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 2rch_1_A DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLFTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.823 176.870 -0.079 0.000 1.165 52 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 52 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 53 P HA 0.285 nan 4.420 nan 0.000 0.271 53 P C -0.838 176.359 177.300 -0.171 0.000 1.216 53 P CA -0.334 62.704 63.100 -0.103 0.000 0.776 53 P CB 0.758 32.406 31.700 -0.087 0.000 0.881 54 I N 3.219 123.698 120.570 -0.152 0.000 2.471 54 I HA 0.206 4.369 4.170 -0.012 0.000 0.286 54 I C 1.231 177.222 176.117 -0.209 0.000 1.079 54 I CA 0.073 61.257 61.300 -0.194 0.000 1.398 54 I CB -0.259 37.675 38.000 -0.111 0.000 1.403 54 I HN 0.347 nan 8.210 nan 0.000 0.530 55 R N 4.378 124.666 120.500 -0.353 0.000 2.664 55 R HA 0.282 4.615 4.340 -0.012 0.000 0.286 55 R C 0.187 176.471 176.300 -0.026 0.000 0.967 55 R CA -0.840 55.129 56.100 -0.218 0.000 0.933 55 R CB 1.896 32.019 30.300 -0.295 0.000 1.146 55 R HN 0.622 nan 8.270 nan 0.000 0.468 56 N N 2.781 121.518 118.700 0.062 0.000 2.492 56 N HA 0.011 4.743 4.740 -0.012 0.000 0.262 56 N C -0.396 175.253 175.510 0.231 0.000 1.202 56 N CA -0.016 53.101 53.050 0.112 0.000 0.926 56 N CB 0.615 39.132 38.487 0.050 0.000 1.078 56 N HN 0.390 nan 8.380 nan 0.000 0.454 57 I N 5.417 126.114 120.570 0.212 0.000 2.505 57 I HA 0.078 4.241 4.170 -0.012 0.000 0.287 57 I C -1.544 174.538 176.117 -0.059 0.000 1.104 57 I CA -1.308 60.047 61.300 0.091 0.000 1.387 57 I CB 0.608 38.595 38.000 -0.022 0.000 1.404 57 I HN 0.438 nan 8.210 nan 0.000 0.528 58 P HA 0.416 nan 4.420 nan 0.000 0.277 58 P C 0.005 176.922 177.300 -0.638 0.000 1.271 58 P CA 0.071 62.978 63.100 -0.322 0.000 0.795 58 P CB 1.042 32.574 31.700 -0.280 0.000 1.101 59 G N 0.001 108.203 108.800 -0.997 0.000 2.662 59 G HA2 0.055 4.008 3.960 -0.012 0.000 0.686 59 G HA3 0.055 4.008 3.960 -0.012 0.000 0.686 59 G C -1.148 173.428 174.900 -0.541 0.000 1.271 59 G CA -0.289 44.177 45.100 -1.057 0.000 0.816 59 G HN 1.086 nan 8.290 nan 0.000 0.608 60 N N -2.037 116.420 118.700 -0.405 0.000 2.853 60 N HA 0.654 5.387 4.740 -0.012 0.000 0.258 60 N C 0.059 175.358 175.510 -0.351 0.000 1.444 60 N CA -1.105 51.688 53.050 -0.429 0.000 0.837 60 N CB 0.875 39.242 38.487 -0.200 0.000 1.489 60 N HN 0.500 nan 8.380 nan 0.000 0.529 61 Y N -0.172 120.123 120.300 -0.007 0.000 2.457 61 Y HA 0.403 4.946 4.550 -0.012 0.000 0.263 61 Y C 1.565 177.455 175.900 -0.016 0.000 1.164 61 Y CA 0.145 58.242 58.100 -0.005 0.000 1.274 61 Y CB 0.170 38.623 38.460 -0.011 0.000 1.097 61 Y HN 0.961 nan 8.280 nan 0.000 0.523 62 G N 1.113 109.962 108.800 0.082 0.000 2.645 62 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.246 62 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.246 62 G C -0.468 174.454 174.900 0.037 0.000 1.322 62 G CA -0.605 44.519 45.100 0.040 0.000 0.898 62 G HN 0.150 nan 8.290 nan 0.000 0.573 63 L N 1.695 122.922 121.223 0.007 0.000 2.464 63 L HA 0.337 4.669 4.340 -0.012 0.000 0.264 63 L C -1.485 175.375 176.870 -0.018 0.000 1.199 63 L CA -1.494 53.343 54.840 -0.005 0.000 0.818 63 L CB 0.513 42.562 42.059 -0.017 0.000 1.102 63 L HN 0.366 nan 8.230 nan 0.000 0.473 64 P HA 0.011 nan 4.420 nan 0.000 0.264 64 P C 0.583 177.842 177.300 -0.069 0.000 1.179 64 P CA 0.434 63.507 63.100 -0.044 0.000 0.763 64 P CB 0.369 32.047 31.700 -0.036 0.000 0.806 65 I N 0.235 120.746 120.570 -0.099 0.000 4.608 65 I HA -0.401 3.762 4.170 -0.012 0.000 0.051 65 I C 1.657 177.681 176.117 -0.154 0.000 0.619 65 I CA 1.760 62.977 61.300 -0.138 0.000 0.844 65 I CB -1.881 36.043 38.000 -0.127 0.000 0.772 65 I HN 0.260 nan 8.210 nan 0.000 0.161 66 V N 1.293 121.129 119.914 -0.130 0.000 2.548 66 V HA -0.032 4.080 4.120 -0.012 0.000 0.249 66 V C 2.237 178.236 176.094 -0.158 0.000 1.055 66 V CA 2.558 64.761 62.300 -0.161 0.000 1.065 66 V CB -0.392 31.362 31.823 -0.116 0.000 0.681 66 V HN 0.617 nan 8.190 nan 0.000 0.462 67 G N 0.548 109.291 108.800 -0.095 0.000 2.511 67 G HA2 -0.198 3.754 3.960 -0.012 0.000 0.216 67 G HA3 -0.198 3.754 3.960 -0.012 0.000 0.216 67 G C -0.166 174.689 174.900 -0.075 0.000 1.218 67 G CA 1.218 46.285 45.100 -0.055 0.000 0.788 67 G HN 0.533 nan 8.290 nan 0.000 0.560 68 P HA -0.058 nan 4.420 nan 0.000 0.216 68 P C 1.932 179.116 177.300 -0.194 0.000 1.150 68 P CA 0.781 63.814 63.100 -0.112 0.000 0.837 68 P CB -0.028 31.593 31.700 -0.132 0.000 0.786 69 I N -0.307 120.091 120.570 -0.287 0.000 2.179 69 I HA -0.204 3.958 4.170 -0.012 0.000 0.242 69 I C 2.208 177.918 176.117 -0.678 0.000 1.088 69 I CA 1.617 62.618 61.300 -0.498 0.000 1.357 69 I CB -1.507 36.124 38.000 -0.615 0.000 1.051 69 I HN -0.022 nan 8.210 nan 0.000 0.409 70 K N 1.491 121.600 120.400 -0.485 0.000 2.097 70 K HA -0.171 4.142 4.320 -0.012 0.000 0.206 70 K C 1.646 178.228 176.600 -0.030 0.000 1.049 70 K CA 1.473 57.594 56.287 -0.276 0.000 0.933 70 K CB -0.312 32.115 32.500 -0.123 0.000 0.717 70 K HN 0.209 nan 8.250 nan 0.000 0.442 71 D N -0.297 120.094 120.400 -0.015 0.000 2.178 71 D HA -0.124 4.508 4.640 -0.012 0.000 0.201 71 D C 1.937 178.238 176.300 0.001 0.000 0.980 71 D CA 0.788 54.869 54.000 0.136 0.000 0.842 71 D CB -0.018 40.885 40.800 0.173 0.000 0.948 71 D HN 0.231 nan 8.370 nan 0.000 0.472 72 R N -0.353 120.087 120.500 -0.100 0.000 2.075 72 R HA -0.120 4.213 4.340 -0.012 0.000 0.232 72 R C 2.125 178.542 176.300 0.194 0.000 1.126 72 R CA 1.007 57.044 56.100 -0.106 0.000 0.963 72 R CB -0.094 30.183 30.300 -0.038 0.000 0.858 72 R HN 0.152 nan 8.270 nan 0.000 0.435 73 W N 1.393 122.781 121.300 0.147 0.000 2.363 73 W HA -0.135 4.517 4.660 -0.014 0.000 0.296 73 W C 1.693 178.320 176.519 0.180 0.000 1.212 73 W CA 0.557 58.078 57.345 0.294 0.000 1.260 73 W CB -0.929 28.688 29.460 0.261 0.000 1.131 73 W HN 0.177 nan 8.180 nan 0.000 0.530 74 D N -1.397 119.203 120.400 0.334 0.000 2.097 74 D HA -0.201 4.432 4.640 -0.012 0.000 0.195 74 D C 1.910 178.245 176.300 0.058 0.000 0.989 74 D CA 1.359 55.507 54.000 0.246 0.000 0.827 74 D CB -0.889 40.128 40.800 0.362 0.000 0.966 74 D HN 0.178 nan 8.370 nan 0.000 0.456 75 Y N -0.020 120.026 120.300 -0.423 0.000 2.145 75 Y HA -0.206 4.337 4.550 -0.012 0.000 0.286 75 Y C 2.101 177.613 175.900 -0.647 0.000 1.145 75 Y CA 1.652 59.196 58.100 -0.927 0.000 1.148 75 Y CB -0.413 37.142 38.460 -1.510 0.000 0.981 75 Y HN -0.084 nan 8.280 nan 0.000 0.507 76 F N -2.514 117.282 119.950 -0.257 0.000 2.219 76 F HA -0.129 4.391 4.527 -0.012 0.000 0.294 76 F C 1.255 176.705 175.800 -0.584 0.000 1.086 76 F CA 0.889 58.549 58.000 -0.566 0.000 1.330 76 F CB -0.174 38.224 39.000 -1.002 0.000 1.047 76 F HN 0.040 nan 8.300 nan 0.000 0.495 77 Y N -1.423 119.008 120.300 0.218 0.000 2.678 77 Y HA 0.082 4.625 4.550 -0.013 0.000 0.274 77 Y C 1.760 177.701 175.900 0.067 0.000 1.114 77 Y CA -0.143 58.030 58.100 0.121 0.000 1.274 77 Y CB -0.594 37.909 38.460 0.072 0.000 1.438 77 Y HN -0.180 nan 8.280 nan 0.000 0.493 78 D N -0.415 120.124 120.400 0.232 0.000 2.333 78 D HA -0.000 4.632 4.640 -0.012 0.000 0.208 78 D C 1.269 177.625 176.300 0.093 0.000 0.984 78 D CA 0.879 54.971 54.000 0.152 0.000 0.873 78 D CB 0.404 41.306 40.800 0.170 0.000 0.935 78 D HN 0.492 nan 8.370 nan 0.000 0.521 79 Q N -0.553 119.288 119.800 0.068 0.000 2.527 79 Q HA 0.347 4.680 4.340 -0.012 0.000 0.252 79 Q C 0.660 176.640 176.000 -0.033 0.000 0.827 79 Q CA 0.375 56.195 55.803 0.027 0.000 0.979 79 Q CB 2.078 30.850 28.738 0.057 0.000 1.248 79 Q HN 0.137 nan 8.270 nan 0.000 0.578 80 G N 0.825 109.549 108.800 -0.126 0.000 2.712 80 G HA2 -0.134 3.818 3.960 -0.012 0.000 0.686 80 G HA3 -0.134 3.818 3.960 -0.012 0.000 0.686 80 G C 0.429 175.103 174.900 -0.376 0.000 1.321 80 G CA -0.213 44.742 45.100 -0.241 0.000 0.813 80 G HN 0.307 nan 8.290 nan 0.000 0.599 81 A N -0.005 122.469 122.820 -0.576 0.000 1.865 81 A HA -0.027 4.285 4.320 -0.012 0.000 0.217 81 A C 2.158 179.571 177.584 -0.285 0.000 1.191 81 A CA 2.513 54.129 52.037 -0.701 0.000 0.623 81 A CB -0.548 18.139 19.000 -0.522 0.000 0.826 81 A HN 1.118 nan 8.150 nan 0.000 0.444 82 E N -0.785 119.375 120.200 -0.066 0.000 2.051 82 E HA -0.266 4.077 4.350 -0.012 0.000 0.192 82 E C 2.027 178.674 176.600 0.080 0.000 0.991 82 E CA 1.568 58.026 56.400 0.098 0.000 0.799 82 E CB -0.101 29.709 29.700 0.184 0.000 0.748 82 E HN 0.593 nan 8.360 nan 0.000 0.449 83 E N -0.059 120.155 120.200 0.023 0.000 2.152 83 E HA -0.151 4.192 4.350 -0.012 0.000 0.192 83 E C 1.684 178.273 176.600 -0.018 0.000 0.983 83 E CA 0.701 57.111 56.400 0.016 0.000 0.818 83 E CB -0.481 29.223 29.700 0.007 0.000 0.758 83 E HN 0.333 nan 8.360 nan 0.000 0.467 84 F N -0.000 119.804 119.950 -0.243 0.000 2.065 84 F HA -0.241 4.278 4.527 -0.012 0.000 0.298 84 F C 1.549 177.177 175.800 -0.287 0.000 1.112 84 F CA 1.813 59.606 58.000 -0.346 0.000 1.212 84 F CB -0.423 38.227 39.000 -0.583 0.000 0.975 84 F HN 0.066 nan 8.300 nan 0.000 0.476 85 F N 0.708 120.683 119.950 0.042 0.000 2.128 85 F HA -0.047 4.472 4.527 -0.013 0.000 0.295 85 F C 2.373 178.209 175.800 0.061 0.000 1.100 85 F CA 1.460 59.499 58.000 0.066 0.000 1.260 85 F CB -1.029 38.019 39.000 0.081 0.000 1.009 85 F HN -0.147 nan 8.300 nan 0.000 0.476 86 K N 0.289 120.808 120.400 0.198 0.000 2.057 86 K HA -0.134 4.179 4.320 -0.012 0.000 0.206 86 K C 2.284 178.886 176.600 0.003 0.000 1.050 86 K CA 1.643 58.002 56.287 0.120 0.000 0.935 86 K CB -0.455 32.106 32.500 0.102 0.000 0.715 86 K HN 0.311 nan 8.250 nan 0.000 0.439 87 S N 1.181 116.835 115.700 -0.077 0.000 2.382 87 S HA -0.156 4.307 4.470 -0.012 0.000 0.228 87 S C 1.982 176.404 174.600 -0.297 0.000 1.027 87 S CA 0.931 59.035 58.200 -0.161 0.000 0.991 87 S CB -0.228 62.867 63.200 -0.174 0.000 0.823 87 S HN 0.248 nan 8.310 nan 0.000 0.469 88 R N 0.584 120.846 120.500 -0.397 0.000 2.119 88 R HA 0.307 4.639 4.340 -0.012 0.000 0.222 88 R C 2.290 178.235 176.300 -0.591 0.000 1.088 88 R CA 1.145 56.788 56.100 -0.763 0.000 0.984 88 R CB -0.487 29.217 30.300 -0.994 0.000 0.884 88 R HN 0.429 nan 8.270 nan 0.000 0.447 89 I N 0.730 121.242 120.570 -0.096 0.000 2.208 89 I HA -0.327 3.836 4.170 -0.012 0.000 0.245 89 I C 2.330 178.447 176.117 0.001 0.000 1.097 89 I CA 1.511 62.891 61.300 0.133 0.000 1.363 89 I CB -0.198 37.934 38.000 0.219 0.000 1.051 89 I HN 0.165 nan 8.210 nan 0.000 0.413 90 R N 0.589 121.047 120.500 -0.071 0.000 2.062 90 R HA -0.193 4.140 4.340 -0.012 0.000 0.231 90 R C 2.361 178.575 176.300 -0.143 0.000 1.136 90 R CA 1.350 57.404 56.100 -0.078 0.000 0.948 90 R CB -0.441 29.815 30.300 -0.074 0.000 0.845 90 R HN 0.299 nan 8.270 nan 0.000 0.430 91 K N 0.258 120.477 120.400 -0.302 0.000 2.063 91 K HA -0.177 4.135 4.320 -0.012 0.000 0.208 91 K C 1.432 177.872 176.600 -0.268 0.000 1.048 91 K CA 1.576 57.638 56.287 -0.376 0.000 0.928 91 K CB -0.013 32.096 32.500 -0.652 0.000 0.713 91 K HN 0.159 nan 8.250 nan 0.000 0.442 92 Y N 0.168 120.383 120.300 -0.142 0.000 2.482 92 Y HA 0.112 4.654 4.550 -0.013 0.000 0.270 92 Y C 0.515 176.411 175.900 -0.006 0.000 1.152 92 Y CA -0.088 57.956 58.100 -0.094 0.000 1.292 92 Y CB -0.417 37.952 38.460 -0.152 0.000 1.070 92 Y HN 0.209 nan 8.280 nan 0.000 0.528 93 N N 0.684 119.455 118.700 0.118 0.000 2.725 93 N HA -0.222 4.511 4.740 -0.012 0.000 0.251 93 N C -0.797 174.819 175.510 0.178 0.000 1.031 93 N CA 0.937 54.057 53.050 0.117 0.000 0.720 93 N CB -1.041 37.501 38.487 0.091 0.000 0.930 93 N HN 0.218 nan 8.380 nan 0.000 0.543 94 S N -1.831 114.005 115.700 0.227 0.000 2.535 94 S HA 0.495 4.958 4.470 -0.012 0.000 0.272 94 S C 0.717 175.491 174.600 0.290 0.000 1.149 94 S CA 0.071 58.430 58.200 0.265 0.000 0.888 94 S CB 0.805 64.167 63.200 0.271 0.000 1.110 94 S HN 0.395 nan 8.310 nan 0.000 0.463 95 T N 0.411 115.082 114.554 0.196 0.000 3.144 95 T HA 0.354 4.697 4.350 -0.012 0.000 0.249 95 T C 0.095 174.748 174.700 -0.078 0.000 1.089 95 T CA -0.038 62.136 62.100 0.123 0.000 0.989 95 T CB -0.184 68.761 68.868 0.127 0.000 0.992 95 T HN 0.348 nan 8.240 nan 0.000 0.540 96 V N 2.671 122.469 119.914 -0.194 0.000 2.483 96 V HA 0.684 4.796 4.120 -0.012 0.000 0.297 96 V C -1.105 174.755 176.094 -0.390 0.000 1.027 96 V CA -1.174 60.822 62.300 -0.507 0.000 0.855 96 V CB 0.932 32.152 31.823 -1.005 0.000 0.995 96 V HN 0.609 nan 8.190 nan 0.000 0.424 97 Y N 2.361 122.515 120.300 -0.244 0.000 2.656 97 Y HA 0.731 5.273 4.550 -0.013 0.000 0.334 97 Y C -0.669 175.133 175.900 -0.163 0.000 1.179 97 Y CA -1.754 56.204 58.100 -0.237 0.000 1.050 97 Y CB 1.188 39.556 38.460 -0.154 0.000 1.308 97 Y HN 0.435 nan 8.280 nan 0.000 0.456 98 R N 1.491 121.988 120.500 -0.005 0.000 2.390 98 R HA 0.714 5.047 4.340 -0.012 0.000 0.291 98 R C -1.288 175.050 176.300 0.062 0.000 1.070 98 R CA -0.905 55.148 56.100 -0.078 0.000 1.014 98 R CB 1.767 31.766 30.300 -0.500 0.000 1.007 98 R HN 0.654 nan 8.270 nan 0.000 0.466 99 V N 2.659 122.739 119.914 0.278 0.000 3.120 99 V HA 0.227 4.339 4.120 -0.012 0.000 0.303 99 V C -1.287 175.088 176.094 0.467 0.000 1.238 99 V CA -0.946 61.571 62.300 0.361 0.000 1.008 99 V CB 2.776 34.881 31.823 0.471 0.000 1.064 99 V HN 0.841 nan 8.190 nan 0.000 0.434 100 N N 5.054 123.984 118.700 0.384 0.000 2.514 100 N HA 0.532 5.265 4.740 -0.012 0.000 0.277 100 N C -0.628 174.921 175.510 0.065 0.000 1.126 100 N CA -0.366 52.797 53.050 0.188 0.000 0.978 100 N CB 0.683 39.237 38.487 0.113 0.000 1.106 100 N HN 0.495 nan 8.380 nan 0.000 0.461 101 M N 2.116 121.671 119.600 -0.075 0.000 2.578 101 M HA 0.479 4.952 4.480 -0.012 0.000 0.321 101 M C -2.321 173.790 176.300 -0.316 0.000 1.182 101 M CA -2.586 52.552 55.300 -0.270 0.000 0.965 101 M CB 1.082 33.536 32.600 -0.242 0.000 1.694 101 M HN 0.269 nan 8.290 nan 0.000 0.461 102 P HA 0.197 nan 4.420 nan 0.000 0.272 102 P C -2.012 175.164 177.300 -0.207 0.000 1.240 102 P CA -0.659 62.217 63.100 -0.373 0.000 0.791 102 P CB -0.024 31.355 31.700 -0.536 0.000 0.978 103 P HA 0.030 nan 4.420 nan 0.000 0.239 103 P C 0.886 178.090 177.300 -0.161 0.000 1.188 103 P CA 0.850 63.845 63.100 -0.173 0.000 0.794 103 P CB -0.048 31.491 31.700 -0.269 0.000 0.937 104 G N 1.143 109.849 108.800 -0.156 0.000 2.614 104 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.303 104 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.303 104 G C 0.765 175.547 174.900 -0.197 0.000 1.270 104 G CA 1.299 46.299 45.100 -0.166 0.000 0.988 104 G HN 0.634 nan 8.290 nan 0.000 0.551 105 A N -2.857 119.797 122.820 -0.275 0.000 5.479 105 A HA -0.086 4.227 4.320 -0.012 0.000 0.301 105 A C 1.057 178.333 177.584 -0.513 0.000 1.961 105 A CA 2.970 54.737 52.037 -0.450 0.000 0.716 105 A CB -1.325 17.470 19.000 -0.340 0.000 1.266 105 A HN 1.945 nan 8.150 nan 0.000 0.372 106 F N 0.089 119.871 119.950 -0.280 0.000 2.641 106 F HA 0.427 4.951 4.527 -0.006 0.000 0.302 106 F C 1.671 177.389 175.800 -0.137 0.000 1.098 106 F CA 0.591 58.445 58.000 -0.244 0.000 1.318 106 F CB 0.105 38.836 39.000 -0.448 0.000 1.035 106 F HN 0.343 nan 8.300 nan 0.000 0.551 107 I N -0.731 119.833 120.570 -0.011 0.000 2.729 107 I HA 0.182 4.344 4.170 -0.012 0.000 0.256 107 I C 1.181 177.305 176.117 0.011 0.000 1.115 107 I CA 0.170 61.458 61.300 -0.020 0.000 1.446 107 I CB -0.032 37.861 38.000 -0.179 0.000 1.176 107 I HN -0.042 nan 8.210 nan 0.000 0.446 108 A N 0.635 123.438 122.820 -0.029 0.000 2.330 108 A HA 0.266 4.579 4.320 -0.012 0.000 0.327 108 A C 0.917 178.487 177.584 -0.024 0.000 1.155 108 A CA -0.448 51.594 52.037 0.008 0.000 0.803 108 A CB 1.111 20.106 19.000 -0.009 0.000 1.208 108 A HN 0.290 nan 8.150 nan 0.000 0.477 109 E N 1.474 121.669 120.200 -0.008 0.000 2.106 109 E HA -0.147 4.196 4.350 -0.012 0.000 0.192 109 E C -0.133 176.433 176.600 -0.057 0.000 0.984 109 E CA 0.854 57.239 56.400 -0.024 0.000 0.806 109 E CB 0.095 29.788 29.700 -0.011 0.000 0.750 109 E HN 0.610 nan 8.360 nan 0.000 0.458 110 N N -0.451 118.211 118.700 -0.064 0.000 2.558 110 N HA 0.129 4.862 4.740 -0.012 0.000 0.285 110 N C -2.389 173.056 175.510 -0.107 0.000 1.112 110 N CA -1.610 51.382 53.050 -0.097 0.000 0.857 110 N CB 1.945 40.378 38.487 -0.089 0.000 1.376 110 N HN -0.114 nan 8.380 nan 0.000 0.526 111 P HA 0.040 nan 4.420 nan 0.000 0.249 111 P C -0.476 176.740 177.300 -0.141 0.000 1.229 111 P CA 0.393 63.418 63.100 -0.124 0.000 0.788 111 P CB 