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 3cpz_1_A DATA FIRST_RESID 1227 DATA SEQUENCE IRGcQSKTYD GKIFPGKGGE KQWIcKDTII HGDTNGAcIP PRTQNLcVGE DATA SEQUENCE LWXXXXXXXX XXXXDTKELL KEKIKNAIHK ETELLYEYHD TGTAIISKND DATA SEQUENCE KXXXXXXXXX XGLPKGFcHA VQRSFIDYKN MILGTSVNIY EHIGKLQEDI DATA SEQUENCE KKIIEKGTPQ QXXXXXXXXX STENVNAWWK GIEREMWDAV RCAITKINKK DATA SEQUENCE NXXSIFNGDE cGVSPPTGND EDQSVSWFKE WGEQFcIERL RYEQNIREAc DATA SEQUENCE TXXXXXXXXX XXXXXXXXXX IQGAcKRKcE KYKKYISEKK QEWDKQKTKY DATA SEQUENCE ENKYVGKSAS DLLKENYPEc ISANFDFIFN DNIEYKTYYP YGDYSSIcS 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 1227 I HA 0.000 nan 4.170 nan 0.000 0.288 1227 I C 0.000 176.099 176.117 -0.030 0.000 1.063 1227 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 1227 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 1228 R N 3.275 123.761 120.500 -0.024 0.000 2.725 1228 R HA 0.858 5.276 4.340 0.131 0.000 0.277 1228 R C 0.627 176.917 176.300 -0.018 0.000 0.987 1228 R CA -0.026 56.057 56.100 -0.027 0.000 0.901 1228 R CB 2.255 32.541 30.300 -0.023 0.000 1.207 1228 R HN 2.456 nan 8.270 nan 0.000 0.463 1229 G N 1.241 110.029 108.800 -0.020 0.000 2.147 1229 G HA2 -0.177 3.862 3.960 0.131 0.000 0.128 1229 G HA3 -0.177 3.862 3.960 0.131 0.000 0.128 1229 G C -0.519 174.377 174.900 -0.006 0.000 1.026 1229 G CA -0.470 44.622 45.100 -0.013 0.000 0.693 1229 G HN 0.896 nan 8.290 nan 0.000 0.499 1230 c N 0.107 118.703 118.600 -0.007 0.000 2.039 1230 c HA 0.058 4.707 4.570 0.131 0.000 0.250 1230 c C 0.414 174.501 174.090 -0.005 0.000 0.845 1230 c CA 1.191 57.521 56.329 0.001 0.000 3.028 1230 c CB -1.779 40.743 42.510 0.020 0.000 1.739 1230 c HN 1.388 nan 8.230 nan 0.000 0.311 1231 Q N 1.387 121.175 119.800 -0.020 0.000 2.372 1231 Q HA 0.678 5.096 4.340 0.131 0.000 0.273 1231 Q C -0.175 175.789 176.000 -0.060 0.000 1.078 1231 Q CA -0.633 55.152 55.803 -0.029 0.000 0.806 1231 Q CB 1.594 30.314 28.738 -0.029 0.000 1.332 1231 Q HN 0.584 nan 8.270 nan 0.000 0.435 1232 S N 1.317 116.980 115.700 -0.062 0.000 4.448 1232 S HA -0.108 4.441 4.470 0.131 0.000 0.534 1232 S C 0.518 174.980 174.600 -0.230 0.000 1.024 1232 S CA 1.136 59.270 58.200 -0.111 0.000 0.994 1232 S CB -0.891 62.269 63.200 -0.066 0.000 0.900 1232 S HN 0.743 nan 8.310 nan 0.000 0.467 1233 K N 2.108 122.271 120.400 -0.394 0.000 2.591 1233 K HA 0.185 4.584 4.320 0.131 0.000 0.280 1233 K C 1.130 177.240 176.600 -0.818 0.000 0.964 1233 K CA 0.731 56.629 56.287 -0.648 0.000 1.014 1233 K CB -0.320 31.594 32.500 -0.976 0.000 0.877 1233 K HN 1.039 nan 8.250 nan 0.000 0.502 1234 T N -2.748 111.515 114.554 -0.486 0.000 3.399 1234 T HA 0.169 4.598 4.350 0.131 0.000 0.305 1234 T C 0.953 175.604 174.700 -0.081 0.000 0.983 1234 T CA 0.436 62.385 62.100 -0.251 0.000 0.967 1234 T CB -0.735 68.072 68.868 -0.102 0.000 1.186 1234 T HN 0.836 nan 8.240 nan 0.000 0.504 1235 Y N 0.135 120.416 120.300 -0.032 0.000 2.561 1235 Y HA 0.470 5.126 4.550 0.177 0.000 0.291 1235 Y C 0.396 176.367 175.900 0.119 0.000 1.141 1235 Y CA -0.162 57.959 58.100 0.035 0.000 1.303 1235 Y CB -0.100 38.351 38.460 -0.015 0.000 1.015 1235 Y HN 0.134 nan 8.280 nan 0.000 0.547 1236 D N 0.515 120.934 120.400 0.031 0.000 2.804 1236 D HA 0.398 5.117 4.640 0.131 0.000 0.308 1236 D C 0.670 176.999 176.300 0.049 0.000 1.371 1236 D CA 0.781 54.814 54.000 0.054 0.000 0.823 1236 D CB 0.624 41.385 40.800 -0.065 0.000 1.126 1236 D HN 0.538 nan 8.370 nan 0.000 0.467 1237 G N -0.081 108.772 108.800 0.087 0.000 2.526 1237 G HA2 0.244 4.283 3.960 0.131 0.000 0.250 1237 G HA3 0.244 4.283 3.960 0.131 0.000 0.250 1237 G C -0.277 174.679 174.900 0.094 0.000 1.289 1237 G CA -0.434 44.708 45.100 0.070 0.000 0.947 1237 G HN 0.445 nan 8.290 nan 0.000 0.517 1238 K N -0.602 119.837 120.400 0.065 0.000 2.110 1238 K HA 0.839 5.237 4.320 0.131 0.000 0.263 1238 K C 0.808 177.473 176.600 0.108 0.000 0.975 1238 K CA -0.142 56.179 56.287 0.058 0.000 0.895 1238 K CB 0.630 33.137 32.500 0.011 0.000 1.060 1238 K HN 1.035 nan 8.250 nan 0.000 0.448 1239 I N 0.990 121.641 120.570 0.135 0.000 2.993 1239 I HA 0.120 4.368 4.170 0.131 0.000 0.286 1239 I C 0.806 176.991 176.117 0.113 0.000 1.215 1239 I CA -0.315 61.080 61.300 0.157 0.000 1.393 1239 I CB 0.363 38.452 38.000 0.149 0.000 1.371 1239 I HN 0.723 nan 8.210 nan 0.000 0.602 1240 F N 7.039 126.984 119.950 -0.008 0.000 2.590 1240 F HA 0.131 4.686 4.527 0.046 0.000 0.389 1240 F C -1.514 174.279 175.800 -0.012 0.000 1.049 1240 F CA -1.371 56.618 58.000 -0.019 0.000 1.199 1240 F CB -0.093 38.888 39.000 -0.033 0.000 1.058 1240 F HN 0.256 nan 8.300 nan 0.000 0.556 1241 P HA 0.312 nan 4.420 nan 0.000 0.206 1241 P C -0.396 176.749 177.300 -0.259 0.000 1.870 1241 P CA -0.249 62.450 63.100 -0.669 0.000 1.166 1241 P CB 0.747 31.834 31.700 -1.022 0.000 1.760 1242 G N 0.755 109.488 108.800 -0.113 0.000 2.448 1242 G HA2 0.408 4.446 3.960 0.131 0.000 0.285 1242 G HA3 0.408 4.446 3.960 0.131 0.000 0.285 1242 G C 1.100 175.979 174.900 -0.036 0.000 1.176 1242 G CA -0.068 44.995 45.100 -0.061 0.000 0.852 1242 G HN 0.407 nan 8.290 nan 0.000 0.530 1243 K N 0.050 120.433 120.400 -0.029 0.000 2.026 1243 K HA 0.313 4.712 4.320 0.131 0.000 0.208 1243 K C 1.711 178.313 176.600 0.005 0.000 1.048 1243 K CA 2.400 58.679 56.287 -0.014 0.000 0.929 1243 K CB -0.742 31.751 32.500 -0.012 0.000 0.713 1243 K HN 2.051 nan 8.250 nan 0.000 0.439 1244 G N -3.424 105.382 108.800 0.010 0.000 2.060 1244 G HA2 0.402 4.440 3.960 0.131 0.000 0.060 1244 G HA3 0.402 4.440 3.960 0.131 0.000 0.060 1244 G C 1.149 176.065 174.900 0.026 0.000 0.724 1244 G CA 0.594 45.709 45.100 0.024 0.000 1.129 1244 G HN 1.702 nan 8.290 nan 0.000 0.374 1245 G N 1.208 110.026 108.800 0.031 0.000 2.314 1245 G HA2 0.012 4.050 3.960 0.131 0.000 0.292 1245 G HA3 0.012 4.050 3.960 0.131 0.000 0.292 1245 G C 0.171 175.098 174.900 0.045 0.000 1.059 1245 G CA 1.331 46.451 45.100 0.033 0.000 0.982 1245 G HN 1.451 nan 8.290 nan 0.000 0.505 1246 E N 0.204 120.441 120.200 0.060 0.000 2.338 1246 E HA 0.466 4.895 4.350 0.131 0.000 0.272 1246 E C 0.236 176.893 176.600 0.096 0.000 1.029 1246 E CA -0.407 56.042 56.400 0.082 0.000 0.872 1246 E CB 1.455 31.208 29.700 0.089 0.000 1.015 1246 E HN 0.398 nan 8.360 nan 0.000 0.417 1247 K N 2.005 122.474 120.400 0.114 0.000 2.118 1247 K HA 0.125 4.523 4.320 0.131 0.000 0.264 1247 K C -0.112 176.553 176.600 0.109 0.000 1.000 1247 K CA -0.412 55.936 56.287 0.103 0.000 0.929 1247 K CB 0.933 33.492 32.500 0.099 0.000 1.021 1247 K HN 0.570 nan 8.250 nan 0.000 0.463 1248 Q N -0.109 119.747 119.800 0.093 0.000 2.528 1248 Q HA 0.400 4.818 4.340 0.131 0.000 0.289 1248 Q C -1.414 174.652 176.000 0.109 0.000 1.091 1248 Q CA -0.912 54.989 55.803 0.163 0.000 0.797 1248 Q CB 0.405 29.275 28.738 0.219 0.000 1.466 1248 Q HN 0.368 nan 8.270 nan 0.000 0.436 1249 W N 0.910 122.274 121.300 0.107 0.000 2.210 1249 W HA 0.379 5.119 4.660 0.133 0.000 0.330 1249 W C -0.361 176.171 176.519 0.021 0.000 1.334 1249 W CA -0.157 57.228 57.345 0.067 0.000 1.227 1249 W CB 0.355 29.905 29.460 0.149 0.000 1.178 1249 W HN 0.423 nan 8.180 nan 0.000 0.560 1250 I N 4.495 125.160 120.570 0.157 0.000 2.337 1250 I HA 0.158 4.406 4.170 0.131 0.000 0.285 1250 I C -0.618 175.545 176.117 0.077 0.000 1.041 1250 I CA -0.595 60.748 61.300 0.072 0.000 1.199 1250 I CB 0.307 38.289 38.000 -0.030 0.000 1.370 1250 I HN 0.239 nan 8.210 nan 0.000 0.470 1251 c N 4.718 123.363 118.600 0.074 0.000 2.145 1251 c HA 0.136 4.785 4.570 0.131 0.000 0.374 1251 c C 0.937 175.031 174.090 0.006 0.000 1.035 1251 c CA -0.810 55.538 56.329 0.032 0.000 1.431 1251 c CB -1.396 41.109 42.510 -0.009 0.000 1.789 1251 c HN 0.558 nan 8.230 nan 0.000 0.483 1252 K N 0.873 121.279 120.400 0.010 0.000 2.338 1252 K HA 0.287 4.686 4.320 0.131 0.000 0.290 1252 K C 1.061 177.654 176.600 -0.012 0.000 1.069 1252 K CA 0.653 56.938 56.287 -0.003 0.000 0.941 1252 K CB 0.167 32.666 32.500 -0.001 0.000 1.023 1252 K HN 0.880 nan 8.250 nan 0.000 0.477 1253 D N 1.716 122.103 120.400 -0.022 0.000 2.311 1253 D HA -0.131 4.588 4.640 0.131 0.000 0.212 1253 D C 1.440 177.723 176.300 -0.028 0.000 0.972 1253 D CA 1.591 55.571 54.000 -0.032 0.000 0.887 1253 D CB -0.734 40.047 40.800 -0.032 0.000 0.915 1253 D HN 0.774 nan 8.370 nan 0.000 0.497 1254 T N -0.018 114.525 114.554 -0.019 0.000 4.354 1254 T HA 0.476 4.905 4.350 0.131 0.000 0.234 1254 T C 0.308 174.998 174.700 -0.016 0.000 0.798 1254 T CA 0.189 62.279 62.100 -0.017 0.000 0.885 1254 T CB -1.086 67.775 68.868 -0.012 0.000 1.350 1254 T HN 0.515 nan 8.240 nan 0.000 0.755 1255 I N 0.530 121.085 120.570 -0.024 0.000 2.534 1255 I HA 0.506 4.755 4.170 0.131 0.000 0.286 1255 I C 0.269 176.361 176.117 -0.041 0.000 1.094 1255 I CA -0.645 60.639 61.300 -0.026 0.000 1.055 1255 I CB 1.990 39.978 38.000 -0.020 0.000 1.225 1255 I HN 0.133 nan 8.210 nan 0.000 0.435 1256 I N 2.898 123.443 120.570 -0.041 0.000 3.573 1256 I HA 0.478 4.727 4.170 0.131 0.000 0.333 1256 I C -0.063 176.026 176.117 -0.046 0.000 1.348 1256 I CA 0.301 61.573 61.300 -0.047 0.000 0.942 1256 I CB -0.565 37.409 38.000 -0.044 0.000 2.102 1256 I HN 0.748 nan 8.210 nan 0.000 0.736 1257 H N -1.152 117.891 119.070 -0.045 0.000 2.747 1257 H HA 0.809 5.443 4.556 0.131 0.000 0.371 1257 H C 1.122 176.417 175.328 -0.054 0.000 1.161 1257 H CA -0.370 55.650 56.048 -0.046 0.000 1.167 1257 H CB 1.661 31.400 29.762 -0.038 0.000 1.732 1257 H HN 1.004 nan 8.280 nan 0.000 0.544 1258 G N -1.222 107.541 108.800 -0.061 0.000 3.061 1258 G HA2 0.337 4.376 3.960 0.131 0.000 0.208 1258 G HA3 0.337 4.376 3.960 0.131 0.000 0.208 1258 G C 0.597 175.455 174.900 -0.070 0.000 1.175 1258 G CA 1.229 46.285 45.100 -0.074 0.000 0.812 1258 G HN 1.113 nan 8.290 nan 0.000 0.523 1259 D N -0.859 119.507 120.400 -0.057 0.000 2.696 1259 D HA 0.600 5.318 4.640 0.131 0.000 0.269 1259 D C 0.818 177.088 176.300 -0.049 0.000 1.319 1259 D CA 0.420 54.388 54.000 -0.054 0.000 0.826 1259 D CB -0.299 40.474 40.800 -0.044 0.000 1.086 1259 D HN 0.505 nan 8.370 nan 0.000 0.481 1260 T N -2.232 112.292 114.554 -0.051 0.000 2.925 1260 T HA 0.614 5.043 4.350 0.131 0.000 0.285 1260 T C 1.392 176.052 174.700 -0.067 0.000 1.021 1260 T CA 0.430 62.506 62.100 -0.039 0.000 1.042 1260 T CB 0.636 69.491 68.868 -0.022 0.000 1.037 1260 T HN 0.373 nan 8.240 nan 0.000 0.481 1261 N N 0.624 119.278 118.700 -0.077 0.000 2.063 