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 3g3o_1_A DATA FIRST_RESID 202 DATA SEQUENCE NFRSFKFWVH NDNLXEVKTR ILRHLPVLVX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXDPLINTL YFDNEHFELY NDKLLKLNSA DATA SEQUENCE PTLRLRWTGQ LSDKPDIFLE KKTLIXXXXX XXSEFDLTKL QLKQKFINGF DATA SEQUENCE IFEGDKKFKE QTLKKLKESG TAGRDLERLE EDFSEIQNFI IKNELQPVFR DATA SEQUENCE TVYTRTAFQI PGDDKIRVTI DSNIVFIKED SFDRERPIRD PNTWHRTDID DATA SEQUENCE ANVANPLKFL RGGEYAKFPY SVXEIKVKXX XXXXXXXXSX IXXXXXXXXH DATA SEQUENCE GQWLNDLTNS HLVKEIPKFS IFVQGVASLY GDDEKLDILP FWLXXLETDI DATA SEQUENCE RQ 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 202 N HA 0.000 nan 4.740 nan 0.000 0.220 202 N C 0.000 175.483 175.510 -0.045 0.000 1.280 202 N CA 0.000 52.845 53.050 -0.342 0.000 0.885 202 N CB 0.000 38.297 38.487 -0.316 0.000 1.341 203 F N 0.597 120.549 119.950 0.004 0.000 2.415 203 F HA 0.657 5.182 4.527 -0.004 0.000 0.348 203 F C 0.847 176.635 175.800 -0.020 0.000 1.119 203 F CA -0.970 57.041 58.000 0.018 0.000 1.069 203 F CB 1.908 40.932 39.000 0.040 0.000 1.124 203 F HN 0.435 nan 8.300 nan 0.000 0.472 204 R N 2.803 123.365 120.500 0.104 0.000 2.368 204 R HA 0.284 4.622 4.340 -0.003 0.000 0.302 204 R C -0.161 176.049 176.300 -0.149 0.000 1.002 204 R CA -0.557 55.486 56.100 -0.095 0.000 0.929 204 R CB 1.098 31.326 30.300 -0.121 0.000 1.073 204 R HN 0.108 nan 8.270 nan 0.000 0.464 205 S N 4.531 120.035 115.700 -0.326 0.000 2.451 205 S HA 0.415 4.883 4.470 -0.003 0.000 0.301 205 S C -0.349 173.965 174.600 -0.477 0.000 1.116 205 S CA -0.719 57.378 58.200 -0.171 0.000 1.093 205 S CB 0.376 63.626 63.200 0.083 0.000 1.017 205 S HN 0.062 nan 8.310 nan 0.000 0.482 206 F N 2.709 122.738 119.950 0.131 0.000 2.507 206 F HA 0.226 4.750 4.527 -0.004 0.000 0.325 206 F C -0.122 175.725 175.800 0.078 0.000 1.116 206 F CA -0.699 57.330 58.000 0.047 0.000 0.930 206 F CB 1.633 40.700 39.000 0.110 0.000 1.146 206 F HN -0.152 nan 8.300 nan 0.000 0.447 207 K N 3.322 123.698 120.400 -0.039 0.000 2.207 207 K HA 0.376 4.694 4.320 -0.003 0.000 0.255 207 K C -0.851 175.506 176.600 -0.405 0.000 0.941 207 K CA -0.808 55.479 56.287 0.000 0.000 0.825 207 K CB 0.975 33.524 32.500 0.081 0.000 1.119 207 K HN 0.056 nan 8.250 nan 0.000 0.430 208 F N 0.463 120.399 119.950 -0.022 0.000 2.599 208 F HA 0.440 4.966 4.527 -0.003 0.000 0.311 208 F C -0.676 175.144 175.800 0.032 0.000 1.076 208 F CA -1.063 56.878 58.000 -0.097 0.000 0.937 208 F CB 1.375 40.352 39.000 -0.038 0.000 1.282 208 F HN 0.313 nan 8.300 nan 0.000 0.460 209 W N 1.813 123.111 121.300 -0.003 0.000 2.496 209 W HA 0.714 5.371 4.660 -0.004 0.000 0.327 209 W C -1.035 175.448 176.519 -0.060 0.000 1.086 209 W CA -1.388 55.923 57.345 -0.057 0.000 1.222 209 W CB 1.264 30.606 29.460 -0.196 0.000 1.304 209 W HN 0.055 nan 8.180 nan 0.000 0.547 210 V N 3.141 123.179 119.914 0.206 0.000 2.577 210 V HA 0.151 4.269 4.120 -0.003 0.000 0.303 210 V C 0.095 176.240 176.094 0.085 0.000 1.042 210 V CA -1.044 61.320 62.300 0.107 0.000 0.872 210 V CB 1.431 33.321 31.823 0.113 0.000 0.998 210 V HN 0.458 nan 8.190 nan 0.000 0.423 211 H N 3.928 122.976 119.070 -0.037 0.000 2.652 211 H HA 0.199 4.753 4.556 -0.004 0.000 0.349 211 H C 0.941 176.310 175.328 0.068 0.000 1.099 211 H CA 0.087 56.151 56.048 0.027 0.000 1.417 211 H CB 1.268 31.021 29.762 -0.015 0.000 1.457 211 H HN 0.653 nan 8.280 nan 0.000 0.568 212 N N 3.054 121.777 118.700 0.039 0.000 2.132 212 N HA -0.176 4.562 4.740 -0.003 0.000 0.191 212 N C 0.897 176.541 175.510 0.224 0.000 1.015 212 N CA 1.263 54.381 53.050 0.113 0.000 0.864 212 N CB -0.042 38.460 38.487 0.025 0.000 1.006 212 N HN 0.635 nan 8.380 nan 0.000 0.430 213 D N 0.100 120.767 120.400 0.445 0.000 2.264 213 D HA -0.041 4.597 4.640 -0.003 0.000 0.208 213 D C 0.756 177.123 176.300 0.111 0.000 0.966 213 D CA 0.721 54.843 54.000 0.203 0.000 0.864 213 D CB -0.150 40.695 40.800 0.076 0.000 0.933 213 D HN 0.277 nan 8.370 nan 0.000 0.499 214 N N 0.039 118.807 118.700 0.113 0.000 2.205 214 N HA 0.051 4.789 4.740 -0.003 0.000 0.201 214 N C 0.676 176.210 175.510 0.039 0.000 1.128 214 N CA -0.287 52.786 53.050 0.039 0.000 0.867 214 N CB 0.734 39.210 38.487 -0.019 0.000 0.996 214 N HN 0.152 nan 8.380 nan 0.000 0.503 218 V N 2.293 122.195 119.914 -0.020 0.000 2.295 218 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 218 V C 2.180 178.242 176.094 -0.054 0.000 1.049 218 V CA 2.352 64.624 62.300 -0.046 0.000 1.024 218 V CB -0.412 31.384 31.823 -0.045 0.000 0.648 218 V HN 0.183 nan 8.190 nan 0.000 0.447 219 K N 0.324 120.726 120.400 0.004 0.000 2.057 219 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 219 K C 2.307 178.908 176.600 0.003 0.000 1.049 219 K CA 2.003 58.316 56.287 0.044 0.000 0.931 219 K CB -0.551 32.064 32.500 0.191 0.000 0.714 219 K HN 0.726 nan 8.250 nan 0.000 0.440 220 T N -0.746 113.816 114.554 0.014 0.000 2.788 220 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 220 T C 1.902 176.574 174.700 -0.047 0.000 1.044 220 T CA 0.802 62.902 62.100 0.000 0.000 1.139 220 T CB -0.145 68.728 68.868 0.007 0.000 0.867 220 T HN 0.151 nan 8.240 nan 0.000 0.454 221 R N 0.540 121.012 120.500 -0.048 0.000 2.075 221 R HA 0.135 4.473 4.340 -0.003 0.000 0.232 221 R C 2.557 178.801 176.300 -0.095 0.000 1.126 221 R CA 1.543 57.623 56.100 -0.034 0.000 0.963 221 R CB -0.597 29.714 30.300 0.017 0.000 0.858 221 R HN 0.444 nan 8.270 nan 0.000 0.435 222 I N 0.760 121.200 120.570 -0.216 0.000 2.286 222 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 222 I C 2.222 178.077 176.117 -0.437 0.000 1.115 222 I CA 0.763 61.795 61.300 -0.447 0.000 1.392 222 I CB -0.178 37.295 38.000 -0.877 0.000 1.065 222 I HN 0.104 nan 8.210 nan 0.000 0.418 223 L N 0.808 121.886 121.223 -0.242 0.000 2.362 223 L HA -0.110 4.228 4.340 -0.003 0.000 0.219 223 L C 2.385 179.156 176.870 -0.165 0.000 1.134 223 L CA 1.571 56.386 54.840 -0.043 0.000 0.807 223 L CB -0.599 41.511 42.059 0.084 0.000 0.927 223 L HN 0.086 nan 8.230 nan 0.000 0.447 224 R N -1.826 118.496 120.500 -0.296 0.000 2.189 224 R HA -0.056 4.282 4.340 -0.003 0.000 0.218 224 R C 1.107 176.939 176.300 -0.780 0.000 1.074 224 R CA 1.260 57.064 56.100 -0.494 0.000 0.991 224 R CB -0.151 29.809 30.300 -0.567 0.000 0.883 224 R HN 0.559 nan 8.270 nan 0.000 0.457 225 H N -1.885 116.857 119.070 -0.547 0.000 3.255 225 H HA 0.318 4.872 4.556 -0.003 0.000 0.256 225 H C -0.440 174.649 175.328 -0.399 0.000 1.049 225 H CA 0.009 55.660 56.048 -0.662 0.000 1.202 225 H CB 0.945 29.765 29.762 -1.570 0.000 1.497 225 H HN -0.114 nan 8.280 nan 0.000 0.503 226 L N 1.539 122.657 121.223 -0.175 0.000 2.455 226 L HA 0.444 4.782 4.340 -0.003 0.000 0.264 226 L C -2.699 174.253 176.870 0.137 0.000 0.968 226 L CA -2.380 52.477 54.840 0.028 0.000 0.827 226 L CB 2.888 45.024 42.059 0.129 0.000 1.317 226 L HN -0.130 nan 8.230 nan 0.000 0.407 227 P HA 0.051 nan 4.420 nan 0.000 0.274 227 P C -0.391 176.982 177.300 0.121 0.000 1.237 227 P CA -0.538 62.622 63.100 0.099 0.000 0.793 227 P CB 0.476 32.204 31.700 0.046 0.000 0.977 228 V N 2.310 122.227 119.914 0.005 0.000 2.483 228 V HA 0.300 4.418 4.120 -0.003 0.000 0.295 228 V C 0.157 176.143 176.094 -0.180 0.000 1.035 228 V CA -1.067 61.079 62.300 -0.257 0.000 0.896 228 V CB 0.430 32.004 31.823 -0.415 0.000 0.986 228 V HN -0.288 nan 8.190 nan 0.000 0.447 229 L N 7.176 128.274 121.223 -0.208 0.000 2.416 229 L HA 0.404 4.742 4.340 -0.003 0.000 0.272 229 L C 0.309 177.105 176.870 -0.124 0.000 1.161 229 L CA 0.832 55.597 54.840 -0.125 0.000 0.845 229 L CB 1.121 43.118 42.059 -0.103 0.000 1.119 229 L HN 0.666 nan 8.230 nan 0.000 0.464 276 P HA 0.567 nan 4.420 nan 0.000 0.275 276 P C -0.207 177.035 177.300 -0.097 0.000 1.228 276 P CA -0.292 62.778 63.100 -0.050 0.000 0.786 276 P CB 1.336 33.015 31.700 -0.034 0.000 0.927 277 L N 2.176 123.329 121.223 -0.117 0.000 2.397 277 L HA 0.303 4.641 4.340 -0.003 0.000 0.271 277 L C 0.780 177.468 176.870 -0.304 0.000 1.148 277 L CA -0.535 54.187 54.840 -0.196 0.000 0.825 277 L CB 0.145 42.105 42.059 -0.165 0.000 1.117 277 L HN 0.286 nan 8.230 nan 0.000 0.456 278 I N 3.055 123.324 120.570 -0.502 0.000 2.353 278 I HA 0.190 4.358 4.170 -0.003 0.000 0.293 278 I C -0.071 175.632 176.117 -0.690 0.000 0.992 278 I CA -0.349 60.571 61.300 -0.632 0.000 1.268 278 I CB 0.920 38.426 38.000 -0.823 0.000 1.387 278 I HN 0.584 nan 8.210 nan 0.000 0.478 279 N N 4.968 123.208 118.700 -0.768 0.000 2.425 279 N HA 0.323 5.061 4.740 -0.003 0.000 0.268 279 N C -0.719 174.430 175.510 -0.602 0.000 0.991 279 N CA -0.312 52.223 53.050 -0.858 0.000 0.931 279 N CB 2.002 39.416 38.487 -1.787 0.000 1.130 279 N HN 0.584 nan 8.380 nan 0.000 0.493 280 T N -0.323 114.082 114.554 -0.248 0.000 2.815 280 T HA 