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 1a4r_1_B DATA FIRST_RESID 201 DATA SEQUENCE MQTIKCVVVG DVAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRcVL 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.188 176.300 -0.187 0.000 1.140 201 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 201 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 202 Q N 2.086 121.661 119.800 -0.375 0.000 2.259 202 Q HA 0.632 4.973 4.340 0.000 0.000 0.246 202 Q C -0.471 175.393 176.000 -0.227 0.000 0.920 202 Q CA 0.373 55.922 55.803 -0.424 0.000 0.895 202 Q CB 1.820 29.982 28.738 -0.959 0.000 1.220 202 Q HN 0.803 nan 8.270 nan 0.000 0.439 203 T N -0.355 114.178 114.554 -0.036 0.000 2.906 203 T HA 0.779 5.129 4.350 0.000 0.000 0.295 203 T C -0.367 174.420 174.700 0.145 0.000 1.075 203 T CA -0.718 61.431 62.100 0.082 0.000 1.005 203 T CB 0.960 69.867 68.868 0.066 0.000 1.136 203 T HN 0.456 nan 8.240 nan 0.000 0.498 204 I N 1.487 122.156 120.570 0.166 0.000 2.478 204 I HA 0.428 4.598 4.170 0.000 0.000 0.287 204 I C -0.364 175.832 176.117 0.133 0.000 1.042 204 I CA -0.839 60.546 61.300 0.142 0.000 1.067 204 I CB 2.212 40.303 38.000 0.152 0.000 1.233 204 I HN 0.632 nan 8.210 nan 0.000 0.431 205 K N 5.861 126.304 120.400 0.073 0.000 2.234 205 K HA 0.492 4.813 4.320 0.000 0.000 0.277 205 K C -1.235 175.348 176.600 -0.028 0.000 1.038 205 K CA -0.359 55.956 56.287 0.046 0.000 0.888 205 K CB 1.393 33.819 32.500 -0.124 0.000 1.091 205 K HN 0.703 nan 8.250 nan 0.000 0.467 206 C N 5.780 125.131 119.300 0.085 0.000 2.316 206 C HA 0.491 4.952 4.460 0.000 0.000 0.324 206 C C -0.715 174.293 174.990 0.030 0.000 1.226 206 C CA -0.551 58.471 59.018 0.006 0.000 1.450 206 C CB 0.043 27.847 27.740 0.106 0.000 2.123 206 C HN 0.599 nan 8.230 nan 0.000 0.454 207 V N 6.855 126.604 119.914 -0.275 0.000 2.481 207 V HA 0.452 4.572 4.120 0.000 0.000 0.286 207 V C 0.045 176.110 176.094 -0.050 0.000 1.042 207 V CA -0.284 61.912 62.300 -0.173 0.000 0.928 207 V CB 1.733 33.289 31.823 -0.445 0.000 0.986 207 V HN 0.693 nan 8.190 nan 0.000 0.462 208 V N 6.145 126.104 119.914 0.076 0.000 2.370 208 V HA 0.562 4.682 4.120 0.000 0.000 0.283 208 V C -0.089 175.991 176.094 -0.025 0.000 1.023 208 V CA -0.376 61.945 62.300 0.035 0.000 0.857 208 V CB 1.647 33.497 31.823 0.045 0.000 0.985 208 V HN 0.751 nan 8.190 nan 0.000 0.443 209 V N 2.237 122.074 119.914 -0.127 0.000 3.001 209 V HA 1.163 5.283 4.120 0.000 0.000 0.314 209 V C 0.022 175.672 176.094 -0.740 0.000 1.099 209 V CA -0.121 61.923 62.300 -0.426 0.000 0.989 209 V CB 1.683 33.266 31.823 -0.399 0.000 1.040 209 V HN 1.328 nan 8.190 nan 0.000 0.434 210 G N 0.851 108.836 108.800 -1.359 0.000 2.339 210 G HA2 0.351 4.311 3.960 0.000 0.000 0.302 210 G HA3 0.351 4.311 3.960 0.000 0.000 0.302 210 G C -1.746 172.848 174.900 -0.512 0.000 1.425 210 G CA -0.747 43.663 45.100 -1.151 0.000 0.899 210 G HN 0.896 nan 8.290 nan 0.000 0.619 211 D N -0.382 120.117 120.400 0.164 0.000 2.419 211 D HA 0.320 4.960 4.640 0.000 0.000 0.236 211 D C 1.205 177.607 176.300 0.170 0.000 1.165 211 D CA 0.158 54.392 54.000 0.391 0.000 0.882 211 D CB 1.254 42.277 40.800 0.372 0.000 1.201 211 D HN 0.346 nan 8.370 nan 0.000 0.443 212 V N 1.474 121.492 119.914 0.174 0.000 2.763 212 V HA 0.312 4.432 4.120 0.000 0.000 0.306 212 V C 1.281 177.429 176.094 0.090 0.000 1.059 212 V CA 0.636 62.994 62.300 0.097 0.000 1.138 212 V CB 0.528 32.409 31.823 0.096 0.000 0.940 212 V HN 0.856 nan 8.190 nan 0.000 0.489 213 A N 2.463 125.320 122.820 0.062 0.000 3.384 213 A HA -0.160 4.160 4.320 0.000 0.000 0.260 213 A C 1.257 178.881 177.584 0.066 0.000 1.168 213 A CA 1.259 53.334 52.037 0.064 0.000 1.253 213 A CB -2.333 16.711 19.000 0.073 0.000 1.122 213 A HN 2.000 nan 8.150 nan 0.000 0.934 214 V N -2.776 117.176 119.914 0.063 0.000 3.141 214 V HA 0.456 4.576 4.120 0.000 0.000 0.265 214 V C 1.852 177.963 176.094 0.029 0.000 1.126 214 V CA 1.611 63.944 62.300 0.056 0.000 1.141 214 V CB -0.523 31.335 31.823 0.059 0.000 0.743 214 V HN 2.551 nan 8.190 nan 0.000 0.492 215 G N 0.218 109.037 108.800 0.032 0.000 2.167 215 G HA2 -0.202 3.758 3.960 0.000 0.000 0.194 215 G HA3 -0.202 3.758 3.960 0.000 0.000 0.194 215 G C 0.472 175.384 174.900 0.019 0.000 1.027 215 G CA 0.334 45.459 45.100 0.042 0.000 0.717 215 G HN 0.483 nan 8.290 nan 0.000 0.501 216 K N -0.483 119.917 120.400 -0.000 0.000 1.985 216 K HA -0.080 4.240 4.320 0.000 0.000 0.210 216 K C 2.602 179.210 176.600 0.012 0.000 1.047 216 K CA 1.943 58.225 56.287 -0.007 0.000 0.932 216 K CB -0.348 32.136 32.500 -0.026 0.000 0.716 216 K HN 0.348 nan 8.250 nan 0.000 0.439 217 T N 1.285 115.850 114.554 0.017 0.000 2.708 217 T HA -0.174 4.176 4.350 0.000 0.000 0.266 217 T C 2.258 176.930 174.700 -0.046 0.000 1.037 217 T CA 1.299 63.411 62.100 0.020 0.000 1.146 217 T CB -0.538 68.345 68.868 0.025 0.000 0.865 217 T HN 0.279 nan 8.240 nan 0.000 0.435 218 C N 1.465 120.721 119.300 -0.073 0.000 2.413 218 C HA -0.036 4.424 4.460 0.000 0.000 0.276 218 C C 2.738 177.709 174.990 -0.032 0.000 1.248 218 C CA 0.830 59.756 59.018 -0.152 0.000 1.742 218 C CB -1.481 26.194 27.740 -0.108 0.000 2.017 218 C HN 0.693 nan 8.230 nan 0.000 0.481 219 L N -0.124 121.126 121.223 0.045 0.000 2.141 219 L HA -0.036 4.304 4.340 0.000 0.000 0.209 219 L C 2.139 179.054 176.870 0.074 0.000 1.094 219 L CA 1.851 56.749 54.840 0.097 0.000 0.763 219 L CB -0.660 41.451 42.059 0.087 0.000 0.908 219 L HN 0.281 nan 8.230 nan 0.000 0.437 220 L N -0.567 120.632 121.223 -0.040 0.000 2.044 220 L HA -0.119 4.221 4.340 0.000 0.000 0.205 220 L C 2.579 179.249 176.870 -0.334 0.000 1.075 220 L CA 1.397 56.087 54.840 -0.250 0.000 0.747 220 L CB -0.347 41.423 42.059 -0.482 0.000 0.903 220 L HN 0.259 nan 8.230 nan 0.000 0.435 221 I N -1.024 119.410 120.570 -0.227 0.000 2.142 221 I HA -0.340 3.830 4.170 0.000 0.000 0.240 221 I C 2.812 178.867 176.117 -0.103 0.000 1.078 221 I CA 1.356 62.570 61.300 -0.143 0.000 1.343 221 I CB -0.237 37.696 38.000 -0.112 0.000 1.046 221 I HN 0.164 nan 8.210 nan 0.000 0.405 222 S N -0.488 115.182 115.700 -0.049 0.000 2.387 222 S HA -0.279 4.191 4.470 0.000 0.000 0.230 222 S C 2.058 176.673 174.600 0.025 0.000 1.035 222 S CA 1.654 59.875 58.200 0.036 0.000 1.014 222 S CB -0.375 62.922 63.200 0.162 0.000 0.836 222 S HN 0.495 nan 8.310 nan 0.000 0.466 223 Y N 2.206 122.415 120.300 -0.150 0.000 2.184 223 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 223 Y C 2.736 178.472 175.900 -0.274 0.000 1.129 223 Y CA 2.141 60.093 58.100 -0.247 0.000 1.144 223 Y CB -1.063 37.090 38.460 -0.511 