1261 N HA 0.440 5.259 4.740 0.131 0.000 0.192 1261 N C 1.184 176.567 175.510 -0.212 0.000 1.071 1261 N CA 1.094 54.013 53.050 -0.219 0.000 0.858 1261 N CB -0.670 37.634 38.487 -0.304 0.000 1.050 1261 N HN 1.157 nan 8.380 nan 0.000 0.434 1262 G N -3.625 105.161 108.800 -0.023 0.000 2.574 1262 G HA2 0.636 4.675 3.960 0.131 0.000 0.299 1262 G HA3 0.636 4.675 3.960 0.131 0.000 0.299 1262 G C 0.931 176.015 174.900 0.306 0.000 1.298 1262 G CA 0.661 45.908 45.100 0.245 0.000 0.952 1262 G HN 0.851 nan 8.290 nan 0.000 0.477 1263 A N -0.493 122.432 122.820 0.175 0.000 1.851 1263 A HA 0.060 4.458 4.320 0.131 0.000 0.216 1263 A C 1.113 178.758 177.584 0.102 0.000 1.195 1263 A CA 1.481 53.549 52.037 0.052 0.000 0.622 1263 A CB -0.769 18.166 19.000 -0.109 0.000 0.831 1263 A HN 0.776 nan 8.150 nan 0.000 0.444 1264 c N -1.148 117.562 118.600 0.183 0.000 2.561 1264 c HA 0.668 5.317 4.570 0.131 0.000 0.319 1264 c C -0.051 174.208 174.090 0.283 0.000 1.198 1264 c CA -0.806 55.655 56.329 0.221 0.000 1.665 1264 c CB 0.975 43.598 42.510 0.188 0.000 2.258 1264 c HN 0.486 nan 8.230 nan 0.000 0.493 1265 I N 3.603 124.193 120.570 0.033 0.000 2.331 1265 I HA 0.271 4.520 4.170 0.131 0.000 0.292 1265 I C -2.200 173.518 176.117 -0.665 0.000 0.998 1265 I CA -1.672 59.319 61.300 -0.514 0.000 1.267 1265 I CB 1.495 39.212 38.000 -0.471 0.000 1.386 1265 I HN 0.292 nan 8.210 nan 0.000 0.476 1266 P HA 0.101 nan 4.420 nan 0.000 0.269 1266 P C -2.134 174.498 177.300 -1.114 0.000 1.209 1266 P CA -0.989 61.030 63.100 -1.801 0.000 0.776 1266 P CB 0.259 31.206 31.700 -1.255 0.000 0.876 1267 P HA -0.115 nan 4.420 nan 0.000 0.220 1267 P C 1.466 178.442 177.300 -0.540 0.000 1.148 1267 P CA 1.260 64.064 63.100 -0.493 0.000 0.803 1267 P CB 0.030 31.600 31.700 -0.216 0.000 0.782 1268 R N -0.717 119.217 120.500 -0.944 0.000 2.090 1268 R HA -0.057 4.362 4.340 0.131 0.000 0.228 1268 R C 1.620 177.611 176.300 -0.516 0.000 1.110 1268 R CA 1.685 57.126 56.100 -1.099 0.000 0.973 1268 R CB -0.809 28.843 30.300 -1.081 0.000 0.869 1268 R HN 0.062 nan 8.270 nan 0.000 0.440 1269 T N 1.302 115.580 114.554 -0.460 0.000 2.833 1269 T HA -0.132 4.297 4.350 0.131 0.000 0.269 1269 T C 1.638 176.232 174.700 -0.177 0.000 1.054 1269 T CA 1.390 63.315 62.100 -0.291 0.000 1.135 1269 T CB -0.076 68.586 68.868 -0.343 0.000 0.869 1269 T HN 0.440 nan 8.240 nan 0.000 0.466 1270 Q N 0.735 120.441 119.800 -0.157 0.000 2.297 1270 Q HA 0.057 4.475 4.340 0.131 0.000 0.204 1270 Q C 1.793 177.731 176.000 -0.103 0.000 0.962 1270 Q CA 0.567 56.395 55.803 0.042 0.000 0.879 1270 Q CB 0.006 28.802 28.738 0.096 0.000 0.947 1270 Q HN 0.363 nan 8.270 nan 0.000 0.462 1271 N N 0.530 119.165 118.700 -0.108 0.000 2.273 1271 N HA 0.052 4.870 4.740 0.131 0.000 0.231 1271 N C -0.741 174.730 175.510 -0.064 0.000 1.134 1271 N CA -0.156 52.866 53.050 -0.047 0.000 0.856 1271 N CB 0.416 38.984 38.487 0.136 0.000 1.068 1271 N HN 0.102 nan 8.380 nan 0.000 0.510 1272 L N 1.752 122.902 121.223 -0.121 0.000 2.490 1272 L HA 0.059 4.478 4.340 0.131 0.000 0.274 1272 L C 0.460 177.318 176.870 -0.021 0.000 1.201 1272 L CA 0.054 54.831 54.840 -0.104 0.000 0.869 1272 L CB 0.406 42.353 42.059 -0.186 0.000 1.123 1272 L HN 0.213 nan 8.230 nan 0.000 0.484 1273 c N 5.436 124.082 118.600 0.077 0.000 2.536 1273 c HA 0.642 5.291 4.570 0.131 0.000 0.396 1273 c C -0.067 174.100 174.090 0.129 0.000 1.279 1273 c CA -0.553 55.833 56.329 0.096 0.000 2.148 1273 c CB 0.149 42.730 42.510 0.118 0.000 2.584 1273 c HN 0.608 nan 8.230 nan 0.000 0.579 1274 V N 5.785 125.733 119.914 0.055 0.000 2.532 1274 V HA 0.483 4.681 4.120 0.131 0.000 0.294 1274 V C 0.800 176.870 176.094 -0.040 0.000 1.036 1274 V CA 0.169 62.489 62.300 0.033 0.000 0.876 1274 V CB 1.495 33.328 31.823 0.016 0.000 1.012 1274 V HN 1.245 nan 8.190 nan 0.000 0.432 1275 G N 3.338 112.104 108.800 -0.057 0.000 2.428 1275 G HA2 0.254 4.293 3.960 0.131 0.000 0.290 1275 G HA3 0.254 4.293 3.960 0.131 0.000 0.290 1275 G C 0.178 174.941 174.900 -0.228 0.000 0.996 1275 G CA 0.079 45.117 45.100 -0.103 0.000 1.406 1275 G HN 0.922 nan 8.290 nan 0.000 0.445 1276 E N -0.623 119.395 120.200 -0.304 0.000 0.810 1276 E HA -0.133 4.295 4.350 0.131 0.000 0.343 1276 E C 0.773 176.745 176.600 -1.046 0.000 0.616 1276 E CA 1.066 57.084 56.400 -0.637 0.000 1.281 1276 E CB -0.436 28.849 29.700 -0.692 0.000 0.490 1276 E HN 0.843 nan 8.360 nan 0.000 0.353 1277 L N 5.330 126.197 121.223 -0.593 0.000 2.935 1277 L HA 0.266 4.685 4.340 0.131 0.000 0.243 1277 L C 0.697 177.577 176.870 0.016 0.000 1.313 1277 L CA -0.901 53.759 54.840 -0.301 0.000 0.969 1277 L CB -0.440 41.559 42.059 -0.099 0.000 1.320 1277 L HN 0.496 nan 8.230 nan 0.000 0.511 1292 T N -2.943 111.617 114.554 0.010 0.000 2.831 1292 T HA 0.643 5.071 4.350 0.131 0.000 0.287 1292 T C 0.701 175.378 174.700 -0.039 0.000 1.070 1292 T CA 0.336 62.428 62.100 -0.015 0.000 1.010 1292 T CB 1.894 70.762 68.868 -0.001 0.000 1.264 1292 T HN 0.393 nan 8.240 nan 0.000 0.532 1293 K N -0.165 120.188 120.400 -0.079 0.000 2.211 1293 K HA 0.264 4.662 4.320 0.131 0.000 0.201 1293 K C 1.918 178.518 176.600 -0.001 0.000 1.052 1293 K CA 1.177 57.370 56.287 -0.158 0.000 0.973 1293 K CB -1.040 31.284 32.500 -0.294 0.000 0.766 1293 K HN 0.709 nan 8.250 nan 0.000 0.466 1294 E N 0.536 120.761 120.200 0.041 0.000 2.152 1294 E HA 0.056 4.485 4.350 0.131 0.000 0.192 1294 E C 1.859 178.516 176.600 0.096 0.000 0.983 1294 E CA 0.813 57.269 56.400 0.094 0.000 0.818 1294 E CB -0.072 29.668 29.700 0.066 0.000 0.758 1294 E HN 0.560 nan 8.360 nan 0.000 0.467 1295 L N -0.328 120.939 121.223 0.073 0.000 2.127 1295 L HA 0.019 4.437 4.340 0.131 0.000 0.203 1295 L C 2.426 179.355 176.870 0.097 0.000 1.080 1295 L CA 0.499 55.386 54.840 0.078 0.000 0.768 1295 L CB -0.593 41.509 42.059 0.071 0.000 0.924 1295 L HN 0.164 nan 8.230 nan 0.000 0.444 1296 L N 0.826 122.108 121.223 0.098 0.000 2.051 1296 L HA -0.312 4.107 4.340 0.131 0.000 0.214 1296 L C 2.840 179.822 176.870 0.187 0.000 1.076 1296 L CA 1.797 56.709 54.840 0.120 0.000 0.758 1296 L CB -0.260 41.838 42.059 0.064 0.000 0.890 1296 L HN 0.341 nan 8.230 nan 0.000 0.433 1297 K N -0.229 120.330 120.400 0.266 0.000 2.020 1297 K HA -0.293 4.106 4.320 0.131 0.000 0.212 1297 K C 1.902 178.580 176.600 0.130 0.000 1.050 1297 K CA 2.213 58.675 56.287 0.290 0.000 0.929 1297 K CB -0.056 32.624 32.500 0.301 0.000 0.714 1297 K HN 0.213 nan 8.250 nan 0.000 0.443 1298 E N 0.169 120.424 120.200 0.092 0.000 2.110 1298 E HA -0.130 4.299 4.350 0.131 0.000 0.193 1298 E C 1.784 178.400 176.600 0.028 0.000 0.988 1298 E CA 1.898 58.324 56.400 0.043 0.000 0.804 1298 E CB -0.149 29.574 29.700 0.038 0.000 0.745 1298 E HN 0.380 nan 8.360 nan 0.000 0.458 1299 K N 0.402 120.827 120.400 0.041 0.000 2.632 1299 K HA 0.096 4.494 4.320 0.131 0.000 0.196 1299 K C 1.297 177.887 176.600 -0.017 0.000 1.023 1299 K CA 0.863 57.153 56.287 0.005 0.000 1.098 1299 K CB -0.734 31.767 32.500 0.003 0.000 0.862 1299 K HN 0.237 nan 8.250 nan 0.000 0.504 1300 I N -2.316 118.249 120.570 -0.009 0.000 4.738 1300 I HA 0.028 4.277 4.170 0.131 0.000 0.315 1300 I C 2.122 178.178 176.117 -0.102 0.000 1.214 1300 I CA -0.238 61.023 61.300 -0.065 0.000 1.337 1300 I CB 0.454 38.470 38.000 0.026 0.000 1.433 1300 I HN 0.084 nan 8.210 nan 0.000 0.472 1301 K N 2.320 122.694 120.400 -0.044 0.000 2.032 1301 K HA -0.161 4.238 4.320 0.131 0.000 0.209 1301 K C 1.343 177.924 176.600 -0.031 0.000 1.048 1301 K CA 2.117 58.375 56.287 -0.048 0.000 0.927 1301 K CB -0.242 32.231 32.500 -0.045 0.000 0.712 1301 K HN 0.299 nan 8.250 nan 0.000 0.441 1302 N N 0.506 119.195 118.700 -0.018 0.000 2.270 1302 N HA -0.067 4.751 4.740 0.131 0.000 0.181 1302 N C 1.709 177.243 175.510 0.040 0.000 1.016 1302 N CA 1.208 54.278 53.050 0.032 0.000 0.870 1302 N CB -0.207 38.294 38.487 0.024 0.000 0.979 1302 N HN 0.287 nan 8.380 nan 0.000 0.431 1303 A N 1.305 124.098 122.820 -0.046 0.000 1.859 1303 A HA -0.176 4.223 4.320 0.131 0.000 0.217 1303 A C 2.104 179.658 177.584 -0.051 0.000 1.198 1303 A CA 1.370 53.363 52.037 -0.073 0.000 0.629 1303 A CB -1.004 17.879 19.000 -0.196 0.000 0.830 1303 A HN 0.239 nan 8.150 nan 0.000 0.446 1304 I N -1.355 119.087 120.570 -0.213 0.000 2.248 1304 I HA -0.325 3.923 4.170 0.131 0.000 0.248 1304 I C 2.519 178.727 176.117 0.151 0.000 1.107 1304 I CA 1.941 63.227 61.300 -0.023 0.000 1.373 1304 I CB -0.569 37.417 38.000 -0.023 0.000 1.055 1304 I HN 0.533 nan 8.210 nan 0.000 0.418 1305 H N 1.313 120.392 119.070 0.015 0.000 2.293 1305 H HA -0.198 4.441 4.556 0.138 0.000 0.300 1305 H C 2.137 177.504 175.328 0.066 0.000 1.082 1305 H CA 1.887 57.953 56.048 0.030 0.000 1.308 1305 H CB -0.004 29.761 29.762 0.004 0.000 1.375 1305 H HN -0.016 nan 8.280 nan 0.000 0.495 1306 K N 0.700 121.133 120.400 0.055 0.000 2.009 1306 K HA -0.163 4.236 4.320 0.131 0.000 0.210 1306 K C 2.300 178.935 176.600 0.058 0.000 1.049 1306 K CA 1.848 58.145 56.287 0.016 0.000 0.929 1306 K CB -0.467 32.064 32.500 0.052 0.000 0.714 1306 K HN 0.371 nan 8.250 nan 0.000 0.440 1307 E N -0.359 119.922 120.200 0.136 0.000 2.065 1307 E HA -0.189 4.239 4.350 0.131 0.000 0.201 1307 E C 1.670 178.383 176.600 0.188 0.000 1.016 1307 E CA 2.597 59.115 56.400 0.196 0.000 0.818 1307 E CB -0.738 29.170 29.700 0.347 0.000 0.749 1307 E HN 0.369 nan 8.360 nan 0.000 0.453 1308 T N 0.527 115.183 114.554 0.169 0.000 2.759 1308 T HA -0.169 4.260 4.350 0.131 0.000 0.269 1308 T C 1.539 176.381 174.700 0.236 0.000 1.042 1308 T CA 1.622 63.827 62.100 0.175 0.000 1.140 1308 T CB -0.309 68.624 68.868 0.109 0.000 0.864 1308 T HN 0.339 nan 8.240 nan 0.000 0.455 1309 E N 0.845 121.109 120.200 0.106 0.000 2.015 1309 E HA -0.035 4.393 4.350 0.131 0.000 0.191 1309 E C 2.295 179.029 176.600 0.222 0.000 0.991 1309 E CA 0.909 57.382 56.400 0.121 0.000 0.802 1309 E CB -0.340 29.351 29.700 -0.014 0.000 0.759 1309 E HN 0.392 nan 8.360 nan 0.000 0.447 1310 L N 0.903 122.226 121.223 0.166 0.000 2.081 1310 L HA -0.225 4.193 4.340 0.131 0.000 0.212 1310 L C 2.506 179.539 176.870 0.272 0.000 1.080 1310 L CA 0.939 55.875 54.840 0.159 0.000 0.754 1310 L CB -0.556 41.558 42.059 0.092 0.000 0.893 1310 L HN 0.203 nan 8.230 nan 0.000 0.433 1311 L N -1.564 119.880 121.223 0.367 0.000 2.191 1311 L HA -0.245 4.173 4.340 0.131 0.000 0.212 1311 L C 2.539 179.882 176.870 0.789 0.000 1.103 1311 L CA 1.248 56.421 54.840 