0.383 4.731 4.350 -0.003 0.000 0.289 280 T C -0.462 174.133 174.700 -0.175 0.000 1.000 280 T CA -0.833 61.162 62.100 -0.176 0.000 0.958 280 T CB 1.071 69.901 68.868 -0.064 0.000 0.944 280 T HN 0.203 nan 8.240 nan 0.000 0.442 281 L N 4.607 125.754 121.223 -0.126 0.000 2.295 281 L HA 0.551 4.889 4.340 -0.003 0.000 0.281 281 L C -1.444 175.374 176.870 -0.087 0.000 1.018 281 L CA -1.073 53.762 54.840 -0.008 0.000 0.841 281 L CB -0.079 42.141 42.059 0.269 0.000 1.218 281 L HN 0.709 nan 8.230 nan 0.000 0.424 282 Y N 4.118 124.359 120.300 -0.099 0.000 2.301 282 Y HA 0.470 5.019 4.550 -0.003 0.000 0.325 282 Y C -0.093 175.911 175.900 0.174 0.000 1.203 282 Y CA 0.293 58.414 58.100 0.036 0.000 1.255 282 Y CB 0.950 39.358 38.460 -0.086 0.000 1.232 282 Y HN 0.437 nan 8.280 nan 0.000 0.501 283 F N 1.216 121.296 119.950 0.216 0.000 2.470 283 F HA 0.458 4.983 4.527 -0.004 0.000 0.329 283 F C 0.089 176.048 175.800 0.265 0.000 1.072 283 F CA -0.746 57.375 58.000 0.201 0.000 0.989 283 F CB 1.426 40.499 39.000 0.121 0.000 1.193 283 F HN 0.448 nan 8.300 nan 0.000 0.481 284 D N -0.429 120.212 120.400 0.401 0.000 2.713 284 D HA 0.200 4.838 4.640 -0.003 0.000 0.306 284 D C -1.529 174.855 176.300 0.139 0.000 1.299 284 D CA -0.472 53.712 54.000 0.307 0.000 0.823 284 D CB 1.463 42.504 40.800 0.402 0.000 1.353 284 D HN 0.500 nan 8.370 nan 0.000 0.447 285 N N -1.195 117.532 118.700 0.046 0.000 2.530 285 N HA 0.236 4.974 4.740 -0.003 0.000 0.283 285 N C 0.636 175.996 175.510 -0.249 0.000 1.238 285 N CA -0.334 52.708 53.050 -0.013 0.000 0.971 285 N CB 0.160 38.669 38.487 0.036 0.000 1.195 285 N HN 0.426 nan 8.380 nan 0.000 0.583 286 E N -1.608 118.410 120.200 -0.304 0.000 2.418 286 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 286 E C 0.147 176.298 176.600 -0.749 0.000 1.026 286 E CA 0.939 56.867 56.400 -0.786 0.000 0.862 286 E CB -0.581 28.680 29.700 -0.732 0.000 0.799 286 E HN 0.671 nan 8.360 nan 0.000 0.518 287 H N -0.556 118.367 119.070 -0.246 0.000 2.539 287 H HA 0.145 4.699 4.556 -0.004 0.000 0.267 287 H C -0.537 174.842 175.328 0.086 0.000 0.982 287 H CA 0.032 56.037 56.048 -0.071 0.000 1.146 287 H CB -0.113 29.638 29.762 -0.017 0.000 1.382 287 H HN 0.026 nan 8.280 nan 0.000 0.577 288 F N 0.212 120.207 119.950 0.075 0.000 3.090 288 F HA -0.312 4.212 4.527 -0.004 0.000 0.282 288 F C 1.219 177.177 175.800 0.263 0.000 0.923 288 F CA 0.401 58.493 58.000 0.155 0.000 0.977 288 F CB -1.657 37.359 39.000 0.026 0.000 0.954 288 F HN 0.424 nan 8.300 nan 0.000 0.695 289 E N 0.086 120.477 120.200 0.318 0.000 2.085 289 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 289 E C 2.134 178.917 176.600 0.306 0.000 0.994 289 E CA 1.531 58.087 56.400 0.261 0.000 0.801 289 E CB -0.113 29.686 29.700 0.165 0.000 0.743 289 E HN 0.575 nan 8.360 nan 0.000 0.453 290 L N 0.100 121.549 121.223 0.377 0.000 2.056 290 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 290 L C 2.609 179.839 176.870 0.599 0.000 1.078 290 L CA 1.181 56.282 54.840 0.434 0.000 0.749 290 L CB -0.536 41.772 42.059 0.415 0.000 0.901 290 L HN 0.215 nan 8.230 nan 0.000 0.433 291 Y N 1.496 122.149 120.300 0.588 0.000 2.145 291 Y HA -0.273 4.274 4.550 -0.004 0.000 0.286 291 Y C 2.499 178.519 175.900 0.199 0.000 1.145 291 Y CA 1.746 60.062 58.100 0.360 0.000 1.148 291 Y CB -0.345 38.217 38.460 0.170 0.000 0.981 291 Y HN 0.182 nan 8.280 nan 0.000 0.507 292 N N 0.839 119.626 118.700 0.145 0.000 2.061 292 N HA -0.197 4.541 4.740 -0.003 0.000 0.193 292 N C 1.394 176.897 175.510 -0.013 0.000 1.030 292 N CA 1.815 54.857 53.050 -0.012 0.000 0.856 292 N CB -0.658 37.905 38.487 0.126 0.000 1.023 292 N HN 0.481 nan 8.380 nan 0.000 0.424 293 D N 0.316 120.773 120.400 0.095 0.000 2.144 293 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 293 D C 1.888 178.239 176.300 0.086 0.000 0.984 293 D CA 0.973 55.029 54.000 0.095 0.000 0.834 293 D CB -0.131 40.753 40.800 0.140 0.000 0.955 293 D HN 0.176 nan 8.370 nan 0.000 0.465 294 K N 0.413 120.890 120.400 0.128 0.000 2.097 294 K HA -0.063 4.255 4.320 -0.003 0.000 0.205 294 K C 1.815 178.444 176.600 0.047 0.000 1.050 294 K CA 0.492 56.869 56.287 0.151 0.000 0.938 294 K CB -0.378 32.314 32.500 0.320 0.000 0.718 294 K HN 0.043 nan 8.250 nan 0.000 0.442 295 L N 0.162 121.323 121.223 -0.104 0.000 2.131 295 L HA 0.122 4.460 4.340 -0.003 0.000 0.206 295 L C 1.716 178.528 176.870 -0.097 0.000 1.087 295 L CA 1.490 56.225 54.840 -0.175 0.000 0.767 295 L CB -0.183 41.614 42.059 -0.437 0.000 0.917 295 L HN 0.204 nan 8.230 nan 0.000 0.441 296 L N -1.087 120.091 121.223 -0.074 0.000 2.270 296 L HA 0.036 4.374 4.340 -0.003 0.000 0.210 296 L C 0.872 177.742 176.870 -0.001 0.000 1.104 296 L CA 0.276 55.094 54.840 -0.036 0.000 0.804 296 L CB -0.079 41.963 42.059 -0.029 0.000 0.937 296 L HN 0.226 nan 8.230 nan 0.000 0.450 297 K N 1.223 121.634 120.400 0.020 0.000 3.239 297 K HA -0.098 4.220 4.320 -0.003 0.000 0.266 297 K C -0.987 175.635 176.600 0.037 0.000 1.217 297 K CA 0.178 56.489 56.287 0.039 0.000 0.797 297 K CB -1.335 31.185 32.500 0.033 0.000 1.377 297 K HN 0.211 nan 8.250 nan 0.000 0.518 298 L N 0.272 121.523 121.223 0.046 0.000 2.330 298 L HA 0.395 4.733 4.340 -0.003 0.000 0.271 298 L C 1.516 178.424 176.870 0.064 0.000 1.013 298 L CA 0.263 55.131 54.840 0.047 0.000 0.816 298 L CB 1.466 43.552 42.059 0.044 0.000 1.287 298 L HN 0.470 nan 8.230 nan 0.000 0.435 299 N N 1.187 119.921 118.700 0.057 0.000 2.735 299 N HA -0.273 4.465 4.740 -0.003 0.000 0.248 299 N C 0.747 176.302 175.510 0.074 0.000 1.083 299 N CA 0.986 54.077 53.050 0.068 0.000 0.703 299 N CB -1.963 36.578 38.487 0.090 0.000 1.005 299 N HN 0.811 nan 8.380 nan 0.000 0.550 300 S N -3.043 112.691 115.700 0.057 0.000 2.723 300 S HA -0.086 4.382 4.470 -0.003 0.000 0.261 300 S C 1.528 176.180 174.600 0.087 0.000 1.294 300 S CA 1.810 60.043 58.200 0.054 0.000 1.467 300 S CB -2.022 61.199 63.200 0.035 0.000 1.849 300 S HN 2.753 nan 8.310 nan 0.000 0.672 301 A N -0.253 122.632 122.820 0.108 0.000 2.416 301 A HA -0.038 4.280 4.320 -0.003 0.000 0.293 301 A C -1.646 176.024 177.584 0.142 0.000 1.452 301 A CA 0.732 52.855 52.037 0.143 0.000 0.738 301 A CB -1.471 17.616 19.000 0.145 0.000 1.123 301 A HN 0.518 nan 8.150 nan 0.000 0.389 302 P HA 0.448 nan 4.420 nan 0.000 0.274 302 P C 0.471 177.812 177.300 0.068 0.000 1.231 302 P CA 0.581 63.702 63.100 0.035 0.000 0.790 302 P CB 0.902 32.527 31.700 -0.126 0.000 0.951 303 T N -0.419 114.121 114.554 -0.024 0.000 2.932 303 T HA 0.730 5.078 4.350 -0.003 0.000 0.289 303 T C -0.915 173.765 174.700 -0.032 0.000 1.039 303 T CA -0.853 61.181 62.100 -0.110 0.000 1.024 303 T CB 1.122 69.869 68.868 -0.201 0.000 1.090 303 T HN 0.267 nan 8.240 nan 0.000 0.496 304 L N 1.616 122.845 121.223 0.011 0.000 2.436 304 L HA 0.779 5.117 4.340 -0.003 0.000 0.268 304 L C -0.675 176.218 176.870 0.038 0.000 0.974 304 L CA -0.561 54.277 54.840 -0.002 0.000 0.826 304 L CB 1.760 43.821 42.059 0.003 0.000 1.291 304 L HN 1.078 nan 8.230 nan 0.000 0.406 305 R N 4.099 124.564 120.500 -0.059 0.000 2.739 305 R HA 0.675 5.013 4.340 -0.003 0.000 0.271 305 R C -1.930 174.405 176.300 0.058 0.000 1.010 305 R CA -1.022 55.045 56.100 -0.055 0.000 0.897 305 R CB 1.336 31.289 30.300 -0.579 0.000 1.236 305 R HN 0.568 nan 8.270 nan 0.000 0.466 306 L N 1.761 123.112 121.223 0.212 0.000 2.289 306 L HA 0.577 4.915 4.340 -0.003 0.000 0.285 306 L C 0.064 177.090 176.870 0.259 0.000 1.049 306 L CA -0.677 54.316 54.840 0.256 0.000 0.804 306 L CB 1.449 43.740 42.059 0.388 0.000 1.195 306 L HN 0.611 nan 8.230 nan 0.000 0.428 307 R N 3.442 124.116 120.500 0.290 0.000 2.575 307 R HA 0.580 4.918 4.340 -0.003 0.000 0.293 307 R C -1.958 174.619 176.300 0.461 0.000 0.983 307 R CA -0.582 55.659 56.100 0.235 0.000 0.887 307 R CB 1.733 32.102 30.300 0.116 0.000 1.184 307 R HN 0.664 nan 8.270 nan 0.000 0.445 308 W N 0.975 122.324 121.300 0.081 0.000 3.137 308 W HA 0.530 5.188 4.660 -0.004 0.000 0.324 308 W C -1.801 174.739 176.519 0.034 0.000 1.253 308 W CA -0.871 56.524 57.345 0.083 0.000 1.183 308 W CB 1.083 30.571 29.460 0.046 0.000 1.424 308 W HN 0.270 nan 8.180 nan 0.000 0.566 309 T N 2.401 117.048 114.554 0.154 0.000 2.895 309 T HA 0.676 5.024 4.350 -0.003 0.000 0.283 309 T C 0.462 175.217 174.700 0.091 0.000 1.014 309 T CA 0.858 62.955 62.100 -0.005 0.000 1.037 309 T CB 0.950 69.831 68.868 0.022 0.000 1.006 309 T HN 1.569 nan 8.240 nan 0.000 0.468 310 G N 1.929 110.729 108.800 0.001 0.000 2.698 310 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.233 310 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.233 310 G C -0.495 174.502 174.900 0.161 0.000 1.352 310 G CA -0.605 44.532 45.100 0.061 0.000 0.879 310 G HN 0.824 nan 8.290 nan 0.000 