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 3flo_1_H DATA FIRST_RESID 1273 DATA SEQUENCE DVERFKDTVT LELSCPSCDK RFPFGGIVSS NYYRVSYNGL QCKHCEQLFT DATA SEQUENCE PLQLTSQIEH SIRAHISLYY AGWLQCDDST CGIVTRQVSV FGKRCLNDGC DATA SEQUENCE TGVMRYKYSD KQLYNQLLYF DSLFDCEKNK KQELKPIYLP DDLDYPKEQL DATA SEQUENCE TESSIKALTE QNRELMETGR SVVQKYLNDC 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 1273 D HA 0.000 nan 4.640 nan 0.000 0.175 1273 D C 0.000 176.001 176.300 -0.499 0.000 2.045 1273 D CA 0.000 53.688 54.000 -0.519 0.000 0.868 1273 D CB 0.000 40.630 40.800 -0.283 0.000 0.688 1274 V N 1.532 121.317 119.914 -0.215 0.000 2.220 1274 V HA -0.212 3.908 4.120 0.000 0.000 0.246 1274 V C 2.035 178.062 176.094 -0.112 0.000 1.049 1274 V CA 2.363 64.599 62.300 -0.105 0.000 1.003 1274 V CB -0.425 31.363 31.823 -0.058 0.000 0.634 1274 V HN 0.252 nan 8.190 nan 0.000 0.444 1275 E N -0.489 119.640 120.200 -0.119 0.000 2.150 1275 E HA -0.224 4.126 4.350 0.000 0.000 0.193 1275 E C 2.418 178.950 176.600 -0.113 0.000 0.985 1275 E CA 0.893 57.241 56.400 -0.088 0.000 0.814 1275 E CB -0.199 29.459 29.700 -0.070 0.000 0.752 1275 E HN 0.397 nan 8.360 nan 0.000 0.466 1276 R N 0.095 120.452 120.500 -0.239 0.000 2.120 1276 R HA -0.123 4.217 4.340 0.000 0.000 0.234 1276 R C 0.979 177.214 176.300 -0.107 0.000 1.123 1276 R CA 1.151 57.087 56.100 -0.274 0.000 0.975 1276 R CB 0.065 30.046 30.300 -0.531 0.000 0.866 1276 R HN 0.121 nan 8.270 nan 0.000 0.446 1277 F N 0.395 120.317 119.950 -0.048 0.000 2.695 1277 F HA 0.207 4.734 4.527 0.000 0.000 0.303 1277 F C 1.703 177.413 175.800 -0.149 0.000 1.091 1277 F CA -0.306 57.631 58.000 -0.106 0.000 1.300 1277 F CB -0.184 38.780 39.000 -0.060 0.000 1.071 1277 F HN -0.012 nan 8.300 nan 0.000 0.578 1278 K N 0.839 121.270 120.400 0.052 0.000 2.089 1278 K HA -0.205 4.115 4.320 0.000 0.000 0.210 1278 K C 0.515 177.095 176.600 -0.035 0.000 1.048 1278 K CA 2.330 58.617 56.287 -0.001 0.000 0.926 1278 K CB -0.090 32.404 32.500 -0.010 0.000 0.714 1278 K HN 0.055 nan 8.250 nan 0.000 0.448 1279 D N 0.731 121.111 120.400 -0.035 0.000 2.395 1279 D HA 0.008 4.648 4.640 0.000 0.000 0.213 1279 D C 0.030 176.269 176.300 -0.101 0.000 1.110 1279 D CA 0.359 54.324 54.000 -0.059 0.000 0.835 1279 D CB 0.487 41.266 40.800 -0.035 0.000 0.965 1279 D HN 0.425 nan 8.370 nan 0.000 0.505 1280 T N -0.593 113.866 114.554 -0.159 0.000 2.802 1280 T HA 0.339 4.689 4.350 0.000 0.000 0.305 1280 T C 0.710 175.224 174.700 -0.310 0.000 1.053 1280 T CA -0.728 61.201 62.100 -0.285 0.000 1.058 1280 T CB 1.526 70.070 68.868 -0.540 0.000 0.988 1280 T HN -0.063 nan 8.240 nan 0.000 0.539 1281 V N -0.745 119.022 119.914 -0.245 0.000 2.850 1281 V HA 0.775 4.895 4.120 0.000 0.000 0.315 1281 V C 0.576 176.650 176.094 -0.033 0.000 1.064 1281 V CA -0.908 61.328 62.300 -0.106 0.000 0.979 1281 V CB 0.971 32.819 31.823 0.043 0.000 1.039 1281 V HN 1.239 nan 8.190 nan 0.000 0.452 1282 T N 1.215 115.809 114.554 0.066 0.000 2.856 1282 T HA 0.429 4.779 4.350 0.000 0.000 0.306 1282 T C -0.181 174.748 174.700 0.381 0.000 1.062 1282 T CA -0.350 61.885 62.100 0.224 0.000 1.083 1282 T CB 0.832 69.769 68.868 0.115 0.000 0.984 1282 T HN 1.051 nan 8.240 nan 0.000 0.542 1283 L N 1.488 122.963 121.223 0.420 0.000 2.278 1283 L HA 0.485 4.825 4.340 0.000 0.000 0.287 1283 L C -0.017 176.894 176.870 0.068 0.000 1.072 1283 L CA -0.212 54.736 54.840 0.181 0.000 0.819 1283 L CB 0.156 42.143 42.059 -0.120 0.000 1.176 1283 L HN 0.764 nan 8.230 nan 0.000 0.435 1284 E N 4.334 124.553 120.200 0.032 0.000 2.174 1284 E HA 0.544 4.894 4.350 0.000 0.000 0.282 1284 E C -1.234 175.267 176.600 -0.165 0.000 0.992 1284 E CA -0.138 56.227 56.400 -0.058 0.000 0.803 1284 E CB 0.895 30.588 29.700 -0.011 0.000 1.090 1284 E HN 0.648 nan 8.360 nan 0.000 0.396 1285 L N 2.139 123.134 121.223 -0.380 0.000 2.330 1285 L HA 0.573 4.913 4.340 0.000 0.000 0.271 1285 L C -0.143 176.455 176.870 -0.453 0.000 1.013 1285 L CA -0.993 53.603 54.840 -0.407 0.000 0.816 1285 L CB 2.031 43.777 42.059 -0.521 0.000 1.287 1285 L HN 0.396 nan 8.230 nan 0.000 0.435 1286 S N 0.631 116.215 115.700 -0.194 0.000 2.482 1286 S HA 0.316 4.786 4.470 0.000 0.000 0.303 1286 S C -0.675 173.908 174.600 -0.028 0.000 1.091 1286 S CA -0.640 57.494 58.200 -0.109 0.000 1.057 1286 S CB 1.409 64.549 63.200 -0.101 0.000 1.031 1286 S HN 0.721 nan 8.310 nan 0.000 0.485 1287 C N 7.563 126.911 119.300 0.080 0.000 2.566 1287 C HA 0.506 4.966 4.460 0.000 0.000 0.393 1287 C C -1.133 173.749 174.990 -0.181 0.000 1.309 1287 C CA -1.619 57.402 59.018 0.005 0.000 1.801 1287 C CB 0.023 27.907 27.740 0.241 0.000 2.493 1287 C HN 0.801 nan 8.230 nan 0.000 0.575 1288 P HA -0.095 nan 4.420 nan 0.000 0.218 1288 P C 1.547 178.760 177.300 -0.145 0.000 1.148 1288 P CA 1.547 64.484 63.100 -0.271 0.000 0.822 1288 P CB 0.137 31.626 31.700 -0.351 0.000 0.784 1289 S N -0.601 115.038 115.700 -0.103 0.000 2.336 1289 S HA -0.107 4.363 4.470 0.000 0.000 0.216 1289 S C 2.036 176.637 174.600 0.002 0.000 1.032 1289 S CA 1.556 59.736 58.200 -0.032 0.000 0.973 1289 S CB -1.134 62.070 63.200 0.007 0.000 0.888 1289 S HN 0.391 nan 8.310 nan 0.000 0.455 1290 C N 0.095 119.417 119.300 0.036 0.000 3.070 1290 C HA 0.418 4.878 4.460 0.000 0.000 0.280 1290 C C 0.071 175.066 174.990 0.008 0.000 1.264 1290 C CA -0.125 58.925 59.018 0.053 0.000 1.690 1290 C CB -0.509 27.317 27.740 0.144 0.000 2.049 1290 C HN 0.467 nan 8.230 nan 0.000 0.636 1291 D N -0.131 120.272 120.400 0.005 0.000 3.006 1291 D HA -0.154 4.486 4.640 0.000 0.000 0.205 1291 D C -0.025 176.282 176.300 0.011 0.000 1.075 1291 D CA 1.344 55.338 54.000 -0.009 0.000 1.000 1291 D CB -1.529 39.257 40.800 -0.023 0.000 1.097 1291 D HN 0.615 nan 8.370 nan 0.000 0.426 1292 K N 0.654 121.078 120.400 0.039 0.000 2.401 1292 K HA 0.262 4.582 4.320 0.000 0.000 0.278 1292 K C 0.578 177.293 176.600 0.192 0.000 1.018 1292 K CA 0.266 56.601 56.287 0.080 0.000 0.981 1292 K CB 0.688 33.204 32.500 0.027 0.000 0.933 1292 K HN 0.049 nan 8.250 nan 0.000 0.477 1293 R N 2.973 123.545 120.500 0.120 0.000 2.474 1293 R HA 0.500 4.840 4.340 0.000 0.000 0.295 1293 R C -0.820 175.533 176.300 0.089 0.000 0.980 1293 R CA -0.678 55.437 56.100 0.024 0.000 0.934 1293 R CB 0.768 31.050 30.300 -0.029 0.000 1.101 1293 R HN 0.546 nan 8.270 nan 0.000 0.469 1294 F N -0.364 119.577 119.950 -0.015 0.000 2.678 1294 F HA 0.537 5.064 4.527 0.000 0.000 0.308 1294 F C -2.978 172.842 175.800 0.033 0.000 1.118 1294 F CA -2.930 55.021 58.000 -0.082 0.000 0.959 1294 F