0.000 0.995 223 Y HN 0.426 nan 8.280 nan 0.000 0.513 224 T N -3.338 110.983 114.554 -0.388 0.000 2.904 224 T HA -0.124 4.227 4.350 0.000 0.000 0.267 224 T C 1.687 176.237 174.700 -0.251 0.000 1.059 224 T CA 1.593 63.457 62.100 -0.393 0.000 1.137 224 T CB -0.983 67.741 68.868 -0.240 0.000 0.879 224 T HN 0.486 nan 8.240 nan 0.000 0.467 225 T N -1.122 113.332 114.554 -0.166 0.000 3.023 225 T HA 0.192 4.542 4.350 0.000 0.000 0.253 225 T C 0.890 175.536 174.700 -0.091 0.000 1.038 225 T CA 0.079 62.116 62.100 -0.106 0.000 0.962 225 T CB -0.384 68.446 68.868 -0.062 0.000 1.018 225 T HN 0.365 nan 8.240 nan 0.000 0.521 226 N N 0.616 119.255 118.700 -0.101 0.000 2.753 226 N HA -0.144 4.596 4.740 0.000 0.000 0.251 226 N C -0.423 175.083 175.510 -0.007 0.000 1.097 226 N CA 1.082 54.097 53.050 -0.058 0.000 0.786 226 N CB -1.003 37.441 38.487 -0.072 0.000 1.137 226 N HN 0.612 nan 8.380 nan 0.000 0.566 227 K N -0.059 120.344 120.400 0.005 0.000 2.535 227 K HA 0.308 4.628 4.320 0.000 0.000 0.250 227 K C -1.065 175.576 176.600 0.069 0.000 0.948 227 K CA -0.586 55.727 56.287 0.044 0.000 0.796 227 K CB 1.264 33.775 32.500 0.018 0.000 1.216 227 K HN -0.009 nan 8.250 nan 0.000 0.432 228 F N 5.567 125.508 119.950 -0.016 0.000 2.504 228 F HA 0.271 4.798 4.527 0.000 0.000 0.369 228 F C -1.786 174.005 175.800 -0.015 0.000 1.082 228 F CA -1.782 56.210 58.000 -0.014 0.000 1.216 228 F CB 0.802 39.797 39.000 -0.009 0.000 1.108 228 F HN 0.398 nan 8.300 nan 0.000 0.554 229 P HA 0.022 nan 4.420 nan 0.000 0.252 229 P C 0.162 177.237 177.300 -0.374 0.000 1.635 229 P CA 0.538 63.353 63.100 -0.474 0.000 1.206 229 P CB 0.322 31.717 31.700 -0.508 0.000 1.911 230 S N 0.910 116.591 115.700 -0.031 0.000 2.436 230 S HA -0.061 4.410 4.470 0.000 0.000 0.228 230 S C 1.183 175.818 174.600 0.059 0.000 1.014 230 S CA 0.598 58.880 58.200 0.137 0.000 0.950 230 S CB 0.094 63.412 63.200 0.196 0.000 0.784 230 S HN 0.438 nan 8.310 nan 0.000 0.504 231 E N 0.348 120.562 120.200 0.023 0.000 3.994 231 E HA 0.010 4.360 4.350 0.000 0.000 0.569 231 E C 0.023 176.653 176.600 0.051 0.000 0.320 231 E CA -0.491 55.940 56.400 0.050 0.000 3.540 231 E CB -0.354 29.384 29.700 0.063 0.000 2.366 231 E HN 0.415 nan 8.360 nan 0.000 0.353 232 Y N 1.969 122.260 120.300 -0.014 0.000 2.624 232 Y HA 0.218 4.769 4.550 0.000 0.000 0.354 232 Y C -0.755 175.124 175.900 -0.035 0.000 1.051 232 Y CA -0.594 57.496 58.100 -0.016 0.000 1.377 232 Y CB 0.029 38.482 38.460 -0.011 0.000 1.168 232 Y HN -0.044 nan 8.280 nan 0.000 0.525 233 V N 9.574 129.178 119.914 -0.518 0.000 2.446 233 V HA 0.131 4.251 4.120 0.000 0.000 0.276 233 V C -1.908 173.663 176.094 -0.872 0.000 1.030 233 V CA -1.716 60.252 62.300 -0.554 0.000 1.033 233 V CB 0.162 31.793 31.823 -0.319 0.000 0.993 233 V HN 0.729 nan 8.190 nan 0.000 0.477 234 P HA 0.023 nan 4.420 nan 0.000 0.252 234 P C 0.733 177.891 177.300 -0.237 0.000 1.183 234 P CA 0.331 63.088 63.100 -0.571 0.000 0.973 234 P CB -0.266 31.300 31.700 -0.222 0.000 0.990 235 T N 0.043 114.518 114.554 -0.131 0.000 3.609 235 T HA 0.199 4.550 4.350 0.000 0.000 0.245 235 T C 0.378 175.123 174.700 0.076 0.000 0.980 235 T CA -0.185 61.919 62.100 0.006 0.000 0.940 235 T CB -0.586 68.322 68.868 0.066 0.000 1.105 235 T HN 0.084 nan 8.240 nan 0.000 0.627 236 V N 2.548 122.504 119.914 0.069 0.000 2.559 236 V HA 0.365 4.485 4.120 0.000 0.000 0.289 236 V C -0.038 176.096 176.094 0.065 0.000 1.036 236 V CA -1.820 60.542 62.300 0.103 0.000 0.887 236 V CB 0.490 32.347 31.823 0.057 0.000 1.022 236 V HN 0.575 nan 8.190 nan 0.000 0.442 237 F N 2.379 122.312 119.950 -0.029 0.000 2.640 237 F HA 0.548 5.075 4.527 0.000 0.000 0.329 237 F C 0.180 175.945 175.800 -0.058 0.000 1.224 237 F CA 0.553 58.542 58.000 -0.018 0.000 1.373 237 F CB 0.130 39.121 39.000 -0.016 0.000 1.129 237 F HN 0.584 nan 8.300 nan 0.000 0.610 238 D N -0.713 119.563 120.400 -0.207 0.000 3.076 238 D HA 0.326 4.967 4.640 0.000 0.000 0.301 238 D C -1.961 174.085 176.300 -0.424 0.000 1.260 238 D CA -0.727 52.953 54.000 -0.533 0.000 1.027 238 D CB 1.126 41.509 40.800 -0.696 0.000 1.370 238 D HN 0.728 nan 8.370 nan 0.000 0.602 239 N N -0.021 118.261 118.700 -0.697 0.000 2.500 239 N HA 0.269 5.009 4.740 0.000 0.000 0.291 239 N C -2.016 173.109 175.510 -0.642 0.000 1.092 239 N CA -0.352 52.349 53.050 -0.583 0.000 0.890 239 N CB 0.505 38.700 38.487 -0.487 0.000 1.466 239 N HN 0.314 nan 8.380 nan 0.000 0.507 240 Y N 0.844 120.961 120.300 -0.304 0.000 2.587 240 Y HA 0.895 5.445 4.550 0.000 0.000 0.337 240 Y C 0.262 176.050 175.900 -0.186 0.000 1.065 240 Y CA -1.473 56.506 58.100 -0.201 0.000 1.126 240 Y CB 1.312 39.693 38.460 -0.132 0.000 1.279 240 Y HN 0.577 nan 8.280 nan 0.000 0.489 241 A N 0.609 123.459 122.820 0.051 0.000 2.435 241 A HA 0.890 5.210 4.320 0.000 0.000 0.304 241 A C -1.731 175.862 177.584 0.015 0.000 1.064 241 A CA -0.767 51.284 52.037 0.023 0.000 0.727 241 A CB 1.508 20.506 19.000 -0.003 0.000 1.284 241 A HN 0.538 nan 8.150 nan 0.000 0.415 242 V N 0.685 120.613 119.914 0.023 0.000 2.888 242 V HA 0.558 4.679 4.120 0.000 0.000 0.309 242 V C -0.197 175.913 176.094 0.027 0.000 1.114 242 V CA -0.447 61.847 62.300 -0.010 0.000 0.940 242 V CB 2.511 34.312 31.823 -0.036 0.000 1.021 242 V HN 0.962 nan 8.190 nan 0.000 0.426 243 T N 3.565 118.126 114.554 0.012 0.000 2.799 243 T HA 0.647 4.998 4.350 0.000 0.000 0.286 243 T C -0.570 174.160 174.700 0.049 0.000 0.973 243 T CA -0.217 61.909 62.100 0.042 0.000 1.035 243 T CB 1.251 70.134 68.868 0.026 0.000 0.932 243 T HN 0.388 nan 8.240 nan 0.000 0.469 244 V N 5.139 125.110 119.914 0.096 0.000 2.588 244 V HA 0.455 4.575 4.120 0.000 0.000 0.304 244 V C -0.396 175.757 176.094 0.099 0.000 1.042 244 V CA -1.029 61.319 62.300 0.080 0.000 0.877 244 V CB 1.982 33.850 31.823 0.077 0.000 0.996 244 V HN 0.773 nan 8.190 nan 0.000 0.425 245 M N 5.819 125.453 119.600 0.056 0.000 2.108 245 M HA 0.552 5.032 4.480 0.000 0.000 0.354 245 M C -0.661 175.639 176.300 0.000 0.000 1.229 245 M CA -0.073 55.264 55.300 0.062 0.000 1.081 245 M CB 0.553 33.178 32.600 0.042 0.000 1.606 245 M HN 0.413 nan 8.290 nan 0.000 0.467 246 I N 1.455 122.013 120.570 -0.021 0.000 2.439 246 I HA 0.398 4.568 4.170 0.000 0.000 0.285 246 I C 0.915 177.015 176.117 -0.027 0.000 1.021 246 I CA -0.651 60.565 61.300 -0.140 0.000 1.091 246 I CB 1.980 39.678 38.000 -0.503 0.000 1.242 246 I HN 0.939 nan 8.210 nan 0.000 0.439 247 G N 4.224 113.015 108.800 -0.016 0.000 2.305 247 G HA2 -0.150 3.810 3.960 0.000 0.000 0.287 247 G HA3 -0.150 3.810 3.960 0.000 0.000 0.287 247 G C 1.006 175.935 