0.567 311 Q N -0.525 119.367 119.800 0.153 0.000 2.279 311 Q HA 0.408 4.745 4.340 -0.003 0.000 0.256 311 Q C 1.574 177.705 176.000 0.219 0.000 0.937 311 Q CA -0.709 55.205 55.803 0.185 0.000 0.933 311 Q CB 1.076 29.875 28.738 0.103 0.000 1.189 311 Q HN 0.683 nan 8.270 nan 0.000 0.417 312 L N 3.488 124.882 121.223 0.286 0.000 2.263 312 L HA -0.225 4.113 4.340 -0.003 0.000 0.216 312 L C 1.708 178.592 176.870 0.024 0.000 1.111 312 L CA 1.868 56.753 54.840 0.076 0.000 0.773 312 L CB -0.244 41.796 42.059 -0.033 0.000 0.906 312 L HN 0.639 nan 8.230 nan 0.000 0.439 313 S N -0.907 114.829 115.700 0.059 0.000 2.383 313 S HA -0.121 4.347 4.470 -0.003 0.000 0.227 313 S C 1.269 175.885 174.600 0.027 0.000 1.026 313 S CA 1.196 59.417 58.200 0.036 0.000 0.981 313 S CB -0.363 62.862 63.200 0.041 0.000 0.818 313 S HN 0.516 nan 8.310 nan 0.000 0.472 314 D N 1.353 121.777 120.400 0.041 0.000 2.338 314 D HA 0.079 4.717 4.640 -0.003 0.000 0.239 314 D C -0.178 176.135 176.300 0.022 0.000 1.095 314 D CA 0.206 54.226 54.000 0.033 0.000 0.888 314 D CB -0.172 40.655 40.800 0.045 0.000 0.899 314 D HN 0.394 nan 8.370 nan 0.000 0.525 315 K N 0.623 121.025 120.400 0.004 0.000 3.393 315 K HA -0.129 4.189 4.320 -0.003 0.000 0.272 315 K C -2.292 174.296 176.600 -0.020 0.000 1.004 315 K CA 0.082 56.356 56.287 -0.022 0.000 0.764 315 K CB -1.316 31.174 32.500 -0.016 0.000 1.373 315 K HN 0.313 nan 8.250 nan 0.000 0.458 316 P HA 0.116 nan 4.420 nan 0.000 0.274 316 P C -0.261 177.015 177.300 -0.040 0.000 1.256 316 P CA -0.187 62.933 63.100 0.034 0.000 0.795 316 P CB 0.609 32.401 31.700 0.153 0.000 1.038 317 D N 0.358 120.741 120.400 -0.028 0.000 2.382 317 D HA 0.252 4.890 4.640 -0.003 0.000 0.245 317 D C 0.182 176.327 176.300 -0.257 0.000 1.120 317 D CA 0.523 54.402 54.000 -0.203 0.000 0.890 317 D CB 0.492 41.186 40.800 -0.177 0.000 1.201 317 D HN 0.236 nan 8.370 nan 0.000 0.433 318 I N 2.129 122.394 120.570 -0.509 0.000 2.436 318 I HA 0.269 4.437 4.170 -0.003 0.000 0.289 318 I C -0.605 175.130 176.117 -0.637 0.000 1.010 318 I CA -0.760 60.311 61.300 -0.381 0.000 1.098 318 I CB 0.994 38.733 38.000 -0.434 0.000 1.266 318 I HN 0.065 nan 8.210 nan 0.000 0.434 319 F N 6.354 126.281 119.950 -0.039 0.000 2.443 319 F HA 0.505 5.030 4.527 -0.004 0.000 0.335 319 F C -0.246 175.498 175.800 -0.093 0.000 1.104 319 F CA -0.886 57.065 58.000 -0.081 0.000 1.013 319 F CB 1.530 40.496 39.000 -0.056 0.000 1.136 319 F HN 0.212 nan 8.300 nan 0.000 0.470 320 L N 3.612 124.834 121.223 -0.002 0.000 2.305 320 L HA 0.505 4.843 4.340 -0.003 0.000 0.284 320 L C -0.919 175.918 176.870 -0.055 0.000 1.013 320 L CA -0.340 54.468 54.840 -0.054 0.000 0.819 320 L CB 0.994 42.967 42.059 -0.142 0.000 1.227 320 L HN 0.626 nan 8.230 nan 0.000 0.417 321 E N 4.651 124.814 120.200 -0.061 0.000 2.246 321 E HA 0.357 4.705 4.350 -0.003 0.000 0.266 321 E C -1.386 175.150 176.600 -0.107 0.000 0.880 321 E CA -0.811 55.542 56.400 -0.078 0.000 0.762 321 E CB 2.426 32.085 29.700 -0.068 0.000 1.180 321 E HN 0.387 nan 8.360 nan 0.000 0.416 322 K N 3.058 123.382 120.400 -0.127 0.000 2.307 322 K HA 0.319 4.637 4.320 -0.003 0.000 0.263 322 K C -1.134 175.377 176.600 -0.149 0.000 0.973 322 K CA -0.631 55.560 56.287 -0.160 0.000 0.846 322 K CB 1.163 33.520 32.500 -0.238 0.000 1.100 322 K HN 0.295 nan 8.250 nan 0.000 0.438 323 K N 2.871 123.191 120.400 -0.134 0.000 2.358 323 K HA 0.331 4.649 4.320 -0.003 0.000 0.260 323 K C -1.568 175.000 176.600 -0.053 0.000 0.956 323 K CA -0.458 55.759 56.287 -0.117 0.000 0.834 323 K CB 1.749 34.130 32.500 -0.197 0.000 1.102 323 K HN 0.591 nan 8.250 nan 0.000 0.431 324 T N 3.826 118.408 114.554 0.047 0.000 2.881 324 T HA 0.206 4.554 4.350 -0.003 0.000 0.290 324 T C -1.018 173.872 174.700 0.317 0.000 1.000 324 T CA -0.731 61.448 62.100 0.132 0.000 0.978 324 T CB 1.166 70.040 68.868 0.010 0.000 0.997 324 T HN 0.469 nan 8.240 nan 0.000 0.443 325 L N 5.171 126.611 121.223 0.362 0.000 2.433 325 L HA 0.425 4.763 4.340 -0.003 0.000 0.284 325 L C -0.485 176.359 176.870 -0.043 0.000 1.120 325 L CA 0.166 55.011 54.840 0.008 0.000 0.879 325 L CB -1.025 40.898 42.059 -0.228 0.000 1.232 325 L HN 0.569 nan 8.230 nan 0.000 0.454 335 E N 0.648 120.733 120.200 -0.191 0.000 2.278 335 E HA 0.675 5.023 4.350 -0.003 0.000 0.272 335 E C -1.169 175.343 176.600 -0.146 0.000 0.890 335 E CA -0.876 55.446 56.400 -0.130 0.000 0.770 335 E CB 0.632 30.323 29.700 -0.014 0.000 1.212 335 E HN 0.499 nan 8.360 nan 0.000 0.415 336 F N 1.935 121.878 119.950 -0.012 0.000 2.495 336 F HA 0.395 4.919 4.527 -0.004 0.000 0.365 336 F C 0.736 176.513 175.800 -0.038 0.000 1.090 336 F CA -0.017 57.967 58.000 -0.027 0.000 1.235 336 F CB 1.491 40.474 39.000 -0.028 0.000 1.119 336 F HN 0.557 nan 8.300 nan 0.000 0.562 337 D N 3.372 123.876 120.400 0.172 0.000 2.217 337 D HA 0.398 5.036 4.640 -0.003 0.000 0.243 337 D C -1.572 174.737 176.300 0.015 0.000 1.054 337 D CA -0.477 53.557 54.000 0.057 0.000 0.838 337 D CB 1.316 42.128 40.800 0.019 0.000 1.162 337 D HN 0.366 nan 8.370 nan 0.000 0.472 338 L N 3.235 124.441 121.223 -0.029 0.000 2.325 338 L HA 0.522 4.860 4.340 -0.003 0.000 0.281 338 L C -0.757 176.063 176.870 -0.084 0.000 1.004 338 L CA -0.186 54.613 54.840 -0.069 0.000 0.823 338 L CB 1.902 43.910 42.059 -0.084 0.000 1.236 338 L HN 0.342 nan 8.230 nan 0.000 0.415 339 T N 5.094 119.587 114.554 -0.102 0.000 2.758 339 T HA 0.397 4.745 4.350 -0.003 0.000 0.285 339 T C -0.605 174.025 174.700 -0.116 0.000 0.981 339 T CA -0.469 61.566 62.100 -0.110 0.000 0.965 339 T CB 0.736 69.532 68.868 -0.120 0.000 0.927 339 T HN 0.472 nan 8.240 nan 0.000 0.448 340 K N 4.375 124.707 120.400 -0.113 0.000 2.463 340 K HA 0.584 4.902 4.320 -0.003 0.000 0.255 340 K C -1.413 175.122 176.600 -0.107 0.000 0.942 340 K CA -0.674 55.562 56.287 -0.086 0.000 0.814 340 K CB 1.026 33.481 32.500 -0.076 0.000 1.122 340 K HN 0.510 nan 8.250 nan 0.000 0.425 341 L N 3.281 124.427 121.223 -0.128 0.000 2.346 341 L HA 0.412 4.750 4.340 -0.003 0.000 0.274 341 L C -0.345 176.443 176.870 -0.138 0.000 1.007 341 L CA -0.931 53.751 54.840 -0.263 0.000 0.818 341 L CB 2.112 43.874 42.059 -0.496 0.000 1.284 341 L HN 0.626 nan 8.230 nan 0.000 0.424 342 Q N 3.136 122.847 119.800 -0.148 0.000 2.278 342 Q HA 0.557 4.895 4.340 -0.003 0.000 0.257 342 Q C -1.534 174.333 176.000 -0.221 0.000 0.928 342 Q CA -0.454 55.177 55.803 -0.287 0.000 0.932 342 Q CB 1.311 29.910 28.738 -0.232 0.000 1.221 342 Q HN 0.545 nan 8.270 nan 0.000 0.434 343 L N 4.177 125.165 121.223 -0.392 0.000 2.333 343 L HA 0.472 4.810 4.340 -0.003 0.000 0.280 343 L C -0.383 176.167 176.870 -0.533 0.000 1.004 343 L CA -1.146 53.374 54.840 -0.533 0.000 0.820 343 L CB 1.575 43.257 42.059 -0.627 0.000 1.247 343 L HN 0.497 nan 8.230 nan 0.000 0.416 344 K N 2.596 122.640 120.400 -0.593 0.000 2.401 344 K HA 0.006 4.324 4.320 -0.003 0.000 0.278 344 K C 0.674 177.095 176.600 -0.298 0.000 1.018 344 K CA 0.144 56.258 56.287 -0.288 0.000 0.981 344 K CB 1.137 33.634 32.500 -0.005 0.000 0.933 344 K HN 0.573 nan 8.250 nan 0.000 0.477 345 Q N 3.242 122.891 119.800 -0.252 0.000 2.112 345 Q HA -0.233 4.105 4.340 -0.003 0.000 0.206 345 Q C 1.321 177.192 176.000 -0.215 0.000 0.987 345 Q CA 2.007 57.624 55.803 -0.310 0.000 0.858 345 Q CB 0.141 28.764 28.738 -0.191 0.000 0.905 345 Q HN 0.580 nan 8.270 nan 0.000 0.420 346 K N -1.262 119.065 120.400 -0.121 0.000 2.486 346 K HA -0.068 4.250 4.320 -0.003 0.000 0.194 346 K C 0.814 177.236 176.600 -0.297 0.000 1.033 346 K CA 0.717 56.905 56.287 -0.166 0.000 1.004 346 K CB 0.070 32.444 32.500 -0.210 0.000 0.798 346 K HN 0.164 nan 8.250 nan 0.000 0.495 347 F N 1.058 120.848 119.950 -0.267 0.000 2.749 347 F HA 0.290 4.815 4.527 -0.004 0.000 0.300 347 F C 1.634 177.285 175.800 -0.248 0.000 1.103 347 F CA -0.313 57.532 58.000 -0.259 0.000 1.342 347 F CB 0.011 38.718 39.000 -0.488 0.000 1.098 347 F HN -0.122 nan 8.300 nan 0.000 0.586 348 I N 0.078 120.520 120.570 -0.214 0.000 2.226 348 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 348 I C 2.063 178.126 176.117 -0.090 0.000 1.100 348 I CA 1.072 62.184 61.300 -0.313 0.000 1.374 348 I CB -0.380 37.096 38.000 -0.874 0.000 1.057 348 I HN 0.114 nan 8.210 nan 0.000 0.413 349 N N 1.227 119.965 118.700 0.065 0.000 2.069 349 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 349 N C 1.922 177.549 175.510 0.194 0.000 1.031 349 N CA 1.769 54.969 53.050 0.250 0.000 0.852 349 N CB -0.850 37.886 38.487 0.415 0.000 1.018 349 N HN 0.430 nan 8.380 nan 0.000 0.423 350 G N -0.047 108.852 108.800 0.165 0.000 2.418 350 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 350 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 350 G C 1.447 176.443 174.900 0.160 0.000 1.158 350 