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 3lms_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASASYYEQYH SLNEIYSWIE FITERHPDML TKIHIGSSFE KYPLYVLKVS DATA SEQUENCE GKEAAKNAIW IDcGIHAREW ISPAFcLWFI GHITQFYGII GQYTNLLRLV DATA SEQUENCE DFYVMPVVNV DGYDYSWKKN RMWRKNRSFY ANNHcIGTDL NRNFASKWcE DATA SEQUENCE EGASSSScSE TYcGLYPESE PEVKAVASFL RRNINIKAYI SMHSYSQHIV DATA SEQUENCE FPYSYTRSKS KDHEELSLVA SEAVRAIEKT SKTRYTHGHG SETLYLAPGG DATA SEQUENCE GDDWIYDLGI KYSFTIELRD TGTYGFLLPE RYIKPTCREA FAAVSKIAWH DATA SEQUENCE VIRNVXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXQXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.526 177.584 -0.096 0.000 1.274 4 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 4 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 5 S N -1.604 114.153 115.700 0.095 0.000 2.613 5 S HA 0.584 5.054 4.470 -0.000 0.000 0.235 5 S C 1.283 176.067 174.600 0.307 0.000 1.073 5 S CA 1.367 59.694 58.200 0.212 0.000 0.899 5 S CB 0.578 63.853 63.200 0.124 0.000 0.818 5 S HN 1.949 nan 8.310 nan 0.000 0.484 6 A N 1.399 124.380 122.820 0.269 0.000 1.948 6 A HA 0.521 4.841 4.320 -0.000 0.000 0.197 6 A C 1.911 179.680 177.584 0.308 0.000 1.911 6 A CA 0.713 52.914 52.037 0.273 0.000 1.011 6 A CB -0.981 18.121 19.000 0.171 0.000 1.119 6 A HN 0.334 nan 8.150 nan 0.000 0.621 7 S N -1.293 114.537 115.700 0.217 0.000 2.419 7 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 7 S C 1.751 176.461 174.600 0.183 0.000 1.019 7 S CA 1.878 60.182 58.200 0.173 0.000 0.982 7 S CB -0.639 62.630 63.200 0.115 0.000 0.789 7 S HN 0.525 nan 8.310 nan 0.000 0.490 8 Y N 0.824 121.166 120.300 0.069 0.000 2.151 8 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 8 Y C 1.434 177.347 175.900 0.022 0.000 1.166 8 Y CA 2.081 60.176 58.100 -0.007 0.000 1.163 8 Y CB -0.441 37.878 38.460 -0.235 0.000 0.974 8 Y HN 0.426 nan 8.280 nan 0.000 0.511 9 Y N 0.164 120.643 120.300 0.298 0.000 2.529 9 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 9 Y C 1.192 177.205 175.900 0.187 0.000 1.177 9 Y CA 0.641 58.886 58.100 0.241 0.000 1.305 9 Y CB -0.086 38.495 38.460 0.203 0.000 1.047 9 Y HN 0.238 nan 8.280 nan 0.000 0.522 10 E N 0.038 120.346 120.200 0.179 0.000 2.499 10 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 10 E C -0.248 176.256 176.600 -0.159 0.000 1.016 10 E CA -0.021 56.406 56.400 0.046 0.000 0.933 10 E CB 0.285 30.034 29.700 0.083 0.000 1.050 10 E HN 0.497 nan 8.360 nan 0.000 0.462 11 Q N 0.163 119.792 119.800 -0.285 0.000 2.377 11 Q HA 0.367 4.707 4.340 -0.000 0.000 0.271 11 Q C -1.079 174.520 176.000 -0.667 0.000 1.077 11 Q CA -0.961 54.555 55.803 -0.479 0.000 0.820 11 Q CB 1.626 30.055 28.738 -0.516 0.000 1.347 11 Q HN 0.104 nan 8.270 nan 0.000 0.444 12 Y N 0.952 121.095 120.300 -0.260 0.000 2.346 12 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 12 Y C 0.347 176.076 175.900 -0.284 0.000 1.178 12 Y CA 0.123 58.151 58.100 -0.121 0.000 1.331 12 Y CB 0.674 39.227 38.460 0.155 0.000 1.253 12 Y HN 0.414 nan 8.280 nan 0.000 0.529 13 H N -0.010 119.194 119.070 0.223 0.000 2.622 13 H HA 0.332 4.888 4.556 -0.000 0.000 0.363 13 H C -0.286 174.795 175.328 -0.412 0.000 1.151 13 H CA -0.888 55.103 56.048 -0.094 0.000 1.184 13 H CB 2.000 31.611 29.762 -0.251 0.000 1.643 13 H HN 0.685 nan 8.280 nan 0.000 0.531 14 S N 1.233 116.399 115.700 -0.889 0.000 2.600 14 S HA 0.004 4.474 4.470 -0.000 0.000 0.265 14 S C 1.489 175.752 174.600 -0.561 0.000 1.325 14 S CA -0.655 56.669 58.200 -1.460 0.000 1.002 14 S CB 0.955 63.383 63.200 -1.287 0.000 0.921 14 S HN 0.529 nan 8.310 nan 0.000 0.554 15 L N 2.001 122.949 121.223 -0.458 0.000 2.013 15 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 15 L C 2.220 178.971 176.870 -0.199 0.000 1.073 15 L CA 2.701 57.397 54.840 -0.240 0.000 0.753 15 L CB -1.589 40.341 42.059 -0.215 0.000 0.890 15 L HN 1.011 nan 8.230 nan 0.000 0.432 16 N N -1.554 117.075 118.700 -0.119 0.000 2.188 16 N HA -0.206 4.534 4.740 -0.000 0.000 0.184 16 N C 1.638 177.175 175.510 0.046 0.000 1.018 16 N CA 1.343 54.425 53.050 0.055 0.000 0.858 16 N CB -0.447 38.066 38.487 0.044 0.000 0.989 16 N HN 0.529 nan 8.380 nan 0.000 0.426 17 E N 0.378 120.546 120.200 -0.053 0.000 2.085 17 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 17 E C 1.923 178.550 176.600 0.045 0.000 0.994 17 E CA 1.299 57.691 56.400 -0.013 0.000 0.801 17 E CB -0.158 29.508 29.700 -0.058 0.000 0.743 17 E HN 0.520 nan 8.360 nan 0.000 0.453 18 I N 0.087 120.642 120.570 -0.026 0.000 2.286 18 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 18 I C 1.970 178.168 176.117 0.134 0.000 1.115 18 I CA 1.187 62.496 61.300 0.015 0.000 1.392 18 I CB -0.287 37.612 38.000 -0.169 0.000 1.065 18 I HN 0.152 nan 8.210 nan 0.000 0.418 19 Y N 1.067 121.449 120.300 0.137 0.000 2.181 19 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 19 Y C 2.982 178.961 175.900 0.133 0.000 1.146 19 Y CA 1.539 59.734 58.100 0.159 0.000 1.164 19 Y CB -0.227 38.315 38.460 0.137 0.000 0.982 19 Y HN 0.237 nan 8.280 nan 0.000 0.515 20 S N -1.476 114.381 115.700 0.261 0.000 2.428 20 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 20 S C 1.546 176.247 174.600 0.167 0.000 1.014 20 S CA 0.716 59.015 58.200 0.165 0.000 0.957 20 S CB -0.941 62.320 63.200 0.102 0.000 0.784 20 S HN 0.669 nan 8.310 nan 0.000 0.499 21 W N 2.345 123.656 121.300 0.018 0.000 2.388 21 W HA 0.122 4.782 4.660 -0.000 0.000 0.294 21 W C 1.569 178.145 176.519 0.095 0.000 1.212 21 W CA 0.671 58.027 57.345 0.019 0.000 1.271 21 W CB -0.312 29.137 29.460 -0.018 0.000 1.126 21 W HN 0.199 nan 8.180 nan 0.000 0.535 22 I N 0.917 121.565 120.570 0.129 0.000 2.208 22 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 22 I C 2.409 178.386 176.117 -0.234 0.000 1.097 22 I CA 1.531 62.757 61.300 -0.123 0.000 1.363 22 I CB -0.474 37.572 38.000 0.076 0.000 1.051 22 I HN -0.055 nan 8.210 nan 0.000 0.413 23 E N 0.412 120.549 120.200 -0.106 0.000 2.047 23 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 23 E C 2.004 178.514 176.600 -0.150 0.000 0.987 23 E CA 1.330 57.660 56.400 -0.117 0.000 0.799 23 E CB -0.738 28.940 29.700 -0.038 0.000 0.752 23 E HN 0.491 nan 8.360 nan 0.000 0.449 24 F N 1.327 121.111 119.950 -0.276 0.000 2.046 24 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 24 F C 2.319 177.872 175.800 -0.411 0.000 1.123 24 F CA 1.365 59.177 58.000 -0.314 0.000 1.199 24 F CB -0.275 38.540 39.000 -0.309 0.000 0.972 24 F HN -0.012 nan 8.300 nan 0.000 0.474 25 I N 0.258 120.419 120.570 -0.680 0.000 2.361 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 25 I C 2.288 178.087 176.117 -0.530 0.000 1.133 25 I CA 1.864 62.702 61.300 -0.770 0.000 1.413 25 I CB -0.828 36.518 38.000 -1.089 0.000 1.073 25 I HN 0.249 nan 8.210 nan 0.000 0.424 26 T N -0.284 114.006 114.554 -0.441 0.000 2.857 26 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 26 T C 1.720 176.259 174.700 -0.269 0.000 1.048 26 T CA 1.455 63.380 62.100 -0.290 0.000 1.139 26 T CB -0.073 68.650 68.868 -0.241 0.000 0.874 26 T HN 0.390 nan 8.240 nan 0.000 0.455 27 E N 0.256 120.263 120.200 -0.322 0.000 2.230 27 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 27 E C 2.250 178.622 176.600 -0.380 0.000 0.987 27 E CA 0.348 56.575 56.400 -0.289 0.000 0.841 27 E CB 0.068 29.628 29.700 -0.234 0.000 0.783 27 E HN 0.234 nan 8.360 nan 0.000 0.481 28 R N 0.078 120.216 120.500 -0.604 0.000 2.193 28 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 28 R C 0.264 176.094 176.300 -0.782 0.000 1.055 28 R CA 0.945 56.579 56.100 -0.775 0.000 0.995 28 R CB 0.335 29.931 30.300 -1.173 0.000 0.893 28 R HN 0.159 nan 8.270 nan 0.000 0.459 29 H N -0.339 118.553 119.070 -0.297 0.000 2.439 29 H HA 0.194 4.750 4.556 -0.000 0.000 0.230 29 H C -2.068 173.150 175.328 -0.183 0.000 1.420 29 H CA -1.877 54.039 56.048 -0.220 0.000 1.305 29 H CB 1.528 31.159 29.762 -0.219 0.000 1.667 29 H HN 0.239 nan 8.280 nan 0.000 0.515 30 P HA -0.149 nan 4.420 nan 0.000 0.220 30 P C 1.117 178.385 177.300 -0.053 0.000 1.148 30 P CA 0.962 64.017 63.100 -0.075 0.000 0.803 30 P CB 0.444 32.095 31.700 -0.083 0.000 0.782 31 D N 0.413 120.786 120.400 -0.045 0.000 2.133 31 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 31 D C 1.697 177.945 176.300 -0.088 0.000 0.997 31 D CA 1.532 55.502 54.000 -0.050 0.000 0.840 31 D CB -0.760 40.019 40.800 -0.034 0.000 0.947 31 D HN 0.302 nan 8.370 nan 0.000 0.452 32 M N -0.764 118.770 119.600 -0.110 0.000 2.470 32 M HA 0.265 4.744 4.480 -0.000 0.000 0.262 32 M C 0.507 176.736 176.300 -0.117 0.000 1.211 32 M CA 0.037 55.233 55.300 -0.173 0.000 1.125 32 M CB 1.255 33.678 32.600 -0.296 0.000 1.480 32 M HN -0.176 nan 8.290 nan 0.000 0.541 33 L N 1.146 122.321 121.223 -0.081 0.000 2.334 33 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 33 L C -0.672 176.175 176.870 -0.038 0.000 1.014 33 L CA -0.456 54.348 54.840 -0.059 0.000 0.815 33 L CB 1.993 44.005 42.059 -0.078 0.000 1.268 33 L HN -0.058 nan 8.230 nan 0.000 0.428 34 T N 1.416 115.970 114.554 -0.000 0.000 2.881 34 T HA 0.227 4.577 4.350 -0.000 0.000 0.291 34 T C -0.492 174.236 174.700 0.048 0.000 0.990 34 T CA -0.710 61.407 62.100 0.029 0.000 0.976 34 T CB 1.751 70.667 68.868 0.079 0.000 0.970 34 T HN 0.418 nan 8.240 nan 0.000 0.438 35 K N 4.096 124.500 120.400 0.006 0.000 2.339 35 K HA 0.426 4.746 4.320 -0.000 0.000 0.286 35 K C -0.782 175.885 176.600 0.112 0.000 1.050 35 K CA -0.289 55.999 56.287 0.001 0.000 0.956 35 K CB 0.280 32.689 32.500 -0.152 0.000 0.990 35 K HN 0.567 nan 8.250 nan 0.000 0.475 36 I N 4.421 125.108 120.570 0.196 0.000 2.389 36 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 36 I C -0.087 176.244 176.117 0.357 0.000 0.999 36 I CA -0.927 60.525 61.300 0.255 0.000 1.129 36 I CB 1.429 39.562 38.000 0.222 0.000 1.288 36 I HN 0.620 nan 8.210 nan 0.000 0.444 37 H N 7.755 127.008 119.070 0.304 0.000 2.864 37 H HA 0.248 4.804 4.556 -0.000 0.000 0.281 37 H C 0.410 175.828 175.328 0.149 0.000 1.093 37 H CA 0.076 56.282 56.048 0.263 0.000 1.453 37 H CB 1.268 31.175 29.762 0.243 0.000 1.462 37 H HN 0.762 nan 8.280 nan 0.000 0.480 38 I N 1.899 122.377 120.570 -0.154 0.000 4.018 38 I HA 0.471 4.641 4.170 -0.000 0.000 0.337 38 I C 0.642 176.706 176.117 -0.089 0.000 1.327 38 I CA 0.124 61.408 61.300 -0.027 0.000 1.100 38 I CB 0.890 38.887 38.000 -0.004 0.000 1.025 38 I HN 0.595 nan 8.210 nan 0.000 0.396 39 G N 0.345 108.931 108.800 -0.357 0.000 2.344 39 G HA2 0.410 4.370 3.960 -0.000 0.000 0.282 39 G HA3 0.410 4.370 3.960 -0.000 0.000 0.282 39 G C -1.560 173.188 174.900 -0.252 0.000 1.281 39 G CA -0.250 44.737 45.100 -0.188 0.000 0.877 39 G HN 0.111 nan 8.290 nan 0.000 0.494 40 S N -0.671 114.990 115.700 -0.065 0.000 2.546 40 S HA 0.768 5.238 4.470 -0.000 0.000 0.274 40 S C 0.254 174.876 174.600 0.038 0.000 1.121 40 S CA 0.031 58.224 58.200 -0.012 0.000 0.887 40 S CB 1.597 64.811 63.200 0.024 0.000 1.094 40 S HN 1.675 nan 8.310 nan 0.000 0.474 41 S N 1.226 116.982 115.700 