174.900 0.048 0.000 1.036 247 G CA 0.637 45.749 45.100 0.019 0.000 0.887 247 G HN 1.552 nan 8.290 nan 0.000 0.505 248 G N -1.740 107.086 108.800 0.044 0.000 2.168 248 G HA2 -0.194 3.766 3.960 0.000 0.000 0.263 248 G HA3 -0.194 3.766 3.960 0.000 0.000 0.263 248 G C 0.141 175.088 174.900 0.079 0.000 0.977 248 G CA 1.257 46.388 45.100 0.050 0.000 0.659 248 G HN 1.143 nan 8.290 nan 0.000 0.533 249 E N 0.863 121.144 120.200 0.135 0.000 2.183 249 E HA 0.586 4.936 4.350 0.000 0.000 0.271 249 E C -2.302 174.465 176.600 0.278 0.000 0.919 249 E CA -2.319 54.197 56.400 0.194 0.000 0.781 249 E CB 2.062 31.935 29.700 0.288 0.000 1.140 249 E HN 0.138 nan 8.360 nan 0.000 0.402 250 P HA 0.209 nan 4.420 nan 0.000 0.287 250 P C -1.230 176.167 177.300 0.161 0.000 1.281 250 P CA -0.255 62.943 63.100 0.164 0.000 0.781 250 P CB 0.385 32.122 31.700 0.061 0.000 0.903 251 Y N 0.157 120.470 120.300 0.021 0.000 2.446 251 Y HA 0.369 4.919 4.550 0.000 0.000 0.345 251 Y C 0.795 176.714 175.900 0.033 0.000 0.984 251 Y CA -0.493 57.624 58.100 0.029 0.000 1.058 251 Y CB 1.850 40.331 38.460 0.034 0.000 1.220 251 Y HN 0.170 nan 8.280 nan 0.000 0.455 252 T N 4.565 119.206 114.554 0.145 0.000 2.744 252 T HA 0.362 4.712 4.350 0.000 0.000 0.291 252 T C -1.023 173.766 174.700 0.148 0.000 0.957 252 T CA -0.420 61.748 62.100 0.112 0.000 1.002 252 T CB 0.385 69.293 68.868 0.066 0.000 0.919 252 T HN 0.345 nan 8.240 nan 0.000 0.468 253 L N 4.372 125.679 121.223 0.139 0.000 2.277 253 L HA 0.660 5.000 4.340 0.000 0.000 0.284 253 L C 0.399 177.363 176.870 0.158 0.000 1.028 253 L CA -0.198 54.738 54.840 0.159 0.000 0.835 253 L CB 0.366 42.521 42.059 0.160 0.000 1.215 253 L HN 0.686 nan 8.230 nan 0.000 0.425 254 G N 6.399 115.330 108.800 0.218 0.000 2.333 254 G HA2 0.514 4.474 3.960 0.000 0.000 0.290 254 G HA3 0.514 4.474 3.960 0.000 0.000 0.290 254 G C -0.837 174.264 174.900 0.334 0.000 1.150 254 G CA -0.538 44.716 45.100 0.255 0.000 0.895 254 G HN 0.589 nan 8.290 nan 0.000 0.444 255 L N 2.408 123.710 121.223 0.131 0.000 2.305 255 L HA 0.461 4.801 4.340 0.000 0.000 0.284 255 L C -0.992 175.962 176.870 0.140 0.000 1.013 255 L CA -0.700 54.281 54.840 0.236 0.000 0.819 255 L CB 1.476 43.619 42.059 0.141 0.000 1.227 255 L HN 0.337 nan 8.230 nan 0.000 0.417 256 F N 1.153 121.214 119.950 0.185 0.000 2.375 256 F HA 0.325 4.852 4.527 0.000 0.000 0.361 256 F C 0.510 176.442 175.800 0.220 0.000 1.117 256 F CA -0.888 57.238 58.000 0.210 0.000 1.037 256 F CB 1.043 40.128 39.000 0.141 0.000 1.192 256 F HN 0.391 nan 8.300 nan 0.000 0.452 257 D N 1.523 122.182 120.400 0.432 0.000 2.358 257 D HA 0.491 5.131 4.640 0.000 0.000 0.244 257 D C -0.060 176.382 176.300 0.237 0.000 1.163 257 D CA 0.296 54.504 54.000 0.345 0.000 0.945 257 D CB 1.262 42.326 40.800 0.439 0.000 1.152 257 D HN 0.614 nan 8.370 nan 0.000 0.451 258 T N -1.989 112.552 114.554 -0.022 0.000 2.841 258 T HA 0.747 5.098 4.350 0.000 0.000 0.296 258 T C -0.916 173.520 174.700 -0.440 0.000 1.166 258 T CA -1.058 60.865 62.100 -0.295 0.000 1.007 258 T CB 1.201 70.019 68.868 -0.082 0.000 1.253 258 T HN 0.355 nan 8.240 nan 0.000 0.511 259 A N 0.118 122.586 122.820 -0.586 0.000 2.260 259 A HA 0.705 5.025 4.320 0.000 0.000 0.314 259 A C 1.211 178.681 177.584 -0.189 0.000 1.257 259 A CA -0.342 51.360 52.037 -0.558 0.000 0.871 259 A CB 0.191 18.457 19.000 -1.223 0.000 1.166 259 A HN 1.282 nan 8.150 nan 0.000 0.522 260 G N 1.594 110.370 108.800 -0.039 0.000 2.920 260 G HA2 0.124 4.085 3.960 0.000 0.000 0.208 260 G HA3 0.124 4.085 3.960 0.000 0.000 0.208 260 G C 0.488 175.575 174.900 0.311 0.000 1.159 260 G CA -0.139 45.115 45.100 0.256 0.000 0.784 260 G HN 0.784 nan 8.290 nan 0.000 0.535 261 Q N 0.773 120.691 119.800 0.196 0.000 2.392 261 Q HA 0.114 4.454 4.340 0.000 0.000 0.262 261 Q C 0.696 176.838 176.000 0.237 0.000 1.003 261 Q CA -0.432 55.506 55.803 0.225 0.000 0.888 261 Q CB 1.229 30.133 28.738 0.277 0.000 1.260 261 Q HN 0.256 nan 8.270 nan 0.000 0.435 262 E N 2.479 122.766 120.200 0.144 0.000 2.118 262 E HA -0.211 4.139 4.350 0.000 0.000 0.195 262 E C 0.443 177.096 176.600 0.089 0.000 0.992 262 E CA 1.356 57.806 56.400 0.083 0.000 0.804 262 E CB 0.146 29.864 29.700 0.031 0.000 0.741 262 E HN 0.615 nan 8.360 nan 0.000 0.458 263 D N -0.668 119.790 120.400 0.095 0.000 2.403 263 D HA -0.189 4.451 4.640 0.000 0.000 0.227 263 D C 0.751 176.972 176.300 -0.131 0.000 0.995 263 D CA 0.670 54.662 54.000 -0.012 0.000 0.928 263 D CB -0.324 40.456 40.800 -0.034 0.000 0.887 263 D HN 0.395 nan 8.370 nan 0.000 0.529 264 Y N 0.533 120.850 120.300 0.027 0.000 2.481 264 Y HA 0.090 4.640 4.550 0.000 0.000 0.247 264 Y C 1.722 177.633 175.900 0.019 0.000 1.151 264 Y CA -0.536 57.575 58.100 0.017 0.000 1.238 264 Y CB 0.554 39.018 38.460 0.007 0.000 1.179 264 Y HN -0.172 nan 8.280 nan 0.000 0.524 265 D N 0.382 120.862 120.400 0.133 0.000 2.190 265 D HA -0.194 4.446 4.640 0.000 0.000 0.200 265 D C 2.030 178.364 176.300 0.056 0.000 0.992 265 D CA 1.153 55.207 54.000 0.090 0.000 0.854 265 D CB 0.318 41.144 40.800 0.043 0.000 0.936 265 D HN 0.192 nan 8.370 nan 0.000 0.462 266 R N 0.230 120.745 120.500 0.024 0.000 2.062 266 R HA -0.067 4.273 4.340 0.000 0.000 0.229 266 R C 2.213 178.514 176.300 0.002 0.000 1.128 266 R CA 0.946 57.047 56.100 0.002 0.000 0.960 266 R CB -0.622 29.660 30.300 -0.030 0.000 0.855 266 R HN 0.107 nan 8.270 nan 0.000 0.432 267 L N -0.228 121.004 121.223 0.014 0.000 2.056 267 L HA 0.164 4.504 4.340 0.000 0.000 0.202 267 L C 2.395 179.268 176.870 0.005 0.000 1.086 267 L CA 1.524 56.387 54.840 0.038 0.000 0.758 267 L CB -1.100 41.021 42.059 0.103 0.000 0.912 267 L HN 0.087 nan 8.230 nan 0.000 0.446 268 R N 0.219 120.748 120.500 0.048 0.000 2.301 268 R HA -0.271 4.069 4.340 0.000 0.000 0.250 268 R C -0.668 175.381 176.300 -0.419 0.000 1.102 268 R CA 2.902 58.960 56.100 -0.071 0.000 0.933 268 R CB -1.771 28.558 30.300 0.049 0.000 0.955 268 R HN 0.269 nan 8.270 nan 0.000 0.439 269 P HA -0.121 nan 4.420 nan 0.000 0.229 269 P C 0.727 177.661 177.300 -0.611 0.000 1.150 269 P CA 0.695 63.069 63.100 -1.211 0.000 0.765 269 P CB -0.016 31.359 31.700 -0.541 0.000 0.783 270 L N -0.911 120.142 121.223 -0.284 0.000 2.362 270 L HA -0.056 4.284 4.340 0.000 0.000 0.219 270 L C 1.873 178.715 176.870 -0.047 0.000 1.134 270 L CA 1.750 56.532 54.840 -0.096 0.000 0.807 270 L CB -1.608 40.440 42.059 -0.017 0.000 0.927 270 L HN 0.002 nan 8.230 nan 0.000 0.447 271 S N -1.957 113.704 115.700 -0.064 0.000 2.478 271 S HA -0.042 4.429 4.470 0.000 0.000 0.222 271 S C 1.779 176.451 174.600 0.119 0.000 1.008 