0.525 32.145 31.700 -0.133 0.000 1.072 112 Q N 0.990 120.630 119.800 -0.267 0.000 2.295 112 Q HA 0.363 4.696 4.340 -0.012 0.000 0.259 112 Q C 0.187 176.112 176.000 -0.125 0.000 0.976 112 Q CA -0.321 55.198 55.803 -0.473 0.000 0.923 112 Q CB 1.616 29.727 28.738 -1.045 0.000 1.185 112 Q HN 0.039 nan 8.270 nan 0.000 0.410 113 V N -0.493 119.488 119.914 0.112 0.000 3.141 113 V HA 0.671 4.784 4.120 -0.012 0.000 0.312 113 V C -0.605 175.622 176.094 0.222 0.000 1.157 113 V CA -0.997 61.400 62.300 0.162 0.000 1.041 113 V CB 2.105 34.020 31.823 0.154 0.000 1.071 113 V HN 0.407 nan 8.190 nan 0.000 0.441 114 V N 2.448 122.434 119.914 0.120 0.000 2.350 114 V HA 0.765 4.878 4.120 -0.012 0.000 0.276 114 V C 0.747 176.824 176.094 -0.029 0.000 1.028 114 V CA 0.197 62.514 62.300 0.028 0.000 0.860 114 V CB 0.898 32.710 31.823 -0.018 0.000 0.990 114 V HN 1.345 nan 8.190 nan 0.000 0.453 115 A N 6.715 129.473 122.820 -0.103 0.000 2.331 115 A HA 0.811 5.123 4.320 -0.012 0.000 0.283 115 A C -0.531 176.864 177.584 -0.314 0.000 1.142 115 A CA -0.384 51.565 52.037 -0.146 0.000 0.812 115 A CB 0.342 19.203 19.000 -0.232 0.000 1.074 115 A HN 0.821 nan 8.150 nan 0.000 0.497 116 L N 3.298 124.348 121.223 -0.288 0.000 2.316 116 L HA 0.390 4.723 4.340 -0.012 0.000 0.280 116 L C -0.544 176.243 176.870 -0.138 0.000 1.006 116 L CA -0.033 54.660 54.840 -0.245 0.000 0.836 116 L CB 1.099 42.994 42.059 -0.272 0.000 1.221 116 L HN 0.682 nan 8.230 nan 0.000 0.418 117 L N 2.943 124.106 121.223 -0.099 0.000 3.255 117 L HA 0.324 4.657 4.340 -0.012 0.000 0.293 117 L C -0.780 176.121 176.870 0.051 0.000 1.302 117 L CA -0.264 54.564 54.840 -0.020 0.000 0.977 117 L CB 0.126 42.162 42.059 -0.039 0.000 1.390 117 L HN 0.649 nan 8.230 nan 0.000 0.588 118 D N -2.756 117.680 120.400 0.061 0.000 2.583 118 D HA 0.386 5.019 4.640 -0.012 0.000 0.248 118 D C 0.808 177.148 176.300 0.066 0.000 1.209 118 D CA -0.533 53.526 54.000 0.097 0.000 0.848 118 D CB 1.331 42.221 40.800 0.151 0.000 1.431 118 D HN -0.092 nan 8.370 nan 0.000 0.436 119 G N -0.599 108.255 108.800 0.090 0.000 2.920 119 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.208 119 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.208 119 G C 1.009 175.929 174.900 0.034 0.000 1.159 119 G CA 0.262 45.400 45.100 0.063 0.000 0.784 119 G HN 0.450 nan 8.290 nan 0.000 0.535 120 K N 0.829 121.155 120.400 -0.122 0.000 2.128 120 K HA -0.014 4.298 4.320 -0.012 0.000 0.202 120 K C 2.740 179.282 176.600 -0.097 0.000 1.050 120 K CA 1.223 57.410 56.287 -0.167 0.000 0.966 120 K CB 0.033 32.263 32.500 -0.450 0.000 0.759 120 K HN 0.317 nan 8.250 nan 0.000 0.454 121 S N 0.006 115.649 115.700 -0.096 0.000 2.395 121 S HA -0.106 4.357 4.470 -0.012 0.000 0.225 121 S C 1.905 176.454 174.600 -0.085 0.000 1.027 121 S CA 0.335 58.493 58.200 -0.070 0.000 0.965 121 S CB -0.692 62.471 63.200 -0.062 0.000 0.812 121 S HN 0.357 nan 8.310 nan 0.000 0.482 122 F N 4.018 123.839 119.950 -0.216 0.000 2.087 122 F HA -0.017 4.502 4.527 -0.013 0.000 0.299 122 F C -1.165 174.334 175.800 -0.501 0.000 1.100 122 F CA 1.481 59.295 58.000 -0.310 0.000 1.226 122 F CB -1.131 37.721 39.000 -0.248 0.000 0.983 122 F HN 0.238 nan 8.300 nan 0.000 0.479 123 P HA -0.133 nan 4.420 nan 0.000 0.229 123 P C 1.686 178.688 177.300 -0.496 0.000 1.150 123 P CA 1.058 63.805 63.100 -0.588 0.000 0.765 123 P CB -0.175 31.487 31.700 -0.064 0.000 0.783 124 V N -0.604 119.112 119.914 -0.331 0.000 2.469 124 V HA -0.238 3.875 4.120 -0.012 0.000 0.251 124 V C 2.200 178.122 176.094 -0.286 0.000 1.064 124 V CA 1.544 63.703 62.300 -0.234 0.000 1.066 124 V CB -1.222 30.497 31.823 -0.174 0.000 0.667 124 V HN 0.175 nan 8.190 nan 0.000 0.461 125 L N -1.167 119.750 121.223 -0.510 0.000 2.456 125 L HA -0.089 4.243 4.340 -0.012 0.000 0.224 125 L C 2.064 178.843 176.870 -0.152 0.000 1.148 125 L CA 1.026 55.606 54.840 -0.432 0.000 0.825 125 L CB -0.443 41.180 42.059 -0.727 0.000 0.937 125 L HN 0.309 nan 8.230 nan 0.000 0.450 126 F N -1.571 118.347 119.950 -0.053 0.000 2.698 126 F HA 0.101 4.621 4.527 -0.013 0.000 0.295 126 F C 1.137 176.928 175.800 -0.015 0.000 1.124 126 F CA -0.749 57.243 58.000 -0.014 0.000 1.426 126 F CB -0.457 38.550 39.000 0.012 0.000 1.120 126 F HN -0.078 nan 8.300 nan 0.000 0.583 127 D N 0.974 121.443 120.400 0.115 0.000 2.374 127 D HA 0.089 4.721 4.640 -0.012 0.000 0.240 127 D C 1.147 177.469 176.300 0.037 0.000 1.229 127 D CA 0.257 54.298 54.000 0.068 0.000 0.895 127 D CB 1.271 42.087 40.800 0.027 0.000 1.046 127 D HN -0.062 nan 8.370 nan 0.000 0.498 128 V N 3.614 123.552 119.914 0.039 0.000 3.141 128 V HA -0.118 3.994 4.120 -0.012 0.000 0.265 128 V C 1.264 177.359 176.094 0.003 0.000 1.126 128 V CA 1.096 63.404 62.300 0.014 0.000 1.141 128 V CB -0.077 31.748 31.823 0.005 0.000 0.743 128 V HN 0.476 nan 8.190 nan 0.000 0.492 129 D N -0.462 119.943 120.400 0.008 0.000 2.347 129 D HA -0.011 4.621 4.640 -0.012 0.000 0.213 129 D C 2.037 178.336 176.300 -0.001 0.000 0.985 129 D CA 0.701 54.703 54.000 0.003 0.000 0.879 129 D CB 0.263 41.067 40.800 0.007 0.000 0.919 129 D HN 0.429 nan 8.370 nan 0.000 0.526 130 K N -0.152 120.246 120.400 -0.003 0.000 2.329 130 K HA 0.119 4.431 4.320 -0.012 0.000 0.198 130 K C 0.643 177.234 176.600 -0.015 0.000 1.085 130 K CA 0.217 56.497 56.287 -0.011 0.000 0.961 130 K CB 1.500 33.989 32.500 -0.019 0.000 0.971 130 K HN -0.013 nan 8.250 nan 0.000 0.502 131 V N -0.354 119.552 119.914 -0.014 0.000 2.680 131 V HA 0.417 4.530 4.120 -0.012 0.000 0.309 131 V C -0.736 175.356 176.094 -0.005 0.000 1.052 131 V CA -1.051 61.242 62.300 -0.013 0.000 0.908 131 V CB 1.983 33.792 31.823 -0.025 0.000 1.001 131 V HN 0.086 nan 8.190 nan 0.000 0.431 132 E N 2.558 122.758 120.200 -0.000 0.000 2.301 132 E HA 0.391 4.733 4.350 -0.012 0.000 0.275 132 E C -0.563 176.044 176.600 0.011 0.000 1.030 132 E CA -0.740 55.659 56.400 -0.002 0.000 0.852 132 E CB 1.044 30.743 29.700 -0.001 0.000 1.060 132 E HN 0.679 nan 8.360 nan 0.000 0.401 133 K N 4.100 124.501 120.400 0.003 0.000 3.205 133 K HA 0.175 4.488 4.320 -0.012 0.000 0.202 133 K C -0.756 175.858 176.600 0.023 0.000 1.160 133 K CA -0.232 56.070 56.287 0.024 0.000 0.995 133 K CB 0.554 33.065 32.500 0.019 0.000 1.041 133 K HN 0.312 nan 8.250 nan 0.000 0.507 134 K N 1.681 122.097 120.400 0.026 0.000 2.265 134 K HA 0.093 4.406 4.320 -0.012 0.000 0.267 134 K C -0.719 175.916 176.600 0.058 0.000 0.994 134 K CA -0.106 56.200 56.287 0.032 0.000 0.860 134 K CB 0.634 33.140 32.500 0.010 0.000 1.099 134 K HN 0.155 nan 8.250 nan 0.000 0.448 135 D N 3.069 123.539 120.400 0.117 0.000 2.870 135 D HA -0.156 4.477 4.640 -0.012 0.000 0.228 135 D C 0.063 176.442 176.300 0.131 0.000 1.147 135 D CA 1.241 55.331 54.000 0.149 0.000 0.757 135 D CB -0.935 39.873 40.800 0.013 0.000 1.091 135 D HN 0.493 nan 8.370 nan 0.000 0.429 136 L N -4.436 116.874 121.223 0.145 0.000 3.333 136 L HA 0.391 4.724 4.340 -0.012 0.000 0.299 136 L C 1.360 178.275 176.870 0.076 0.000 1.256 136 L CA -0.547 54.312 54.840 0.031 0.000 1.037 136 L CB -0.704 41.361 42.059 0.011 0.000 1.423 136 L HN -0.110 nan 8.230 nan 0.000 0.605 137 F N 2.529 122.446 119.950 -0.055 0.000 2.115 137 F HA -0.234 4.285 4.527 -0.013 0.000 0.300 137 F C 2.116 177.895 175.800 -0.035 0.000 1.092 137 F CA 2.465 60.382 58.000 -0.138 0.000 1.245 137 F CB -0.206 38.431 39.000 -0.605 0.000 0.995 137 F HN 0.392 nan 8.300 nan 0.000 0.481 138 T N -2.337 112.153 114.554 -0.106 0.000 3.105 138 T HA 0.585 4.928 4.350 -0.012 0.000 0.253 138 T C 0.977 175.481 174.700 -0.326 0.000 1.047 138 T CA 0.349 62.307 62.100 -0.236 0.000 0.944 138 T CB -0.179 68.494 68.868 -0.325 0.000 1.016 138 T HN 0.758 nan 8.240 nan 0.000 0.544 139 G N 2.006 110.480 108.800 -0.543 0.000 2.594 139 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.217 139 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.217 139 G C 0.785 175.253 174.900 -0.720 0.000 1.163 139 G CA 0.421 44.758 45.100 -1.271 0.000 1.074 139 G HN 0.880 nan 8.290 nan 0.000 0.589 140 T N -0.833 113.459 114.554 -0.437 0.000 3.129 140 T HA 0.487 4.829 4.350 -0.012 0.000 0.251 140 T C 0.568 175.273 174.700 0.008 0.000 1.117 140 T CA 1.590 63.600 62.100 -0.151 0.000 1.034 140 T CB -0.442 68.389 68.868 -0.063 0.000 0.968 140 T HN 1.687 nan 8.240 nan 0.000 0.526 141 Y N -0.777 119.443 120.300 -0.134 0.000 2.609 141 Y HA 0.777 5.319 4.550 -0.013 0.000 0.342 141 Y C -0.912 174.966 175.900 -0.036 0.000 1.058 141 Y CA -2.211 55.847 58.100 -0.071 0.000 1.055 141 Y CB 1.770 40.196 38.460 -0.058 0.000 1.292 141 Y HN 0.021 nan 8.280 nan 0.000 0.476 142 M N 3.691 123.144 119.600 -0.245 0.000 2.326 142 M HA 0.573 5.046 4.480 -0.012 0.000 0.306 142 M C -2.942 173.267 176.300 -0.152 0.000 1.054 142 M CA -1.997 53.100 55.300 -0.338 0.000 0.922 142 M CB 2.159 34.603 32.600 -0.259 0.000 1.632 142 M HN 0.569 nan 8.290 nan 0.000 0.436 143 P HA 0.045 nan 4.420 nan 0.000 0.267 143 P C -0.865 176.422 177.300 -0.021 0.000 1.200 143 P CA -0.015 63.131 63.100 0.077 0.000 0.772 143 P CB 0.665 32.442 31.700 0.127 0.000 0.855 144 S N 1.125 116.858 115.700 0.054 0.000 2.573 144 S HA -0.024 4.439 4.470 -0.012 0.000 0.297 144 S C 1.527 176.103 174.600 -0.039 0.000 1.280 144 S CA 0.469 58.673 58.200 0.008 0.000 1.061 144 S CB -0.250 62.983 63.200 0.055 0.000 0.812 144 S HN 0.638 nan 8.310 nan 0.000 0.500 145 T N 1.897 116.394 114.554 -0.095 0.000 3.051 145 T HA -0.027 4.315 4.350 -0.012 0.000 0.269 145 T C 1.246 175.889 174.700 -0.095 0.000 1.127 145 T CA 1.144 63.175 62.100 -0.114 0.000 1.107 145 T CB -0.395 68.382 68.868 -0.151 0.000 0.898 145 T HN 0.799 nan 8.240 nan 0.000 0.517 146 E N 1.019 121.180 120.200 -0.066 0.000 2.219 146 E HA -0.061 4.281 4.350 -0.012 0.000 0.198 146 E C 1.771 178.327 176.600 -0.074 0.000 0.998 146 E CA 0.923 57.282 56.400 -0.067 0.000 0.818 146 E CB -0.384 29.302 29.700 -0.023 0.000 0.741 146 E HN 0.563 nan 8.360 nan 0.000 0.477 147 L N 0.227 121.456 121.223 0.012 0.000 2.478 147 L HA -0.023 4.309 4.340 -0.012 0.000 0.223 147 L C 1.367 178.275 176.870 0.064 0.000 1.140 147 L CA 0.864 55.782 54.840 0.130 0.000 0.842 147 L CB 0.079 42.312 42.059 0.289 0.000 0.953 147 L HN 0.112 nan 8.230 nan 0.000 0.452 148 T N -4.197 110.331 114.554 -0.043 0.000 3.584 148 T HA 0.423 4.766 4.350 -0.012 0.000 0.259 148 T C 0.971 175.543 174.700 -0.213 0.000 1.009 148 T CA 0.030 62.146 62.100 0.026 0.000 1.103 148 T CB 0.648 69.662 68.868 0.242 0.000 1.099 148 T HN 0.257 nan 8.240 nan 0.000 0.539 149 G N 0.583 109.140 108.800 -0.406 0.000 2.187 149 G HA2 0.052 4.004 3.960 -0.012 0.000 0.261 149 G HA3 0.052 4.004 3.960 -0.012 0.000 0.261 149 G C 1.231 175.929 174.900 -0.337 0.000 1.000 149 G CA 0.570 45.368 45.100 -0.502 0.000 0.718 149 G HN 2.046 nan 8.290 nan 0.000 0.519 150 G N -2.642 105.996 108.800 -0.270 0.000 2.179 150 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.260 150 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.260 150 G C 0.305 174.966 174.900 -0.398 0.000 0.977 150 G CA 0.806 45.718 45.100 -0.313 0.000 0.641 150 G HN 1.267 nan 8.290 nan 0.000 0.533 151 Y N 0.348 120.518 120.300 -0.216 0.000 2.352 151 Y HA 0.627 5.170 4.550 -0.012 0.000 0.326 151 Y C 1.308 177.118 175.900 -0.149 0.000 1.166 151 Y CA -0.840 57.169 58.100 -0.151 0.000 1.182 151 Y CB 0.851 39.236 38.460 -0.125 0.000 1.216 151 Y HN 0.019 nan 8.280 nan 0.000 0.474 152 R N 2.730 123.244 120.500 0.023 0.000 2.248 152 R HA 0.199 4.532 4.340 -0.012 0.000 0.337 152 R C -0.671 175.637 176.300 0.014 0.000 1.085 152 R CA -0.441 55.632 56.100 -0.046 0.000 0.934 152 R CB 0.023 30.291 30.300 -0.053 0.000 1.034 152 R HN 0.430 nan 8.270 nan 0.000 0.465 153 I N 3.038 123.595 120.570 -0.022 0.000 2.938 153 I HA -0.142 4.021 4.170 -0.012 0.000 0.285 153 I C 1.723 177.734 176.117 -0.176 0.000 1.182 153 I CA -0.254 60.957 61.300 -0.148 0.000 1.388 153 I CB 0.468 38.179 38.000 -0.482 0.000 1.390 153 I HN 0.554 nan 8.210 nan 0.000 0.600 154 L N 4.027 125.110 121.223 -0.233 0.000 2.021 154 L HA -0.250 4.083 4.340 -0.012 0.000 0.215 154 L C 2.315 179.018 176.870 -0.278 0.000 1.074 154 L CA 1.970 56.686 54.840 -0.206 0.000 0.760 154 L CB -0.726 41.200 42.059 -0.222 0.000 0.889 154 L HN 0.725 nan 8.230 nan 0.000 0.433 155 S N -1.574 113.773 115.700 -0.588 0.000 2.440 155 S HA -0.175 4.288 4.470 -0.012 0.000 0.238 155 S C 1.475 175.599 174.600 -0.793 0.000 1.010 155 S CA 1.402 59.047 58.200 -0.924 0.000 0.972 155 S CB -0.495 61.545 63.200 -1.934 0.000 0.774 155 S HN 0.632 nan 8.310 nan 0.000 0.501 156 Y N 0.773 120.855 120.300 -0.365 0.000 2.466 156 Y HA 0.351 4.894 4.550 -0.011 0.000 0.272 156 Y C 0.528 176.371 175.900 -0.095 0.000 1.169 156 Y CA -0.213 57.782 58.100 -0.176 0.000 1.285 156 Y CB -0.116 38.238 38.460 -0.177 0.000 1.078 156 Y HN 0.104 nan 8.280 nan 0.000 0.523 157 L N 0.862 122.108 121.223 0.038 0.000 2.292 157 L HA 0.229 4.561 4.340 -0.012 0.000 0.284 157 L C -0.193 176.667 176.870 -0.017 0.000 1.065 157 L CA -0.585 54.284 54.840 0.048 0.000 0.806 157 L CB 0.876 42.991 42.059 0.093 0.000 1.175 157 L HN 0.036 nan 8.230 nan 0.000 0.431 158 D N 3.755 124.119 120.400 -0.060 0.000 2.341 158 D HA 0.134 4.767 4.640 -0.012 0.000 0.245 158 D C -1.702 174.415 176.300 -0.305 0.000 1.106 158 D CA -1.305 52.607 54.000 -0.147 0.000 0.905 158 D CB 1.445 42.200 40.800 -0.076 0.000 1.202 158 D HN 0.240 nan 8.370 nan 0.000 0.426 159 P HA -0.119 nan 4.420 nan 0.000 0.226 159 P C 0.801 178.005 177.300 -0.161 0.000 1.146 159 P CA 0.846 63.618 63.100 -0.547 0.000 0.773 159 P CB 0.013 31.486 31.700 -0.379 0.000 0.772 160 S N -1.702 113.935 115.700 -0.105 0.000 2.515 160 S HA -0.060 4.403 4.470 -0.012 0.000 0.231 160 S C 0.686 175.278 174.600 -0.013 0.000 0.987 160 S CA 0.279 58.455 58.200 -0.040 0.000 0.936 160 S CB -0.801 62.379 63.200 -0.033 0.000 0.766 160 S HN 0.229 nan 8.310 nan 0.000 0.528 161 E N 2.443 122.637 120.200 -0.009 0.000 2.194 161 E HA 0.201 4.544 4.350 -0.012 0.000 0.284 161 E C -1.940 174.693 176.600 0.055 0.000 1.035 161 E CA -2.355 54.059 56.400 0.023 0.000 0.836 161 E CB 0.958 30.675 29.700 0.029 0.000 1.070 161 E HN 0.172 nan 8.360 nan 0.000 0.401 162 P HA -0.201 nan 4.420 nan 0.000 0.216 162 P C 0.802 178.125 177.300 0.038 0.000 1.150 162 P CA 1.326 64.448 63.100 0.038 0.000 0.843 162 P CB 0.242 31.956 31.700 0.022 0.000 0.787 163 K N -1.634 118.787 120.400 0.034 0.000 2.283 163 K HA -0.178 4.135 4.320 -0.012 0.000 0.202 163 K C 2.219 178.819 176.600 -0.000 0.000 1.048 163 K CA 0.653 56.947 56.287 0.012 0.000 0.948 163 K CB -0.536 31.972 32.500 0.014 0.000 0.742 163 K HN 0.336 nan 8.250 nan 0.000 0.458 164 H N 1.544 120.587 119.070 -0.045 0.000 2.290 164 H HA -0.186 4.362 4.556 -0.013 0.000 0.298 164 H C 1.952 177.236 175.328 -0.074 0.000 1.087 164 H CA 2.008 58.018 56.048 -0.063 0.000 1.291 164 H CB 0.269 30.003 29.762 -0.047 0.000 1.369 164 H HN 0.322 nan 8.280 nan 0.000 0.492 165 E N 0.553 120.752 120.200 -0.002 0.000 2.051 165 E HA -0.166 4.177 4.350 -0.012 0.000 0.192 165 E C 2.343 178.872 176.600 -0.119 0.000 0.991 165 E CA 1.155 57.525 56.400 -0.051 0.000 0.799 165 E CB 0.098 29.822 29.700 0.040 0.000 0.748 165 E HN 0.455 nan 8.360 nan 0.000 0.449 166 K N 0.151 120.500 120.400 -0.085 0.000 2.026 166 K HA -0.141 4.171 4.320 -0.012 0.000 0.208 166 K C 2.338 178.852 176.600 -0.142 0.000 1.048 166 K CA 1.437 57.670 56.287 -0.090 0.000 0.929 166 K CB -0.186 32.278 32.500 -0.061 0.000 0.713 166 K HN 0.213 nan 8.250 nan 0.000 0.439 167 L N 0.952 122.069 121.223 -0.175 0.000 2.141 167 L HA -0.144 4.189 4.340 -0.012 0.000 0.209 167 L C 2.565 179.254 176.870 -0.301 0.000 1.094 167 L CA 1.095 55.813 54.840 -0.202 0.000 0.763 167 L CB -0.233 41.716 42.059 -0.183 0.000 0.908 167 L HN 0.149 nan 8.230 nan 0.000 0.437 168 K N 0.437 120.572 120.400 -0.441 0.000 2.103 168 K HA -0.134 4.178 4.320 -0.012 0.000 0.204 168 K C 1.785 177.928 176.600 -0.760 0.000 1.052 168 K CA 1.339 57.224 56.287 -0.671 0.000 0.945 168 K CB 0.013 32.031 32.500 -0.803 0.000 0.722 168 K HN 0.341 nan 8.250 nan 0.000 0.443 169 N N 0.477 118.937 118.700 -0.399 0.000 2.149 169 N HA -0.186 4.547 4.740 -0.012 0.000 0.188 169 N C 1.672 177.150 175.510 -0.054 0.000 1.019 169 N CA 0.809 53.782 53.050 -0.128 0.000 0.857 169 N CB -0.041 38.438 38.487 -0.014 