0.555 0.000 0.769 1311 L CB -0.509 41.800 42.059 0.416 0.000 0.908 1311 L HN 0.260 nan 8.230 nan 0.000 0.438 1312 Y N 0.731 121.362 120.300 0.551 0.000 2.286 1312 Y HA -0.241 4.414 4.550 0.176 0.000 0.293 1312 Y C 2.613 178.623 175.900 0.183 0.000 1.124 1312 Y CA 1.681 59.930 58.100 0.249 0.000 1.178 1312 Y CB 0.184 38.620 38.460 -0.040 0.000 1.010 1312 Y HN 0.187 nan 8.280 nan 0.000 0.536 1313 E N -0.330 119.942 120.200 0.120 0.000 2.005 1313 E HA -0.354 4.075 4.350 0.131 0.000 0.198 1313 E C 2.047 178.666 176.600 0.032 0.000 1.010 1313 E CA 1.866 58.278 56.400 0.020 0.000 0.825 1313 E CB -0.870 28.892 29.700 0.104 0.000 0.769 1313 E HN 0.660 nan 8.360 nan 0.000 0.456 1314 Y N -0.458 119.807 120.300 -0.058 0.000 2.365 1314 Y HA -0.265 4.265 4.550 -0.032 0.000 0.287 1314 Y C 2.065 177.792 175.900 -0.289 0.000 1.162 1314 Y CA 1.341 59.333 58.100 -0.180 0.000 1.260 1314 Y CB 0.210 38.542 38.460 -0.215 0.000 0.976 1314 Y HN 0.323 nan 8.280 nan 0.000 0.548 1315 H N -2.464 116.618 119.070 0.020 0.000 2.681 1315 H HA -0.040 4.615 4.556 0.164 0.000 0.268 1315 H C 1.536 176.763 175.328 -0.167 0.000 0.967 1315 H CA 0.926 56.956 56.048 -0.030 0.000 1.233 1315 H CB 0.054 29.934 29.762 0.196 0.000 1.445 1315 H HN 0.409 nan 8.280 nan 0.000 0.494 1316 D N 1.025 121.265 120.400 -0.267 0.000 2.077 1316 D HA -0.150 4.568 4.640 0.131 0.000 0.196 1316 D C 2.342 178.512 176.300 -0.216 0.000 0.986 1316 D CA 2.504 56.257 54.000 -0.411 0.000 0.829 1316 D CB -0.175 40.127 40.800 -0.830 0.000 0.983 1316 D HN 0.327 nan 8.370 nan 0.000 0.453 1317 T N -2.577 111.867 114.554 -0.184 0.000 2.652 1317 T HA 0.033 4.461 4.350 0.131 0.000 0.267 1317 T C 1.731 176.338 174.700 -0.154 0.000 1.039 1317 T CA 2.341 64.359 62.100 -0.137 0.000 1.153 1317 T CB -0.623 68.200 68.868 -0.076 0.000 0.863 1317 T HN 0.544 nan 8.240 nan 0.000 0.428 1318 G N -0.114 108.576 108.800 -0.182 0.000 2.157 1318 G HA2 -0.153 3.885 3.960 0.131 0.000 0.118 1318 G HA3 -0.153 3.885 3.960 0.131 0.000 0.118 1318 G C 0.738 175.488 174.900 -0.250 0.000 1.032 1318 G CA 0.775 45.764 45.100 -0.184 0.000 0.697 1318 G HN 1.041 nan 8.290 nan 0.000 0.495 1319 T N -2.245 112.083 114.554 -0.378 0.000 3.067 1319 T HA 0.601 5.030 4.350 0.131 0.000 0.257 1319 T C 1.425 175.688 174.700 -0.727 0.000 1.105 1319 T CA 1.413 63.235 62.100 -0.464 0.000 1.104 1319 T CB 0.460 69.100 68.868 -0.379 0.000 0.925 1319 T HN 1.633 nan 8.240 nan 0.000 0.498 1320 A N 1.397 123.653 122.820 -0.939 0.000 2.450 1320 A HA 0.549 4.948 4.320 0.131 0.000 0.255 1320 A C 1.425 178.814 177.584 -0.326 0.000 1.096 1320 A CA -0.561 50.987 52.037 -0.815 0.000 0.778 1320 A CB -0.314 18.145 19.000 -0.900 0.000 1.031 1320 A HN 0.464 nan 8.150 nan 0.000 0.494 1321 I N 2.109 122.579 120.570 -0.166 0.000 2.315 1321 I HA -0.294 3.955 4.170 0.131 0.000 0.251 1321 I C 1.987 178.083 176.117 -0.036 0.000 1.125 1321 I CA 2.116 63.372 61.300 -0.073 0.000 1.392 1321 I CB -0.340 37.665 38.000 0.009 0.000 1.065 1321 I HN 0.883 nan 8.210 nan 0.000 0.424 1322 I N -1.907 118.688 120.570 0.042 0.000 3.603 1322 I HA -0.001 4.248 4.170 0.131 0.000 0.297 1322 I C 2.305 178.482 176.117 0.101 0.000 1.269 1322 I CA 0.725 62.070 61.300 0.075 0.000 1.361 1322 I CB -0.148 37.933 38.000 0.135 0.000 1.063 1322 I HN 0.097 nan 8.210 nan 0.000 0.448 1323 S N 0.560 116.324 115.700 0.107 0.000 2.527 1323 S HA 0.127 4.675 4.470 0.131 0.000 0.222 1323 S C 0.807 175.415 174.600 0.013 0.000 0.985 1323 S CA -0.219 58.061 58.200 0.134 0.000 0.921 1323 S CB -0.527 62.761 63.200 0.147 0.000 0.772 1323 S HN 0.442 nan 8.310 nan 0.000 0.529 1324 K N 2.330 122.706 120.400 -0.039 0.000 2.368 1324 K HA 0.244 4.643 4.320 0.131 0.000 0.282 1324 K C 0.293 176.861 176.600 -0.054 0.000 1.035 1324 K CA -0.258 55.988 56.287 -0.067 0.000 0.973 1324 K CB 0.355 32.796 32.500 -0.098 0.000 0.957 1324 K HN 0.272 nan 8.250 nan 0.000 0.474 1325 N N 1.491 120.158 118.700 -0.055 0.000 2.465 1325 N HA 0.215 5.034 4.740 0.131 0.000 0.294 1325 N C -0.370 175.103 175.510 -0.060 0.000 1.333 1325 N CA 0.145 53.167 53.050 -0.047 0.000 0.932 1325 N CB 0.363 38.825 38.487 -0.042 0.000 1.092 1325 N HN 0.758 nan 8.380 nan 0.000 0.519 1326 D N -0.313 120.054 120.400 -0.054 0.000 2.721 1326 D HA 0.336 5.055 4.640 0.131 0.000 0.221 1326 D C -0.890 175.379 176.300 -0.051 0.000 1.208 1326 D CA -0.632 53.332 54.000 -0.060 0.000 0.755 1326 D CB 0.774 41.534 40.800 -0.066 0.000 1.732 1326 D HN 0.185 nan 8.370 nan 0.000 0.490 1339 L N 3.088 124.451 121.223 0.233 0.000 2.452 1339 L HA 0.485 4.903 4.340 0.131 0.000 0.267 1339 L C -2.048 174.894 176.870 0.119 0.000 1.188 1339 L CA -1.329 53.570 54.840 0.098 0.000 0.821 1339 L CB -0.419 41.535 42.059 -0.175 0.000 1.102 1339 L HN 0.089 nan 8.230 nan 0.000 0.470 1340 P HA -0.016 nan 4.420 nan 0.000 0.266 1340 P C -0.804 176.568 177.300 0.120 0.000 1.193 1340 P CA -0.379 62.778 63.100 0.096 0.000 0.770 1340 P CB 0.302 32.034 31.700 0.054 0.000 0.836 1341 K N 2.290 122.741 120.400 0.084 0.000 2.484 1341 K HA 0.230 4.629 4.320 0.131 0.000 0.280 1341 K C 1.094 177.738 176.600 0.073 0.000 1.013 1341 K CA 0.988 57.313 56.287 0.063 0.000 1.029 1341 K CB -1.002 31.529 32.500 0.052 0.000 0.902 1341 K HN 0.700 nan 8.250 nan 0.000 0.481 1342 G N 4.015 112.812 108.800 -0.006 0.000 2.203 1342 G HA2 -0.336 3.702 3.960 0.131 0.000 0.263 1342 G HA3 -0.336 3.702 3.960 0.131 0.000 0.263 1342 G C 0.316 175.052 174.900 -0.275 0.000 1.012 1342 G CA 0.568 45.647 45.100 -0.035 0.000 0.749 1342 G HN 0.738 nan 8.290 nan 0.000 0.512 1343 F N 0.232 119.961 119.950 -0.367 0.000 2.118 1343 F HA 0.090 4.688 4.527 0.119 0.000 0.293 1343 F C 2.652 178.313 175.800 -0.231 0.000 1.102 1343 F CA 1.985 59.715 58.000 -0.449 0.000 1.247 1343 F CB -0.684 38.241 39.000 -0.125 0.000 1.017 1343 F HN 0.212 nan 8.300 nan 0.000 0.475 1344 c N 0.888 119.241 118.600 -0.412 0.000 2.413 1344 c HA -0.201 4.448 4.570 0.131 0.000 0.276 1344 c C 2.691 176.658 174.090 -0.204 0.000 1.248 1344 c CA 1.730 57.829 56.329 -0.383 0.000 1.742 1344 c CB -1.765 40.665 42.510 -0.133 0.000 2.017 1344 c HN 0.602 nan 8.230 nan 0.000 0.481 1345 H N 0.468 119.471 119.070 -0.111 0.000 2.251 1345 H HA -0.166 4.467 4.556 0.130 0.000 0.294 1345 H C 2.457 177.770 175.328 -0.025 0.000 1.078 1345 H CA 1.508 57.550 56.048 -0.009 0.000 1.246 1345 H CB -0.284 29.511 29.762 0.056 0.000 1.358 1345 H HN 0.501 nan 8.280 nan 0.000 0.488 1346 A N 0.758 123.606 122.820 0.046 0.000 1.892 1346 A HA -0.215 4.184 4.320 0.131 0.000 0.218 1346 A C 2.662 180.261 177.584 0.025 0.000 1.188 1346 A CA 2.000 54.074 52.037 0.063 0.000 0.631 1346 A CB -1.070 18.017 19.000 0.145 0.000 0.822 1346 A HN 0.222 nan 8.150 nan 0.000 0.447 1347 V N 0.126 119.939 119.914 -0.168 0.000 2.215 1347 V HA -0.430 3.768 4.120 0.131 0.000 0.249 1347 V C 2.694 178.868 176.094 0.134 0.000 1.054 1347 V CA 2.619 64.843 62.300 -0.127 0.000 1.012 1347 V CB -1.271 30.305 31.823 -0.412 0.000 0.639 1347 V HN 0.757 nan 8.190 nan 0.000 0.448 1348 Q N -0.180 119.731 119.800 0.184 0.000 2.029 1348 Q HA -0.289 4.130 4.340 0.131 0.000 0.209 1348 Q C 2.356 178.544 176.000 0.314 0.000 0.999 1348 Q CA 2.142 58.131 55.803 0.310 0.000 0.857 1348 Q CB -0.477 28.390 28.738 0.216 0.000 0.926 1348 Q HN 0.548 nan 8.270 nan 0.000 0.415 1349 R N 0.297 120.931 120.500 0.222 0.000 2.153 1349 R HA -0.173 4.245 4.340 0.131 0.000 0.252 1349 R C 2.356 178.766 176.300 0.183 0.000 1.158 1349 R CA 1.591 57.816 56.100 0.208 0.000 0.975 1349 R CB -0.346 30.060 30.300 0.177 0.000 0.871 1349 R HN 0.140 nan 8.270 nan 0.000 0.450 1350 S N -0.334 115.459 115.700 0.156 0.000 2.496 1350 S HA -0.019 4.530 4.470 0.131 0.000 0.224 1350 S C 1.213 175.881 174.600 0.112 0.000 0.996 1350 S CA 0.282 58.502 58.200 0.033 0.000 0.927 1350 S CB -0.065 63.154 63.200 0.032 0.000 0.774 1350 S HN 0.280 nan 8.310 nan 0.000 0.524 1351 F N 2.213 122.305 119.950 0.237 0.000 2.206 1351 F HA 0.100 4.704 4.527 0.128 0.000 0.298 1351 F C 1.590 177.578 175.800 0.313 0.000 1.090 1351 F CA 0.991 59.237 58.000 0.410 0.000 1.323 1351 F CB -0.146 39.140 39.000 0.476 0.000 1.028 1351 F HN 0.127 nan 8.300 nan 0.000 0.492 1352 I N -0.068 120.666 120.570 0.273 0.000 2.286 1352 I HA -0.238 4.010 4.170 0.131 0.000 0.245 1352 I C 1.851 177.959 176.117 -0.014 0.000 1.104 1352 I CA 1.147 62.520 61.300 0.121 0.000 1.397 1352 I CB -0.716 37.367 38.000 0.139 0.000 1.072 1352 I HN 0.007 nan 8.210 nan 0.000 0.417 1353 D N 0.608 121.012 120.400 0.006 0.000 2.149 1353 D HA -0.202 4.517 4.640 0.131 0.000 0.198 1353 D C 2.080 178.317 176.300 -0.106 0.000 0.990 1353 D CA 1.600 55.585 54.000 -0.024 0.000 0.839 1353 D CB -0.310 40.476 40.800 -0.024 0.000 0.948 1353 D HN 0.336 nan 8.370 nan 0.000 0.460 1354 Y N 1.296 121.546 120.300 -0.083 0.000 2.133 1354 Y HA -0.105 4.522 4.550 0.129 0.000 0.287 1354 Y C 2.446 178.133 175.900 -0.355 0.000 1.134 1354 Y CA 0.661 58.673 58.100 -0.146 0.000 1.133 1354 Y CB -0.523 37.869 38.460 -0.113 0.000 0.987 1354 Y HN -0.113 nan 8.280 nan 0.000 0.502 1355 K N 0.197 120.380 120.400 -0.361 0.000 2.020 1355 K HA -0.232 4.166 4.320 0.131 0.000 0.212 1355 K C 1.703 177.870 176.600 -0.720 0.000 1.050 1355 K CA 1.921 57.632 56.287 -0.961 0.000 0.929 1355 K CB -0.219 31.972 32.500 -0.516 0.000 0.714 1355 K HN 0.255 nan 8.250 nan 0.000 0.443 1356 N N 0.648 119.127 118.700 -0.369 0.000 2.309 1356 N HA -0.151 4.668 4.740 0.131 0.000 0.182 1356 N C 1.678 177.076 175.510 -0.186 0.000 1.018 1356 N CA 1.032 53.925 53.050 -0.263 0.000 0.876 1356 N CB -0.112 38.253 38.487 -0.203 0.000 0.972 1356 N HN 0.371 nan 8.380 nan 0.000 0.434 1357 M N 0.216 119.734 119.600 -0.138 0.000 2.062 1357 M HA -0.131 4.427 4.480 0.131 0.000 0.259 1357 M C 1.574 177.839 176.300 -0.059 0.000 1.076 1357 M CA 1.356 56.630 55.300 -0.045 0.000 1.122 1357 M CB -0.088 32.538 32.600 0.044 0.000 1.312 1357 M HN -0.122 nan 8.290 nan 0.000 0.412 1358 I N 1.214 121.730 120.570 -0.091 0.000 2.113 1358 I HA -0.323 3.926 4.170 0.131 0.000 0.242 1358 I C 2.072 178.165 176.117 -0.040 0.000 1.057 1358 I CA 1.601 62.888 61.300 -0.022 0.000 1.314 1358 I CB -1.015 36.986 38.000 0.001 0.000 1.022 1358 I HN 0.344 nan 8.210 nan 0.000 0.408 1359 L N 0.430 121.536 121.223 -0.194 0.000 2.465 1359 L HA 0.121 4.540 4.340 0.131 0.000 0.224 1359 L C 1.683 178.512 176.870 -0.069 0.000 1.145 1359 L CA 1.096 55.862 54.840 -0.124 