB -0.168 31.647 31.823 -0.013 0.000 0.662 460 V HN 0.199 nan 8.190 nan 0.000 0.455 461 V N 0.459 120.439 119.914 0.111 0.000 2.307 461 V HA -0.153 3.969 4.120 0.004 0.000 0.245 461 V C 2.747 178.926 176.094 0.141 0.000 1.045 461 V CA 2.003 64.399 62.300 0.159 0.000 1.024 461 V CB -1.058 30.820 31.823 0.092 0.000 0.651 461 V HN 0.629 nan 8.190 nan 0.000 0.449 462 A N -0.752 122.144 122.820 0.126 0.000 2.178 462 A HA -0.153 4.169 4.320 0.004 0.000 0.218 462 A C 2.393 180.165 177.584 0.314 0.000 1.157 462 A CA 1.724 53.879 52.037 0.196 0.000 0.689 462 A CB -0.478 18.633 19.000 0.184 0.000 0.787 462 A HN 0.512 nan 8.150 nan 0.000 0.465 463 S N 0.101 115.955 115.700 0.258 0.000 2.343 463 S HA -0.144 4.329 4.470 0.004 0.000 0.219 463 S C 1.787 176.494 174.600 0.177 0.000 1.033 463 S CA 1.491 59.850 58.200 0.266 0.000 1.014 463 S CB -0.488 62.800 63.200 0.148 0.000 0.915 463 S HN 0.598 nan 8.310 nan 0.000 0.435 464 I N 2.573 123.183 120.570 0.067 0.000 2.087 464 I HA -0.218 3.954 4.170 0.004 0.000 0.240 464 I C -0.777 175.379 176.117 0.065 0.000 1.054 464 I CA 1.422 62.723 61.300 0.001 0.000 1.311 464 I CB -1.711 36.248 38.000 -0.067 0.000 1.024 464 I HN 0.258 nan 8.210 nan 0.000 0.402 465 P HA -0.253 nan 4.420 nan 0.000 0.214 465 P C 1.811 179.185 177.300 0.123 0.000 1.163 465 P CA 1.826 64.985 63.100 0.098 0.000 0.889 465 P CB -0.292 31.461 31.700 0.089 0.000 0.790 466 F N 1.139 121.033 119.950 -0.094 0.000 2.043 466 F HA -0.214 4.315 4.527 0.004 0.000 0.297 466 F C 2.449 178.230 175.800 -0.031 0.000 1.121 466 F CA 1.972 59.848 58.000 -0.207 0.000 1.199 466 F CB -1.165 37.467 39.000 -0.614 0.000 0.968 466 F HN -0.086 nan 8.300 nan 0.000 0.478 467 A N 0.486 123.335 122.820 0.049 0.000 1.892 467 A HA -0.197 4.125 4.320 0.004 0.000 0.218 467 A C 2.351 179.920 177.584 -0.026 0.000 1.188 467 A CA 2.041 54.066 52.037 -0.021 0.000 0.631 467 A CB -1.295 17.725 19.000 0.033 0.000 0.822 467 A HN 0.517 nan 8.150 nan 0.000 0.447 468 L N -2.189 119.075 121.223 0.068 0.000 2.083 468 L HA -0.152 4.191 4.340 0.004 0.000 0.209 468 L C 2.489 179.467 176.870 0.180 0.000 1.083 468 L CA 1.559 56.514 54.840 0.192 0.000 0.752 468 L CB -0.543 41.616 42.059 0.167 0.000 0.899 468 L HN 0.534 nan 8.230 nan 0.000 0.433 469 F N 0.886 120.795 119.950 -0.067 0.000 2.069 469 F HA -0.257 4.272 4.527 0.004 0.000 0.298 469 F C 2.209 177.902 175.800 -0.178 0.000 1.113 469 F CA 1.674 59.604 58.000 -0.118 0.000 1.214 469 F CB -0.222 38.652 39.000 -0.210 0.000 0.978 469 F HN -0.130 nan 8.300 nan 0.000 0.474 470 L N -0.049 120.995 121.223 -0.299 0.000 2.056 470 L HA -0.201 4.142 4.340 0.004 0.000 0.207 470 L C 2.456 179.117 176.870 -0.347 0.000 1.078 470 L CA 1.687 56.288 54.840 -0.398 0.000 0.749 470 L CB -0.847 40.993 42.059 -0.366 0.000 0.901 470 L HN 0.108 nan 8.230 nan 0.000 0.433 471 K N 0.644 120.872 120.400 -0.285 0.000 2.103 471 K HA -0.137 4.185 4.320 0.004 0.000 0.207 471 K C 0.695 176.868 176.600 -0.712 0.000 1.048 471 K CA 1.564 57.575 56.287 -0.459 0.000 0.930 471 K CB -0.066 32.182 32.500 -0.419 0.000 0.716 471 K HN 0.151 nan 8.250 nan 0.000 0.444 472 F N -0.198 119.635 119.950 -0.196 0.000 2.893 472 F HA 0.373 4.902 4.527 0.004 0.000 0.340 472 F C -0.317 175.322 175.800 -0.269 0.000 1.300 472 F CA -0.767 57.127 58.000 -0.175 0.000 1.227 472 F CB 0.574 39.507 39.000 -0.111 0.000 1.044 472 F HN -0.084 nan 8.300 nan 0.000 0.512 473 M N 0.833 120.266 119.600 -0.277 0.000 2.591 473 M HA 0.520 5.002 4.480 0.004 0.000 0.306 473 M C -1.692 174.469 176.300 -0.231 0.000 1.190 473 M CA -2.599 52.491 55.300 -0.351 0.000 0.889 473 M CB 1.527 33.700 32.600 -0.712 0.000 1.728 473 M HN -0.229 nan 8.290 nan 0.000 0.458 474 P HA -0.116 nan 4.420 nan 0.000 0.212 474 P C 0.191 177.417 177.300 -0.123 0.000 1.178 474 P CA 1.044 64.074 63.100 -0.116 0.000 0.915 474 P CB -0.757 30.893 31.700 -0.084 0.000 0.788 475 L N -0.751 120.393 121.223 -0.132 0.000 3.257 475 L HA -0.088 4.255 4.340 0.004 0.000 0.317 475 L C -0.506 176.296 176.870 -0.113 0.000 0.906 475 L CA 0.445 55.214 54.840 -0.119 0.000 1.032 475 L CB -1.697 40.275 42.059 -0.144 0.000 1.616 475 L HN -0.153 nan 8.230 nan 0.000 0.447 476 S N 6.669 122.323 115.700 -0.076 0.000 2.466 476 S HA 0.477 4.949 4.470 0.004 0.000 0.286 476 S C 0.056 174.627 174.600 -0.047 0.000 1.221 476 S CA -0.210 57.953 58.200 -0.062 0.000 1.091 476 S CB 0.469 63.647 63.200 -0.036 0.000 0.956 476 S HN 0.749 nan 8.310 nan 0.000 0.501 477 M N 5.724 125.285 119.600 -0.065 0.000 2.277 477 M HA 0.404 4.887 4.480 0.004 0.000 0.282 477 M C -2.905 173.353 176.300 -0.070 0.000 1.074 477 M CA -2.065 53.206 55.300 -0.048 0.000 0.954 477 M CB 1.941 34.505 32.600 -0.060 0.000 1.672 477 M HN 0.251 nan 8.290 nan 0.000 0.471 478 P HA 0.056 nan 4.420 nan 0.000 0.268 478 P C 0.119 177.320 177.300 -0.165 0.000 1.208 478 P CA -0.124 62.854 63.100 -0.203 0.000 0.777 478 P CB 0.181 31.675 31.700 -0.343 0.000 0.875 479 F N 0.261 120.123 119.950 -0.146 0.000 2.259 479 F HA -0.005 4.525 4.527 0.004 0.000 0.298 479 F C 1.957 177.694 175.800 -0.104 0.000 1.088 479 F CA 1.101 59.008 58.000 -0.156 0.000 1.358 479 F CB -1.198 37.669 39.000 -0.222 0.000 1.040 479 F HN 0.059 nan 8.300 nan 0.000 0.505 480 M N 0.747 120.074 119.600 -0.455 0.000 2.059 480 M HA -0.206 4.277 4.480 0.004 0.000 0.259 480 M C 2.123 178.367 176.300 -0.093 0.000 1.072 480 M CA 1.974 57.139 55.300 -0.224 0.000 1.117 480 M CB -0.604 31.757 32.600 -0.399 0.000 1.320 480 M HN 0.125 nan 8.290 nan 0.000 0.408 481 D N -0.062 120.260 120.400 -0.129 0.000 2.172 481 D HA -0.241 4.401 4.640 0.004 0.000 0.196 481 D C 1.881 178.247 176.300 0.111 0.000 0.999 481 D CA 1.549 55.537 54.000 -0.021 0.000 0.856 481 D CB -0.179 40.620 40.800 -0.002 0.000 0.934 481 D HN 0.476 nan 8.370 nan 0.000 0.453 482 Q N -0.212 119.640 119.800 0.087 0.000 1.993 482 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 482 Q C 2.410 178.507 176.000 0.162 0.000 0.984 482 Q CA 1.576 57.454 55.803 0.126 0.000 0.837 482 Q CB -0.052 28.708 28.738 0.037 0.000 0.902 482 Q HN 0.364 nan 8.270 nan 0.000 0.423 483 M N -0.606 119.069 