0.094 0.000 2.617 41 S HA 0.344 4.814 4.470 -0.000 0.000 0.259 41 S C 0.974 175.662 174.600 0.146 0.000 1.301 41 S CA -0.463 57.832 58.200 0.159 0.000 0.984 41 S CB -0.150 63.206 63.200 0.259 0.000 0.954 41 S HN 0.664 nan 8.310 nan 0.000 0.572 42 F N 1.237 121.223 119.950 0.059 0.000 2.120 42 F HA -0.093 4.434 4.527 0.000 0.000 0.300 42 F C 2.158 177.965 175.800 0.012 0.000 1.095 42 F CA 2.118 60.133 58.000 0.025 0.000 1.249 42 F CB -0.398 38.613 39.000 0.018 0.000 0.995 42 F HN 0.776 nan 8.300 nan 0.000 0.480 43 E N -0.094 120.161 120.200 0.092 0.000 2.502 43 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 43 E C 0.352 176.826 176.600 -0.210 0.000 1.062 43 E CA 0.221 56.574 56.400 -0.078 0.000 0.867 43 E CB 0.140 29.889 29.700 0.081 0.000 0.888 43 E HN 0.205 nan 8.360 nan 0.000 0.510 44 K N -1.339 118.985 120.400 -0.127 0.000 3.456 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.297 44 K C -0.928 175.605 176.600 -0.112 0.000 1.371 44 K CA 0.409 56.615 56.287 -0.135 0.000 0.916 44 K CB -2.158 30.227 32.500 -0.190 0.000 1.413 44 K HN 0.168 nan 8.250 nan 0.000 0.474 45 Y N 2.261 122.576 120.300 0.025 0.000 2.457 45 Y HA 0.150 4.700 4.550 -0.000 0.000 0.341 45 Y C -1.476 174.420 175.900 -0.006 0.000 1.240 45 Y CA -1.389 56.731 58.100 0.034 0.000 1.437 45 Y CB -0.034 38.524 38.460 0.164 0.000 1.328 45 Y HN -0.009 nan 8.280 nan 0.000 0.588 46 P HA 0.207 nan 4.420 nan 0.000 0.284 46 P C -1.106 176.018 177.300 -0.294 0.000 1.253 46 P CA -0.173 62.818 63.100 -0.183 0.000 0.800 46 P CB 1.044 32.541 31.700 -0.337 0.000 0.961 47 L N 3.912 124.861 121.223 -0.458 0.000 2.280 47 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 47 L C -0.359 176.315 176.870 -0.327 0.000 1.023 47 L CA -0.757 53.923 54.840 -0.266 0.000 0.819 47 L CB 0.335 42.312 42.059 -0.137 0.000 1.212 47 L HN 0.334 nan 8.230 nan 0.000 0.420 48 Y N 2.303 122.647 120.300 0.074 0.000 2.377 48 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 48 Y C 0.121 176.034 175.900 0.022 0.000 1.011 48 Y CA -0.915 57.227 58.100 0.069 0.000 1.093 48 Y CB 2.122 40.673 38.460 0.151 0.000 1.201 48 Y HN 0.140 nan 8.280 nan 0.000 0.455 49 V N 4.831 124.840 119.914 0.160 0.000 2.513 49 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 49 V C -0.399 175.759 176.094 0.106 0.000 1.035 49 V CA -0.996 61.323 62.300 0.031 0.000 0.889 49 V CB 1.774 33.496 31.823 -0.168 0.000 0.988 49 V HN 0.550 nan 8.190 nan 0.000 0.440 50 L N 4.485 125.764 121.223 0.093 0.000 2.262 50 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 50 L C 0.210 177.162 176.870 0.137 0.000 1.035 50 L CA -0.474 54.427 54.840 0.103 0.000 0.820 50 L CB 1.211 43.316 42.059 0.077 0.000 1.204 50 L HN 0.602 nan 8.230 nan 0.000 0.424 51 K N 2.988 123.490 120.400 0.169 0.000 2.339 51 K HA 0.350 4.670 4.320 -0.000 0.000 0.286 51 K C -0.926 175.675 176.600 0.000 0.000 1.050 51 K CA -0.366 55.958 56.287 0.063 0.000 0.956 51 K CB 0.944 33.515 32.500 0.119 0.000 0.990 51 K HN 0.347 nan 8.250 nan 0.000 0.475 52 V N 3.753 123.661 119.914 -0.011 0.000 2.384 52 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 52 V C -0.620 175.464 176.094 -0.018 0.000 1.020 52 V CA -0.559 61.743 62.300 0.004 0.000 0.850 52 V CB 1.483 33.361 31.823 0.092 0.000 0.987 52 V HN 0.809 nan 8.190 nan 0.000 0.436 53 S N 2.379 118.027 115.700 -0.086 0.000 2.569 53 S HA 0.736 5.205 4.470 -0.000 0.000 0.280 53 S C 0.311 174.797 174.600 -0.189 0.000 1.111 53 S CA -0.411 57.732 58.200 -0.096 0.000 0.887 53 S CB 2.023 65.174 63.200 -0.081 0.000 1.095 53 S HN 1.033 nan 8.310 nan 0.000 0.476 54 G N 0.673 109.395 108.800 -0.131 0.000 2.636 54 G HA2 0.243 4.203 3.960 -0.000 0.000 0.246 54 G HA3 0.243 4.203 3.960 -0.000 0.000 0.246 54 G C 0.351 175.192 174.900 -0.099 0.000 1.216 54 G CA -0.403 44.603 45.100 -0.157 0.000 0.854 54 G HN 0.730 nan 8.290 nan 0.000 0.572 55 K N 0.172 120.553 120.400 -0.032 0.000 2.504 55 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 55 K C 0.801 177.429 176.600 0.048 0.000 1.036 55 K CA 0.472 56.768 56.287 0.016 0.000 0.984 55 K CB 0.163 32.711 32.500 0.079 0.000 0.788 55 K HN 0.559 nan 8.250 nan 0.000 0.488 56 E N 0.486 120.728 120.200 0.071 0.000 3.570 56 E HA 0.356 4.706 4.350 -0.000 0.000 0.298 56 E C -0.177 176.442 176.600 0.031 0.000 1.489 56 E CA 0.259 56.691 56.400 0.054 0.000 1.457 56 E CB 0.226 29.964 29.700 0.063 0.000 1.247 56 E HN 0.217 nan 8.360 nan 0.000 0.778 57 A N -1.417 121.415 122.820 0.020 0.000 2.435 57 A HA 0.361 4.681 4.320 -0.000 0.000 0.686 57 A C -0.541 177.054 177.584 0.018 0.000 0.138 57 A CA -0.685 51.363 52.037 0.019 0.000 0.025 57 A CB -1.501 17.511 19.000 0.020 0.000 3.974 57 A HN 1.059 nan 8.150 nan 0.000 0.548 58 A N 1.511 124.342 122.820 0.019 0.000 2.515 58 A HA 0.513 4.833 4.320 -0.000 0.000 0.263 58 A C 0.472 178.064 177.584 0.014 0.000 1.096 58 A CA 1.236 53.285 52.037 0.021 0.000 0.769 58 A CB -0.420 18.593 19.000 0.022 0.000 1.040 58 A HN 0.791 nan 8.150 nan 0.000 0.505 59 K N 2.326 122.732 120.400 0.010 0.000 2.295 59 K HA 0.376 4.696 4.320 -0.000 0.000 0.239 59 K C -0.449 176.149 176.600 -0.003 0.000 0.991 59 K CA -1.115 55.167 56.287 -0.007 0.000 0.845 59 K CB 1.122 33.604 32.500 -0.029 0.000 1.197 59 K HN 0.684 nan 8.250 nan 0.000 0.441 60 N N 0.346 119.033 118.700 -0.021 0.000 2.424 60 N HA 0.389 5.129 4.740 -0.000 0.000 0.257 60 N C -0.849 174.633 175.510 -0.046 0.000 1.250 60 N CA -0.158 52.885 53.050 -0.012 0.000 0.946 60 N CB 1.135 39.609 38.487 -0.020 0.000 1.175 60 N HN 0.637 nan 8.380 nan 0.000 0.477 61 A N 0.369 123.194 122.820 0.008 0.000 2.469 61 A HA 0.757 5.077 4.320 -0.000 0.000 0.299 61 A C -0.772 176.813 177.584 0.001 0.000 1.098 61 A CA -0.576 51.453 52.037 -0.013 0.000 0.737 61 A CB 0.963 20.101 19.000 0.229 0.000 1.312 61 A HN 0.564 nan 8.150 nan 0.000 0.414 62 I N 1.529 122.018 120.570 -0.135 0.000 2.436 62 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 62 I C -0.657 175.605 176.117 0.241 0.000 1.010 62 I CA -0.311 60.975 61.300 -0.023 0.000 1.098 62 I CB 1.508 39.308 38.000 -0.334 0.000 1.266 62 I HN 0.784 nan 8.210 nan 0.000 0.434 63 W N 8.586 130.013 121.300 0.211 0.000 2.351 63 W HA 0.598 5.258 4.660 -0.000 0.000 0.311 63 W C -1.661 174.916 176.519 0.097 0.000 1.168 63 W CA -0.551 56.947 57.345 0.257 0.000 1.200 63 W CB 0.992 30.659 29.460 0.346 0.000 1.221 63 W HN 0.318 nan 8.180 nan 0.000 0.519 64 I N 6.077 126.340 120.570 -0.512 0.000 2.466 64 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 64 I C -0.783 174.870 176.117 -0.775 0.000 1.026 64 I CA -0.658 60.348 61.300 -0.489 0.000 1.078 64 I CB 2.043 39.835 38.000 -0.346 0.000 1.249 64 I HN 0.350 nan 8.210 nan 0.000 0.429 65 D N 4.927 125.078 120.400 -0.416 0.000 2.342 65 D HA 0.650 5.290 4.640 -0.000 0.000 0.243 65 D C -0.987 175.299 176.300 -0.023 0.000 1.019 65 D CA -0.366 53.536 54.000 -0.164 0.000 0.864 65 D CB 1.917 42.877 40.800 0.267 0.000 1.315 65 D HN 0.363 nan 8.370 nan 0.000 0.468 66 c N 0.579 119.170 118.600 -0.014 0.000 2.707 66 c HA 0.906 5.476 4.570 -0.000 0.000 0.313 66 c C 1.077 175.159 174.090 -0.013 0.000 1.209 66 c CA 0.046 56.382 56.329 0.012 0.000 1.635 66 c CB 0.818 43.356 42.510 0.047 0.000 2.206 66 c HN 1.132 nan 8.230 nan 0.000 0.485 67 G N 1.273 110.058 108.800 -0.026 0.000 2.149 67 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 67 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 67 G C 0.461 175.369 174.900 0.014 0.000 1.018 67 G CA 0.366 45.463 45.100 -0.005 0.000 0.728 67 G HN 0.792 nan 8.290 nan 0.000 0.508 68 I N -0.455 120.064 120.570 -0.085 0.000 2.226 68 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 68 I C 1.343 177.392 176.117 -0.112 0.000 1.100 68 I CA 1.263 62.496 61.300 -0.112 0.000 1.374 68 I CB -0.092 37.776 38.000 -0.220 0.000 1.057 68 I HN 0.407 nan 8.210 nan 0.000 0.413 69 H N -0.890 118.230 119.070 0.083 0.000 2.504 69 H HA 0.370 4.926 4.556 -0.000 0.000 0.322 69 H C 0.956 176.397 175.328 0.188 0.000 1.055 69 H CA -0.169 55.950 56.048 0.119 0.000 1.231 69 H CB 1.659 31.482 29.762 0.102 0.000 1.417 69 H HN 0.083 nan 8.280 nan 0.000 0.472 70 A N 4.030 127.077 122.820 0.378 0.000 1.884 70 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 70 A C 2.219 180.131 177.584 0.547 0.000 1.197 70 A CA 2.039 54.379 52.037 0.504 0.000 0.637 70 A CB -0.434 18.906 19.000 0.566 0.000 0.827 70 A HN 0.901 nan 8.150 nan 0.000 0.450 71 R N 0.132 120.783 120.500 0.252 0.000 2.280 71 R HA 0.015 4.355 4.340 -0.000 0.000 0.207 71 R C -0.095 176.229 176.300 0.040 0.000 1.043 71 R CA 1.074 57.176 56.100 0.003 0.000 1.006 71 R CB -0.385 29.708 30.300 -0.345 0.000 0.885 71 R HN 0.534 nan 8.270 nan 0.000 0.467 72 E N 1.094 121.457 120.200 0.272 0.000 2.346 72 E HA -0.025 4.325 4.350 -0.000 0.000 0.317 72 E C -0.231 176.660 176.600 0.485 0.000 1.404 72 E CA -0.473 56.160 56.400 0.389 0.000 1.534 72 E CB -0.026 29.903 29.700 0.381 0.000 1.309 72 E HN 0.361 nan 8.360 nan 0.000 0.499 73 W N 0.397 121.804 121.300 0.178 0.000 2.392 73 W HA -0.144 4.516 4.660 0.000 0.000 0.279 73 W C 1.800 178.498 176.519 0.298 0.000 1.225 73 W CA 0.009 57.457 57.345 0.171 0.000 1.233 73 W CB -0.534 28.737 29.460 -0.315 0.000 1.122 73 W HN 0.423 nan 8.180 nan 0.000 0.561 74 I N 0.253 121.151 120.570 0.546 0.000 2.335 74 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 74 I C 2.708 179.078 176.117 0.423 0.000 1.129 74 I CA 2.025 63.659 61.300 0.558 0.000 1.402 74 I CB -0.960 37.290 38.000 0.417 0.000 1.069 74 I HN -0.102 nan 8.210 nan 0.000 0.424 75 S N 0.736 116.648 115.700 0.353 0.000 2.354 75 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 75 S C -0.101 174.652 174.600 0.255 0.000 1.035 75 S CA 2.023 60.386 58.200 0.273 0.000 1.037 75 S CB -1.415 61.895 63.200 0.183 0.000 0.956 75 S HN 0.297 nan 8.310 nan 0.000 0.428 76 P HA -0.001 nan 4.420 nan 0.000 0.216 76 P C 1.573 178.951 177.300 0.130 0.000 1.150 76 P CA 1.687 64.818 63.100 0.052 0.000 0.837 76 P CB -0.371 31.230 31.700 -0.165 0.000 0.786 77 A N -0.961 122.017 122.820 0.264 0.000 1.948 77 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 77 A C 2.122 179.898 177.584 0.319 0.000 1.177 77 A CA 1.776 53.986 52.037 0.290 0.000 0.636 77 A CB -1.896 17.326 19.000 0.369 0.000 0.815 77 A HN 0.186 nan 8.150 nan 0.000 0.449 78 F N 0.119 120.189 119.950 0.201 0.000 2.113 78 F HA -0.181 4.346 4.527 0.000 0.000 0.297 78 F C 2.468 178.432 175.800 0.274 0.000 1.103 78 F CA 1.431 59.559 58.000 0.214 0.000 1.248 78 F CB -0.781 38.299 39.000 0.133 0.000 0.999 78 F HN 0.287 nan 8.300 nan 0.000 0.475 79 c N 0.233 118.848 118.600 0.025 0.000 2.413 79 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 79 c C 2.712 176.807 174.090 0.009 0.000 1.265 79 c CA 0.835 57.110 56.329 -0.090 0.000 1.752 79 c CB -1.418 41.080 42.510 -0.019 0.000 1.998 79 c HN 0.490 nan 8.230 nan 0.000 0.489 80 L N -1.090 120.124 121.223 -0.015 0.000 2.027 80 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 80 L C 2.120 179.145 