G CA 0.241 45.443 45.100 0.170 0.000 0.771 350 G HN 0.279 nan 8.290 nan 0.000 0.545 351 F N 1.969 121.931 119.950 0.021 0.000 2.146 351 F HA 0.018 4.543 4.527 -0.003 0.000 0.298 351 F C 2.436 178.211 175.800 -0.042 0.000 1.096 351 F CA 1.654 59.659 58.000 0.008 0.000 1.275 351 F CB -0.021 38.969 39.000 -0.016 0.000 1.008 351 F HN 0.227 nan 8.300 nan 0.000 0.480 352 I N -3.773 116.755 120.570 -0.069 0.000 3.427 352 I HA 0.035 4.203 4.170 -0.003 0.000 0.288 352 I C 1.314 177.261 176.117 -0.283 0.000 1.249 352 I CA 0.955 62.114 61.300 -0.236 0.000 1.421 352 I CB -0.552 37.330 38.000 -0.196 0.000 1.086 352 I HN 0.052 nan 8.210 nan 0.000 0.448 353 F N 1.409 121.419 119.950 0.101 0.000 2.653 353 F HA 0.285 4.810 4.527 -0.004 0.000 0.288 353 F C 1.622 177.444 175.800 0.037 0.000 1.121 353 F CA -0.016 58.029 58.000 0.076 0.000 1.384 353 F CB 0.454 39.507 39.000 0.089 0.000 1.115 353 F HN -0.034 nan 8.300 nan 0.000 0.599 354 E N -0.175 120.128 120.200 0.173 0.000 2.693 354 E HA 0.220 4.568 4.350 -0.003 0.000 0.214 354 E C 1.131 177.755 176.600 0.040 0.000 0.990 354 E CA 0.181 56.648 56.400 0.111 0.000 1.047 354 E CB 0.948 30.720 29.700 0.120 0.000 1.039 354 E HN 0.291 nan 8.360 nan 0.000 0.475 355 G N 2.238 111.023 108.800 -0.026 0.000 2.233 355 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.270 355 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.270 355 G C -0.074 174.802 174.900 -0.039 0.000 1.011 355 G CA 0.612 45.668 45.100 -0.075 0.000 0.762 355 G HN 0.349 nan 8.290 nan 0.000 0.511 356 D N -0.047 120.359 120.400 0.010 0.000 2.458 356 D HA 0.177 4.815 4.640 -0.003 0.000 0.243 356 D C 1.362 177.729 176.300 0.111 0.000 1.146 356 D CA 0.172 54.223 54.000 0.085 0.000 0.877 356 D CB 0.448 41.342 40.800 0.157 0.000 1.176 356 D HN 0.379 nan 8.370 nan 0.000 0.461 357 K N 2.862 123.313 120.400 0.085 0.000 2.358 357 K HA 0.009 4.327 4.320 -0.003 0.000 0.197 357 K C 1.680 178.298 176.600 0.030 0.000 1.025 357 K CA -0.112 56.209 56.287 0.058 0.000 1.104 357 K CB 0.596 33.105 32.500 0.014 0.000 0.855 357 K HN 0.429 nan 8.250 nan 0.000 0.531 358 K N 0.452 120.909 120.400 0.094 0.000 2.155 358 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 358 K C 1.809 178.403 176.600 -0.009 0.000 1.052 358 K CA 0.887 57.215 56.287 0.068 0.000 0.948 358 K CB -0.250 32.344 32.500 0.156 0.000 0.728 358 K HN -0.001 nan 8.250 nan 0.000 0.448 359 F N 2.988 122.849 119.950 -0.148 0.000 2.113 359 F HA -0.083 4.442 4.527 -0.004 0.000 0.297 359 F C 2.400 177.841 175.800 -0.597 0.000 1.103 359 F CA 1.572 59.255 58.000 -0.529 0.000 1.248 359 F CB -0.157 38.485 39.000 -0.597 0.000 0.999 359 F HN -0.039 nan 8.300 nan 0.000 0.475 360 K N 0.488 120.444 120.400 -0.740 0.000 2.020 360 K HA -0.268 4.050 4.320 -0.003 0.000 0.212 360 K C 1.986 178.178 176.600 -0.680 0.000 1.050 360 K CA 2.287 57.863 56.287 -1.186 0.000 0.929 360 K CB -0.367 31.590 32.500 -0.906 0.000 0.714 360 K HN 0.410 nan 8.250 nan 0.000 0.443 361 E N 0.354 120.319 120.200 -0.392 0.000 2.038 361 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 361 E C 2.297 178.738 176.600 -0.265 0.000 1.000 361 E CA 1.776 58.026 56.400 -0.251 0.000 0.803 361 E CB -0.046 29.572 29.700 -0.138 0.000 0.750 361 E HN 0.431 nan 8.360 nan 0.000 0.448 362 Q N -0.097 119.522 119.800 -0.301 0.000 2.124 362 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 362 Q C 2.228 178.014 176.000 -0.355 0.000 0.977 362 Q CA 1.605 57.242 55.803 -0.276 0.000 0.850 362 Q CB -0.087 28.503 28.738 -0.246 0.000 0.901 362 Q HN 0.222 nan 8.270 nan 0.000 0.429 363 T N 1.307 115.521 114.554 -0.567 0.000 2.737 363 T HA -0.073 4.275 4.350 -0.003 0.000 0.265 363 T C 1.865 176.391 174.700 -0.290 0.000 1.038 363 T CA 0.827 62.615 62.100 -0.519 0.000 1.144 363 T CB -0.152 68.262 68.868 -0.758 0.000 0.866 363 T HN 0.157 nan 8.240 nan 0.000 0.434 364 L N 0.699 121.758 121.223 -0.273 0.000 2.056 364 L HA -0.063 4.274 4.340 -0.003 0.000 0.207 364 L C 2.684 179.480 176.870 -0.125 0.000 1.078 364 L CA 1.287 56.034 54.840 -0.156 0.000 0.749 364 L CB -0.435 41.541 42.059 -0.139 0.000 0.901 364 L HN 0.214 nan 8.230 nan 0.000 0.433 365 K N 0.636 120.952 120.400 -0.141 0.000 2.009 365 K HA -0.259 4.059 4.320 -0.003 0.000 0.210 365 K C 2.180 178.727 176.600 -0.089 0.000 1.049 365 K CA 1.721 57.947 56.287 -0.102 0.000 0.929 365 K CB 0.072 32.513 32.500 -0.098 0.000 0.714 365 K HN 0.005 nan 8.250 nan 0.000 0.440 366 K N 0.712 121.046 120.400 -0.109 0.000 2.032 366 K HA -0.076 4.242 4.320 -0.003 0.000 0.209 366 K C 2.006 178.564 176.600 -0.070 0.000 1.048 366 K CA 1.373 57.608 56.287 -0.086 0.000 0.927 366 K CB -0.148 32.292 32.500 -0.100 0.000 0.712 366 K HN 0.148 nan 8.250 nan 0.000 0.441 367 L N 0.568 121.744 121.223 -0.079 0.000 2.141 367 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 367 L C 2.459 179.303 176.870 -0.043 0.000 1.094 367 L CA 1.190 55.996 54.840 -0.056 0.000 0.763 367 L CB -0.306 41.721 42.059 -0.054 0.000 0.908 367 L HN 0.202 nan 8.230 nan 0.000 0.437 368 K N 0.526 120.897 120.400 -0.048 0.000 2.097 368 K HA -0.188 4.130 4.320 -0.003 0.000 0.205 368 K C 1.851 178.432 176.600 -0.032 0.000 1.050 368 K CA 1.341 57.606 56.287 -0.037 0.000 0.938 368 K CB 0.093 32.569 32.500 -0.039 0.000 0.718 368 K HN 0.326 nan 8.250 nan 0.000 0.442 369 E N 0.150 120.329 120.200 -0.035 0.000 2.110 369 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 369 E C 1.717 178.302 176.600 -0.024 0.000 0.988 369 E CA 1.547 57.930 56.400 -0.029 0.000 0.804 369 E CB 0.090 29.771 29.700 -0.031 0.000 0.745 369 E HN 0.389 nan 8.360 nan 0.000 0.458 370 S N -1.222 114.462 115.700 -0.026 0.000 2.593 370 S HA 0.229 4.697 4.470 -0.003 0.000 0.217 370 S C 1.387 175.977 174.600 -0.017 0.000 0.966 370 S CA 0.201 58.389 58.200 -0.021 0.000 0.914 370 S CB 0.900 64.087 63.200 -0.022 0.000 0.776 370 S HN 0.346 nan 8.310 nan 0.000 0.523 371 G N 0.563 109.352 108.800 -0.018 0.000 2.159 371 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.170 371 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.170 371 G C 0.022 174.914 174.900 -0.013 0.000 1.007 371 G CA -0.258 44.834 45.100 -0.014 0.000 0.672 371 G HN 0.486 nan 8.290 nan 0.000 0.507 372 T N 1.928 116.473 114.554 -0.016 0.000 2.908 372 T HA 0.471 4.819 4.350 -0.003 0.000 0.301 372 T C 1.126 175.819 174.700 -0.012 0.000 1.019 372 T CA 0.683 62.774 62.100 -0.014 0.000 1.152 372 T CB 1.098 69.955 68.868 -0.017 0.000 0.966 372 T HN 1.481 nan 8.240 nan 0.000 0.540 373 A N 3.541 126.356 122.820 -0.009 0.000 2.531 373 A HA 0.431 4.749 4.320 -0.003 0.000 0.236 373 A C 1.805 179.385 177.584 -0.007 0.000 1.062 373 A CA -0.000 52.032 52.037 -0.007 0.000 0.760 373 A CB -0.236 18.761 19.000 -0.005 0.000 0.995 373 A HN 1.028 nan 8.150 nan 0.000 0.501 374 G N 2.000 110.796 108.800 -0.007 0.000 2.547 374 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.221 374 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.221 374 G C 1.535 176.433 174.900 -0.003 0.000 1.140 374 G CA 1.340 46.437 45.100 -0.006 0.000 0.760 374 G HN 0.988 nan 8.290 nan 0.000 0.583 375 R N -0.003 120.496 120.500 -0.002 0.000 2.120 375 R HA -0.012 4.326 4.340 -0.003 0.000 0.234 375 R C 1.699 177.999 176.300 -0.001 0.000 1.123 375 R CA 1.601 57.701 56.100 -0.001 0.000 0.975 375 R CB -0.500 29.800 30.300 -0.001 0.000 0.866 375 R HN 0.178 nan 8.270 nan 0.000 0.446 376 D N 1.335 121.733 120.400 -0.002 0.000 2.123 376 D HA -0.025 4.613 4.640 -0.003 0.000 0.200 376 D C 2.203 178.504 176.300 0.002 0.000 0.976 376 D CA 0.907 54.905 54.000 -0.003 0.000 0.831 376 D CB -0.135 40.661 40.800 -0.006 0.000 0.974 376 D HN 0.185 nan 8.370 nan 0.000 0.469 377 L N 0.991 122.215 121.223 0.000 0.000 2.042 377 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 377 L C 2.492 179.371 176.870 0.015 0.000 1.076 377 L CA 1.115 55.957 54.840 0.003 0.000 0.749 377 L CB -0.328 41.727 42.059 -0.008 0.000 0.893 377 L HN 0.008 nan 8.230 nan 0.000 0.432 378 E N 0.423 120.629 120.200 0.010 0.000 2.106 378 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 378 E C 2.263 178.876 176.600 0.023 0.000 0.984 378 E CA 1.074 57.484 56.400 0.016 0.000 0.806 378 E CB 0.142 29.847 29.700 0.009 0.000 0.750 378 E HN 0.254 nan 8.360 nan 0.000 0.458 379 R N 0.366 120.875 120.500 0.014 0.000 2.075 379 R HA -0.115 4.223 4.340 -0.003 0.000 0.232 379 R C 2.463 178.771 176.300 0.013 0.000 1.126 379 R CA 0.942 57.046 56.100 0.007 0.000 0.963 379 R CB -0.682 29.615 30.300 -0.005 0.000 0.858 379 R HN 0.168 nan 8.270 nan 0.000 0.435 380 L N 1.218 122.455 121.223 0.025 0.000 2.012 380 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 380 L C 2.077 179.047 176.870 0.168 0.000 1.073 380 L CA 2.397 57.267 54.840 0.049 