119.600 0.126 0.000 2.630 483 M HA 0.023 4.505 4.480 0.004 0.000 0.254 483 M C 1.650 178.029 176.300 0.133 0.000 1.092 483 M CA 0.817 56.191 55.300 0.124 0.000 1.087 483 M CB -0.119 32.545 32.600 0.107 0.000 1.453 483 M HN 0.257 nan 8.290 nan 0.000 0.509 484 L N 0.425 121.711 121.223 0.105 0.000 1.961 484 L HA -0.164 4.178 4.340 0.004 0.000 0.209 484 L C 2.333 179.268 176.870 0.109 0.000 1.075 484 L CA 1.758 56.631 54.840 0.055 0.000 0.749 484 L CB -0.627 41.391 42.059 -0.068 0.000 0.890 484 L HN 0.184 nan 8.230 nan 0.000 0.433 485 Y N 0.489 120.880 120.300 0.152 0.000 2.132 485 Y HA -0.383 4.169 4.550 0.004 0.000 0.280 485 Y C 2.659 178.796 175.900 0.396 0.000 1.193 485 Y CA 2.086 60.331 58.100 0.241 0.000 1.157 485 Y CB -0.859 37.743 38.460 0.236 0.000 0.966 485 Y HN 0.338 nan 8.280 nan 0.000 0.511 486 T N 0.708 115.595 114.554 0.555 0.000 2.580 486 T HA -0.295 4.057 4.350 0.004 0.000 0.265 486 T C 1.946 176.848 174.700 0.336 0.000 1.063 486 T CA 1.652 64.077 62.100 0.543 0.000 1.170 486 T CB -0.919 68.156 68.868 0.343 0.000 0.863 486 T HN 0.397 nan 8.240 nan 0.000 0.418 487 L N 0.668 122.018 121.223 0.212 0.000 1.990 487 L HA -0.128 4.215 4.340 0.004 0.000 0.213 487 L C 2.402 179.328 176.870 0.093 0.000 1.072 487 L CA 1.648 56.565 54.840 0.129 0.000 0.755 487 L CB -0.527 41.599 42.059 0.112 0.000 0.889 487 L HN 0.255 nan 8.230 nan 0.000 0.432 488 L N -1.083 120.204 121.223 0.105 0.000 2.013 488 L HA -0.270 4.073 4.340 0.004 0.000 0.212 488 L C 2.533 179.412 176.870 0.014 0.000 1.073 488 L CA 1.989 56.858 54.840 0.047 0.000 0.753 488 L CB -0.674 41.423 42.059 0.064 0.000 0.890 488 L HN 0.447 nan 8.230 nan 0.000 0.432 489 F N 0.696 120.577 119.950 -0.115 0.000 2.075 489 F HA -0.251 4.278 4.527 0.004 0.000 0.297 489 F C 2.467 178.099 175.800 -0.280 0.000 1.113 489 F CA 2.177 59.986 58.000 -0.320 0.000 1.218 489 F CB -0.600 37.903 39.000 -0.827 0.000 0.984 489 F HN -0.046 nan 8.300 nan 0.000 0.472 490 T N 1.707 116.165 114.554 -0.160 0.000 2.624 490 T HA -0.332 4.020 4.350 0.004 0.000 0.268 490 T C 2.017 176.537 174.700 -0.300 0.000 1.041 490 T CA 2.392 64.350 62.100 -0.237 0.000 1.159 490 T CB -0.520 68.340 68.868 -0.013 0.000 0.863 490 T HN 0.331 nan 8.240 nan 0.000 0.434 491 M N 0.180 119.663 119.600 -0.196 0.000 2.080 491 M HA -0.096 4.386 4.480 0.004 0.000 0.260 491 M C 2.579 178.693 176.300 -0.311 0.000 1.068 491 M CA 1.313 56.500 55.300 -0.189 0.000 1.109 491 M CB -0.593 31.922 32.600 -0.141 0.000 1.342 491 M HN 0.087 nan 8.290 nan 0.000 0.405 492 V N -0.089 119.584 119.914 -0.402 0.000 2.594 492 V HA -0.194 3.928 4.120 0.004 0.000 0.253 492 V C 2.101 177.791 176.094 -0.673 0.000 1.069 492 V CA 1.265 63.222 62.300 -0.571 0.000 1.082 492 V CB -0.053 31.477 31.823 -0.488 0.000 0.680 492 V HN 0.250 nan 8.190 nan 0.000 0.469 493 V N 1.046 120.594 119.914 -0.611 0.000 2.221 493 V HA -0.249 3.874 4.120 0.004 0.000 0.240 493 V C 2.312 178.252 176.094 -0.258 0.000 1.041 493 V CA 2.465 64.480 62.300 -0.475 0.000 0.991 493 V CB -0.671 30.786 31.823 -0.610 0.000 