176.870 0.258 0.000 1.074 80 L CA 1.829 56.605 54.840 -0.107 0.000 0.745 80 L CB -0.968 40.871 42.059 -0.365 0.000 0.898 80 L HN 0.546 nan 8.230 nan 0.000 0.433 81 W N -0.797 120.546 121.300 0.072 0.000 2.355 81 W HA -0.310 4.350 4.660 0.000 0.000 0.309 81 W C 2.641 179.095 176.519 -0.109 0.000 1.206 81 W CA 1.587 58.910 57.345 -0.036 0.000 1.284 81 W CB -0.354 29.132 29.460 0.045 0.000 1.145 81 W HN 0.181 nan 8.180 nan 0.000 0.502 82 F N 0.752 120.723 119.950 0.034 0.000 2.065 82 F HA -0.286 4.240 4.527 -0.000 0.000 0.298 82 F C 2.040 177.841 175.800 0.002 0.000 1.112 82 F CA 2.537 60.522 58.000 -0.025 0.000 1.212 82 F CB -0.720 37.927 39.000 -0.589 0.000 0.975 82 F HN -0.180 nan 8.300 nan 0.000 0.476 83 I N -0.012 120.685 120.570 0.211 0.000 2.286 83 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 83 I C 2.773 178.916 176.117 0.044 0.000 1.104 83 I CA 1.397 62.801 61.300 0.173 0.000 1.397 83 I CB -1.222 37.035 38.000 0.429 0.000 1.072 83 I HN 0.282 nan 8.210 nan 0.000 0.417 84 G N -0.578 108.267 108.800 0.075 0.000 2.421 84 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 84 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 84 G C 1.558 176.243 174.900 -0.359 0.000 1.171 84 G CA 1.110 46.110 45.100 -0.166 0.000 0.775 84 G HN 0.363 nan 8.290 nan 0.000 0.543 85 H N -0.162 118.535 119.070 -0.621 0.000 2.326 85 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 85 H C 2.316 177.489 175.328 -0.257 0.000 1.081 85 H CA 1.060 56.763 56.048 -0.576 0.000 1.334 85 H CB -0.089 29.014 29.762 -1.098 0.000 1.385 85 H HN 0.182 nan 8.280 nan 0.000 0.504 86 I N 0.832 121.210 120.570 -0.320 0.000 2.493 86 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 86 I C 1.797 177.808 176.117 -0.176 0.000 1.160 86 I CA 1.862 62.958 61.300 -0.340 0.000 1.445 86 I CB -0.783 36.849 38.000 -0.613 0.000 1.086 86 I HN 0.548 nan 8.210 nan 0.000 0.433 87 T N -2.375 112.010 114.554 -0.282 0.000 2.894 87 T HA -0.166 4.184 4.350 -0.000 0.000 0.258 87 T C 1.778 176.245 174.700 -0.387 0.000 1.043 87 T CA 0.672 62.502 62.100 -0.450 0.000 1.141 87 T CB -0.433 67.952 68.868 -0.805 0.000 0.873 87 T HN 0.323 nan 8.240 nan 0.000 0.449 88 Q N -0.175 119.438 119.800 -0.312 0.000 2.234 88 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 88 Q C 0.524 176.192 176.000 -0.553 0.000 0.980 88 Q CA 1.225 56.788 55.803 -0.400 0.000 0.869 88 Q CB -0.129 28.286 28.738 -0.538 0.000 0.912 88 Q HN 0.653 nan 8.270 nan 0.000 0.436 89 F N -1.204 118.659 119.950 -0.144 0.000 2.698 89 F HA 0.191 4.718 4.527 0.000 0.000 0.304 89 F C -0.223 175.597 175.800 0.033 0.000 1.108 89 F CA -0.760 57.179 58.000 -0.101 0.000 1.263 89 F CB 0.297 39.171 39.000 -0.210 0.000 1.013 89 F HN 0.015 nan 8.300 nan 0.000 0.532 90 Y N 0.686 121.018 120.300 0.054 0.000 2.336 90 Y HA 0.429 4.979 4.550 -0.000 0.000 0.331 90 Y C 1.391 177.302 175.900 0.018 0.000 1.211 90 Y CA 0.335 58.470 58.100 0.059 0.000 1.346 90 Y CB 0.993 39.440 38.460 -0.020 0.000 1.271 90 Y HN 0.298 nan 8.280 nan 0.000 0.538 91 G N 4.569 112.981 108.800 -0.647 0.000 2.186 91 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 91 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 91 G C 0.555 175.347 174.900 -0.180 0.000 0.982 91 G CA 1.103 45.955 45.100 -0.414 0.000 0.670 91 G HN 0.705 nan 8.290 nan 0.000 0.533 92 I N -0.705 119.793 120.570 -0.119 0.000 3.518 92 I HA 0.337 4.507 4.170 -0.000 0.000 0.260 92 I C 1.173 177.232 176.117 -0.097 0.000 1.148 92 I CA -0.192 61.070 61.300 -0.062 0.000 1.440 92 I CB 0.201 38.212 38.000 0.018 0.000 1.485 92 I HN 0.004 nan 8.210 nan 0.000 0.456 93 I N 2.018 122.492 120.570 -0.160 0.000 2.396 93 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 93 I C 1.484 177.442 176.117 -0.264 0.000 1.056 93 I CA 0.016 61.109 61.300 -0.345 0.000 1.365 93 I CB 1.480 38.970 38.000 -0.851 0.000 1.407 93 I HN 0.215 nan 8.210 nan 0.000 0.509 94 G N 4.350 113.048 108.800 -0.171 0.000 2.446 94 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 94 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 94 G C 1.237 176.146 174.900 0.016 0.000 1.168 94 G CA 0.486 45.538 45.100 -0.080 0.000 0.771 94 G HN 0.699 nan 8.290 nan 0.000 0.551 95 Q N -0.797 119.021 119.800 0.029 0.000 2.142 95 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 95 Q C 2.417 178.701 176.000 0.473 0.000 1.004 95 Q CA 2.032 57.981 55.803 0.242 0.000 0.883 95 Q CB -0.348 28.554 28.738 0.273 0.000 0.939 95 Q HN 0.623 nan 8.270 nan 0.000 0.413 96 Y N -0.037 120.368 120.300 0.175 0.000 2.220 96 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 96 Y C 2.671 178.699 175.900 0.213 0.000 1.129 96 Y CA 1.282 59.509 58.100 0.212 0.000 1.161 96 Y CB -1.103 37.456 38.460 0.166 0.000 0.997 96 Y HN 0.122 nan 8.280 nan 0.000 0.522 97 T N 0.479 115.144 114.554 0.185 0.000 2.746 97 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 97 T C 1.742 176.555 174.700 0.188 0.000 1.039 97 T CA 1.544 63.633 62.100 -0.018 0.000 1.142 97 T CB -0.253 68.446 68.868 -0.281 0.000 0.866 97 T HN 0.286 nan 8.240 nan 0.000 0.444 98 N N 1.150 119.990 118.700 0.234 0.000 2.188 98 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 98 N C 1.839 177.561 175.510 0.353 0.000 1.018 98 N CA 0.549 53.789 53.050 0.316 0.000 0.858 98 N CB -0.562 38.159 38.487 0.389 0.000 0.989 98 N HN 0.296 nan 8.380 nan 0.000 0.426 99 L N 0.674 122.127 121.223 0.383 0.000 2.017 99 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 99 L C 1.816 178.716 176.870 0.051 0.000 1.073 99 L CA 1.169 56.063 54.840 0.090 0.000 0.745 99 L CB -0.207 41.994 42.059 0.235 0.000 0.894 99 L HN 0.140 nan 8.230 nan 0.000 0.432 100 L N -0.516 120.834 121.223 0.211 0.000 2.395 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.218 100 L C 2.619 179.574 176.870 0.141 0.000 1.130 100 L CA 0.383 55.336 54.840 0.188 0.000 0.826 100 L CB -0.415 41.788 42.059 0.241 0.000 0.941 100 L HN 0.330 nan 8.230 nan 0.000 0.451 101 R N 0.856 121.454 120.500 0.163 0.000 2.120 101 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 101 R C 1.864 178.188 176.300 0.041 0.000 1.123 101 R CA 1.382 57.550 56.100 0.114 0.000 0.975 101 R CB 0.015 30.389 30.300 0.123 0.000 0.866 101 R HN 0.357 nan 8.270 nan 0.000 0.446 102 L N -0.387 120.828 121.223 -0.014 0.000 2.556 102 L HA 0.284 4.624 4.340 -0.000 0.000 0.226 102 L C 0.116 176.906 176.870 -0.133 0.000 1.089 102 L CA -0.229 54.564 54.840 -0.079 0.000 0.864 102 L CB 1.226 43.198 42.059 -0.145 0.000 1.067 102 L HN -0.039 nan 8.230 nan 0.000 0.477 103 V N -0.587 119.237 119.914 -0.149 0.000 3.048 103 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 103 V C -1.581 174.391 176.094 -0.203 0.000 1.214 103 V CA -0.826 61.337 62.300 -0.228 0.000 0.984 103 V CB 2.967 34.558 31.823 -0.387 0.000 1.054 103 V HN -0.065 nan 8.190 nan 0.000 0.430 104 D N 3.161 123.415 120.400 -0.243 0.000 2.253 104 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 104 D C -0.938 175.132 176.300 -0.383 0.000 1.049 104 D CA 0.305 54.168 54.000 -0.228 0.000 0.929 104 D CB 1.596 42.231 40.800 -0.275 0.000 1.176 104 D HN 0.273 nan 8.370 nan 0.000 0.437 105 F N 0.625 120.468 119.950 -0.179 0.000 2.492 105 F HA 0.350 4.877 4.527 -0.000 0.000 0.327 105 F C -0.283 175.356 175.800 -0.268 0.000 1.079 105 F CA -0.813 57.109 58.000 -0.131 0.000 0.967 105 F CB 1.164 40.158 39.000 -0.010 0.000 1.169 105 F HN 0.133 nan 8.300 nan 0.000 0.472 106 Y N 1.740 122.177 120.300 0.227 0.000 2.328 106 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 106 Y C -0.612 175.172 175.900 -0.194 0.000 0.958 106 Y CA -1.120 57.054 58.100 0.122 0.000 1.167 106 Y CB 1.600 40.294 38.460 0.391 0.000 1.151 106 Y HN 0.185 nan 8.280 nan 0.000 0.470 107 V N 5.386 125.250 119.914 -0.084 0.000 2.448 107 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 107 V C -0.307 175.618 176.094 -0.282 0.000 1.025 107 V CA -0.934 61.205 62.300 -0.270 0.000 0.859 107 V CB 1.760 33.507 31.823 -0.127 0.000 0.988 107 V HN 0.789 nan 8.190 nan 0.000 0.431 108 M N 8.168 127.498 119.600 -0.451 0.000 2.044 108 M HA 0.405 4.885 4.480 -0.000 0.000 0.333 108 M C -1.791 174.444 176.300 -0.108 0.000 1.004 108 M CA -1.955 53.204 55.300 -0.234 0.000 0.954 108 M CB 2.260 34.724 32.600 -0.226 0.000 1.468 108 M HN 0.366 nan 8.290 nan 0.000 0.414 109 P HA -0.023 nan 4.420 nan 0.000 0.219 109 P C -0.340 176.908 177.300 -0.087 0.000 1.150 109 P CA 0.829 63.911 63.100 -0.029 0.000 0.814 109 P CB 0.193 31.916 31.700 0.039 0.000 0.787 110 V N 0.071 119.936 119.914 -0.082 0.000 2.532 110 V HA 0.111 4.231 4.120 -0.000 0.000 0.294 110 V C 1.359 177.448 176.094 -0.008 0.000 1.036 110 V CA -0.411 61.820 62.300 -0.115 0.000 0.876 110 V CB 1.887 33.557 31.823 -0.255 0.000 1.012 110 V HN -0.271 nan 8.190 nan 0.000 0.432 111 V N 2.402 122.345 119.914 0.048 0.000 2.283 111 V HA -0.049 4.071 4.120 -0.000 0.000 0.243 111 V C 1.439 177.603 176.094 0.117 0.000 1.039 111 V CA 1.673 64.046 62.300 0.121 0.000 1.016 111 V CB -0.224 31.708 31.823 0.182 0.000 0.650 111 V HN 0.891 nan 8.190 nan 0.000 0.449 112 N N 1.175 119.949 118.700 0.123 0.000 3.298 112 N HA 0.066 4.806 4.740 -0.000 0.000 0.292 112 N C 0.969 176.601 175.510 0.203 0.000 1.271 112 N CA 0.330 53.488 53.050 0.179 0.000 1.184 112 N CB 0.638 39.255 38.487 0.217 0.000 1.452 112 N HN 0.289 nan 8.380 nan 0.000 0.534 113 V N -0.825 119.183 119.914 0.157 0.000 2.332 113 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 113 V C 1.400 177.618 176.094 0.206 0.000 1.055 113 V CA 1.625 64.002 62.300 0.127 0.000 1.038 113 V CB -0.345 31.519 31.823 0.069 0.000 0.651 113 V HN 0.214 nan 8.190 nan 0.000 0.450 114 D N 1.814 122.381 120.400 0.279 0.000 2.084 114 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 114 D C 2.303 178.789 176.300 0.309 0.000 0.990 114 D CA 2.042 56.235 54.000 0.321 0.000 0.826 114 D CB -0.926 40.070 40.800 0.326 0.000 0.971 114 D HN 0.566 nan 8.370 nan 0.000 0.453 115 G N -0.491 108.521 108.800 0.353 0.000 2.432 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 115 G C 1.588 176.797 174.900 0.515 0.000 1.135 115 G CA 0.539 45.929 45.100 0.483 0.000 0.767 115 G HN 0.251 nan 8.290 nan 0.000 0.550 116 Y N 1.469 121.952 120.300 0.305 0.000 2.114 116 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 116 Y C 2.428 178.493 175.900 0.275 0.000 1.143 116 Y CA 1.975 60.242 58.100 0.278 0.000 1.135 116 Y CB -0.324 38.203 38.460 0.112 0.000 0.980 116 Y HN 0.282 nan 8.280 nan 0.000 0.499 117 D N -1.361 119.132 120.400 0.155 0.000 2.144 117 D HA -0.245 4.395 4.640 -0.000 0.000 0.200 117 D C 2.026 178.420 176.300 0.157 0.000 0.978 117 D CA 1.258 55.279 54.000 0.035 0.000 0.833 117 D CB -0.537 40.281 40.800 0.030 0.000 0.961 117 D HN 0.469 nan 8.370 nan 0.000 0.470 118 Y N 0.803 121.153 120.300 0.083 0.000 2.224 118 Y HA -0.209 4.340 4.550 -0.000 0.000 0.289 118 Y C 2.474 178.422 175.900 0.081 0.000 1.146 118 Y CA 2.002 60.106 58.100 0.006 0.000 1.182 118 Y CB -0.460 37.895 38.460 -0.176 0.000 0.983 