CB 1.200 40.178 39.000 -0.037 0.000 1.305 1294 F HN 0.315 nan 8.300 nan 0.000 0.443 1295 P HA 0.208 nan 4.420 nan 0.000 0.279 1295 P C -1.322 176.194 177.300 0.359 0.000 1.239 1295 P CA 0.147 63.357 63.100 0.184 0.000 0.789 1295 P CB 1.340 33.099 31.700 0.097 0.000 0.933 1296 F N 2.703 122.660 119.950 0.012 0.000 2.388 1296 F HA 0.574 5.101 4.527 0.000 0.000 0.358 1296 F C 0.745 176.493 175.800 -0.086 0.000 1.122 1296 F CA -0.158 57.766 58.000 -0.128 0.000 1.056 1296 F CB 1.056 39.857 39.000 -0.332 0.000 1.155 1296 F HN 0.395 nan 8.300 nan 0.000 0.461 1297 G N 3.541 111.996 108.800 -0.575 0.000 3.805 1297 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 1297 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 1297 G C 0.495 174.985 174.900 -0.683 0.000 1.077 1297 G CA 0.091 44.913 45.100 -0.463 0.000 0.852 1297 G HN 1.356 nan 8.290 nan 0.000 0.531 1298 G N 0.488 108.403 108.800 -1.475 0.000 2.632 1298 G HA2 -0.227 3.734 3.960 0.000 0.000 0.224 1298 G HA3 -0.227 3.734 3.960 0.000 0.000 0.224 1298 G C 0.095 174.740 174.900 -0.424 0.000 1.341 1298 G CA -0.436 44.121 45.100 -0.905 0.000 0.880 1298 G HN 0.571 nan 8.290 nan 0.000 0.566 1299 I N 1.921 122.408 120.570 -0.138 0.000 2.366 1299 I HA 0.340 4.510 4.170 0.000 0.000 0.302 1299 I C 0.979 177.076 176.117 -0.033 0.000 1.194 1299 I CA -0.005 61.296 61.300 0.001 0.000 1.667 1299 I CB -1.061 36.962 38.000 0.038 0.000 1.501 1299 I HN 0.669 nan 8.210 nan 0.000 0.776 1300 V N 0.174 120.059 119.914 -0.048 0.000 3.167 1300 V HA 0.551 4.671 4.120 0.000 0.000 0.310 1300 V C 0.150 176.159 176.094 -0.143 0.000 1.207 1300 V CA -0.877 61.378 62.300 -0.075 0.000 1.059 1300 V CB 1.631 33.413 31.823 -0.070 0.000 1.079 1300 V HN 0.253 nan 8.190 nan 0.000 0.446 1301 S N 1.141 116.749 115.700 -0.153 0.000 2.585 1301 S HA 0.654 5.124 4.470 0.000 0.000 0.273 1301 S C 0.021 174.464 174.600 -0.262 0.000 1.339 1301 S CA 0.121 58.185 58.200 -0.227 0.000 1.028 1301 S CB 0.872 63.945 63.200 -0.211 0.000 0.906 1301 S HN 1.322 nan 8.310 nan 0.000 0.528 1302 S N 0.870 116.350 115.700 -0.367 0.000 2.542 1302 S HA 0.296 4.766 4.470 0.000 0.000 0.276 1302 S C -0.113 174.276 174.600 -0.351 0.000 1.148 1302 S CA -0.817 57.203 58.200 -0.301 0.000 0.886 1302 S CB 0.608 63.444 63.200 -0.606 0.000 1.109 1302 S HN 0.597 nan 8.310 nan 0.000 0.458 1303 N N 1.924 120.400 118.700 -0.373 0.000 2.550 1303 N HA 0.085 4.825 4.740 0.000 0.000 0.186 1303 N C 0.448 175.589 175.510 -0.615 0.000 1.110 1303 N CA 0.972 53.704 53.050 -0.530 0.000 0.912 1303 N CB -0.222 37.858 38.487 -0.678 0.000 0.968 1303 N HN 0.665 nan 8.380 nan 0.000 0.448 1304 Y N -1.209 118.965 120.300 -0.210 0.000 2.498 1304 Y HA 0.152 4.702 4.550 0.000 0.000 0.259 1304 Y C 0.305 175.948 175.900 -0.428 0.000 1.086 1304 Y CA -0.486 57.465 58.100 -0.249 0.000 1.287 1304 Y CB 0.282 38.635 38.460 -0.179 0.000 1.146 1304 Y HN -0.000 nan 8.280 nan 0.000 0.523 1305 Y N -1.312 118.802 120.300 -0.311 0.000 2.655 1305 Y HA 0.739 5.289 4.550 0.000 0.000 0.336 1305 Y C -1.090 174.743 175.900 -0.112 0.000 1.154 1305 Y CA -2.406 55.513 58.100 -0.302 0.000 1.055 1305 Y CB 1.345 39.541 38.460 -0.439 0.000 1.295 1305 Y HN -0.229 nan 8.280 nan 0.000 0.465 1306 R N 1.480 122.063 120.500 0.139 0.000 2.584 1306 R HA 0.694 5.034 4.340 0.000 0.000 0.276 1306 R C -2.392 174.042 176.300 0.224 0.000 1.046 1306 R CA -0.856 55.284 56.100 0.067 0.000 0.906 1306 R CB 2.399 32.700 30.300 0.002 0.000 1.215 1306 R HN 0.732 nan 8.270 nan 0.000 0.449 1307 V N 4.322 124.362 119.914 0.210 0.000 2.318 1307 V HA 0.247 4.367 4.120 0.000 0.000 0.271 1307 V C 0.458 176.610 176.094 0.097 0.000 1.030 1307 V CA -0.403 62.001 62.300 0.173 0.000 0.844 1307 V CB 0.620 32.570 31.823 0.212 0.000 1.015 1307 V HN 0.897 nan 8.190 nan 0.000 0.460 1308 S N 4.287 120.021 115.700 0.057 0.000 2.719 1308 S HA 0.385 4.855 4.470 0.000 0.000 0.285 1308 S C 0.971 175.585 174.600 0.023 0.000 1.137 1308 S CA -0.245 57.983 58.200 0.047 0.000 1.012 1308 S CB 0.579 63.776 63.200 -0.006 0.000 1.134 1308 S HN 0.755 nan 8.310 nan 0.000 0.544 1309 Y N 0.771 121.095 120.300 0.040 0.000 2.497 1309 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 1309 Y C 1.037 176.960 175.900 0.038 0.000 1.137 1309 Y CA 1.114 59.235 58.100 0.035 0.000 1.285 1309 Y CB -0.686 37.790 38.460 0.026 0.000 0.991 1309 Y HN 0.652 nan 8.280 nan 0.000 0.556 1310 N N 0.152 118.366 118.700 -0.810 0.000 2.235 1310 N HA 0.440 5.180 4.740 0.000 0.000 0.231 1310 N C 0.404 175.782 175.510 -0.221 0.000 1.177 1310 N CA 0.498 53.245 53.050 -0.505 0.000 0.874 1310 N CB 0.710 38.803 38.487 -0.657 0.000 1.097 1310 N HN 0.589 nan 8.380 nan 0.000 0.518 1311 G N 0.084 108.804 108.800 -0.134 0.000 2.331 1311 G HA2 0.072 4.032 3.960 0.000 0.000 0.402 1311 G HA3 0.072 4.032 3.960 0.000 0.000 0.402 1311 G C -1.802 173.094 174.900 -0.006 0.000 1.275 1311 G CA -0.800 44.276 45.100 -0.041 0.000 1.003 1311 G HN 0.282 nan 8.290 nan 0.000 0.500 1312 L N 0.770 121.989 121.223 -0.007 0.000 2.418 1312 L HA 0.650 4.990 4.340 0.000 0.000 0.274 1312 L C 0.462 177.350 176.870 0.031 0.000 1.135 1312 L CA 0.365 55.177 54.840 -0.046 0.000 0.870 1312 L CB 0.810 42.679 42.059 -0.317 0.000 1.154 1312 L HN 0.759 nan 8.230 nan 0.000 0.462 1313 Q N 4.662 124.515 119.800 0.088 0.000 2.353 1313 Q HA 0.356 4.696 4.340 0.000 0.000 0.268 1313 Q C -1.242 174.864 176.000 0.176 0.000 1.045 1313 Q CA -0.805 55.088 55.803 0.150 0.000 0.811 1313 Q CB 1.731 30.524 28.738 0.091 0.000 1.305 1313 Q HN 0.882 nan 8.270 nan 0.000 0.447 1314 C N 4.625 124.085 119.300 0.266 0.000 2.499 1314 C HA 0.296 4.756 4.460 0.000 0.000 0.386 1314 C C 1.093 176.166 174.990 0.138 0.000 1.293 1314 C CA -0.162 59.003 59.018 0.245 0.000 1.884 1314 C CB -0.248 27.730 27.740 0.397 0.000 2.509 1314 C HN 1.002 nan 8.230 nan 0.000 0.566 1315 K N 2.157 122.595 120.400 0.064 0.000 2.296 1315 K HA -0.079 4.241 4.320 0.000 0.000 0.200 1315 K C 1.996 178.631 176.600 0.058 0.000 1.048 1315 K CA 0.722 57.022 56.287 0.023 0.000 0.966 1315 K CB -0.243 32.219 32.500 -0.064 0.000 0.754 1315 K HN 0.860 nan 8.250 nan 0.000 0.466 1316 H N 0.288 119.385 119.070 0.044 0.000 2.357 1316 H HA -0.105 4.451 4.556 0.000 0.000 0.301 1316 H C 1.725 177.084 175.328 0.052 0.000 1.082 1316 H CA 1.859 57.941 56.048 0.055 0.000 1.342 1316 H CB 0.346 30.171 29.762 0.105 0.000 1.389 1316 H HN 0.381 nan 8.280 nan 0.000 0.511 1317 C N -0.455 118.936 119.300 0.152 0.000 3.491 1317 C HA 0.363 4.823 4.460 0.000 0.000 0.298 1317 C C 0.658 