0.634 493 V HN 0.623 nan 8.190 nan 0.000 0.450 494 I N 0.052 120.499 120.570 -0.205 0.000 2.300 494 I HA -0.247 3.926 4.170 0.004 0.000 0.252 494 I C 2.396 178.552 176.117 0.064 0.000 1.119 494 I CA 1.989 63.255 61.300 -0.058 0.000 1.384 494 I CB -1.081 36.896 38.000 -0.038 0.000 1.062 494 I HN 0.250 nan 8.210 nan 0.000 0.426 495 A N 2.409 125.228 122.820 -0.002 0.000 1.848 495 A HA -0.224 4.098 4.320 0.004 0.000 0.217 495 A C 2.007 179.749 177.584 0.264 0.000 1.220 495 A CA 2.284 54.389 52.037 0.113 0.000 0.645 495 A CB -1.333 17.496 19.000 -0.284 0.000 0.842 495 A HN 0.477 nan 8.150 nan 0.000 0.451 496 F N 0.898 120.883 119.950 0.057 0.000 2.171 496 F HA -0.107 4.422 4.527 0.004 0.000 0.300 496 F C 2.795 178.617 175.800 0.037 0.000 1.090 496 F CA 1.282 59.308 58.000 0.044 0.000 1.293 496 F CB -1.701 37.295 39.000 -0.006 0.000 1.013 496 F HN 0.203 nan 8.300 nan 0.000 0.486 497 T N -0.165 114.507 114.554 0.196 0.000 2.595 497 T HA -0.212 4.140 4.350 0.004 0.000 0.264 497 T C 2.243 177.001 174.700 0.097 0.000 1.058 497 T CA 2.150 64.312 62.100 0.103 0.000 1.166 497 T CB -0.838 68.051 68.868 0.035 0.000 0.863 497 T HN 0.388 nan 8.240 nan 0.000 0.415 498 S N 1.219 116.985 115.700 0.111 0.000 2.474 498 S HA 0.010 4.483 4.470 0.004 0.000 0.235 498 S C 1.942 176.580 174.600 0.063 0.000 0.997 498 S CA 0.384 58.630 58.200 0.076 0.000 0.949 498 S CB -0.503 62.745 63.200 0.080 0.000 0.766 498 S HN 0.181 nan 8.310 nan 0.000 0.517 499 L N 1.930 123.245 121.223 0.153 0.000 2.131 499 L HA 0.229 4.572 4.340 0.004 0.000 0.206 499 L C 2.040 178.958 176.870 0.080 0.000 1.087 499 L CA 1.489 56.421 54.840 0.152 0.000 0.767 499 L CB -0.634 41.599 42.059 0.289 0.000 0.917 499 L HN 0.348 nan 8.230 nan 0.000 0.441 500 S N -2.421 113.323 115.700 0.074 0.000 2.577 500 S HA 0.046 4.519 4.470 0.004 0.000 0.219 500 S C 1.472 176.085 174.600 0.022 0.000 0.962 500 S CA 0.584 58.805 58.200 0.035 0.000 0.921 500 S CB -0.143 63.073 63.200 0.026 0.000 0.789 500 S HN 0.627 nan 8.310 nan 0.000 0.497 501 T N -0.684 113.883 114.554 0.023 0.000 3.018 501 T HA 0.079 4.432 4.350 0.004 0.000 0.246 501 T C 1.046 175.744 174.700 -0.002 0.000 1.026 501 T CA 0.255 62.361 62.100 0.011 0.000 1.081 501 T CB -0.448 68.429 68.868 0.015 0.000 0.970 501 T HN 0.312 nan 8.240 nan 0.000 0.475 502 S N 1.984 117.676 115.700 -0.014 0.000 2.611 502 S HA 0.146 4.619 4.470 0.004 0.000 0.317 502 S C 1.084 175.669 174.600 -0.025 0.000 1.208 502 S CA -0.620 57.560 58.200 -0.034 0.000 1.217 502 S CB -0.640 62.518 63.200 -0.070 0.000 1.085 502 S HN 0.238 nan 8.310 nan 0.000 0.529 503 I N 3.108 123.666 120.570 -0.020 0.000 2.091 503 I HA -0.193 3.980 4.170 0.004 0.000 0.239 503 I C 1.611 177.716 176.117 -0.020 0.000 1.061 503 I CA 1.635 62.925 61.300 -0.016 0.000 1.317 503 I CB -0.805 37.187 38.000 -0.014 0.000 1.031 503 I HN 0.876 nan 8.210 nan 0.000 0.401 504 N N -0.394 118.290 118.700 -0.027 0.000 2.514 504 N HA 0.043 4.785 4.740 0.004 0.000 0.299 504 N C 0.770 176.255 175.510 -0.042 0.000 1.292 504 N CA -0.209 52.823 