118 Y HN 0.070 nan 8.280 nan 0.000 0.524 119 S N -1.632 114.251 115.700 0.304 0.000 2.447 119 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 119 S C 1.685 176.466 174.600 0.302 0.000 1.006 119 S CA 0.919 59.317 58.200 0.330 0.000 0.957 119 S CB -0.952 62.571 63.200 0.539 0.000 0.773 119 S HN 0.582 nan 8.310 nan 0.000 0.507 120 W N 2.005 123.322 121.300 0.029 0.000 2.441 120 W HA 0.323 4.983 4.660 -0.000 0.000 0.302 120 W C 2.580 179.078 176.519 -0.035 0.000 1.191 120 W CA 0.654 57.996 57.345 -0.004 0.000 1.327 120 W CB -0.029 29.287 29.460 -0.240 0.000 1.128 120 W HN 0.261 nan 8.180 nan 0.000 0.522 121 K N -0.813 119.654 120.400 0.112 0.000 2.284 121 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 121 K C 1.606 178.128 176.600 -0.129 0.000 1.048 121 K CA 0.827 57.118 56.287 0.007 0.000 0.987 121 K CB 0.253 32.756 32.500 0.004 0.000 0.800 121 K HN -0.003 nan 8.250 nan 0.000 0.486 122 K N -1.014 119.207 120.400 -0.299 0.000 2.585 122 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 122 K C -0.094 176.285 176.600 -0.369 0.000 1.403 122 K CA 0.042 56.058 56.287 -0.452 0.000 1.021 122 K CB 0.739 32.672 32.500 -0.945 0.000 1.558 122 K HN -0.135 nan 8.250 nan 0.000 0.524 123 N N 0.966 119.439 118.700 -0.378 0.000 2.640 123 N HA 0.117 4.857 4.740 -0.000 0.000 0.262 123 N C -0.110 175.432 175.510 0.054 0.000 1.174 123 N CA -0.032 52.966 53.050 -0.087 0.000 0.791 123 N CB 1.256 39.795 38.487 0.086 0.000 1.279 123 N HN -0.109 nan 8.380 nan 0.000 0.535 124 R N 2.461 122.947 120.500 -0.023 0.000 2.170 124 R HA 0.059 4.399 4.340 -0.000 0.000 0.242 124 R C 1.021 177.270 176.300 -0.086 0.000 1.145 124 R CA 1.642 57.680 56.100 -0.103 0.000 0.984 124 R CB -0.011 30.147 30.300 -0.237 0.000 0.869 124 R HN 0.511 nan 8.270 nan 0.000 0.455 125 M N -0.607 118.998 119.600 0.008 0.000 2.453 125 M HA 0.073 4.553 4.480 -0.000 0.000 0.239 125 M C -0.370 175.963 176.300 0.056 0.000 1.151 125 M CA -0.404 54.884 55.300 -0.020 0.000 0.989 125 M CB -0.689 31.915 32.600 0.005 0.000 1.548 125 M HN 0.184 nan 8.290 nan 0.000 0.479 126 W N 1.572 122.878 121.300 0.010 0.000 2.190 126 W HA 0.028 4.688 4.660 0.000 0.000 0.330 126 W C 1.053 177.590 176.519 0.030 0.000 1.299 126 W CA 0.451 57.850 57.345 0.089 0.000 1.215 126 W CB 0.821 30.456 29.460 0.291 0.000 1.147 126 W HN 0.306 nan 8.180 nan 0.000 0.563 127 R N 2.851 123.015 120.500 -0.559 0.000 2.243 127 R HA 0.092 4.432 4.340 -0.000 0.000 0.193 127 R C 0.560 176.725 176.300 -0.225 0.000 0.933 127 R CA 0.218 56.104 56.100 -0.356 0.000 1.105 127 R CB 0.203 30.239 30.300 -0.440 0.000 1.169 127 R HN 0.311 nan 8.270 nan 0.000 0.599 128 K N 1.617 121.664 120.400 -0.589 0.000 2.140 128 K HA 0.056 4.376 4.320 -0.000 0.000 0.237 128 K C 0.280 177.025 176.600 0.242 0.000 1.045 128 K CA -0.384 55.823 56.287 -0.134 0.000 0.896 128 K CB 0.222 32.592 32.500 -0.217 0.000 1.122 128 K HN 0.189 nan 8.250 nan 0.000 0.503 129 N N 0.463 119.320 118.700 0.262 0.000 2.327 129 N HA 0.012 4.752 4.740 -0.000 0.000 0.285 129 N C 0.071 175.791 175.510 0.349 0.000 1.299 129 N CA 0.117 53.347 53.050 0.300 0.000 0.944 129 N CB 0.317 38.915 38.487 0.186 0.000 1.067 129 N HN 0.287 nan 8.380 nan 0.000 0.514 130 R N -0.782 119.807 120.500 0.147 0.000 2.690 130 R HA 0.203 4.543 4.340 -0.000 0.000 0.419 130 R C -0.279 175.828 176.300 -0.321 0.000 1.090 130 R CA -0.365 55.721 56.100 -0.023 0.000 1.064 130 R CB -0.761 29.507 30.300 -0.053 0.000 1.391 130 R HN 0.772 nan 8.270 nan 0.000 0.586 131 S N -0.180 115.204 115.700 -0.527 0.000 2.603 131 S HA 0.517 4.987 4.470 -0.000 0.000 0.268 131 S C -0.149 173.929 174.600 -0.871 0.000 1.317 131 S CA -0.429 56.903 58.200 -1.446 0.000 1.012 131 S CB 1.309 63.968 63.200 -0.900 0.000 0.926 131 S HN 0.264 nan 8.310 nan 0.000 0.539 132 F N 1.197 120.395 119.950 -1.254 0.000 2.578 132 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 132 F C -1.954 173.474 175.800 -0.620 0.000 1.094 132 F CA -1.117 56.546 58.000 -0.561 0.000 0.923 132 F CB 1.458 40.319 39.000 -0.231 0.000 1.230 132 F HN 0.653 nan 8.300 nan 0.000 0.450 133 Y N 3.949 123.708 120.300 -0.902 0.000 2.376 133 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 133 Y C 0.894 176.160 175.900 -1.058 0.000 0.965 133 Y CA -0.426 57.296 58.100 -0.630 0.000 1.078 133 Y CB 1.856 40.154 38.460 -0.270 0.000 1.193 133 Y HN 0.766 nan 8.280 nan 0.000 0.452 134 A N 2.193 124.800 122.820 -0.356 0.000 1.940 134 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 134 A C 1.557 179.083 177.584 -0.098 0.000 1.190 134 A CA 2.434 54.394 52.037 -0.128 0.000 0.647 134 A CB -0.372 18.671 19.000 0.071 0.000 0.821 134 A HN 0.848 nan 8.150 nan 0.000 0.457 135 N N 0.102 118.747 118.700 -0.092 0.000 2.270 135 N HA 0.027 4.767 4.740 -0.000 0.000 0.198 135 N C -0.506 175.011 175.510 0.012 0.000 1.117 135 N CA -0.043 53.011 53.050 0.007 0.000 0.845 135 N CB -0.109 38.393 38.487 0.025 0.000 0.980 135 N HN 0.401 nan 8.380 nan 0.000 0.486 136 N N 0.349 118.992 118.700 -0.095 0.000 2.503 136 N HA -0.029 4.711 4.740 -0.000 0.000 0.267 136 N C 1.028 176.675 175.510 0.228 0.000 1.214 136 N CA 0.006 53.054 53.050 -0.003 0.000 0.959 136 N CB 0.762 39.191 38.487 -0.097 0.000 1.142 136 N HN 0.157 nan 8.380 nan 0.000 0.455 137 H N -0.116 119.005 119.070 0.084 0.000 2.535 137 H HA 0.292 4.848 4.556 -0.000 0.000 0.273 137 H C -0.303 175.115 175.328 0.149 0.000 0.983 137 H CA 0.530 56.648 56.048 0.117 0.000 1.238 137 H CB 0.317 30.104 29.762 0.042 0.000 1.412 137 H HN 0.398 nan 8.280 nan 0.000 0.562 138 c N -0.124 118.549 118.600 0.123 0.000 2.971 138 c HA 0.494 5.064 4.570 -0.000 0.000 0.310 138 c C -0.089 174.123 174.090 0.203 0.000 1.285 138 c CA -1.130 55.238 56.329 0.066 0.000 1.593 138 c CB 1.557 44.081 42.510 0.024 0.000 2.076 138 c HN 0.260 nan 8.230 nan 0.000 0.472 139 I N 1.989 122.668 120.570 0.182 0.000 2.428 139 I HA 0.628 4.798 4.170 -0.000 0.000 0.296 139 I C 0.578 176.864 176.117 0.282 0.000 0.985 139 I CA 1.030 62.449 61.300 0.200 0.000 1.260 139 I CB 1.164 39.172 38.000 0.013 0.000 1.389 139 I HN 0.997 nan 8.210 nan 0.000 0.484 140 G N 3.185 112.124 108.800 0.231 0.000 3.069 140 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 140 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 140 G C -0.731 174.347 174.900 0.296 0.000 1.161 140 G CA -1.045 44.223 45.100 0.279 0.000 0.804 140 G HN 0.555 nan 8.290 nan 0.000 0.608 141 T N 1.927 116.617 114.554 0.227 0.000 2.859 141 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 141 T C -0.162 174.601 174.700 0.105 0.000 1.005 141 T CA -0.403 61.800 62.100 0.172 0.000 1.025 141 T CB 1.777 70.666 68.868 0.036 0.000 0.977 141 T HN 0.667 nan 8.240 nan 0.000 0.458 142 D N 2.583 123.033 120.400 0.084 0.000 2.344 142 D HA 0.096 4.736 4.640 -0.000 0.000 0.253 142 D C 1.307 177.700 176.300 0.156 0.000 1.255 142 D CA -0.180 53.900 54.000 0.133 0.000 0.894 142 D CB 0.366 41.234 40.800 0.114 0.000 1.067 142 D HN 0.431 nan 8.370 nan 0.000 0.492 143 L N 3.356 124.686 121.223 0.177 0.000 2.127 143 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 143 L C 1.616 178.629 176.870 0.239 0.000 1.089 143 L CA 0.763 55.681 54.840 0.129 0.000 0.757 143 L CB -0.319 41.813 42.059 0.121 0.000 0.899 143 L HN 0.322 nan 8.230 nan 0.000 0.434 144 N N -0.142 118.758 118.700 0.334 0.000 2.362 144 N HA -0.025 4.715 4.740 -0.000 0.000 0.204 144 N C 0.939 176.673 175.510 0.372 0.000 1.166 144 N CA 0.233 53.541 53.050 0.430 0.000 0.831 144 N CB 0.230 38.968 38.487 0.417 0.000 1.008 144 N HN 0.085 nan 8.380 nan 0.000 0.472 145 R N -0.875 119.793 120.500 0.280 0.000 2.535 145 R HA 0.226 4.566 4.340 -0.000 0.000 0.323 145 R C 0.469 176.932 176.300 0.273 0.000 0.979 145 R CA -0.064 56.162 56.100 0.209 0.000 1.120 145 R CB -0.253 30.086 30.300 0.064 0.000 1.306 145 R HN 0.268 nan 8.270 nan 0.000 0.540 146 N N 0.043 118.893 118.700 0.249 0.000 2.205 146 N HA 0.098 4.838 4.740 -0.000 0.000 0.201 146 N C -0.500 174.961 175.510 -0.080 0.000 1.128 146 N CA -0.062 53.069 53.050 0.134 0.000 0.867 146 N CB 0.458 38.885 38.487 -0.100 0.000 0.996 146 N HN -0.093 nan 8.380 nan 0.000 0.503 147 F N 0.930 120.877 119.950 -0.006 0.000 2.380 147 F HA 0.342 4.869 4.527 -0.000 0.000 0.325 147 F C 1.257 176.933 175.800 -0.207 0.000 1.136 147 F CA -0.714 57.130 58.000 -0.260 0.000 1.171 147 F CB 0.871 39.719 39.000 -0.253 0.000 1.230 147 F HN -0.090 nan 8.300 nan 0.000 0.554 148 A N 1.669 124.333 122.820 -0.260 0.000 3.117 148 A HA 0.317 4.637 4.320 -0.000 0.000 0.255 148 A C 0.516 178.226 177.584 0.211 0.000 1.583 148 A CA -0.144 51.824 52.037 -0.115 0.000 1.234 148 A CB -1.510 17.398 19.000 -0.152 0.000 1.076 148 A HN 0.661 nan 8.150 nan 0.000 0.653 149 S N -0.030 115.844 115.700 0.290 0.000 2.617 149 S HA 0.228 4.698 4.470 -0.000 0.000 0.259 149 S C 0.145 174.754 174.600 0.014 0.000 1.301 149 S CA -0.449 57.911 58.200 0.266 0.000 0.984 149 S CB 0.281 63.677 63.200 0.326 0.000 0.954 149 S HN 0.451 nan 8.310 nan 0.000 0.572 150 K N 1.319 121.519 120.400 -0.334 0.000 2.079 150 K HA 0.124 4.444 4.320 -0.000 0.000 0.255 150 K C -1.123 175.256 176.600 -0.368 0.000 1.114 150 K CA 0.298 56.287 56.287 -0.497 0.000 1.056 150 K CB -0.438 31.617 32.500 -0.742 0.000 1.176 150 K HN 0.615 nan 8.250 nan 0.000 0.353 151 W N 2.643 123.925 121.300 -0.029 0.000 3.624 151 W HA 0.149 4.809 4.660 0.000 0.000 0.312 151 W C -0.104 176.420 176.519 0.008 0.000 1.203 151 W CA -0.882 56.460 57.345 -0.005 0.000 1.225 151 W CB 0.898 30.340 29.460 -0.031 0.000 1.321 151 W HN 0.563 nan 8.180 nan 0.000 0.506 152 c N 3.807 121.852 118.600 -0.925 0.000 4.331 152 c HA -0.234 4.336 4.570 -0.000 0.000 0.293 152 c C 0.969 174.835 174.090 -0.374 0.000 1.436 152 c CA 1.758 57.544 56.329 -0.904 0.000 1.993 152 c CB -2.328 39.236 42.510 -1.577 0.000 1.266 152 c HN 0.809 nan 8.230 nan 0.000 0.795 153 E N -0.191 119.904 120.200 -0.176 0.000 3.751 153 E HA 0.261 4.611 4.350 -0.000 0.000 0.281 153 E C 0.219 176.781 176.600 -0.063 0.000 1.086 153 E CA -0.764 55.598 56.400 -0.064 0.000 1.579 153 E CB 0.151 29.878 29.700 0.046 0.000 1.666 153 E HN 0.572 nan 8.360 nan 0.000 0.655 154 E N -0.196 119.986 120.200 -0.030 0.000 2.480 154 E HA 0.007 4.357 4.350 -0.000 0.000 0.258 154 E C 0.138 176.723 176.600 -0.025 0.000 0.984 154 E CA 0.922 57.302 56.400 -0.033 0.000 0.930 154 E CB -0.012 29.673 29.700 -0.026 0.000 0.936 154 E HN 0.700 nan 8.360 nan 0.000 0.466 155 G N 2.177 110.953 108.800 -0.039 0.000 2.201 155 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 155 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 155 G C -0.011 174.858 174.900 -0.051 0.000 0.994 155 G CA -0.019 45.064 45.100 -0.028 0.000 0.644 155 G HN 0.880 nan 8.290 nan 0.000 0.508 156 A N -0.880 121.890 122.820 -0.083 0.000 2.483 156 A HA 0.975 5.295 4.320 -0.000 0.000 0.286 156 A C -0.134 177.380 177.584 -0.116 0.000 1.207 156 A CA 0.418 52.387 52.037 -0.113 0.000 0.764 156 A CB 1.632 20.520 19.000 -0.186 0.000 1.341 156 A