0.000 0.748 380 L CB -0.867 41.239 42.059 0.079 0.000 0.891 380 L HN 0.420 nan 8.230 nan 0.000 0.431 381 E N -0.522 119.772 120.200 0.157 0.000 2.077 381 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 381 E C 1.978 178.674 176.600 0.159 0.000 0.989 381 E CA 1.682 58.192 56.400 0.183 0.000 0.800 381 E CB -0.168 29.581 29.700 0.081 0.000 0.746 381 E HN 0.666 nan 8.360 nan 0.000 0.452 382 E N 0.174 120.427 120.200 0.088 0.000 2.077 382 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 382 E C 1.788 178.425 176.600 0.061 0.000 0.989 382 E CA 1.217 57.656 56.400 0.065 0.000 0.800 382 E CB -0.024 29.694 29.700 0.030 0.000 0.746 382 E HN 0.338 nan 8.360 nan 0.000 0.452 383 D N 0.279 120.692 120.400 0.022 0.000 2.092 383 D HA -0.169 4.469 4.640 -0.003 0.000 0.193 383 D C 1.682 177.974 176.300 -0.014 0.000 0.994 383 D CA 1.035 55.003 54.000 -0.054 0.000 0.828 383 D CB -0.424 40.278 40.800 -0.163 0.000 0.963 383 D HN 0.114 nan 8.370 nan 0.000 0.450 384 F N 1.273 121.261 119.950 0.063 0.000 2.095 384 F HA -0.205 4.320 4.527 -0.004 0.000 0.298 384 F C 2.779 178.698 175.800 0.198 0.000 1.104 384 F CA 1.280 59.378 58.000 0.163 0.000 1.232 384 F CB -0.243 38.843 39.000 0.142 0.000 0.987 384 F HN -0.112 nan 8.300 nan 0.000 0.475 385 S N -0.518 115.366 115.700 0.306 0.000 2.383 385 S HA -0.223 4.244 4.470 -0.003 0.000 0.227 385 S C 1.853 176.530 174.600 0.129 0.000 1.026 385 S CA 1.385 59.693 58.200 0.181 0.000 0.981 385 S CB -0.494 62.778 63.200 0.119 0.000 0.818 385 S HN 0.585 nan 8.310 nan 0.000 0.472 386 E N 1.571 121.832 120.200 0.102 0.000 2.077 386 E HA -0.113 4.234 4.350 -0.003 0.000 0.193 386 E C 1.879 178.531 176.600 0.088 0.000 0.989 386 E CA 1.188 57.627 56.400 0.064 0.000 0.800 386 E CB -0.444 29.262 29.700 0.009 0.000 0.746 386 E HN 0.490 nan 8.360 nan 0.000 0.452 387 I N 0.685 121.315 120.570 0.101 0.000 2.202 387 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 387 I C 2.946 179.151 176.117 0.147 0.000 1.091 387 I CA 1.528 62.906 61.300 0.131 0.000 1.368 387 I CB -0.371 37.699 38.000 0.116 0.000 1.058 387 I HN 0.303 nan 8.210 nan 0.000 0.410 388 Q N 0.936 120.796 119.800 0.101 0.000 2.124 388 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 388 Q C 1.974 177.936 176.000 -0.063 0.000 0.977 388 Q CA 1.551 57.252 55.803 -0.170 0.000 0.850 388 Q CB 0.093 28.593 28.738 -0.397 0.000 0.901 388 Q HN 0.449 nan 8.270 nan 0.000 0.429 389 N N -0.145 118.574 118.700 0.030 0.000 2.188 389 N HA -0.138 4.600 4.740 -0.003 0.000 0.184 389 N C 1.402 176.966 175.510 0.090 0.000 1.018 389 N CA 0.801 53.879 53.050 0.046 0.000 0.858 389 N CB -0.380 38.146 38.487 0.065 0.000 0.989 389 N HN 0.236 nan 8.380 nan 0.000 0.426 390 F N 1.973 121.906 119.950 -0.030 0.000 2.126 390 F HA -0.059 4.466 4.527 -0.004 0.000 0.299 390 F C 2.103 177.887 175.800 -0.026 0.000 1.096 390 F CA 1.016 59.002 58.000 -0.024 0.000 1.255 390 F CB -0.378 38.601 39.000 -0.036 0.000 0.997 390 F HN -0.076 nan 8.300 nan 0.000 0.479 391 I N -0.244 120.278 120.570 -0.080 0.000 2.179 391 I HA -0.323 3.845 4.170 -0.003 0.000 0.242 391 I C 2.399 178.453 176.117 -0.105 0.000 1.088 391 I CA 1.527 62.737 61.300 -0.149 0.000 1.357 391 I CB -0.457 37.478 38.000 -0.108 0.000 1.051 391 I HN 0.115 nan 8.210 nan 0.000 0.409 392 I N 0.648 121.175 120.570 -0.071 0.000 2.163 392 I HA -0.292 3.876 4.170 -0.003 0.000 0.240 392 I C 2.622 178.717 176.117 -0.036 0.000 1.081 392 I CA 1.318 62.594 61.300 -0.039 0.000 1.353 392 I CB -0.410 37.570 38.000 -0.035 0.000 1.054 392 I HN 0.165 nan 8.210 nan 0.000 0.407 393 K N 1.035 121.411 120.400 -0.041 0.000 2.152 393 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 393 K C 1.212 177.778 176.600 -0.057 0.000 1.048 393 K CA 1.626 57.895 56.287 -0.030 0.000 0.933 393 K CB 0.023 32.522 32.500 -0.002 0.000 0.721 393 K HN 0.353 nan 8.250 nan 0.000 0.447 394 N N 0.884 119.507 118.700 -0.129 0.000 2.204 394 N HA 0.005 4.743 4.740 -0.003 0.000 0.219 394 N C -0.971 174.496 175.510 -0.071 0.000 1.151 394 N CA 0.190 53.158 53.050 -0.136 0.000 0.867 394 N CB 0.901 39.209 38.487 -0.299 0.000 1.043 394 N HN 0.209 nan 8.380 nan 0.000 0.516 395 E N 0.967 121.147 120.200 -0.034 0.000 2.360 395 E HA -0.191 4.157 4.350 -0.003 0.000 0.238 395 E C -0.535 176.101 176.600 0.059 0.000 1.186 395 E CA 0.316 56.733 56.400 0.027 0.000 0.719 395 E CB -1.578 28.149 29.700 0.045 0.000 1.236 395 E HN 0.434 nan 8.360 nan 0.000 0.386 396 L N 0.906 122.157 121.223 0.046 0.000 2.417 396 L HA 0.221 4.559 4.340 -0.003 0.000 0.268 396 L C 0.901 177.956 176.870 0.310 0.000 1.158 396 L CA 0.373 55.307 54.840 0.157 0.000 0.819 396 L CB 0.511 42.634 42.059 0.107 0.000 1.112 396 L HN 0.228 nan 8.230 nan 0.000 0.458 397 Q N 1.899 121.885 119.800 0.311 0.000 2.501 397 Q HA 0.565 4.903 4.340 -0.003 0.000 0.288 397 Q C -2.854 173.014 176.000 -0.220 0.000 1.051 397 Q CA -2.379 53.538 55.803 0.190 0.000 0.788 397 Q CB 1.873 30.709 28.738 0.164 0.000 1.469 397 Q HN 0.220 nan 8.270 nan 0.000 0.416 398 P HA -0.029 nan 4.420 nan 0.000 0.267 398 P C -0.362 176.806 177.300 -0.220 0.000 1.205 398 P CA 0.069 62.765 63.100 -0.674 0.000 0.765 398 P CB 0.974 32.440 31.700 -0.391 0.000 0.828 399 V N 3.657 123.540 119.914 -0.051 0.000 2.996 399 V HA 0.298 4.416 4.120 -0.003 0.000 0.235 399 V C 0.294 176.605 176.094 0.362 0.000 1.205 399 V CA 0.873 63.223 62.300 0.083 0.000 1.225 399 V CB -0.319 31.650 31.823 0.243 0.000 0.995 399 V HN 0.560 nan 8.190 nan 0.000 0.484 400 F N -0.742 119.388 119.950 0.301 0.000 2.693 400 F HA 0.738 5.264 4.527 -0.003 0.000 0.309 400 F C -1.011 175.031 175.800 0.403 0.000 1.129 400 F CA -1.349 56.865 58.000 0.355 0.000 0.948 400 F CB 1.429 40.695 39.000 0.442 0.000 1.315 400 F HN -0.141 nan 8.300 nan 0.000 0.447 401 R N 1.332 122.030 120.500 0.330 0.000 2.664 401 R HA 0.724 5.062 4.340 -0.003 0.000 0.286 401 R C -1.364 175.211 176.300 0.458 0.000 0.967 401 R CA -0.529 55.702 56.100 0.218 0.000 0.933 401 R CB 2.118 32.539 30.300 0.202 0.000 1.146 401 R HN 0.939 nan 8.270 nan 0.000 0.468 402 T N 2.788 117.592 114.554 0.416 0.000 2.824 402 T HA 0.427 4.775 4.350 -0.003 0.000 0.280 402 T C -0.819 174.064 174.700 0.304 0.000 0.995 402 T CA -0.533 61.878 62.100 0.519 0.000 1.009 402 T CB 1.630 70.905 68.868 0.679 0.000 0.955 402 T HN 0.252 nan 8.240 nan 0.000 0.452 403 V N 4.411 124.455 119.914 0.216 0.000 2.680 403 V HA 0.798 4.916 4.120 -0.003 0.000 0.309 403 V C -1.051 175.135 176.094 0.152 0.000 1.052 403 V CA -0.902 61.427 62.300 0.050 0.000 0.908 403 V CB 1.113 32.920 31.823 -0.026 0.000 1.001 403 V HN 0.992 nan 8.190 nan 0.000 0.431 404 Y N 0.597 120.870 120.300 -0.045 0.000 2.741 404 Y HA 0.746 5.294 4.550 -0.003 0.000 0.339 404 Y C -0.415 175.471 175.900 -0.025 0.000 1.226 404 Y CA -1.110 56.974 58.100 -0.026 0.000 1.072 404 Y CB 1.282 39.744 38.460 0.003 0.000 1.331 404 Y HN 0.583 nan 8.280 nan 0.000 0.453 405 T N -0.246 114.372 114.554 0.106 0.000 2.859 405 T HA 0.665 5.012 4.350 -0.003 0.000 0.281 405 T C -0.813 174.004 174.700 0.195 0.000 1.005 405 T CA -0.884 61.241 62.100 0.041 0.000 1.025 405 T CB 2.015 70.897 68.868 0.023 0.000 0.977 405 T HN 0.974 nan 8.240 nan 0.000 0.458 406 R N 1.442 122.019 120.500 0.129 0.000 2.494 406 R HA 0.555 4.893 4.340 -0.003 0.000 0.305 406 R C -1.113 175.225 176.300 0.063 0.000 0.959 406 R CA -0.466 55.737 56.100 0.172 0.000 0.864 406 R CB 1.370 31.799 30.300 0.215 0.000 1.159 406 R HN 0.767 nan 8.270 nan 0.000 0.446 407 T N 2.814 117.405 114.554 0.061 0.000 2.771 407 T HA 0.610 4.958 4.350 -0.003 0.000 0.281 407 T C -0.891 173.750 174.700 -0.097 0.000 0.982 407 T CA -0.520 61.539 62.100 -0.067 0.000 0.978 407 T CB 1.565 70.408 68.868 -0.042 0.000 0.930 407 T HN 0.671 nan 8.240 nan 0.000 0.447 408 A N 3.333 126.003 122.820 -0.250 0.000 2.343 408 A HA 0.848 5.166 4.320 -0.003 0.000 0.316 408 A C -1.154 176.245 177.584 -0.308 0.000 1.104 408 A CA -0.697 51.263 52.037 -0.128 0.000 0.768 408 A CB 0.634 19.613 19.000 -0.035 0.000 1.213 408 A HN 0.748 nan 8.150 nan 0.000 0.456 409 F N 0.755 120.745 119.950 0.068 0.000 2.507 409 F HA 0.376 4.901 4.527 -0.004 0.000 0.325 409 F C 0.064 175.912 175.800 0.080 0.000 1.116 409 F CA -0.061 57.978 58.000 0.064 0.000 0.930 409 F CB 1.621 40.666 39.000 0.074 0.000 1.146 409 F HN 0.031 nan 8.300 nan 0.000 0.447 410 Q N 3.775 123.712 119.800 0.229 0.000 2.507 410 Q HA 0.356 4.694 4.340 -0.003 0.000 0.248 410 Q C -1.265 174.807 176.000 0.120 0.000 0.941 410 Q CA 0.018 55.919 55.803 0.163 0.000 1.003 410 Q CB 2.123 30.927 28.738 0.111 0.000 1.517 410 Q HN 0.405 nan 8.270 nan 0.000 0.443 411 I N 5.504 126.146 120.570 0.119 0.000 2.396 411 I HA 0.269 4.437 4.170 -0.003 0.000 0.289 411 I C -1.952 174.211 176.117 