53.050 -0.030 0.000 0.963 504 N CB -0.295 38.174 38.487 -0.030 0.000 1.124 504 N HN 0.124 nan 8.380 nan 0.000 0.580 505 D N -0.970 119.403 120.400 -0.046 0.000 2.049 505 D HA -0.069 4.574 4.640 0.004 0.000 0.240 505 D C -0.691 175.549 176.300 -0.101 0.000 0.979 505 D CA 0.945 54.907 54.000 -0.063 0.000 0.915 505 D CB -0.537 40.234 40.800 -0.047 0.000 1.050 505 D HN 0.508 nan 8.370 nan 0.000 0.444 506 D N 1.054 121.395 120.400 -0.098 0.000 2.383 506 D HA 0.081 4.723 4.640 0.004 0.000 0.252 506 D C -0.598 175.633 176.300 -0.115 0.000 1.166 506 D CA -0.028 53.894 54.000 -0.129 0.000 0.879 506 D CB 0.777 41.515 40.800 -0.102 0.000 1.164 506 D HN 0.250 nan 8.370 nan 0.000 0.462 507 D N 2.847 123.164 120.400 -0.139 0.000 2.586 507 D HA -0.066 4.577 4.640 0.004 0.000 0.234 507 D C -1.177 175.065 176.300 -0.096 0.000 1.132 507 D CA -0.917 53.020 54.000 -0.105 0.000 0.860 507 D CB 0.975 41.709 40.800 -0.110 0.000 1.159 507 D HN 0.111 nan 8.370 nan 0.000 0.490 508 P HA -0.174 nan 4.420 nan 0.000 0.218 508 P C 0.818 178.072 177.300 -0.078 0.000 1.149 508 P CA 1.113 64.174 63.100 -0.065 0.000 0.817 508 P CB 0.170 31.842 31.700 -0.046 0.000 0.785 509 K N 0.275 120.620 120.400 -0.091 0.000 2.551 509 K HA 0.122 4.445 4.320 0.004 0.000 0.192 509 K C 1.061 177.555 176.600 -0.177 0.000 1.027 509 K CA -0.209 56.005 56.287 -0.122 0.000 1.059 509 K CB -0.448 31.978 32.500 -0.123 0.000 0.831 509 K HN 0.070 nan 8.250 nan 0.000 0.508 510 G N 0.918 109.623 108.800 -0.157 0.000 2.594 510 G HA2 0.037 4.000 3.960 0.004 0.000 0.243 510 G HA3 0.037 4.000 3.960 0.004 0.000 0.243 510 G C -0.309 174.505 174.900 -0.143 0.000 1.229 510 G CA -0.614 44.382 45.100 -0.174 0.000 0.843 510 G HN 0.187 nan 8.290 nan 0.000 0.578 511 I N 1.119 121.610 120.570 -0.133 0.000 2.496 511 I HA 0.110 4.283 4.170 0.004 0.000 0.285 511 I C 0.612 176.688 176.117 -0.068 0.000 1.080 511 I CA -0.084 61.158 61.300 -0.097 0.000 1.404 511 I CB 0.612 38.565 38.000 -0.079 0.000 1.403 511 I HN 0.311 nan 8.210 nan 0.000 0.539 512 S N 6.687 122.345 115.700 -0.070 0.000 2.593 512 S HA -0.005 4.467 4.470 0.004 0.000 0.300 512 S C 0.521 175.097 174.600 -0.040 0.000 1.267 512 S CA -0.397 57.768 58.200 -0.058 0.000 1.065 512 S CB 0.018 63.178 63.200 -0.067 0.000 0.807 512 S HN 0.612 nan 8.310 nan 0.000 0.499 513 V N 2.840 122.737 119.914 -0.028 0.000 2.954 513 V HA -0.025 4.097 4.120 0.004 0.000 0.254 513 V C 0.916 177.002 176.094 -0.013 0.000 0.947 513 V CA 0.081 62.376 62.300 -0.008 0.000 1.154 513 V CB -2.269 29.546 31.823 -0.012 0.000 0.870 513 V HN 0.889 nan 8.190 nan 0.000 0.470 514 T N 3.125 117.688 114.554 0.015 0.000 2.918 514 T HA 0.571 4.924 4.350 0.004 0.000 0.302 514 T C 0.316 175.013 174.700 -0.004 0.000 1.045 514 T CA 0.138 62.230 62.100 -0.014 0.000 1.114 514 T CB 1.302 70.228 68.868 0.096 0.000 0.965 514 T HN 0.903 nan 8.240 nan 0.000 0.540 515 S N 1.156 116.783 115.700 -0.123 0.000 2.841 515 S HA 0.485 4.958 4.470 0.004 0.000 0.318 515 S C 0.121 174.637 174.600 -0.141 0.000 1.127 515 S CA -1.137 57.017 58.200 -0.077 0.000 0.883 515 S CB 1.297 64.445 63.200 -0.087 0.000 1.271 515 S HN 0.760 nan 8.310 nan 0.000 0.567 516 S N 2.603 118.280 115.700 -0.039 0.000 4.027 516 S HA 0.044 4.516 4.470 0.004 0.000 0.188 516 S C 0.961 175.472 174.600 -0.148 0.000 1.230 516 S CA -0.079 58.115 58.200 -0.011 0.000 0.920 516 S CB -1.110 62.114 63.200 0.040 0.000 1.577 516 S HN 0.645 nan 8.310 nan 0.000 0.445 517 M N -1.441 117.917 119.600 -0.404 0.000 2.306 517 M HA 0.328 4.810 4.480 0.004 0.000 0.292 517 M C 0.235 176.277 176.300 -0.429 0.000 1.018 517 M CA 0.397 55.454 55.300 -0.405 0.000 1.007 517 M CB -0.320 32.009 32.600 -0.452 0.000 1.510 517 M HN 0.337 nan 8.290 nan 0.000 0.537 518 F N 2.670 122.559 119.950 -0.101 0.000 2.234 518 F HA 0.040 4.570 4.527 0.004 0.000 0.296 518 F C 1.489 177.150 175.800 -0.231 0.000 1.089 518 F CA 0.274 58.151 58.000 -0.205 0.000 1.343 518 F CB -0.691 38.139 39.000 -0.284 0.000 1.040 518 F HN 0.038 nan 8.300 nan 0.000 0.498 519 V N 0.936 120.864 119.914 0.022 0.000 3.417 519 V HA -0.246 3.877 4.120 0.004 0.000 0.269 519 V C 0.157 176.195 176.094 -0.093 0.000 1.071 519 V CA 0.402 62.685 62.300 -0.028 0.000 1.170 519 V CB -2.048 29.756 31.823 -0.031 0.000 0.707 519 V HN 0.352 nan 8.190 nan 0.000 0.388 520 T N 3.387 117.869 114.554 -0.121 0.000 2.936 520 T HA 0.504 4.857 4.350 0.004 0.000 0.282 520 T C -0.189 174.460 174.700 -0.086 0.000 1.003 520 T CA -0.149 61.826 62.100 -0.208 0.000 1.005 520 T CB 1.300 69.894 68.868 -0.457 0.000 1.097 520 T HN 1.047 nan 8.240 nan 0.000 0.532 521 D N 1.659 122.013 120.400 -0.077 0.000 2.264 521 D HA 0.193 4.836 4.640 0.004 0.000 0.249 521 D C -0.064 176.259 176.300 0.038 0.000 1.070 521 D CA -0.732 53.260 54.000 -0.013 0.000 0.912 521 D CB 0.621 41.407 40.800 -0.024 0.000 1.193 521 D HN 0.298 nan 8.370 nan 0.000 0.427 522 R N 0.715 121.227 120.500 0.021 0.000 2.853 522 R HA 0.229 4.571 4.340 0.004 0.000 0.238 522 R C 0.153 176.460 176.300 0.011 0.000 1.538 522 R CA 0.406 56.515 56.100 0.015 0.000 1.166 522 R CB -1.184 29.129 30.300 0.022 0.000 1.201 522 R HN 0.558 nan 8.270 nan 0.000 0.606 523 S N 2.184 117.886 115.700 0.003 0.000 6.547 523 S HA -0.150 4.322 4.470 0.004 0.000 0.076 523 S C 0.806 175.391 174.600 -0.025 0.000 1.283 523 S CA 0.109 58.309 58.200 -0.001 0.000 1.275 523 S CB -1.407 61.803 63.200 0.018 0.000 1.550 523 S HN 0.394 nan 8.310 nan 0.000 0.510 524 F N 3.307 123.172 119.950 -0.142 0.000 2.069 524 F HA 0.052 4.582 4.527 0.004 0.000 0.298 524 F C 1.732 177.422 175.800 -0.184 0.000 1.113 524 F CA 2.658 60.566 58.000 -0.154 0.000 1.214 524 F CB -0.737 38.182 39.000 -0.136 0.000 0.978 524 F HN 0.461 nan 8.300 nan 0.000 0.474 525 N N 0.670 119.402 118.700 0.054 0.000 2.007 525 N HA -0.288 4.454 4.740 0.004 0.000 0.197 525 N C 2.082 177.179 175.510 -0.689 0.000 1.050 525 N CA 1.833 54.723 53.050 -0.266 0.000 0.856 525 N CB -0.404 37.985 38.487 -0.163 0.000 1.050 525 N HN 0.401 nan 8.380 nan 0.000 0.423 526 I N 0.835 121.144 120.570 -0.435 0.000 2.264 526 I HA -0.301 3.871 4.170 0.004 0.000 0.248 