271 S CA -0.085 58.146 58.200 0.051 0.000 0.928 271 S CB -0.253 63.036 63.200 0.149 0.000 0.781 271 S HN 0.279 nan 8.310 nan 0.000 0.518 272 Y N 2.020 122.318 120.300 -0.002 0.000 2.241 272 Y HA 0.043 4.593 4.550 0.000 0.000 0.286 272 Y C -1.750 174.152 175.900 0.002 0.000 1.166 272 Y CA -1.308 56.827 58.100 0.057 0.000 1.203 272 Y CB -2.687 35.861 38.460 0.147 0.000 0.977 272 Y HN 0.204 nan 8.280 nan 0.000 0.529 273 P HA -0.010 nan 4.420 nan 0.000 0.265 273 P C 0.451 177.743 177.300 -0.014 0.000 1.193 273 P CA 0.890 64.034 63.100 0.074 0.000 0.765 273 P CB 0.511 32.242 31.700 0.051 0.000 0.823 274 Q N -1.603 118.193 119.800 -0.007 0.000 2.347 274 Q HA -0.133 4.207 4.340 0.000 0.000 0.159 274 Q C -0.057 175.882 176.000 -0.102 0.000 0.568 274 Q CA 1.310 57.084 55.803 -0.048 0.000 1.340 274 Q CB -3.015 25.682 28.738 -0.069 0.000 1.236 274 Q HN 0.498 nan 8.270 nan 0.000 0.988 275 T N 2.159 116.616 114.554 -0.163 0.000 2.934 275 T HA 0.034 4.384 4.350 0.000 0.000 0.306 275 T C 1.067 175.675 174.700 -0.153 0.000 1.042 275 T CA 0.529 62.450 62.100 -0.300 0.000 1.145 275 T CB 0.398 68.856 68.868 -0.683 0.000 0.982 275 T HN 0.067 nan 8.240 nan 0.000 0.544 276 D N 0.870 121.192 120.400 -0.131 0.000 2.338 276 D HA 0.194 4.835 4.640 0.000 0.000 0.208 276 D C 0.485 176.778 176.300 -0.011 0.000 0.997 276 D CA 0.515 54.496 54.000 -0.031 0.000 0.880 276 D CB 0.748 41.549 40.800 0.002 0.000 0.980 276 D HN 0.306 nan 8.370 nan 0.000 0.509 277 V N 0.069 119.930 119.914 -0.087 0.000 3.167 277 V HA 0.391 4.511 4.120 0.000 0.000 0.293 277 V C -2.020 174.002 176.094 -0.121 0.000 1.379 277 V CA -0.781 61.522 62.300 0.004 0.000 1.019 277 V CB 2.118 33.952 31.823 0.019 0.000 1.115 277 V HN -0.190 nan 8.190 nan 0.000 0.442 278 F N 4.391 124.358 119.950 0.028 0.000 2.556 278 F HA 0.723 5.250 4.527 0.000 0.000 0.327 278 F C -0.065 175.749 175.800 0.023 0.000 1.059 278 F CA -0.802 57.194 58.000 -0.008 0.000 0.953 278 F CB 2.113 41.078 39.000 -0.059 0.000 1.227 278 F HN 0.285 nan 8.300 nan 0.000 0.478 279 L N 3.363 124.688 121.223 0.170 0.000 2.353 279 L HA 0.421 4.761 4.340 0.000 0.000 0.270 279 L C -1.109 175.801 176.870 0.067 0.000 1.003 279 L CA -0.782 54.093 54.840 0.058 0.000 0.862 279 L CB 1.398 43.399 42.059 -0.097 0.000 1.221 279 L HN 0.262 nan 8.230 nan 0.000 0.430 280 V N 2.569 122.574 119.914 0.152 0.000 2.372 280 V HA 0.167 4.287 4.120 0.000 0.000 0.261 280 V C 0.274 176.443 176.094 0.124 0.000 1.055 280 V CA -0.303 62.054 62.300 0.096 0.000 0.930 280 V CB 0.702 32.642 31.823 0.195 0.000 1.031 280 V HN 0.779 nan 8.190 nan 0.000 0.479 281 C N 6.173 125.469 119.300 -0.006 0.000 2.366 281 C HA 0.900 5.360 4.460 0.000 0.000 0.345 281 C C -0.182 174.903 174.990 0.158 0.000 1.209 281 C CA -0.972 58.061 59.018 0.025 0.000 2.050 281 C CB 0.279 27.969 27.740 -0.084 0.000 2.359 281 C HN 0.855 nan 8.230 nan 0.000 0.527 282 F N -0.208 119.810 119.950 0.115 0.000 2.654 282 F HA 0.679 5.206 4.527 0.000 0.000 0.308 282 F C -0.537 175.356 175.800 0.156 0.000 1.108 282 F CA -0.751 57.354 58.000 0.175 0.000 0.957 282 F CB 0.987 40.168 39.000 0.303 0.000 1.309 282 F HN 0.464 nan 8.300 nan 0.000 0.446 283 S N 1.447 117.237 115.700 0.150 0.000 2.513 283 S HA 0.379 4.849 4.470 0.000 0.000 0.276 283 S C 0.892 175.574 174.600 0.137 0.000 1.254 283 S CA -0.195 58.014 58.200 0.016 0.000 1.053 283 S CB 1.130 64.382 63.200 0.086 0.000 0.958 283 S HN 1.407 nan 8.310 nan 0.000 0.491 284 V N 3.866 123.766 119.914 -0.024 0.000 3.488 284 V HA 0.063 4.183 4.120 0.000 0.000 0.273 284 V C 0.874 177.025 176.094 0.096 0.000 1.209 284 V CA 1.237 63.611 62.300 0.123 0.000 1.179 284 V CB -0.992 30.855 31.823 0.041 0.000 0.842 284 V HN 0.795 nan 8.190 nan 0.000 0.515 285 V N -3.028 116.941 119.914 0.092 0.000 3.346 285 V HA 0.469 4.589 4.120 0.000 0.000 0.309 285 V C 0.672 176.822 176.094 0.093 0.000 1.457 285 V CA 0.547 62.888 62.300 0.068 0.000 1.069 285 V CB -0.025 31.822 31.823 0.040 0.000 0.944 285 V HN 0.382 nan 8.190 nan 0.000 0.449 286 S N 1.576 117.368 115.700 0.152 0.000 2.718 286 S HA 0.558 5.028 4.470 0.000 0.000 0.294 286 S C -1.848 172.879 174.600 0.212 0.000 1.157 286 S CA -1.072 57.226 58.200 0.163 0.000 1.121 286 S CB 1.917 65.221 63.200 0.173 0.000 1.015 286 S HN 0.156 nan 8.310 nan 0.000 0.479 287 P HA -0.094 nan 4.420 nan 0.000 0.217 287 P C 1.501 178.913 177.300 0.187 0.000 1.150 287 P CA 1.038 64.240 63.100 0.170 0.000 0.832 287 P CB 0.021 31.783 31.700 0.103 0.000 0.787 288 S N 0.376 116.163 115.700 0.146 0.000 2.353 288 S HA -0.219 4.252 4.470 0.000 0.000 0.222 288 S C 2.186 176.881 174.600 0.158 0.000 1.035 288 S CA 1.908 60.181 58.200 0.121 0.000 1.025 288 S CB -1.798 61.464 63.200 0.104 0.000 0.902 288 S HN 0.327 nan 8.310 nan 0.000 0.440 289 S N 1.523 117.358 115.700 0.225 0.000 2.383 289 S HA -0.153 4.317 4.470 0.000 0.000 0.229 289 S C 1.636 176.434 174.600 0.330 0.000 1.030 289 S CA 1.132 59.516 58.200 0.306 0.000 1.002 289 S CB -0.808 62.602 63.200 0.350 0.000 0.829 289 S HN 0.419 nan 8.310 nan 0.000 0.467 290 F N 2.480 122.489 119.950 0.099 0.000 2.084 290 F HA 0.104 4.631 4.527 0.000 0.000 0.296 290 F C 2.705 178.410 175.800 -0.158 0.000 1.111 290 F CA 1.791 59.662 58.000 -0.214 0.000 1.224 290 F CB -0.623 38.175 39.000 -0.336 0.000 0.991 290 F HN 0.151 nan 8.300 nan 0.000 0.471 291 E N 0.453 120.586 120.200 -0.112 0.000 2.077 291 E HA -0.295 4.055 4.350 0.000 0.000 0.193 291 E C 1.867 178.360 176.600 -0.178 0.000 0.989 291 E CA 1.299 57.578 56.400 -0.202 0.000 0.800 291 E CB -0.730 28.936 29.700 -0.056 0.000 0.746 291 E HN 0.543 nan 8.360 nan 0.000 0.452 292 N N -0.324 118.336 118.700 -0.067 0.000 2.585 292 N HA -0.113 4.627 4.740 0.000 0.000 0.188 292 N C 1.560 177.035 175.510 -0.058 0.000 1.102 292 N CA 0.166 53.175 53.050 -0.069 0.000 0.920 292 N CB 0.274 38.770 38.487 0.015 0.000 0.963 292 N HN -0.065 nan 8.380 nan 0.000 0.447 293 V N 0.810 120.710 119.914 -0.023 0.000 2.407 293 V HA -0.184 3.936 4.120 0.000 0.000 0.245 293 V C 2.220 178.274 176.094 -0.066 0.000 1.041 293 V CA 1.673 64.022 62.300 0.083 0.000 1.040 293 V CB -0.236 31.573 31.823 -0.024 0.000 0.671 293 V HN 0.453 nan 8.190 nan 0.000 0.455 294 K N -0.177 120.108 120.400 -0.192 0.000 2.103 294 K HA -0.099 4.221 4.320 0.000 0.000 0.204 294 K C 1.866 178.370 176.600 -0.161 0.000 1.052 294 K CA 1.486 57.667 56.287 -0.177 0.000 0.945 294 K CB -0.220 32.150 32.500 -0.216 0.000 0.722 294 K HN 0.303 nan 8.250 nan 0.000 0.443 295 E N 0.882 120.976 120.200 -0.176 0.000 2.076 295 E HA -0.103 4.247 4.350 0.000 0.000 0.190 295 E C 