175.689 174.990 0.068 0.000 1.424 1317 C CA 0.040 59.112 59.018 0.089 0.000 1.772 1317 C CB 0.865 28.715 27.740 0.182 0.000 2.447 1317 C HN 0.513 nan 8.230 nan 0.000 0.670 1318 E N -0.296 119.952 120.200 0.080 0.000 3.673 1318 E HA -0.166 4.184 4.350 0.000 0.000 0.309 1318 E C -0.398 176.252 176.600 0.083 0.000 0.819 1318 E CA 1.242 57.682 56.400 0.067 0.000 1.111 1318 E CB -1.494 28.227 29.700 0.034 0.000 1.561 1318 E HN 0.740 nan 8.360 nan 0.000 0.450 1319 Q N 0.100 119.964 119.800 0.106 0.000 2.327 1319 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 1319 Q C 0.688 176.781 176.000 0.155 0.000 0.952 1319 Q CA -0.063 55.798 55.803 0.096 0.000 0.884 1319 Q CB 0.596 29.373 28.738 0.064 0.000 1.224 1319 Q HN 0.248 nan 8.270 nan 0.000 0.422 1320 L N 2.656 123.952 121.223 0.121 0.000 2.326 1320 L HA 0.302 4.642 4.340 0.000 0.000 0.278 1320 L C -0.105 176.898 176.870 0.222 0.000 1.092 1320 L CA -0.523 54.417 54.840 0.168 0.000 0.810 1320 L CB 0.366 42.468 42.059 0.070 0.000 1.153 1320 L HN 0.435 nan 8.230 nan 0.000 0.439 1321 F N 0.812 120.766 119.950 0.006 0.000 2.471 1321 F HA 0.147 4.674 4.527 0.000 0.000 0.353 1321 F C 1.172 176.951 175.800 -0.035 0.000 1.113 1321 F CA -0.671 57.319 58.000 -0.016 0.000 1.262 1321 F CB 0.887 39.866 39.000 -0.035 0.000 1.146 1321 F HN 0.427 nan 8.300 nan 0.000 0.578 1322 T N 0.774 115.381 114.554 0.089 0.000 2.874 1322 T HA 0.293 4.643 4.350 0.000 0.000 0.281 1322 T C -1.951 172.777 174.700 0.047 0.000 0.994 1322 T CA -1.754 60.370 62.100 0.041 0.000 1.015 1322 T CB 1.505 70.368 68.868 -0.008 0.000 1.028 1322 T HN 0.262 nan 8.240 nan 0.000 0.523 1323 P HA -0.083 nan 4.420 nan 0.000 0.215 1323 P C 1.688 178.967 177.300 -0.035 0.000 1.157 1323 P CA 0.448 63.535 63.100 -0.021 0.000 0.874 1323 P CB -0.059 31.622 31.700 -0.033 0.000 0.790 1324 L N -0.361 120.842 121.223 -0.033 0.000 2.083 1324 L HA -0.191 4.149 4.340 0.000 0.000 0.209 1324 L C 2.231 179.074 176.870 -0.045 0.000 1.083 1324 L CA 1.887 56.702 54.840 -0.043 0.000 0.752 1324 L CB -1.265 40.770 42.059 -0.040 0.000 0.899 1324 L HN -0.051 nan 8.230 nan 0.000 0.433 1325 Q N -1.308 118.467 119.800 -0.041 0.000 2.226 1325 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 1325 Q C 2.045 178.058 176.000 0.022 0.000 0.975 1325 Q CA 1.540 57.301 55.803 -0.069 0.000 0.866 1325 Q CB -0.201 28.433 28.738 -0.173 0.000 0.915 1325 Q HN 0.479 nan 8.270 nan 0.000 0.440 1326 L N 0.073 121.347 121.223 0.084 0.000 2.102 1326 L HA -0.089 4.251 4.340 0.000 0.000 0.202 1326 L C 2.383 179.194 176.870 -0.099 0.000 1.076 1326 L CA 2.230 57.094 54.840 0.039 0.000 0.761 1326 L CB -0.835 41.181 42.059 -0.072 0.000 0.921 1326 L HN 0.252 nan 8.230 nan 0.000 0.444 1327 T N -3.173 111.309 114.554 -0.121 0.000 2.951 1327 T HA -0.107 4.243 4.350 0.000 0.000 0.268 1327 T C 1.995 176.642 174.700 -0.089 0.000 1.073 1327 T CA 1.158 63.166 62.100 -0.153 0.000 1.134 1327 T CB -0.901 67.881 68.868 -0.144 0.000 0.884 1327 T HN 0.507 nan 8.240 nan 0.000 0.479 1328 S N 1.575 117.240 115.700 -0.058 0.000 2.402 1328 S HA -0.153 4.317 4.470 0.000 0.000 0.229 1328 S C 2.210 176.803 174.600 -0.011 0.000 1.021 1328 S CA 0.771 58.954 58.200 -0.028 0.000 0.974 1328 S CB -0.609 62.568 63.200 -0.038 0.000 0.800 1328 S HN 0.635 nan 8.310 nan 0.000 0.484 1329 Q N 0.695 120.470 119.800 -0.042 0.000 2.083 1329 Q HA 0.134 4.474 4.340 0.000 0.000 0.198 1329 Q C 2.248 178.224 176.000 -0.040 0.000 0.969 1329 Q CA 1.338 57.122 55.803 -0.032 0.000 0.838 1329 Q CB -0.401 28.302 28.738 -0.059 0.000 0.900 1329 Q HN 0.593 nan 8.270 nan 0.000 0.436 1330 I N 0.817 121.317 120.570 -0.117 0.000 2.118 1330 I HA -0.328 3.843 4.170 0.000 0.000 0.241 1330 I C 2.434 178.495 176.117 -0.093 0.000 1.070 1330 I CA 1.523 62.710 61.300 -0.188 0.000 1.327 1330 I CB -0.265 37.580 38.000 -0.259 0.000 1.034 1330 I HN 0.279 nan 8.210 nan 0.000 0.405 1331 E N 0.181 120.365 120.200 -0.027 0.000 2.077 1331 E HA -0.309 4.041 4.350 0.000 0.000 0.193 1331 E C 2.157 178.769 176.600 0.020 0.000 0.989 1331 E CA 1.406 57.822 56.400 0.028 0.000 0.800 1331 E CB -0.078 29.675 29.700 0.088 0.000 0.746 1331 E HN 0.520 nan 8.360 nan 0.000 0.452 1332 H N -0.444 118.609 119.070 -0.030 0.000 2.353 1332 H HA -0.069 4.488 4.556 0.000 0.000 0.300 1332 H C 2.160 177.497 175.328 0.015 0.000 1.090 1332 H CA 2.020 58.060 56.048 -0.012 0.000 1.327 1332 H CB -0.280 29.473 29.762 -0.016 0.000 1.383 1332 H HN 0.119 nan 8.280 nan 0.000 0.508 1333 S N -0.618 115.132 115.700 0.084 0.000 2.355 1333 S HA -0.106 4.364 4.470 0.000 0.000 0.222 1333 S C 2.256 176.991 174.600 0.224 0.000 1.031 1333 S CA 1.301 59.587 58.200 0.144 0.000 0.993 1333 S CB -0.418 62.865 63.200 0.139 0.000 0.859 1333 S HN 0.500 nan 8.310 nan 0.000 0.453 1334 I N 1.290 121.936 120.570 0.127 0.000 2.163 1334 I HA -0.194 3.976 4.170 0.000 0.000 0.243 1334 I C 2.789 178.855 176.117 -0.085 0.000 1.085 1334 I CA 1.247 62.579 61.300 0.053 0.000 1.347 1334 I CB -0.312 37.579 38.000 -0.181 0.000 1.044 1334 I HN 0.241 nan 8.210 nan 0.000 0.408 1335 R N 0.703 121.089 120.500 -0.191 0.000 2.148 1335 R HA -0.049 4.291 4.340 0.000 0.000 0.227 1335 R C 2.229 178.470 176.300 -0.097 0.000 1.103 1335 R CA 1.331 57.326 56.100 -0.175 0.000 0.983 1335 R CB -0.779 29.429 30.300 -0.154 0.000 0.874 1335 R HN 0.394 nan 8.270 nan 0.000 0.451 1336 A N 0.631 123.371 122.820 -0.133 0.000 1.930 1336 A HA -0.141 4.179 4.320 0.000 0.000 0.217 1336 A C 1.910 179.486 177.584 -0.013 0.000 1.175 1336 A CA 1.023 52.991 52.037 -0.115 0.000 0.627 1336 A CB -0.597 18.290 19.000 -0.188 0.000 0.815 1336 A HN 0.304 nan 8.150 nan 0.000 0.443 1337 H N -0.450 118.647 119.070 0.046 0.000 2.321 1337 H HA -0.041 4.515 4.556 0.000 0.000 0.300 1337 H C 2.105 177.459 175.328 0.043 0.000 1.087 1337 H CA 1.836 57.958 56.048 0.123 0.000 1.319 1337 H CB -0.133 29.690 29.762 0.102 0.000 1.379 1337 H HN 0.456 nan 8.280 nan 0.000 0.501 1338 I N -0.106 120.513 120.570 0.081 0.000 2.361 1338 I HA -0.235 3.935 4.170 0.000 0.000 0.251 1338 I C 2.759 179.005 176.117 0.216 0.000 1.133 1338 I CA 0.719 62.046 61.300 0.044 0.000 1.413 1338 I CB -0.130 37.889 38.000 0.033 0.000 1.073 1338 I HN 0.101 nan 8.210 nan 0.000 0.424 1339 S N 0.785 116.588 115.700 0.172 0.000 2.368 1339 S HA -0.155 4.315 4.470 0.000 0.000 0.224 1339 S C 1.967 176.691 174.600 0.206 0.000 1.029 1339 S CA 1.144 59.459 58.200 0.191 0.000 0.988 1339 S CB -0.253 63.005 63.200 0.097 0.000 0.838 1339 S HN 0.329 nan 8.310 nan 0.000 0.462 1340 L N 0.957 122.300 