526 I C 2.160 178.136 176.117 -0.235 0.000 1.111 526 I CA 1.042 62.145 61.300 -0.329 0.000 1.382 526 I CB -0.077 37.871 38.000 -0.087 0.000 1.060 526 I HN 0.176 nan 8.210 nan 0.000 0.418 527 A N 0.596 123.280 122.820 -0.227 0.000 1.858 527 A HA -0.175 4.147 4.320 0.004 0.000 0.216 527 A C 2.520 179.988 177.584 -0.194 0.000 1.190 527 A CA 1.727 53.669 52.037 -0.159 0.000 0.617 527 A CB -1.202 17.695 19.000 -0.173 0.000 0.827 527 A HN 0.541 nan 8.150 nan 0.000 0.443 528 A N -0.957 121.621 122.820 -0.403 0.000 1.927 528 A HA -0.216 4.106 4.320 0.004 0.000 0.220 528 A C 2.120 179.681 177.584 -0.038 0.000 1.185 528 A CA 1.779 53.617 52.037 -0.332 0.000 0.639 528 A CB -1.015 17.680 19.000 -0.509 0.000 0.820 528 A HN 0.728 nan 8.150 nan 0.000 0.451 529 Y N -0.693 119.571 120.300 -0.061 0.000 2.109 529 Y HA -0.130 4.423 4.550 0.004 0.000 0.285 529 Y C 2.968 178.865 175.900 -0.006 0.000 1.131 529 Y CA 0.196 58.286 58.100 -0.017 0.000 1.121 529 Y CB -0.871 37.588 38.460 -0.002 0.000 0.987 529 Y HN 0.402 nan 8.280 nan 0.000 0.495 530 G N 0.872 109.775 108.800 0.171 0.000 2.513 530 G HA2 -0.312 3.651 3.960 0.004 0.000 0.219 530 G HA3 -0.312 3.651 3.960 0.004 0.000 0.219 530 G C 1.567 176.518 174.900 0.085 0.000 1.160 530 G CA 1.588 46.756 45.100 0.112 0.000 0.767 530 G HN 0.379 nan 8.290 nan 0.000 0.571 531 I N 0.264 120.879 120.570 0.074 0.000 2.091 531 I HA -0.280 3.892 4.170 0.004 0.000 0.239 531 I C 3.038 179.176 176.117 0.035 0.000 1.061 531 I CA 1.655 62.983 61.300 0.046 0.000 1.317 531 I CB -0.234 37.784 38.000 0.030 0.000 1.031 531 I HN 0.223 nan 8.210 nan 0.000 0.401 532 M N 0.053 119.692 119.600 0.065 0.000 2.065 532 M HA -0.254 4.229 4.480 0.004 0.000 0.259 532 M C 2.371 178.699 176.300 0.046 0.000 1.069 532 M CA 2.061 57.401 55.300 0.067 0.000 1.110 532 M CB -0.501 32.156 32.600 0.094 0.000 1.328 532 M HN 0.174 nan 8.290 nan 0.000 0.405 533 I N -0.460 120.138 120.570 0.047 0.000 2.194 533 I HA -0.303 3.870 4.170 0.004 0.000 0.246 533 I C 2.310 178.431 176.117 0.006 0.000 1.093 533 I CA 1.177 62.492 61.300 0.025 0.000 1.355 533 I CB -0.394 37.626 38.000 0.033 0.000 1.046 533 I HN 0.102 nan 8.210 nan 0.000 0.413 534 V N 0.785 120.697 119.914 -0.003 0.000 2.358 534 V HA -0.254 3.869 4.120 0.004 0.000 0.246 534 V C 2.257 178.297 176.094 -0.090 0.000 1.047 534 V CA 1.618 63.888 62.300 -0.050 0.000 1.035 534 V CB -0.296 31.489 31.823 -0.063 0.000 0.658 534 V HN 0.342 nan 8.190 nan 0.000 0.452 535 L N -0.450 120.740 121.223 -0.055 0.000 2.007 535 L HA -0.060 4.282 4.340 0.004 0.000 0.205 535 L C 2.818 179.759 176.870 0.118 0.000 1.073 535 L CA 1.410 56.248 54.840 -0.002 0.000 0.744 535 L CB -1.067 41.043 42.059 0.085 0.000 0.898 535 L HN 0.334 nan 8.230 nan 0.000 0.435 536 A N 0.130 123.006 122.820 0.094 0.000 1.906 536 A HA -0.331 3.992 4.320 0.004 0.000 0.222 536 A C 2.422 180.052 177.584 0.076 0.000 1.282 536 A CA 2.740 54.827 52.037 0.084 0.000 0.675 536 A CB -1.409 17.612 19.000 0.034 0.000 0.838 536 A HN 0.258 nan 8.150 nan 0.000 0.469 537 V N 0.414 120.338 