0.077 0.000 1.056 411 I CA -1.886 59.468 61.300 0.089 0.000 1.365 411 I CB 0.784 38.841 38.000 0.095 0.000 1.407 411 I HN 0.435 nan 8.210 nan 0.000 0.509 412 P HA -0.049 nan 4.420 nan 0.000 0.261 412 P C 0.850 178.182 177.300 0.052 0.000 1.173 412 P CA 0.640 63.768 63.100 0.047 0.000 0.760 412 P CB 0.421 32.141 31.700 0.034 0.000 0.783 413 G N 1.562 110.394 108.800 0.052 0.000 2.187 413 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.261 413 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.261 413 G C -0.060 174.883 174.900 0.073 0.000 1.000 413 G CA 0.315 45.449 45.100 0.056 0.000 0.718 413 G HN 0.704 nan 8.290 nan 0.000 0.519 414 D N -0.504 119.949 120.400 0.088 0.000 2.408 414 D HA 0.514 5.151 4.640 -0.003 0.000 0.243 414 D C 0.444 176.830 176.300 0.142 0.000 1.075 414 D CA -0.782 53.283 54.000 0.109 0.000 0.832 414 D CB 1.166 42.031 40.800 0.108 0.000 1.162 414 D HN -0.076 nan 8.370 nan 0.000 0.515 415 D N 2.453 122.955 120.400 0.170 0.000 2.327 415 D HA 0.060 4.698 4.640 -0.003 0.000 0.205 415 D C 1.110 177.566 176.300 0.259 0.000 0.989 415 D CA -0.117 54.043 54.000 0.268 0.000 0.873 415 D CB 0.629 41.643 40.800 0.358 0.000 0.955 415 D HN 0.123 nan 8.370 nan 0.000 0.515 416 K N 0.686 121.179 120.400 0.155 0.000 2.032 416 K HA -0.139 4.179 4.320 -0.003 0.000 0.218 416 K C 0.910 177.587 176.600 0.127 0.000 1.054 416 K CA 0.471 56.817 56.287 0.100 0.000 0.941 416 K CB 0.154 32.717 32.500 0.105 0.000 0.720 416 K HN -0.109 nan 8.250 nan 0.000 0.449 417 I N -0.363 120.309 120.570 0.170 0.000 2.730 417 I HA 0.207 4.375 4.170 -0.003 0.000 0.298 417 I C -1.592 174.657 176.117 0.219 0.000 1.089 417 I CA -0.787 60.623 61.300 0.184 0.000 1.041 417 I CB 1.941 40.055 38.000 0.190 0.000 1.235 417 I HN -0.492 nan 8.210 nan 0.000 0.423 418 R N 4.552 125.185 120.500 0.221 0.000 2.561 418 R HA 0.258 4.737 4.340 0.232 0.000 0.266 418 R C -1.678 174.759 176.300 0.227 0.000 1.091 418 R CA -0.569 55.663 56.100 0.221 0.000 0.927 418 R CB 2.103 32.516 30.300 0.188 0.000 1.240 418 R HN 0.347 8.744 8.270 0.212 0.000 0.449 419 V N 4.413 124.488 119.914 0.268 0.000 2.577 419 V HA 0.525 4.643 4.120 -0.003 0.000 0.303 419 V C 0.041 176.339 176.094 0.340 0.000 1.042 419 V CA -0.564 61.901 62.300 0.275 0.000 0.872 419 V CB 2.141 34.108 31.823 0.240 0.000 0.998 419 V HN 0.797 nan 8.190 nan 0.000 0.423 420 T N 4.068 118.780 114.554 0.264 0.000 2.856 420 T HA 0.497 4.845 4.350 -0.003 0.000 0.283 420 T C -0.516 174.331 174.700 0.246 0.000 1.008 420 T CA -0.499 61.752 62.100 0.251 0.000 0.997 420 T CB 1.033 70.007 68.868 0.177 0.000 0.992 420 T HN -0.227 nan 8.240 nan 0.000 0.454 421 I N 3.466 124.189 120.570 0.256 0.000 2.418 421 I HA 0.325 4.493 4.170 -0.003 0.000 0.287 421 I C -0.786 175.443 176.117 0.186 0.000 1.008 421 I CA -0.507 60.924 61.300 0.217 0.000 1.104 421 I CB 1.799 39.945 38.000 0.242 0.000 1.264 421 I HN 0.122 nan 8.210 nan 0.000 0.438 422 D N 5.334 125.827 120.400 0.154 0.000 2.303 422 D HA 0.479 5.117 4.640 -0.003 0.000 0.236 422 D C -0.584 175.806 176.300 0.149 0.000 1.068 422 D CA -0.080 54.012 54.000 0.153 0.000 0.830 422 D CB 2.085 42.841 40.800 -0.074 0.000 1.109 422 D HN 0.354 nan 8.370 nan 0.000 0.496 423 S N 1.274 117.079 115.700 0.175 0.000 2.677 423 S HA 0.390 4.858 4.470 -0.003 0.000 0.304 423 S C 0.220 174.894 174.600 0.123 0.000 1.108 423 S CA -0.846 57.433 58.200 0.132 0.000 0.944 423 S CB 1.331 64.594 63.200 0.105 0.000 1.127 423 S HN 0.448 nan 8.310 nan 0.000 0.511 424 N N 0.282 119.024 118.700 0.071 0.000 2.735 424 N HA -0.149 4.589 4.740 -0.003 0.000 0.248 424 N C -0.844 174.695 175.510 0.047 0.000 1.083 424 N CA 0.435 53.510 53.050 0.041 0.000 0.703 424 N CB -1.465 37.043 38.487 0.035 0.000 1.005 424 N HN 0.576 nan 8.380 nan 0.000 0.550 425 I N 0.774 121.370 120.570 0.043 0.000 2.517 425 I HA 0.112 4.280 4.170 -0.003 0.000 0.285 425 I C 0.675 176.683 176.117 -0.183 0.000 1.106 425 I CA -0.046 61.239 61.300 -0.025 0.000 1.402 425 I CB 0.743 38.708 38.000 -0.058 0.000 1.399 425 I HN -0.202 nan 8.210 nan 0.000 0.535 426 V N 7.065 126.862 119.914 -0.194 0.000 2.789 426 V HA 0.446 4.563 4.120 -0.003 0.000 0.311 426 V C -0.597 175.413 176.094 -0.140 0.000 1.073 426 V CA -0.693 61.501 62.300 -0.176 0.000 0.921 426 V CB 1.968 33.784 31.823 -0.011 0.000 1.009 426 V HN 0.308 nan 8.190 nan 0.000 0.426 427 F N 4.061 124.162 119.950 0.252 0.000 2.443 427 F HA 0.735 5.260 4.527 -0.003 0.000 0.335 427 F C 0.083 176.049 175.800 0.277 0.000 1.104 427 F CA -1.068 57.112 58.000 0.301 0.000 1.013 427 F CB 1.434 40.535 39.000 0.170 0.000 1.136 427 F HN 0.168 nan 8.300 nan 0.000 0.470 428 I N 2.801 123.688 120.570 0.528 0.000 2.534 428 I HA 0.258 4.426 4.170 -0.003 0.000 0.288 428 I C -0.531 175.803 176.117 0.361 0.000 1.077 428 I CA -1.033 60.483 61.300 0.360 0.000 1.051 428 I CB 2.154 40.312 38.000 0.263 0.000 1.234 428 I HN 0.453 nan 8.210 nan 0.000 0.425 429 K N 4.401 124.940 120.400 0.233 0.000 2.436 429 K HA 0.115 4.433 4.320 -0.003 0.000 0.275 429 K C 0.132 176.864 176.600 0.219 0.000 0.999 429 K CA 0.305 56.730 56.287 0.230 0.000 0.980 429 K CB 0.763 33.311 32.500 0.080 0.000 0.919 429 K HN 0.572 nan 8.250 nan 0.000 0.484 430 E N 2.078 122.410 120.200 0.221 0.000 3.625 430 E HA -0.001 4.347 4.350 -0.003 0.000 0.166 430 E C -1.458 175.137 176.600 -0.009 0.000 0.978 430 E CA -0.095 56.368 56.400 0.106 0.000 1.429 430 E CB 0.271 30.057 29.700 0.143 0.000 1.100 430 E HN 0.686 nan 8.360 nan 0.000 0.428 431 D N -1.311 119.026 120.400 -0.105 0.000 2.387 431 D HA 0.127 4.765 4.640 -0.003 0.000 0.255 431 D C 0.394 176.486 176.300 -0.346 0.000 1.081 431 D CA -0.594 53.136 54.000 -0.450 0.000 0.994 431 D CB 0.662 40.775 40.800 -1.145 0.000 1.127 431 D HN -0.456 nan 8.370 nan 0.000 0.513 432 S N 0.090 115.562 115.700 -0.379 0.000 2.526 432 S HA 0.372 4.840 4.470 -0.003 0.000 0.245 432 S C 0.546 175.135 174.600 -0.018 0.000 1.103 432 S CA -0.658 57.449 58.200 -0.155 0.000 1.095 432 S CB -0.368 62.772 63.200 -0.100 0.000 0.826 432 S HN 0.235 nan 8.310 nan 0.000 0.468 433 F N 1.089 121.038 119.950 -0.001 0.000 2.113 433 F HA -0.045 4.481 4.527 -0.002 0.000 0.297 433 F C 0.941 176.734 175.800 -0.011 0.000 1.103 433 F CA -0.575 57.413 58.000 -0.021 0.000 1.248 433 F CB 0.050 39.045 39.000 -0.008 0.000 0.999 433 F HN -0.094 nan 8.300 nan 0.000 0.475 434 D N -0.964 119.549 120.400 0.188 0.000 2.417 434 D HA -0.020 4.681 4.640 0.102 0.000 0.250 434 D C 1.196 177.529 176.300 0.056 0.000 1.166 434 D CA 0.445 54.507 54.000 0.103 0.000 0.881 434 D CB 0.559 41.407 40.800 0.081 0.000 1.164 434 D HN -0.403 8.075 8.370 0.180 0.000 0.467 435 R N 3.474 123.998 120.500 0.040 0.000 2.092 435 R HA -0.029 4.309 4.340 -0.003 0.000 0.231 435 R C 0.528 176.830 176.300 0.004 0.000 1.119 435 R CA 0.882 56.992 56.100 0.017 0.000 0.970 435 R CB -0.114 30.193 30.300 0.011 0.000 0.864 435 R HN 0.523 nan 8.270 nan 0.000 0.440 436 E N 0.791 120.996 120.200 0.008 0.000 2.202 436 E HA 0.298 4.645 4.350 -0.003 0.000 0.272 436 E C -0.578 176.022 176.600 0.000 0.000 0.951 436 E CA -0.851 55.548 56.400 -0.002 0.000 0.813 436 E CB 1.407 31.107 29.700 -0.001 0.000 1.151 436 E HN 0.000 nan 8.360 nan 0.000 0.398 437 R N 0.380 120.873 120.500 -0.012 0.000 3.322 437 R HA -0.180 4.157 4.340 -0.003 0.000 0.253 437 R C -2.159 174.138 176.300 -0.005 0.000 0.987 437 R CA -0.433 55.659 56.100 -0.013 0.000 0.666 437 R CB -1.613 28.683 30.300 -0.007 0.000 1.072 437 R HN 0.249 nan 8.270 nan 0.000 0.447 438 P HA -0.005 nan 4.420 nan 0.000 0.267 438 P C 0.736 178.020 177.300 -0.027 0.000 1.200 438 P CA -0.015 63.077 63.100 -0.013 0.000 0.772 438 P CB 0.509 32.187 31.700 -0.037 0.000 0.855 439 I N 0.485 121.044 120.570 -0.019 0.000 2.226 439 I HA -0.147 4.021 4.170 -0.003 0.000 0.245 439 I C 1.734 177.823 176.117 -0.046 0.000 1.100 439 I CA 1.382 62.673 61.300 -0.015 0.000 1.374 439 I CB -0.212 37.797 38.000 0.016 0.000 1.057 439 I HN 0.373 nan 8.210 nan 0.000 0.413 440 R N 1.616 122.074 120.500 -0.070 0.000 2.460 440 R HA 0.169 4.507 4.340 -0.003 0.000 0.303 440 R C -0.687 175.546 176.300 -0.111 0.000 0.968 440 R CA -0.617 55.425 56.100 -0.097 0.000 0.889 440 R CB 1.223 31.473 30.300 -0.084 0.000 1.123 440 R HN -0.012 nan 8.270 nan 0.000 0.455 441 D N 4.498 124.818 120.400 -0.133 0.000 2.488 441 D HA 0.015 4.652 4.640 -0.003 0.000 0.238 441 D C -1.591 174.603 176.300 -0.175 0.000 1.138 441 D CA -1.215 52.702 54.000 -0.138 0.000 0.873 441 D CB 1.312 42.027 40.800 -0.142 0.000 1.183 441 D HN 0.300 nan 8.370 nan 0.000 0.458 442 P HA -0.065 nan 4.420 nan 0.000 0.225 442 P C 0.052 176.989 177.300 -0.605 0.000 1.148 442 P CA 0.809 63.733 63.100 -0.293 0.000 0.779 442 P CB 0.223 31.800 31.700 -0.205 0.000 