121.223 0.199 0.000 2.042 1340 L HA -0.065 4.275 4.340 0.000 0.000 0.210 1340 L C 1.994 179.055 176.870 0.318 0.000 1.076 1340 L CA 2.141 57.139 54.840 0.263 0.000 0.749 1340 L CB -1.202 41.014 42.059 0.261 0.000 0.893 1340 L HN 0.530 nan 8.230 nan 0.000 0.432 1341 Y N -0.748 119.603 120.300 0.084 0.000 2.114 1341 Y HA -0.338 4.213 4.550 0.000 0.000 0.282 1341 Y C 2.066 177.841 175.900 -0.208 0.000 1.165 1341 Y CA 2.137 60.128 58.100 -0.181 0.000 1.148 1341 Y CB -0.648 37.461 38.460 -0.585 0.000 0.972 1341 Y HN 0.286 nan 8.280 nan 0.000 0.504 1342 Y N 0.033 120.317 120.300 -0.028 0.000 2.632 1342 Y HA 0.089 4.639 4.550 0.000 0.000 0.301 1342 Y C 2.364 178.193 175.900 -0.118 0.000 1.172 1342 Y CA 0.359 58.373 58.100 -0.143 0.000 1.328 1342 Y CB -0.828 37.625 38.460 -0.012 0.000 1.016 1342 Y HN 0.304 nan 8.280 nan 0.000 0.529 1343 A N -0.137 122.722 122.820 0.065 0.000 2.015 1343 A HA 0.141 4.461 4.320 0.000 0.000 0.219 1343 A C 2.186 179.655 177.584 -0.191 0.000 1.163 1343 A CA 1.237 53.251 52.037 -0.039 0.000 0.646 1343 A CB -1.078 17.961 19.000 0.065 0.000 0.806 1343 A HN 0.612 nan 8.150 nan 0.000 0.448 1344 G N -2.672 106.067 108.800 -0.102 0.000 2.182 1344 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 1344 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 1344 G C -0.143 174.820 174.900 0.105 0.000 1.042 1344 G CA -0.007 45.083 45.100 -0.018 0.000 0.775 1344 G HN 0.470 nan 8.290 nan 0.000 0.501 1345 W N -1.011 120.368 121.300 0.132 0.000 2.193 1345 W HA 0.542 5.202 4.660 0.000 0.000 0.338 1345 W C 0.726 177.330 176.519 0.142 0.000 1.310 1345 W CA -0.326 57.086 57.345 0.111 0.000 1.243 1345 W CB 0.378 29.886 29.460 0.079 0.000 1.165 1345 W HN 0.186 nan 8.180 nan 0.000 0.566 1346 L N 2.216 123.630 121.223 0.318 0.000 2.354 1346 L HA 0.463 4.803 4.340 0.000 0.000 0.269 1346 L C -0.143 176.813 176.870 0.144 0.000 1.005 1346 L CA -0.921 54.003 54.840 0.140 0.000 0.819 1346 L CB 1.820 43.864 42.059 -0.025 0.000 1.311 1346 L HN 0.398 nan 8.230 nan 0.000 0.423 1347 Q N 0.606 120.455 119.800 0.083 0.000 2.397 1347 Q HA 0.483 4.824 4.340 0.000 0.000 0.275 1347 Q C -1.559 174.458 176.000 0.028 0.000 1.090 1347 Q CA -0.677 55.161 55.803 0.059 0.000 0.809 1347 Q CB 2.468 31.238 28.738 0.053 0.000 1.362 1347 Q HN 0.757 nan 8.270 nan 0.000 0.431 1348 C N 3.485 122.798 119.300 0.022 0.000 2.325 1348 C HA 0.207 4.667 4.460 0.000 0.000 0.347 1348 C C 1.308 176.303 174.990 0.008 0.000 1.263 1348 C CA -0.284 58.740 59.018 0.011 0.000 1.806 1348 C CB -0.192 27.554 27.740 0.010 0.000 2.405 1348 C HN 1.000 nan 8.230 nan 0.000 0.537 1349 D N 1.897 122.301 120.400 0.006 0.000 2.191 1349 D HA -0.151 4.489 4.640 0.000 0.000 0.190 1349 D C 0.649 176.950 176.300 0.002 0.000 1.007 1349 D CA 1.843 55.846 54.000 0.005 0.000 0.865 1349 D CB -0.175 40.626 40.800 0.002 0.000 0.929 1349 D HN 0.820 nan 8.370 nan 0.000 0.447 1350 D N -0.950 119.450 120.400 0.001 0.000 2.401 1350 D HA 0.012 4.652 4.640 0.000 0.000 0.254 1350 D C 1.000 177.300 176.300 -0.001 0.000 1.192 1350 D CA 0.178 54.178 54.000 -0.001 0.000 0.885 1350 D CB 0.900 41.698 40.800 -0.002 0.000 1.147 1350 D HN 0.019 nan 8.370 nan 0.000 0.478 1351 S N 1.605 117.304 115.700 -0.002 0.000 2.423 1351 S HA -0.178 4.292 4.470 0.000 0.000 0.231 1351 S C 1.637 176.235 174.600 -0.003 0.000 1.014 1351 S CA 1.150 59.349 58.200 -0.003 0.000 0.965 1351 S CB -0.605 62.593 63.200 -0.003 0.000 0.785 1351 S HN 0.613 nan 8.310 nan 0.000 0.495 1352 T N -2.329 112.223 114.554 -0.003 0.000 3.366 1352 T HA 0.343 4.693 4.350 0.000 0.000 0.249 1352 T C 0.844 175.543 174.700 -0.001 0.000 1.028 1352 T CA 0.117 62.216 62.100 -0.002 0.000 0.938 1352 T CB -0.436 68.430 68.868 -0.003 0.000 1.046 1352 T HN 0.577 nan 8.240 nan 0.000 0.587 1353 C N -0.760 118.540 119.300 -0.000 0.000 3.154 1353 C HA 0.645 5.105 4.460 0.000 0.000 0.284 1353 C C 2.339 177.331 174.990 0.004 0.000 2.328 1353 C CA 0.968 59.987 59.018 0.002 0.000 1.586 1353 C CB 0.106 27.847 27.740 0.003 0.000 1.551 1353 C HN 0.881 nan 8.230 nan 0.000 0.693 1354 G N 2.505 111.308 108.800 0.004 0.000 2.175 1354 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 1354 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 1354 G C 0.201 175.107 174.900 0.009 0.000 0.979 1354 G CA 0.694 45.796 45.100 0.004 0.000 0.663 1354 G HN 1.629 nan 8.290 nan 0.000 0.533 1355 I N -1.069 119.511 120.570 0.018 0.000 2.872 1355 I HA 0.528 4.698 4.170 0.000 0.000 0.291 1355 I C 0.724 176.871 176.117 0.051 0.000 1.216 1355 I CA -0.406 60.912 61.300 0.031 0.000 1.424 1355 I CB 1.173 39.195 38.000 0.037 0.000 1.351 1355 I HN 0.458 nan 8.210 nan 0.000 0.592 1356 V N 3.164 123.120 119.914 0.070 0.000 2.495 1356 V HA 0.830 4.950 4.120 0.000 0.000 0.298 1356 V C -0.333 175.924 176.094 0.272 0.000 1.031 1356 V CA 0.058 62.440 62.300 0.137 0.000 0.871 1356 V CB 1.403 33.247 31.823 0.035 0.000 0.988 1356 V HN 1.054 nan 8.190 nan 0.000 0.432 1357 T N 3.930 118.697 114.554 0.355 0.000 2.853 1357 T HA 0.520 4.870 4.350 0.000 0.000 0.311 1357 T C 0.263 175.054 174.700 0.151 0.000 1.307 1357 T CA -0.598 61.672 62.100 0.283 0.000 1.019 1357 T CB 2.165 71.105 68.868 0.119 0.000 1.264 1357 T HN 0.817 nan 8.240 nan 0.000 0.497 1358 R N 0.671 121.095 120.500 -0.126 0.000 2.362 1358 R HA 0.246 4.586 4.340 0.000 0.000 0.227 1358 R C 0.338 176.557 176.300 -0.135 0.000 0.905 1358 R CA -0.365 55.567 56.100 -0.279 0.000 1.067 1358 R CB 0.400 30.337 30.300 -0.605 0.000 1.078 1358 R HN 0.439 nan 8.270 nan 0.000 0.516 1359 Q N 1.254 121.012 119.800 -0.070 0.000 2.332 1359 Q HA 0.163 4.503 4.340 0.000 0.000 0.263 1359 Q C -0.527 175.450 176.000 -0.038 0.000 0.979 1359 Q CA 0.335 56.112 55.803 -0.044 0.000 0.885 1359 Q CB 1.910 30.637 28.738 -0.019 0.000 1.218 1359 Q HN -0.066 nan 8.270 nan 0.000 0.405 1360 V N 1.823 121.714 119.914 -0.038 0.000 2.483 1360 V HA 0.190 4.310 4.120 0.000 0.000 0.297 1360 V C 0.229 176.308 176.094 -0.025 0.000 1.027 1360 V CA -0.710 61.565 62.300 -0.042 0.000 0.855 1360 V CB 1.806 33.602 31.823 -0.045 0.000 0.995 1360 V HN 0.777 nan 8.190 nan 0.000 0.424 1361 S N 2.988 118.684 115.700 -0.008 0.000 2.572 1361 S HA 0.147 4.617 4.470 0.000 0.000 0.279 1361 S C 1.484 176.080 174.600 -0.007 0.000 1.341 1361 S CA 0.007 58.217 58.200 0.016 0.000 1.043 1361 S CB 1.476 64.717 63.200 0.067 0.000 0.887 1361 S HN 1.167 nan 8.310 nan 0.000 0.516 1362 V N 2.745 122.634 119.914 -0.042 0.000 2.660 1362 V HA 0.040 4.160 4.120 0.000 0.000 0.257 1362 V C 0.432 176.374 