0.000 0.834 1359 L CB -1.401 40.522 42.059 -0.226 0.000 0.944 1359 L HN 0.492 nan 8.230 nan 0.000 0.451 1360 G N -0.844 107.917 108.800 -0.066 0.000 2.221 1360 G HA2 -0.299 3.739 3.960 0.131 0.000 0.265 1360 G HA3 -0.299 3.739 3.960 0.131 0.000 0.265 1360 G C 0.673 175.541 174.900 -0.053 0.000 1.041 1360 G CA 0.601 45.679 45.100 -0.037 0.000 0.807 1360 G HN 0.305 nan 8.290 nan 0.000 0.502 1361 T N 0.294 114.795 114.554 -0.089 0.000 3.243 1361 T HA 0.515 4.944 4.350 0.131 0.000 0.264 1361 T C 1.100 175.732 174.700 -0.112 0.000 1.000 1361 T CA 0.524 62.565 62.100 -0.098 0.000 0.901 1361 T CB 0.621 69.417 68.868 -0.119 0.000 1.083 1361 T HN 0.364 nan 8.240 nan 0.000 0.559 1362 S N 0.879 116.534 115.700 -0.076 0.000 2.690 1362 S HA 0.668 5.217 4.470 0.131 0.000 0.285 1362 S C 0.634 175.224 174.600 -0.016 0.000 1.135 1362 S CA -0.622 57.541 58.200 -0.062 0.000 1.020 1362 S CB 0.627 63.833 63.200 0.011 0.000 1.159 1362 S HN 0.386 nan 8.310 nan 0.000 0.534 1363 V N 1.153 121.118 119.914 0.085 0.000 2.174 1363 V HA 0.516 4.714 4.120 0.131 0.000 0.259 1363 V C 0.678 176.852 176.094 0.134 0.000 1.261 1363 V CA -0.251 62.146 62.300 0.162 0.000 1.137 1363 V CB -1.828 30.244 31.823 0.417 0.000 1.290 1363 V HN 0.927 nan 8.190 nan 0.000 0.486 1364 N N 2.279 121.018 118.700 0.066 0.000 2.673 1364 N HA 0.361 5.180 4.740 0.131 0.000 0.291 1364 N C -0.157 175.371 175.510 0.030 0.000 1.200 1364 N CA 1.770 54.844 53.050 0.041 0.000 0.921 1364 N CB -1.198 37.303 38.487 0.023 0.000 1.137 1364 N HN 2.316 nan 8.380 nan 0.000 0.575 1365 I N -1.374 119.220 120.570 0.040 0.000 3.042 1365 I HA 0.751 5.000 4.170 0.131 0.000 0.310 1365 I C 1.154 177.315 176.117 0.073 0.000 1.117 1365 I CA -0.668 60.622 61.300 -0.018 0.000 1.003 1365 I CB 0.333 38.288 38.000 -0.075 0.000 1.228 1365 I HN 0.865 nan 8.210 nan 0.000 0.443 1366 Y N -0.160 120.138 120.300 -0.004 0.000 4.776 1366 Y HA -0.380 4.250 4.550 0.132 0.000 0.268 1366 Y C 1.757 177.692 175.900 0.058 0.000 0.987 1366 Y CA 1.883 59.993 58.100 0.016 0.000 1.944 1366 Y CB -1.017 37.402 38.460 -0.069 0.000 1.281 1366 Y HN 1.084 nan 8.280 nan 0.000 0.480 1367 E N -0.963 119.324 120.200 0.144 0.000 3.603 1367 E HA -0.328 4.101 4.350 0.131 0.000 0.295 1367 E C 1.123 177.824 176.600 0.168 0.000 0.720 1367 E CA 2.116 58.590 56.400 0.124 0.000 0.983 1367 E CB -1.207 28.559 29.700 0.111 0.000 1.514 1367 E HN 0.879 nan 8.360 nan 0.000 0.455 1368 H N -2.435 116.724 119.070 0.147 0.000 2.465 1368 H HA 0.194 4.827 4.556 0.129 0.000 0.289 1368 H C 2.329 177.727 175.328 0.116 0.000 1.022 1368 H CA 1.673 57.797 56.048 0.127 0.000 1.340 1368 H CB -0.896 28.934 29.762 0.114 0.000 1.437 1368 H HN 0.300 nan 8.280 nan 0.000 0.539 1369 I N 1.457 121.791 120.570 -0.394 0.000 2.480 1369 I HA 0.219 4.468 4.170 0.131 0.000 0.251 1369 I C 2.779 178.874 176.117 -0.036 0.000 1.124 1369 I CA 1.376 62.536 61.300 -0.233 0.000 1.444 1369 I CB -1.397 36.435 38.000 -0.279 0.000 1.098 1369 I HN 0.469 nan 8.210 nan 0.000 0.428 1370 G N 0.366 109.172 108.800 0.010 0.000 2.484 1370 G HA2 -0.048 3.991 3.960 0.131 0.000 0.218 1370 G HA3 -0.048 3.991 3.960 0.131 0.000 0.218 1370 G C 1.912 176.841 174.900 0.048 0.000 1.130 1370 G CA 1.376 46.499 45.100 0.038 0.000 0.784 1370 G HN 0.837 nan 8.290 nan 0.000 0.543 1371 K N 0.785 121.224 120.400 0.065 0.000 2.032 1371 K HA 0.073 4.472 4.320 0.131 0.000 0.209 1371 K C 2.330 178.982 176.600 0.087 0.000 1.048 1371 K CA 1.514 57.853 56.287 0.086 0.000 0.927 1371 K CB -0.961 31.616 32.500 0.128 0.000 0.712 1371 K HN 0.364 nan 8.250 nan 0.000 0.441 1372 L N 1.633 122.910 121.223 0.089 0.000 2.187 1372 L HA -0.247 4.172 4.340 0.131 0.000 0.213 1372 L C 2.889 179.803 176.870 0.073 0.000 1.100 1372 L CA 2.671 57.568 54.840 0.095 0.000 0.765 1372 L CB -0.440 41.663 42.059 0.073 0.000 0.904 1372 L HN 0.703 nan 8.230 nan 0.000 0.437 1373 Q N -0.253 119.579 119.800 0.053 0.000 2.226 1373 Q HA -0.272 4.147 4.340 0.131 0.000 0.204 1373 Q C 1.768 177.790 176.000 0.038 0.000 0.975 1373 Q CA 1.748 57.574 55.803 0.038 0.000 0.866 1373 Q CB -0.641 28.110 28.738 0.022 0.000 0.915 1373 Q HN 0.855 nan 8.270 nan 0.000 0.440 1374 E N 1.376 121.602 120.200 0.045 0.000 2.051 1374 E HA -0.189 4.239 4.350 0.131 0.000 0.189 1374 E C 1.917 178.542 176.600 0.042 0.000 0.979 1374 E CA 1.280 57.703 56.400 0.038 0.000 0.803 1374 E CB -0.682 29.043 29.700 0.041 0.000 0.761 1374 E HN 0.464 nan 8.360 nan 0.000 0.451 1375 D N 2.046 122.487 120.400 0.068 0.000 2.149 1375 D HA -0.134 4.585 4.640 0.131 0.000 0.198 1375 D C 2.024 178.356 176.300 0.054 0.000 0.990 1375 D CA 1.977 56.027 54.000 0.083 0.000 0.839 1375 D CB -0.406 40.487 40.800 0.155 0.000 0.948 1375 D HN 0.226 nan 8.370 nan 0.000 0.460 1376 I N 0.683 121.282 120.570 0.049 0.000 2.201 1376 I HA 0.001 4.250 4.170 0.131 0.000 0.233 1376 I C 3.386 179.493 176.117 -0.017 0.000 1.067 1376 I CA 1.621 62.934 61.300 0.022 0.000 1.354 1376 I CB -1.309 36.731 38.000 0.068 0.000 1.108 1376 I HN 0.410 nan 8.210 nan 0.000 0.411 1377 K N 1.460 121.865 120.400 0.007 0.000 2.293 1377 K HA -0.231 4.167 4.320 0.131 0.000 0.204 1377 K C 2.159 178.748 176.600 -0.019 0.000 1.045 1377 K CA 2.283 58.569 56.287 -0.000 0.000 0.933 1377 K CB -1.488 31.018 32.500 0.011 0.000 0.736 1377 K HN 0.588 nan 8.250 nan 0.000 0.463 1378 K N -0.194 120.194 120.400 -0.020 0.000 2.354 1378 K HA 0.450 4.848 4.320 0.131 0.000 0.194 1378 K C 1.940 178.513 176.600 -0.046 0.000 1.045 1378 K CA 0.641 56.913 56.287 -0.025 0.000 1.026 1378 K CB -0.105 32.390 32.500 -0.009 0.000 0.866 1378 K HN 0.466 nan 8.250 nan 0.000 0.530 1379 I N 0.404 120.934 120.570 -0.066 0.000 2.716 1379 I HA -0.087 4.162 4.170 0.131 0.000 0.259 1379 I C 1.596 177.623 176.117 -0.150 0.000 1.172 1379 I CA 0.390 61.636 61.300 -0.090 0.000 1.478 1379 I CB 0.214 38.163 38.000 -0.084 0.000 1.104 1379 I HN 0.184 nan 8.210 nan 0.000 0.439 1380 I N 1.498 121.952 120.570 -0.193 0.000 2.179 1380 I HA -0.265 3.983 4.170 0.131 0.000 0.242 1380 I C 2.989 179.024 176.117 -0.138 0.000 1.088 1380 I CA 1.986 63.138 61.300 -0.246 0.000 1.357 1380 I CB -1.770 36.088 38.000 -0.236 0.000 1.051 1380 I HN 0.295 nan 8.210 nan 0.000 0.409 1381 E N 1.207 121.358 120.200 -0.083 0.000 2.171 1381 E HA -0.253 4.176 4.350 0.131 0.000 0.197 1381 E C 2.037 178.609 176.600 -0.047 0.000 0.997 1381 E CA 2.039 58.409 56.400 -0.049 0.000 0.810 1381 E CB -1.050 28.631 29.700 -0.032 0.000 0.738 1381 E HN 0.621 nan 8.360 nan 0.000 0.467 1382 K N 0.297 120.663 120.400 -0.057 0.000 2.675 1382 K HA 0.599 4.998 4.320 0.131 0.000 0.213 1382 K C 1.512 178.076 176.600 -0.060 0.000 1.074 1382 K CA 0.610 56.869 56.287 -0.047 0.000 1.172 1382 K CB -0.226 32.251 32.500 -0.039 0.000 0.927 1382 K HN 0.502 nan 8.250 nan 0.000 0.471 1383 G N -0.695 108.058 108.800 -0.079 0.000 2.687 1383 G HA2 0.241 4.280 3.960 0.131 0.000 0.201 1383 G HA3 0.241 4.280 3.960 0.131 0.000 0.201 1383 G C 0.701 175.566 174.900 -0.058 0.000 1.211 1383 G CA 0.915 45.956 45.100 -0.099 0.000 0.637 1383 G HN 0.837 nan 8.290 nan 0.000 0.900 1384 T N -1.814 112.710 114.554 -0.049 0.000 2.864 1384 T HA 0.674 5.103 4.350 0.131 0.000 0.299 1384 T C -2.626 172.073 174.700 -0.002 0.000 1.166 1384 T CA -1.145 60.950 62.100 -0.008 0.000 1.007 1384 T CB 2.363 71.245 68.868 0.023 0.000 1.219 1384 T HN -0.113 nan 8.240 nan 0.000 0.506 1385 P HA 0.006 nan 4.420 nan 0.000 0.237 1385 P C 0.886 178.192 177.300 0.011 0.000 1.312 1385 P CA 0.596 63.703 63.100 0.012 0.000 0.731 1385 P CB -0.210 31.502 31.700 0.019 0.000 0.990 1386 Q N -3.765 116.043 119.800 0.015 0.000 1.675 1386 Q HA -0.353 4.065 4.340 0.131 0.000 0.365 1386 Q C 1.075 177.080 176.000 0.009 0.000 0.856 1386 Q CA 1.758 57.569 55.803 0.014 0.000 0.832 1386 Q CB -2.042 26.707 28.738 0.018 0.000 3.604 1386 Q HN 0.502 nan 8.270 nan 0.000 0.678 1398 T N 1.748 116.314 114.554 0.020 0.000 2.904 1398 T HA 0.260 4.689 4.350 0.131 0.000 0.243 1398 T C 0.969 175.687 174.700 0.029 0.000 1.024 1398 T CA 0.949 63.060 62.100 0.018 0.000 1.158 1398 T CB -0.416 68.459 68.868 0.012 0.000 0.867 1398 T HN 0.601 nan 8.240 nan 0.000 0.429 1399 E N 1.874 122.095 120.200 0.035 0.000 2.330 1399 E HA 0.174 4.603 4.350 0.131 0.000 0.210 1399 E C 1.196 177.840 176.600 0.074 0.000 1.256 1399 E CA -0.316 56.114 56.400 0.050 0.000 1.346 1399 E CB -0.319 29.407 29.700 0.043 0.000 1.308 1399 E HN 0.661 nan 8.360 nan 0.000 0.441 1400 N N 0.045 118.788 118.700 0.072 0.000 2.300 1400 N HA -0.103 4.716 4.740 0.131 0.000 0.179 1400 N C 1.191 176.787 175.510 0.145 0.000 1.016 1400 N CA 0.747 53.851 53.050 0.090 0.000 0.876 1400 N CB 0.373 38.893 38.487 0.055 0.000 0.979 1400 N HN 0.116 nan 8.380 nan 0.000 0.432 1401 V N 1.183 121.182 119.914 0.142 0.000 2.488 1401 V HA -0.101 4.097 4.120 0.131 0.000 0.246 1401 V C 1.818 178.097 176.094 0.310 0.000 1.046 1401 V CA 1.165 63.601 62.300 0.226 0.000 1.053 1401 V CB -0.698 31.215 31.823 0.151 0.000 0.679 1401 V HN 0.333 nan 8.190 nan 0.000 0.458 1402 N N 0.764 119.584 118.700 0.200 0.000 2.069 1402 N HA -0.193 4.626 4.740 0.131 0.000 0.191 1402 N C 2.021 177.677 175.510 0.244 0.000 1.031 1402 N CA 1.365 54.531 53.050 0.193 0.000 0.852 1402 N CB -0.211 38.344 38.487 0.112 0.000 1.018 1402 N HN 0.492 nan 8.380 nan 0.000 0.423 1403 A N 0.787 123.730 122.820 0.205 0.000 1.883 1403 A HA -0.204 4.195 4.320 0.131 0.000 0.217 1403 A C 1.945 179.660 177.584 0.219 0.000 1.186 1403 A CA 1.392 53.537 52.037 0.181 0.000 0.624 1403 A CB -1.167 17.922 19.000 0.147 0.000 0.822 1403 A HN 0.638 nan 8.150 nan 0.000 0.444 1404 W N -0.334 121.033 121.300 0.112 0.000 2.358 1404 W HA -0.185 4.553 4.660 0.130 0.000 0.303 1404 W C 2.187 178.778 176.519 0.119 0.000 1.208 1404 W CA 1.736 59.141 57.345 0.100 0.000 1.274 1404 W CB -0.461 29.060 29.460 0.102 0.000 1.138 1404 W HN 0.538 nan 8.180 nan 0.000 0.515 1405 W N 2.210 123.453 121.300 -0.095 0.000 2.355 1405 W HA -0.208 4.529 4.660 0.129 0.000 0.309 1405 W C 2.097 178.478 176.519 -0.231 0.000 1.206 1405 W CA 2.103 59.256 57.345 -0.320 0.000 1.284 1405 W CB -0.860 28.570 29.460 -0.051 0.000 1.145 1405 W HN -0.079 nan 8.180 nan 0.000 0.502 1406 K N 0.195 120.629 120.400 0.056 0.000 2.160 1406 K HA -0.163 4.236 4.320 0.131 0.000 0.206 1406 K C 1.801 178.298 176.600 -0.172 0.000 1.047 1406 K CA 1.779 58.062 56.287 -0.008 0.000 0.930 1406 K CB -0.816 31.735 