0.000 0.997 169 N HN 0.064 nan 8.380 nan 0.000 0.426 170 L N 1.250 122.406 121.223 -0.112 0.000 2.017 170 L HA -0.099 4.233 4.340 -0.012 0.000 0.208 170 L C 1.742 178.608 176.870 -0.007 0.000 1.073 170 L CA 1.476 56.290 54.840 -0.043 0.000 0.745 170 L CB -0.433 41.577 42.059 -0.083 0.000 0.894 170 L HN 0.213 nan 8.230 nan 0.000 0.432 171 L N -1.847 119.292 121.223 -0.141 0.000 2.093 171 L HA -0.188 4.145 4.340 -0.012 0.000 0.208 171 L C 2.476 179.329 176.870 -0.029 0.000 1.085 171 L CA 0.835 55.586 54.840 -0.149 0.000 0.755 171 L CB -0.692 41.233 42.059 -0.222 0.000 0.904 171 L HN 0.210 nan 8.230 nan 0.000 0.435 172 F N -0.332 119.607 119.950 -0.018 0.000 2.161 172 F HA -0.249 4.271 4.527 -0.012 0.000 0.300 172 F C 2.397 178.199 175.800 0.003 0.000 1.089 172 F CA 0.978 58.975 58.000 -0.005 0.000 1.282 172 F CB -1.160 37.852 39.000 0.020 0.000 1.010 172 F HN -0.006 nan 8.300 nan 0.000 0.485 173 F N 0.342 120.350 119.950 0.098 0.000 2.113 173 F HA -0.157 4.362 4.527 -0.013 0.000 0.297 173 F C 2.293 178.068 175.800 -0.042 0.000 1.103 173 F CA 1.065 59.080 58.000 0.025 0.000 1.248 173 F CB -0.615 38.386 39.000 0.002 0.000 0.999 173 F HN -0.052 nan 8.300 nan 0.000 0.475 174 L N 0.551 121.755 121.223 -0.032 0.000 2.013 174 L HA -0.229 4.103 4.340 -0.012 0.000 0.212 174 L C 2.085 178.701 176.870 -0.423 0.000 1.073 174 L CA 1.982 56.659 54.840 -0.272 0.000 0.753 174 L CB -0.936 40.914 42.059 -0.349 0.000 0.890 174 L HN 0.274 nan 8.230 nan 0.000 0.432 175 L N -0.562 120.472 121.223 -0.315 0.000 2.027 175 L HA -0.224 4.109 4.340 -0.012 0.000 0.206 175 L C 2.705 179.518 176.870 -0.094 0.000 1.074 175 L CA 1.831 56.548 54.840 -0.205 0.000 0.745 175 L CB -0.696 41.331 42.059 -0.053 0.000 0.898 175 L HN 0.319 nan 8.230 nan 0.000 0.433 176 K N 0.291 120.620 120.400 -0.119 0.000 2.063 176 K HA -0.193 4.119 4.320 -0.012 0.000 0.208 176 K C 2.235 178.710 176.600 -0.208 0.000 1.048 176 K CA 1.799 58.013 56.287 -0.123 0.000 0.928 176 K CB -0.041 32.390 32.500 -0.115 0.000 0.713 176 K HN 0.360 nan 8.250 nan 0.000 0.442 177 S N -0.687 114.757 115.700 -0.427 0.000 2.515 177 S HA 0.004 4.466 4.470 -0.012 0.000 0.231 177 S C 1.528 176.015 174.600 -0.188 0.000 0.987 177 S CA 0.961 58.907 58.200 -0.423 0.000 0.936 177 S CB 0.258 62.980 63.200 -0.796 0.000 0.766 177 S HN 0.170 nan 8.310 nan 0.000 0.528 178 S N 1.969 117.600 115.700 -0.115 0.000 2.575 178 S HA 0.107 4.570 4.470 -0.012 0.000 0.215 178 S C 1.793 176.465 174.600 0.121 0.000 0.966 178 S CA 0.076 58.294 58.200 0.031 0.000 0.911 178 S CB -0.107 63.168 63.200 0.124 0.000 0.780 178 S HN 0.812 nan 8.310 nan 0.000 0.514 179 R N 2.469 123.020 120.500 0.084 0.000 2.117 179 R HA -0.080 4.252 4.340 -0.012 0.000 0.243 179 R C 1.077 177.459 176.300 0.136 0.000 1.143 179 R CA 2.077 58.257 56.100 0.133 0.000 0.968 179 R CB -0.710 29.632 30.300 0.071 0.000 0.863 179 R HN 0.371 nan 8.270 nan 0.000 0.444 180 N N -0.365 118.386 118.700 0.086 0.000 2.398 180 N HA 0.084 4.816 4.740 -0.012 0.000 0.188 180 N C 1.165 176.749 175.510 0.123 0.000 1.122 180 N CA -0.004 53.089 53.050 0.071 0.000 0.866 180 N CB 0.305 38.809 38.487 0.029 0.000 0.970 180 N HN 0.268 nan 8.380 nan 0.000 0.462 181 R N -0.067 120.531 120.500 0.164 0.000 2.254 181 R HA 0.260 4.592 4.340 -0.012 0.000 0.193 181 R C 1.596 178.080 176.300 0.306 0.000 0.929 181 R CA 0.031 56.246 56.100 0.191 0.000 1.038 181 R CB 0.231 30.613 30.300 0.136 0.000 1.009 181 R HN 0.194 nan 8.270 nan 0.000 0.512 182 I N 0.503 121.305 120.570 0.386 0.000 2.127 182 I HA -0.315 3.848 4.170 -0.012 0.000 0.241 182 I C 1.701 178.139 176.117 0.536 0.000 1.075 182 I CA 1.712 63.335 61.300 0.539 0.000 1.334 182 I CB -0.241 38.078 38.000 0.531 0.000 1.040 182 I HN 0.017 nan 8.210 nan 0.000 0.405 183 F N 1.092 121.172 119.950 0.215 0.000 2.051 183 F HA -0.098 4.421 4.527 -0.012 0.000 0.296 183 F C -0.186 175.735 175.800 0.202 0.000 1.122 183 F CA 1.286 59.381 58.000 0.160 0.000 1.201 183 F CB -2.414 36.637 39.000 0.084 0.000 0.978 183 F HN 0.081 nan 8.300 nan 0.000 0.472 184 P HA -0.152 nan 4.420 nan 0.000 0.217 184 P C 1.187 178.644 177.300 0.261 0.000 1.150 184 P CA 1.621 64.877 63.100 0.260 0.000 0.832 184 P CB -0.019 31.797 31.700 0.193 0.000 0.787 185 E N -0.898 119.497 120.200 0.325 0.000 2.107 185 E HA -0.101 4.241 4.350 -0.012 0.000 0.191 185 E C 2.000 178.851 176.600 0.417 0.000 0.982 185 E CA 0.551 57.161 56.400 0.350 0.000 0.809 185 E CB -1.053 28.865 29.700 0.364 0.000 0.756 185 E HN 0.269 nan 8.360 nan 0.000 0.459 186 F N 2.529 122.645 119.950 0.277 0.000 2.069 186 F HA -0.259 4.261 4.527 -0.013 0.000 0.298 186 F C 2.660 178.503 175.800 0.071 0.000 1.113 186 F CA 1.815 59.749 58.000 -0.110 0.000 1.214 186 F CB -0.034 38.689 39.000 -0.461 0.000 0.978 186 F HN -0.019 nan 8.300 nan 0.000 0.474 187 Q N 0.962 120.946 119.800 0.307 0.000 2.014 187 Q HA -0.269 4.063 4.340 -0.012 0.000 0.207 187 Q C 2.331 178.411 176.000 0.133 0.000 0.993 187 Q CA 2.245 58.181 55.803 0.222 0.000 0.850 187 Q CB -0.864 27.988 28.738 0.190 0.000 0.916 187 Q HN 0.512 nan 8.270 nan 0.000 0.417 188 A N 0.179 123.072 122.820 0.120 0.000 1.877 188 A HA -0.186 4.126 4.320 -0.012 0.000 0.216 188 A C 2.311 179.904 177.584 0.015 0.000 1.186 188 A CA 2.778 54.858 52.037 0.072 0.000 0.620 188 A CB -1.134 17.916 19.000 0.083 0.000 0.822 188 A HN 0.703 nan 8.150 nan 0.000 0.443 189 T N -3.610 110.936 114.554 -0.014 0.000 2.770 189 T HA -0.143 4.200 4.350 -0.012 0.000 0.263 189 T C 1.790 176.283 174.700 -0.346 0.000 1.039 189 T CA 1.497 63.504 62.100 -0.156 0.000 1.142 189 T CB -0.620 68.164 68.868 -0.140 0.000 0.868 189 T HN 0.406 nan 8.240 nan 0.000 0.435 190 Y N 1.427 121.526 120.300 -0.336 0.000 2.373 190 Y HA 0.126 4.669 4.550 -0.013 0.000 0.293 190 Y C 3.244 179.099 175.900 -0.076 0.000 1.129 190 Y CA 0.742 58.648 58.100 -0.323 0.000 1.226 190 Y CB -0.512 37.645 38.460 -0.505 0.000 1.000 190 Y HN 0.275 nan 8.280 nan 0.000 0.549 191 S N 0.025 115.783 115.700 0.097 0.000 2.368 191 S HA -0.214 4.249 4.470 -0.012 0.000 0.225 191 S C 1.902 176.531 174.600 0.050 0.000 1.030 191 S CA 1.611 59.883 58.200 0.119 0.000 0.999 191 S CB -0.180 63.066 63.200 0.076 0.000 0.844 191 S HN 0.547 nan 8.310 nan 0.000 0.459 192 E N 0.292 120.471 120.200 -0.034 0.000 2.110 192 E HA -0.160 4.183 4.350 -0.012 0.000 0.193 192 E C 2.056 178.593 176.600 -0.105 0.000 0.988 192 E CA 1.238 57.601 56.400 -0.061 0.000 0.804 192 E CB -0.277 29.369 29.700 -0.089 0.000 0.745 192 E HN 0.408 nan 8.360 nan 0.000 0.458 193 L N 0.320 121.408 121.223 -0.225 0.000 1.994 193 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 193 L C 1.960 178.692 176.870 -0.231 0.000 1.071 193 L CA 1.754 56.399 54.840 -0.326 0.000 0.745 193 L CB -0.512 41.198 42.059 -0.581 0.000 0.892 193 L HN -0.014 nan 8.230 nan 0.000 0.431 194 F N 0.244 120.214 119.950 0.034 0.000 2.234 194 F HA -0.141 4.378 4.527 -0.012 0.000 0.299 194 F C 2.254 178.075 175.800 0.036 0.000 1.087 194 F CA 1.183 59.215 58.000 0.054 0.000 1.340 194 F CB -0.982 38.073 39.000 0.091 0.000 1.031 194 F HN 0.183 nan 8.300 nan 0.000 0.500 195 D N -0.173 120.322 120.400 0.158 0.000 2.116 195 D HA -0.168 4.465 4.640 -0.012 0.000 0.193 195 D C 2.385 178.717 176.300 0.053 0.000 0.998 195 D CA 1.812 55.862 54.000 0.083 0.000 0.836 195 D CB -0.597 40.227 40.800 0.039 0.000 0.951 195 D HN 0.124 nan 8.370 nan 0.000 0.449 196 S N -0.132 115.578 115.700 0.017 0.000 2.402 196 S HA -0.019 4.443 4.470 -0.012 0.000 0.229 196 S C 2.157 176.772 174.600 0.025 0.000 1.021 196 S CA 0.383 58.584 58.200 0.001 0.000 0.974 196 S CB -0.064 63.111 63.200 -0.041 0.000 0.800 196 S HN 0.237 nan 8.310 nan 0.000 0.484 197 L N 1.118 122.370 121.223 0.049 0.000 2.072 197 L HA -0.059 4.274 4.340 -0.012 0.000 0.205 197 L C 2.513 179.421 176.870 0.063 0.000 1.079 197 L CA 1.119 56.010 54.840 0.084 0.000 0.752 197 L CB -0.559 41.580 42.059 0.132 0.000 0.906 197 L HN 0.294 nan 8.230 nan 0.000 0.436 198 E N 0.389 120.630 120.200 0.067 0.000 2.058 198 E HA -0.290 4.052 4.350 -0.012 0.000 0.194 198 E C 2.133 178.757 176.600 0.041 0.000 0.997 198 E CA 1.390 57.820 56.400 0.049 0.000 0.801 198 E CB -0.051 29.698 29.700 0.082 0.000 0.746 198 E HN 0.307 nan 8.360 nan 0.000 0.450 199 K N 1.147 121.571 120.400 0.040 0.000 2.020 199 K HA -0.276 4.037 4.320 -0.012 0.000 0.212 199 K C 2.180 178.799 176.600 0.030 0.000 1.050 199 K CA 1.882 58.187 56.287 0.030 0.000 0.929 199 K CB -0.044 32.470 32.500 0.023 0.000 0.714 199 K HN 0.038 nan 8.250 nan 0.000 0.443 200 E N 0.534 120.756 120.200 0.036 0.000 2.077 200 E HA -0.192 4.151 4.350 -0.012 0.000 0.193 200 E C 2.169 178.797 176.600 0.047 0.000 0.989 200 E CA 0.870 57.294 56.400 0.041 0.000 0.800 200 E CB -0.064 29.666 29.700 0.050 0.000 0.746 200 E HN 0.360 nan 8.360 nan 0.000 0.452 201 L N 0.825 122.079 121.223 0.052 0.000 2.042 201 L HA -0.209 4.123 4.340 -0.012 0.000 0.210 201 L C 2.650 179.542 176.870 0.037 0.000 1.076 201 L CA 1.808 56.678 54.840 0.050 0.000 0.749 201 L CB -0.400 41.682 42.059 0.038 0.000 0.893 201 L HN 0.298 nan 8.230 nan 0.000 0.432 202 S N -0.627 115.091 115.700 0.030 0.000 2.423 202 S HA -0.201 4.261 4.470 -0.012 0.000 0.231 202 S C 1.800 176.415 174.600 0.024 0.000 1.014 202 S CA 1.193 59.408 58.200 0.025 0.000 0.965 202 S CB -0.419 62.795 63.200 0.023 0.000 0.785 202 S HN 0.398 nan 8.310 nan 0.000 0.495 203 L N 0.499 121.738 121.223 0.025 0.000 2.127 203 L HA 0.386 4.719 4.340 -0.012 0.000 0.203 203 L C 1.941 178.826 176.870 0.024 0.000 1.080 203 L CA 1.615 56.469 54.840 0.022 0.000 0.768 203 L CB -0.294 41.778 42.059 0.021 0.000 0.924 203 L HN 0.132 nan 8.230 nan 0.000 0.444 204 K N -1.328 119.090 120.400 0.030 0.000 2.380 204 K HA 0.400 4.712 4.320 -0.012 0.000 0.198 204 K C 1.072 177.693 176.600 0.035 0.000 1.070 204 K CA 0.560 56.866 56.287 0.031 0.000 1.040 204 K CB 0.599 33.120 32.500 0.035 0.000 0.903 204 K HN 0.372 nan 8.250 nan 0.000 0.549 205 G N 2.662 111.485 108.800 0.038 0.000 2.184 205 G HA2 -0.323 3.629 3.960 -0.012 0.000 0.264 205 G HA3 -0.323 3.629 3.960 -0.012 0.000 0.264 205 G C -0.179 174.754 174.900 0.055 0.000 0.975 205 G CA 1.077 46.202 45.100 0.042 0.000 0.642 205 G HN 0.359 nan 8.290 nan 0.000 0.536 206 K N -1.567 118.870 120.400 0.062 0.000 2.568 206 K HA 0.787 5.100 4.320 -0.012 0.000 0.273 206 K C -1.052 175.606 176.600 0.097 0.000 0.951 206 K CA -0.494 55.843 56.287 0.084 0.000 0.854 206 K CB 1.723 34.265 32.500 0.071 0.000 1.424 206 K HN 1.263 nan 8.250 nan 0.000 0.427 207 A N 1.698 124.605 122.820 0.145 0.000 2.332 207 A HA 0.298 4.610 4.320 -0.012 0.000 0.300 207 A C -1.234 176.462 177.584 0.187 0.000 1.153 207 A CA -0.621 51.515 52.037 0.165 0.000 0.764 207 A CB 1.135 20.257 19.000 0.204 0.000 1.174 207 A HN 0.751 nan 8.150 nan 0.000 0.467 208 D N 2.482 122.957 120.400 0.124 0.000 2.363 208 D HA 0.060 4.692 4.640 -0.012 0.000 0.263 208 D C 0.672 177.061 176.300 0.147 0.000 1.258 208 D CA -0.121 53.941 54.000 0.104 0.000 0.907 208 D CB 0.036 40.870 40.800 0.056 0.000 1.107 208 D HN 0.398 nan 8.370 nan 0.000 0.495 209 F N 3.865 123.822 119.950 0.012 0.000 2.084 209 F HA 0.051 4.570 4.527 -0.012 0.000 0.296 209 F C 2.111 177.923 175.800 0.019 0.000 1.111 209 F CA 2.021 60.047 58.000 0.043 0.000 1.224 209 F CB -0.426 38.553 39.000 -0.034 0.000 0.991 209 F HN 0.449 nan 8.300 nan 0.000 0.471 210 G N -0.548 108.208 108.800 -0.073 0.000 2.422 210 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.218 210 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.218 210 G C 1.856 176.646 174.900 -0.183 0.000 1.146 210 G CA 0.599 45.586 45.100 -0.187 0.000 0.769 210 G HN 0.632 nan 8.290 nan 0.000 0.547 211 G N -0.202 108.540 108.800 -0.097 0.000 2.559 211 G HA2 0.076 4.028 3.960 -0.012 0.000 0.216 211 G HA3 0.076 4.028 3.960 -0.012 0.000 0.216 211 G C 1.760 176.605 174.900 -0.092 0.000 1.126 211 G CA 1.285 46.347 45.100 -0.063 0.000 0.778 211 G HN 0.438 nan 8.290 nan 0.000 0.543 212 S N -0.148 115.454 115.700 -0.164 0.000 2.599 212 S HA 0.007 4.469 4.470 -0.012 0.000 0.236 212 S C 2.589 177.023 174.600 -0.277 0.000 1.077 212 S CA 0.650 58.743 58.200 -0.179 0.000 0.906 212 S CB 0.180 63.286 63.200 -0.157 0.000 0.804 212 S HN 0.531 nan 8.310 nan 0.000 0.497 213 S N 2.055 117.474 115.700 -0.469 0.000 2.423 213 S HA -0.104 4.358 4.470 -0.012 0.000 0.231 213 S C 1.208 175.612 174.600 -0.327 0.000 1.014 213 S CA 1.069 58.925 58.200 -0.574 0.000 0.965 213 S CB -0.444 62.035 63.200 -1.201 0.000 0.785 213 S HN 0.245 nan 8.310 nan 0.000 0.495 214 D N 2.307 122.579 120.400 -0.214 0.000 2.117 214 D HA 0.012 4.644 4.640 -0.012 0.000 0.197 214 D C 2.189 178.656 176.300 0.277 0.000 0.987 214 D CA 1.470 55.486 54.000 0.028 0.000 0.829 214 D CB -1.044 39.842 40.800 0.144 0.000 0.961 214 D HN 0.542 nan 8.370 nan 0.000 0.460 215 G N -0.137 108.719 108.800 0.094 0.000 2.421 215 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.216 215 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.216 215 G C 1.712 176.641 174.900 0.049 0.000 1.171 215 G CA 1.550 46.695 45.100 0.075 0.000 0.775 215 G HN 0.234 nan 8.290 nan 0.000 0.543 216 T N 1.752 116.235 114.554 -0.119 0.000 2.684 216 T HA -0.049 4.293 4.350 -0.012 0.000 0.267 216 T C 2.814 177.420 174.700 -0.155 0.000 1.036 216 T CA 1.704 63.623 62.100 -0.302 0.000 1.148 216 T CB -0.441 68.015 68.868 -0.686 0.000 0.863 216 T HN 0.386 nan 8.240 nan 0.000 0.436 217 A N 0.887 123.713 122.820 0.011 0.000 1.877 217 A HA -0.049 4.264 4.320 -0.012 0.000 0.216 217 A C 2.046 179.871 177.584 0.403 0.000 1.186 217 A CA 1.471 53.661 52.037 0.257 0.000 0.620 217 A CB -0.999 18.049 19.000 0.080 0.000 0.822 217 A HN 0.479 nan 8.150 nan 0.000 0.443 218 F N 1.374 121.531 119.950 0.344 0.000 2.146 218 F HA -0.161 4.359 4.527 -0.012 0.000 0.298 218 F C 2.058 177.873 175.800 0.025 0.000 1.096 218 F CA 1.842 59.938 58.000 0.159 0.000 1.275 218 F CB -0.206 38.740 39.000 -0.090 0.000 1.008 218 F HN 0.209 nan 8.300 nan 0.000 0.480 219 N N 0.292 119.049 118.700 0.096 0.000 2.104 219 N HA -0.246 4.487 4.740 -0.012 0.000 0.190 219 N C 1.856 177.342 175.510 -0.040 0.000 1.024 219 N CA 1.672 54.717 53.050 -0.008 0.000 0.853 219 N CB -1.116 37.381 38.487 0.017 0.000 1.008 219 N HN 0.420 nan 8.380 nan 0.000 0.424 220 F N 1.895 121.782 119.950 -0.105 0.000 2.095 220 F HA -0.080 4.440 4.527 -0.013 0.000 0.298 220 F C 2.007 177.728 175.800 -0.133 0.000 1.104 220 F CA 1.159 59.125 58.000 -0.056 0.000 1.232 220 F CB -0.615 38.425 39.000 0.066 0.000 0.987 220 F HN -0.064 nan 8.300 nan 0.000 0.475 221 L N 0.207 121.030 121.223 -0.668 0.000 2.046 221 L HA -0.169 4.163 4.340 -0.012 0.000 0.208 221 L C 2.875 179.326 176.870 -0.698 0.000 1.077 221 L CA 1.217 55.455 54.840 -1.003 0.000 0.747 221 L CB -1.391 40.268 42.059 -0.668 0.000 0.896 221 L HN 0.286 nan 8.230 nan 0.000 0.432 222 A N 0.330 122.847 122.820 -0.505 0.000 1.902 222 A HA -0.209 4.104 4.320 -0.012 0.000 0.217 222 A C 2.405 179.956 177.584 -0.055 0.000 1.181 222 A CA 1.659 53.601 52.037 -0.158 0.000 0.623 222 A CB -0.440 18.442 19.000 -0.197 0.000 0.818 222 A HN 0.331 nan 8.150 nan 0.000 0.443 223 R N -0.682 119.742 120.500 -0.126 0.000 2.073 223 R HA 0.058 4.391 4.340 -0.012 0.000 0.229 223 R C 2.498 178.753 176.300 -0.074 0.000 1.120 223 R CA 1.141 57.214 56.100 -0.046 0.000 0.967 223 R CB -0.399 29.906 30.300 0.009 0.000 0.862 223 R HN 0.494 nan 8.270 nan 0.000 0.436 224 A N 0.659 123.341 122.820 -0.231 0.000 1.872 224 A HA -0.092 4.221 4.320 -0.012 0.000 0.214 224 A C 1.759 179.294 177.584 -0.082 0.000 1.187 224 A CA 1.054 52.983 52.037 -0.180 0.000 0.614 224 A CB -0.391 18.350 19.000 -0.432 0.000 0.826 224 A HN 0.144 nan 8.150 nan 0.000 0.442 225 F N -1.899 117.784 119.950 -0.444 0.000 2.187 225 F HA 0.045 4.564 4.527 -0.013 0.000 0.295 225 F C 1.495 176.865 175.800 -0.716 0.000 1.091 225 F CA 0.554 58.120 58.000 -0.723 0.000 1.308 225 F CB -0.809 37.434 39.000 -1.263 0.000 1.030 225 F HN 0.327 nan 8.300 nan 0.000 0.487 226 Y N -1.234 119.137 120.300 0.118 0.000 2.527 226 Y HA 0.438 4.981 4.550 -0.012 0.000 0.247 226 Y C 1.746 177.634 175.900 -0.020 0.000 1.138 226 Y CA -0.434 57.680 58.100 0.023 0.000 1.228 226 Y CB -0.170 38.265 38.460 -0.041 0.000 1.252 226 Y HN 0.087 nan 8.280 nan 0.000 0.531 