176.094 -0.254 0.000 1.088 1362 V CA 1.220 63.432 62.300 -0.147 0.000 1.106 1362 V CB -1.213 30.493 31.823 -0.196 0.000 0.686 1362 V HN 0.687 nan 8.190 nan 0.000 0.481 1363 F N 1.879 121.818 119.950 -0.019 0.000 2.309 1363 F HA 0.710 5.237 4.527 0.000 0.000 0.366 1363 F C 1.669 177.451 175.800 -0.031 0.000 1.104 1363 F CA -0.184 57.804 58.000 -0.020 0.000 1.179 1363 F CB 0.714 39.704 39.000 -0.017 0.000 1.437 1363 F HN 0.050 nan 8.300 nan 0.000 0.528 1364 G N 2.326 111.186 108.800 0.099 0.000 2.442 1364 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 1364 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 1364 G C 1.627 176.523 174.900 -0.006 0.000 1.141 1364 G CA 0.549 45.657 45.100 0.013 0.000 0.763 1364 G HN 0.460 nan 8.290 nan 0.000 0.554 1365 K N -0.260 120.156 120.400 0.028 0.000 2.432 1365 K HA 0.072 4.392 4.320 0.000 0.000 0.196 1365 K C 1.289 177.891 176.600 0.004 0.000 1.038 1365 K CA -0.299 55.988 56.287 -0.000 0.000 0.986 1365 K CB 0.171 32.677 32.500 0.011 0.000 0.782 1365 K HN 0.160 nan 8.250 nan 0.000 0.485 1366 R N 1.098 121.617 120.500 0.032 0.000 2.340 1366 R HA 0.088 4.428 4.340 0.000 0.000 0.300 1366 R C -0.686 175.621 176.300 0.012 0.000 1.069 1366 R CA -0.312 55.798 56.100 0.017 0.000 0.984 1366 R CB 0.749 31.069 30.300 0.033 0.000 1.003 1366 R HN 0.081 nan 8.270 nan 0.000 0.459 1367 C N 5.609 124.909 119.300 0.000 0.000 2.601 1367 C HA 0.218 4.678 4.460 0.000 0.000 0.409 1367 C C 1.599 176.595 174.990 0.009 0.000 1.293 1367 C CA -0.558 58.462 59.018 0.003 0.000 2.101 1367 C CB -0.476 27.264 27.740 -0.000 0.000 2.639 1367 C HN 0.987 nan 8.230 nan 0.000 0.592 1368 L N 3.795 125.025 121.223 0.013 0.000 2.599 1368 L HA 0.110 4.450 4.340 0.000 0.000 0.230 1368 L C 0.657 177.535 176.870 0.014 0.000 1.141 1368 L CA 0.220 55.069 54.840 0.016 0.000 0.877 1368 L CB -0.705 41.364 42.059 0.017 0.000 1.009 1368 L HN 0.695 nan 8.230 nan 0.000 0.447 1369 N N 0.950 119.656 118.700 0.011 0.000 2.452 1369 N HA -0.005 4.735 4.740 0.000 0.000 0.266 1369 N C -0.267 175.245 175.510 0.004 0.000 1.175 1369 N CA -0.028 53.027 53.050 0.009 0.000 0.945 1369 N CB 0.297 38.788 38.487 0.008 0.000 1.063 1369 N HN -0.030 nan 8.380 nan 0.000 0.472 1370 D N 2.002 122.405 120.400 0.005 0.000 2.819 1370 D HA 0.050 4.690 4.640 0.000 0.000 0.236 1370 D C 1.202 177.501 176.300 -0.002 0.000 1.181 1370 D CA 1.934 55.935 54.000 0.002 0.000 0.855 1370 D CB -0.123 40.679 40.800 0.002 0.000 1.146 1370 D HN 0.745 nan 8.370 nan 0.000 0.540 1371 G N 2.789 111.585 108.800 -0.006 0.000 2.162 1371 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 1371 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 1371 G C 0.658 175.551 174.900 -0.012 0.000 0.976 1371 G CA 0.109 45.203 45.100 -0.011 0.000 0.655 1371 G HN 0.823 nan 8.290 nan 0.000 0.533 1372 C N 1.906 121.201 119.300 -0.009 0.000 2.593 1372 C HA 0.665 5.125 4.460 0.000 0.000 0.409 1372 C C 2.109 177.091 174.990 -0.014 0.000 1.304 1372 C CA 0.919 59.931 59.018 -0.009 0.000 2.007 1372 C CB 0.230 27.968 27.740 -0.004 0.000 2.614 1372 C HN 0.889 nan 8.230 nan 0.000 0.585 1373 T N 2.614 117.159 114.554 -0.015 0.000 3.122 1373 T HA 0.280 4.630 4.350 0.000 0.000 0.250 1373 T C 0.829 175.519 174.700 -0.017 0.000 1.067 1373 T CA 0.339 62.427 62.100 -0.020 0.000 0.966 1373 T CB -0.204 68.652 68.868 -0.019 0.000 1.002 1373 T HN 0.981 nan 8.240 nan 0.000 0.542 1374 G N 0.953 109.746 108.800 -0.011 0.000 2.606 1374 G HA2 0.487 4.447 3.960 0.000 0.000 0.252 1374 G HA3 0.487 4.447 3.960 0.000 0.000 0.252 1374 G C -0.651 174.243 174.900 -0.010 0.000 1.206 1374 G CA -0.478 44.617 45.100 -0.008 0.000 0.861 1374 G HN 0.347 nan 8.290 nan 0.000 0.561 1375 V N 2.543 122.452 119.914 -0.008 0.000 2.427 1375 V HA 0.308 4.428 4.120 0.000 0.000 0.286 1375 V C 0.161 176.248 176.094 -0.012 0.000 1.034 1375 V CA -0.801 61.494 62.300 -0.009 0.000 0.893 1375 V CB 1.531 33.351 31.823 -0.005 0.000 0.982 1375 V HN 0.582 nan 8.190 nan 0.000 0.452 1376 M N 5.141 124.727 119.600 -0.024 0.000 2.216 1376 M HA 0.544 5.024 4.480 0.000 0.000 0.356 1376 M C -0.173 176.088 176.300 -0.065 0.000 1.205 1376 M CA 0.106 55.380 55.300 -0.042 0.000 1.122 1376 M CB 0.891 33.453 32.600 -0.062 0.000 1.571 1376 M HN 0.575 nan 8.290 nan 0.000 0.464 1377 R N 1.538 122.006 120.500 -0.053 0.000 2.621 1377 R HA 0.404 4.744 4.340 0.000 0.000 0.284 1377 R C -1.401 174.894 176.300 -0.008 0.000 0.998 1377 R CA -0.823 55.255 56.100 -0.036 0.000 0.895 1377 R CB 1.725 32.047 30.300 0.037 0.000 1.195 1377 R HN 0.384 nan 8.270 nan 0.000 0.450 1378 Y N 2.563 122.894 120.300 0.052 0.000 2.865 1378 Y HA -0.186 4.364 4.550 0.000 0.000 0.338 1378 Y C 1.751 177.713 175.900 0.104 0.000 1.269 1378 Y CA 0.612 58.749 58.100 0.061 0.000 1.585 1378 Y CB 0.278 38.749 38.460 0.018 0.000 1.224 1378 Y HN 0.596 nan 8.280 nan 0.000 0.554 1379 K N 2.645 123.233 120.400 0.313 0.000 2.148 1379 K HA -0.153 4.167 4.320 0.000 0.000 0.204 1379 K C -0.060 176.689 176.600 0.248 0.000 1.050 1379 K CA 0.923 57.344 56.287 0.223 0.000 0.942 1379 K CB 0.039 32.655 32.500 0.193 0.000 0.724 1379 K HN 0.553 nan 8.250 nan 0.000 0.446 1380 Y N 2.205 122.608 120.300 0.172 0.000 2.717 1380 Y HA 0.196 4.746 4.550 0.000 0.000 0.329 1380 Y C -0.598 175.419 175.900 0.196 0.000 1.017 1380 Y CA -1.944 56.258 58.100 0.170 0.000 1.275 1380 Y CB -0.130 38.449 38.460 0.198 0.000 1.109 1380 Y HN 0.046 nan 8.280 nan 0.000 0.511 1381 S N 1.330 117.283 115.700 0.423 0.000 2.584 1381 S HA 0.013 4.483 4.470 0.000 0.000 0.270 1381 S C 0.956 175.722 174.600 0.277 0.000 1.346 1381 S CA -0.143 58.236 58.200 0.298 0.000 1.018 1381 S CB 0.988 64.324 63.200 0.227 0.000 0.899 1381 S HN 0.618 nan 8.310 nan 0.000 0.542 1382 D N 0.417 120.950 120.400 0.221 0.000 2.269 1382 D HA -0.137 4.503 4.640 0.000 0.000 0.208 1382 D C 1.439 177.778 176.300 0.065 0.000 0.963 1382 D CA 0.910 54.971 54.000 0.101 0.000 0.864 1382 D CB -0.219 40.631 40.800 0.084 0.000 0.936 1382 D HN 0.676 nan 8.370 nan 0.000 0.505 1383 K N 0.162 120.636 120.400 0.122 0.000 2.057 1383 K HA -0.190 4.130 4.320 0.000 0.000 0.207 1383 K C 2.142 178.854 176.600 0.186 0.000 1.049 1383 K CA 1.200 57.583 56.287 0.160 0.000 0.931 1383 K CB 0.031 32.612 32.500 0.135 0.000 0.714 1383 K HN 0.127 nan 8.250 nan 0.000 0.440 1384 Q N 0.263 120.185 119.800 0.203 0.000 2.083 1384 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 1384 Q C 2.074 178.220 176.000 0.242 0.000 0.969 1384 Q CA 1.124 57.080 55.803 0.256 0.000 0.838 1384 Q CB -0.043 