1.670 178.137 176.600 -0.222 0.000 0.979 295 E CA 1.117 57.410 56.400 -0.177 0.000 0.807 295 E CB 0.153 29.755 29.700 -0.164 0.000 0.761 295 E HN 0.445 nan 8.360 nan 0.000 0.454 296 K N -0.457 119.756 120.400 -0.312 0.000 2.290 296 K HA 0.003 4.323 4.320 0.000 0.000 0.225 296 K C 2.067 178.437 176.600 -0.383 0.000 1.060 296 K CA 0.069 56.079 56.287 -0.462 0.000 0.903 296 K CB -0.259 31.748 32.500 -0.822 0.000 1.158 296 K HN -0.032 nan 8.250 nan 0.000 0.460 297 W N 1.545 122.792 121.300 -0.089 0.000 2.317 297 W HA -0.246 4.414 4.660 0.000 0.000 0.318 297 W C 2.043 178.409 176.519 -0.255 0.000 1.227 297 W CA 0.655 57.922 57.345 -0.131 0.000 1.269 297 W CB -0.645 28.758 29.460 -0.095 0.000 1.155 297 W HN -0.047 nan 8.180 nan 0.000 0.484 298 V N 0.876 120.742 119.914 -0.079 0.000 2.261 298 V HA -0.250 3.870 4.120 0.000 0.000 0.246 298 V C -0.429 175.516 176.094 -0.249 0.000 1.047 298 V CA 2.001 64.106 62.300 -0.324 0.000 1.015 298 V CB -2.364 29.293 31.823 -0.277 0.000 0.642 298 V HN -0.001 nan 8.190 nan 0.000 0.446 299 P HA -0.198 nan 4.420 nan 0.000 0.214 299 P C 1.705 178.975 177.300 -0.051 0.000 1.163 299 P CA 1.749 64.772 63.100 -0.128 0.000 0.889 299 P CB 0.044 31.656 31.700 -0.146 0.000 0.790 300 E N -0.443 119.759 120.200 0.003 0.000 2.021 300 E HA -0.208 4.142 4.350 0.000 0.000 0.200 300 E C 1.991 178.712 176.600 0.202 0.000 1.015 300 E CA 1.413 57.938 56.400 0.208 0.000 0.824 300 E CB -0.657 29.174 29.700 0.218 0.000 0.762 300 E HN 0.078 nan 8.360 nan 0.000 0.454 301 I N 0.864 121.325 120.570 -0.181 0.000 2.151 301 I HA -0.336 3.834 4.170 0.000 0.000 0.243 301 I C 2.780 178.730 176.117 -0.278 0.000 1.080 301 I CA 1.842 62.792 61.300 -0.583 0.000 1.339 301 I CB -0.776 36.614 38.000 -1.015 0.000 1.039 301 I HN 0.381 nan 8.210 nan 0.000 0.409 302 T N -2.428 112.016 114.554 -0.183 0.000 2.788 302 T HA -0.266 4.084 4.350 0.000 0.000 0.268 302 T C 1.892 176.646 174.700 0.091 0.000 1.044 302 T CA 1.501 63.566 62.100 -0.059 0.000 1.139 302 T CB -0.550 68.276 68.868 -0.070 0.000 0.867 302 T HN 0.318 nan 8.240 nan 0.000 0.454 303 H N 2.061 121.141 119.070 0.016 0.000 2.253 303 H HA -0.060 4.496 4.556 0.000 0.000 0.296 303 H C 2.292 177.619 175.328 -0.002 0.000 1.074 303 H CA 2.245 58.278 56.048 -0.024 0.000 1.263 303 H CB -0.775 28.914 29.762 -0.121 0.000 1.363 303 H HN 0.637 nan 8.280 nan 0.000 0.489 304 H N -1.404 117.696 119.070 0.049 0.000 2.307 304 H HA 0.106 4.662 4.556 0.000 0.000 0.303 304 H C 0.971 176.329 175.328 0.049 0.000 1.073 304 H CA 1.030 57.096 56.048 0.029 0.000 1.338 304 H CB -0.515 29.355 29.762 0.180 0.000 1.389 304 H HN 0.197 nan 8.280 nan 0.000 0.503 305 c N 4.218 122.941 118.600 0.205 0.000 2.170 305 c HA 0.238 4.809 4.570 0.000 0.000 0.339 305 c C -1.268 172.870 174.090 0.079 0.000 1.056 305 c CA -1.323 55.093 56.329 0.144 0.000 1.535 305 c CB 0.927 43.567 42.510 0.218 0.000 1.785 305 c HN 0.459 nan 8.230 nan 0.000 0.440 306 P HA -0.056 nan 4.420 nan 0.000 0.221 306 P C 1.204 178.553 177.300 0.080 0.000 1.155 306 P CA 1.314 64.455 63.100 0.069 0.000 0.812 306 P CB 0.301 32.038 31.700 0.062 0.000 0.801 307 K N -0.561 119.891 120.400 0.087 0.000 2.393 307 K HA 0.114 4.434 4.320 0.000 0.000 0.193 307 K C 0.256 176.924 176.600 0.112 0.000 1.026 307 K CA 0.394 56.734 56.287 0.087 0.000 1.064 307 K CB -0.082 32.461 32.500 0.071 0.000 0.833 307 K HN 0.125 nan 8.250 nan 0.000 0.521 308 T N 4.762 119.403 114.554 0.146 0.000 2.752 308 T HA 0.135 4.485 4.350 0.000 0.000 0.295 308 T C -2.296 172.554 174.700 0.251 0.000 0.923 308 T CA -1.250 60.973 62.100 0.205 0.000 1.112 308 T CB 1.138 70.198 68.868 0.320 0.000 0.884 308 T HN 0.099 nan 8.240 nan 0.000 0.525 309 P HA 0.347 nan 4.420 nan 0.000 0.272 309 P C -0.812 176.689 177.300 0.334 0.000 1.230 309 P CA -0.413 62.812 63.100 0.207 0.000 0.788 309 P CB 0.423 32.177 31.700 0.090 0.000 0.949 310 F N -0.300 119.699 119.950 0.081 0.000 2.631 310 F HA 0.671 5.199 4.527 0.000 0.000 0.308 310 F C -2.181 173.650 175.800 0.052 0.000 1.097 310 F CA -1.460 56.595 58.000 0.092 0.000 0.952 310 F CB 0.644 39.690 39.000 0.076 0.000 1.307 310 F HN -0.002 nan 8.300 nan 0.000 0.450 311 L N 3.018 124.268 121.223 0.047 0.000 2.330 311 L HA 0.554 4.894 4.340 0.000 0.000 0.271 311 L C -0.861 176.086 176.870 0.127 0.000 1.013 311 L CA -0.869 53.927 54.840 -0.074 0.000 0.816 311 L CB 1.950 43.959 42.059 -0.083 0.000 1.287 311 L HN 0.823 nan 8.230 nan 0.000 0.435 312 L N 3.072 124.379 121.223 0.141 0.000 2.275 312 L HA 0.574 4.914 4.340 0.000 0.000 0.288 312 L C -1.169 175.864 176.870 0.272 0.000 1.046 312 L CA -0.563 54.498 54.840 0.369 0.000 0.805 312 L CB 1.401 43.771 42.059 0.518 0.000 1.193 312 L HN 0.302 nan 8.230 nan 0.000 0.426 313 V N 4.252 124.286 119.914 0.201 0.000 2.407 313 V HA 0.440 4.560 4.120 0.000 0.000 0.291 313 V C 0.588 176.535 176.094 -0.244 0.000 1.018 313 V CA -0.637 61.615 62.300 -0.080 0.000 0.842 313 V CB 1.489 33.211 31.823 -0.168 0.000 0.996 313 V HN 0.880 nan 8.190 nan 0.000 0.426 314 G N 2.988 111.564 108.800 -0.373 0.000 2.339 314 G HA2 0.567 4.527 3.960 0.000 0.000 0.287 314 G HA3 0.567 4.527 3.960 0.000 0.000 0.287 314 G C 0.108 174.747 174.900 -0.435 0.000 1.163 314 G CA -0.024 44.664 45.100 -0.687 0.000 0.872 314 G HN 0.768 nan 8.290 nan 0.000 0.464 315 T N -0.140 114.165 114.554 -0.415 0.000 2.950 315 T HA 0.497 4.847 4.350 0.000 0.000 0.288 315 T C 0.188 174.809 174.700 -0.133 0.000 1.035 315 T CA -0.534 61.441 62.100 -0.208 0.000 1.028 315 T CB 1.582 70.365 68.868 -0.142 0.000 1.109 315 T HN 0.774 nan 8.240 nan 0.000 0.514 316 Q N 0.220 119.975 119.800 -0.075 0.000 2.487 316 Q HA -0.172 4.169 4.340 0.000 0.000 0.279 316 Q C 1.075 177.041 176.000 -0.056 0.000 1.228 316 Q CA 0.786 56.559 55.803 -0.051 0.000 0.873 316 Q CB -2.226 26.498 28.738 -0.023 0.000 1.260 316 Q HN 0.922 nan 8.270 nan 0.000 0.471 317 I N -1.950 118.581 120.570 -0.066 0.000 3.010 317 I HA -0.180 3.990 4.170 0.000 0.000 0.271 317 I C 1.741 177.832 176.117 -0.043 0.000 1.293 317 I CA 1.606 62.877 61.300 -0.049 0.000 1.452 317 I CB -0.409 37.560 38.000 -0.052 0.000 1.082 317 I HN 0.216 nan 8.210 nan 0.000 0.484 318 D N 1.479 121.846 120.400 -0.055 0.000 2.269 318 D HA -0.157 4.483 4.640 0.000 0.000 0.208 318 D C 1.845 178.117 176.300 -0.046 0.000 0.963 318 D CA 0.724 54.689 54.000 -0.057 0.000 0.864 318 D CB -0.077 40.671 40.800 -0.086 0.000 0.936 318 D HN 0.364 nan 8.370 nan 0.000 0.505 319 L N 0.708 121.907 121.223 -0.039 0.000 2.554 319 L HA 0.120 4.460 4.340 0.000 0.000 0.226 319 L C 2.442 179.303 176.870 -0.014 0.000 