227 G N 1.296 110.145 108.800 0.081 0.000 2.258 227 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.274 227 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.274 227 G C 0.005 174.932 174.900 0.045 0.000 1.021 227 G CA 0.932 46.064 45.100 0.053 0.000 0.798 227 G HN 0.274 nan 8.290 nan 0.000 0.507 228 T N 0.232 114.822 114.554 0.060 0.000 2.812 228 T HA 0.444 4.787 4.350 -0.012 0.000 0.282 228 T C -0.239 174.511 174.700 0.082 0.000 0.990 228 T CA -0.664 61.464 62.100 0.047 0.000 0.960 228 T CB 1.449 70.309 68.868 -0.013 0.000 0.948 228 T HN 0.262 nan 8.240 nan 0.000 0.438 229 N N 3.793 122.535 118.700 0.070 0.000 2.414 229 N HA 0.266 4.999 4.740 -0.012 0.000 0.256 229 N C -1.867 173.712 175.510 0.115 0.000 1.029 229 N CA -2.220 50.873 53.050 0.071 0.000 0.948 229 N CB 1.655 40.169 38.487 0.045 0.000 1.102 229 N HN 0.154 nan 8.380 nan 0.000 0.496 230 P HA -0.102 nan 4.420 nan 0.000 0.218 230 P C 0.738 178.086 177.300 0.080 0.000 1.146 230 P CA 1.090 64.278 63.100 0.147 0.000 0.813 230 P CB 0.221 31.976 31.700 0.091 0.000 0.778 231 A N -0.142 122.707 122.820 0.049 0.000 2.019 231 A HA -0.187 4.126 4.320 -0.012 0.000 0.219 231 A C 1.671 179.272 177.584 0.028 0.000 1.164 231 A CA 1.739 53.790 52.037 0.024 0.000 0.644 231 A CB -1.115 17.893 19.000 0.014 0.000 0.805 231 A HN 0.103 nan 8.150 nan 0.000 0.449 232 D N -0.285 120.140 120.400 0.042 0.000 2.328 232 D HA 0.060 4.693 4.640 -0.012 0.000 0.226 232 D C 0.925 177.246 176.300 0.036 0.000 1.066 232 D CA 1.103 55.121 54.000 0.031 0.000 0.861 232 D CB 0.021 40.837 40.800 0.026 0.000 0.912 232 D HN 0.624 nan 8.370 nan 0.000 0.521 233 T N -3.429 111.162 114.554 0.062 0.000 2.883 233 T HA 0.376 4.719 4.350 -0.012 0.000 0.284 233 T C 0.987 175.716 174.700 0.049 0.000 1.041 233 T CA -0.751 61.395 62.100 0.075 0.000 1.007 233 T CB 2.071 71.059 68.868 0.200 0.000 1.220 233 T HN -0.362 nan 8.240 nan 0.000 0.552 234 K N -0.183 120.243 120.400 0.044 0.000 2.362 234 K HA 0.239 4.551 4.320 -0.012 0.000 0.200 234 K C 1.900 178.495 176.600 -0.009 0.000 1.046 234 K CA 0.568 56.863 56.287 0.014 0.000 0.952 234 K CB -0.411 32.095 32.500 0.010 0.000 0.753 234 K HN 0.446 nan 8.250 nan 0.000 0.466 235 L N 0.515 121.735 121.223 -0.005 0.000 2.201 235 L HA -0.170 4.162 4.340 -0.012 0.000 0.212 235 L C 0.878 177.680 176.870 -0.113 0.000 1.105 235 L CA 0.986 55.760 54.840 -0.111 0.000 0.775 235 L CB -0.268 41.641 42.059 -0.251 0.000 0.913 235 L HN 0.256 nan 8.230 nan 0.000 0.440 236 K N -1.162 119.205 120.400 -0.055 0.000 1.692 236 K HA -0.352 3.961 4.320 -0.012 0.000 0.132 236 K C 0.891 177.450 176.600 -0.068 0.000 1.028 236 K CA 1.600 57.859 56.287 -0.046 0.000 0.304 236 K CB -1.336 31.138 32.500 -0.044 0.000 0.686 236 K HN 0.296 nan 8.250 nan 0.000 0.815 237 A N 0.855 123.627 122.820 -0.079 0.000 2.465 237 A HA 0.141 4.454 4.320 -0.012 0.000 0.255 237 A C 0.591 178.091 177.584 -0.140 0.000 1.274 237 A CA 0.273 52.256 52.037 -0.090 0.000 0.920 237 A CB 0.214 19.178 19.000 -0.059 0.000 1.033 237 A HN 0.450 nan 8.150 nan 0.000 0.516 238 D N 0.433 120.725 120.400 -0.179 0.000 2.323 238 D HA 0.084 4.717 4.640 -0.012 0.000 0.209 238 D C 2.061 178.166 176.300 -0.325 0.000 0.973 238 D CA 1.005 54.884 54.000 -0.202 0.000 0.874 238 D CB 0.009 40.710 40.800 -0.166 0.000 0.930 238 D HN 0.424 nan 8.370 nan 0.000 0.521 239 A N 1.953 124.460 122.820 -0.521 0.000 1.892 239 A HA -0.154 4.158 4.320 -0.012 0.000 0.218 239 A C -0.164 176.955 177.584 -0.775 0.000 1.188 239 A CA 1.412 52.915 52.037 -0.889 0.000 0.631 239 A CB -1.517 16.355 19.000 -1.880 0.000 0.822 239 A HN 0.184 nan 8.150 nan 0.000 0.447 240 P HA -0.129 nan 4.420 nan 0.000 0.215 240 P C 1.765 178.946 177.300 -0.198 0.000 1.157 240 P CA 1.837 64.727 63.100 -0.350 0.000 0.874 240 P CB -0.416 31.297 31.700 0.021 0.000 0.790 241 G N -0.378 108.340 108.800 -0.136 0.000 2.418 241 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.217 241 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.217 241 G C 1.506 176.367 174.900 -0.065 0.000 1.158 241 G CA 0.615 45.680 45.100 -0.058 0.000 0.771 241 G HN 0.214 nan 8.290 nan 0.000 0.545 242 L N 0.036 121.167 121.223 -0.153 0.000 1.994 242 L HA -0.020 4.312 4.340 -0.012 0.000 0.208 242 L C 2.887 179.723 176.870 -0.056 0.000 1.071 242 L CA 0.861 55.627 54.840 -0.123 0.000 0.745 242 L CB -0.425 41.502 42.059 -0.220 0.000 0.892 242 L HN 0.188 nan 8.230 nan 0.000 0.431 243 I N -0.631 119.813 120.570 -0.210 0.000 2.226 243 I HA -0.264 3.898 4.170 -0.012 0.000 0.245 243 I C 2.542 178.745 176.117 0.142 0.000 1.100 243 I CA 1.455 62.703 61.300 -0.086 0.000 1.374 243 I CB -0.648 36.985 38.000 -0.611 0.000 1.057 243 I HN 0.257 nan 8.210 nan 0.000 0.413 244 T N 0.664 115.272 114.554 0.089 0.000 2.684 244 T HA -0.257 4.086 4.350 -0.012 0.000 0.267 244 T C 1.949 176.795 174.700 0.243 0.000 1.036 244 T CA 1.674 63.914 62.100 0.233 0.000 1.148 244 T CB -0.217 68.785 68.868 0.222 0.000 0.863 244 T HN 0.323 nan 8.240 nan 0.000 0.436 245 K N -0.586 119.948 120.400 0.224 0.000 2.057 245 K HA -0.160 4.153 4.320 -0.012 0.000 0.207 245 K C 2.211 179.062 176.600 0.418 0.000 1.049 245 K CA 1.412 57.875 56.287 0.294 0.000 0.931 245 K CB -0.286 32.334 32.500 0.201 0.000 0.714 245 K HN 0.453 nan 8.250 nan 0.000 0.440 246 W N 1.252 122.653 121.300 0.169 0.000 2.358 246 W HA -0.193 4.459 4.660 -0.014 0.000 0.303 246 W C 1.549 178.285 176.519 0.362 0.000 1.208 246 W CA 1.278 58.757 57.345 0.224 0.000 1.274 246 W CB -0.462 29.120 29.460 0.204 0.000 1.138 246 W HN -0.151 nan 8.180 nan 0.000 0.515 247 V N 1.391 121.410 119.914 0.174 0.000 2.332 247 V HA -0.325 3.788 4.120 -0.012 0.000 0.248 247 V C 2.329 178.514 176.094 0.152 0.000 1.055 247 V CA 1.952 64.266 62.300 0.024 0.000 1.038 247 V CB -1.417 30.428 31.823 0.037 0.000 0.651 247 V HN 0.321 nan 8.190 nan 0.000 0.450 248 L N -0.381 120.989 121.223 0.245 0.000 2.013 248 L HA -0.181 4.151 4.340 -0.012 0.000 0.212 248 L C 2.171 179.231 176.870 0.316 0.000 1.073 248 L CA 2.156 57.152 54.840 0.260 0.000 0.753 248 L CB -0.741 41.465 42.059 0.245 0.000 0.890 248 L HN 0.245 nan 8.230 nan 0.000 0.432 249 F N 0.158 120.219 119.950 0.184 0.000 2.269 249 F HA -0.185 4.333 4.527 -0.015 0.000 0.301 249 F C 2.446 178.396 175.800 0.250 0.000 1.082 249 F CA 1.449 59.593 58.000 0.241 0.000 1.360 249 F CB -0.726 38.388 39.000 0.190 0.000 1.041 249 F HN 0.293 nan 8.300 nan 0.000 0.512 250 N N -0.111 118.755 118.700 0.276 0.000 2.207 250 N HA -0.019 4.713 4.740 -0.012 0.000 0.182 250 N C 1.673 177.357 175.510 0.289 0.000 1.020 250 N CA 1.110 54.301 53.050 0.235 0.000 0.858 250 N CB -0.097 38.483 38.487 0.155 0.000 0.991 250 N HN 0.292 nan 8.380 nan 0.000 0.427 251 L N 0.534 121.912 121.223 0.259 0.000 2.693 251 L HA 0.105 4.438 4.340 -0.012 0.000 0.235 251 L C 1.848 178.801 176.870 0.137 0.000 1.127 251 L CA 0.014 55.002 54.840 0.246 0.000 0.914 251 L CB -0.304 41.901 42.059 0.243 0.000 1.193 251 L HN 0.209 nan 8.230 nan 0.000 0.502 252 H N -0.182 118.960 119.070 0.121 0.000 2.431 252 H HA -0.119 4.430 4.556 -0.012 0.000 0.297 252 H C -1.008 174.369 175.328 0.082 0.000 1.115 252 H CA 1.255 57.335 56.048 0.054 0.000 1.277 252 H CB -1.872 27.861 29.762 -0.049 0.000 1.372 252 H HN 0.165 nan 8.280 nan 0.000 0.516 253 P HA -0.063 nan 4.420 nan 0.000 0.225 253 P C 0.821 178.132 177.300 0.018 0.000 1.148 253 P CA 1.130 64.090 63.100 -0.232 0.000 0.779 253 P CB 0.070 31.326 31.700 -0.739 0.000 0.780 254 L N -2.636 118.667 121.223 0.134 0.000 2.640 254 L HA 0.220 4.553 4.340 -0.012 0.000 0.230 254 L C 0.649 177.802 176.870 0.471 0.000 1.123 254 L CA 0.021 55.049 54.840 0.314 0.000 0.900 254 L CB -0.012 42.220 42.059 0.288 0.000 1.146 254 L HN -0.084 nan 8.230 nan 0.000 0.484 255 L N -1.320 120.096 121.223 0.322 0.000 2.341 255 L HA 0.496 4.829 4.340 -0.012 0.000 0.267 255 L C -0.168 176.768 176.870 0.110 0.000 1.009 255 L CA -0.401 54.603 54.840 0.274 0.000 0.819 255 L CB 2.240 44.417 42.059 0.197 0.000 1.323 255 L HN -0.198 nan 8.230 nan 0.000 0.425 256 S N 0.760 116.519 115.700 0.098 0.000 2.472 256 S HA 0.466 4.928 4.470 -0.012 0.000 0.303 256 S C 0.941 175.578 174.600 0.062 0.000 1.099 256 S CA -0.715 57.497 58.200 0.019 0.000 1.077 256 S CB 0.999 64.219 63.200 0.034 0.000 1.031 256 S HN 0.481 nan 8.310 nan 0.000 0.487 257 I N 3.406 123.996 120.570 0.032 0.000 2.333 257 I HA 0.191 4.354 4.170 -0.012 0.000 0.246 257 I C 2.090 178.240 176.117 0.055 0.000 1.106 257 I CA 1.707 63.030 61.300 0.039 0.000 1.411 257 I CB -1.507 36.499 38.000 0.011 0.000 1.082 257 I HN 1.005 nan 8.210 nan 0.000 0.420 258 G N -0.317 108.525 108.800 0.071 0.000 2.296 258 G HA2 -0.137 3.816 3.960 -0.012 0.000 0.188 258 G HA3 -0.137 3.816 3.960 -0.012 0.000 0.188 258 G C 0.306 175.239 174.900 0.055 0.000 1.000 258 G CA -0.519 44.627 45.100 0.077 0.000 0.672 258 G HN 0.080 nan 8.290 nan 0.000 0.483 259 L N 1.770 123.010 121.223 0.028 0.000 2.499 259 L HA 0.267 4.600 4.340 -0.012 0.000 0.281 259 L C -1.440 175.413 176.870 -0.028 0.000 1.234 259 L CA -0.503 54.332 54.840 -0.009 0.000 0.839 259 L CB -0.315 41.724 42.059 -0.034 0.000 1.104 259 L HN -0.001 nan 8.230 nan 0.000 0.500 260 P HA 0.026 nan 4.420 nan 0.000 0.267 260 P C 0.533 177.684 177.300 -0.249 0.000 1.200 260 P CA -0.159 62.847 63.100 -0.156 0.000 0.772 260 P CB 0.314 31.934 31.700 -0.133 0.000 0.855 261 R N 2.379 122.576 120.500 -0.505 0.000 2.127 261 R HA -0.131 4.201 4.340 -0.012 0.000 0.238 261 R C 1.392 177.502 176.300 -0.316 0.000 1.134 261 R CA 2.171 57.869 56.100 -0.670 0.000 0.975 261 R CB -1.409 28.087 30.300 -1.341 0.000 0.865 261 R HN 0.358 nan 8.270 nan 0.000 0.447 262 V N -1.094 118.665 119.914 -0.258 0.000 2.594 262 V HA -0.128 3.984 4.120 -0.012 0.000 0.253 262 V C 2.091 178.134 176.094 -0.085 0.000 1.069 262 V CA 1.447 63.661 62.300 -0.142 0.000 1.082 262 V CB -0.444 31.306 31.823 -0.121 0.000 0.680 262 V HN 0.303 nan 8.190 nan 0.000 0.469 263 I N -0.081 120.430 120.570 -0.097 0.000 2.385 263 I HA -0.046 4.117 4.170 -0.012 0.000 0.244 263 I C 2.784 178.852 176.117 -0.082 0.000 1.089 263 I CA 1.421 62.678 61.300 -0.072 0.000 1.410 263 I CB -0.337 37.621 38.000 -0.070 0.000 1.117 263 I HN 0.229 nan 8.210 nan 0.000 0.429 264 E N 0.758 120.893 120.200 -0.109 0.000 2.085 264 E HA -0.231 4.111 4.350 -0.012 0.000 0.194 264 E C 2.117 178.601 176.600 -0.194 0.000 0.994 264 E CA 1.168 57.464 56.400 -0.173 0.000 0.801 264 E CB 0.122 29.741 29.700 -0.135 0.000 0.743 264 E HN 0.343 nan 8.360 nan 0.000 0.453 265 E N -0.268 119.924 120.200 -0.013 0.000 2.038 265 E HA -0.162 4.180 4.350 -0.012 0.000 0.195 265 E C -0.652 176.017 176.600 0.115 0.000 1.000 265 E CA 1.407 57.897 56.400 0.150 0.000 0.803 265 E CB -1.316 28.553 29.700 0.282 0.000 0.750 265 E HN 0.390 nan 8.360 nan 0.000 0.448 266 P HA -0.095 nan 4.420 nan 0.000 0.221 266 P C 1.745 179.109 177.300 0.107 0.000 1.150 266 P CA 0.838 64.018 63.100 0.134 0.000 0.800 266 P CB 0.028 31.797 31.700 0.115 0.000 0.787 267 L N 0.140 121.364 121.223 0.003 0.000 2.127 267 L HA 0.103 4.436 4.340 -0.012 0.000 0.203 267 L C 2.124 178.926 176.870 -0.113 0.000 1.080 267 L CA 1.501 56.308 54.840 -0.055 0.000 0.768 267 L CB -0.548 41.454 42.059 -0.095 0.000 0.924 267 L HN -0.103 nan 8.230 nan 0.000 0.444 268 I N -6.408 114.067 120.570 -0.159 0.000 4.327 268 I HA 0.202 4.365 4.170 -0.012 0.000 0.331 268 I C 1.100 177.307 176.117 0.150 0.000 1.348 268 I CA 0.056 61.290 61.300 -0.109 0.000 1.152 268 I CB -0.144 37.743 38.000 -0.188 0.000 1.151 268 I HN 0.084 nan 8.210 nan 0.000 0.410 269 H N 0.307 119.429 119.070 0.087 0.000 2.755 269 H HA 0.288 4.837 4.556 -0.012 0.000 0.273 269 H C 1.165 176.511 175.328 0.030 0.000 1.055 269 H CA 0.414 56.489 56.048 0.046 0.000 1.191 269 H CB 0.934 30.715 29.762 0.032 0.000 1.536 269 H HN 0.232 nan 8.280 nan 0.000 0.529 270 T N -0.409 114.247 114.554 0.169 0.000 3.056 270 T HA 0.136 4.479 4.350 -0.012 0.000 0.241 270 T C -0.140 174.498 174.700 -0.104 0.000 1.006 270 T CA 0.482 62.587 62.100 0.008 0.000 1.115 270 T CB 0.448 69.350 68.868 0.055 0.000 0.939 270 T HN -0.042 nan 8.240 nan 0.000 0.462 271 F N 0.915 120.980 119.950 0.192 0.000 2.603 271 F HA 0.556 5.080 4.527 -0.005 0.000 0.317 271 F C 0.179 176.083 175.800 0.173 0.000 1.066 271 F CA -1.199 56.899 58.000 0.163 0.000 0.941 271 F CB 1.605 40.657 39.000 0.087 0.000 1.291 271 F HN -0.220 nan 8.300 nan 0.000 0.472 272 S N 2.008 117.931 115.700 0.371 0.000 2.562 272 S HA 0.348 4.811 4.470 -0.012 0.000 0.281 272 S C -0.170 174.558 174.600 0.214 0.000 1.333 272 S CA -0.614 57.797 58.200 0.351 0.000 1.052 272 S CB 0.227 63.584 63.200 0.261 0.000 0.884 272 S HN 0.347 nan 8.310 nan 0.000 0.506 273 L N 4.995 126.275 121.223 0.095 0.000 2.453 273 L HA 0.227 4.559 4.340 -0.012 0.000 0.272 273 L C -1.762 175.191 176.870 0.138 0.000 1.182 273 L CA -1.638 53.090 54.840 -0.186 0.000 0.858 273 L CB -0.036 41.496 42.059 -0.877 0.000 1.120 273 L HN 0.389 nan 8.230 nan 0.000 0.474 274 P HA 0.130 nan 4.420 nan 0.000 0.271 274 P C -2.320 175.197 177.300 0.362 0.000 1.233 274 P CA -1.479 61.760 63.100 0.231 0.000 0.764 274 P CB 0.710 32.496 31.700 0.143 0.000 0.825 275 P HA -0.200 nan 4.420 nan 0.000 0.217 275 P C 1.514 178.857 177.300 0.072 0.000 1.148 275 P CA 1.726 64.947 63.100 0.200 0.000 0.828 275 P CB -0.285 31.495 31.700 0.134 0.000 0.783 276 A N -0.416 122.446 122.820 0.070 0.000 1.986 276 A HA -0.192 4.120 4.320 -0.012 0.000 0.220 276 A C 2.093 179.676 177.584 -0.001 0.000 1.171 276 A CA 1.423 53.476 52.037 0.027 0.000 0.640 276 A CB -1.665 17.354 19.000 0.031 0.000 0.811 276 A HN 0.180 nan 8.150 nan 0.000 0.451 277 L N -1.229 120.003 121.223 0.015 0.000 2.465 277 L HA -0.026 4.306 4.340 -0.012 0.000 0.224 277 L C 1.814 178.544 176.870 -0.233 0.000 1.145 277 L CA 0.595 55.415 54.840 -0.032 0.000 0.834 277 L CB 0.059 42.212 42.059 0.158 0.000 0.944 277 L HN 0.323 nan 8.230 nan 0.000 0.451 278 V N -1.340 118.365 119.914 -0.349 0.000 3.346 278 V HA 0.026 4.138 4.120 -0.012 0.000 0.309 278 V C 1.895 177.947 176.094 -0.071 0.000 1.457 278 V CA 0.137 62.241 62.300 -0.327 0.000 1.069 278 V CB 0.378 31.825 31.823 -0.627 0.000 0.944 278 V HN 0.256 nan 8.190 nan 0.000 0.449 279 K N 0.713 121.087 120.400 -0.043 0.000 2.057 279 K HA -0.139 4.174 4.320 -0.012 0.000 0.206 279 K C 2.276 178.909 176.600 0.056 0.000 1.050 279 K CA 1.865 58.163 56.287 0.018 0.000 0.935 279 K CB -0.056 32.443 32.500 -0.002 0.000 0.715 279 K HN 0.661 nan 8.250 nan 0.000 0.439 280 S N 0.637 116.348 115.700 0.019 0.000 2.383 280 S HA -0.136 4.326 4.470 -0.012 0.000 0.227 280 S C 1.420 176.030 174.600 0.016 0.000 1.026 280 S CA 1.414 59.626 58.200 0.020 0.000 0.981 280 S CB -0.262 62.940 63.200 0.003 0.000 0.818 280 S HN 0.231 nan 8.310 nan 0.000 0.472 281 D N 0.516 120.917 120.400 0.002 0.000 2.117 281 D HA -0.080 4.552 4.640 -0.012 0.000 0.197 281 D C 1.595 177.879 176.300 -0.026 0.000 0.987 281 D CA 1.356 55.345 54.000 -0.019 0.000 0.829 281 D CB -0.610 40.178 40.800 -0.019 0.000 0.961 281 D HN 0.618 nan 8.370 nan 0.000 0.460 282 Y N 1.249 121.476 120.300 -0.122 0.000 2.224 282 Y HA -0.202 4.341 4.550 -0.012 0.000 0.289 282 Y C 2.191 178.050 175.900 -0.068 0.000 1.146 282 Y CA 1.329 59.312 58.100 -0.195 0.000 1.182 282 Y CB 0.074 38.410 38.460 -0.208 0.000 0.983 282 Y HN -0.129 nan 8.280 nan 0.000 0.524 283 Q N 0.488 120.357 119.800 0.114 0.000 2.124 283 Q HA -0.180 4.153 4.340 -0.012 0.000 0.202 283 Q C 2.261 178.285 176.000 0.041 0.000 0.977 283 Q CA 1.606 57.465 55.803 0.095 0.000 0.850 283 Q CB -0.291 28.498 28.738 0.086 0.000 0.901 283 Q HN 0.575 nan 8.270 nan 0.000 0.429 284 R N -0.064 120.427 120.500 -0.015 0.000 2.075 284 R HA -0.044 4.288 4.340 -0.012 0.000 0.232 284 R C 2.510 178.785 176.300 -0.042 0.000 1.126 284 R CA 0.895 56.977 56.100 -0.030 0.000 0.963 284 R CB -0.349 29.911 30.300 -0.066 0.000 0.858 284 R HN 0.217 nan 8.270 nan 0.000 0.435 285 L N -0.692 120.455 121.223 -0.126 0.000 2.017 285 L HA -0.217 4.116 4.340 -0.012 0.000 0.208 285 L C 2.435 179.346 176.870 0.068 0.000 1.073 285 L CA 1.347 56.133 54.840 -0.089 0.000 0.745 285 L CB -0.634 41.262 42.059 -0.272 0.000 0.894 285 L HN 0.167 nan 8.230 nan 0.000 0.432 286 Y N 1.094 121.247 120.300 -0.246 0.000 2.128 286 Y HA -0.358 4.185 