HN 1.697 nan 8.150 nan 0.000 0.428 157 S N -0.904 114.740 115.700 -0.095 0.000 2.538 157 S HA 0.478 4.948 4.470 -0.000 0.000 0.288 157 S C 0.592 175.204 174.600 0.021 0.000 1.108 157 S CA 0.243 58.417 58.200 -0.043 0.000 0.971 157 S CB 1.417 64.609 63.200 -0.013 0.000 1.041 157 S HN 1.648 nan 8.310 nan 0.000 0.483 158 S N 2.437 118.138 115.700 0.002 0.000 2.650 158 S HA 0.188 4.658 4.470 -0.000 0.000 0.219 158 S C 0.545 175.226 174.600 0.136 0.000 0.960 158 S CA -0.147 58.093 58.200 0.065 0.000 0.925 158 S CB -0.161 63.036 63.200 -0.006 0.000 0.775 158 S HN 0.569 nan 8.310 nan 0.000 0.525 159 S N 1.426 117.159 115.700 0.054 0.000 2.478 159 S HA 0.452 4.922 4.470 -0.000 0.000 0.312 159 S C 1.049 175.388 174.600 -0.436 0.000 1.094 159 S CA -0.208 57.907 58.200 -0.142 0.000 1.081 159 S CB 1.473 64.626 63.200 -0.078 0.000 1.007 159 S HN 0.435 nan 8.310 nan 0.000 0.475 160 S N 3.068 118.308 115.700 -0.768 0.000 2.447 160 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 160 S C 1.577 175.941 174.600 -0.393 0.000 1.006 160 S CA 0.866 58.398 58.200 -1.113 0.000 0.957 160 S CB -0.765 61.997 63.200 -0.730 0.000 0.773 160 S HN 0.743 nan 8.310 nan 0.000 0.507 161 c N 2.599 121.084 118.600 -0.193 0.000 2.562 161 c HA 0.356 4.926 4.570 -0.000 0.000 0.266 161 c C 1.716 175.769 174.090 -0.062 0.000 1.382 161 c CA -0.096 56.197 56.329 -0.060 0.000 1.742 161 c CB -1.624 40.897 42.510 0.019 0.000 1.812 161 c HN 0.752 nan 8.230 nan 0.000 0.559 162 S N 0.522 116.173 115.700 -0.082 0.000 2.617 162 S HA 0.259 4.729 4.470 -0.000 0.000 0.283 162 S C 0.735 175.296 174.600 -0.065 0.000 1.189 162 S CA -0.274 57.889 58.200 -0.062 0.000 1.036 162 S CB 0.819 63.990 63.200 -0.048 0.000 1.014 162 S HN 0.419 nan 8.310 nan 0.000 0.522 163 E N 1.376 121.511 120.200 -0.108 0.000 2.338 163 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 163 E C 0.972 177.504 176.600 -0.113 0.000 1.007 163 E CA 1.403 57.705 56.400 -0.164 0.000 0.849 163 E CB -0.231 29.352 29.700 -0.195 0.000 0.774 163 E HN 0.900 nan 8.360 nan 0.000 0.506 164 T N -1.982 112.534 114.554 -0.063 0.000 3.269 164 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 164 T C 0.093 174.811 174.700 0.030 0.000 0.993 164 T CA -0.686 61.395 62.100 -0.032 0.000 0.909 164 T CB -0.682 68.139 68.868 -0.078 0.000 1.115 164 T HN -0.046 nan 8.240 nan 0.000 0.543 165 Y N 2.388 122.639 120.300 -0.081 0.000 2.805 165 Y HA 0.166 4.716 4.550 -0.000 0.000 0.331 165 Y C 1.623 177.497 175.900 -0.044 0.000 1.241 165 Y CA -1.465 56.595 58.100 -0.067 0.000 1.546 165 Y CB 0.166 38.604 38.460 -0.036 0.000 1.248 165 Y HN 0.584 nan 8.280 nan 0.000 0.559 166 c N 4.294 122.660 118.600 -0.391 0.000 2.562 166 c HA 0.585 5.155 4.570 -0.000 0.000 0.266 166 c C 1.234 175.087 174.090 -0.395 0.000 1.382 166 c CA 0.058 56.150 56.329 -0.396 0.000 1.742 166 c CB -1.604 40.495 42.510 -0.685 0.000 1.812 166 c HN 1.411 nan 8.230 nan 0.000 0.559 167 G N 0.479 108.553 108.800 -1.209 0.000 2.660 167 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 167 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 167 G C 0.073 174.669 174.900 -0.507 0.000 1.345 167 G CA -0.049 44.502 45.100 -0.915 0.000 0.877 167 G HN 0.402 nan 8.290 nan 0.000 0.549 168 L N -0.315 120.579 121.223 -0.547 0.000 2.162 168 L HA 0.286 4.626 4.340 -0.000 0.000 0.205 168 L C 1.260 178.095 176.870 -0.058 0.000 1.086 168 L CA 2.160 56.771 54.840 -0.382 0.000 0.778 168 L CB -0.410 41.210 42.059 -0.733 0.000 0.928 168 L HN 0.850 nan 8.230 nan 0.000 0.446 169 Y N -4.535 115.622 120.300 -0.238 0.000 2.750 169 Y HA 0.498 5.048 4.550 -0.000 0.000 0.335 169 Y C -2.932 172.464 175.900 -0.841 0.000 1.252 169 Y CA -2.894 54.822 58.100 -0.641 0.000 1.064 169 Y CB -0.074 38.132 38.460 -0.425 0.000 1.321 169 Y HN -0.257 nan 8.280 nan 0.000 0.451 170 P HA 0.138 nan 4.420 nan 0.000 0.267 170 P C -0.661 176.375 177.300 -0.439 0.000 1.205 170 P CA 1.023 63.593 63.100 -0.883 0.000 0.765 170 P CB 0.413 31.596 31.700 -0.861 0.000 0.828 171 E N 0.310 120.237 120.200 -0.455 0.000 3.286 171 E HA -0.227 4.123 4.350 -0.000 0.000 0.292 171 E C 0.940 177.351 176.600 -0.315 0.000 0.928 171 E CA 0.815 56.993 56.400 -0.369 0.000 0.982 171 E CB -1.999 27.532 29.700 -0.283 0.000 1.500 171 E HN 0.638 nan 8.360 nan 0.000 0.441 172 S N -0.266 115.062 115.700 -0.619 0.000 2.419 172 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 172 S C 0.834 175.306 174.600 -0.212 0.000 1.016 172 S CA 0.808 58.541 58.200 -0.777 0.000 0.974 172 S CB 0.112 62.578 63.200 -1.224 0.000 0.786 172 S HN 0.197 nan 8.310 nan 0.000 0.492 173 E N 2.689 122.781 120.200 -0.179 0.000 2.259 173 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 173 E C -1.781 174.794 176.600 -0.043 0.000 1.037 173 E CA -2.796 53.575 56.400 -0.049 0.000 0.854 173 E CB 0.823 30.482 29.700 -0.070 0.000 1.051 173 E HN 0.224 nan 8.360 nan 0.000 0.409 174 P HA -0.130 nan 4.420 nan 0.000 0.220 174 P C 0.579 177.889 177.300 0.016 0.000 1.148 174 P CA 1.063 64.188 63.100 0.042 0.000 0.803 174 P CB 0.557 32.312 31.700 0.092 0.000 0.782 175 E N -0.257 119.961 120.200 0.030 0.000 2.072 175 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 175 E C 2.105 178.686 176.600 -0.032 0.000 0.985 175 E CA 0.901 57.321 56.400 0.034 0.000 0.801 175 E CB -1.116 28.631 29.700 0.079 0.000 0.750 175 E HN 0.050 nan 8.360 nan 0.000 0.452 176 V N 0.729 120.543 119.914 -0.167 0.000 2.488 176 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 176 V C 2.192 178.072 176.094 -0.356 0.000 1.046 176 V CA 1.547 63.585 62.300 -0.437 0.000 1.053 176 V CB -0.316 31.033 31.823 -0.790 0.000 0.679 176 V HN 0.129 nan 8.190 nan 0.000 0.458 177 K N 0.963 121.228 120.400 -0.224 0.000 2.063 177 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 177 K C 2.116 178.684 176.600 -0.052 0.000 1.048 177 K CA 1.743 57.948 56.287 -0.137 0.000 0.928 177 K CB -0.552 31.908 32.500 -0.065 0.000 0.713 177 K HN 0.403 nan 8.250 nan 0.000 0.442 178 A N -0.011 122.801 122.820 -0.014 0.000 1.877 178 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 178 A C 2.307 179.948 177.584 0.096 0.000 1.186 178 A CA 1.877 53.941 52.037 0.044 0.000 0.620 178 A CB -0.785 18.233 19.000 0.032 0.000 0.822 178 A HN 0.145 nan 8.150 nan 0.000 0.443 179 V N -0.226 119.742 119.914 0.089 0.000 2.270 179 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 179 V C 3.076 179.238 176.094 0.113 0.000 1.043 179 V CA 1.923 64.306 62.300 0.138 0.000 1.014 179 V CB -1.227 30.754 31.823 0.263 0.000 0.645 179 V HN 0.612 nan 8.190 nan 0.000 0.447 180 A N -0.499 122.344 122.820 0.038 0.000 1.940 180 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 180 A C 2.451 180.145 177.584 0.182 0.000 1.176 180 A CA 2.337 54.376 52.037 0.002 0.000 0.631 180 A CB -0.586 18.138 19.000 -0.460 0.000 0.814 180 A HN 0.522 nan 8.150 nan 0.000 0.446 181 S N -1.490 114.275 115.700 0.107 0.000 2.395 181 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 181 S C 1.600 176.277 174.600 0.127 0.000 1.027 181 S CA 1.002 59.270 58.200 0.114 0.000 0.965 181 S CB -0.447 62.803 63.200 0.084 0.000 0.812 181 S HN 0.626 nan 8.310 nan 0.000 0.482 182 F N 2.553 122.513 119.950 0.017 0.000 2.102 182 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 182 F C 1.745 177.517 175.800 -0.048 0.000 1.105 182 F CA 1.283 59.277 58.000 -0.011 0.000 1.239 182 F CB -0.349 38.654 39.000 0.006 0.000 0.991 182 F HN 0.082 nan 8.300 nan 0.000 0.474 183 L N -0.193 121.050 121.223 0.034 0.000 2.093 183 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 183 L C 2.651 179.468 176.870 -0.089 0.000 1.085 183 L CA 1.264 56.062 54.840 -0.070 0.000 0.755 183 L CB -0.656 41.408 42.059 0.008 0.000 0.904 183 L HN 0.022 nan 8.230 nan 0.000 0.435 184 R N -0.312 120.205 120.500 0.029 0.000 2.081 184 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 184 R C 2.454 178.707 176.300 -0.078 0.000 1.131 184 R CA 1.366 57.465 56.100 -0.002 0.000 0.960 184 R CB -0.281 30.073 30.300 0.091 0.000 0.856 184 R HN 0.253 nan 8.270 nan 0.000 0.436 185 R N 0.378 120.805 120.500 -0.121 0.000 2.096 185 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 185 R C 0.713 176.884 176.300 -0.215 0.000 1.127 185 R CA 1.242 57.249 56.100 -0.156 0.000 0.968 185 R CB 0.125 30.317 30.300 -0.180 0.000 0.861 185 R HN 0.228 nan 8.270 nan 0.000 0.440 186 N N 0.277 118.779 118.700 -0.329 0.000 2.275 186 N HA -0.009 4.731 4.740 -0.000 0.000 0.236 186 N C 0.750 176.166 175.510 -0.157 0.000 1.154 186 N CA 0.003 52.877 53.050 -0.293 0.000 0.866 186 N CB 0.724 38.869 38.487 -0.570 0.000 1.093 186 N HN 0.142 nan 8.380 nan 0.000 0.515 187 I N 1.498 121.989 120.570 -0.132 0.000 2.335 187 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 187 I C 0.971 177.050 176.117 -0.064 0.000 1.129 187 I CA 1.275 62.514 61.300 -0.102 0.000 1.402 187 I CB -0.027 37.899 38.000 -0.122 0.000 1.069 187 I HN 0.017 nan 8.210 nan 0.000 0.424 188 N N 1.452 120.121 118.700 -0.051 0.000 2.535 188 N HA 0.015 4.755 4.740 -0.000 0.000 0.203 188 N C 0.061 175.571 175.510 -0.002 0.000 1.301 188 N CA 0.058 53.090 53.050 -0.029 0.000 0.859 188 N CB -0.739 37.732 38.487 -0.027 0.000 1.055 188 N HN 0.227 nan 8.380 nan 0.000 0.457 189 I N 0.674 121.300 120.570 0.094 0.000 2.749 189 I HA -0.348 3.822 4.170 -0.000 0.000 0.128 189 I C 1.146 177.329 176.117 0.111 0.000 0.884 189 I CA 1.040 62.429 61.300 0.148 0.000 2.783 189 I CB 0.383 38.478 38.000 0.158 0.000 0.569 189 I HN 0.096 nan 8.210 nan 0.000 0.352 190 K N 4.117 124.602 120.400 0.140 0.000 2.450 190 K HA 0.629 4.949 4.320 -0.000 0.000 0.206 190 K C -0.015 176.737 176.600 0.253 0.000 1.148 190 K CA 0.688 57.069 56.287 0.157 0.000 1.014 190 K CB 1.107 33.684 32.500 0.127 0.000 0.966 190 K HN 0.677 nan 8.250 nan 0.000 0.566 191 A N 0.550 123.530 122.820 0.266 0.000 2.594 191 A HA 0.616 4.936 4.320 -0.000 0.000 0.295 191 A C -2.125 175.716 177.584 0.427 0.000 1.071 191 A CA -0.650 51.602 52.037 0.359 0.000 0.685 191 A CB 1.211 20.413 19.000 0.337 0.000 1.285 191 A HN 0.141 nan 8.150 nan 0.000 0.405 192 Y N 1.568 122.065 120.300 0.330 0.000 2.338 192 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 192 Y C -1.237 174.910 175.900 0.411 0.000 0.968 192 Y CA -0.784 57.548 58.100 0.387 0.000 1.123 192 Y CB 1.298 39.911 38.460 0.256 0.000 1.165 192 Y HN 0.573 nan 8.280 nan 0.000 0.452 193 I N 5.381 125.920 120.570 -0.052 0.000 2.447 193 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 193 I C -0.638 175.359 176.117 -0.200 0.000 1.023 193 I CA -0.751 60.542 61.300 -0.011 0.000 1.083 193 I CB 1.980 40.030 38.000 0.083 0.000 1.245 193 I HN 0.524 nan 8.210 nan 0.000 0.434 194 S N 7.297 122.972 115.700 -0.042 0.000 2.449 194 S HA 0.637 5.107 4.470 -0.000 0.000 0.310 194 S C -0.409 174.381 174.600 0.315 0.000 1.096 194 S CA -0.730 57.552 58.200 0.137 0.000 1.095 194 S CB 0.732 64.152 63.200 0.367 0.000 1.007 194 S HN 0.393 nan 8.310 nan 0.000 0.474 195 M N 5.485 125.228 119.600 0.240 0.000 