32.500 0.086 0.000 0.720 1406 K HN 0.180 nan 8.250 nan 0.000 0.450 1407 G N 0.725 109.395 108.800 -0.217 0.000 3.383 1407 G HA2 0.154 4.193 3.960 0.131 0.000 0.251 1407 G HA3 0.154 4.193 3.960 0.131 0.000 0.251 1407 G C 0.942 175.636 174.900 -0.344 0.000 1.203 1407 G CA -0.064 44.904 45.100 -0.219 0.000 0.852 1407 G HN 0.488 nan 8.290 nan 0.000 0.531 1408 I N -4.960 115.290 120.570 -0.532 0.000 4.887 1408 I HA 0.388 4.637 4.170 0.131 0.000 0.349 1408 I C 1.493 177.250 176.117 -0.599 0.000 1.266 1408 I CA -0.047 60.896 61.300 -0.594 0.000 1.376 1408 I CB 0.352 37.842 38.000 -0.850 0.000 1.556 1408 I HN 0.065 nan 8.210 nan 0.000 0.530 1409 E N 2.536 122.339 120.200 -0.662 0.000 2.130 1409 E HA -0.275 4.154 4.350 0.131 0.000 0.196 1409 E C 2.483 179.044 176.600 -0.064 0.000 0.998 1409 E CA 2.926 59.085 56.400 -0.402 0.000 0.806 1409 E CB 0.059 29.644 29.700 -0.192 0.000 0.738 1409 E HN 0.616 nan 8.360 nan 0.000 0.459 1410 R N 0.888 121.332 120.500 -0.093 0.000 2.148 1410 R HA -0.056 4.363 4.340 0.131 0.000 0.223 1410 R C 1.933 178.245 176.300 0.020 0.000 1.088 1410 R CA 1.560 57.664 56.100 0.007 0.000 0.985 1410 R CB -0.948 29.336 30.300 -0.027 0.000 0.880 1410 R HN 0.355 nan 8.270 nan 0.000 0.451 1411 E N -0.518 119.639 120.200 -0.072 0.000 2.076 1411 E HA -0.030 4.399 4.350 0.131 0.000 0.190 1411 E C 2.055 178.632 176.600 -0.040 0.000 0.979 1411 E CA 0.999 57.353 56.400 -0.077 0.000 0.807 1411 E CB 0.040 29.657 29.700 -0.138 0.000 0.761 1411 E HN 0.392 nan 8.360 nan 0.000 0.454 1412 M N -0.145 119.429 119.600 -0.043 0.000 2.132 1412 M HA -0.182 4.376 4.480 0.131 0.000 0.263 1412 M C 2.123 178.627 176.300 0.341 0.000 1.065 1412 M CA 1.164 56.517 55.300 0.089 0.000 1.122 1412 M CB -1.256 31.343 32.600 -0.001 0.000 1.365 1412 M HN 0.390 nan 8.290 nan 0.000 0.411 1413 W N 1.930 123.311 121.300 0.135 0.000 2.374 1413 W HA -0.228 4.511 4.660 0.132 0.000 0.288 1413 W C 0.926 177.428 176.519 -0.027 0.000 1.218 1413 W CA 1.156 58.472 57.345 -0.048 0.000 1.245 1413 W CB -0.118 29.199 29.460 -0.239 0.000 1.126 1413 W HN 0.260 nan 8.180 nan 0.000 0.545 1414 D N 0.481 120.841 120.400 -0.067 0.000 2.269 1414 D HA -0.076 4.643 4.640 0.131 0.000 0.208 1414 D C 2.129 178.334 176.300 -0.157 0.000 0.963 1414 D CA 1.224 55.127 54.000 -0.161 0.000 0.864 1414 D CB -0.422 40.334 40.800 -0.072 0.000 0.936 1414 D HN 0.121 nan 8.370 nan 0.000 0.505 1415 A N 0.078 122.850 122.820 -0.079 0.000 2.239 1415 A HA 0.045 4.444 4.320 0.131 0.000 0.209 1415 A C 1.990 179.586 177.584 0.020 0.000 1.171 1415 A CA 0.575 52.596 52.037 -0.026 0.000 0.768 1415 A CB 0.090 19.105 19.000 0.026 0.000 0.790 1415 A HN 0.131 nan 8.150 nan 0.000 0.478 1416 V N -1.898 117.893 119.914 -0.205 0.000 3.058 1416 V HA 0.054 4.253 4.120 0.131 0.000 0.233 1416 V C 2.211 178.040 176.094 -0.441 0.000 1.255 1416 V CA 0.775 62.860 62.300 -0.358 0.000 1.267 1416 V CB -0.537 30.787 31.823 -0.832 0.000 1.049 1416 V HN 0.456 nan 8.190 nan 0.000 0.486 1417 R N -0.113 120.002 120.500 -0.643 0.000 2.091 1417 R HA -0.128 4.291 4.340 0.131 0.000 0.238 1417 R C 0.906 177.092 176.300 -0.191 0.000 1.136 1417 R CA 1.719 57.560 56.100 -0.432 0.000 0.959 1417 R CB -0.258 29.807 30.300 -0.391 0.000 0.856 1417 R HN 0.450 nan 8.270 nan 0.000 0.437 1418 C N -0.096 119.123 119.300 -0.135 0.000 2.560 1418 C HA 0.544 5.082 4.460 0.131 0.000 0.506 1418 C C 0.777 175.818 174.990 0.085 0.000 1.116 1418 C CA -0.179 58.812 59.018 -0.046 0.000 1.425 1418 C CB -0.221 27.474 27.740 -0.075 0.000 1.543 1418 C HN 0.564 nan 8.230 nan 0.000 0.586 1419 A N 0.439 123.312 122.820 0.088 0.000 2.011 1419 A HA 0.223 4.621 4.320 0.131 0.000 0.170 1419 A C 1.210 178.796 177.584 0.003 0.000 1.938 1419 A CA 0.064 52.187 52.037 0.143 0.000 1.498 1419 A CB -0.340 18.723 19.000 0.104 0.000 1.619 1419 A HN 0.447 nan 8.150 nan 0.000 0.343 1420 I N 1.801 122.351 120.570 -0.032 0.000 2.761 1420 I HA -0.111 4.137 4.170 0.131 0.000 0.261 1420 I C 2.566 178.667 176.117 -0.027 0.000 1.198 1420 I CA 1.803 63.042 61.300 -0.100 0.000 1.482 1420 I CB -0.369 37.547 38.000 -0.139 0.000 1.100 1420 I HN 0.490 nan 8.210 nan 0.000 0.445 1421 T N -1.332 113.226 114.554 0.007 0.000 2.857 1421 T HA -0.065 4.364 4.350 0.131 0.000 0.266 1421 T C 1.497 176.215 174.700 0.030 0.000 1.048 1421 T CA 0.644 62.768 62.100 0.040 0.000 1.139 1421 T CB -0.248 68.632 68.868 0.021 0.000 0.874 1421 T HN 0.043 nan 8.240 nan 0.000 0.455 1422 K N 1.411 121.823 120.400 0.020 0.000 3.025 1422 K HA 0.261 4.659 4.320 0.131 0.000 0.260 1422 K C 0.569 177.148 176.600 -0.035 0.000 1.023 1422 K CA -0.002 56.291 56.287 0.010 0.000 1.194 1422 K CB -0.338 32.188 32.500 0.044 0.000 1.094 1422 K HN 0.491 nan 8.250 nan 0.000 0.460 1423 I N -1.618 118.927 120.570 -0.041 0.000 3.990 1423 I HA -0.138 4.111 4.170 0.131 0.000 0.275 1423 I C 2.093 178.160 176.117 -0.082 0.000 1.157 1423 I CA 0.825 62.065 61.300 -0.101 0.000 1.338 1423 I CB -1.385 36.490 38.000 -0.207 0.000 1.588 1423 I HN 0.226 nan 8.210 nan 0.000 0.441 1424 N N 3.456 122.144 118.700 -0.020 0.000 1.524 1424 N HA -0.389 4.429 4.740 0.131 0.000 0.117 1424 N C 1.742 177.099 175.510 -0.256 0.000 0.436 1424 N CA 3.681 56.632 53.050 -0.165 0.000 0.787 1424 N CB -1.511 36.950 38.487 -0.043 0.000 0.665 1424 N HN 0.695 nan 8.380 nan 0.000 1.384 1425 K N -0.413 119.901 120.400 -0.142 0.000 2.031 1425 K HA 0.114 4.513 4.320 0.131 0.000 0.205 1425 K C 2.591 179.124 176.600 -0.112 0.000 1.049 1425 K CA 2.176 58.391 56.287 -0.121 0.000 0.939 1425 K CB -0.617 31.841 32.500 -0.071 0.000 0.717 1425 K HN 0.729 nan 8.250 nan 0.000 0.438 1426 K N 1.755 122.106 120.400 -0.083 0.000 2.008 1426 K HA -0.278 4.121 4.320 0.131 0.000 0.231 1426 K C 0.940 177.511 176.600 -0.048 0.000 1.031 1426 K CA 2.495 58.754 56.287 -0.047 0.000 0.995 1426 K CB -2.056 30.432 32.500 -0.020 0.000 0.747 1426 K HN 0.733 nan 8.250 nan 0.000 0.447 1431 I N 1.264 121.773 120.570 -0.103 0.000 3.605 1431 I HA 0.584 4.832 4.170 0.131 0.000 0.301 1431 I C 0.472 176.769 176.117 0.300 0.000 1.267 1431 I CA 0.169 61.500 61.300 0.052 0.000 1.236 1431 I CB -1.787 36.243 38.000 0.049 0.000 1.010 1431 I HN 0.400 nan 8.210 nan 0.000 0.491 1432 F N 1.767 121.696 119.950 -0.036 0.000 2.508 1432 F HA 0.185 4.786 4.527 0.124 0.000 0.329 1432 F C 1.246 177.024 175.800 -0.036 0.000 1.198 1432 F CA -0.710 57.263 58.000 -0.045 0.000 1.268 1432 F CB 0.243 39.191 39.000 -0.087 0.000 1.584 1432 F HN 0.568 nan 8.300 nan 0.000 0.570 1433 N N 0.341 119.129 118.700 0.147 0.000 2.501 1433 N HA 0.051 4.869 4.740 0.131 0.000 0.195 1433 N C 1.365 176.896 175.510 0.036 0.000 1.213 1433 N CA 0.711 53.804 53.050 0.072 0.000 0.864 1433 N CB 0.105 38.624 38.487 0.054 0.000 0.999 1433 N HN 0.546 nan 8.380 nan 0.000 0.454 1434 G N -0.248 108.563 108.800 0.018 0.000 2.162 1434 G HA2 -0.266 3.772 3.960 0.131 0.000 0.260 1434 G HA3 -0.266 3.772 3.960 0.131 0.000 0.260 1434 G C 0.096 174.978 174.900 -0.030 0.000 0.976 1434 G CA 0.443 45.518 45.100 -0.041 0.000 0.655 1434 G HN 0.482 nan 8.290 nan 0.000 0.533 1435 D N 0.274 120.682 120.400 0.014 0.000 2.395 1435 D HA 0.132 4.851 4.640 0.131 0.000 0.213 1435 D C 1.869 178.201 176.300 0.054 0.000 1.110 1435 D CA 0.255 54.289 54.000 0.058 0.000 0.835 1435 D CB 0.106 40.943 40.800 0.062 0.000 0.965 1435 D HN 0.469 nan 8.370 nan 0.000 0.505 1436 E N 0.112 120.317 120.200 0.009 0.000 2.204 1436 E HA -0.109 4.319 4.350 0.131 0.000 0.195 1436 E C 0.976 177.592 176.600 0.027 0.000 0.990 1436 E CA 0.561 56.959 56.400 -0.005 0.000 0.821 1436 E CB -0.317 29.321 29.700 -0.103 0.000 0.750 1436 E HN 0.220 nan 8.360 nan 0.000 0.477 1437 c N 1.296 119.932 118.600 0.061 0.000 2.336 1437 c HA 0.590 5.238 4.570 0.131 0.000 0.332 1437 c C 0.889 175.130 174.090 0.252 0.000 1.375 1437 c CA -0.134 56.271 56.329 0.126 0.000 1.785 1437 c CB -1.141 41.435 42.510 0.109 0.000 2.407 1437 c HN 0.486 nan 8.230 nan 0.000 0.562 1438 G N 0.793 109.695 108.800 0.171 0.000 2.862 1438 G HA2 -0.070 3.969 3.960 0.131 0.000 0.686 1438 G HA3 -0.070 3.969 3.960 0.131 0.000 0.686 1438 G C 0.218 175.284 174.900 0.277 0.000 1.134 1438 G CA -0.115 45.075 45.100 0.150 0.000 0.791 1438 G HN 1.105 nan 8.290 nan 0.000 0.592 1439 V N -1.178 118.836 119.914 0.167 0.000 3.380 1439 V HA 0.505 4.703 4.120 0.131 0.000 0.268 1439 V C 1.065 177.291 176.094 0.219 0.000 1.168 1439 V CA 1.804 64.232 62.300 0.212 0.000 1.156 1439 V CB -0.210 31.670 31.823 0.095 0.000 0.785 1439 V HN 1.260 nan 8.190 nan 0.000 0.487 1440 S N 1.189 116.852 115.700 -0.061 0.000 2.569 1440 S HA 0.608 5.157 4.470 0.131 0.000 0.280 1440 S C -2.956 170.881 174.600 -1.270 0.000 1.111 1440 S CA -0.890 56.993 58.200 -0.528 0.000 0.887 1440 S CB 2.388 65.416 63.200 -0.286 0.000 1.095 1440 S HN 0.326 nan 8.310 nan 0.000 0.476 1441 P HA 0.272 nan 4.420 nan 0.000 0.271 1441 P C -2.722 174.083 177.300 -0.824 0.000 1.218 1441 P CA -1.143 60.810 63.100 -1.910 0.000 0.780 1441 P CB -0.993 29.891 31.700 -1.361 0.000 0.901 1442 P HA 0.054 nan 4.420 nan 0.000 0.268 1442 P C 0.129 177.368 177.300 -0.102 0.000 1.189 1442 P CA 0.769 63.745 63.100 -0.207 0.000 0.771 1442 P CB 0.219 31.892 31.700 -0.045 0.000 0.822 1443 T N -0.790 113.727 114.554 -0.062 0.000 2.653 1443 T HA 0.564 4.992 4.350 0.131 0.000 0.306 1443 T C 0.064 174.758 174.700 -0.011 0.000 1.426 1443 T CA 0.550 62.635 62.100 -0.025 0.000 1.008 1443 T CB 0.615 69.457 68.868 -0.044 0.000 1.692 1443 T HN 0.692 nan 8.240 nan 0.000 0.483 1444 G N 2.141 110.942 108.800 0.001 0.000 2.527 1444 G HA2 -0.290 3.749 3.960 0.131 0.000 0.262 1444 G HA3 -0.290 3.749 3.960 0.131 0.000 0.262 1444 G C 0.653 175.568 174.900 0.024 0.000 1.153 1444 G CA 1.205 46.309 45.100 0.007 0.000 0.954 1444 G HN 1.362 nan 8.290 nan 0.000 0.552 1445 N N 1.428 120.134 118.700 0.011 0.000 2.309 1445 N HA 0.144 4.962 4.740 0.131 0.000 0.182 1445 N C 1.614 177.148 175.510 0.039 0.000 1.018 1445 N CA 2.804 55.863 53.050 0.015 0.000 0.876 1445 N CB -1.450 37.023 38.487 -0.023 0.000 0.972 1445 N HN 1.219 nan 8.380 nan 0.000 0.434 1446 D N -0.073 120.347 120.400 0.034 0.000 2.348 1446 D HA 0.030 4.749 4.640 0.131 0.000 0.216 1446 D C 1.699 178.029 176.300 0.049 0.000 0.970 1446 D CA 1.245 55.275 54.000 0.050 0.000 0.889 1446 D CB -1.018 39.814 40.800 0.053 0.000 0.912 1446 D HN 0.705 nan 8.370 nan 0.000 0.524 1447 E N 0.008 120.237 120.200 0.048 0.000 