4.550 -0.011 0.000 0.284 286 Y C 2.716 178.592 175.900 -0.041 0.000 1.154 286 Y CA 2.211 60.199 58.100 -0.187 0.000 1.149 286 Y CB -0.177 38.147 38.460 -0.227 0.000 0.976 286 Y HN 0.242 nan 8.280 nan 0.000 0.505 287 E N -0.601 119.645 120.200 0.076 0.000 2.070 287 E HA -0.321 4.022 4.350 -0.012 0.000 0.197 287 E C 2.203 178.749 176.600 -0.091 0.000 1.004 287 E CA 1.655 58.059 56.400 0.007 0.000 0.805 287 E CB -0.683 29.047 29.700 0.050 0.000 0.744 287 E HN 0.534 nan 8.360 nan 0.000 0.451 288 F N 0.151 119.988 119.950 -0.188 0.000 2.091 288 F HA -0.227 4.292 4.527 -0.013 0.000 0.299 288 F C 1.737 177.272 175.800 -0.440 0.000 1.103 288 F CA 1.780 59.602 58.000 -0.296 0.000 1.228 288 F CB -0.357 38.441 39.000 -0.337 0.000 0.984 288 F HN 0.044 nan 8.300 nan 0.000 0.477 289 F N -0.409 119.381 119.950 -0.265 0.000 2.163 289 F HA -0.114 4.406 4.527 -0.013 0.000 0.297 289 F C 2.162 177.620 175.800 -0.570 0.000 1.094 289 F CA 1.108 58.819 58.000 -0.482 0.000 1.290 289 F CB -1.037 37.744 39.000 -0.365 0.000 1.017 289 F HN 0.020 nan 8.300 nan 0.000 0.483 290 L N 0.335 121.305 121.223 -0.422 0.000 2.013 290 L HA -0.213 4.120 4.340 -0.012 0.000 0.212 290 L C 2.211 178.893 176.870 -0.313 0.000 1.073 290 L CA 1.957 56.548 54.840 -0.414 0.000 0.753 290 L CB -0.665 41.130 42.059 -0.441 0.000 0.890 290 L HN 0.049 nan 8.230 nan 0.000 0.432 291 E N -1.115 118.881 120.200 -0.339 0.000 2.230 291 E HA -0.013 4.330 4.350 -0.012 0.000 0.192 291 E C 2.153 178.531 176.600 -0.371 0.000 0.987 291 E CA 1.077 57.297 56.400 -0.300 0.000 0.841 291 E CB 0.029 29.573 29.700 -0.260 0.000 0.783 291 E HN 0.510 nan 8.360 nan 0.000 0.481 292 S N 0.390 115.738 115.700 -0.586 0.000 2.486 292 S HA 0.147 4.609 4.470 -0.012 0.000 0.220 292 S C 1.556 175.909 174.600 -0.410 0.000 1.011 292 S CA 0.389 58.215 58.200 -0.623 0.000 0.921 292 S CB 0.531 63.023 63.200 -1.180 0.000 0.785 292 S HN 0.232 nan 8.310 nan 0.000 0.517 293 A N 1.435 124.022 122.820 -0.389 0.000 2.640 293 A HA 0.580 4.893 4.320 -0.012 0.000 0.282 293 A C 1.750 179.308 177.584 -0.043 0.000 1.357 293 A CA 0.234 52.160 52.037 -0.186 0.000 0.946 293 A CB -0.820 18.047 19.000 -0.223 0.000 1.065 293 A HN 0.403 nan 8.150 nan 0.000 0.541 294 G N 0.437 109.202 108.800 -0.058 0.000 2.459 294 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.217 294 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.217 294 G C 1.364 176.272 174.900 0.013 0.000 1.183 294 G CA 1.144 46.223 45.100 -0.036 0.000 0.776 294 G HN 0.670 nan 8.290 nan 0.000 0.552 295 E N 0.006 120.241 120.200 0.058 0.000 2.110 295 E HA -0.124 4.219 4.350 -0.012 0.000 0.193 295 E C 2.468 179.156 176.600 0.147 0.000 0.988 295 E CA 0.812 57.272 56.400 0.100 0.000 0.804 295 E CB -0.092 29.684 29.700 0.126 0.000 0.745 295 E HN 0.351 nan 8.360 nan 0.000 0.458 296 I N 1.158 121.838 120.570 0.184 0.000 2.315 296 I HA -0.223 3.939 4.170 -0.012 0.000 0.248 296 I C 2.409 178.552 176.117 0.043 0.000 1.117 296 I CA 0.984 62.410 61.300 0.209 0.000 1.404 296 I CB -1.069 37.087 38.000 0.259 0.000 1.071 296 I HN 0.272 nan 8.210 nan 0.000 0.419 297 L N -0.087 121.142 121.223 0.010 0.000 2.275 297 L HA -0.119 4.213 4.340 -0.012 0.000 0.215 297 L C 2.580 179.411 176.870 -0.065 0.000 1.119 297 L CA 0.408 55.223 54.840 -0.042 0.000 0.790 297 L CB -0.382 41.644 42.059 -0.055 0.000 0.919 297 L HN 0.028 nan 8.230 nan 0.000 0.443 298 V N -0.088 119.790 119.914 -0.060 0.000 2.343 298 V HA -0.275 3.838 4.120 -0.012 0.000 0.247 298 V C 2.495 178.496 176.094 -0.155 0.000 1.051 298 V CA 1.995 64.246 62.300 -0.082 0.000 1.036 298 V CB -0.311 31.482 31.823 -0.050 0.000 0.654 298 V HN 0.427 nan 8.190 nan 0.000 0.451 299 E N 0.678 120.720 120.200 -0.263 0.000 2.106 299 E HA -0.135 4.208 4.350 -0.012 0.000 0.192 299 E C 2.127 178.554 176.600 -0.289 0.000 0.984 299 E CA 1.455 57.581 56.400 -0.456 0.000 0.806 299 E CB -0.481 28.556 29.700 -1.106 0.000 0.750 299 E HN 0.490 nan 8.360 nan 0.000 0.458 300 A N 0.561 123.266 122.820 -0.192 0.000 1.917 300 A HA -0.284 4.029 4.320 -0.012 0.000 0.219 300 A C 2.101 179.622 177.584 -0.106 0.000 1.182 300 A CA 2.168 54.129 52.037 -0.127 0.000 0.633 300 A CB -1.074 17.872 19.000 -0.090 0.000 0.819 300 A HN 0.444 nan 8.150 nan 0.000 0.448 301 D N -0.786 119.555 120.400 -0.099 0.000 2.104 301 D HA -0.149 4.484 4.640 -0.012 0.000 0.194 301 D C 2.006 178.259 176.300 -0.078 0.000 0.994 301 D CA 1.692 55.647 54.000 -0.074 0.000 0.830 301 D CB -0.047 40.715 40.800 -0.064 0.000 0.959 301 D HN 0.500 nan 8.370 nan 0.000 0.452 302 K N -0.264 120.073 120.400 -0.104 0.000 2.097 302 K HA -0.077 4.236 4.320 -0.012 0.000 0.206 302 K C 2.001 178.550 176.600 -0.085 0.000 1.049 302 K CA 0.665 56.895 56.287 -0.096 0.000 0.933 302 K CB -0.097 32.329 32.500 -0.124 0.000 0.717 302 K HN 0.272 nan 8.250 nan 0.000 0.442 303 L N 0.062 121.224 121.223 -0.102 0.000 2.552 303 L HA 0.030 4.363 4.340 -0.012 0.000 0.227 303 L C 0.886 177.721 176.870 -0.057 0.000 1.146 303 L CA 0.393 55.185 54.840 -0.080 0.000 0.858 303 L CB -0.249 41.752 42.059 -0.096 0.000 0.969 303 L HN 0.464 nan 8.230 nan 0.000 0.451 304 G N 1.136 109.904 108.800 -0.053 0.000 2.171 304 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.238 304 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.238 304 G C -0.081 174.799 174.900 -0.033 0.000 1.039 304 G CA -0.212 44.867 45.100 -0.035 0.000 0.759 304 G HN 0.297 nan 8.290 nan 0.000 0.501 305 I N 1.487 122.030 120.570 -0.045 0.000 2.404 305 I HA 0.451 4.614 4.170 -0.012 0.000 0.293 305 I C 1.132 177.228 176.117 -0.036 0.000 0.992 305 I CA -0.595 60.678 61.300 -0.044 0.000 1.149 305 I CB 1.846 39.806 38.000 -0.066 0.000 1.315 305 I HN 0.346 nan 8.210 nan 0.000 0.446 306 S N 5.460 121.151 115.700 -0.016 0.000 2.566 306 S HA 0.087 4.549 4.470 -0.012 0.000 0.280 306 S C 1.195 175.784 174.600 -0.019 0.000 1.343 306 S CA -0.260 57.941 58.200 0.001 0.000 1.036 306 S CB 1.041 64.270 63.200 0.048 0.000 0.866 306 S HN 0.800 nan 8.310 nan 0.000 0.526 307 R N 1.160 121.656 120.500 -0.006 0.000 2.091 307 R HA -0.171 4.162 4.340 -0.012 0.000 0.238 307 R C 2.359 178.653 176.300 -0.010 0.000 1.136 307 R CA 1.981 58.069 56.100 -0.020 0.000 0.959 307 R CB -0.451 29.843 30.300 -0.010 0.000 0.856 307 R HN 0.962 nan 8.270 nan 0.000 0.437 308 E N 0.201 120.435 120.200 0.057 0.000 2.051 308 E HA -0.268 4.074 4.350 -0.012 0.000 0.192 308 E C 1.842 178.450 176.600 0.012 0.000 0.991 308 E CA 1.613 58.099 56.400 0.144 0.000 0.799 308 E CB -0.039 29.819 29.700 0.263 0.000 0.748 308 E HN 0.457 nan 8.360 nan 0.000 0.449 309 E N -0.092 119.994 120.200 -0.189 0.000 2.077 309 E HA -0.191 4.151 4.350 -0.012 0.000 0.193 309 E C 1.934 178.384 176.600 -0.250 0.000 0.989 309 E CA 1.107 57.183 56.400 -0.540 0.000 0.800 309 E CB -0.184 29.255 29.700 -0.435 0.000 0.746 309 E HN 0.353 nan 8.360 nan 0.000 0.452 310 A N 0.143 122.876 122.820 -0.144 0.000 1.902 310 A HA -0.181 4.132 4.320 -0.012 0.000 0.217 310 A C 2.387 179.907 177.584 -0.108 0.000 1.181 310 A CA 2.062 54.034 52.037 -0.108 0.000 0.623 310 A CB -0.974 17.974 19.000 -0.087 0.000 0.818 310 A HN 0.352 nan 8.150 nan 0.000 0.443 311 T N -0.833 113.638 114.554 -0.138 0.000 2.777 311 T HA -0.122 4.221 4.350 -0.012 0.000 0.266 311 T C 1.822 176.404 174.700 -0.196 0.000 1.040 311 T CA 1.428 63.381 62.100 -0.245 0.000 1.141 311 T CB -0.479 68.106 68.868 -0.471 0.000 0.868 311 T HN 0.598 nan 8.240 nan 0.000 0.444 312 H N 1.408 120.505 119.070 0.046 0.000 2.387 312 H HA 0.027 4.575 4.556 -0.012 0.000 0.299 312 H C 2.359 177.719 175.328 0.054 0.000 1.090 312 H CA 0.977 57.107 56.048 0.136 0.000 1.332 312 H CB -0.250 29.599 29.762 0.145 0.000 1.386 312 H HN 0.337 nan 8.280 nan 0.000 0.516 313 N N 0.638 119.381 118.700 0.073 0.000 2.188 313 N HA -0.076 4.657 4.740 -0.012 0.000 0.184 313 N C 2.161 177.688 175.510 0.027 0.000 1.018 313 N CA 0.409 53.481 53.050 0.037 0.000 0.858 313 N CB 0.056 38.513 38.487 -0.050 0.000 0.989 313 N HN 0.295 nan 8.380 nan 0.000 0.426 314 L N 0.954 122.139 121.223 -0.064 0.000 2.056 314 L HA -0.092 4.240 4.340 -0.012 0.000 0.207 314 L C 2.512 179.168 176.870 -0.357 0.000 1.078 314 L CA 0.559 55.345 54.840 -0.090 0.000 0.749 314 L CB -0.429 41.607 42.059 -0.037 0.000 0.901 314 L HN 0.148 nan 8.230 nan 0.000 0.433 315 L N -0.825 120.001 121.223 -0.662 0.000 1.989 315 L HA -0.296 4.036 4.340 -0.012 0.000 0.211 315 L C 2.554 179.270 176.870 -0.258 0.000 1.071 315 L CA 1.700 55.910 54.840 -1.050 0.000 0.749 315 L CB -0.285 41.351 42.059 -0.705 0.000 0.890 315 L HN 0.097 nan 8.230 nan 0.000 0.431 316 F N 0.146 120.085 119.950 -0.018 0.000 2.102 316 F HA -0.200 4.319 4.527 -0.013 0.000 0.298 316 F C 2.389 178.366 175.800 0.295 0.000 1.105 316 F CA 1.537 59.715 58.000 0.297 0.000 1.239 316 F CB -0.269 38.900 39.000 0.281 0.000 0.991 316 F HN 0.167 nan 8.300 nan 0.000 0.474 317 A N -0.863 122.201 122.820 0.405 0.000 1.933 317 A HA -0.147 4.165 4.320 -0.012 0.000 0.218 317 A C 2.129 179.915 177.584 0.336 0.000 1.175 317 A CA 2.208 54.445 52.037 0.333 0.000 0.628 317 A CB -1.249 17.854 19.000 0.172 0.000 0.814 317 A HN 0.422 nan 8.150 nan 0.000 0.444 318 T N -1.190 113.551 114.554 0.312 0.000 2.809 318 T HA -0.110 4.233 4.350 -0.012 0.000 0.260 318 T C 1.923 176.915 174.700 0.486 0.000 1.039 318 T CA 1.523 63.907 62.100 0.472 0.000 1.141 318 T CB -0.481 68.789 68.868 0.671 0.000 0.869 318 T HN 0.569 nan 8.240 nan 0.000 0.437 319 C N 0.113 119.652 119.300 0.398 0.000 2.505 319 C HA 0.276 4.729 4.460 -0.012 0.000 0.279 319 C C 2.256 177.547 174.990 0.502 0.000 1.316 319 C CA -0.392 58.880 59.018 0.423 0.000 1.720 319 C CB -1.087 26.816 27.740 0.272 0.000 2.050 319 C HN 0.534 nan 8.230 nan 0.000 0.493 320 F N 2.031 122.120 119.950 0.232 0.000 2.208 320 F HA 0.070 4.590 4.527 -0.013 0.000 0.282 320 F C 2.110 178.031 175.800 0.201 0.000 1.071 320 F CA 1.592 59.630 58.000 0.062 0.000 1.228 320 F CB -0.434 38.140 39.000 -0.711 0.000 1.088 320 F HN 0.110 nan 8.300 nan 0.000 0.512 321 N N -0.603 118.442 118.700 0.575 0.000 2.058 321 N HA -0.150 4.583 4.740 -0.012 0.000 0.191 321 N C 1.512 177.267 175.510 0.408 0.000 1.037 321 N CA 2.333 55.715 53.050 0.552 0.000 0.848 321 N CB -0.493 38.296 38.487 0.503 0.000 1.021 321 N HN 0.232 nan 8.380 nan 0.000 0.422 322 T N -0.738 114.060 114.554 0.405 0.000 2.706 322 T HA -0.104 4.239 4.350 -0.012 0.000 0.255 322 T C 1.382 176.283 174.700 0.335 0.000 1.048 322 T CA 0.721 63.051 62.100 0.384 0.000 1.153 322 T CB -0.644 68.477 68.868 0.421 0.000 0.865 322 T HN 0.390 nan 8.240 nan 0.000 0.414 323 W N 1.965 123.383 121.300 0.196 0.000 2.358 323 W HA -0.004 4.649 4.660 -0.012 0.000 0.303 323 W C 2.409 178.961 176.519 0.054 0.000 1.208 323 W CA 1.334 58.763 57.345 0.140 0.000 1.274 323 W CB -0.697 28.904 29.460 0.234 0.000 1.138 323 W HN 0.299 nan 8.180 nan 0.000 0.515 324 G N 0.063 109.033 108.800 0.283 0.000 2.402 324 G HA2 -0.192 3.760 3.960 -0.012 0.000 0.216 324 G HA3 -0.192 3.760 3.960 -0.012 0.000 0.216 324 G C 1.660 176.482 174.900 -0.131 0.000 1.162 324 G CA 1.045 46.125 45.100 -0.032 0.000 0.777 324 G HN 0.494 nan 8.290 nan 0.000 0.539 325 G N 0.736 109.538 108.800 0.004 0.000 2.418 325 G HA2 -0.191 3.762 3.960 -0.012 0.000 0.217 325 G HA3 -0.191 3.762 3.960 -0.012 0.000 0.217 325 G C 1.893 176.731 174.900 -0.102 0.000 1.158 325 G CA 0.965 46.083 45.100 0.030 0.000 0.771 325 G HN 0.412 nan 8.290 nan 0.000 0.545 326 M N 0.076 119.548 119.600 -0.214 0.000 2.159 326 M HA 0.001 4.473 4.480 -0.012 0.000 0.263 326 M C 2.482 178.476 176.300 -0.510 0.000 1.063 326 M CA 1.448 56.444 55.300 -0.507 0.000 1.110 326 M CB -0.177 32.057 32.600 -0.610 0.000 1.374 326 M HN 0.209 nan 8.290 nan 0.000 0.411 327 K N 1.053 121.127 120.400 -0.542 0.000 2.152 327 K HA -0.152 4.160 4.320 -0.012 0.000 0.206 327 K C 1.552 178.016 176.600 -0.226 0.000 1.048 327 K CA 1.307 57.285 56.287 -0.514 0.000 0.933 327 K CB -0.056 31.980 32.500 -0.775 0.000 0.721 327 K HN 0.321 nan 8.250 nan 0.000 0.447 328 I N 0.398 120.877 120.570 -0.152 0.000 2.235 328 I HA -0.211 3.951 4.170 -0.012 0.000 0.241 328 I C 2.243 178.377 176.117 0.028 0.000 1.085 328 I CA 0.323 61.604 61.300 -0.032 0.000 1.378 328 I CB -0.177 37.826 38.000 0.006 0.000 1.076 328 I HN 0.165 nan 8.210 nan 0.000 0.415 329 L N 0.421 121.652 121.223 0.014 0.000 2.005 329 L HA -0.175 4.157 4.340 -0.012 0.000 0.207 329 L C 2.293 179.313 176.870 0.250 0.000 1.072 329 L CA 2.017 56.919 54.840 0.103 0.000 0.744 329 L CB -0.691 41.407 42.059 0.065 0.000 0.895 329 L HN 0.002 nan 8.230 nan 0.000 0.433 330 F N 0.275 120.189 119.950 -0.060 0.000 2.102 330 F HA -0.054 4.466 4.527 -0.012 0.000 0.298 330 F C -0.143 175.714 175.800 0.094 0.000 1.105 330 F CA 1.033 58.986 58.000 -0.078 0.000 1.239 330 F CB -2.591 36.216 39.000 -0.322 0.000 0.991 330 F HN 0.188 nan 8.300 nan 0.000 0.474 331 P HA -0.144 nan 4.420 nan 0.000 0.216 331 P C 1.086 178.427 177.300 0.068 0.000 1.150 331 P CA 1.802 65.014 63.100 0.187 0.000 0.837 331 P CB -0.212 31.629 31.700 0.235 0.000 0.786 332 N N -1.155 117.607 118.700 0.105 0.000 2.104 332 N HA -0.124 4.608 4.740 -0.012 0.000 0.190 332 N C 1.723 177.269 175.510 0.060 0.000 1.024 332 N CA 1.119 54.217 53.050 0.081 0.000 0.853 332 N CB -0.359 38.193 38.487 0.108 0.000 1.008 332 N HN 0.131 nan 8.380 nan 0.000 0.424 333 M N 0.194 119.857 119.600 0.104 0.000 2.132 333 M HA -0.111 4.362 4.480 -0.012 0.000 0.263 333 M C 2.130 178.460 176.300 0.049 0.000 1.065 333 M CA 1.031 56.392 55.300 0.102 0.000 1.122 333 M CB -0.108 32.597 32.600 0.175 0.000 1.365 333 M HN 0.005 nan 8.290 nan 0.000 0.411 334 V N 0.839 120.756 119.914 0.006 0.000 2.295 334 V HA -0.308 3.804 4.120 -0.012 0.000 0.246 334 V C 2.371 178.457 176.094 -0.013 0.000 1.049 334 V CA 2.024 64.263 62.300 -0.102 0.000 1.024 334 V CB -0.830 30.706 31.823 -0.478 0.000 0.648 334 V HN 0.488 nan 8.190 nan 0.000 0.447 335 K N -0.151 120.208 120.400 -0.067 0.000 2.020 335 K HA -0.239 4.073 4.320 -0.012 0.000 0.212 335 K C 2.437 178.965 176.600 -0.120 0.000 1.050 335 K CA 1.620 57.869 56.287 -0.063 0.000 0.929 335 K CB -0.114 32.357 32.500 -0.050 0.000 0.714 335 K HN 0.242 nan 8.250 nan 0.000 0.443 336 R N 0.513 120.882 120.500 -0.218 0.000 2.073 336 R HA -0.008 4.324 4.340 -0.012 0.000 0.229 336 R C 2.414 178.344 176.300 -0.617 0.000 1.120 336 R CA 1.197 56.953 56.100 -0.574 0.000 0.967 336 R CB -0.641 29.162 30.300 -0.827 0.000 0.862 336 R HN 0.375 nan 8.270 nan 0.000 0.436 337 I N 0.172 120.593 120.570 -0.248 0.000 2.252 337 I HA -0.155 4.008 4.170 -0.012 0.000 0.245 337 I C 2.499 178.701 176.117 0.142 0.000 1.102 337 I CA 1.430 62.742 61.300 0.020 0.000 1.385 337 I CB -0.784 37.360 38.000 0.240 0.000 1.064 337 I HN 0.225 nan 8.210 nan 0.000 0.414 338 G N 0.971 109.868 108.800 0.162 0.000 2.476 338 G HA2 -0.259 3.693 3.960 -0.012 0.000 0.218 338 G HA3 -0.259 3.693 3.960 -0.012 0.000 0.218 338 G C 1.793 176.648 174.900 -0.074 0.000 1.164 338 G CA 0.576 45.712 45.100 0.059 0.000 0.768 338 G HN 0.307 nan 8.290 nan 0.000 0.560 339 R N 0.491 120.915 120.500 -0.127 0.000 2.193 339 R HA 0.052 4.384 4.340 -0.012 0.000 0.229 339 R C 2.867 179.044 176.300 -0.205 0.000 1.110 339 R CA 0.813 56.804 56.100 -0.181 0.000 0.988 339 R CB -0.262 29.914 30.300 -0.206 0.000 0.871 339 R HN 0.373 nan 8.270 nan 0.000 0.458 340 A N 0.901 123.605 122.820 -0.193 0.000 2.067 340 A HA 0.146 4.459 4.320 -0.012 0.000 0.219 340 A C 1.031 178.484 177.584 -0.217 0.000 1.158 340 A CA 1.131 53.096 52.037 -0.121 0.000 0.661 340 A CB -0.255 18.764 19.000 0.032 0.000 0.801 340 A HN 0.470 nan 8.150 nan 0.000 0.452 341 G N -2.721 105.831 108.800 -0.414 0.000 2.663 341 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.686 341 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.686 341 G C 0.039 174.484 174.900 -0.759 0.000 1.288 341 G CA 0.071 44.830 45.100 -0.567 0.000 0.836 341 G HN 0.541 nan 8.290 nan 0.000 0.584 342 H N 0.022 118.765 119.070 -0.546 0.000 2.462 342 H HA -0.040 4.509 4.556 -0.013 0.000 0.292 342 H C 2.689 177.860 175.328 -0.262 0.000 1.049 342 H CA 1.275 57.049 56.048 -0.457 0.000 1.334 342 H CB 0.250 29.880 29.762 -0.219 0.000 1.404 342 H HN 0.345 nan 8.280 nan 0.000 0.544 343 Q N 0.563 120.298 119.800 -0.107 0.000 2.084 343 Q HA -0.105 