28.922 28.738 0.378 0.000 0.900 1384 Q HN 0.212 nan 8.270 nan 0.000 0.436 1385 L N -0.393 120.869 121.223 0.065 0.000 2.017 1385 L HA -0.202 4.138 4.340 0.000 0.000 0.208 1385 L C 2.130 178.937 176.870 -0.104 0.000 1.073 1385 L CA 1.762 56.461 54.840 -0.235 0.000 0.745 1385 L CB -0.659 40.963 42.059 -0.728 0.000 0.894 1385 L HN 0.239 nan 8.230 nan 0.000 0.432 1386 Y N 0.462 120.674 120.300 -0.147 0.000 2.181 1386 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 1386 Y C 2.417 178.316 175.900 -0.001 0.000 1.146 1386 Y CA 1.985 60.040 58.100 -0.076 0.000 1.164 1386 Y CB -0.463 37.971 38.460 -0.044 0.000 0.982 1386 Y HN 0.350 nan 8.280 nan 0.000 0.515 1387 N N 0.287 118.976 118.700 -0.019 0.000 2.166 1387 N HA -0.198 4.542 4.740 0.000 0.000 0.186 1387 N C 1.814 177.298 175.510 -0.043 0.000 1.019 1387 N CA 1.500 54.555 53.050 0.009 0.000 0.856 1387 N CB -0.480 38.082 38.487 0.126 0.000 0.993 1387 N HN 0.467 nan 8.380 nan 0.000 0.426 1388 Q N 0.994 120.709 119.800 -0.142 0.000 2.079 1388 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 1388 Q C 2.016 177.695 176.000 -0.535 0.000 0.974 1388 Q CA 1.054 56.630 55.803 -0.378 0.000 0.840 1388 Q CB -0.249 28.241 28.738 -0.415 0.000 0.898 1388 Q HN 0.357 nan 8.270 nan 0.000 0.430 1389 L N -0.446 120.570 121.223 -0.344 0.000 2.109 1389 L HA -0.102 4.238 4.340 0.000 0.000 0.207 1389 L C 2.230 179.018 176.870 -0.138 0.000 1.086 1389 L CA 0.706 55.424 54.840 -0.202 0.000 0.760 1389 L CB -0.361 41.655 42.059 -0.072 0.000 0.910 1389 L HN 0.264 nan 8.230 nan 0.000 0.437 1390 L N -1.407 119.696 121.223 -0.200 0.000 2.201 1390 L HA -0.232 4.108 4.340 0.000 0.000 0.212 1390 L C 2.560 179.326 176.870 -0.174 0.000 1.105 1390 L CA 0.973 55.745 54.840 -0.113 0.000 0.775 1390 L CB -0.451 41.557 42.059 -0.084 0.000 0.913 1390 L HN 0.247 nan 8.230 nan 0.000 0.440 1391 Y N -0.229 119.684 120.300 -0.645 0.000 2.184 1391 Y HA -0.241 4.310 4.550 0.000 0.000 0.290 1391 Y C 2.302 177.967 175.900 -0.391 0.000 1.129 1391 Y CA 1.252 58.650 58.100 -1.170 0.000 1.144 1391 Y CB -0.320 37.384 38.460 -1.261 0.000 0.995 1391 Y HN -0.041 nan 8.280 nan 0.000 0.513 1392 F N 1.169 120.838 119.950 -0.469 0.000 2.120 1392 F HA -0.210 4.317 4.527 0.000 0.000 0.300 1392 F C 2.386 178.094 175.800 -0.154 0.000 1.095 1392 F CA 1.704 59.514 58.000 -0.317 0.000 1.249 1392 F CB -1.414 37.545 39.000 -0.069 0.000 0.995 1392 F HN 0.250 nan 8.300 nan 0.000 0.480 1393 D N -0.121 120.336 120.400 0.094 0.000 2.117 1393 D HA -0.168 4.472 4.640 0.000 0.000 0.197 1393 D C 2.315 178.636 176.300 0.034 0.000 0.987 1393 D CA 1.671 55.737 54.000 0.111 0.000 0.829 1393 D CB -0.173 40.671 40.800 0.073 0.000 0.961 1393 D HN 0.209 nan 8.370 nan 0.000 0.460 1394 S N -0.373 115.270 115.700 -0.096 0.000 2.399 1394 S HA -0.155 4.315 4.470 0.000 0.000 0.231 1394 S C 2.236 176.715 174.600 -0.201 0.000 1.022 1394 S CA 0.811 58.953 58.200 -0.097 0.000 0.983 1394 S CB -0.805 62.350 63.200 -0.075 0.000 0.803 1394 S HN 0.402 nan 8.310 nan 0.000 0.480 1395 L N -0.852 120.129 121.223 -0.404 0.000 2.191 1395 L HA 0.056 4.396 4.340 0.000 0.000 0.212 1395 L C 1.354 177.835 176.870 -0.648 0.000 1.103 1395 L CA 1.209 55.674 54.840 -0.624 0.000 0.769 1395 L CB -0.444 41.082 42.059 -0.889 0.000 0.908 1395 L HN 0.339 nan 8.230 nan 0.000 0.438 1396 F N -1.763 118.183 119.950 -0.007 0.000 2.668 1396 F HA 0.169 4.696 4.527 0.000 0.000 0.301 1396 F C 0.645 176.453 175.800 0.014 0.000 1.106 1396 F CA -0.666 57.349 58.000 0.025 0.000 1.289 1396 F CB 0.201 39.204 39.000 0.005 0.000 1.006 1396 F HN -0.111 nan 8.300 nan 0.000 0.535 1397 D N 0.144 120.595 120.400 0.084 0.000 2.347 1397 D HA 0.123 4.763 4.640 0.000 0.000 0.235 1397 D C 1.050 177.379 176.300 0.049 0.000 1.149 1397 D CA -0.011 54.030 54.000 0.069 0.000 0.850 1397 D CB 1.197 42.026 40.800 0.048 0.000 1.061 1397 D HN 0.124 nan 8.370 nan 0.000 0.487 1398 C N 3.346 122.681 119.300 0.060 0.000 2.413 1398 C HA -0.111 4.349 4.460 0.000 0.000 0.277 1398 C C 2.438 177.449 174.990 0.035 0.000 1.228 1398 C CA 0.371 59.418 59.018 0.049 0.000 1.731 1398 C CB -0.546 27.224 27.740 0.051 0.000 2.042 1398 C HN 0.746 nan 8.230 nan 0.000 0.468 1399 E N 0.745 120.966 120.200 0.035 0.000 2.070 1399 E HA -0.244 4.106 4.350 0.000 0.000 0.197 1399 E C 2.168 178.784 176.600 0.026 0.000 1.004 1399 E CA 1.376 57.794 56.400 0.029 0.000 0.805 1399 E CB -0.089 29.629 29.700 0.030 0.000 0.744 1399 E HN 0.606 nan 8.360 nan 0.000 0.451 1400 K N 0.179 120.595 120.400 0.027 0.000 2.057 1400 K HA -0.079 4.241 4.320 0.000 0.000 0.206 1400 K C 2.047 178.653 176.600 0.009 0.000 1.050 1400 K CA 0.827 57.128 56.287 0.023 0.000 0.935 1400 K CB -0.128 32.391 32.500 0.031 0.000 0.715 1400 K HN 0.133 nan 8.250 nan 0.000 0.439 1401 N N 1.159 119.859 118.700 -0.001 0.000 2.069 1401 N HA -0.170 4.570 4.740 0.000 0.000 0.191 1401 N C 1.611 177.123 175.510 0.002 0.000 1.031 1401 N CA 1.313 54.356 53.050 -0.012 0.000 0.852 1401 N CB 0.039 38.520 38.487 -0.010 0.000 1.018 1401 N HN 0.231 nan 8.380 nan 0.000 0.423 1402 K N 1.120 121.528 120.400 0.013 0.000 2.062 1402 K HA -0.032 4.288 4.320 0.000 0.000 0.205 1402 K C 1.692 178.301 176.600 0.014 0.000 1.051 1402 K CA 0.884 57.181 56.287 0.016 0.000 0.941 1402 K CB -0.018 32.494 32.500 0.020 0.000 0.719 1402 K HN 0.132 nan 8.250 nan 0.000 0.440 1403 K N 0.979 121.388 120.400 0.016 0.000 2.555 1403 K HA -0.062 4.258 4.320 0.000 0.000 0.193 1403 K C -0.153 176.456 176.600 0.016 0.000 1.032 1403 K CA 0.368 56.664 56.287 0.016 0.000 1.004 1403 K CB 0.055 32.566 32.500 0.018 0.000 0.804 1403 K HN 0.168 nan 8.250 nan 0.000 0.496 1404 Q N -0.068 119.740 119.800 0.013 0.000 2.463 1404 Q HA -0.221 4.119 4.340 0.000 0.000 0.299 1404 Q C -0.439 175.574 176.000 0.021 0.000 1.353 1404 Q CA 0.597 56.407 55.803 0.012 0.000 0.828 1404 Q CB -1.578 27.168 28.738 0.014 0.000 1.157 1404 Q HN 0.431 nan 8.270 nan 0.000 0.436 1405 E N -0.035 120.180 120.200 0.025 0.000 2.476 1405 E HA 0.140 4.490 4.350 0.000 0.000 0.196 1405 E C 0.063 176.702 176.600 0.064 0.000 1.029 1405 E CA -0.155 56.269 56.400 0.040 0.000 0.896 1405 E CB 0.407 30.131 29.700 0.040 0.000 1.012 1405 E HN 0.388 nan 8.360 nan 0.000 0.475 1406 L N 1.559 122.808 121.223 0.044 0.000 2.436 1406 L HA 0.185 4.525 4.340 0.000 0.000 0.265 1406 L C 0.648 177.575 176.870 0.095 0.000 1.168 1406 L CA -0.399 54.475 54.840 0.058 0.000 0.815 1406 L CB 0.432 42.470 42.059 -0.035 0.000 1.109 1406 L HN -0.051 nan 8.230 nan 0.000 0.462 1407 K N 4.120 124.624 