1.137 319 L CA 0.422 55.247 54.840 -0.025 0.000 0.863 319 L CB -0.767 41.282 42.059 -0.016 0.000 0.985 319 L HN -0.042 nan 8.230 nan 0.000 0.451 320 R N 0.208 120.699 120.500 -0.015 0.000 2.075 320 R HA -0.111 4.229 4.340 0.000 0.000 0.232 320 R C 1.575 177.870 176.300 -0.009 0.000 1.126 320 R CA 1.627 57.722 56.100 -0.008 0.000 0.963 320 R CB -0.080 30.216 30.300 -0.006 0.000 0.858 320 R HN 0.538 nan 8.270 nan 0.000 0.435 321 D N -0.310 120.082 120.400 -0.013 0.000 2.347 321 D HA -0.109 4.532 4.640 0.000 0.000 0.213 321 D C 0.081 176.374 176.300 -0.013 0.000 0.985 321 D CA 0.017 54.010 54.000 -0.013 0.000 0.879 321 D CB -0.426 40.365 40.800 -0.015 0.000 0.919 321 D HN -0.011 nan 8.370 nan 0.000 0.526 322 D N 2.333 122.725 120.400 -0.015 0.000 2.487 322 D HA -0.019 4.622 4.640 0.000 0.000 0.243 322 D C -1.153 175.143 176.300 -0.008 0.000 1.154 322 D CA -1.263 52.728 54.000 -0.014 0.000 0.876 322 D CB 1.572 42.362 40.800 -0.016 0.000 1.161 322 D HN -0.068 nan 8.370 nan 0.000 0.478 323 P HA -0.128 nan 4.420 nan 0.000 0.214 323 P C 1.111 178.411 177.300 -0.000 0.000 1.162 323 P CA 0.852 63.950 63.100 -0.003 0.000 0.874 323 P CB -0.018 31.680 31.700 -0.003 0.000 0.784 324 S N -0.382 115.318 115.700 -0.000 0.000 2.423 324 S HA -0.148 4.322 4.470 0.000 0.000 0.238 324 S C 1.958 176.562 174.600 0.006 0.000 1.028 324 S CA 1.998 60.200 58.200 0.003 0.000 1.000 324 S CB -1.560 61.642 63.200 0.003 0.000 0.797 324 S HN 0.309 nan 8.310 nan 0.000 0.487 325 T N 3.353 117.910 114.554 0.004 0.000 2.739 325 T HA 0.125 4.476 4.350 0.000 0.000 0.249 325 T C 1.895 176.601 174.700 0.009 0.000 1.050 325 T CA 1.147 63.252 62.100 0.008 0.000 1.165 325 T CB -0.489 68.382 68.868 0.006 0.000 0.872 325 T HN 0.616 nan 8.240 nan 0.000 0.411 326 I N 0.388 120.962 120.570 0.006 0.000 2.761 326 I HA -0.138 4.032 4.170 0.000 0.000 0.266 326 I C 1.995 178.116 176.117 0.007 0.000 1.239 326 I CA 1.581 62.885 61.300 0.006 0.000 1.451 326 I CB -0.490 37.511 38.000 0.002 0.000 1.096 326 I HN 0.163 nan 8.210 nan 0.000 0.465 327 E N 2.337 122.542 120.200 0.007 0.000 2.072 327 E HA -0.126 4.224 4.350 0.000 0.000 0.190 327 E C 1.775 178.381 176.600 0.010 0.000 0.982 327 E CA 1.422 57.827 56.400 0.007 0.000 0.803 327 E CB 0.039 29.743 29.700 0.007 0.000 0.755 327 E HN 0.660 nan 8.360 nan 0.000 0.453 328 K N -0.119 120.289 120.400 0.012 0.000 2.404 328 K HA 0.136 4.456 4.320 0.000 0.000 0.194 328 K C 1.224 177.835 176.600 0.017 0.000 1.023 328 K CA 0.002 56.298 56.287 0.015 0.000 1.094 328 K CB 0.525 33.035 32.500 0.018 0.000 0.841 328 K HN 0.010 nan 8.250 nan 0.000 0.523 329 L N 0.793 122.026 121.223 0.016 0.000 2.168 329 L HA 0.134 4.474 4.340 0.000 0.000 0.203 329 L C 2.113 178.991 176.870 0.015 0.000 1.078 329 L CA 1.334 56.185 54.840 0.017 0.000 0.780 329 L CB -0.939 41.129 42.059 0.015 0.000 0.939 329 L HN 0.242 nan 8.230 nan 0.000 0.451 330 A N -0.729 122.098 122.820 0.011 0.000 2.239 330 A HA -0.131 4.189 4.320 0.000 0.000 0.209 330 A C 1.586 179.176 177.584 0.010 0.000 1.171 330 A CA 0.582 52.624 52.037 0.009 0.000 0.768 330 A CB -0.387 18.617 19.000 0.006 0.000 0.790 330 A HN 0.125 nan 8.150 nan 0.000 0.478 331 K N 0.845 121.253 120.400 0.013 0.000 2.706 331 K HA 0.119 4.440 4.320 0.000 0.000 0.217 331 K C 0.204 176.813 176.600 0.015 0.000 1.019 331 K CA 0.187 56.482 56.287 0.013 0.000 1.181 331 K CB -0.289 32.220 32.500 0.015 0.000 0.940 331 K HN 0.402 nan 8.250 nan 0.000 0.491 332 N N 0.184 118.893 118.700 0.014 0.000 2.566 332 N HA -0.043 4.697 4.740 0.000 0.000 0.221 332 N C -1.127 174.391 175.510 0.013 0.000 1.363 332 N CA 0.100 53.158 53.050 0.015 0.000 1.517 332 N CB 0.278 38.776 38.487 0.019 0.000 1.312 332 N HN -0.020 nan 8.380 nan 0.000 0.601 333 K N 0.325 120.732 120.400 0.010 0.000 2.914 333 K HA -0.248 4.072 4.320 0.000 0.000 0.253 333 K C -0.085 176.520 176.600 0.008 0.000 0.986 333 K CA 1.118 57.410 56.287 0.008 0.000 0.730 333 K CB -1.482 31.021 32.500 0.006 0.000 1.228 333 K HN 0.632 nan 8.250 nan 0.000 0.483 334 Q N 0.518 120.324 119.800 0.010 0.000 2.204 334 Q HA 0.573 4.913 4.340 0.000 0.000 0.254 334 Q C -0.092 175.912 176.000 0.006 0.000 0.981 334 Q CA -0.992 54.817 55.803 0.010 0.000 0.897 334 Q CB 1.832 30.581 28.738 0.019 0.000 1.273 334 Q HN -0.085 nan 8.270 nan 0.000 0.464 335 K N 0.604 121.003 120.400 -0.001 0.000 2.480 335 K HA 0.503 4.823 4.320 0.000 0.000 0.258 335 K C -2.695 173.896 176.600 -0.015 0.000 0.990 335 K CA -2.077 54.206 56.287 -0.007 0.000 0.857 335 K CB 1.356 33.848 32.500 -0.013 0.000 1.384 335 K HN 0.525 nan 8.250 nan 0.000 0.446 336 P HA 0.064 nan 4.420 nan 0.000 0.265 336 P C 0.073 177.337 177.300 -0.059 0.000 1.193 336 P CA -0.197 62.893 63.100 -0.017 0.000 0.765 336 P CB 0.208 31.904 31.700 -0.006 0.000 0.823 337 I N 2.450 122.964 120.570 -0.093 0.000 2.826 337 I HA -0.049 4.121 4.170 0.000 0.000 0.295 337 I C 1.633 177.649 176.117 -0.168 0.000 1.213 337 I CA 0.789 61.931 61.300 -0.265 0.000 1.436 337 I CB -0.616 37.111 38.000 -0.456 0.000 1.348 337 I HN 0.434 nan 8.210 nan 0.000 0.570 338 T N 5.235 119.668 114.554 -0.202 0.000 2.913 338 T HA 0.340 4.691 4.350 0.000 0.000 0.287 338 T C -1.748 172.880 174.700 -0.120 0.000 1.008 338 T CA -1.705 60.330 62.100 -0.109 0.000 1.067 338 T CB 1.941 70.757 68.868 -0.085 0.000 0.996 338 T HN 0.318 nan 8.240 nan 0.000 0.513 339 P HA -0.039 nan 4.420 nan 0.000 0.215 339 P C 1.168 178.405 177.300 -0.105 0.000 1.157 339 P CA 1.092 64.212 63.100 0.033 0.000 0.868 339 P CB 0.092 31.888 31.700 0.160 0.000 0.788 340 E N -0.915 119.254 120.200 -0.053 0.000 2.077 340 E HA -0.127 4.224 4.350 0.000 0.000 0.193 340 E C 2.036 178.586 176.600 -0.083 0.000 0.989 340 E CA 1.662 58.032 56.400 -0.050 0.000 0.800 340 E CB -1.564 28.121 29.700 -0.025 0.000 0.746 340 E HN 0.207 nan 8.360 nan 0.000 0.452 341 T N 0.651 115.140 114.554 -0.108 0.000 2.684 341 T HA -0.217 4.133 4.350 0.000 0.000 0.267 341 T C 1.977 176.637 174.700 -0.066 0.000 1.036 341 T CA 1.599 63.642 62.100 -0.094 0.000 1.148 341 T CB -0.479 68.278 68.868 -0.184 0.000 0.863 341 T HN 0.308 nan 8.240 nan 0.000 0.436 342 A N 1.152 123.822 122.820 -0.250 0.000 1.898 342 A HA -0.094 4.227 4.320 0.000 0.000 0.216 342 A C 2.193 179.569 177.584 -0.348 0.000 1.181 342 A CA 1.792 53.649 52.037 -0.300 0.000 0.620 342 A CB -0.639 17.892 19.000 -0.780 0.000 0.819 342 A HN 0.532 nan 8.150 nan 0.000 0.442 343 E N -0.441 119.546 120.200 -0.355 0.000 2.153 343 E HA -0.186 4.164 4.350 0.000 0.000 0.194 343 E C 2.104 178.680 176.600 -0.041 0.000 0.988 343 E CA 1.322 57.648 56.400 -0.123 