4.228 4.340 -0.012 0.000 0.202 343 Q C 2.641 178.586 176.000 -0.093 0.000 0.978 343 Q CA 0.863 56.618 55.803 -0.079 0.000 0.844 343 Q CB -0.369 28.324 28.738 -0.075 0.000 0.898 343 Q HN 0.360 nan 8.270 nan 0.000 0.426 344 V N 0.649 120.489 119.914 -0.124 0.000 2.343 344 V HA -0.269 3.843 4.120 -0.012 0.000 0.247 344 V C 2.053 178.078 176.094 -0.114 0.000 1.051 344 V CA 1.880 64.122 62.300 -0.096 0.000 1.036 344 V CB -0.752 31.041 31.823 -0.051 0.000 0.654 344 V HN 0.473 nan 8.190 nan 0.000 0.451 345 H N 0.069 118.997 119.070 -0.237 0.000 2.319 345 H HA -0.159 4.389 4.556 -0.013 0.000 0.299 345 H C 2.360 177.461 175.328 -0.378 0.000 1.092 345 H CA 1.456 57.266 56.048 -0.398 0.000 1.302 345 H CB -0.005 29.733 29.762 -0.040 0.000 1.373 345 H HN 0.407 nan 8.280 nan 0.000 0.497 346 N N 0.832 119.507 118.700 -0.041 0.000 2.120 346 N HA -0.106 4.627 4.740 -0.012 0.000 0.188 346 N C 1.915 177.364 175.510 -0.102 0.000 1.024 346 N CA 0.901 53.920 53.050 -0.051 0.000 0.852 346 N CB -0.253 38.219 38.487 -0.024 0.000 1.003 346 N HN 0.342 nan 8.380 nan 0.000 0.424 347 R N 0.397 120.825 120.500 -0.120 0.000 2.081 347 R HA 0.021 4.354 4.340 -0.012 0.000 0.235 347 R C 2.243 178.445 176.300 -0.164 0.000 1.131 347 R CA 0.791 56.821 56.100 -0.117 0.000 0.960 347 R CB -0.417 29.824 30.300 -0.098 0.000 0.856 347 R HN 0.201 nan 8.270 nan 0.000 0.436 348 L N 0.084 121.131 121.223 -0.293 0.000 2.017 348 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 348 L C 2.704 179.407 176.870 -0.277 0.000 1.073 348 L CA 1.328 55.937 54.840 -0.384 0.000 0.745 348 L CB -0.603 40.968 42.059 -0.814 0.000 0.894 348 L HN 0.262 nan 8.230 nan 0.000 0.432 349 A N -0.012 122.647 122.820 -0.269 0.000 1.883 349 A HA -0.265 4.048 4.320 -0.012 0.000 0.217 349 A C 2.154 179.716 177.584 -0.036 0.000 1.186 349 A CA 2.042 54.056 52.037 -0.038 0.000 0.624 349 A CB -0.536 18.487 19.000 0.039 0.000 0.822 349 A HN 0.477 nan 8.150 nan 0.000 0.444 350 E N -0.810 119.355 120.200 -0.058 0.000 2.051 350 E HA -0.203 4.140 4.350 -0.012 0.000 0.192 350 E C 2.120 178.697 176.600 -0.038 0.000 0.991 350 E CA 1.224 57.600 56.400 -0.040 0.000 0.799 350 E CB -0.154 29.521 29.700 -0.042 0.000 0.748 350 E HN 0.828 nan 8.360 nan 0.000 0.449 351 E N 0.949 121.117 120.200 -0.052 0.000 2.031 351 E HA -0.215 4.128 4.350 -0.012 0.000 0.193 351 E C 2.109 178.692 176.600 -0.029 0.000 0.994 351 E CA 1.078 57.453 56.400 -0.041 0.000 0.800 351 E CB -0.073 29.597 29.700 -0.051 0.000 0.752 351 E HN 0.202 nan 8.360 nan 0.000 0.447 352 I N 0.527 121.079 120.570 -0.030 0.000 2.179 352 I HA -0.281 3.881 4.170 -0.012 0.000 0.242 352 I C 2.783 178.895 176.117 -0.009 0.000 1.088 352 I CA 1.333 62.625 61.300 -0.013 0.000 1.357 352 I CB -0.213 37.790 38.000 0.006 0.000 1.051 352 I HN 0.080 nan 8.210 nan 0.000 0.409 353 R N 0.420 120.914 120.500 -0.010 0.000 2.092 353 R HA -0.122 4.210 4.340 -0.012 0.000 0.231 353 R C 2.547 178.841 176.300 -0.010 0.000 1.119 353 R CA 1.712 57.806 56.100 -0.011 0.000 0.970 353 R CB -0.405 29.887 30.300 -0.013 0.000 0.864 353 R HN 0.471 nan 8.270 nan 0.000 0.440 354 S N 0.163 115.856 115.700 -0.012 0.000 2.406 354 S HA -0.059 4.404 4.470 -0.012 0.000 0.228 354 S C 2.107 176.703 174.600 -0.006 0.000 1.020 354 S CA 0.940 59.134 58.200 -0.010 0.000 0.965 354 S CB -0.325 62.867 63.200 -0.013 0.000 0.798 354 S HN 0.039 nan 8.310 nan 0.000 0.488 355 V N 2.154 122.064 119.914 -0.006 0.000 2.307 355 V HA -0.064 4.049 4.120 -0.012 0.000 0.245 355 V C 2.468 178.564 176.094 0.004 0.000 1.045 355 V CA 1.731 64.031 62.300 -0.001 0.000 1.024 355 V CB -0.722 31.100 31.823 -0.000 0.000 0.651 355 V HN 0.472 nan 8.190 nan 0.000 0.449 356 I N -0.001 120.571 120.570 0.004 0.000 2.264 356 I HA -0.292 3.870 4.170 -0.012 0.000 0.248 356 I C 2.568 178.689 176.117 0.006 0.000 1.111 356 I CA 1.862 63.168 61.300 0.009 0.000 1.382 356 I CB -0.391 37.614 38.000 0.008 0.000 1.060 356 I HN 0.283 nan 8.210 nan 0.000 0.418 357 K N 0.977 121.377 120.400 0.000 0.000 2.057 357 K HA -0.201 4.111 4.320 -0.012 0.000 0.206 357 K C 2.337 178.937 176.600 -0.000 0.000 1.050 357 K CA 1.811 58.097 56.287 -0.001 0.000 0.935 357 K CB -0.109 32.389 32.500 -0.004 0.000 0.715 357 K HN 0.354 nan 8.250 nan 0.000 0.439 358 S N 0.283 115.983 115.700 0.000 0.000 2.419 358 S HA -0.156 4.306 4.470 -0.012 0.000 0.235 358 S C 1.460 176.062 174.600 0.002 0.000 1.019 358 S CA 1.279 59.480 58.200 0.001 0.000 0.982 358 S CB -0.356 62.844 63.200 0.001 0.000 0.789 358 S HN 0.370 nan 8.310 nan 0.000 0.490 359 N N 0.733 119.436 118.700 0.004 0.000 2.276 359 N HA 0.177 4.910 4.740 -0.012 0.000 0.212 359 N C 0.764 176.277 175.510 0.005 0.000 1.127 359 N CA 0.497 53.550 53.050 0.005 0.000 0.834 359 N CB -0.074 38.419 38.487 0.011 0.000 1.014 359 N HN 0.665 nan 8.380 nan 0.000 0.491 360 G N 0.407 109.209 108.800 0.004 0.000 2.198 360 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.260 360 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.260 360 G C 0.869 175.772 174.900 0.006 0.000 1.025 360 G CA 0.368 45.470 45.100 0.003 0.000 0.769 360 G HN 0.610 nan 8.290 nan 0.000 0.507 361 G N -1.602 107.203 108.800 0.008 0.000 2.189 361 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.267 361 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.267 361 G C 0.112 175.025 174.900 0.022 0.000 0.975 361 G CA 0.848 45.956 45.100 0.012 0.000 0.644 361 G HN 0.938 nan 8.290 nan 0.000 0.537 362 E N 0.000 120.213 120.200 0.022 0.000 2.115 362 E HA 0.422 4.764 4.350 -0.012 0.000 0.282 362 E C -0.012 176.615 176.600 0.046 0.000 0.987 362 E CA -0.816 55.601 56.400 0.029 0.000 0.797 362 E CB 1.666 31.371 29.700 0.010 0.000 1.086 362 E HN 0.275 nan 8.360 nan 0.000 0.397 363 L N 4.187 125.463 121.223 0.089 0.000 2.313 363 L HA 0.202 4.534 4.340 -0.012 0.000 0.282 363 L C 0.012 176.981 176.870 0.166 0.000 1.092 363 L CA 0.383 55.317 54.840 0.156 0.000 0.831 363 L CB 0.451 42.634 42.059 0.207 0.000 1.159 363 L HN 0.518 nan 8.230 nan 0.000 0.442 364 T N 1.165 115.784 114.554 0.109 0.000 2.865 364 T HA 0.323 4.666 4.350 -0.012 0.000 0.294 364 T C 0.778 175.499 174.700 0.035 0.000 1.119 364 T CA -0.603 61.434 62.100 -0.104 0.000 1.007 364 T CB 1.031 69.831 68.868 -0.113 0.000 1.225 364 T HN 0.560 nan 8.240 nan 0.000 0.515 365 M N 1.384 120.931 119.600 -0.088 0.000 2.117 365 M HA 0.139 4.611 4.480 -0.012 0.000 0.262 365 M C 2.228 178.560 176.300 0.054 0.000 1.065 365 M CA 2.545 57.896 55.300 0.084 0.000 1.114 365 M CB -1.061 31.554 32.600 0.025 0.000 1.361 365 M HN 0.920 nan 8.290 nan 0.000 0.408 366 G N -0.904 107.901 108.800 0.008 0.000 2.442 366 G HA2 -0.168 3.784 3.960 -0.012 0.000 0.219 366 G HA3 -0.168 3.784 3.960 -0.012 0.000 0.219 366 G C 1.540 176.454 174.900 0.023 0.000 1.141 366 G CA 0.959 46.066 45.100 0.012 0.000 0.763 366 G HN 0.648 nan 8.290 nan 0.000 0.554 367 A N 0.874 123.711 122.820 0.029 0.000 1.902 367 A HA 0.024 4.337 4.320 -0.012 0.000 0.217 367 A C 2.384 179.990 177.584 0.036 0.000 1.181 367 A CA 1.306 53.363 52.037 0.033 0.000 0.623 367 A CB -0.357 18.669 19.000 0.043 0.000 0.818 367 A HN 0.391 nan 8.150 nan 0.000 0.443 368 I N -0.277 120.326 120.570 0.055 0.000 2.361 368 I HA -0.208 3.954 4.170 -0.012 0.000 0.251 368 I C 2.139 178.266 176.117 0.017 0.000 1.133 368 I CA 1.084 62.403 61.300 0.031 0.000 1.413 368 I CB -0.412 37.612 38.000 0.041 0.000 1.073 368 I HN 0.269 nan 8.210 nan 0.000 0.424 369 E N 1.133 121.350 120.200 0.029 0.000 2.265 369 E HA -0.196 4.146 4.350 -0.012 0.000 0.196 369 E C 1.926 178.541 176.600 0.025 0.000 0.996 369 E CA 1.013 57.431 56.400 0.029 0.000 0.832 369 E CB -0.154 29.566 29.700 0.034 0.000 0.756 369 E HN 0.494 nan 8.360 nan 0.000 0.491 370 K N -0.274 120.137 120.400 0.019 0.000 2.365 370 K HA 0.132 4.445 4.320 -0.012 0.000 0.197 370 K C 0.757 177.362 176.600 0.009 0.000 1.042 370 K CA 0.149 56.445 56.287 0.014 0.000 0.987 370 K CB 0.133 32.639 32.500 0.011 0.000 0.779 370 K HN 0.065 nan 8.250 nan 0.000 0.484 371 M N 1.651 121.253 119.600 0.003 0.000 3.422 371 M HA 0.054 4.527 4.480 -0.012 0.000 0.248 371 M C 0.314 176.611 176.300 -0.004 0.000 1.433 371 M CA 0.141 55.436 55.300 -0.008 0.000 1.592 371 M CB 0.329 32.917 32.600 -0.020 0.000 1.078 371 M HN 0.063 nan 8.290 nan 0.000 0.578 372 E N 0.815 121.020 120.200 0.009 0.000 2.058 372 E HA -0.226 4.116 4.350 -0.012 0.000 0.194 372 E C 1.773 178.390 176.600 0.029 0.000 0.997 372 E CA 1.162 57.579 56.400 0.029 0.000 0.801 372 E CB 0.018 29.737 29.700 0.032 0.000 0.746 372 E HN 0.540 nan 8.360 nan 0.000 0.450 373 L N 1.151 122.376 121.223 0.003 0.000 2.056 373 L HA -0.127 4.205 4.340 -0.012 0.000 0.207 373 L C 2.256 179.118 176.870 -0.012 0.000 1.078 373 L CA 1.876 56.713 54.840 -0.006 0.000 0.749 373 L CB -0.717 41.321 42.059 -0.035 0.000 0.901 373 L HN 0.026 nan 8.230 nan 0.000 0.433 374 T N -0.313 114.222 114.554 -0.031 0.000 2.684 374 T HA -0.223 4.119 4.350 -0.012 0.000 0.267 374 T C 1.892 176.549 174.700 -0.070 0.000 1.036 374 T CA 1.817 63.891 62.100 -0.045 0.000 1.148 374 T CB -0.184 68.653 68.868 -0.052 0.000 0.863 374 T HN 0.337 nan 8.240 nan 0.000 0.436 375 K N 0.845 121.199 120.400 -0.077 0.000 2.063 375 K HA -0.075 4.238 4.320 -0.012 0.000 0.208 375 K C 2.785 179.306 176.600 -0.132 0.000 1.048 375 K CA 1.427 57.613 56.287 -0.169 0.000 0.928 375 K CB -0.310 32.147 32.500 -0.071 0.000 0.713 375 K HN 0.219 nan 8.250 nan 0.000 0.442 376 S N 0.580 116.325 115.700 0.075 0.000 2.368 376 S HA -0.088 4.375 4.470 -0.012 0.000 0.224 376 S C 2.031 176.744 174.600 0.189 0.000 1.029 376 S CA 0.847 59.205 58.200 0.262 0.000 0.988 376 S CB -0.104 63.230 63.200 0.224 0.000 0.838 376 S HN 0.069 nan 8.310 nan 0.000 0.462 377 V N 1.554 121.509 119.914 0.069 0.000 2.407 377 V HA -0.117 3.995 4.120 -0.012 0.000 0.248 377 V C 2.474 178.632 176.094 0.108 0.000 1.055 377 V CA 1.736 64.082 62.300 0.076 0.000 1.049 377 V CB -0.637 31.250 31.823 0.106 0.000 0.662 377 V HN 0.421 nan 8.190 nan 0.000 0.455 378 V N -1.154 118.758 119.914 -0.003 0.000 2.295 378 V HA -0.255 3.858 4.120 -0.012 0.000 0.246 378 V C 2.238 178.313 176.094 -0.031 0.000 1.049 378 V CA 1.987 64.246 62.300 -0.068 0.000 1.024 378 V CB -0.758 30.926 31.823 -0.233 0.000 0.648 378 V HN 0.507 nan 8.190 nan 0.000 0.447 379 Y N 0.558 120.841 120.300 -0.028 0.000 2.224 379 Y HA -0.190 4.353 4.550 -0.013 0.000 0.289 379 Y C 2.539 178.459 175.900 0.033 0.000 1.146 379 Y CA 1.591 59.603 58.100 -0.147 0.000 1.182 379 Y CB -0.602 37.532 38.460 -0.544 0.000 0.983 379 Y HN 0.324 nan 8.280 nan 0.000 0.524 380 E N -0.549 119.853 120.200 0.336 0.000 2.150 380 E HA -0.140 4.202 4.350 -0.012 0.000 0.193 380 E C 2.128 178.880 176.600 0.254 0.000 0.985 380 E CA 1.300 57.827 56.400 0.213 0.000 0.814 380 E CB -0.492 29.047 29.700 -0.268 0.000 0.752 380 E HN 0.402 nan 8.360 nan 0.000 0.466 381 C N -0.075 119.443 119.300 0.362 0.000 2.429 381 C HA -0.055 4.397 4.460 -0.012 0.000 0.277 381 C C 2.551 177.711 174.990 0.284 0.000 1.262 381 C CA 0.660 59.937 59.018 0.432 0.000 1.733 381 C CB -1.072 26.844 27.740 0.293 0.000 2.010 381 C HN 0.455 nan 8.230 nan 0.000 0.483 382 L N 0.171 121.501 121.223 0.179 0.000 2.141 382 L HA -0.111 4.221 4.340 -0.012 0.000 0.209 382 L C 2.873 179.869 176.870 0.209 0.000 1.094 382 L CA 1.280 56.197 54.840 0.128 0.000 0.763 382 L CB -0.694 41.365 42.059 0.001 0.000 0.908 382 L HN 0.353 nan 8.230 nan 0.000 0.437 383 R N -0.154 120.476 120.500 0.216 0.000 2.062 383 R HA -0.177 4.155 4.340 -0.012 0.000 0.229 383 R C 2.392 178.757 176.300 0.109 0.000 1.128 383 R CA 1.532 57.719 56.100 0.144 0.000 0.960 383 R CB -0.294 30.073 30.300 0.113 0.000 0.855 383 R HN 0.200 nan 8.270 nan 0.000 0.432 384 F N 0.860 120.857 119.950 0.079 0.000 2.186 384 F HA -0.035 4.485 4.527 -0.013 0.000 0.299 384 F C 0.634 176.489 175.800 0.090 0.000 1.090 384 F CA 1.202 59.259 58.000 0.096 0.000 1.307 384 F CB 0.367 39.520 39.000 0.255 0.000 1.019 384 F HN 0.023 nan 8.300 nan 0.000 0.489 385 E N 0.559 120.915 120.200 0.260 0.000 3.117 385 E HA 0.244 4.587 4.350 -0.012 0.000 0.262 385 E C -2.592 174.089 176.600 0.136 0.000 1.202 385 E CA -2.450 54.055 56.400 0.175 0.000 0.853 385 E CB 0.662 30.534 29.700 0.288 0.000 1.426 385 E HN -0.065 nan 8.360 nan 0.000 0.387 386 P HA -0.015 nan 4.420 nan 0.000 0.261 386 P C -2.149 175.233 177.300 0.136 0.000 1.183 386 P CA -0.812 62.366 63.100 0.130 0.000 0.761 386 P CB 0.534 32.270 31.700 0.060 0.000 0.785 387 P HA -0.090 nan 4.420 nan 0.000 0.218 387 P C -0.031 177.366 177.300 0.161 0.000 1.149 387 P CA 1.230 64.418 63.100 0.146 0.000 0.817 387 P CB 0.274 32.053 31.700 0.131 0.000 0.785 388 V N 0.547 120.582 119.914 0.201 0.000 2.350 388 V HA 0.142 4.255 4.120 -0.012 0.000 0.285 388 V C 1.400 177.597 176.094 0.171 0.000 1.014 388 V CA 0.008 62.425 62.300 0.195 0.000 0.831 388 V CB 0.958 32.914 31.823 0.222 0.000 1.000 388 V HN 0.097 nan 8.190 nan 0.000 0.433 389 T N 1.035 115.686 114.554 0.162 0.000 3.057 389 T HA 0.270 4.613 4.350 -0.012 0.000 0.254 389 T C 0.707 175.485 174.700 0.129 0.000 1.094 389 T CA 0.604 62.743 62.100 0.065 0.000 1.088 389 T CB 0.354 69.254 68.868 0.053 0.000 0.934 389 T HN 0.731 nan 8.240 nan 0.000 0.497 390 A N 1.301 124.267 122.820 0.242 0.000 2.267 390 A HA 0.741 5.054 4.320 -0.012 0.000 0.315 390 A C -0.670 177.025 177.584 0.185 0.000 1.297 390 A CA -0.728 51.477 52.037 0.279 0.000 0.865 390 A CB 0.800 20.140 19.000 0.566 0.000 1.165 390 A HN 0.347 nan 8.150 nan 0.000 0.513 391 Q N 0.845 120.603 119.800 -0.070 0.000 2.337 391 Q HA 0.654 4.986 4.340 -0.012 0.000 0.266 391 Q C -1.602 174.275 176.000 -0.206 0.000 1.023 391 Q CA -0.065 55.734 55.803 -0.007 0.000 0.829 391 Q CB 2.043 30.778 28.738 -0.005 0.000 1.306 391 Q HN 0.729 nan 8.270 nan 0.000 0.449 392 Y N -0.377 119.922 120.300 -0.001 0.000 2.562 392 Y HA 0.897 5.440 4.550 -0.012 0.000 0.343 392 Y C 0.512 176.396 175.900 -0.027 0.000 1.025 392 Y CA -0.972 57.137 58.100 0.015 0.000 1.082 392 Y CB 2.730 41.248 38.460 0.097 0.000 1.264 392 Y HN 0.659 nan 8.280 nan 0.000 0.478 393 G N 1.395 110.266 108.800 0.119 0.000 2.759 393 G HA2 0.493 4.445 3.960 -0.012 0.000 0.297 393 G HA3 0.493 4.445 3.960 -0.012 0.000 0.297 393 G C -2.232 172.698 174.900 0.051 0.000 1.434 393 G CA -1.054 44.081 45.100 0.058 0.000 0.980 393 G HN 0.534 nan 8.290 nan 0.000 0.531 394 R N 1.373 121.898 120.500 0.042 0.000 2.294 394 R HA 0.633 4.965 4.340 -0.012 0.000 0.319 394 R C 0.532 176.838 176.300 0.009 0.000 0.984 394 R CA -0.455 55.663 56.100 0.030 0.000 0.861 394 R CB 1.116 31.433 30.300 0.029 0.000 1.104 394 R HN 0.741 nan 8.270 nan 0.000 0.451 395 A N 4.137 126.959 122.820 0.004 0.000 2.548 395 A HA 0.033 4.346 4.320 -0.012 0.000 0.247 395 A C 0.531 178.115 177.584 -0.000 0.000 1.067 395 A CA 0.260 52.295 52.037 -0.004 0.000 0.757 395 A CB 0.301 19.299 19.000 -0.002 0.000 0.996 395 A HN 0.966 nan 8.150 nan 0.000 0.504 396 K N 0.860 121.258 120.400 -0.003 0.000 2.305 396 K HA -0.008 4.304 4.320 -0.012 0.000 0.199 396 K C 0.501 177.100 176.600 -0.001 0.000 1.047 396 K CA 1.343 57.628 56.287 -0.002 0.000 0.976 396 K CB 0.015 32.512 32.500 -0.004 0.000 0.765 396 K HN 0.880 nan 8.250 nan 0.000 0.474 397 K N -0.379 120.021 120.400 -0.001 0.000 2.571 397 K HA 0.228 4.541 4.320 -0.012 0.000 0.289 397 K C -1.697 174.905 176.600 0.002 0.000 1.028 397 K CA -1.000 55.287 56.287 0.000 0.000 0.895 397 K CB 0.811 33.311 32.500 -0.000 0.000 1.534 397 K HN -0.324 nan 8.250 nan 0.000 0.421 398 D N 1.262 121.664 120.400 0.004 0.000 2.458 398 D HA 0.220 4.853 4.640 -0.012 0.000 0.243 398 D C -0.357 175.945 176.300 0.005 0.000 1.146 398 D CA 0.348 54.352 54.000 0.006 0.000 0.877 398 D CB 0.372 41.176 40.800 0.007 0.000 1.176 398 D HN 0.343 nan 8.370 nan 0.000 0.461 399 L N 1.052 122.280 121.223 0.007 0.000 2.354 399 L HA 0.529 4.862 4.340 -0.012 0.000 0.264 399 L C -0.523 176.356 176.870 0.015 0.000 1.008 399 L CA -1.265 53.579 54.840 0.005 0.000 0.819 399 L CB 2.112 44.170 42.059 -0.002 0.000 1.339 399 L HN -0.014 nan 8.230 nan 0.000 0.420 400 V N 3.186 123.107 119.914 0.011 0.000 2.334 400 V HA 0.420 4.532 4.120 -0.012 0.000 0.281 400 V C -0.010 176.097 176.094 0.023 0.000 1.016 400 V CA -0.276 62.035 62.300 0.018 0.000 0.832 400 V CB 1.491 33.315 31.823 