2.180 195 M HA 0.458 4.938 4.480 -0.000 0.000 0.350 195 M C -0.035 176.391 176.300 0.210 0.000 1.125 195 M CA -0.126 55.304 55.300 0.217 0.000 1.031 195 M CB 0.647 33.326 32.600 0.133 0.000 1.623 195 M HN 0.726 nan 8.290 nan 0.000 0.451 196 H N 0.203 119.375 119.070 0.171 0.000 2.949 196 H HA 0.772 5.328 4.556 -0.000 0.000 0.310 196 H C -0.537 174.933 175.328 0.238 0.000 1.405 196 H CA -0.721 55.469 56.048 0.235 0.000 1.253 196 H CB 2.344 32.261 29.762 0.258 0.000 1.932 196 H HN 0.703 nan 8.280 nan 0.000 0.602 197 S N -0.182 115.778 115.700 0.433 0.000 2.596 197 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 197 S C -1.432 173.384 174.600 0.360 0.000 1.155 197 S CA -0.909 57.505 58.200 0.357 0.000 0.827 197 S CB 1.734 65.155 63.200 0.368 0.000 1.130 197 S HN 0.644 nan 8.310 nan 0.000 0.467 198 Y N -0.750 119.574 120.300 0.040 0.000 2.730 198 Y HA 0.889 5.439 4.550 -0.000 0.000 0.325 198 Y C 0.963 176.812 175.900 -0.085 0.000 1.132 198 Y CA -0.436 57.626 58.100 -0.064 0.000 1.206 198 Y CB 0.812 39.144 38.460 -0.213 0.000 1.390 198 Y HN 1.660 nan 8.280 nan 0.000 0.555 199 S N -2.340 113.386 115.700 0.042 0.000 2.066 199 S HA -0.211 4.259 4.470 -0.000 0.000 0.234 199 S C -0.371 174.143 174.600 -0.143 0.000 1.363 199 S CA 0.106 58.264 58.200 -0.071 0.000 1.043 199 S CB -2.344 60.703 63.200 -0.253 0.000 1.319 199 S HN 1.028 nan 8.310 nan 0.000 0.645 200 Q N -0.150 119.497 119.800 -0.254 0.000 2.455 200 Q HA -0.206 4.134 4.340 -0.000 0.000 0.343 200 Q C -0.603 175.178 176.000 -0.366 0.000 1.458 200 Q CA 1.440 56.764 55.803 -0.798 0.000 0.923 200 Q CB -1.802 26.378 28.738 -0.930 0.000 1.149 200 Q HN 0.913 nan 8.270 nan 0.000 0.357 201 H N -0.232 118.768 119.070 -0.115 0.000 3.026 201 H HA 0.567 5.123 4.556 -0.000 0.000 0.352 201 H C -1.204 174.221 175.328 0.161 0.000 1.090 201 H CA -0.503 55.570 56.048 0.041 0.000 1.268 201 H CB 1.054 30.776 29.762 -0.067 0.000 1.816 201 H HN 0.260 nan 8.280 nan 0.000 0.518 202 I N 6.118 126.644 120.570 -0.073 0.000 2.339 202 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 202 I C -0.155 175.964 176.117 0.004 0.000 0.994 202 I CA -1.041 60.290 61.300 0.052 0.000 1.191 202 I CB 1.281 39.338 38.000 0.095 0.000 1.343 202 I HN 0.360 nan 8.210 nan 0.000 0.458 203 V N 4.724 124.691 119.914 0.088 0.000 3.019 203 V HA 0.785 4.905 4.120 -0.000 0.000 0.317 203 V C -0.848 175.330 176.094 0.139 0.000 1.094 203 V CA -0.535 61.735 62.300 -0.050 0.000 1.000 203 V CB 1.955 33.709 31.823 -0.116 0.000 1.060 203 V HN 0.660 nan 8.190 nan 0.000 0.443 204 F N -0.865 119.092 119.950 0.011 0.000 2.685 204 F HA 0.967 5.494 4.527 -0.000 0.000 0.315 204 F C -3.105 172.575 175.800 -0.199 0.000 1.126 204 F CA -2.963 54.938 58.000 -0.164 0.000 0.950 204 F CB 0.707 39.532 39.000 -0.292 0.000 1.360 204 F HN 0.319 nan 8.300 nan 0.000 0.469 205 P HA 0.092 nan 4.420 nan 0.000 0.267 205 P C -1.427 175.643 177.300 -0.384 0.000 1.200 205 P CA 0.439 63.302 63.100 -0.395 0.000 0.772 205 P CB 0.174 31.311 31.700 -0.938 0.000 0.855 206 Y N 0.010 120.214 120.300 -0.159 0.000 2.420 206 Y HA 0.274 4.824 4.550 -0.000 0.000 0.334 206 Y C 1.689 177.484 175.900 -0.176 0.000 1.094 206 Y CA -0.006 57.916 58.100 -0.297 0.000 1.126 206 Y CB 1.345 39.482 38.460 -0.539 0.000 1.217 206 Y HN 0.271 nan 8.280 nan 0.000 0.462 207 S N 0.466 116.176 115.700 0.018 0.000 2.483 207 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 207 S C 1.395 176.034 174.600 0.064 0.000 1.030 207 S CA 0.182 58.396 58.200 0.024 0.000 0.925 207 S CB -0.167 63.066 63.200 0.056 0.000 0.795 207 S HN 0.778 nan 8.310 nan 0.000 0.511 208 Y N 1.763 122.125 120.300 0.104 0.000 2.516 208 Y HA 0.392 4.942 4.550 -0.000 0.000 0.291 208 Y C 0.862 176.716 175.900 -0.077 0.000 1.131 208 Y CA 0.380 58.501 58.100 0.034 0.000 1.281 208 Y CB -0.781 37.722 38.460 0.072 0.000 1.013 208 Y HN 0.090 nan 8.280 nan 0.000 0.554 209 T N -0.034 114.471 114.554 -0.082 0.000 2.883 209 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 209 T C 0.429 175.119 174.700 -0.016 0.000 1.117 209 T CA -0.917 61.139 62.100 -0.074 0.000 1.006 209 T CB 1.601 70.409 68.868 -0.099 0.000 1.191 209 T HN 0.224 nan 8.240 nan 0.000 0.508 210 R N 1.042 121.546 120.500 0.007 0.000 2.276 210 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 210 R C 0.717 177.083 176.300 0.109 0.000 1.017 210 R CA 0.057 56.197 56.100 0.068 0.000 1.010 210 R CB -0.035 30.284 30.300 0.032 0.000 0.900 210 R HN 0.392 nan 8.270 nan 0.000 0.469 211 S N 1.281 117.016 115.700 0.058 0.000 2.585 211 S HA 0.122 4.592 4.470 -0.000 0.000 0.273 211 S C 0.199 174.797 174.600 -0.003 0.000 1.339 211 S CA -0.185 58.036 58.200 0.036 0.000 1.028 211 S CB 1.065 64.304 63.200 0.065 0.000 0.906 211 S HN 0.081 nan 8.310 nan 0.000 0.528 212 K N 1.888 122.186 120.400 -0.170 0.000 2.249 212 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 212 K C 0.534 177.036 176.600 -0.163 0.000 1.033 212 K CA -0.335 55.725 56.287 -0.378 0.000 0.946 212 K CB 0.701 32.861 32.500 -0.567 0.000 1.005 212 K HN 0.753 nan 8.250 nan 0.000 0.469 213 S N 1.494 116.984 115.700 -0.350 0.000 2.576 213 S HA -0.028 4.442 4.470 -0.000 0.000 0.272 213 S C 1.179 175.719 174.600 -0.100 0.000 1.352 213 S CA -0.388 57.529 58.200 -0.473 0.000 1.021 213 S CB 1.142 63.767 63.200 -0.958 0.000 0.887 213 S HN 0.769 nan 8.310 nan 0.000 0.542 214 K N 0.639 121.066 120.400 0.046 0.000 2.113 214 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 214 K C 0.244 176.875 176.600 0.051 0.000 1.047 214 K CA 1.809 58.140 56.287 0.075 0.000 0.928 214 K CB -0.316 32.246 32.500 0.103 0.000 0.716 214 K HN 0.719 nan 8.250 nan 0.000 0.446 215 D N -0.425 120.006 120.400 0.052 0.000 2.460 215 D HA -0.030 4.610 4.640 -0.000 0.000 0.229 215 D C 0.916 177.173 176.300 -0.073 0.000 1.170 215 D CA 0.073 54.072 54.000 -0.001 0.000 0.827 215 D CB 0.213 41.023 40.800 0.018 0.000 0.973 215 D HN 0.366 nan 8.370 nan 0.000 0.496 216 H N 1.568 120.560 119.070 -0.130 0.000 2.290 216 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 216 H C 1.781 177.034 175.328 -0.126 0.000 1.087 216 H CA 1.913 57.886 56.048 -0.125 0.000 1.291 216 H CB 0.526 30.236 29.762 -0.087 0.000 1.369 216 H HN -0.107 nan 8.280 nan 0.000 0.492 217 E N 0.344 120.546 120.200 0.003 0.000 2.085 217 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 217 E C 2.304 178.835 176.600 -0.116 0.000 0.994 217 E CA 1.481 57.863 56.400 -0.030 0.000 0.801 217 E CB -0.188 29.542 29.700 0.050 0.000 0.743 217 E HN 0.667 nan 8.360 nan 0.000 0.453 218 E N -0.261 119.884 120.200 -0.092 0.000 2.072 218 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 218 E C 2.006 178.499 176.600 -0.179 0.000 0.985 218 E CA 0.798 57.163 56.400 -0.058 0.000 0.801 218 E CB -0.057 29.675 29.700 0.054 0.000 0.750 218 E HN 0.227 nan 8.360 nan 0.000 0.452 219 L N 0.211 121.215 121.223 -0.365 0.000 2.093 219 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 219 L C 2.748 179.107 176.870 -0.851 0.000 1.085 219 L CA 0.951 55.434 54.840 -0.594 0.000 0.755 219 L CB -0.463 41.007 42.059 -0.982 0.000 0.904 219 L HN 0.157 nan 8.230 nan 0.000 0.435 220 S N 0.433 115.583 115.700 -0.915 0.000 2.370 220 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 220 S C 1.943 176.417 174.600 -0.209 0.000 1.033 220 S CA 1.540 59.476 58.200 -0.440 0.000 1.011 220 S CB -0.247 62.821 63.200 -0.220 0.000 0.852 220 S HN 0.332 nan 8.310 nan 0.000 0.457 221 L N 1.730 122.834 121.223 -0.198 0.000 2.046 221 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 221 L C 2.201 178.937 176.870 -0.223 0.000 1.077 221 L CA 1.790 56.541 54.840 -0.149 0.000 0.747 221 L CB -0.964 41.047 42.059 -0.080 0.000 0.896 221 L HN 0.225 nan 8.230 nan 0.000 0.432 222 V N 0.465 120.202 119.914 -0.295 0.000 2.307 222 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 222 V C 2.907 178.787 176.094 -0.357 0.000 1.045 222 V CA 1.626 63.695 62.300 -0.385 0.000 1.024 222 V CB -1.564 30.006 31.823 -0.422 0.000 0.651 222 V HN 0.627 nan 8.190 nan 0.000 0.449 223 A N 0.950 123.596 122.820 -0.289 0.000 1.917 223 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 223 A C 2.547 179.879 177.584 -0.419 0.000 1.182 223 A CA 2.788 54.672 52.037 -0.254 0.000 0.633 223 A CB -0.820 18.235 19.000 0.092 0.000 0.819 223 A HN 0.716 nan 8.150 nan 0.000 0.448 224 S N -0.702 114.660 115.700 -0.564 0.000 2.414 224 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 224 S C 1.696 176.128 174.600 -0.281 0.000 1.022 224 S CA 1.114 58.961 58.200 -0.587 0.000 0.958 224 S CB -0.405 62.485 63.200 -0.517 0.000 0.797 224 S HN 0.652 nan 8.310 nan 0.000 0.493 225 E N 1.792 121.858 120.200 -0.223 0.000 2.058 225 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 225 E C 2.452 178.958 176.600 -0.158 0.000 0.997 225 E CA 1.189 57.499 56.400 -0.150 0.000 0.801 225 E CB -0.461 29.168 29.700 -0.119 0.000 0.746 225 E HN 0.710 nan 8.360 nan 0.000 0.450 226 A N 0.779 123.470 122.820 -0.216 0.000 1.908 226 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 226 A C 2.488 179.949 177.584 -0.204 0.000 1.181 226 A CA 1.339 53.247 52.037 -0.215 0.000 0.627 226 A CB -0.701 18.123 19.000 -0.293 0.000 0.818 226 A HN 0.136 nan 8.150 nan 0.000 0.445 227 V N -0.331 119.463 119.914 -0.200 0.000 2.343 227 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 227 V C 2.633 178.665 176.094 -0.103 0.000 1.051 227 V CA 2.269 64.483 62.300 -0.144 0.000 1.036 227 V CB -0.745 31.036 31.823 -0.070 0.000 0.654 227 V HN 0.580 nan 8.190 nan 0.000 0.451 228 R N -0.321 120.123 120.500 -0.094 0.000 2.096 228 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 228 R C 2.357 178.623 176.300 -0.056 0.000 1.127 228 R CA 1.509 57.575 56.100 -0.057 0.000 0.968 228 R CB -0.435 29.833 30.300 -0.053 0.000 0.861 228 R HN 0.539 nan 8.270 nan 0.000 0.440 229 A N 0.944 123.720 122.820 -0.074 0.000 1.877 229 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 229 A C 2.094 179.635 177.584 -0.071 0.000 1.186 229 A CA 1.334 53.338 52.037 -0.055 0.000 0.620 229 A CB -0.515 18.456 19.000 -0.047 0.000 0.822 229 A HN 0.286 nan 8.150 nan 0.000 0.443 230 I N -0.722 119.766 120.570 -0.138 0.000 2.118 230 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 230 I C 2.515 178.582 176.117 -0.082 0.000 1.070 230 I CA 1.952 63.141 61.300 -0.184 0.000 1.327 230 I CB -0.365 37.385 38.000 -0.418 0.000 1.034 230 I HN 0.336 nan 8.210 nan 0.000 0.405 231 E N 0.650 120.824 120.200 -0.043 0.000 2.209 231 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 231 E C 1.920 178.522 176.600 0.003 0.000 0.993 231 E CA 1.323 57.726 56.400 0.005 0.000 0.819 231 E CB -0.026 29.684 29.700 0.017 0.000 0.745 231 E HN 0.375 nan 8.360 nan 0.000 0.477 232 K N -0.791 119.604 120.400 -0.008 0.000 2.305 232 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 232 K C 1.535 178.136 176.600 0.002 0.000 1.047 232 K CA 1.417 57.703 56.287 -0.002 0.000 0.976 232 K CB -0.197 32.301 32.500 -0.005 0.000 0.765 232 K HN -0.050 nan 8.250 