0.000 0.811 343 E CB -0.025 29.662 29.700 -0.021 0.000 0.746 343 E HN 0.553 nan 8.360 nan 0.000 0.466 344 K N 0.490 120.867 120.400 -0.038 0.000 2.025 344 K HA -0.116 4.204 4.320 0.000 0.000 0.207 344 K C 2.189 178.788 176.600 -0.002 0.000 1.049 344 K CA 0.730 57.011 56.287 -0.009 0.000 0.933 344 K CB -0.242 32.256 32.500 -0.003 0.000 0.714 344 K HN 0.221 nan 8.250 nan 0.000 0.438 345 L N 0.838 122.066 121.223 0.008 0.000 2.042 345 L HA -0.205 4.135 4.340 0.000 0.000 0.210 345 L C 2.404 179.276 176.870 0.004 0.000 1.076 345 L CA 1.620 56.446 54.840 -0.024 0.000 0.749 345 L CB -0.510 41.493 42.059 -0.094 0.000 0.893 345 L HN 0.255 nan 8.230 nan 0.000 0.432 346 A N -0.278 122.558 122.820 0.027 0.000 1.877 346 A HA -0.261 4.060 4.320 0.000 0.000 0.216 346 A C 2.340 179.937 177.584 0.022 0.000 1.186 346 A CA 1.655 53.725 52.037 0.055 0.000 0.620 346 A CB -0.588 18.465 19.000 0.088 0.000 0.822 346 A HN 0.389 nan 8.150 nan 0.000 0.443 347 R N -0.433 120.074 120.500 0.012 0.000 2.080 347 R HA -0.166 4.174 4.340 0.000 0.000 0.236 347 R C 1.820 178.127 176.300 0.011 0.000 1.137 347 R CA 1.874 57.977 56.100 0.005 0.000 0.943 347 R CB -0.461 29.842 30.300 0.004 0.000 0.846 347 R HN 0.549 nan 8.270 nan 0.000 0.431 348 D N 0.673 121.080 120.400 0.010 0.000 2.088 348 D HA -0.182 4.458 4.640 0.000 0.000 0.191 348 D C 1.880 178.199 176.300 0.032 0.000 0.992 348 D CA 1.210 55.216 54.000 0.010 0.000 0.831 348 D CB -0.432 40.364 40.800 -0.007 0.000 0.973 348 D HN 0.211 nan 8.370 nan 0.000 0.447 349 L N -0.179 121.079 121.223 0.057 0.000 2.549 349 L HA -0.048 4.292 4.340 0.000 0.000 0.230 349 L C 0.469 177.461 176.870 0.204 0.000 1.162 349 L CA 0.468 55.385 54.840 0.128 0.000 0.834 349 L CB -0.470 41.698 42.059 0.182 0.000 0.947 349 L HN 0.152 nan 8.230 nan 0.000 0.452 350 K N -0.360 120.102 120.400 0.103 0.000 3.181 350 K HA -0.149 4.171 4.320 0.000 0.000 0.269 350 K C 0.203 176.758 176.600 -0.074 0.000 1.097 350 K CA 0.235 56.552 56.287 0.050 0.000 0.783 350 K CB -1.238 31.313 32.500 0.085 0.000 1.267 350 K HN 0.397 nan 8.250 nan 0.000 0.484 351 A N -0.122 122.527 122.820 -0.285 0.000 2.332 351 A HA 0.355 4.675 4.320 0.000 0.000 0.258 351 A C 1.560 178.834 177.584 -0.517 0.000 1.087 351 A CA -0.206 51.221 52.037 -1.016 0.000 0.802 351 A CB 0.797 19.333 19.000 -0.772 0.000 1.042 351 A HN 0.097 nan 8.150 nan 0.000 0.489 352 V N 0.405 120.002 119.914 -0.527 0.000 2.407 352 V HA -0.046 4.074 4.120 0.000 0.000 0.248 352 V C 1.020 177.019 176.094 -0.157 0.000 1.055 352 V CA 2.560 64.713 62.300 -0.245 0.000 1.049 352 V CB -1.196 30.516 31.823 -0.185 0.000 0.662 352 V HN 1.052 nan 8.190 nan 0.000 0.455 353 K N -1.856 118.452 120.400 -0.153 0.000 2.931 353 K HA 0.181 4.501 4.320 0.000 0.000 0.292 353 K C -1.741 174.877 176.600 0.031 0.000 1.077 353 K CA -0.785 55.475 56.287 -0.046 0.000 0.829 353 K CB 0.724 33.196 32.500 -0.046 0.000 1.488 353 K HN -0.131 nan 8.250 nan 0.000 0.358 354 Y N 1.861 122.141 120.300 -0.033 0.000 2.361 354 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 354 Y C -1.081 174.815 175.900 -0.007 0.000 1.101 354 Y CA -0.109 58.001 58.100 0.016 0.000 1.137 354 Y CB 1.740 40.244 38.460 0.073 0.000 1.207 354 Y HN 0.579 nan 8.280 nan 0.000 0.463 355 V N 2.922 122.357 119.914 -0.797 0.000 2.932 355 V HA 0.733 4.853 4.120 0.000 0.000 0.307 355 V C -1.389 174.168 176.094 -0.896 0.000 1.147 355 V CA -1.009 60.859 62.300 -0.721 0.000 0.951 355 V CB 1.589 33.188 31.823 -0.372 0.000 1.031 355 V HN 0.886 nan 8.190 nan 0.000 0.426 356 E N 2.881 122.694 120.200 -0.645 0.000 2.410 356 E HA 0.951 5.301 4.350 0.000 0.000 0.269 356 E C -0.659 175.790 176.600 -0.252 0.000 0.937 356 E CA -0.662 55.479 56.400 -0.432 0.000 0.793 356 E CB 2.453 31.976 29.700 -0.295 0.000 1.314 356 E HN 1.538 nan 8.360 nan 0.000 0.447 357 C N -1.433 117.757 119.300 -0.185 0.000 3.211 357 C HA 0.808 5.268 4.460 0.000 0.000 0.350 357 C C -1.253 173.687 174.990 -0.084 0.000 1.413 357 C CA -0.781 58.167 59.018 -0.116 0.000 1.203 357 C CB 1.052 28.731 27.740 -0.102 0.000 1.506 357 C HN 0.718 nan 8.230 nan 0.000 0.448 358 S N -0.251 115.419 115.700 -0.049 0.000 2.707 358 S HA 0.658 5.128 4.470 0.000 0.000 0.303 358 S C 0.663 175.264 174.600 0.003 0.000 1.132 358 S CA 0.358 58.533 58.200 -0.043 0.000 1.046 358 S CB 1.321 64.480 63.200 -0.068 0.000 1.004 358 S HN 2.141 nan 8.310 nan 0.000 0.483 359 A N 4.742 127.600 122.820 0.063 0.000 2.015 359 A HA 0.065 4.386 4.320 0.000 0.000 0.219 359 A C 1.795 179.501 177.584 0.202 0.000 1.163 359 A CA 1.154 53.312 52.037 0.201 0.000 0.646 359 A CB -0.527 18.670 19.000 0.328 0.000 0.806 359 A HN 0.842 nan 8.150 nan 0.000 0.448 360 L N -0.280 120.845 121.223 -0.164 0.000 2.007 360 L HA -0.093 4.248 4.340 0.000 0.000 0.205 360 L C 2.763 179.484 176.870 -0.249 0.000 1.073 360 L CA 2.332 56.809 54.840 -0.606 0.000 0.744 360 L CB -0.272 41.338 42.059 -0.748 0.000 0.898 360 L HN 0.503 nan 8.230 nan 0.000 0.435 361 T N -4.123 110.342 114.554 -0.149 0.000 3.081 361 T HA 0.029 4.379 4.350 0.000 0.000 0.250 361 T C 0.981 175.665 174.700 -0.027 0.000 1.100 361 T CA 0.410 62.462 62.100 -0.081 0.000 1.038 361 T CB 0.060 68.884 68.868 -0.073 0.000 0.962 361 T HN 0.567 nan 8.240 nan 0.000 0.516 362 Q N -0.318 119.481 119.800 -0.001 0.000 2.362 362 Q HA -0.187 4.153 4.340 0.000 0.000 0.220 362 Q C 0.095 176.110 176.000 0.025 0.000 0.713 362 Q CA 0.971 56.798 55.803 0.040 0.000 1.345 362 Q CB -1.567 27.202 28.738 0.051 0.000 1.570 362 Q HN 0.681 nan 8.270 nan 0.000 0.701 363 K N 0.821 121.218 120.400 -0.004 0.000 2.472 363 K HA 0.125 4.446 4.320 0.000 0.000 0.280 363 K C 1.255 177.844 176.600 -0.018 0.000 1.028 363 K CA 1.357 57.636 56.287 -0.013 0.000 1.045 363 K CB -0.008 32.475 32.500 -0.028 0.000 0.902 363 K HN 0.382 nan 8.250 nan 0.000 0.478 364 G N 3.762 112.554 108.800 -0.014 0.000 2.196 364 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 364 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 364 G C 0.623 175.512 174.900 -0.019 0.000 0.975 364 G CA 0.504 45.585 45.100 -0.032 0.000 0.648 364 G HN 0.641 nan 8.290 nan 0.000 0.538 365 L N 0.511 121.753 121.223 0.032 0.000 2.012 365 L HA 0.114 4.454 4.340 0.000 0.000 0.210 365 L C 2.691 179.666 176.870 0.174 0.000 1.073 365 L CA 3.235 58.135 54.840 0.099 0.000 0.748 365 L CB -0.577 41.580 42.059 0.162 0.000 0.891 365 L HN 0.353 nan 8.230 nan 0.000 0.431 366 K N -0.547 119.970 120.400 0.195 0.000 2.026 366 K HA -0.210 4.110 4.320 0.000 0.000 0.208 366 K C 2.168 178.852 176.600 0.141 0.000 1.048 366 K CA 1.593 58.035 56.287 