0.002 0.000 0.999 400 V HN 0.470 nan 8.190 nan 0.000 0.439 401 I N 4.400 125.004 120.570 0.058 0.000 2.321 401 I HA 0.371 4.534 4.170 -0.012 0.000 0.291 401 I C 0.371 176.547 176.117 0.099 0.000 0.998 401 I CA -0.311 61.024 61.300 0.059 0.000 1.227 401 I CB 1.279 39.313 38.000 0.057 0.000 1.368 401 I HN 0.615 nan 8.210 nan 0.000 0.466 402 E N 4.541 124.765 120.200 0.039 0.000 2.227 402 E HA 0.317 4.659 4.350 -0.012 0.000 0.282 402 E C -0.503 176.115 176.600 0.029 0.000 1.015 402 E CA -0.227 56.189 56.400 0.026 0.000 0.823 402 E CB 2.018 31.711 29.700 -0.013 0.000 1.081 402 E HN 0.520 nan 8.360 nan 0.000 0.396 403 S N 0.826 116.574 115.700 0.079 0.000 2.713 403 S HA 0.171 4.634 4.470 -0.012 0.000 0.296 403 S C 1.000 175.563 174.600 -0.062 0.000 1.114 403 S CA -0.544 57.671 58.200 0.025 0.000 0.997 403 S CB 0.538 63.895 63.200 0.262 0.000 1.249 403 S HN 0.590 nan 8.310 nan 0.000 0.534 404 H N 0.755 119.877 119.070 0.087 0.000 2.389 404 H HA 0.060 4.609 4.556 -0.012 0.000 0.299 404 H C 0.447 175.797 175.328 0.037 0.000 1.081 404 H CA 1.489 57.567 56.048 0.049 0.000 1.345 404 H CB 0.125 29.912 29.762 0.042 0.000 1.393 404 H HN 0.532 nan 8.280 nan 0.000 0.520 405 D N -0.821 119.675 120.400 0.161 0.000 2.500 405 D HA 0.397 5.029 4.640 -0.012 0.000 0.217 405 D C 0.285 176.589 176.300 0.007 0.000 1.159 405 D CA 0.211 54.261 54.000 0.084 0.000 0.828 405 D CB 1.356 42.213 40.800 0.096 0.000 1.039 405 D HN 0.206 nan 8.370 nan 0.000 0.512 406 A N 0.310 123.107 122.820 -0.038 0.000 2.599 406 A HA 0.759 5.072 4.320 -0.012 0.000 0.290 406 A C -1.587 175.782 177.584 -0.359 0.000 1.101 406 A CA -0.466 51.421 52.037 -0.249 0.000 0.674 406 A CB 1.450 20.203 19.000 -0.413 0.000 1.277 406 A HN 0.026 nan 8.150 nan 0.000 0.419 407 A N -0.063 122.464 122.820 -0.489 0.000 2.356 407 A HA 0.915 5.228 4.320 -0.012 0.000 0.323 407 A C -1.299 175.923 177.584 -0.603 0.000 1.119 407 A CA -0.399 51.422 52.037 -0.360 0.000 0.790 407 A CB 0.609 19.514 19.000 -0.158 0.000 1.273 407 A HN 0.970 nan 8.150 nan 0.000 0.452 408 F N 0.595 120.533 119.950 -0.019 0.000 2.556 408 F HA 0.458 4.978 4.527 -0.012 0.000 0.314 408 F C 0.334 176.122 175.800 -0.019 0.000 1.106 408 F CA -0.482 57.507 58.000 -0.018 0.000 0.911 408 F CB 2.474 41.462 39.000 -0.020 0.000 1.190 408 F HN 0.420 nan 8.300 nan 0.000 0.448 409 K N 2.819 123.307 120.400 0.146 0.000 2.183 409 K HA 0.664 4.977 4.320 -0.012 0.000 0.274 409 K C -0.912 175.736 176.600 0.080 0.000 1.009 409 K CA -0.799 55.536 56.287 0.081 0.000 0.888 409 K CB 1.963 34.487 32.500 0.041 0.000 1.078 409 K HN 0.510 nan 8.250 nan 0.000 0.459 410 V N -0.150 119.796 119.914 0.054 0.000 2.628 410 V HA 0.511 4.623 4.120 -0.012 0.000 0.306 410 V C -0.534 175.576 176.094 0.026 0.000 1.045 410 V CA -1.112 61.211 62.300 0.038 0.000 0.905 410 V CB 1.720 33.558 31.823 0.024 0.000 0.997 410 V HN 0.529 nan 8.190 nan 0.000 0.436 411 K N 2.635 123.050 120.400 0.025 0.000 2.118 411 K HA 0.667 4.979 4.320 -0.012 0.000 0.267 411 K C 0.433 177.041 176.600 0.014 0.000 0.991 411 K CA 0.071 56.369 56.287 0.019 0.000 0.916 411 K CB 1.859 34.371 32.500 0.020 0.000 1.041 411 K HN 1.180 nan 8.250 nan 0.000 0.455 412 A N 0.684 123.510 122.820 0.009 0.000 2.587 412 A HA 0.283 4.596 4.320 -0.012 0.000 0.235 412 A C 1.262 178.850 177.584 0.007 0.000 1.044 412 A CA 1.388 53.429 52.037 0.006 0.000 0.754 412 A CB -0.706 18.297 19.000 0.004 0.000 0.968 412 A HN 0.945 nan 8.150 nan 0.000 0.509 413 G N 1.248 110.052 108.800 0.007 0.000 2.234 413 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.235 413 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.235 413 G C 0.106 175.013 174.900 0.011 0.000 0.997 413 G CA 0.335 45.439 45.100 0.007 0.000 0.623 413 G HN 0.902 nan 8.290 nan 0.000 0.514 414 E N 0.394 120.604 120.200 0.016 0.000 2.384 414 E HA 0.390 4.733 4.350 -0.012 0.000 0.266 414 E C 0.279 176.898 176.600 0.031 0.000 1.012 414 E CA -0.256 56.159 56.400 0.024 0.000 0.901 414 E CB 0.779 30.497 29.700 0.030 0.000 0.967 414 E HN 0.260 nan 8.360 nan 0.000 0.435 415 M N 4.223 123.851 119.600 0.047 0.000 2.120 415 M HA 0.191 4.663 4.480 -0.012 0.000 0.354 415 M C -1.355 174.998 176.300 0.088 0.000 1.287 415 M CA 0.064 55.415 55.300 0.084 0.000 1.103 415 M CB 0.100 32.768 32.600 0.114 0.000 1.623 415 M HN 0.363 nan 8.290 nan 0.000 0.471 416 L N 5.791 127.049 121.223 0.058 0.000 2.343 416 L HA 0.505 4.837 4.340 -0.012 0.000 0.275 416 L C -1.078 175.779 176.870 -0.021 0.000 1.056 416 L CA -0.805 54.028 54.840 -0.012 0.000 0.804 416 L CB 1.075 43.076 42.059 -0.097 0.000 1.203 416 L HN 0.686 nan 8.230 nan 0.000 0.440 417 Y N 1.067 121.204 120.300 -0.272 0.000 2.457 417 Y HA 0.715 5.258 4.550 -0.012 0.000 0.343 417 Y C -0.378 175.252 175.900 -0.449 0.000 0.994 417 Y CA -0.769 57.040 58.100 -0.485 0.000 1.031 417 Y CB 2.218 40.388 38.460 -0.483 0.000 1.246 417 Y HN 0.504 nan 8.280 nan 0.000 0.449 418 G N 3.754 111.697 108.800 -1.428 0.000 2.566 418 G HA2 0.357 4.310 3.960 -0.012 0.000 0.311 418 G HA3 0.357 4.310 3.960 -0.012 0.000 0.311 418 G C -2.530 171.768 174.900 -1.004 0.000 1.322 418 G CA -0.717 43.751 45.100 -1.054 0.000 0.969 418 G HN 0.643 nan 8.290 nan 0.000 0.490 419 Y N 2.119 121.989 120.300 -0.716 0.000 2.518 419 Y HA 0.236 4.778 4.550 -0.013 0.000 0.344 419 Y C 1.639 177.465 175.900 -0.123 0.000 0.982 419 Y CA -0.491 57.363 58.100 -0.411 0.000 1.234 419 Y CB 1.285 39.352 38.460 -0.655 0.000 1.114 419 Y HN 0.705 nan 8.280 nan 0.000 0.515 420 Q N 5.484 125.098 119.800 -0.310 0.000 2.112 420 Q HA -0.148 4.184 4.340 -0.012 0.000 0.206 420 Q C -0.891 174.805 176.000 -0.506 0.000 0.987 420 Q CA 1.909 57.432 55.803 -0.467 0.000 0.858 420 Q CB -0.519 28.063 28.738 -0.260 0.000 0.905 420 Q HN 0.549 nan 8.270 nan 0.000 0.420 421 P HA -0.165 nan 4.420 nan 0.000 0.218 421 P C 0.788 177.948 177.300 -0.233 0.000 1.146 421 P CA 1.170 64.024 63.100 -0.410 0.000 0.813 421 P CB -0.048 31.371 31.700 -0.469 0.000 0.778 422 L N -1.905 119.225 121.223 -0.156 0.000 2.313 422 L HA 0.013 4.346 4.340 -0.012 0.000 0.214 422 L C 2.295 179.142 176.870 -0.038 0.000 1.119 422 L CA 0.847 55.692 54.840 0.008 0.000 0.809 422 L CB -0.688 41.461 42.059 0.149 0.000 0.933 422 L HN -0.040 nan 8.230 nan 0.000 0.449 423 A N -0.164 122.553 122.820 -0.171 0.000 1.975 423 A HA -0.112 4.201 4.320 -0.012 0.000 0.215 423 A C 2.322 179.873 177.584 -0.056 0.000 1.170 423 A CA 1.614 53.545 52.037 -0.177 0.000 0.656 423 A CB -0.532 18.131 19.000 -0.562 0.000 0.821 423 A HN 0.430 nan 8.150 nan 0.000 0.449 424 T N -3.514 110.986 114.554 -0.091 0.000 3.065 424 T HA 0.138 4.481 4.350 -0.012 0.000 0.252 424 T C 1.297 176.004 174.700 0.011 0.000 1.099 424 T CA 0.295 62.425 62.100 0.050 0.000 1.063 424 T CB -0.112 68.743 68.868 -0.021 0.000 0.948 424 T HN 0.379 nan 8.240 nan 0.000 0.506 425 R N 1.506 121.986 120.500 -0.034 0.000 2.609 425 R HA 0.219 4.552 4.340 -0.012 0.000 0.326 425 R C -0.421 175.921 176.300 0.071 0.000 1.090 425 R CA -0.341 55.738 56.100 -0.036 0.000 1.072 425 R CB 0.106 30.310 30.300 -0.159 0.000 1.330 425 R HN 0.292 nan 8.270 nan 0.000 0.572 426 D N 2.451 122.937 120.400 0.144 0.000 2.346 426 D HA 0.016 4.649 4.640 -0.012 0.000 0.260 426 D C -1.298 175.058 176.300 0.094 0.000 1.252 426 D CA -2.081 51.987 54.000 0.114 0.000 0.895 426 D CB 1.365 42.245 40.800 0.133 0.000 1.097 426 D HN 0.047 nan 8.370 nan 0.000 0.489 427 P HA -0.070 nan 4.420 nan 0.000 0.233 427 P C 0.565 177.829 177.300 -0.061 0.000 1.167 427 P CA 0.609 63.719 63.100 0.017 0.000 0.770 427 P CB 0.322 32.028 31.700 0.009 0.000 0.837 428 K N -0.756 119.551 120.400 -0.154 0.000 2.487 428 K HA 0.170 4.482 4.320 -0.012 0.000 0.192 428 K C 1.655 178.114 176.600 -0.235 0.000 1.027 428 K CA 0.449 56.561 56.287 -0.291 0.000 1.054 428 K CB 0.102 32.162 32.500 -0.734 0.000 0.824 428 K HN 0.257 nan 8.250 nan 0.000 0.510 429 I N -1.126 119.326 120.570 -0.197 0.000 3.812 429 I HA 0.080 4.243 4.170 -0.012 0.000 0.292 429 I C -0.105 175.728 176.117 -0.474 0.000 1.206 429 I CA 0.004 61.065 61.300 -0.399 0.000 1.370 429 I CB 0.608 38.274 38.000 -0.556 0.000 1.328 429 I HN -0.133 nan 8.210 nan 0.000 0.453 430 F N 2.260 122.149 119.950 -0.101 0.000 2.458 430 F HA 0.267 4.786 4.527 -0.013 0.000 0.336 430 F C 0.127 175.891 175.800 -0.061 0.000 1.114 430 F CA -1.497 56.460 58.000 -0.071 0.000 0.987 430 F CB 0.779 39.754 39.000 -0.042 0.000 1.130 430 F HN 0.005 nan 8.300 nan 0.000 0.458 431 D N 1.200 121.674 120.400 0.124 0.000 2.360 431 D HA 0.170 4.802 4.640 -0.012 0.000 0.242 431 D C -0.050 176.294 176.300 0.073 0.000 1.184 431 D CA -0.513 53.526 54.000 0.064 0.000 0.930 431 D CB 0.347 41.160 40.800 0.021 0.000 1.161 431 D HN 0.585 nan 8.370 nan 0.000 0.447 432 R N -0.219 120.308 120.500 0.045 0.000 3.184 432 R HA -0.182 4.150 4.340 -0.012 0.000 0.242 432 R C 0.995 177.336 176.300 0.069 0.000 0.907 432 R CA 0.514 56.641 56.100 0.045 0.000 0.618 432 R CB -1.883 28.429 30.300 0.020 0.000 1.016 432 R HN 0.561 nan 8.270 nan 0.000 0.469 433 A N 0.262 123.132 122.820 0.082 0.000 1.969 433 A HA -0.153 4.160 4.320 -0.012 0.000 0.218 433 A C 1.396 179.026 177.584 0.076 0.000 1.169 433 A CA 1.453 53.539 52.037 0.083 0.000 0.635 433 A CB 0.077 19.136 19.000 0.098 0.000 0.810 433 A HN 0.384 nan 8.150 nan 0.000 0.445 434 D N -0.491 119.978 120.400 0.115 0.000 2.342 434 D HA 0.101 4.733 4.640 -0.012 0.000 0.221 434 D C 0.188 176.742 176.300 0.424 0.000 1.101 434 D CA 0.132 54.246 54.000 0.190 0.000 0.837 434 D CB 0.234 41.105 40.800 0.118 0.000 0.938 434 D HN 0.688 nan 8.370 nan 0.000 0.508 435 E N 0.410 120.811 120.200 0.336 0.000 2.179 435 E HA 0.180 4.523 4.350 -0.012 0.000 0.275 435 E C -1.046 175.660 176.600 0.176 0.000 0.945 435 E CA -0.745 55.790 56.400 0.225 0.000 0.792 435 E CB 1.297 31.052 29.700 0.092 0.000 1.125 435 E HN -0.156 nan 8.360 nan 0.000 0.397 436 F N 5.339 125.128 119.950 -0.267 0.000 2.438 436 F HA 0.270 4.789 4.527 -0.012 0.000 0.360 436 F C -1.062 174.636 175.800 -0.171 0.000 1.118 436 F CA -0.370 57.393 58.000 -0.395 0.000 1.164 436 F CB 0.594 39.167 39.000 -0.711 0.000 1.131 436 F HN 0.149 nan 8.300 nan 0.000 0.527 437 V N 10.042 129.679 119.914 -0.462 0.000 2.284 437 V HA 0.186 4.299 4.120 -0.012 0.000 0.274 437 V C -1.648 174.188 176.094 -0.431 0.000 1.023 437 V CA -1.364 60.746 62.300 -0.317 0.000 0.808 437 V CB 1.101 32.797 31.823 -0.213 0.000 1.035 437 V HN 0.645 nan 8.190 nan 0.000 0.445 438 P HA -0.208 nan 4.420 nan 0.000 0.216 438 P C 1.253 178.470 177.300 -0.139 0.000 1.154 438 P CA 1.235 64.197 63.100 -0.230 0.000 0.865 438 P CB 0.261 31.938 31.700 -0.039 0.000 0.789 439 E N -0.447 119.684 120.200 -0.115 0.000 2.403 439 E HA -0.050 4.292 4.350 -0.012 0.000 0.188 439 E C 1.721 178.263 176.600 -0.095 0.000 1.056 439 E CA -0.015 56.346 56.400 -0.065 0.000 0.892 439 E CB -0.579 29.090 29.700 -0.052 0.000 1.049 439 E HN 0.215 nan 8.360 nan 0.000 0.465 440 R N 0.315 120.691 120.500 -0.206 0.000 2.105 440 R HA -0.105 4.227 4.340 -0.012 0.000 0.239 440 R C 0.590 176.626 176.300 -0.441 0.000 1.135 440 R CA 1.475 57.329 56.100 -0.410 0.000 0.967 440 R CB -0.117 29.753 30.300 -0.715 0.000 0.861 440 R HN 0.131 nan 8.270 nan 0.000 0.442 441 F N -0.087 119.894 119.950 0.051 0.000 2.641 441 F HA 0.224 4.744 4.527 -0.012 0.000 0.302 441 F C 0.028 175.877 175.800 0.083 0.000 1.098 441 F CA -0.453 57.600 58.000 0.090 0.000 1.318 441 F CB 0.676 39.767 39.000 0.152 0.000 1.035 441 F HN -0.266 nan 8.300 nan 0.000 0.551 442 V N 1.056 121.063 119.914 0.155 0.000 2.555 442 V HA 0.591 4.703 4.120 -0.012 0.000 0.286 442 V C 0.730 176.874 176.094 0.084 0.000 1.044 442 V CA 0.058 62.425 62.300 0.111 0.000 1.026 442 V CB 0.220 32.077 31.823 0.056 0.000 0.981 442 V HN 0.550 nan 8.190 nan 0.000 0.480 443 G N 3.884 112.735 108.800 0.085 0.000 2.661 443 G HA2 -0.151 3.801 3.960 -0.012 0.000 0.685 443 G HA3 -0.151 3.801 3.960 -0.012 0.000 0.685 443 G C 0.407 175.347 174.900 0.067 0.000 1.298 443 G CA 0.219 45.355 45.100 0.060 0.000 0.855 443 G HN 0.793 nan 8.290 nan 0.000 0.560 444 E N -0.402 119.828 120.200 0.050 0.000 2.085 444 E HA -0.189 4.153 4.350 -0.012 0.000 0.194 444 E C 2.068 178.699 176.600 0.051 0.000 0.994 444 E CA 1.940 58.368 56.400 0.047 0.000 0.801 444 E CB -0.041 29.679 29.700 0.033 0.000 0.743 444 E HN 0.477 nan 8.360 nan 0.000 0.453 445 E N -0.324 119.902 120.200 0.044 0.000 2.072 445 E HA -0.061 4.281 4.350 -0.012 0.000 0.190 445 E C 1.853 178.491 176.600 0.063 0.000 0.982 445 E CA 1.320 57.745 56.400 0.042 0.000 0.803 445 E CB -0.659 29.055 29.700 0.024 0.000 0.755 445 E HN 0.374 nan 8.360 nan 0.000 0.453 446 G N 0.503 109.345 108.800 0.070 0.000 2.440 446 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.218 446 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.218 446 G C 1.397 176.441 174.900 0.240 0.000 1.154 446 G CA 0.971 46.135 45.100 0.106 0.000 0.767 446 G HN 0.324 nan 8.290 nan 0.000 0.552 447 E N 0.252 120.564 120.200 0.187 0.000 2.204 447 E HA -0.093 4.249 4.350 -0.012 0.000 0.195 447 E C 2.494 179.160 176.600 0.110 0.000 0.990 447 E CA 0.727 57.221 56.400 0.157 0.000 0.821 447 E CB -0.041 29.718 29.700 0.100 0.000 0.750 447 E HN 0.425 nan 8.360 nan 0.000 0.477 448 K N 0.445 120.904 120.400 0.099 0.000 2.147 448 K HA -0.118 4.194 4.320 -0.012 0.000 0.205 448 K C 1.964 178.619 176.600 0.092 0.000 1.049 448 K CA 0.835 57.161 56.287 0.065 0.000 0.936 448 K CB -0.091 32.440 32.500 0.052 0.000 0.722 448 K HN 0.156 nan 8.250 nan 0.000 0.446 449 L N 1.040 122.384 121.223 0.203 0.000 2.456 449 L HA -0.113 4.220 4.340 -0.012 0.000 0.224 449 L C 1.911 179.013 176.870 0.387 0.000 1.148 449 L CA 0.407 55.444 54.840 0.328 0.000 0.825 449 L CB -0.337 41.980 42.059 0.431 0.000 0.937 449 L HN 0.171 nan 8.230 nan 0.000 0.450 450 L N 0.100 121.425 121.223 0.169 0.000 2.265 450 L HA -0.177 4.155 4.340 -0.012 0.000 0.215 450 L C 2.744 179.557 176.870 -0.094 0.000 1.117 450 L CA 0.943 55.715 54.840 -0.113 0.000 0.782 450 L CB -0.476 41.356 42.059 -0.379 0.000 0.914 450 L HN 0.413 nan 8.230 nan 0.000 0.441 451 R N -0.823 119.598 120.500 -0.131 0.000 2.241 451 R HA -0.161 4.171 4.340 -0.012 0.000 0.224 451 R C 1.015 177.153 176.300 -0.270 0.000 1.101 451 R CA 1.453 57.407 56.100 -0.243 0.000 0.995 451 R CB -0.627 29.472 30.300 -0.334 0.000 0.870 451 R HN 0.446 nan 8.270 nan 0.000 0.463 452 H N -0.303 118.827 119.070 0.099 0.000 2.549 452 H HA 0.282 4.830 4.556 -0.013 0.000 0.279 452 H C -0.551 174.955 175.328 0.297 0.000 1.018 452 H CA -0.424 55.720 56.048 0.160 0.000 1.175 452 H CB 1.007 30.771 29.762 0.003 0.000 1.485 452 H HN -0.098 nan 8.280 nan 0.000 0.543 453 V N 2.389 122.472 119.914 0.281 0.000 2.385 453 V HA 0.069 4.182 4.120 -0.012 0.000 0.269 453 V C 0.564 176.723 176.094 0.108 0.000 1.043 453 V CA 0.093 62.516 62.300 0.205 0.000 0.906 453 V CB 1.127 32.984 31.823 0.057 0.000 0.995 453 V HN 0.476 nan 8.190 nan 0.000 0.467 454 L N 4.979 126.271 121.223 0.114 0.000 2.959 454 L HA 0.126 4.459 4.340 -0.012 0.000 0.259 454 L C 1.908 178.770 176.870 -0.015 0.000 1.185 454 L CA -0.138 54.721 54.840 0.032 0.000 0.998 454 L CB -0.047 42.084 42.059 0.121 0.000 1.337 454 L HN 0.874 nan 8.230 nan 0.000 0.555 455 W N 0.964 122.298 121.300 0.056 0.000 2.331 455 W HA -0.199 4.453 4.660 -0.013 0.000 0.291 455 W C 1.555 178.140 176.519 0.110 0.000 1.214 455 W CA 1.296 58.691 57.345 0.084 0.000 1.228 455 W CB -1.063 28.454 29.460 0.096 0.000 1.135 455 W HN 0.372 nan 8.180 nan 0.000 0.537 456 S N 0.888 115.849 115.700 -1.233 0.000 2.650 456 S HA -0.017 4.446 4.470 -0.012 0.000 0.219 456 S C 0.724 175.028 174.600 -0.492 0.000 0.960 456 S CA 0.509 57.933 58.200 -1.294 0.000 0.925 456 S CB -1.090 61.177 63.200 -1.555 0.000 0.775 456 S HN 0.388 nan 8.310 nan 0.000 0.525 457 N N 0.342 118.895 118.700 -0.244 0.000 2.758 457 N HA -0.089 4.644 4.740 -0.012 0.000 0.248 457 N C -0.114 175.036 175.510 -0.599 0.000 1.076 457 N CA 1.078 54.082 53.050 -0.076 0.000 0.696 457 N CB -1.337 37.205 38.487 0.093 0.000 0.979 457 N HN 0.985 nan 8.380 nan 0.000 0.550 458 G N -1.730 106.467 108.800 -1.004 0.000 2.368 458 G HA2 0.462 4.415 3.960 -0.012 0.000 0.293 458 G HA3 0.462 4.415 3.960 -0.012 0.000 0.293 458 G C -3.323 171.103 174.900 -0.790 0.000 1.467 458 G CA -0.757 