nan 0.000 0.474 233 T N -0.455 114.097 114.554 -0.003 0.000 2.978 233 T HA 0.128 4.478 4.350 -0.000 0.000 0.262 233 T C 0.067 174.771 174.700 0.007 0.000 1.063 233 T CA 0.486 62.587 62.100 0.002 0.000 1.140 233 T CB -0.004 68.861 68.868 -0.005 0.000 0.886 233 T HN 0.126 nan 8.240 nan 0.000 0.470 234 S N 1.122 116.829 115.700 0.011 0.000 2.605 234 S HA 0.399 4.869 4.470 -0.000 0.000 0.308 234 S C 0.012 174.633 174.600 0.035 0.000 1.113 234 S CA -0.863 57.355 58.200 0.030 0.000 1.049 234 S CB 1.938 65.165 63.200 0.046 0.000 1.001 234 S HN 0.077 nan 8.310 nan 0.000 0.480 235 K N 1.754 122.174 120.400 0.035 0.000 2.632 235 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 235 K C -0.299 176.323 176.600 0.037 0.000 1.023 235 K CA 0.174 56.479 56.287 0.031 0.000 1.098 235 K CB -0.422 32.094 32.500 0.027 0.000 0.862 235 K HN 0.765 nan 8.250 nan 0.000 0.504 236 T N 1.221 115.818 114.554 0.071 0.000 0.660 236 T HA -0.091 4.259 4.350 -0.000 0.000 0.762 236 T C -1.191 173.598 174.700 0.149 0.000 0.990 236 T CA -0.422 61.742 62.100 0.107 0.000 4.021 236 T CB -0.153 68.801 68.868 0.143 0.000 2.273 236 T HN 0.170 nan 8.240 nan 0.000 0.396 237 R N 2.836 123.411 120.500 0.125 0.000 2.265 237 R HA 0.498 4.838 4.340 -0.000 0.000 0.328 237 R C -0.616 175.781 176.300 0.162 0.000 0.969 237 R CA -0.436 55.746 56.100 0.136 0.000 0.832 237 R CB 0.509 30.849 30.300 0.067 0.000 1.139 237 R HN 0.645 nan 8.270 nan 0.000 0.457 238 Y N 0.553 120.875 120.300 0.037 0.000 2.387 238 Y HA 0.307 4.857 4.550 -0.000 0.000 0.336 238 Y C 1.250 177.198 175.900 0.080 0.000 1.067 238 Y CA -0.400 57.731 58.100 0.051 0.000 1.114 238 Y CB 2.087 40.559 38.460 0.020 0.000 1.208 238 Y HN 0.555 nan 8.280 nan 0.000 0.458 239 T N -0.789 113.890 114.554 0.208 0.000 2.919 239 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 239 T C -0.947 173.723 174.700 -0.050 0.000 1.020 239 T CA -0.746 61.450 62.100 0.159 0.000 0.994 239 T CB 1.896 70.870 68.868 0.176 0.000 1.180 239 T HN 0.787 nan 8.240 nan 0.000 0.566 240 H N -1.921 117.005 119.070 -0.241 0.000 3.064 240 H HA 0.702 5.258 4.556 -0.000 0.000 0.352 240 H C -0.524 174.718 175.328 -0.143 0.000 1.260 240 H CA -0.855 55.019 56.048 -0.291 0.000 1.160 240 H CB 1.426 31.180 29.762 -0.014 0.000 1.879 240 H HN 1.330 nan 8.280 nan 0.000 0.544 241 G N 0.942 109.642 108.800 -0.167 0.000 2.321 241 G HA2 0.168 4.128 3.960 -0.000 0.000 0.298 241 G HA3 0.168 4.128 3.960 -0.000 0.000 0.298 241 G C -1.374 172.959 174.900 -0.945 0.000 1.385 241 G CA -0.577 44.349 45.100 -0.291 0.000 0.856 241 G HN 1.144 nan 8.290 nan 0.000 0.584 242 H N -0.192 118.347 119.070 -0.886 0.000 2.615 242 H HA 0.476 5.032 4.556 -0.000 0.000 0.363 242 H C 1.563 176.625 175.328 -0.443 0.000 1.148 242 H CA 0.301 55.811 56.048 -0.897 0.000 1.401 242 H CB 0.939 30.474 29.762 -0.377 0.000 1.461 242 H HN 0.870 nan 8.280 nan 0.000 0.588 243 G N 1.482 110.064 108.800 -0.364 0.000 2.491 243 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 243 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 243 G C 1.677 176.381 174.900 -0.327 0.000 1.180 243 G CA 1.599 46.522 45.100 -0.295 0.000 0.774 243 G HN 0.746 nan 8.290 nan 0.000 0.562 244 S N -0.085 115.443 115.700 -0.287 0.000 2.402 244 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 244 S C 2.005 176.433 174.600 -0.286 0.000 1.021 244 S CA 1.622 59.700 58.200 -0.202 0.000 0.974 244 S CB -0.083 63.073 63.200 -0.073 0.000 0.800 244 S HN 0.582 nan 8.310 nan 0.000 0.484 245 E N 0.999 120.868 120.200 -0.551 0.000 2.140 245 E HA -0.046 4.303 4.350 -0.000 0.000 0.191 245 E C 1.791 178.214 176.600 -0.294 0.000 0.973 245 E CA 1.282 57.431 56.400 -0.418 0.000 0.829 245 E CB 0.110 29.481 29.700 -0.548 0.000 0.781 245 E HN 0.785 nan 8.360 nan 0.000 0.466 246 T N -2.136 112.228 114.554 -0.316 0.000 3.069 246 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 246 T C 1.440 175.968 174.700 -0.288 0.000 1.053 246 T CA -0.181 61.809 62.100 -0.183 0.000 0.964 246 T CB 0.367 69.256 68.868 0.036 0.000 1.005 246 T HN 0.007 nan 8.240 nan 0.000 0.532 247 L N -0.923 120.085 121.223 -0.358 0.000 3.414 247 L HA 0.507 4.847 4.340 -0.000 0.000 0.172 247 L C -0.592 176.042 176.870 -0.394 0.000 1.268 247 L CA -0.674 53.832 54.840 -0.555 0.000 0.871 247 L CB 0.947 42.488 42.059 -0.863 0.000 1.470 247 L HN 0.452 nan 8.230 nan 0.000 0.600 248 Y N -2.712 117.512 120.300 -0.126 0.000 2.661 248 Y HA 0.352 4.902 4.550 -0.000 0.000 0.339 248 Y C -1.094 174.762 175.900 -0.073 0.000 1.186 248 Y CA -1.342 56.699 58.100 -0.098 0.000 1.137 248 Y CB 0.228 38.638 38.460 -0.085 0.000 1.354 248 Y HN -0.099 nan 8.280 nan 0.000 0.469 249 L N 2.672 123.996 121.223 0.169 0.000 2.578 249 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 249 L C 0.210 177.197 176.870 0.196 0.000 1.227 249 L CA 0.651 55.563 54.840 0.121 0.000 0.900 249 L CB 0.721 42.813 42.059 0.055 0.000 1.144 249 L HN 0.866 nan 8.230 nan 0.000 0.496 250 A N 5.873 128.800 122.820 0.180 0.000 2.969 250 A HA 0.488 4.808 4.320 -0.000 0.000 0.303 250 A C -2.607 175.095 177.584 0.197 0.000 1.198 250 A CA -0.932 51.225 52.037 0.200 0.000 0.819 250 A CB 0.379 19.561 19.000 0.303 0.000 1.385 250 A HN 0.370 nan 8.150 nan 0.000 0.479 251 P HA 0.471 nan 4.420 nan 0.000 0.274 251 P C 0.934 178.368 177.300 0.223 0.000 1.237 251 P CA 1.435 64.675 63.100 0.233 0.000 0.793 251 P CB 1.101 32.901 31.700 0.166 0.000 0.977 252 G N -0.131 108.861 108.800 0.320 0.000 2.132 252 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.234 252 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.234 252 G C 0.446 175.600 174.900 0.422 0.000 0.989 252 G CA -0.238 45.104 45.100 0.404 0.000 0.676 252 G HN 0.879 nan 8.290 nan 0.000 0.522 253 G N -0.614 108.390 108.800 0.340 0.000 2.395 253 G HA2 0.599 4.559 3.960 -0.000 0.000 0.283 253 G HA3 0.599 4.559 3.960 -0.000 0.000 0.283 253 G C 1.235 176.129 174.900 -0.010 0.000 1.178 253 G CA 0.268 45.508 45.100 0.235 0.000 0.837 253 G HN 1.083 nan 8.290 nan 0.000 0.518 254 G N 1.729 110.208 108.800 -0.535 0.000 2.440 254 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 254 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 254 G C 1.413 175.955 174.900 -0.597 0.000 1.154 254 G CA 1.593 45.947 45.100 -1.243 0.000 0.767 254 G HN 0.695 nan 8.290 nan 0.000 0.552 255 D N 1.235 121.478 120.400 -0.261 0.000 2.097 255 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 255 D C 1.551 177.847 176.300 -0.007 0.000 0.989 255 D CA 1.441 55.364 54.000 -0.129 0.000 0.827 255 D CB -0.727 40.193 40.800 0.201 0.000 0.966 255 D HN 0.204 nan 8.370 nan 0.000 0.456 256 D N -0.339 120.143 120.400 0.137 0.000 2.117 256 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 256 D C 1.704 178.244 176.300 0.399 0.000 0.982 256 D CA 0.688 54.890 54.000 0.337 0.000 0.828 256 D CB -0.711 40.380 40.800 0.485 0.000 0.967 256 D HN 0.402 nan 8.370 nan 0.000 0.464 257 W N 1.601 122.962 121.300 0.102 0.000 2.333 257 W HA -0.137 4.523 4.660 -0.000 0.000 0.316 257 W C 2.086 178.607 176.519 0.004 0.000 1.215 257 W CA 1.160 58.543 57.345 0.064 0.000 1.278 257 W CB -0.702 28.769 29.460 0.018 0.000 1.154 257 W HN -0.046 nan 8.180 nan 0.000 0.486 258 I N -0.379 119.978 120.570 -0.355 0.000 2.439 258 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 258 I C 2.460 178.369 176.117 -0.348 0.000 1.139 258 I CA 1.398 62.281 61.300 -0.695 0.000 1.438 258 I CB -0.547 37.093 38.000 -0.599 0.000 1.085 258 I HN 0.156 nan 8.210 nan 0.000 0.427 259 Y N 1.693 121.855 120.300 -0.231 0.000 2.128 259 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 259 Y C 2.050 177.888 175.900 -0.102 0.000 1.154 259 Y CA 2.112 60.126 58.100 -0.143 0.000 1.149 259 Y CB -0.341 38.066 38.460 -0.088 0.000 0.976 259 Y HN 0.227 nan 8.280 nan 0.000 0.505 260 D N -0.116 120.294 120.400 0.017 0.000 2.310 260 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 260 D C 1.802 177.971 176.300 -0.219 0.000 0.965 260 D CA 0.649 54.623 54.000 -0.042 0.000 0.879 260 D CB -0.093 40.817 40.800 0.183 0.000 0.921 260 D HN 0.315 nan 8.370 nan 0.000 0.510 261 L N -0.507 120.499 121.223 -0.361 0.000 2.552 261 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 261 L C 1.720 178.398 176.870 -0.320 0.000 1.146 261 L CA 0.935 55.542 54.840 -0.389 0.000 0.858 261 L CB -0.349 41.342 42.059 -0.613 0.000 0.969 261 L HN 0.207 nan 8.230 nan 0.000 0.451 262 G N -1.397 107.190 108.800 -0.354 0.000 2.175 262 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.182 262 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.182 262 G C 0.172 174.898 174.900 -0.291 0.000 1.003 262 G CA -0.318 44.586 45.100 -0.326 0.000 0.666 262 G HN 0.053 nan 8.290 nan 0.000 0.506 263 I N 2.025 122.433 120.570 -0.270 0.000 2.278 263 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 263 I C 1.452 177.483 176.117 -0.144 0.000 1.121 263 I CA -0.227 60.987 61.300 -0.144 0.000 1.267 263 I CB 0.625 38.586 38.000 -0.064 0.000 1.447 263 I HN 0.254 nan 8.210 nan 0.000 0.509 264 K N 5.151 125.405 120.400 -0.244 0.000 2.063 264 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 264 K C -0.048 176.389 176.600 -0.272 0.000 1.048 264 K CA 1.497 57.576 56.287 -0.347 0.000 0.928 264 K CB 0.088 32.196 32.500 -0.655 0.000 0.713 264 K HN 0.353 nan 8.250 nan 0.000 0.442 265 Y N 0.728 121.087 120.300 0.098 0.000 2.691 265 Y HA 0.241 4.791 4.550 -0.000 0.000 0.338 265 Y C -0.377 175.565 175.900 0.070 0.000 1.148 265 Y CA -0.468 57.698 58.100 0.110 0.000 1.430 265 Y CB 0.861 39.492 38.460 0.285 0.000 1.303 265 Y HN -0.136 nan 8.280 nan 0.000 0.499 266 S N 4.111 119.690 115.700 -0.202 0.000 2.605 266 S HA 0.806 5.275 4.470 -0.000 0.000 0.308 266 S C -1.271 173.097 174.600 -0.387 0.000 1.113 266 S CA -0.427 57.759 58.200 -0.023 0.000 1.049 266 S CB 0.161 63.410 63.200 0.081 0.000 1.001 266 S HN 0.318 nan 8.310 nan 0.000 0.480 267 F N 1.540 121.681 119.950 0.319 0.000 2.601 267 F HA 0.474 5.001 4.527 -0.000 0.000 0.309 267 F C 0.283 176.210 175.800 0.212 0.000 1.089 267 F CA -0.675 57.466 58.000 0.235 0.000 0.940 267 F CB 2.485 41.586 39.000 0.170 0.000 1.273 267 F HN 0.292 nan 8.300 nan 0.000 0.450 268 T N 3.866 118.622 114.554 0.335 0.000 2.797 268 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 268 T C -0.457 174.360 174.700 0.195 0.000 0.991 268 T CA -0.408 61.821 62.100 0.214 0.000 0.979 268 T CB 0.876 69.779 68.868 0.058 0.000 0.943 268 T HN 0.321 nan 8.240 nan 0.000 0.444 269 I N 3.172 123.855 120.570 0.188 0.000 2.382 269 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 269 I C 0.010 176.248 176.117 0.201 0.000 1.007 269 I CA -0.881 60.516 61.300 0.161 0.000 1.142 269 I CB 1.396 39.435 38.000 0.066 0.000 1.289 269 I HN 0.407 nan 8.210 nan 0.000 0.453 270 E N 7.472 127.795 120.200 0.204 0.000 2.052 270 E HA 0.341 4.691 4.350 -0.000 0.000 0.283 270 E C -0.039 176.677 176.600 0.193 0.000 1.071 270 E CA -0.223 56.291 56.400 0.191 0.000 0.851 270 E CB 1.306 31.077 29.700 0.117 