2.520 1447 E HA 0.299 4.728 4.350 0.131 0.000 0.201 1447 E C 0.325 176.943 176.600 0.030 0.000 1.122 1447 E CA 0.696 57.122 56.400 0.044 0.000 0.896 1447 E CB -0.861 28.867 29.700 0.046 0.000 0.891 1447 E HN 0.560 nan 8.360 nan 0.000 0.533 1448 D N -1.459 118.960 120.400 0.033 0.000 2.602 1448 D HA 0.225 4.944 4.640 0.131 0.000 0.245 1448 D C 0.790 177.058 176.300 -0.055 0.000 1.325 1448 D CA -0.192 53.818 54.000 0.017 0.000 0.952 1448 D CB 1.234 42.120 40.800 0.144 0.000 1.317 1448 D HN 0.333 nan 8.370 nan 0.000 0.577 1449 Q N 1.392 121.072 119.800 -0.199 0.000 2.173 1449 Q HA -0.225 4.194 4.340 0.131 0.000 0.208 1449 Q C 2.306 177.998 176.000 -0.513 0.000 0.989 1449 Q CA 2.513 58.038 55.803 -0.462 0.000 0.872 1449 Q CB -0.061 28.255 28.738 -0.704 0.000 0.909 1449 Q HN 0.743 nan 8.270 nan 0.000 0.420 1450 S N -0.743 114.789 115.700 -0.279 0.000 2.374 1450 S HA -0.178 4.371 4.470 0.131 0.000 0.227 1450 S C 1.921 176.619 174.600 0.163 0.000 1.037 1450 S CA 1.683 59.850 58.200 -0.055 0.000 1.024 1450 S CB -0.806 62.425 63.200 0.051 0.000 0.861 1450 S HN 0.263 nan 8.310 nan 0.000 0.456 1451 V N 1.487 121.503 119.914 0.169 0.000 2.379 1451 V HA -0.077 4.121 4.120 0.131 0.000 0.245 1451 V C 2.877 179.098 176.094 0.211 0.000 1.044 1451 V CA 1.741 64.172 62.300 0.218 0.000 1.036 1451 V CB -1.175 30.732 31.823 0.140 0.000 0.664 1451 V HN 0.620 nan 8.190 nan 0.000 0.453 1452 S N -1.197 114.597 115.700 0.157 0.000 2.382 1452 S HA -0.193 4.355 4.470 0.131 0.000 0.228 1452 S C 1.677 176.533 174.600 0.427 0.000 1.027 1452 S CA 1.583 59.915 58.200 0.220 0.000 0.991 1452 S CB -0.322 62.973 63.200 0.159 0.000 0.823 1452 S HN 0.689 nan 8.310 nan 0.000 0.469 1453 W N 0.663 122.112 121.300 0.249 0.000 2.409 1453 W HA 0.176 4.917 4.660 0.135 0.000 0.299 1453 W C 2.123 178.948 176.519 0.510 0.000 1.203 1453 W CA -0.432 57.132 57.345 0.366 0.000 1.298 1453 W CB -1.526 28.134 29.460 0.334 0.000 1.127 1453 W HN 0.388 nan 8.180 nan 0.000 0.528 1454 F N 1.353 121.567 119.950 0.440 0.000 2.113 1454 F HA -0.208 4.397 4.527 0.131 0.000 0.297 1454 F C 2.235 178.199 175.800 0.273 0.000 1.103 1454 F CA 1.608 59.768 58.000 0.266 0.000 1.248 1454 F CB -0.069 38.984 39.000 0.089 0.000 0.999 1454 F HN -0.257 nan 8.300 nan 0.000 0.475 1455 K N 0.320 120.787 120.400 0.112 0.000 2.103 1455 K HA -0.281 4.118 4.320 0.131 0.000 0.207 1455 K C 1.934 178.577 176.600 0.072 0.000 1.048 1455 K CA 1.911 58.229 56.287 0.051 0.000 0.930 1455 K CB -0.291 32.317 32.500 0.180 0.000 0.716 1455 K HN 0.401 nan 8.250 nan 0.000 0.444 1456 E N 0.100 120.446 120.200 0.244 0.000 2.038 1456 E HA -0.255 4.174 4.350 0.131 0.000 0.195 1456 E C 1.800 178.579 176.600 0.298 0.000 1.000 1456 E CA 1.585 58.147 56.400 0.270 0.000 0.803 1456 E CB -0.255 29.720 29.700 0.458 0.000 0.750 1456 E HN 0.418 nan 8.360 nan 0.000 0.448 1457 W N 0.899 122.333 121.300 0.222 0.000 2.325 1457 W HA -0.135 4.606 4.660 0.134 0.000 0.299 1457 W C 2.044 178.548 176.519 -0.025 0.000 1.215 1457 W CA 2.387 59.646 57.345 -0.144 0.000 1.244 1457 W CB -0.646 28.481 29.460 -0.555 0.000 1.140 1457 W HN 0.206 nan 8.180 nan 0.000 0.523 1458 G N -0.468 108.344 108.800 0.020 0.000 2.404 1458 G HA2 -0.304 3.735 3.960 0.131 0.000 0.215 1458 G HA3 -0.304 3.735 3.960 0.131 0.000 0.215 1458 G C 1.368 176.154 174.900 -0.191 0.000 1.174 1458 G CA 1.026 46.095 45.100 -0.052 0.000 0.780 1458 G HN 0.429 nan 8.290 nan 0.000 0.537 1459 E N -0.021 119.901 120.200 -0.464 0.000 2.077 1459 E HA -0.222 4.206 4.350 0.131 0.000 0.193 1459 E C 2.367 178.806 176.600 -0.268 0.000 0.989 1459 E CA 1.332 57.369 56.400 -0.605 0.000 0.800 1459 E CB -0.175 28.933 29.700 -0.986 0.000 0.746 1459 E HN 0.621 nan 8.360 nan 0.000 0.452 1460 Q N -0.301 119.394 119.800 -0.176 0.000 2.020 1460 Q HA -0.217 4.202 4.340 0.131 0.000 0.202 1460 Q C 2.075 177.998 176.000 -0.127 0.000 0.982 1460 Q CA 1.856 57.610 55.803 -0.083 0.000 0.838 1460 Q CB -0.346 28.425 28.738 0.054 0.000 0.899 1460 Q HN 0.345 nan 8.270 nan 0.000 0.423 1461 F N 1.112 120.808 119.950 -0.423 0.000 2.011 1461 F HA -0.306 4.298 4.527 0.130 0.000 0.296 1461 F C 2.277 177.989 175.800 -0.146 0.000 1.144 1461 F CA 1.789 59.587 58.000 -0.336 0.000 1.185 1461 F CB -1.126 37.399 39.000 -0.792 0.000 0.961 1461 F HN 0.273 nan 8.300 nan 0.000 0.485 1462 c N 1.263 119.535 118.600 -0.547 0.000 2.392 1462 c HA -0.246 4.402 4.570 0.131 0.000 0.276 1462 c C 2.913 176.779 174.090 -0.373 0.000 1.212 1462 c CA 1.356 57.366 56.329 -0.531 0.000 1.791 1462 c CB -1.663 40.747 42.510 -0.167 0.000 2.063 1462 c HN 0.594 nan 8.230 nan 0.000 0.481 1463 I N 0.554 120.964 120.570 -0.267 0.000 2.202 1463 I HA -0.183 4.065 4.170 0.131 0.000 0.242 1463 I C 2.611 178.550 176.117 -0.297 0.000 1.091 1463 I CA 1.584 62.756 61.300 -0.213 0.000 1.368 1463 I CB -0.625 37.290 38.000 -0.142 0.000 1.058 1463 I HN 0.451 nan 8.210 nan 0.000 0.410 1464 E N 0.498 120.477 120.200 -0.369 0.000 2.110 1464 E HA -0.254 4.174 4.350 0.131 0.000 0.193 1464 E C 2.264 178.452 176.600 -0.686 0.000 0.988 1464 E CA 0.840 56.890 56.400 -0.583 0.000 0.804 1464 E CB -0.173 29.117 29.700 -0.683 0.000 0.745 1464 E HN 0.356 nan 8.360 nan 0.000 0.458 1465 R N 0.973 121.180 120.500 -0.488 0.000 2.091 1465 R HA -0.125 4.294 4.340 0.131 0.000 0.238 1465 R C 2.280 178.515 176.300 -0.109 0.000 1.136 1465 R CA 0.978 56.953 56.100 -0.208 0.000 0.959 1465 R CB -0.126 29.889 30.300 -0.475 0.000 0.856 1465 R HN 0.182 nan 8.270 nan 0.000 0.437 1466 L N 0.046 121.151 121.223 -0.197 0.000 2.217 1466 L HA -0.084 4.335 4.340 0.131 0.000 0.211 1466 L C 2.532 179.295 176.870 -0.178 0.000 1.107 1466 L CA 0.729 55.492 54.840 -0.129 0.000 0.783 1466 L CB -0.254 41.731 42.059 -0.123 0.000 0.919 1466 L HN 0.133 nan 8.230 nan 0.000 0.442 1467 R N -0.595 119.735 120.500 -0.283 0.000 2.148 1467 R HA -0.166 4.253 4.340 0.131 0.000 0.227 1467 R C 1.959 178.104 176.300 -0.258 0.000 1.103 1467 R CA 1.485 57.399 56.100 -0.311 0.000 0.983 1467 R CB -0.347 29.693 30.300 -0.434 0.000 0.874 1467 R HN 0.212 nan 8.270 nan 0.000 0.451 1468 Y N 0.085 120.277 120.300 -0.180 0.000 2.243 1468 Y HA 0.058 4.688 4.550 0.134 0.000 0.293 1468 Y C 2.184 177.828 175.900 -0.427 0.000 1.124 1468 Y CA 1.123 59.082 58.100 -0.234 0.000 1.159 1468 Y CB -0.527 37.847 38.460 -0.143 0.000 1.008 1468 Y HN 0.240 nan 8.280 nan 0.000 0.527 1469 E N 0.185 120.150 120.200 -0.391 0.000 2.106 1469 E HA -0.247 4.181 4.350 0.131 0.000 0.192 1469 E C 2.058 178.447 176.600 -0.352 0.000 0.984 1469 E CA 0.930 56.923 56.400 -0.679 0.000 0.806 1469 E CB -0.063 29.278 29.700 -0.598 0.000 0.750 1469 E HN 0.464 nan 8.360 nan 0.000 0.458 1470 Q N -0.101 119.566 119.800 -0.221 0.000 2.436 1470 Q HA -0.109 4.310 4.340 0.131 0.000 0.209 1470 Q C 0.827 176.745 176.000 -0.137 0.000 0.965 1470 Q CA 0.811 56.520 55.803 -0.157 0.000 0.910 1470 Q CB 0.192 28.855 28.738 -0.126 0.000 0.980 1470 Q HN 0.226 nan 8.270 nan 0.000 0.491 1471 N N -0.364 118.252 118.700 -0.140 0.000 2.482 1471 N HA 0.100 4.919 4.740 0.131 0.000 0.179 1471 N C 1.595 177.021 175.510 -0.140 0.000 1.039 1471 N CA 0.395 53.383 53.050 -0.104 0.000 0.884 1471 N CB 0.121 38.584 38.487 -0.040 0.000 1.113 1471 N HN 0.180 nan 8.380 nan 0.000 0.440 1472 I N 1.264 121.704 120.570 -0.216 0.000 2.162 1472 I HA -0.217 4.032 4.170 0.131 0.000 0.238 1472 I C 2.878 178.874 176.117 -0.201 0.000 1.076 1472 I CA 1.319 62.471 61.300 -0.246 0.000 1.353 1472 I CB -0.322 37.445 38.000 -0.388 0.000 1.063 1472 I HN 0.145 nan 8.210 nan 0.000 0.408 1473 R N 0.831 121.199 120.500 -0.221 0.000 2.083 1473 R HA -0.192 4.226 4.340 0.131 0.000 0.237 1473 R C 1.864 178.096 176.300 -0.113 0.000 1.137 1473 R CA 1.944 57.949 56.100 -0.157 0.000 0.951 1473 R CB -1.586 28.621 30.300 -0.156 0.000 0.851 1473 R HN 0.513 nan 8.270 nan 0.000 0.434 1474 E N -0.160 119.974 120.200 -0.110 0.000 2.382 1474 E HA 0.280 4.709 4.350 0.131 0.000 0.190 1474 E C -0.208 176.346 176.600 -0.075 0.000 1.125 1474 E CA 0.387 56.737 56.400 -0.083 0.000 0.929 1474 E CB -0.139 29.513 29.700 -0.080 0.000 1.053 1474 E HN 0.598 nan 8.360 nan 0.000 0.475 1475 A N -0.145 122.625 122.820 -0.083 0.000 3.066 1475 A HA 0.259 4.657 4.320 0.131 0.000 0.194 1475 A C -0.391 177.149 177.584 -0.075 0.000 0.972 1475 A CA -0.518 51.475 52.037 -0.073 0.000 1.183 1475 A CB -0.410 18.544 19.000 -0.076 0.000 1.269 1475 A HN 0.245 nan 8.150 nan 0.000 0.567 1476 c N 0.401 118.960 118.600 -0.069 0.000 2.945 1476 c HA 0.648 5.297 4.570 0.131 0.000 0.216 1476 c C 0.849 174.911 174.090 -0.047 0.000 1.319 1476 c CA 0.123 56.416 56.329 -0.060 0.000 1.036 1476 c CB -0.437 42.028 42.510 -0.075 0.000 1.871 1476 c HN 0.901 nan 8.230 nan 0.000 0.660 1498 Q N 0.684 120.498 119.800 0.022 0.000 2.257 1498 Q HA 0.590 5.009 4.340 0.131 0.000 0.423 1498 Q C 0.724 176.724 176.000 0.001 0.000 0.482 1498 Q CA 0.823 56.639 55.803 0.020 0.000 1.035 1498 Q CB -0.905 27.845 28.738 0.019 0.000 0.805 1498 Q HN 1.364 nan 8.270 nan 0.000 0.382 1499 G N 0.254 109.053 108.800 -0.001 0.000 2.529 1499 G HA2 0.063 4.101 3.960 0.131 0.000 0.491 1499 G HA3 0.063 4.101 3.960 0.131 0.000 0.491 1499 G C 1.584 176.468 174.900 -0.027 0.000 1.387 1499 G CA 2.586 47.679 45.100 -0.012 0.000 0.928 1499 G HN 2.286 nan 8.290 nan 0.000 0.515 1500 A N -1.545 121.256 122.820 -0.033 0.000 1.997 1500 A HA -0.085 4.313 4.320 0.131 0.000 0.221 1500 A C 2.380 179.919 177.584 -0.074 0.000 1.172 1500 A CA 2.487 54.496 52.037 -0.047 0.000 0.645 1500 A CB -0.796 18.179 19.000 -0.041 0.000 0.813 1500 A HN 1.711 nan 8.150 nan 0.000 0.454 1501 c N -0.559 117.996 118.600 -0.075 0.000 2.554 1501 c HA 0.542 5.191 4.570 0.131 0.000 0.434 1501 c C 1.356 175.363 174.090 -0.138 0.000 1.316 1501 c CA 0.461 56.726 56.329 -0.108 0.000 1.671 1501 c CB -2.039 40.422 42.510 -0.081 0.000 2.172 1501 c HN 0.625 nan 8.230 nan 0.000 0.601 1502 K N -1.319 118.992 120.400 -0.148 0.000 2.614 1502 K HA 0.177 4.575 4.320 0.131 0.000 0.183 1502 K C 2.230 178.738 176.600 -0.153 0.000 1.792 1502 K CA 0.568 56.753 56.287 -0.171 0.000 1.211 1502 K CB -0.231 32.247 32.500 -0.037 0.000 1.735 1502 K HN 0.197 nan 8.250 nan 0.000 0.587 1503 R N 1.896 122.333 120.500 -0.104 0.000 2.062 1503 R HA 0.085 4.503 4.340 0.131 0.000 0.226 1503 R C 1.836 178.071 176.300 -0.107 0.000 1.125 1503 R CA 1.554 57.610 56.100 -0.073 0.000 0.966 1503 R CB -0.770 29.502 30.300 -0.046 0.000 0.861 1503 R HN 0.024 nan 8.270 nan 0.000 0.433 1504 K N 0.143 120.462 120.400 -0.134 0.000 2.097 1504 K HA -0.081 4.317 4.320 0.131 0.000 0.206 1504 K C 2.316 178.782 176.600 -0.224 0.000 1.049 1504 K CA 1.462 57.656 56.287 -0.155 0.000 0.933 1504 K CB -0.527 31.883 32.500 -0.150 0.000 0.717 1504 K HN 0.457 nan 8.250 nan 0.000 0.442 1505 c N 1.018 119.420 118.600 -0.329 0.000 2.466 1505 c HA -0.063 4.585 4.570 0.131 0.000 0.278 1505 c C 3.169 177.063 174.090 -0.327 0.000 1.288 1505 c CA 1.420 57.434 56.329 -0.524 0.000 1.722 1505 c CB -0.771 41.011 42.510 -1.213 0.000 2.017 1505 c HN 0.652 nan 8.230 nan 0.000 0.488 1506 E N 1.166 121.243 120.200 -0.205 0.000 2.072 1506 E HA -0.233 4.195 4.350 0.131 0.000 0.191 1506 E C 1.799 178.410 176.600 0.018 0.000 0.985 1506 E CA 1.368 57.796 56.400 0.047 0.000 0.801 1506 E CB -0.679 29.057 29.700 0.059 0.000 0.750 1506 E HN 0.755 nan 8.360 nan 0.000 0.452 1507 K N -1.409 118.956 120.400 -0.059 0.000 2.515 1507 K HA -0.020 4.379 4.320 0.131 0.000 0.196 1507 K C 1.758 178.229 176.600 -0.215 0.000 1.038 1507 K CA 0.983 57.214 56.287 -0.094 0.000 0.967 1507 K CB -0.121 32.315 32.500 -0.107 0.000 0.780 1507 K HN 0.559 nan 8.250 nan 0.000 0.483 1508 Y N 1.947 122.050 120.300 -0.327 0.000 2.284 1508 Y HA -0.084 4.544 4.550 0.129 0.000 0.293 1508 Y C 2.029 177.916 175.900 -0.022 0.000 1.140 1508 Y CA 1.081 58.973 58.100 -0.346 0.000 1.153 1508 Y CB -0.027 38.297 38.460 -0.227 0.000 1.114 1508 Y HN -0.101 nan 8.280 nan 0.000 0.521 1509 K N 0.813 121.201 120.400 -0.020 0.000 2.281 1509 K HA -0.234 4.164 4.320 0.131 0.000 0.203 1509 K C 2.064 178.621 176.600 -0.072 0.000 1.046 1509 K CA 1.911 58.156 56.287 -0.070 0.000 0.938 1509 K CB -0.297 32.280 32.500 0.128 0.000 0.737 1509 K HN 0.298 nan 8.250 nan 0.000 0.458 1510 K N 0.343 120.735 120.400 -0.013 0.000 2.001 1510 K HA -0.234 4.164 4.320 0.131 0.000 0.208 1510 K C 2.174 178.816 176.600 0.071 0.000 1.048 1510 K CA 1.447 57.754 56.287 0.034 0.000 0.932 1510 K CB -0.370 32.163 32.500 0.055 0.000 0.715 1510 K HN 0.274 nan 8.250 nan 0.000 0.437 1511 Y N 1.104 121.378 120.300 -0.043 0.000 2.224 1511 Y HA -0.187 4.442 4.550 0.132 0.000 0.289 1511 Y C 1.728 177.669 175.900 0.068 0.000 1.146 1511 Y CA 1.338 59.492 58.100 0.090 0.000 1.182 1511 Y CB -0.085 38.551 38.460 0.295 0.000 0.983 1511 Y HN 0.073 nan 8.280 nan 0.000 0.524 1512 I N -0.513 119.935 120.570 -0.204 0.000 2.439 1512 I HA -0.235 4.014 4.170 0.131 0.000 0.251 1512 I C 2.485 178.544 176.117 -0.097 0.000 1.139 1512 I CA 1.317 62.446 61.300 -0.286 0.000 1.438 1512 I CB -0.804 36.884 38.000 -0.520 0.000 1.085 1512 I HN 0.085 nan 8.210 nan 0.000 0.427 1513 S N 0.334 115.990 115.700 -0.073 0.000 2.353 1513 S HA -0.243 4.306 4.470 0.131 0.000 0.222 1513 S C 1.919 176.528 174.600 0.016 0.000 1.035 1513 S CA 1.705 59.898 58.200 -0.011 0.000 1.025 1513 S CB -0.392 62.809 63.200 0.002 0.000 0.902 1513 S HN 0.530 nan 8.310 nan 0.000 0.440 1514 E N 0.867 121.074 120.200 0.013 0.000 2.077 1514 E HA -0.092 4.337 4.350 0.131 0.000 0.193 1514 E C 2.139 178.748 176.600 0.016 0.000 0.989 1514 E CA 0.746 57.166 56.400 0.034 0.000 0.800 1514 E CB -0.044 29.703 29.700 0.078 0.000 0.746 1514 E HN 0.193 nan 8.360 nan 0.000 0.452 1515 K N 1.131 121.504 120.400 -0.045 0.000 2.148 1515 K HA -0.119 4.279 4.320 0.131 0.000 0.204 1515 K C 1.999 178.634 176.600 0.058 0.000 1.050 1515 K CA 0.857 57.148 56.287 0.006 0.000 0.942 1515 K CB -0.188 32.211 32.500 -0.168 0.000 0.724 1515 K HN -0.061 nan 8.250 nan 0.000 0.446 1516 K N 2.333 122.851 120.400 0.197 0.000 2.077 1516 K HA -0.278 4.120 4.320 0.131 0.000 0.213 1516 K C 2.106 178.681 176.600 -0.043 0.000 1.051 1516 K CA 2.259 58.661 56.287 0.193 0.000 0.929 1516 K CB -0.269 32.373 32.500 0.238 0.000 0.715 1516 K HN 0.402 nan 8.250 nan 0.000 0.451 1517 Q N -0.179 119.591 119.800 -0.051 0.000 2.050 1517 Q HA -0.195 4.223 4.340 0.131 0.000 0.202 1517 Q C 1.842 177.712 176.000 -0.216 0.000 0.980 1517 Q CA 1.855 57.594 55.803 -0.106 0.000 0.840 1517 Q CB -0.393 28.310 28.738 -0.059 0.000 0.898 1517 Q HN 0.483 nan 8.270 nan 0.000 0.424 1518 E N -0.119 119.928 120.200 -0.256 0.000 2.152 1518 E HA -0.152 4.277 4.350 0.131 0.000 0.192 1518 E C 1.524 177.629 176.600 -0.826 0.000 0.983 1518 E CA 0.925 57.040 56.400 -0.475 0.000 0.818 1518 E CB -0.160 29.282 29.700 -0.430 0.000 0.758 1518 E HN 0.461 nan 8.360 nan 0.000 0.467 1519 W N 2.233 122.910 121.300 -1.038 0.000 2.408 1519 W HA -0.128 4.611 4.660 0.131 0.000 0.311 1519 W C 1.442 177.533 176.519 -0.713 0.000 1.190 1519 W CA 1.408 58.056 57.345 -1.161 0.000 1.321 1519 W CB -0.425 28.290 29.460 -1.241 0.000 1.143 1519 W HN -0.032 nan 8.180 nan 0.000 0.501 1520 D N 0.004 120.036 120.400 -0.613 0.000 2.092 1520 D HA -0.214 4.505 4.640 0.131 0.000 0.193 1520 D C 2.086 178.067 176.300 -0.532 0.000 0.994 1520 D CA 1.914 55.568 54.000 -0.576 0.000 0.828 1520 D CB -0.420 40.189 40.800 -0.318 0.000 0.963 1520 D HN 0.122 nan 8.370 nan 0.000 0.450 1521 K N 0.163 120.298 120.400 -0.442 0.000 1.987 1521 K HA -0.197 4.202 4.320 0.131 0.000 0.216 1521 K C 2.279 178.597 176.600 -0.469 0.000 1.051 1521 K CA 1.407 57.471 56.287 -0.372 0.000 0.942 1521 K CB -0.150 32.174 32.500 -0.294 0.000 0.722 1521 K HN 0.215 nan 8.250 nan 0.000 0.444 1522 Q N 0.476 119.892 119.800 -0.640 0.000 2.002 1522 Q HA -0.227 4.191 4.340 0.131 0.000 0.204 1522 Q C 2.225 177.588 176.000 -1.062 0.000 0.988 1522 Q CA 1.765 57.045 55.803 -0.872 0.000 0.843 1522 Q CB -0.186 27.870 28.738 -1.138 0.000 0.908 1522 Q HN 0.241 nan 8.270 nan 0.000 0.420 1523 K N 0.030 119.752 120.400 -1.129 0.000 2.059 1523 K HA -0.215 4.183 4.320 0.131 0.000 0.212 1523 K C 1.975 178.272 176.600 -0.505 0.000 1.050 1523 K CA 1.939 57.696 56.287 -0.883 0.000 0.927 1523 K CB -0.164 31.549 32.500 -1.312 0.000 0.714 1523 K HN 0.133 nan 8.250 nan 0.000 0.447 1524 T N 1.135 115.405 114.554 -0.474 0.000 2.674 1524 T HA -0.147 4.282 4.350 0.131 0.000 0.265 1524 T C 1.747 176.324 174.700 -0.205 0.000 1.039 1524 T CA 1.604 63.530 62.100 -0.290 0.000 1.150 1524 T CB -0.186 68.523 68.868 -0.265 0.000 0.864 1524 T HN 0.354 nan 8.240 nan 0.000 0.427 1525 K N -0.270 119.990 120.400 -0.234 0.000 2.127 1525 K HA -0.209 4.190 4.320 0.131 0.000 0.208 1525 K C 2.134 178.702 176.600 -0.053 0.000 1.047 1525 K CA 1.551 57.749 56.287 -0.149 0.000 0.927 1525 K CB -0.297 32.103 32.500 -0.165 0.000 0.716 1525 K HN 0.495 nan 8.250 nan 0.000 0.450 1526 Y N 1.484 121.673 120.300 -0.186 0.000 2.092 1526 Y HA -0.154 4.475 4.550 0.132 0.000 0.282 1526 Y C 1.782 177.712 175.900 0.051 0.000 1.126 1526 Y CA 1.949 60.035 58.100 -0.023 0.000 1.111 1526 Y CB -0.008 38.424 38.460 -0.047 0.000 0.987 1526 Y HN 0.143 nan 8.280 nan 0.000 0.489 1527 E N 0.060 120.276 120.200 0.027 0.000 2.333 1527 E HA -0.191 4.237 4.350 0.131 0.000 0.198 1527 E C 1.515 178.063 176.600 -0.086 0.000 1.007 1527 E CA 0.938 57.309 56.400 -0.047 0.000 0.845 1527 E CB -0.118 29.602 29.700 0.034 0.000 0.766 1527 E HN 0.547 nan 8.360 nan 0.000 0.507 1528 N N 0.858 119.504 118.700 -0.090 0.000 2.220 1528 N HA -0.099 4.720 4.740 0.131 0.000 0.182 1528 N C 1.571 177.010 175.510 -0.119 0.000 1.023 1528 N CA 0.787 53.781 53.050 -0.094 0.000 0.856 1528 N CB -0.176 38.256 38.487 -0.091 0.000 0.997 1528 N HN 0.069 nan 8.380 nan 0.000 0.429 1529 K N -0.235 120.085 120.400 -0.133 0.000 2.097 1529 K HA -0.082 4.316 4.320 0.131 0.000 0.205 1529 K C -0.227 176.160 176.600 -0.356 0.000 1.050 1529 K CA 1.023 57.182 56.287 -0.213 0.000 0.938 1529 K CB 0.030 32.429 32.500 -0.170 0.000 0.718 1529 K HN 0.142 nan 8.250 nan 0.000 0.442 1530 Y N 0.658 120.778 120.300 -0.299 0.000 2.944 1530 Y HA 0.285 4.913 4.550 0.131 0.000 0.335 1530 Y C -0.105 175.643 175.900 -0.253 0.000 1.075 1530 Y CA -0.797 57.113 58.100 -0.316 0.000 1.240 1530 Y CB 0.985 39.110 38.460 -0.558 0.000 1.167 1530 Y HN -0.074 nan 8.280 nan 0.000 0.555 1531 V N 2.840 122.712 119.914 -0.070 0.000 2.707 1531 V HA 0.198 4.396 4.120 0.131 0.000 0.291 1531 V C 1.222 177.303 176.094 -0.022 0.000 1.002 1531 V CA 1.424 63.694 62.300 -0.051 0.000 1.200 1531 V CB -0.885 30.907 31.823 -0.053 0.000 0.854 1531 V HN 0.998 nan 8.190 nan 0.000 0.462 1532 G N 1.907 110.695 108.800 -0.020 0.000 2.160 1532 G HA2 0.219 4.258 3.960 0.131 0.000 0.244 1532 G HA3 0.219 4.258 3.960 0.131 0.000 0.244 1532 G C 0.189 175.103 174.900 0.023 0.000 1.022 1532 G CA 0.766 45.868 45.100 0.003 0.000 0.741 1532 G HN 2.239 nan 8.290 nan 0.000 0.508 1533 K N -1.159 119.255 120.400 0.022 0.000 2.185 1533 K HA 1.025 5.424 4.320 0.131 0.000 0.240 1533 K C 0.211 176.914 176.600 0.172 0.000 0.983 1533 K CA 0.513 56.850 56.287 0.083 0.000 0.873 1533 K CB 1.229 33.770 32.500 0.069 0.000 1.118 1533 K HN 1.838 nan 8.250 nan 0.000 0.441 1534 S N -0.260 115.565 115.700 0.209 0.000 2.472 1534 S HA 0.626 5.174 4.470 0.131 0.000 0.303 1534 S C 1.258 175.994 174.600 0.226 0.000 1.099 1534 S CA -0.164 58.162 58.200 0.210 0.000 1.077 1534 S CB 1.167 64.453 63.200 0.143 0.000 1.031 1534 S HN 1.585 nan 8.310 nan 0.000 0.487 1535 A N 1.973 124.930 122.820 0.228 0.000 1.948 1535 A HA -0.038 4.361 4.320 0.131 0.000 0.220 1535 A C 2.425 180.001 177.584 -0.013 0.000 1.177 1535 A CA 2.510 54.622 52.037 0.126 0.000 0.636 1535 A CB -0.842 18.312 19.000 0.257 0.000 0.815 1535 A HN 1.090 nan 8.150 nan 0.000 0.449 1536 S N -0.852 114.882 115.700 0.056 0.000 2.453 1536 S HA -0.109 4.440 4.470 0.131 0.000 0.231 1536 S C 1.464 176.024 174.600 -0.067 0.000 1.005 1536 S CA 1.168 59.313 58.200 -0.092 0.000 0.949 1536 S CB -0.466 62.830 63.200 0.160 0.000 0.774 1536 S HN 0.582 nan 8.310 nan 0.000 0.510 1537 D N 1.134 121.529 120.400 -0.007 0.000 2.120 1537 D HA -0.049 4.670 4.640 0.131 0.000 0.202 1537 D C 1.951 178.212 176.300 -0.066 0.000 0.972 1537 D CA 0.771 54.768 54.000 -0.004 0.000 0.837 1537 D CB -0.426 40.393 40.800 0.031 0.000 0.989 1537 D HN 0.349 nan 8.370 nan 0.000 0.469 1538 L N 1.295 122.451 121.223 -0.112 0.000 1.997 1538 L HA -0.203 4.216 4.340 0.131 0.000 0.216 1538 L C 2.274 179.023 176.870 -0.201 0.000 1.074 1538 L CA 1.605 56.332 54.840 -0.189 0.000 0.763 1538 L CB -0.565 41.279 42.059 -0.358 0.000 0.890 1538 L HN -0.000 nan 8.230 nan 0.000 0.434 1539 L N -1.275 119.803 121.223 -0.241 0.000 2.156 1539 L HA -0.144 4.275 4.340 0.131 0.000 0.208 1539 L C 2.500 