43.488 45.100 -1.425 0.000 0.804 458 G HN 0.062 nan 8.290 nan 0.000 0.535 459 P HA 0.198 nan 4.420 nan 0.000 0.269 459 P C 0.445 177.611 177.300 -0.223 0.000 1.209 459 P CA -0.035 62.928 63.100 -0.228 0.000 0.776 459 P CB 1.222 32.840 31.700 -0.137 0.000 0.876 460 E N 1.710 121.812 120.200 -0.164 0.000 2.265 460 E HA -0.151 4.192 4.350 -0.012 0.000 0.196 460 E C 1.266 177.800 176.600 -0.109 0.000 0.996 460 E CA 1.793 58.116 56.400 -0.128 0.000 0.832 460 E CB -0.810 28.807 29.700 -0.138 0.000 0.756 460 E HN 0.503 nan 8.360 nan 0.000 0.491 461 T N -2.355 112.126 114.554 -0.121 0.000 3.085 461 T HA 0.062 4.405 4.350 -0.012 0.000 0.263 461 T C 0.631 175.288 174.700 -0.073 0.000 1.127 461 T CA 0.133 62.180 62.100 -0.089 0.000 1.103 461 T CB -0.041 68.772 68.868 -0.091 0.000 0.921 461 T HN 0.045 nan 8.240 nan 0.000 0.510 462 E N 1.256 121.398 120.200 -0.097 0.000 2.250 462 E HA 0.444 4.786 4.350 -0.012 0.000 0.265 462 E C -0.723 175.830 176.600 -0.078 0.000 1.033 462 E CA -0.699 55.648 56.400 -0.088 0.000 0.888 462 E CB 1.234 30.867 29.700 -0.112 0.000 1.151 462 E HN 0.138 nan 8.360 nan 0.000 0.412 463 T N 2.699 117.217 114.554 -0.060 0.000 2.824 463 T HA 0.336 4.679 4.350 -0.012 0.000 0.280 463 T C -2.401 172.279 174.700 -0.033 0.000 0.995 463 T CA -1.663 60.406 62.100 -0.051 0.000 1.009 463 T CB 1.252 70.085 68.868 -0.059 0.000 0.955 463 T HN 0.273 nan 8.240 nan 0.000 0.452 464 P HA 0.255 nan 4.420 nan 0.000 0.271 464 P C -0.319 177.079 177.300 0.163 0.000 1.218 464 P CA -0.168 62.994 63.100 0.104 0.000 0.780 464 P CB 0.506 32.339 31.700 0.222 0.000 0.901 465 T N -2.716 111.984 114.554 0.243 0.000 2.865 465 T HA 0.295 4.638 4.350 -0.012 0.000 0.294 465 T C 1.125 176.014 174.700 0.314 0.000 1.119 465 T CA -0.437 61.826 62.100 0.272 0.000 1.007 465 T CB 0.916 69.867 68.868 0.138 0.000 1.225 465 T HN 0.148 nan 8.240 nan 0.000 0.515 466 V N -0.869 119.218 119.914 0.287 0.000 2.688 466 V HA 0.178 4.291 4.120 -0.012 0.000 0.256 466 V C 2.134 178.393 176.094 0.275 0.000 1.084 466 V CA 1.942 64.363 62.300 0.202 0.000 1.103 466 V CB -1.514 30.389 31.823 0.133 0.000 0.688 466 V HN 1.073 nan 8.190 nan 0.000 0.480 467 G N 1.339 110.250 108.800 0.184 0.000 2.777 467 G HA2 0.077 4.029 3.960 -0.012 0.000 0.211 467 G HA3 0.077 4.029 3.960 -0.012 0.000 0.211 467 G C 0.514 175.462 174.900 0.081 0.000 1.149 467 G CA 0.455 45.624 45.100 0.114 0.000 0.785 467 G HN 0.796 nan 8.290 nan 0.000 0.536 468 N N -1.404 117.372 118.700 0.126 0.000 2.653 468 N HA 0.392 5.124 4.740 -0.012 0.000 0.294 468 N C 0.036 175.614 175.510 0.114 0.000 1.305 468 N CA -0.982 52.117 53.050 0.081 0.000 0.827 468 N CB 0.976 39.499 38.487 0.061 0.000 1.415 468 N HN -0.300 nan 8.380 nan 0.000 0.546 469 K N -0.581 119.867 120.400 0.081 0.000 2.514 469 K HA 0.139 4.452 4.320 -0.012 0.000 0.207 469 K C -0.319 176.331 176.600 0.084 0.000 1.035 469 K CA -0.164 56.187 56.287 0.107 0.000 1.113 469 K CB 0.039 32.587 32.500 0.080 0.000 0.846 469 K HN 0.666 nan 8.250 nan 0.000 0.491 470 Q N 0.782 120.605 119.800 0.039 0.000 2.352 470 Q HA 0.024 4.357 4.340 -0.012 0.000 0.260 470 Q C -0.290 175.721 176.000 0.018 0.000 0.976 470 Q CA -0.112 55.666 55.803 -0.042 0.000 0.881 470 Q CB 0.904 29.579 28.738 -0.106 0.000 1.235 470 Q HN 0.278 nan 8.270 nan 0.000 0.419 471 C N 4.087 123.372 119.300 -0.026 0.000 2.155 471 C HA -0.034 4.418 4.460 -0.012 0.000 0.396 471 C C 1.661 176.736 174.990 0.140 0.000 1.545 471 C CA 0.491 59.545 59.018 0.060 0.000 1.442 471 C CB -1.283 26.451 27.740 -0.010 0.000 2.553 471 C HN 0.934 nan 8.230 nan 0.000 0.598 472 A N 4.655 127.574 122.820 0.165 0.000 2.019 472 A HA 0.103 4.416 4.320 -0.012 0.000 0.219 472 A C 1.982 179.767 177.584 0.336 0.000 1.164 472 A CA 1.714 53.897 52.037 0.242 0.000 0.644 472 A CB -0.541 18.445 19.000 -0.024 0.000 0.805 472 A HN 1.440 nan 8.150 nan 0.000 0.449 473 G N -0.953 108.029 108.800 0.303 0.000 3.523 473 G HA2 0.172 4.125 3.960 -0.012 0.000 0.270 473 G HA3 0.172 4.125 3.960 -0.012 0.000 0.270 473 G C 1.023 176.218 174.900 0.491 0.000 1.134 473 G CA 0.472 45.797 45.100 0.375 0.000 0.825 473 G HN 0.534 nan 8.290 nan 0.000 0.534 474 K N 0.716 121.354 120.400 0.397 0.000 2.034 474 K HA -0.193 4.120 4.320 -0.012 0.000 0.214 474 K C 1.625 178.523 176.600 0.496 0.000 1.051 474 K CA 1.968 58.521 56.287 0.443 0.000 0.931 474 K CB -0.000 32.590 32.500 0.151 0.000 0.715 474 K HN 0.139 nan 8.250 nan 0.000 0.446 475 D N -0.356 120.249 120.400 0.342 0.000 2.178 475 D HA -0.146 4.487 4.640 -0.012 0.000 0.202 475 D C 1.674 178.159 176.300 0.309 0.000 0.974 475 D CA 0.821 54.991 54.000 0.283 0.000 0.841 475 D CB -0.220 40.697 40.800 0.195 0.000 0.953 475 D HN 0.252 nan 8.370 nan 0.000 0.478 476 F N 1.380 121.468 119.950 0.230 0.000 2.146 476 F HA -0.178 4.342 4.527 -0.012 0.000 0.298 476 F C 2.138 178.058 175.800 0.201 0.000 1.096 476 F CA 0.904 59.040 58.000 0.227 0.000 1.275 476 F CB -0.141 39.028 39.000 0.281 0.000 1.008 476 F HN -0.242 nan 8.300 nan 0.000 0.480 477 V N -0.252 119.885 119.914 0.371 0.000 2.295 477 V HA -0.296 3.817 4.120 -0.012 0.000 0.246 477 V C 2.394 178.448 176.094 -0.066 0.000 1.049 477 V CA 1.751 64.132 62.300 0.135 0.000 1.024 477 V CB -0.789 31.105 31.823 0.118 0.000 0.648 477 V HN 0.272 nan 8.190 nan 0.000 0.447 478 V N -0.240 119.688 119.914 0.024 0.000 2.343 478 V HA -0.251 3.862 4.120 -0.012 0.000 0.247 478 V C 2.368 178.373 176.094 -0.149 0.000 1.051 478 V CA 2.111 64.372 62.300 -0.065 0.000 1.036 478 V CB -0.609 31.260 31.823 0.077 0.000 0.654 478 V HN 0.521 nan 8.190 nan 0.000 0.451 479 L N 1.118 122.260 121.223 -0.134 0.000 1.994 479 L HA -0.135 4.198 4.340 -0.012 0.000 0.208 479 L C 2.567 179.178 176.870 -0.431 0.000 1.071 479 L CA 2.684 57.382 54.840 -0.236 0.000 0.745 479 L CB -0.714 41.245 42.059 -0.166 0.000 0.892 479 L HN 0.315 nan 8.230 nan 0.000 0.431 480 V N -2.121 117.486 119.914 -0.512 0.000 2.427 480 V HA -0.121 3.992 4.120 -0.012 0.000 0.248 480 V C 2.533 178.406 176.094 -0.368 0.000 1.051 480 V CA 1.454 63.392 62.300 -0.603 0.000 1.048 480 V CB -1.943 29.606 31.823 -0.455 0.000 0.666 480 V HN 0.478 nan 8.190 nan 0.000 0.456 481 A N 0.988 123.716 122.820 -0.155 0.000 1.908 481 A HA -0.199 4.114 4.320 -0.012 0.000 0.218 481 A C 2.411 179.863 177.584 -0.221 0.000 1.181 481 A CA 2.153 54.125 52.037 -0.108 0.000 0.627 481 A CB -0.603 18.351 19.000 -0.078 0.000 0.818 481 A HN 0.602 nan 8.150 nan 0.000 0.445 482 R N -0.531 119.802 120.500 -0.279 0.000 2.073 482 R HA -0.039 4.293 4.340 -0.012 0.000 0.234 482 R C 2.064 178.154 176.300 -0.352 0.000 1.134 482 R CA 1.522 57.455 56.100 -0.277 0.000 0.952 482 R CB -0.547 29.599 30.300 -0.256 0.000 0.850 482 R HN 0.510 nan 8.270 nan 0.000 0.433 483 L N -0.337 120.533 121.223 -0.587 0.000 2.083 483 L HA -0.184 4.149 4.340 -0.012 0.000 0.209 483 L C 2.315 178.856 176.870 -0.549 0.000 1.083 483 L CA 0.895 55.258 54.840 -0.796 0.000 0.752 483 L CB -0.435 40.690 42.059 -1.557 0.000 0.899 483 L HN 0.141 nan 8.230 nan 0.000 0.433 484 F N 0.569 120.107 119.950 -0.686 0.000 2.075 484 F HA -0.197 4.323 4.527 -0.012 0.000 0.297 484 F C 2.288 177.936 175.800 -0.254 0.000 1.113 484 F CA 1.553 59.329 58.000 -0.373 0.000 1.218 484 F CB -0.500 37.975 39.000 -0.875 0.000 0.984 484 F HN -0.252 nan 8.300 nan 0.000 0.472 485 V N 0.753 120.489 119.914 -0.296 0.000 2.343 485 V HA -0.308 3.804 4.120 -0.012 0.000 0.247 485 V C 2.528 178.542 176.094 -0.133 0.000 1.051 485 V CA 2.079 64.237 62.300 -0.235 0.000 1.036 485 V CB -0.690 31.104 31.823 -0.049 0.000 0.654 485 V HN 0.352 nan 8.190 nan 0.000 0.451 486 I N -0.303 120.187 120.570 -0.133 0.000 2.163 486 I HA -0.215 3.947 4.170 -0.012 0.000 0.243 486 I C 2.676 178.723 176.117 -0.117 0.000 1.085 486 I CA 1.415 62.660 61.300 -0.091 0.000 1.347 486 I CB -0.406 37.522 38.000 -0.119 0.000 1.044 486 I HN 0.280 nan 8.210 nan 0.000 0.408 487 E N 0.698 120.829 120.200 -0.115 0.000 2.110 487 E HA -0.169 4.174 4.350 -0.012 0.000 0.193 487 E C 2.242 178.622 176.600 -0.366 0.000 0.988 487 E CA 1.231 57.580 56.400 -0.084 0.000 0.804 487 E CB -0.269 29.559 29.700 0.213 0.000 0.745 487 E HN 0.530 nan 8.360 nan 0.000 0.458 488 I N -0.309 119.919 120.570 -0.570 0.000 2.142 488 I HA -0.259 3.903 4.170 -0.012 0.000 0.240 488 I C 1.896 177.556 176.117 -0.762 0.000 1.078 488 I CA 1.303 62.041 61.300 -0.938 0.000 1.343 488 I CB -0.259 37.010 38.000 -1.219 0.000 1.046 488 I HN 0.001 nan 8.210 nan 0.000 0.405 489 F N 0.615 120.414 119.950 -0.252 0.000 2.776 489 F HA 0.061 4.581 4.527 -0.012 0.000 0.300 489 F C 2.429 178.124 175.800 -0.175 0.000 1.116 489 F CA -0.016 57.885 58.000 -0.166 0.000 1.375 489 F CB -0.143 38.789 39.000 -0.114 0.000 1.109 489 F HN 0.022 nan 8.300 nan 0.000 0.585 490 R N 0.480 120.924 120.500 -0.094 0.000 2.193 490 R HA 0.019 4.352 4.340 -0.012 0.000 0.213 490 R C 1.744 177.907 176.300 -0.228 0.000 1.055 490 R CA 0.951 56.980 56.100 -0.118 0.000 0.995 490 R CB -0.311 29.934 30.300 -0.092 0.000 0.893 490 R HN 0.216 nan 8.270 nan 0.000 0.459 491 R N -0.686 119.549 120.500 -0.442 0.000 2.146 491 R HA 0.152 4.485 4.340 -0.012 0.000 0.206 491 R C -0.234 175.592 176.300 -0.790 0.000 1.049 491 R CA 0.570 56.226 56.100 -0.740 0.000 1.029 491 R CB 0.337 29.872 30.300 -1.274 0.000 0.949 491 R HN 0.112 nan 8.270 nan 0.000 0.471 492 Y N -0.183 119.974 120.300 -0.240 0.000 2.446 492 Y HA 0.201 4.743 4.550 -0.013 0.000 0.345 492 Y C 0.426 176.334 175.900 0.013 0.000 0.984 492 Y CA -1.414 56.584 58.100 -0.171 0.000 1.058 492 Y CB 1.474 39.752 38.460 -0.302 0.000 1.220 492 Y HN -0.181 nan 8.280 nan 0.000 0.455 493 D N 0.648 121.163 120.400 0.192 0.000 2.183 493 D HA 0.003 4.636 4.640 -0.012 0.000 0.203 493 D C 0.127 176.583 176.300 0.261 0.000 0.969 493 D CA 1.370 55.476 54.000 0.176 0.000 0.842 493 D CB 0.285 41.128 40.800 0.072 0.000 0.957 493 D HN 0.485 nan 8.370 nan 0.000 0.484 494 S N -1.308 114.536 115.700 0.241 0.000 2.627 494 S HA 0.572 5.035 4.470 -0.012 0.000 0.268 494 S C -1.279 173.440 174.600 0.197 0.000 1.130 494 S CA -1.197 57.167 58.200 0.275 0.000 0.819 494 S CB 1.090 64.279 63.200 -0.018 0.000 1.100 494 S HN 0.115 nan 8.310 nan 0.000 0.465 495 F N -0.984 119.101 119.950 0.224 0.000 2.686 495 F HA 0.905 5.424 4.527 -0.012 0.000 0.311 495 F C -1.832 174.158 175.800 0.316 0.000 1.128 495 F CA -0.826 57.232 58.000 0.096 0.000 0.946 495 F CB 0.792 39.746 39.000 -0.076 0.000 1.336 495 F HN 0.496 nan 8.300 nan 0.000 0.457 496 D N 2.025 122.716 120.400 0.486 0.000 2.433 496 D HA 0.696 5.328 4.640 -0.012 0.000 0.236 496 D C -0.581 175.954 176.300 0.393 0.000 1.026 496 D CA -0.151 54.067 54.000 0.365 0.000 0.884 496 D CB 2.560 43.503 40.800 0.238 0.000 1.384 496 D HN 0.848 nan 8.370 nan 0.000 0.477 497 I N -2.832 117.878 120.570 0.233 0.000 2.828 497 I HA 0.614 4.776 4.170 -0.012 0.000 0.302 497 I C -0.783 175.355 176.117 0.034 0.000 1.101 497 I CA -0.919 60.436 61.300 0.091 0.000 1.031 497 I CB 2.550 40.564 38.000 0.023 0.000 1.231 497 I HN 0.053 nan 8.210 nan 0.000 0.427 498 E N 3.409 123.606 120.200 -0.006 0.000 2.212 498 E HA 0.637 4.980 4.350 -0.012 0.000 0.268 498 E C -1.129 175.458 176.600 -0.022 0.000 0.902 498 E CA -1.033 55.366 56.400 -0.002 0.000 0.779 498 E CB 3.161 32.868 29.700 0.013 0.000 1.172 498 E HN 0.607 nan 8.360 nan 0.000 0.409 499 V N -0.684 119.224 119.914 -0.010 0.000 2.876 499 V HA 0.962 5.074 4.120 -0.012 0.000 0.312 499 V C -0.404 175.695 176.094 0.008 0.000 1.085 499 V CA -0.236 62.058 62.300 -0.009 0.000 0.945 499 V CB 1.666 33.481 31.823 -0.014 0.000 1.017 499 V HN 0.764 nan 8.190 nan 0.000 0.428 500 G N 2.287 111.097 108.800 0.016 0.000 2.866 500 G HA2 0.758 4.710 3.960 -0.012 0.000 0.289 500 G HA3 0.758 4.710 3.960 -0.012 0.000 0.289 500 G C -0.392 174.529 174.900 0.036 0.000 1.396 500 G CA -0.096 45.020 45.100 0.027 0.000 0.848 500 G HN 1.399 nan 8.290 nan 0.000 0.515 501 T N -2.198 112.381 114.554 0.042 0.000 2.934 501 T HA 0.696 5.039 4.350 -0.012 0.000 0.283 501 T C -0.047 174.685 174.700 0.053 0.000 1.005 501 T CA -0.511 61.620 62.100 0.052 0.000 1.041 501 T CB 1.691 70.594 68.868 0.057 0.000 1.042 501 T HN 0.779 nan 8.240 nan 0.000 0.505 502 S N 0.717 116.454 115.700 0.061 0.000 2.569 502 S HA 0.555 5.017 4.470 -0.012 0.000 0.280 502 S C -2.008 172.636 174.600 0.074 0.000 1.111 502 S CA -1.547 56.690 58.200 0.061 0.000 0.887 502 S CB 1.322 64.555 63.200 0.054 0.000 1.095 502 S HN 0.562 nan 8.310 nan 0.000 0.476 503 P HA -0.043 nan 4.420 nan 0.000 0.217 503 P C 0.837 178.202 177.300 0.107 0.000 1.148 503 P CA 1.175 64.332 63.100 0.094 0.000 0.828 503 P CB 0.177 31.931 31.700 0.090 0.000 0.783 504 L N -3.269 118.006 121.223 0.086 0.000 2.356 504 L HA 0.284 4.616 4.340 -0.012 0.000 0.193 504 L C 1.905 178.826 176.870 0.084 0.000 1.087 504 L CA 1.128 56.017 54.840 0.083 0.000 0.817 504 L CB -0.818 41.267 42.059 0.043 0.000 1.035 504 L HN 0.027 nan 8.230 nan 0.000 0.482 505 G N -1.801 107.039 108.800 0.067 0.000 3.088 505 G HA2 0.386 4.339 3.960 -0.012 0.000 0.197 505 G HA3 0.386 4.339 3.960 -0.012 0.000 0.197 505 G C -0.710 174.233 174.900 0.072 0.000 1.611 505 G CA 0.003 45.148 45.100 0.074 0.000 0.771 505 G HN 0.062 nan 8.290 nan 0.000 0.789 506 S N -0.793 114.947 115.700 0.067 0.000 2.548 506 S HA 0.628 5.090 4.470 -0.012 0.000 0.286 506 S C -0.601 174.035 174.600 0.060 0.000 1.098 506 S CA -0.382 57.854 58.200 0.060 0.000 0.930 506 S CB 1.752 64.984 63.200 0.053 0.000 1.070 506 S HN 0.750 nan 8.310 nan 0.000 0.480 507 S N 1.980 117.709 115.700 0.049 0.000 2.457 507 S HA 0.723 5.186 4.470 -0.012 0.000 0.289 507 S C -0.936 173.680 174.600 0.027 0.000 1.163 507 S CA -0.394 57.835 58.200 0.047 0.000 1.078 507 S CB 0.352 63.576 63.200 0.040 0.000 0.987 507 S HN 0.458 nan 8.310 nan 0.000 0.482 508 V N 5.361 125.293 119.914 0.030 0.000 2.686 508 V HA 0.520 4.633 4.120 -0.012 0.000 0.306 508 V C -0.991 175.062 176.094 -0.067 0.000 1.065 508 V CA -0.985 61.279 62.300 -0.060 0.000 0.894 508 V CB 2.173 33.898 31.823 -0.164 0.000 1.004 508 V HN 0.933 nan 8.190 nan 0.000 0.424 509 N N 3.120 121.760 118.700 -0.100 0.000 2.361 509 N HA 0.571 5.304 4.740 -0.012 0.000 0.302 509 N C -0.952 174.463 175.510 -0.158 0.000 1.074 509 N CA -0.386 52.627 53.050 -0.061 0.000 0.850 509 N CB 1.950 40.450 38.487 0.020 0.000 1.228 509 N HN 0.447 nan 8.380 nan 0.000 0.491 510 F N 0.606 120.580 119.950 0.041 0.000 2.427 510 F HA 0.113 4.633 4.527 -0.012 0.000 0.352 510 F C 1.823 177.641 175.800 0.030 0.000 1.100 510 F CA -0.162 57.845 58.000 0.012 0.000 1.191 510 F CB 0.959 39.925 39.000 -0.057 0.000 1.128 510 F HN 0.522 nan 8.300 nan 0.000 0.533 511 S N -0.147 115.692 115.700 0.232 0.000 2.526 511 S HA 0.217 4.680 4.470 -0.012 0.000 0.220 511 S C 0.116 174.793 174.600 0.128 0.000 1.017 511 S CA 0.245 58.533 58.200 0.147 0.000 0.930 511 S CB 0.003 63.268 63.200 0.108 0.000 0.856 511 S HN 0.558 nan 8.310 nan 0.000 0.497 512 S N 0.487 116.281 115.700 0.157 0.000 2.535 512 S HA 0.690 5.152 4.470 -0.012 0.000 0.272 512 S C -1.460 173.146 174.600 0.010 0.000 1.149 512 S CA -0.939 57.305 58.200 0.073 0.000 0.888 512 S CB 1.140 64.382 63.200 0.070 0.000 1.110 512 S HN 0.264 nan 8.310 nan 0.000 0.463 513 L N 2.384 123.522 121.223 -0.141 0.000 2.427 513 L HA 0.526 4.858 4.340 -0.012 0.000 0.264 513 L C -0.175 176.594 176.870 -0.169 0.000 0.989 513 L CA -0.556 54.034 54.840 -0.417 0.000 0.865 513 L CB 1.637 43.203 42.059 -0.821 0.000 1.209 513 L HN 0.664 nan 8.230 nan 0.000 0.430 514 R N 3.460 123.929 120.500 -0.052 0.000 2.235 514 R HA 0.275 4.608 4.340 -0.012 0.000 0.338 514 R C -0.273 176.116 176.300 0.149 0.000 1.087 514 R CA -0.714 55.408 56.100 0.036 0.000 0.948 514 R CB 0.751 31.043 30.300 -0.013 0.000 1.099 514 R HN 0.331 nan 8.270 nan 0.000 0.483 515 K N 1.865 122.358 120.400 0.155 0.000 2.414 515 K HA 0.082 4.395 4.320 -0.012 0.000 0.272 515 K C 0.602 177.217 176.600 0.026 0.000 0.993 515 K CA 0.021 56.377 56.287 0.115 0.000 0.964 515 K CB 0.801 33.334 32.500 0.055 0.000 0.925 515 K HN 0.580 nan 8.250 nan 0.000 0.487 516 A N 0.000 122.796 122.820 -0.040 0.000 2.254 516 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 516 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 516 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486