0.000 1.066 270 E HN 0.511 nan 8.360 nan 0.000 0.396 271 L N 2.079 123.426 121.223 0.205 0.000 2.598 271 L HA 0.280 4.620 4.340 -0.000 0.000 0.202 271 L C 1.373 178.309 176.870 0.111 0.000 1.190 271 L CA -0.567 54.395 54.840 0.204 0.000 0.869 271 L CB 0.216 42.381 42.059 0.176 0.000 1.529 271 L HN 0.272 nan 8.230 nan 0.000 0.520 272 R N 0.187 120.749 120.500 0.103 0.000 2.707 272 R HA 0.098 4.438 4.340 -0.000 0.000 0.270 272 R C -0.780 175.541 176.300 0.034 0.000 1.083 272 R CA -0.524 55.583 56.100 0.011 0.000 1.182 272 R CB 0.436 30.733 30.300 -0.005 0.000 1.084 272 R HN 0.614 nan 8.270 nan 0.000 0.528 273 D N -1.017 119.339 120.400 -0.074 0.000 2.538 273 D HA 0.026 4.666 4.640 -0.000 0.000 0.262 273 D C 0.682 176.939 176.300 -0.073 0.000 1.186 273 D CA -0.361 53.557 54.000 -0.137 0.000 1.090 273 D CB -0.317 40.355 40.800 -0.213 0.000 1.187 273 D HN 0.498 nan 8.370 nan 0.000 0.614 274 T N -5.267 109.221 114.554 -0.109 0.000 3.145 274 T HA 0.519 4.869 4.350 -0.000 0.000 0.255 274 T C 1.191 175.856 174.700 -0.058 0.000 1.039 274 T CA 0.204 62.285 62.100 -0.030 0.000 0.928 274 T CB -0.230 68.594 68.868 -0.073 0.000 1.029 274 T HN 0.925 nan 8.240 nan 0.000 0.554 275 G N 0.447 109.072 108.800 -0.291 0.000 2.260 275 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.179 275 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.179 275 G C 0.904 175.563 174.900 -0.400 0.000 1.002 275 G CA 0.175 45.008 45.100 -0.445 0.000 0.677 275 G HN 0.400 nan 8.290 nan 0.000 0.486 276 T N 0.136 114.474 114.554 -0.360 0.000 2.684 276 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 276 T C 1.837 176.164 174.700 -0.623 0.000 1.036 276 T CA 2.186 64.005 62.100 -0.469 0.000 1.148 276 T CB -0.209 68.353 68.868 -0.510 0.000 0.863 276 T HN 0.485 nan 8.240 nan 0.000 0.436 277 Y N 0.092 120.213 120.300 -0.298 0.000 2.558 277 Y HA 0.399 4.949 4.550 0.000 0.000 0.273 277 Y C 1.993 177.634 175.900 -0.432 0.000 1.100 277 Y CA 0.047 57.981 58.100 -0.276 0.000 1.276 277 Y CB -0.270 38.082 38.460 -0.181 0.000 1.196 277 Y HN 0.408 nan 8.280 nan 0.000 0.527 278 G N 0.839 109.267 108.800 -0.620 0.000 2.536 278 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.280 278 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.280 278 G C 0.702 175.171 174.900 -0.717 0.000 1.152 278 G CA 0.527 44.811 45.100 -1.360 0.000 0.970 278 G HN 0.176 nan 8.290 nan 0.000 0.549 279 F N 1.204 121.058 119.950 -0.161 0.000 2.407 279 F HA 0.296 4.823 4.527 0.000 0.000 0.299 279 F C 2.144 177.826 175.800 -0.197 0.000 1.097 279 F CA 0.971 58.938 58.000 -0.054 0.000 1.422 279 F CB -0.195 38.781 39.000 -0.040 0.000 1.067 279 F HN 0.162 nan 8.300 nan 0.000 0.539 280 L N 1.609 122.798 121.223 -0.056 0.000 2.873 280 L HA 0.152 4.492 4.340 -0.000 0.000 0.236 280 L C -0.166 176.668 176.870 -0.061 0.000 1.375 280 L CA -0.523 54.238 54.840 -0.132 0.000 1.239 280 L CB -0.592 41.415 42.059 -0.087 0.000 1.603 280 L HN 0.024 nan 8.230 nan 0.000 0.430 281 L N 2.650 123.863 121.223 -0.015 0.000 2.433 281 L HA 0.299 4.639 4.340 -0.000 0.000 0.275 281 L C -2.024 174.934 176.870 0.147 0.000 1.128 281 L CA -1.138 53.737 54.840 0.058 0.000 0.875 281 L CB 0.181 42.342 42.059 0.170 0.000 1.171 281 L HN -0.004 nan 8.230 nan 0.000 0.463 282 P HA 0.056 nan 4.420 nan 0.000 0.269 282 P C 0.224 177.585 177.300 0.102 0.000 1.209 282 P CA -0.092 63.016 63.100 0.013 0.000 0.776 282 P CB 0.518 32.088 31.700 -0.216 0.000 0.876 283 E N 1.599 121.824 120.200 0.043 0.000 2.160 283 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 283 E C 1.903 178.406 176.600 -0.162 0.000 0.991 283 E CA 0.835 57.143 56.400 -0.154 0.000 0.810 283 E CB -0.183 29.424 29.700 -0.155 0.000 0.742 283 E HN 0.408 nan 8.360 nan 0.000 0.466 284 R N 0.381 120.760 120.500 -0.202 0.000 2.178 284 R HA -0.232 4.108 4.340 -0.000 0.000 0.257 284 R C 1.171 177.259 176.300 -0.354 0.000 1.163 284 R CA 1.730 57.627 56.100 -0.337 0.000 0.981 284 R CB -0.225 29.744 30.300 -0.551 0.000 0.878 284 R HN 0.327 nan 8.270 nan 0.000 0.454 285 Y N -0.627 119.641 120.300 -0.054 0.000 2.468 285 Y HA 0.165 4.715 4.550 -0.000 0.000 0.268 285 Y C 1.740 177.627 175.900 -0.022 0.000 1.177 285 Y CA -0.406 57.679 58.100 -0.025 0.000 1.265 285 Y CB 0.312 38.764 38.460 -0.013 0.000 1.103 285 Y HN 0.030 nan 8.280 nan 0.000 0.522 286 I N 0.190 120.788 120.570 0.046 0.000 2.202 286 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 286 I C 2.630 178.719 176.117 -0.048 0.000 1.091 286 I CA 1.373 62.675 61.300 0.002 0.000 1.368 286 I CB -0.254 37.698 38.000 -0.081 0.000 1.058 286 I HN 0.167 nan 8.210 nan 0.000 0.410 287 K N 1.442 121.839 120.400 -0.005 0.000 1.978 287 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 287 K C -0.483 176.044 176.600 -0.122 0.000 1.049 287 K CA 2.056 58.337 56.287 -0.010 0.000 0.939 287 K CB -1.214 31.345 32.500 0.097 0.000 0.721 287 K HN 0.163 nan 8.250 nan 0.000 0.441 288 P HA -0.092 nan 4.420 nan 0.000 0.216 288 P C 1.259 178.524 177.300 -0.058 0.000 1.153 288 P CA 1.575 64.664 63.100 -0.018 0.000 0.848 288 P CB -0.315 31.430 31.700 0.075 0.000 0.787 289 T N -0.396 114.149 114.554 -0.015 0.000 2.720 289 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 289 T C 2.016 176.640 174.700 -0.127 0.000 1.037 289 T CA 1.602 63.699 62.100 -0.005 0.000 1.144 289 T CB -1.153 67.758 68.868 0.072 0.000 0.864 289 T HN 0.144 nan 8.240 nan 0.000 0.444 290 C N 0.992 120.122 119.300 -0.283 0.000 2.457 290 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 290 C C 2.878 177.494 174.990 -0.624 0.000 1.309 290 C CA 0.149 58.894 59.018 -0.454 0.000 1.735 290 C CB -0.920 26.128 27.740 -1.155 0.000 1.992 290 C HN 0.528 nan 8.230 nan 0.000 0.493 291 R N 1.261 121.338 120.500 -0.704 0.000 2.081 291 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 291 R C 2.271 178.502 176.300 -0.114 0.000 1.131 291 R CA 1.803 57.648 56.100 -0.425 0.000 0.960 291 R CB -0.403 29.763 30.300 -0.223 0.000 0.856 291 R HN 0.768 nan 8.270 nan 0.000 0.436 292 E N 0.453 120.577 120.200 -0.127 0.000 2.107 292 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 292 E C 1.893 178.402 176.600 -0.152 0.000 0.982 292 E CA 1.050 57.382 56.400 -0.114 0.000 0.809 292 E CB -0.130 29.487 29.700 -0.139 0.000 0.756 292 E HN 0.262 nan 8.360 nan 0.000 0.459 293 A N 1.020 123.723 122.820 -0.196 0.000 1.930 293 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 293 A C 1.969 179.511 177.584 -0.070 0.000 1.175 293 A CA 0.897 52.730 52.037 -0.340 0.000 0.627 293 A CB -0.904 17.627 19.000 -0.783 0.000 0.815 293 A HN 0.391 nan 8.150 nan 0.000 0.443 294 F N 0.885 120.926 119.950 0.152 0.000 2.126 294 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 294 F C 2.560 178.473 175.800 0.187 0.000 1.096 294 F CA 1.351 59.570 58.000 0.365 0.000 1.255 294 F CB -0.145 39.057 39.000 0.337 0.000 0.997 294 F HN 0.273 nan 8.300 nan 0.000 0.479 295 A N 0.133 123.147 122.820 0.324 0.000 1.877 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 295 A C 2.378 179.998 177.584 0.060 0.000 1.186 295 A CA 1.759 53.913 52.037 0.196 0.000 0.620 295 A CB -1.540 17.520 19.000 0.101 0.000 0.822 295 A HN 0.470 nan 8.150 nan 0.000 0.443 296 A N -0.586 122.203 122.820 -0.052 0.000 1.883 296 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 296 A C 2.251 179.775 177.584 -0.101 0.000 1.186 296 A CA 1.959 53.916 52.037 -0.134 0.000 0.624 296 A CB -1.069 17.788 19.000 -0.238 0.000 0.822 296 A HN 0.425 nan 8.150 nan 0.000 0.444 297 V N -0.081 119.794 119.914 -0.066 0.000 2.343 297 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 297 V C 2.803 178.919 176.094 0.036 0.000 1.051 297 V CA 2.310 64.593 62.300 -0.029 0.000 1.036 297 V CB -0.737 31.091 31.823 0.009 0.000 0.654 297 V HN 0.574 nan 8.190 nan 0.000 0.451 298 S N -0.524 115.208 115.700 0.053 0.000 2.368 298 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 298 S C 2.033 176.790 174.600 0.262 0.000 1.030 298 S CA 1.678 59.985 58.200 0.178 0.000 0.999 298 S CB -0.304 63.055 63.200 0.265 0.000 0.844 298 S HN 0.444 nan 8.310 nan 0.000 0.459 299 K N 1.686 122.180 120.400 0.158 0.000 2.032 299 K HA 0.049 4.369 4.320 -0.000 0.000 0.209 299 K C 1.754 178.404 176.600 0.083 0.000 1.048 299 K CA 1.300 57.664 56.287 0.127 0.000 0.927 299 K CB -0.657 31.849 32.500 0.010 0.000 0.712 299 K HN 0.355 nan 8.250 nan 0.000 0.441 300 I N 0.226 120.773 120.570 -0.039 0.000 2.179 300 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 300 I C 2.247 178.355 176.117 -0.015 0.000 1.088 300 I CA 1.283 62.516 61.300 -0.112 0.000 1.357 300 I CB -0.465 37.390 38.000 -0.242 0.000 1.051 300 I HN 0.209 nan 8.210 nan 0.000 0.409 301 A N 0.284 123.116 122.820 0.020 0.000 1.892 301 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 301 A C 2.035 179.537 177.584 -0.136 0.000 1.188 301 A CA 1.865 53.865 52.037 -0.062 0.000 0.631 301 A CB -1.264 17.734 19.000 -0.003 0.000 0.822 301 A HN 0.576 nan 8.150 nan 0.000 0.447 302 W N -1.563 119.754 121.300 0.028 0.000 2.436 302 W HA -0.047 4.613 4.660 -0.000 0.000 0.284 302 W C 2.284 178.788 176.519 -0.024 0.000 1.225 302 W CA 1.288 58.641 57.345 0.013 0.000 1.271 302 W CB -0.389 29.091 29.460 0.032 0.000 1.114 302 W HN 0.668 nan 8.180 nan 0.000 0.559 303 H N -0.493 118.621 119.070 0.072 0.000 2.353 303 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 303 H C 2.016 177.211 175.328 -0.222 0.000 1.090 303 H CA 2.615 58.617 56.048 -0.076 0.000 1.327 303 H CB -0.209 29.461 29.762 -0.154 0.000 1.383 303 H HN -0.127 nan 8.280 nan 0.000 0.508 304 V N 0.599 120.404 119.914 -0.183 0.000 2.261 304 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 304 V C 2.530 178.535 176.094 -0.149 0.000 1.047 304 V CA 2.071 64.205 62.300 -0.276 0.000 1.015 304 V CB -0.544 31.173 31.823 -0.176 0.000 0.642 304 V HN 0.466 nan 8.190 nan 0.000 0.446 305 I N -0.276 120.215 120.570 -0.132 0.000 2.264 305 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 305 I C 2.737 178.841 176.117 -0.022 0.000 1.111 305 I CA 1.954 63.192 61.300 -0.102 0.000 1.382 305 I CB -0.385 37.496 38.000 -0.197 0.000 1.060 305 I HN 0.253 nan 8.210 nan 0.000 0.418 306 R N 0.816 121.306 120.500 -0.017 0.000 2.073 306 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 306 R C 1.834 178.088 176.300 -0.077 0.000 1.120 306 R CA 1.441 57.523 56.100 -0.030 0.000 0.967 306 R CB 0.021 30.280 30.300 -0.069 0.000 0.862 306 R HN 0.361 nan 8.270 nan 0.000 0.436 307 N N -0.179 118.439 118.700 -0.136 0.000 2.322 307 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 307 N C 0.308 175.853 175.510 0.060 0.000 1.088 307 N CA 0.118 53.130 53.050 -0.065 0.000 0.885 307 N CB 0.634 39.048 38.487 -0.121 0.000 1.013 307 N HN -0.046 nan 8.380 nan 0.000 0.472 2356 N N 0.000 118.726 118.700 0.043 0.000 1.763 2356 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2356 N CA 0.000 53.076 53.050 0.043 0.000 0.885 2356 N CB 0.000 38.510 38.487 0.038 0.000 1.341 2356 N HN 0.000 nan 8.380 nan 0.000 0.667