0.259 0.000 0.929 366 K CB -0.350 32.265 32.500 0.192 0.000 0.713 366 K HN 0.424 nan 8.250 nan 0.000 0.439 367 N N 0.221 118.951 118.700 0.050 0.000 2.149 367 N HA -0.170 4.570 4.740 0.000 0.000 0.188 367 N C 1.629 177.087 175.510 -0.086 0.000 1.019 367 N CA 1.424 54.465 53.050 -0.015 0.000 0.857 367 N CB 0.022 38.486 38.487 -0.039 0.000 0.997 367 N HN 0.013 nan 8.380 nan 0.000 0.426 368 V N 0.648 120.470 119.914 -0.154 0.000 2.324 368 V HA -0.235 3.885 4.120 0.000 0.000 0.250 368 V C 1.759 177.571 176.094 -0.470 0.000 1.060 368 V CA 1.730 63.820 62.300 -0.350 0.000 1.042 368 V CB -0.680 30.846 31.823 -0.495 0.000 0.650 368 V HN 0.254 nan 8.190 nan 0.000 0.450 369 F N -0.346 119.424 119.950 -0.299 0.000 2.512 369 F HA -0.004 4.524 4.527 0.000 0.000 0.296 369 F C 2.101 177.813 175.800 -0.146 0.000 1.110 369 F CA 0.852 58.666 58.000 -0.311 0.000 1.446 369 F CB -0.334 38.266 39.000 -0.667 0.000 1.092 369 F HN 0.184 nan 8.300 nan 0.000 0.554 370 D N 0.249 120.673 120.400 0.040 0.000 2.117 370 D HA -0.122 4.518 4.640 0.000 0.000 0.198 370 D C 2.158 178.444 176.300 -0.023 0.000 0.982 370 D CA 1.064 55.081 54.000 0.028 0.000 0.828 370 D CB -0.205 40.608 40.800 0.022 0.000 0.967 370 D HN 0.194 nan 8.370 nan 0.000 0.464 371 E N 0.778 120.938 120.200 -0.066 0.000 2.077 371 E HA -0.118 4.232 4.350 0.000 0.000 0.193 371 E C 2.102 178.653 176.600 -0.082 0.000 0.989 371 E CA 0.789 57.140 56.400 -0.081 0.000 0.800 371 E CB -0.223 29.408 29.700 -0.114 0.000 0.746 371 E HN 0.191 nan 8.360 nan 0.000 0.452 372 A N 1.696 124.451 122.820 -0.109 0.000 1.892 372 A HA -0.206 4.114 4.320 0.000 0.000 0.218 372 A C 2.338 179.905 177.584 -0.028 0.000 1.188 372 A CA 1.449 53.434 52.037 -0.087 0.000 0.631 372 A CB -0.788 18.139 19.000 -0.121 0.000 0.822 372 A HN 0.170 nan 8.150 nan 0.000 0.447 373 I N -0.877 119.690 120.570 -0.005 0.000 2.142 373 I HA -0.237 3.934 4.170 0.000 0.000 0.240 373 I C 2.333 178.434 176.117 -0.028 0.000 1.078 373 I CA 0.918 62.217 61.300 -0.003 0.000 1.343 373 I CB -0.389 37.610 38.000 -0.002 0.000 1.046 373 I HN 0.225 nan 8.210 nan 0.000 0.405 374 L N 0.902 122.104 121.223 -0.035 0.000 2.012 374 L HA -0.217 4.123 4.340 0.000 0.000 0.210 374 L C 2.735 179.588 176.870 -0.029 0.000 1.073 374 L CA 2.304 57.121 54.840 -0.038 0.000 0.748 374 L CB -1.580 40.456 42.059 -0.038 0.000 0.891 374 L HN 0.237 nan 8.230 nan 0.000 0.431 375 A N -1.080 121.722 122.820 -0.030 0.000 1.930 375 A HA -0.086 4.234 4.320 0.000 0.000 0.217 375 A C 2.449 180.032 177.584 -0.002 0.000 1.175 375 A CA 1.672 53.696 52.037 -0.022 0.000 0.627 375 A CB -0.728 18.252 19.000 -0.034 0.000 0.815 375 A HN 0.406 nan 8.150 nan 0.000 0.443 376 A N -0.668 122.152 122.820 0.001 0.000 1.930 376 A HA 0.186 4.506 4.320 0.000 0.000 0.217 376 A C 0.861 178.460 177.584 0.024 0.000 1.175 376 A CA 0.369 52.417 52.037 0.018 0.000 0.627 376 A CB -0.531 18.483 19.000 0.023 0.000 0.815 376 A HN 0.360 nan 8.150 nan 0.000 0.443 377 L N 2.211 123.439 121.223 0.008 0.000 2.810 377 L HA -0.063 4.277 4.340 0.000 0.000 0.279 377 L C 0.589 177.477 176.870 0.030 0.000 1.144 377 L CA 0.472 55.320 54.840 0.012 0.000 0.998 377 L CB -1.193 40.853 42.059 -0.021 0.000 1.342 377 L HN 0.409 nan 8.230 nan 0.000 0.473 378 E N 6.114 126.346 120.200 0.053 0.000 2.421 378 E HA 0.371 4.721 4.350 0.000 0.000 0.253 378 E C -1.893 174.734 176.600 0.045 0.000 1.277 378 E CA -1.213 55.217 56.400 0.050 0.000 0.968 378 E CB 0.033 29.768 29.700 0.059 0.000 1.040 378 E HN 0.398 nan 8.360 nan 0.000 0.512 379 P HA 0.284 nan 4.420 nan 0.000 0.303 379 P C -2.237 175.084 177.300 0.035 0.000 1.350 379 P CA -1.618 61.503 63.100 0.034 0.000 0.880 379 P CB 1.425 33.142 31.700 0.028 0.000 1.018 380 P HA -0.088 nan 4.420 nan 0.000 0.217 380 P C 0.491 177.806 177.300 0.026 0.000 1.151 380 P CA 0.844 63.963 63.100 0.032 0.000 0.828 380 P CB 0.229 31.948 31.700 0.031 0.000 0.788 381 E N 1.145 121.359 120.200 0.023 0.000 2.812 381 E HA -0.123 4.227 4.350 0.000 0.000 0.276 381 E C -1.631 174.981 176.600 0.020 0.000 0.946 381 E CA -0.201 56.211 56.400 0.020 0.000 0.971 381 E CB -0.334 29.378 29.700 0.019 0.000 0.960 381 E HN 0.104 nan 8.360 nan 0.000 0.479 382 P HA -0.207 nan 4.420 nan 0.000 0.041 382 P C -0.634 176.677 177.300 0.019 0.000 0.590 382 P CA 0.963 64.073 63.100 0.017 0.000 1.019 382 P CB -0.813 30.896 31.700 0.015 0.000 1.776 383 K N -0.311 120.102 120.400 0.021 0.000 3.540 383 K HA -0.240 4.080 4.320 0.000 0.000 0.274 383 K C 0.492 177.107 176.600 0.025 0.000 0.890 383 K CA 0.611 56.912 56.287 0.024 0.000 0.701 383 K CB -1.204 31.309 32.500 0.022 0.000 1.523 383 K HN 0.407 nan 8.250 nan 0.000 0.450 384 K N 1.730 122.146 120.400 0.026 0.000 3.192 384 K HA 0.022 4.343 4.320 0.000 0.000 0.269 384 K C 0.414 177.033 176.600 0.032 0.000 1.270 384 K CA 0.036 56.339 56.287 0.027 0.000 1.249 384 K CB 0.186 32.701 32.500 0.025 0.000 1.528 384 K HN 0.436 nan 8.250 nan 0.000 0.360 385 S N -0.057 115.664 115.700 0.034 0.000 2.614 385 S HA 0.177 4.647 4.470 0.000 0.000 0.265 385 S C 0.687 175.314 174.600 0.045 0.000 1.303 385 S CA -0.355 57.869 58.200 0.039 0.000 1.000 385 S CB 1.202 64.425 63.200 0.038 0.000 0.935 385 S HN 0.457 nan 8.310 nan 0.000 0.551 386 R N 0.145 120.675 120.500 0.051 0.000 2.546 386 R HA 0.264 4.605 4.340 0.000 0.000 0.320 386 R C 0.215 176.559 176.300 0.073 0.000 1.021 386 R CA -0.265 55.874 56.100 0.064 0.000 1.088 386 R CB 0.223 30.565 30.300 0.070 0.000 1.278 386 R HN 0.523 nan 8.270 nan 0.000 0.557 387 R N 0.630 121.164 120.500 0.057 0.000 2.489 387 R HA 0.061 4.402 4.340 0.000 0.000 0.287 387 R C -0.084 176.256 176.300 0.068 0.000 1.053 387 R CA -0.054 56.076 56.100 0.050 0.000 1.036 387 R CB 0.572 30.892 30.300 0.033 0.000 0.966 387 R HN 0.152 nan 8.270 nan 0.000 0.432 388 c N 4.460 123.113 118.600 0.087 0.000 2.665 388 c HA 0.265 4.835 4.570 0.000 0.000 0.416 388 c C 0.056 174.202 174.090 0.094 0.000 1.305 388 c CA -0.263 56.142 56.329 0.125 0.000 1.903 388 c CB -0.413 42.212 42.510 0.192 0.000 2.704 388 c HN 0.616 nan 8.230 nan 0.000 0.629 389 V N 5.405 125.380 119.914 0.101 0.000 2.808 389 V HA 0.561 4.682 4.120 0.000 0.000 0.308 389 V C -0.247 175.893 176.094 0.077 0.000 1.099 389 V CA -0.983 61.361 62.300 0.074 0.000 0.920 389 V CB 1.007 32.862 31.823 0.053 0.000 1.014 389 V HN 0.895 nan 8.190 nan 0.000 0.425 390 L N 0.000 121.261 121.223 0.063 0.000 2.949 390 L HA 0.000 4.340 4.340 0.000 0.000 0.249 390 L CA 0.000 54.872 54.840 0.053 0.000 0.813 390 L CB 0.000 42.082 42.059 0.038 0.000 0.961 390 L HN 0.000 nan 8.230 nan 0.000 0.502