119.914 0.018 0.000 2.282 537 V HA -0.264 3.858 4.120 0.004 0.000 0.249 537 V C 2.536 178.595 176.094 -0.058 0.000 1.057 537 V CA 2.747 65.037 62.300 -0.017 0.000 1.032 537 V CB -0.698 31.100 31.823 -0.041 0.000 0.645 537 V HN 0.775 nan 8.190 nan 0.000 0.447 538 L N -1.080 120.075 121.223 -0.112 0.000 2.109 538 L HA -0.055 4.288 4.340 0.004 0.000 0.207 538 L C 2.289 179.037 176.870 -0.203 0.000 1.086 538 L CA 2.065 56.733 54.840 -0.285 0.000 0.760 538 L CB -1.771 40.077 42.059 -0.352 0.000 0.910 538 L HN 0.332 nan 8.230 nan 0.000 0.437 539 Y N 1.205 121.524 120.300 0.031 0.000 2.224 539 Y HA -0.173 4.379 4.550 0.004 0.000 0.289 539 Y C 2.648 178.666 175.900 0.196 0.000 1.146 539 Y CA 2.147 60.358 58.100 0.185 0.000 1.182 539 Y CB -0.857 37.685 38.460 0.137 0.000 0.983 539 Y HN 0.266 nan 8.280 nan 0.000 0.524 540 T N 0.378 115.080 114.554 0.247 0.000 2.737 540 T HA -0.208 4.145 4.350 0.004 0.000 0.265 540 T C 2.010 176.841 174.700 0.218 0.000 1.038 540 T CA 1.309 63.542 62.100 0.223 0.000 1.144 540 T CB -0.772 68.163 68.868 0.112 0.000 0.866 540 T HN 0.254 nan 8.240 nan 0.000 0.434 541 L N 0.274 121.501 121.223 0.006 0.000 2.064 541 L HA -0.176 4.166 4.340 0.004 0.000 0.216 541 L C 1.914 178.731 176.870 -0.089 0.000 1.077 541 L CA 1.938 56.690 54.840 -0.148 0.000 0.766 541 L CB -0.513 41.284 42.059 -0.437 0.000 0.890 541 L HN 0.144 nan 8.230 nan 0.000 0.435 542 F N -1.791 118.288 119.950 0.214 0.000 2.074 542 F HA -0.103 4.427 4.527 0.004 0.000 0.290 542 F C 2.233 178.269 175.800 0.393 0.000 1.118 542 F CA 1.293 59.465 58.000 0.287 0.000 1.199 542 F CB -1.644 37.526 39.000 0.283 0.000 1.012 542 F HN 0.214 nan 8.300 nan 0.000 0.472 543 W N 0.686 122.253 121.300 0.445 0.000 2.274 543 W HA -0.295 4.367 4.660 0.004 0.000 0.314 543 W C 2.280 178.954 176.519 0.259 0.000 1.254 543 W CA 2.181 59.733 57.345 0.346 0.000 1.265 543 W CB -0.523 29.081 29.460 0.239 0.000 1.141 543 W HN -0.116 nan 8.180 nan 0.000 0.505 544 V N 1.582 121.752 119.914 0.426 0.000 3.141 544 V HA -0.186 3.936 4.120 0.004 0.000 0.265 544 V C 1.858 177.875 176.094 -0.129 0.000 1.126 544 V CA 1.641 64.021 62.300 0.133 0.000 1.141 544 V CB -0.465 31.539 31.823 0.302 0.000 0.743 544 V HN 0.292 nan 8.190 nan 0.000 0.492 545 L N -1.012 120.123 121.223 -0.146 0.000 2.313 545 L HA 0.046 4.388 4.340 0.004 0.000 0.214 545 L C 0.397 176.866 176.870 -0.669 0.000 1.119 545 L CA 0.815 55.403 54.840 -0.420 0.000 0.809 545 L CB -0.267 41.463 42.059 -0.547 0.000 0.933 545 L HN 0.387 nan 8.230 nan 0.000 0.449 546 Y N 0.548 120.683 120.300 -0.276 0.000 2.638 546 Y HA 0.621 5.174 4.550 0.004 0.000 0.367 546 Y C 0.443 175.971 175.900 -0.620 0.000 1.001 546 Y CA -0.325 57.576 58.100 -0.330 0.000 1.133 546 Y CB 0.062 38.394 38.460 -0.213 0.000 1.199 546 Y HN 0.020 nan 8.280 nan 0.000 0.642 547 K N 0.000 120.102 120.400 -0.497 0.000 2.780 547 K HA 0.000 4.322 4.320 0.004 0.000 0.191 547 K CA 0.000 55.957 56.287 -0.550 0.000 0.838 547 K CB 0.000 31.933 32.500 -0.946 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543