120.400 0.172 0.000 2.412 1407 K HA 0.179 4.499 4.320 0.000 0.000 0.284 1407 K C -2.185 174.473 176.600 0.097 0.000 1.046 1407 K CA -1.282 55.103 56.287 0.165 0.000 0.999 1407 K CB 0.592 33.239 32.500 0.246 0.000 0.941 1407 K HN 0.302 nan 8.250 nan 0.000 0.474 1408 P HA 0.079 nan 4.420 nan 0.000 0.279 1408 P C 0.585 177.882 177.300 -0.005 0.000 1.239 1408 P CA -0.139 62.987 63.100 0.043 0.000 0.789 1408 P CB 0.844 32.600 31.700 0.092 0.000 0.933 1409 I N 1.181 121.683 120.570 -0.113 0.000 2.353 1409 I HA -0.140 4.030 4.170 0.000 0.000 0.248 1409 I C 0.347 176.284 176.117 -0.300 0.000 1.119 1409 I CA 1.318 62.429 61.300 -0.315 0.000 1.417 1409 I CB -0.227 37.370 38.000 -0.671 0.000 1.078 1409 I HN 0.273 nan 8.210 nan 0.000 0.421 1410 Y N 1.056 121.451 120.300 0.158 0.000 2.328 1410 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 1410 Y C -0.145 175.940 175.900 0.309 0.000 0.958 1410 Y CA -0.932 57.305 58.100 0.229 0.000 1.167 1410 Y CB 0.845 39.452 38.460 0.244 0.000 1.151 1410 Y HN -0.144 nan 8.280 nan 0.000 0.470 1411 L N 5.323 126.723 121.223 0.296 0.000 2.399 1411 L HA 0.403 4.743 4.340 0.000 0.000 0.265 1411 L C -1.410 175.335 176.870 -0.208 0.000 1.089 1411 L CA -1.979 52.903 54.840 0.070 0.000 0.802 1411 L CB 1.160 43.230 42.059 0.019 0.000 1.180 1411 L HN 0.374 nan 8.230 nan 0.000 0.454 1412 P HA -0.138 nan 4.420 nan 0.000 0.226 1412 P C 0.150 177.209 177.300 -0.403 0.000 1.146 1412 P CA 0.954 63.422 63.100 -1.054 0.000 0.773 1412 P CB 0.011 31.282 31.700 -0.716 0.000 0.772 1413 D N -2.558 117.731 120.400 -0.186 0.000 2.431 1413 D HA 0.049 4.689 4.640 0.000 0.000 0.213 1413 D C -0.052 176.248 176.300 -0.001 0.000 1.130 1413 D CA -0.226 53.731 54.000 -0.071 0.000 0.834 1413 D CB -0.563 40.203 40.800 -0.055 0.000 0.985 1413 D HN -0.020 nan 8.370 nan 0.000 0.504 1414 D N 0.427 120.854 120.400 0.045 0.000 2.372 1414 D HA 0.109 4.749 4.640 0.000 0.000 0.243 1414 D C 1.397 177.748 176.300 0.086 0.000 1.121 1414 D CA -0.269 53.793 54.000 0.104 0.000 0.898 1414 D CB 1.175 42.102 40.800 0.212 0.000 1.202 1414 D HN -0.048 nan 8.370 nan 0.000 0.428 1415 L N 1.804 123.065 121.223 0.064 0.000 2.622 1415 L HA 0.004 4.345 4.340 0.000 0.000 0.233 1415 L C 0.670 177.544 176.870 0.006 0.000 1.156 1415 L CA 0.567 55.429 54.840 0.036 0.000 0.866 1415 L CB -0.058 42.020 42.059 0.032 0.000 0.980 1415 L HN 0.356 nan 8.230 nan 0.000 0.448 1416 D N -1.876 118.514 120.400 -0.016 0.000 2.398 1416 D HA 0.003 4.643 4.640 0.000 0.000 0.210 1416 D C 0.187 176.299 176.300 -0.314 0.000 1.094 1416 D CA -0.107 53.779 54.000 -0.189 0.000 0.839 1416 D CB 0.248 40.895 40.800 -0.254 0.000 0.963 1416 D HN 0.072 nan 8.370 nan 0.000 0.506 1417 Y N 2.666 122.847 120.300 -0.198 0.000 2.632 1417 Y HA 0.193 4.743 4.550 0.000 0.000 0.329 1417 Y C -2.140 173.679 175.900 -0.135 0.000 1.174 1417 Y CA -1.945 56.085 58.100 -0.117 0.000 1.469 1417 Y CB 0.512 38.966 38.460 -0.010 0.000 1.242 1417 Y HN -0.166 nan 8.280 nan 0.000 0.540 1418 P HA 0.041 nan 4.420 nan 0.000 0.271 1418 P C 0.177 177.233 177.300 -0.408 0.000 1.233 1418 P CA -0.090 62.723 63.100 -0.479 0.000 0.764 1418 P CB 0.815 32.245 31.700 -0.451 0.000 0.825 1419 K N 1.642 121.931 120.400 -0.185 0.000 2.280 1419 K HA -0.095 4.225 4.320 0.000 0.000 0.202 1419 K C 0.206 176.761 176.600 -0.074 0.000 1.047 1419 K CA 1.248 57.493 56.287 -0.070 0.000 0.942 1419 K CB 0.268 32.739 32.500 -0.049 0.000 0.739 1419 K HN 0.624 nan 8.250 nan 0.000 0.457 1420 E N 0.722 120.845 120.200 -0.128 0.000 2.210 1420 E HA 0.173 4.523 4.350 0.000 0.000 0.266 1420 E C -0.491 176.029 176.600 -0.134 0.000 0.883 1420 E CA -0.610 55.732 56.400 -0.098 0.000 0.761 1420 E CB 1.697 31.346 29.700 -0.084 0.000 1.156 1420 E HN -0.057 nan 8.360 nan 0.000 0.412 1421 Q N 1.473 121.221 119.800 -0.087 0.000 2.193 1421 Q HA 0.444 4.784 4.340 0.000 0.000 0.246 1421 Q C -0.268 175.698 176.000 -0.057 0.000 0.959 1421 Q CA -0.700 55.053 55.803 -0.083 0.000 0.904 1421 Q CB 1.496 30.216 28.738 -0.031 0.000 1.238 1421 Q HN 0.496 nan 8.270 nan 0.000 0.469 1422 L N 1.186 122.378 121.223 -0.052 0.000 2.350 1422 L HA 0.245 4.585 4.340 0.000 0.000 0.275 1422 L C 0.791 177.652 176.870 -0.016 0.000 1.099 1422 L CA -0.420 54.400 54.840 -0.034 0.000 0.808 1422 L CB 0.980 43.020 42.059 -0.033 0.000 1.149 1422 L HN 0.700 nan 8.230 nan 0.000 0.442 1423 T N -1.937 112.612 114.554 -0.009 0.000 2.898 1423 T HA 0.045 4.395 4.350 0.000 0.000 0.301 1423 T C 0.944 175.645 174.700 0.003 0.000 1.049 1423 T CA -0.530 61.569 62.100 -0.001 0.000 1.095 1423 T CB 1.277 70.145 68.868 -0.000 0.000 0.976 1423 T HN 0.764 nan 8.240 nan 0.000 0.539 1424 E N 1.122 121.326 120.200 0.006 0.000 2.049 1424 E HA -0.256 4.094 4.350 0.000 0.000 0.198 1424 E C 2.225 178.831 176.600 0.010 0.000 1.007 1424 E CA 1.982 58.387 56.400 0.008 0.000 0.809 1424 E CB -0.379 29.326 29.700 0.009 0.000 0.749 1424 E HN 0.867 nan 8.360 nan 0.000 0.450 1425 S N 0.110 115.815 115.700 0.009 0.000 2.399 1425 S HA -0.176 4.294 4.470 0.000 0.000 0.231 1425 S C 2.174 176.782 174.600 0.013 0.000 1.022 1425 S CA 1.497 59.703 58.200 0.010 0.000 0.983 1425 S CB -0.508 62.697 63.200 0.008 0.000 0.803 1425 S HN 0.376 nan 8.310 nan 0.000 0.480 1426 S N 2.304 118.011 115.700 0.012 0.000 2.406 1426 S HA 0.097 4.567 4.470 0.000 0.000 0.228 1426 S C 1.846 176.460 174.600 0.023 0.000 1.020 1426 S CA 0.879 59.089 58.200 0.017 0.000 0.965 1426 S CB -0.867 62.340 63.200 0.012 0.000 0.798 1426 S HN 0.553 nan 8.310 nan 0.000 0.488 1427 I N 1.646 122.227 120.570 0.018 0.000 2.226 1427 I HA -0.184 3.986 4.170 0.000 0.000 0.245 1427 I C 2.742 178.876 176.117 0.027 0.000 1.100 1427 I CA 1.493 62.806 61.300 0.021 0.000 1.374 1427 I CB -0.318 37.690 38.000 0.013 0.000 1.057 1427 I HN 0.264 nan 8.210 nan 0.000 0.413 1428 K N 1.445 121.859 120.400 0.024 0.000 2.020 1428 K HA -0.201 4.119 4.320 0.000 0.000 0.212 1428 K C 2.096 178.715 176.600 0.032 0.000 1.050 1428 K CA 1.910 58.212 56.287 0.026 0.000 0.929 1428 K CB -0.394 32.118 32.500 0.021 0.000 0.714 1428 K HN 0.299 nan 8.250 nan 0.000 0.443 1429 A N 0.584 123.423 122.820 0.032 0.000 1.845 1429 A HA -0.142 4.178 4.320 0.000 0.000 0.215 1429 A C 2.264 179.880 177.584 0.054 0.000 1.195 1429 A CA 1.839 53.900 52.037 0.040 0.000 0.616 1429 A CB -0.947 18.075 19.000 0.036 0.000 0.832 1429 A HN 0.325 nan 8.150 nan 0.000 0.443 1430 L N -0.681 120.577 121.223 0.058 0.000 2.079 1430 L HA -0.197 4.143 4.340 0.000 0.000 0.210 1430 L C 2.834 179.746 176.870 0.070 0.000 1.081 