0.780 443 N N -1.446 116.972 118.700 -0.471 0.000 2.235 443 N HA 0.076 4.814 4.740 -0.003 0.000 0.209 443 N C -0.178 175.210 175.510 -0.203 0.000 1.122 443 N CA 0.452 53.175 53.050 -0.545 0.000 0.845 443 N CB 0.438 38.778 38.487 -0.244 0.000 1.004 443 N HN 0.102 nan 8.380 nan 0.000 0.499 444 T N 0.565 115.060 114.554 -0.099 0.000 2.829 444 T HA 0.165 4.513 4.350 -0.003 0.000 0.280 444 T C 1.125 176.032 174.700 0.345 0.000 0.999 444 T CA -0.851 61.325 62.100 0.126 0.000 0.983 444 T CB 1.366 70.167 68.868 -0.111 0.000 0.968 444 T HN 0.275 nan 8.240 nan 0.000 0.446 445 W N 3.238 124.793 121.300 0.425 0.000 2.937 445 W HA 0.072 4.730 4.660 -0.004 0.000 0.245 445 W C 0.113 176.799 176.519 0.279 0.000 1.306 445 W CA -0.069 57.487 57.345 0.351 0.000 1.470 445 W CB -0.777 28.774 29.460 0.152 0.000 1.132 445 W HN 0.899 nan 8.180 nan 0.000 0.675 446 H N -1.373 117.423 119.070 -0.458 0.000 3.037 446 H HA 0.566 5.120 4.556 -0.004 0.000 0.355 446 H C -0.431 174.709 175.328 -0.314 0.000 1.263 446 H CA -1.421 54.340 56.048 -0.479 0.000 1.129 446 H CB 0.591 29.708 29.762 -1.076 0.000 1.861 446 H HN -0.062 nan 8.280 nan 0.000 0.546 447 R N 0.700 121.062 120.500 -0.231 0.000 2.389 447 R HA 0.209 4.547 4.340 -0.003 0.000 0.295 447 R C -0.170 175.938 176.300 -0.320 0.000 1.075 447 R CA 0.188 56.146 56.100 -0.237 0.000 1.005 447 R CB 0.701 30.959 30.300 -0.070 0.000 0.987 447 R HN 0.887 nan 8.270 nan 0.000 0.452 448 T N -1.584 112.751 114.554 -0.364 0.000 3.067 448 T HA -0.106 4.242 4.350 -0.003 0.000 0.257 448 T C 1.113 175.751 174.700 -0.104 0.000 1.105 448 T CA 0.566 62.468 62.100 -0.332 0.000 1.104 448 T CB -0.161 68.501 68.868 -0.342 0.000 0.925 448 T HN 0.751 nan 8.240 nan 0.000 0.498 449 D N 3.573 123.943 120.400 -0.050 0.000 2.084 449 D HA -0.174 4.464 4.640 -0.003 0.000 0.194 449 D C 2.114 178.452 176.300 0.063 0.000 0.990 449 D CA 1.491 55.515 54.000 0.040 0.000 0.826 449 D CB -0.770 40.091 40.800 0.102 0.000 0.971 449 D HN 0.663 nan 8.370 nan 0.000 0.453 450 I N -2.178 118.427 120.570 0.060 0.000 2.830 450 I HA -0.017 4.151 4.170 -0.003 0.000 0.263 450 I C 0.596 176.770 176.117 0.095 0.000 1.230 450 I CA 1.128 62.471 61.300 0.071 0.000 1.480 450 I CB -0.194 37.850 38.000 0.074 0.000 1.095 450 I HN -0.290 nan 8.210 nan 0.000 0.455 451 D N 2.241 122.710 120.400 0.115 0.000 2.349 451 D HA 0.282 4.920 4.640 -0.003 0.000 0.214 451 D C 1.097 177.457 176.300 0.099 0.000 1.063 451 D CA 0.214 54.303 54.000 0.148 0.000 0.847 451 D CB 0.531 41.456 40.800 0.209 0.000 0.933 451 D HN 0.434 nan 8.370 nan 0.000 0.513 452 A N 1.245 124.107 122.820 0.070 0.000 2.498 452 A HA 0.031 4.349 4.320 -0.003 0.000 0.239 452 A C 0.598 178.212 177.584 0.050 0.000 1.068 452 A CA -0.168 51.901 52.037 0.053 0.000 0.766 452 A CB 0.089 19.120 19.000 0.051 0.000 1.003 452 A HN -0.033 nan 8.150 nan 0.000 0.497 453 N N 1.201 119.926 118.700 0.042 0.000 2.895 453 N HA 0.327 5.065 4.740 -0.003 0.000 0.277 453 N C -0.537 174.990 175.510 0.028 0.000 1.185 453 N CA 0.369 53.440 53.050 0.035 0.000 1.106 453 N CB -0.344 38.162 38.487 0.031 0.000 1.422 453 N HN 0.714 nan 8.380 nan 0.000 0.521 454 V N -1.226 118.703 119.914 0.025 0.000 3.181 454 V HA 0.779 4.897 4.120 -0.003 0.000 0.308 454 V C 1.242 177.338 176.094 0.004 0.000 1.214 454 V CA -0.492 61.818 62.300 0.017 0.000 1.053 454 V CB 0.867 32.705 31.823 0.025 0.000 1.069 454 V HN 0.174 nan 8.190 nan 0.000 0.441 455 A N 1.303 124.120 122.820 -0.005 0.000 1.870 455 A HA -0.162 4.155 4.320 -0.003 0.000 0.219 455 A C 1.208 178.773 177.584 -0.031 0.000 1.224 455 A CA 2.840 54.867 52.037 -0.017 0.000 0.650 455 A CB -0.880 18.108 19.000 -0.021 0.000 0.836 455 A HN 1.292 nan 8.150 nan 0.000 0.454 456 N N -0.886 117.784 118.700 -0.050 0.000 2.569 456 N HA 0.403 5.140 4.740 -0.003 0.000 0.254 456 N C -2.580 172.882 175.510 -0.080 0.000 1.004 456 N CA -2.221 50.785 53.050 -0.073 0.000 0.904 456 N CB 1.559 39.983 38.487 -0.105 0.000 1.165 456 N HN -0.047 nan 8.380 nan 0.000 0.513 457 P HA 0.080 nan 4.420 nan 0.000 0.241 457 P C 0.662 177.945 177.300 -0.029 0.000 1.191 457 P CA 0.221 63.314 63.100 -0.012 0.000 0.771 457 P CB 0.475 32.185 31.700 0.017 0.000 0.929 458 L N -0.395 120.780 121.223 -0.080 0.000 2.592 458 L HA 0.181 4.519 4.340 -0.003 0.000 0.227 458 L C 2.174 178.949 176.870 -0.158 0.000 1.127 458 L CA 0.778 55.556 54.840 -0.104 0.000 0.884 458 L CB -1.190 40.784 42.059 -0.141 0.000 1.065 458 L HN -0.089 nan 8.230 nan 0.000 0.457 459 K N 0.068 120.310 120.400 -0.263 0.000 2.107 459 K HA -0.235 4.083 4.320 -0.003 0.000 0.211 459 K C 1.143 177.426 176.600 -0.528 0.000 1.049 459 K CA 1.994 57.978 56.287 -0.504 0.000 0.927 459 K CB -0.097 31.879 32.500 -0.874 0.000 0.714 459 K HN 0.230 nan 8.250 nan 0.000 0.452 460 F N 0.226 120.171 119.950 -0.008 0.000 2.664 460 F HA 0.210 4.735 4.527 -0.004 0.000 0.303 460 F C 0.097 175.908 175.800 0.018 0.000 1.092 460 F CA -0.742 57.260 58.000 0.003 0.000 1.305 460 F CB 0.119 39.117 39.000 -0.002 0.000 1.054 460 F HN -0.055 nan 8.300 nan 0.000 0.565 461 L N 1.974 123.267 121.223 0.117 0.000 2.462 461 L HA 0.175 4.513 4.340 -0.003 0.000 0.272 461 L C 0.479 177.452 176.870 0.172 0.000 1.166 461 L CA 0.142 55.054 54.840 0.120 0.000 0.880 461 L CB 0.102 42.167 42.059 0.011 0.000 1.142 461 L HN 0.091 nan 8.230 nan 0.000 0.473 462 R N 2.746 123.358 120.500 0.186 0.000 2.528 462 R HA 0.369 4.707 4.340 -0.003 0.000 0.271 462 R C 1.338 177.753 176.300 0.191 0.000 1.056 462 R CA 0.132 56.332 56.100 0.166 0.000 1.117 462 R CB 0.457 30.818 30.300 0.101 0.000 1.085 462 R HN 0.842 nan 8.270 nan 0.000 0.530 463 G N 0.694 109.549 108.800 0.092 0.000 2.440 463 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 463 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 463 G C 1.206 175.969 174.900 -0.229 0.000 1.154 463 G CA 0.863 45.903 45.100 -0.101 0.000 0.767 463 G HN 0.717 nan 8.290 nan 0.000 0.552 464 G N -0.244 108.497 108.800 -0.098 0.000 2.776 464 G HA2 0.114 4.072 3.960 -0.003 0.000 0.209 464 G HA3 0.114 4.072 3.960 -0.003 0.000 0.209 464 G C 1.326 176.169 174.900 -0.094 0.000 1.145 464 G CA 0.448 45.481 45.100 -0.110 0.000 0.791 464 G HN 0.533 nan 8.290 nan 0.000 0.530 465 E N -1.104 119.088 120.200 -0.013 0.000 2.472 465 E HA 0.185 4.533 4.350 -0.003 0.000 0.196 465 E C -0.224 176.465 176.600 0.149 0.000 1.033 465 E CA -0.265 56.172 56.400 0.060 0.000 0.886 465 E CB 0.333 30.115 29.700 0.138 0.000 0.944 465 E HN 0.711 nan 8.360 nan 0.000 0.492 466 Y N -1.794 118.510 120.300 0.007 0.000 2.588 466 Y HA 0.757 5.306 4.550 -0.003 0.000 0.343 466 Y C -1.277 174.653 175.900 0.050 0.000 1.065 466 Y CA -1.600 56.529 58.100 0.049 0.000 1.038 466 Y CB 1.192 39.687 38.460 0.059 0.000 1.297 466 Y HN -0.214 nan 8.280 nan 0.000 0.467 467 A N 2.617 125.551 122.820 0.190 0.000 2.455 467 A HA 0.647 4.964 4.320 -0.003 0.000 0.300 467 A C -1.567 176.154 177.584 0.229 0.000 1.040 467 A CA -1.234 50.882 52.037 0.132 0.000 0.697 467 A CB 1.541 20.646 19.000 0.175 0.000 1.265 467 A HN 0.718 nan 8.150 nan 0.000 0.407 468 K N 1.103 121.583 120.400 0.134 0.000 2.172 468 K HA 0.411 4.729 4.320 -0.003 0.000 0.276 468 K C -1.162 175.443 176.600 0.008 0.000 1.013 468 K CA -0.111 56.200 56.287 0.040 0.000 0.913 468 K CB 1.509 34.027 32.500 0.029 0.000 1.055 468 K HN 0.606 nan 8.250 nan 0.000 0.461 469 F N 4.949 124.743 119.950 -0.260 0.000 2.394 469 F HA 0.218 4.743 4.527 -0.004 0.000 0.340 469 F C -1.300 174.303 175.800 -0.328 0.000 1.105 469 F CA -1.946 55.908 58.000 -0.244 0.000 1.124 469 F CB 1.179 40.019 39.000 -0.266 0.000 1.145 469 F HN 0.480 nan 8.300 nan 0.000 0.505 470 P HA -0.034 nan 4.420 nan 0.000 0.235 470 P C -0.961 175.793 177.300 -0.909 0.000 1.177 470 P CA 0.985 63.480 63.100 -1.008 0.000 0.785 470 P CB 0.290 31.225 31.700 -1.276 0.000 0.885 471 Y N -0.561 119.287 120.300 -0.752 0.000 2.587 471 Y HA 0.419 4.967 4.550 -0.004 0.000 0.337 471 Y C 1.065 176.937 175.900 -0.047 0.000 1.065 471 Y CA -1.595 56.274 58.100 -0.384 0.000 1.126 471 Y CB 0.591 38.789 38.460 -0.436 0.000 1.279 471 Y HN -0.314 nan 8.280 nan 0.000 0.489 472 S N 0.415 116.235 115.700 0.200 0.000 2.592 472 S HA 0.559 5.027 4.470 -0.003 0.000 0.271 472 S C -0.179 174.576 174.600 0.258 0.000 1.326 472 S CA -0.639 57.681 58.200 0.200 0.000 1.024 472 S CB 0.881 64.174 63.200 0.155 0.000 0.921 472 S HN 0.362 nan 8.310 nan 0.000 0.527 476 I N 4.329 125.111 120.570 0.353 0.000 2.328 476 I HA 0.268 4.436 4.170 -0.003 0.000 0.287 476 I C 0.075 176.396 176.117 0.340 0.000 1.012 476 I CA -0.480 60.996 61.300 0.292 0.000 1.195 476 I CB 0.691 38.832 38.000 0.236 0.000 1.350 476 I HN 0.002 nan 8.210 nan 0.000 0.464 477 K N 6.552 127.113 120.400 0.268 0.000 2.253 477 K HA 0.449 