179.387 176.870 0.029 0.000 1.095 1539 L CA 1.085 55.854 54.840 -0.119 0.000 0.770 1539 L CB -0.564 41.281 42.059 -0.357 0.000 0.914 1539 L HN 0.228 nan 8.230 nan 0.000 0.439 1540 K N 0.090 120.479 120.400 -0.018 0.000 2.243 1540 K HA -0.083 4.315 4.320 0.131 0.000 0.201 1540 K C 1.876 178.469 176.600 -0.012 0.000 1.051 1540 K CA 0.698 57.018 56.287 0.055 0.000 0.970 1540 K CB 0.123 32.675 32.500 0.087 0.000 0.755 1540 K HN 0.320 nan 8.250 nan 0.000 0.465 1541 E N 0.605 120.762 120.200 -0.071 0.000 2.150 1541 E HA -0.097 4.332 4.350 0.131 0.000 0.193 1541 E C 1.349 177.824 176.600 -0.207 0.000 0.985 1541 E CA 0.752 57.088 56.400 -0.107 0.000 0.814 1541 E CB 0.152 29.788 29.700 -0.107 0.000 0.752 1541 E HN 0.246 nan 8.360 nan 0.000 0.466 1542 N N -0.843 117.626 118.700 -0.385 0.000 2.250 1542 N HA 0.038 4.857 4.740 0.131 0.000 0.190 1542 N C -0.806 174.105 175.510 -0.998 0.000 1.116 1542 N CA 0.328 52.885 53.050 -0.822 0.000 0.881 1542 N CB 0.826 38.521 38.487 -1.320 0.000 1.006 1542 N HN 0.088 nan 8.380 nan 0.000 0.491 1543 Y N -0.467 119.822 120.300 -0.018 0.000 2.361 1543 Y HA 0.325 4.955 4.550 0.133 0.000 0.328 1543 Y C -1.921 173.994 175.900 0.025 0.000 1.044 1543 Y CA -1.790 56.315 58.100 0.007 0.000 1.085 1543 Y CB 2.086 40.541 38.460 -0.008 0.000 1.194 1543 Y HN -0.137 nan 8.280 nan 0.000 0.438 1544 P HA -0.190 nan 4.420 nan 0.000 0.216 1544 P C 0.681 178.034 177.300 0.088 0.000 1.150 1544 P CA 1.611 64.769 63.100 0.098 0.000 0.843 1544 P CB 0.434 32.182 31.700 0.080 0.000 0.787 1545 E N -1.517 118.738 120.200 0.092 0.000 2.268 1545 E HA -0.113 4.315 4.350 0.131 0.000 0.195 1545 E C 1.595 178.217 176.600 0.036 0.000 0.995 1545 E CA 0.840 57.260 56.400 0.034 0.000 0.836 1545 E CB -0.894 28.802 29.700 -0.008 0.000 0.763 1545 E HN 0.289 nan 8.360 nan 0.000 0.491 1546 c N -0.044 118.630 118.600 0.123 0.000 2.563 1546 c HA 0.178 4.827 4.570 0.131 0.000 0.268 1546 c C 2.261 176.469 174.090 0.196 0.000 1.365 1546 c CA -0.359 56.093 56.329 0.206 0.000 1.754 1546 c CB -0.724 41.994 42.510 0.346 0.000 1.932 1546 c HN 0.423 nan 8.230 nan 0.000 0.536 1547 I N 2.191 122.836 120.570 0.125 0.000 2.163 1547 I HA -0.171 4.078 4.170 0.131 0.000 0.243 1547 I C 2.300 178.462 176.117 0.076 0.000 1.085 1547 I CA 2.015 63.376 61.300 0.101 0.000 1.347 1547 I CB -0.559 37.481 38.000 0.066 0.000 1.044 1547 I HN 0.349 nan 8.210 nan 0.000 0.408 1548 S N 0.508 116.233 115.700 0.042 0.000 2.786 1548 S HA 0.368 4.916 4.470 0.131 0.000 0.223 1548 S C 0.566 175.153 174.600 -0.022 0.000 0.956 1548 S CA -0.105 58.104 58.200 0.016 0.000 0.961 1548 S CB -0.451 62.757 63.200 0.012 0.000 0.784 1548 S HN 0.314 nan 8.310 nan 0.000 0.519 1549 A N 1.771 124.579 122.820 -0.019 0.000 2.340 1549 A HA 0.561 4.960 4.320 0.131 0.000 0.297 1549 A C -0.371 177.179 177.584 -0.057 0.000 1.195 1549 A CA -0.749 51.207 52.037 -0.135 0.000 0.769 1549 A CB 0.628 19.429 19.000 -0.332 0.000 1.163 1549 A HN 0.226 nan 8.150 nan 0.000 0.472 1550 N N 2.989 121.684 118.700 -0.007 0.000 2.415 1550 N HA 0.183 5.002 4.740 0.131 0.000 0.250 1550 N C 0.319 175.894 175.510 0.108 0.000 1.127 1550 N CA -0.319 52.816 53.050 0.141 0.000 0.945 1550 N CB -0.251 38.353 38.487 0.196 0.000 1.196 1550 N HN 0.533 nan 8.380 nan 0.000 0.499 1551 F N 1.386 121.407 119.950 0.118 0.000 2.102 1551 F HA -0.191 4.413 4.527 0.129 0.000 0.298 1551 F C 2.239 178.139 175.800 0.167 0.000 1.105 1551 F CA 1.448 59.438 58.000 -0.017 0.000 1.239 1551 F CB -0.082 38.839 39.000 -0.133 0.000 0.991 1551 F HN 0.544 nan 8.300 nan 0.000 0.474 1552 D N -0.874 119.873 120.400 0.578 0.000 2.310 1552 D HA -0.220 4.498 4.640 0.131 0.000 0.212 1552 D C 1.985 178.546 176.300 0.436 0.000 0.965 1552 D CA 0.788 55.139 54.000 0.586 0.000 0.879 1552 D CB -0.740 40.327 40.800 0.446 0.000 0.921 1552 D HN 0.345 nan 8.370 nan 0.000 0.510 1553 F N 1.662 121.702 119.950 0.149 0.000 2.317 1553 F HA 0.199 4.805 4.527 0.131 0.000 0.293 1553 F C 2.117 177.875 175.800 -0.070 0.000 1.085 1553 F CA 0.052 58.065 58.000 0.022 0.000 1.390 1553 F CB -0.235 38.735 39.000 -0.049 0.000 1.077 1553 F HN -0.221 nan 8.300 nan 0.000 0.517 1554 I N -0.712 119.656 120.570 -0.336 0.000 2.315 1554 I HA -0.243 4.006 4.170 0.131 0.000 0.248 1554 I C 0.530 176.213 176.117 -0.723 0.000 1.117 1554 I CA 1.262 62.150 61.300 -0.686 0.000 1.404 1554 I CB -0.416 37.159 38.000 -0.708 0.000 1.071 1554 I HN -0.045 nan 8.210 nan 0.000 0.419 1555 F N 0.887 120.785 119.950 -0.087 0.000 2.701 1555 F HA 0.298 4.902 4.527 0.129 0.000 0.315 1555 F C 0.387 176.279 175.800 0.153 0.000 1.277 1555 F CA -0.711 57.331 58.000 0.070 0.000 1.180 1555 F CB -0.454 38.731 39.000 0.308 0.000 1.273 1555 F HN -0.082 nan 8.300 nan 0.000 0.532 1556 N N 1.322 120.113 118.700 0.152 0.000 2.525 1556 N HA 0.129 4.948 4.740 0.131 0.000 0.271 1556 N C 1.066 176.672 175.510 0.160 0.000 1.194 1556 N CA 0.883 54.048 53.050 0.191 0.000 0.964 1556 N CB 0.987 39.587 38.487 0.188 0.000 1.126 1556 N HN 0.541 nan 8.380 nan 0.000 0.452 1557 D N 2.391 122.884 120.400 0.156 0.000 2.077 1557 D HA -0.160 4.558 4.640 0.131 0.000 0.197 1557 D C 0.763 177.119 176.300 0.093 0.000 0.983 1557 D CA 0.801 54.867 54.000 0.111 0.000 0.841 1557 D CB -0.734 40.121 40.800 0.092 0.000 0.992 1557 D HN 0.693 nan 8.370 nan 0.000 0.450 1558 N N 0.278 119.042 118.700 0.106 0.000 2.052 1558 N HA 0.018 4.837 4.740 0.131 0.000 0.283 1558 N C 1.577 177.129 175.510 0.069 0.000 1.272 1558 N CA 0.775 53.881 53.050 0.094 0.000 0.810 1558 N CB 0.712 39.277 38.487 0.131 0.000 1.042 1558 N HN 0.526 nan 8.380 nan 0.000 0.483 1559 I N 3.004 123.592 120.570 0.030 0.000 2.226 1559 I HA -0.212 4.036 4.170 0.131 0.000 0.245 1559 I C 2.515 178.598 176.117 -0.057 0.000 1.100 1559 I CA 2.633 63.927 61.300 -0.010 0.000 1.374 1559 I CB -2.006 35.980 38.000 -0.023 0.000 1.057 1559 I HN 0.844 nan 8.210 nan 0.000 0.413 1560 E N -0.203 119.950 120.200 -0.078 0.000 2.209 1560 E HA -0.266 4.163 4.350 0.131 0.000 0.196 1560 E C 2.366 178.808 176.600 -0.264 0.000 0.993 1560 E CA 2.230 58.472 56.400 -0.263 0.000 0.819 1560 E CB -1.990 27.562 29.700 -0.246 0.000 0.745 1560 E HN 1.620 nan 8.360 nan 0.000 0.477 1561 Y N -0.152 120.165 120.300 0.029 0.000 2.274 1561 Y HA 0.173 4.802 4.550 0.131 0.000 0.290 1561 Y C 2.825 178.773 175.900 0.081 0.000 1.145 1561 Y CA 2.563 60.782 58.100 0.199 0.000 1.203 1561 Y CB -1.320 37.351 38.460 0.351 0.000 0.984 1561 Y HN 0.612 nan 8.280 nan 0.000 0.533 1562 K N 0.748 121.139 120.400 -0.015 0.000 2.569 1562 K HA 0.363 4.761 4.320 0.131 0.000 0.193 1562 K C 1.386 177.912 176.600 -0.124 0.000 1.026 1562 K CA 1.537 57.792 56.287 -0.055 0.000 1.093 1562 K CB -1.800 30.670 32.500 -0.051 0.000 0.849 1562 K HN 0.965 nan 8.250 nan 0.000 0.509 1563 T N -2.404 112.032 114.554 -0.198 0.000 3.177 1563 T HA 0.248 4.676 4.350 0.131 0.000 0.262 1563 T C 1.831 176.365 174.700 -0.277 0.000 0.959 1563 T CA 0.394 62.331 62.100 -0.271 0.000 0.996 1563 T CB 0.003 68.642 68.868 -0.382 0.000 1.185 1563 T HN 0.178 nan 8.240 nan 0.000 0.486 1564 Y N 0.620 120.743 120.300 -0.295 0.000 2.337 1564 Y HA 0.221 4.849 4.550 0.131 0.000 0.293 1564 Y C -0.018 175.553 175.900 -0.549 0.000 1.123 1564 Y CA 0.002 57.790 58.100 -0.520 0.000 1.201 1564 Y CB -0.000 37.926 38.460 -0.889 0.000 1.011 1564 Y HN 0.406 nan 8.280 nan 0.000 0.545 1565 Y N -1.156 119.220 120.300 0.127 0.000 2.749 1565 Y HA 0.407 5.036 4.550 0.131 0.000 0.343 1565 Y C -2.166 173.680 175.900 -0.090 0.000 1.015 1565 Y CA -3.404 54.725 58.100 0.049 0.000 1.270 1565 Y CB 0.684 39.193 38.460 0.082 0.000 1.097 1565 Y HN -0.096 nan 8.280 nan 0.000 0.571 1566 P HA -0.044 nan 4.420 nan 0.000 0.230 1566 P C 0.092 177.034 177.300 -0.597 0.000 1.158 1566 P CA 1.628 64.476 63.100 -0.421 0.000 0.769 1566 P CB 0.086 31.409 31.700 -0.629 0.000 0.807 1567 Y N -2.942 117.437 120.300 0.133 0.000 2.527 1567 Y HA 0.362 4.991 4.550 0.132 0.000 0.247 1567 Y C 1.657 177.661 175.900 0.172 0.000 1.138 1567 Y CA -0.102 58.098 58.100 0.166 0.000 1.228 1567 Y CB 0.564 39.142 38.460 0.197 0.000 1.252 1567 Y HN -0.062 nan 8.280 nan 0.000 0.531 1568 G N 1.916 110.811 108.800 0.158 0.000 2.498 1568 G HA2 -0.348 3.690 3.960 0.131 0.000 0.245 1568 G HA3 -0.348 3.690 3.960 0.131 0.000 0.245 1568 G C 0.641 175.479 174.900 -0.105 0.000 1.204 1568 G CA 0.169 45.214 45.100 -0.092 0.000 0.933 1568 G HN 0.399 nan 8.290 nan 0.000 0.574 1569 D N -0.459 119.764 120.400 -0.296 0.000 2.354 1569 D HA -0.101 4.617 4.640 0.131 0.000 0.216 1569 D C 1.273 177.544 176.300 -0.050 0.000 0.970 1569 D CA 1.640 55.564 54.000 -0.127 0.000 0.905 1569 D CB -0.025 40.620 40.800 -0.258 0.000 0.903 1569 D HN 0.426 nan 8.370 nan 0.000 0.508 1570 Y N 1.078 121.435 120.300 0.095 0.000 2.507 1570 Y HA 0.123 4.751 4.550 0.130 0.000 0.254 1570 Y C 2.250 178.214 175.900 0.107 0.000 1.171 1570 Y CA -0.759 57.350 58.100 0.014 0.000 1.238 1570 Y CB 0.178 38.503 38.460 -0.225 0.000 1.148 1570 Y HN 0.035 nan 8.280 nan 0.000 0.525 1571 S N -2.221 113.679 115.700 0.333 0.000 2.507 1571 S HA -0.125 4.424 4.470 0.131 0.000 0.235 1571 S C 1.880 176.631 174.600 0.251 0.000 0.988 1571 S CA 1.178 59.581 58.200 0.340 0.000 0.944 1571 S CB -0.273 63.134 63.200 0.346 0.000 0.762 1571 S HN 0.237 nan 8.310 nan 0.000 0.526 1572 S N 1.982 117.812 115.700 0.217 0.000 2.325 1572 S HA 0.074 4.622 4.470 0.131 0.000 0.214 1572 S C 2.457 177.125 174.600 0.114 0.000 1.031 1572 S CA 1.202 59.496 58.200 0.155 0.000 0.972 1572 S CB -1.095 62.190 63.200 0.141 0.000 0.908 1572 S HN 0.826 nan 8.310 nan 0.000 0.453 1573 I N 0.396 121.026 120.570 0.100 0.000 2.567 1573 I HA -0.043 4.206 4.170 0.131 0.000 0.257 1573 I C 2.219 178.330 176.117 -0.010 0.000 1.184 1573 I CA 1.318 62.621 61.300 0.004 0.000 1.451 1573 I CB -1.750 36.187 38.000 -0.105 0.000 1.089 1573 I HN 0.522 nan 8.210 nan 0.000 0.441 1574 c N 0.893 119.527 118.600 0.057 0.000 2.697 1574 c HA 0.615 5.263 4.570 0.131 0.000 0.267 1574 c C 1.707 175.863 174.090 0.111 0.000 1.278 1574 c CA 0.263 56.622 56.329 0.050 0.000 1.708 1574 c CB -1.856 40.725 42.510 0.118 0.000 1.860 1574 c HN 0.880 nan 8.230 nan 0.000 0.589 1575 S N 0.000 115.764 115.700 0.106 0.000 2.498 1575 S HA 0.000 4.549 4.470 0.131 0.000 0.327 1575 S CA 0.000 58.259 58.200 0.098 0.000 1.107 1575 S CB 0.000 63.270 63.200 0.117 0.000 0.593 1575 S HN 0.000 nan 8.310 nan 0.000 0.517