1430 L CA 1.788 56.671 54.840 0.072 0.000 0.752 1430 L CB -0.880 41.221 42.059 0.069 0.000 0.896 1430 L HN 0.395 nan 8.230 nan 0.000 0.433 1431 T N -0.935 113.654 114.554 0.058 0.000 2.652 1431 T HA -0.172 4.178 4.350 0.000 0.000 0.267 1431 T C 1.797 176.532 174.700 0.058 0.000 1.039 1431 T CA 1.325 63.460 62.100 0.059 0.000 1.153 1431 T CB -0.117 68.779 68.868 0.047 0.000 0.863 1431 T HN 0.293 nan 8.240 nan 0.000 0.428 1432 E N 1.301 121.532 120.200 0.051 0.000 2.150 1432 E HA -0.088 4.262 4.350 0.000 0.000 0.193 1432 E C 2.356 178.988 176.600 0.053 0.000 0.985 1432 E CA 0.901 57.330 56.400 0.047 0.000 0.814 1432 E CB -0.301 29.423 29.700 0.040 0.000 0.752 1432 E HN 0.614 nan 8.360 nan 0.000 0.466 1433 Q N 0.175 120.014 119.800 0.064 0.000 2.170 1433 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 1433 Q C 0.860 176.901 176.000 0.068 0.000 0.976 1433 Q CA 1.152 57.002 55.803 0.078 0.000 0.858 1433 Q CB -0.110 28.694 28.738 0.110 0.000 0.907 1433 Q HN 0.207 nan 8.270 nan 0.000 0.433 1434 N N -0.413 118.326 118.700 0.065 0.000 2.238 1434 N HA 0.096 4.836 4.740 0.000 0.000 0.222 1434 N C 0.807 176.354 175.510 0.061 0.000 1.133 1434 N CA -0.193 52.893 53.050 0.060 0.000 0.854 1434 N CB 0.359 38.889 38.487 0.072 0.000 1.041 1434 N HN 0.076 nan 8.380 nan 0.000 0.510 1435 R N 1.296 121.829 120.500 0.056 0.000 2.119 1435 R HA -0.213 4.127 4.340 0.000 0.000 0.246 1435 R C 1.733 178.058 176.300 0.043 0.000 1.146 1435 R CA 1.642 57.773 56.100 0.052 0.000 0.962 1435 R CB 0.016 30.342 30.300 0.043 0.000 0.863 1435 R HN 0.339 nan 8.270 nan 0.000 0.442 1436 E N -0.248 119.971 120.200 0.031 0.000 2.110 1436 E HA -0.208 4.142 4.350 0.000 0.000 0.193 1436 E C 1.897 178.501 176.600 0.007 0.000 0.988 1436 E CA 1.169 57.579 56.400 0.017 0.000 0.804 1436 E CB -0.032 29.675 29.700 0.013 0.000 0.745 1436 E HN 0.272 nan 8.360 nan 0.000 0.458 1437 L N 0.428 121.659 121.223 0.015 0.000 2.072 1437 L HA -0.151 4.189 4.340 0.000 0.000 0.205 1437 L C 2.109 178.983 176.870 0.006 0.000 1.079 1437 L CA 1.523 56.362 54.840 -0.001 0.000 0.752 1437 L CB -0.282 41.784 42.059 0.012 0.000 0.906 1437 L HN 0.170 nan 8.230 nan 0.000 0.436 1438 M N -0.773 118.873 119.600 0.076 0.000 2.067 1438 M HA -0.205 4.275 4.480 0.000 0.000 0.260 1438 M C 2.209 178.555 176.300 0.076 0.000 1.069 1438 M CA 1.686 57.082 55.300 0.160 0.000 1.117 1438 M CB -1.137 31.567 32.600 0.174 0.000 1.334 1438 M HN 0.312 nan 8.290 nan 0.000 0.407 1439 E N 0.040 120.265 120.200 0.041 0.000 2.160 1439 E HA -0.166 4.184 4.350 0.000 0.000 0.195 1439 E C 1.984 178.563 176.600 -0.035 0.000 0.991 1439 E CA 1.985 58.394 56.400 0.015 0.000 0.810 1439 E CB -0.087 29.622 29.700 0.015 0.000 0.742 1439 E HN 0.657 nan 8.360 nan 0.000 0.466 1440 T N -2.639 111.876 114.554 -0.066 0.000 2.851 1440 T HA -0.013 4.337 4.350 0.000 0.000 0.262 1440 T C 2.099 176.679 174.700 -0.200 0.000 1.043 1440 T CA 0.872 62.911 62.100 -0.103 0.000 1.140 1440 T CB -0.492 68.322 68.868 -0.089 0.000 0.872 1440 T HN 0.164 nan 8.240 nan 0.000 0.446 1441 G N 1.381 109.981 108.800 -0.334 0.000 2.440 1441 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 1441 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 1441 G C 1.788 176.323 174.900 -0.609 0.000 1.154 1441 G CA 0.799 45.454 45.100 -0.742 0.000 0.767 1441 G HN 0.582 nan 8.290 nan 0.000 0.552 1442 R N 0.780 121.108 120.500 -0.286 0.000 2.115 1442 R HA -0.065 4.275 4.340 0.000 0.000 0.226 1442 R C 2.910 179.183 176.300 -0.045 0.000 1.100 1442 R CA 1.676 57.745 56.100 -0.052 0.000 0.980 1442 R CB -0.254 30.092 30.300 0.077 0.000 0.875 1442 R HN 0.458 nan 8.270 nan 0.000 0.445 1443 S N -0.498 115.160 115.700 -0.069 0.000 2.400 1443 S HA -0.102 4.368 4.470 0.000 0.000 0.232 1443 S C 1.940 176.511 174.600 -0.049 0.000 1.025 1443 S CA 1.384 59.554 58.200 -0.049 0.000 0.993 1443 S CB -0.406 62.761 63.200 -0.054 0.000 0.808 1443 S HN 0.156 nan 8.310 nan 0.000 0.478 1444 V N 1.647 121.516 119.914 -0.075 0.000 2.427 1444 V HA -0.090 4.030 4.120 0.000 0.000 0.248 1444 V C 2.660 178.811 176.094 0.096 0.000 1.051 1444 V CA 1.444 63.734 62.300 -0.017 0.000 1.048 1444 V CB -0.689 31.097 31.823 -0.062 0.000 0.666 1444 V HN 0.478 nan 8.190 nan 0.000 0.456 1445 V N -0.492 119.461 119.914 0.064 0.000 2.343 1445 V HA -0.246 3.874 4.120 0.000 0.000 0.247 1445 V C 2.539 178.723 176.094 0.151 0.000 1.051 1445 V CA 1.652 64.049 62.300 0.162 0.000 1.036 1445 V CB -0.714 31.205 31.823 0.160 0.000 0.654 1445 V HN 0.503 nan 8.190 nan 0.000 0.451 1446 Q N 0.177 120.022 119.800 0.074 0.000 2.224 1446 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 1446 Q C 2.263 178.264 176.000 0.003 0.000 0.970 1446 Q CA 1.415 57.247 55.803 0.049 0.000 0.865 1446 Q CB -0.387 28.366 28.738 0.025 0.000 0.922 1446 Q HN 0.699 nan 8.270 nan 0.000 0.445 1447 K N 0.136 120.497 120.400 -0.064 0.000 2.074 1447 K HA -0.196 4.124 4.320 0.000 0.000 0.209 1447 K C 1.231 177.622 176.600 -0.347 0.000 1.048 1447 K CA 1.484 57.620 56.287 -0.252 0.000 0.926 1447 K CB -0.057 32.197 32.500 -0.410 0.000 0.713 1447 K HN 0.175 nan 8.250 nan 0.000 0.444 1448 Y N -0.137 120.180 120.300 0.027 0.000 2.500 1448 Y HA 0.123 4.673 4.550 0.000 0.000 0.270 1448 Y C 1.661 177.584 175.900 0.039 0.000 1.134 1448 Y CA 0.055 58.174 58.100 0.031 0.000 1.293 1448 Y CB 0.299 38.779 38.460 0.034 0.000 1.063 1448 Y HN -0.025 nan 8.280 nan 0.000 0.534 1449 L N -0.446 120.872 121.223 0.159 0.000 2.202 1449 L HA -0.106 4.234 4.340 0.000 0.000 0.205 1449 L C 1.634 178.575 176.870 0.119 0.000 1.083 1449 L CA 0.570 55.503 54.840 0.155 0.000 0.790 1449 L CB -0.197 41.949 42.059 0.144 0.000 0.942 1449 L HN 0.161 nan 8.230 nan 0.000 0.452 1450 N N 0.016 118.755 118.700 0.065 0.000 2.166 1450 N HA -0.237 4.503 4.740 0.000 0.000 0.186 1450 N C 1.392 176.916 175.510 0.024 0.000 1.019 1450 N CA 1.521 54.593 53.050 0.036 0.000 0.856 1450 N CB -0.409 38.082 38.487 0.007 0.000 0.993 1450 N HN 0.301 nan 8.380 nan 0.000 0.426 1451 D N -0.406 120.007 120.400 0.022 0.000 2.264 1451 D HA -0.056 4.584 4.640 0.000 0.000 0.208 1451 D C 0.645 176.969 176.300 0.041 0.000 0.966 1451 D CA 0.365 54.381 54.000 0.027 0.000 0.864 1451 D CB 0.190 41.009 40.800 0.032 0.000 0.933 1451 D HN 0.257 nan 8.370 nan 0.000 0.499 1452 C N 0.000 119.332 119.300 0.054 0.000 2.653 1452 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1452 C CA 0.000 59.034 59.018 0.026 0.000 1.963 1452 C CB 0.000 27.780 27.740 0.067 0.000 2.134 1452 C HN 0.000 nan 8.230 nan 0.000 0.568