4.767 4.320 -0.003 0.000 0.277 477 K C -0.308 176.469 176.600 0.295 0.000 1.053 477 K CA -0.365 56.089 56.287 0.278 0.000 0.892 477 K CB 0.927 33.570 32.500 0.239 0.000 1.102 477 K HN 0.105 nan 8.250 nan 0.000 0.469 478 V N 3.146 123.242 119.914 0.303 0.000 2.715 478 V HA 0.334 4.452 4.120 -0.003 0.000 0.310 478 V C 0.459 176.601 176.094 0.080 0.000 1.054 478 V CA -1.309 61.111 62.300 0.200 0.000 0.928 478 V CB 1.569 33.510 31.823 0.198 0.000 1.007 478 V HN 0.197 nan 8.190 nan 0.000 0.437 502 G N 0.992 109.323 108.800 -0.783 0.000 2.958 502 G HA2 0.065 4.023 3.960 -0.003 0.000 0.225 502 G HA3 0.065 4.023 3.960 -0.003 0.000 0.225 502 G C 1.286 175.834 174.900 -0.586 0.000 1.036 502 G CA 0.612 45.263 45.100 -0.749 0.000 0.880 502 G HN 0.480 nan 8.290 nan 0.000 0.557 503 Q N 0.007 119.602 119.800 -0.343 0.000 2.319 503 Q HA 0.091 4.429 4.340 -0.003 0.000 0.209 503 Q C 1.929 177.813 176.000 -0.194 0.000 0.884 503 Q CA 0.166 55.832 55.803 -0.228 0.000 0.938 503 Q CB -0.424 28.276 28.738 -0.064 0.000 1.098 503 Q HN 0.586 nan 8.270 nan 0.000 0.517 504 W N -0.203 120.940 121.300 -0.263 0.000 2.402 504 W HA -0.048 4.610 4.660 -0.003 0.000 0.286 504 W C 0.658 176.994 176.519 -0.305 0.000 1.221 504 W CA -0.090 57.044 57.345 -0.352 0.000 1.257 504 W CB -0.710 28.214 29.460 -0.893 0.000 1.120 504 W HN 0.133 nan 8.180 nan 0.000 0.551 505 L N 2.598 123.098 121.223 -1.205 0.000 1.990 505 L HA -0.280 4.058 4.340 -0.003 0.000 0.213 505 L C 2.435 178.991 176.870 -0.523 0.000 1.072 505 L CA 2.021 56.230 54.840 -1.051 0.000 0.755 505 L CB -1.763 39.643 42.059 -1.089 0.000 0.889 505 L HN -0.004 nan 8.230 nan 0.000 0.432 506 N N -0.127 118.339 118.700 -0.389 0.000 2.069 506 N HA -0.178 4.560 4.740 -0.003 0.000 0.191 506 N C 1.458 176.870 175.510 -0.163 0.000 1.031 506 N CA 1.557 54.464 53.050 -0.238 0.000 0.852 506 N CB -0.402 37.977 38.487 -0.180 0.000 1.018 506 N HN 0.380 nan 8.380 nan 0.000 0.423 507 D N 0.670 120.994 120.400 -0.126 0.000 2.123 507 D HA -0.132 4.506 4.640 -0.003 0.000 0.196 507 D C 2.073 178.336 176.300 -0.061 0.000 0.992 507 D CA 0.447 54.414 54.000 -0.056 0.000 0.833 507 D CB -0.427 40.372 40.800 -0.002 0.000 0.954 507 D HN 0.155 nan 8.370 nan 0.000 0.455 508 L N 0.889 122.051 121.223 -0.102 0.000 1.988 508 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 508 L C 2.389 179.160 176.870 -0.166 0.000 1.071 508 L CA 2.417 57.184 54.840 -0.122 0.000 0.744 508 L CB -1.244 40.725 42.059 -0.150 0.000 0.893 508 L HN 0.160 nan 8.230 nan 0.000 0.433 509 T N -3.406 111.017 114.554 -0.218 0.000 3.055 509 T HA -0.019 4.329 4.350 -0.003 0.000 0.265 509 T C 1.192 175.861 174.700 -0.053 0.000 1.111 509 T CA 0.754 62.756 62.100 -0.164 0.000 1.118 509 T CB -0.569 68.207 68.868 -0.154 0.000 0.909 509 T HN 0.319 nan 8.240 nan 0.000 0.501 510 N N 1.683 120.342 118.700 -0.068 0.000 2.327 510 N HA 0.294 5.032 4.740 -0.003 0.000 0.231 510 N C -0.292 175.215 175.510 -0.006 0.000 1.130 510 N CA -0.008 53.022 53.050 -0.033 0.000 0.845 510 N CB 0.694 39.155 38.487 -0.042 0.000 1.073 510 N HN 0.387 nan 8.380 nan 0.000 0.496 511 S N -0.821 114.872 115.700 -0.013 0.000 2.704 511 S HA 0.187 4.655 4.470 -0.003 0.000 0.305 511 S C 1.082 175.705 174.600 0.038 0.000 1.107 511 S CA -0.608 57.611 58.200 0.032 0.000 0.993 511 S CB 0.638 63.822 63.200 -0.028 0.000 1.110 511 S HN 0.546 nan 8.310 nan 0.000 0.534 512 H N 1.193 120.251 119.070 -0.019 0.000 2.563 512 H HA 0.293 4.847 4.556 -0.004 0.000 0.272 512 H C 1.204 176.524 175.328 -0.015 0.000 1.005 512 H CA 0.654 56.691 56.048 -0.018 0.000 1.171 512 H CB -0.279 29.471 29.762 -0.021 0.000 1.351 512 H HN 0.363 nan 8.280 nan 0.000 0.602 513 L N 0.928 121.872 121.223 -0.464 0.000 2.341 513 L HA 0.112 4.450 4.340 -0.003 0.000 0.214 513 L C 0.295 177.064 176.870 -0.168 0.000 1.115 513 L CA -0.078 54.514 54.840 -0.414 0.000 0.820 513 L CB 0.414 42.237 42.059 -0.393 0.000 0.944 513 L HN 0.378 nan 8.230 nan 0.000 0.452 514 V N -3.350 116.504 119.914 -0.101 0.000 3.007 514 V HA 0.603 4.721 4.120 -0.003 0.000 0.311 514 V C -0.949 175.193 176.094 0.080 0.000 1.120 514 V CA -1.048 61.251 62.300 -0.002 0.000 0.980 514 V CB 2.325 34.096 31.823 -0.087 0.000 1.033 514 V HN -0.067 nan 8.190 nan 0.000 0.429 515 K N 1.993 122.465 120.400 0.119 0.000 2.483 515 K HA 0.442 4.760 4.320 -0.003 0.000 0.256 515 K C -0.397 176.149 176.600 -0.090 0.000 0.961 515 K CA -0.268 56.022 56.287 0.006 0.000 0.873 515 K CB 1.459 33.915 32.500 -0.073 0.000 1.107 515 K HN 1.005 nan 8.250 nan 0.000 0.432 516 E N 4.593 124.704 120.200 -0.149 0.000 2.373 516 E HA 0.169 4.517 4.350 -0.003 0.000 0.267 516 E C -0.542 175.713 176.600 -0.574 0.000 1.032 516 E CA -0.299 55.736 56.400 -0.608 0.000 0.889 516 E CB 0.574 29.917 29.700 -0.594 0.000 0.984 516 E HN 0.473 nan 8.360 nan 0.000 0.425 517 I N 6.291 126.453 120.570 -0.679 0.000 2.521 517 I HA 0.239 4.407 4.170 -0.003 0.000 0.277 517 I C -2.349 173.556 176.117 -0.353 0.000 1.054 517 I CA -2.296 58.634 61.300 -0.616 0.000 1.117 517 I CB 0.844 38.196 38.000 -1.079 0.000 1.217 517 I HN 0.373 nan 8.210 nan 0.000 0.469 518 P HA 0.066 nan 4.420 nan 0.000 0.264 518 P C 0.392 177.705 177.300 0.021 0.000 1.183 518 P CA 0.227 63.279 63.100 -0.080 0.000 0.763 518 P CB 0.426 32.103 31.700 -0.037 0.000 0.807 519 K N -0.056 120.368 120.400 0.040 0.000 3.349 519 K HA -0.232 4.086 4.320 -0.003 0.000 0.310 519 K C 0.191 176.878 176.600 0.146 0.000 1.267 519 K CA 0.250 56.616 56.287 0.131 0.000 0.920 519 K CB -1.767 30.850 32.500 0.194 0.000 1.240 519 K HN 0.401 nan 8.250 nan 0.000 0.453 520 F N 2.193 121.999 119.950 -0.240 0.000 2.623 520 F HA -0.080 4.444 4.527 -0.004 0.000 0.383 520 F C -0.648 174.984 175.800 -0.279 0.000 1.077 520 F CA -0.299 57.313 58.000 -0.648 0.000 1.268 520 F CB 0.998 39.638 39.000 -0.600 0.000 1.053 520 F HN -0.580 nan 8.300 nan 0.000 0.571 521 S N 7.763 122.838 115.700 -1.042 0.000 2.647 521 S HA 0.285 4.752 4.470 -0.003 0.000 0.300 521 S C 0.226 174.295 174.600 -0.884 0.000 1.129 521 S CA -0.561 57.297 58.200 -0.569 0.000 1.029 521 S CB 0.250 63.435 63.200 -0.024 0.000 1.007 521 S HN 0.106 nan 8.310 nan 0.000 0.484 522 I N 5.290 125.486 120.570 -0.624 0.000 2.315 522 I HA 0.070 4.238 4.170 -0.003 0.000 0.248 522 I C 1.618 177.658 176.117 -0.128 0.000 1.117 522 I CA 1.328 62.428 61.300 -0.334 0.000 1.404 522 I CB -0.460 37.527 38.000 -0.022 0.000 1.071 522 I HN 0.845 nan 8.210 nan 0.000 0.419 523 F N 0.445 120.208 119.950 -0.312 0.000 2.069 523 F HA -0.223 4.302 4.527 -0.003 0.000 0.298 523 F C 2.310 178.101 175.800 -0.016 0.000 1.113 523 F CA 2.161 59.965 58.000 -0.326 0.000 1.214 523 F CB -0.989 37.790 39.000 -0.368 0.000 0.978 523 F HN -0.062 nan 8.300 nan 0.000 0.474 524 V N 0.532 120.352 119.914 -0.155 0.000 2.287 524 V HA -0.341 3.777 4.120 -0.003 0.000 0.248 524 V C 2.430 178.487 176.094 -0.062 0.000 1.053 524 V CA 2.216 64.462 62.300 -0.091 0.000 1.027 524 V CB -0.953 30.930 31.823 0.099 0.000 0.646 524 V HN 0.441 nan 8.190 nan 0.000 0.447 525 Q N 0.870 120.655 119.800 -0.026 0.000 2.096 525 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 525 Q C 2.150 177.801 176.000 -0.582 0.000 0.982 525 Q CA 2.362 58.156 55.803 -0.015 0.000 0.850 525 Q CB -0.977 27.833 28.738 0.119 0.000 0.901 525 Q HN 0.558 nan 8.270 nan 0.000 0.422 526 G N -0.492 107.688 108.800 -1.032 0.000 2.418 526 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 526 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 526 G C 1.464 175.475 174.900 -1.482 0.000 1.158 526 G CA 0.983 44.932 45.100 -1.919 0.000 0.771 526 G HN 0.303 nan 8.290 nan 0.000 0.545 527 V N 1.626 120.838 119.914 -1.169 0.000 2.287 527 V HA -0.168 3.950 4.120 -0.003 0.000 0.248 527 V C 3.342 179.018 176.094 -0.697 0.000 1.053 527 V CA 2.156 63.911 62.300 -0.907 0.000 1.027 527 V CB -0.935 30.265 31.823 -1.038 0.000 0.646 527 V HN 0.481 nan 8.190 nan 0.000 0.447 528 A N -0.634 121.865 122.820 -0.534 0.000 1.877 528 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 528 A C 2.488 179.909 177.584 -0.272 0.000 1.186 528 A CA 2.261 54.104 52.037 -0.322 0.000 0.620 528 A CB -0.758 18.182 19.000 -0.100 0.000 0.822 528 A HN 0.494 nan 8.150 nan 0.000 0.443 529 S N -0.438 115.078 115.700 -0.307 0.000 2.382 529 S HA -0.060 4.408 4.470 -0.003 0.000 0.228 529 S C 1.800 176.254 174.600 -0.243 0.000 1.027 529 S CA 1.460 59.544 58.200 -0.194 0.000 0.991 529 S CB -0.336 62.787 63.200 -0.128 0.000 0.823 529 S HN 0.498 nan 8.310 nan 0.000 0.469 530 L N -1.316 119.660 121.223 -0.411 0.000 2.145 530 L HA 0.072 4.410 4.340 -0.003 0.000 0.201 530 L C 1.617 178.142 176.870 -0.575 0.000 1.075 530 L CA 1.084 55.610 54.840 -0.523 0.000 0.773 530 L CB -0.241 41.344 42.059 -0.791 0.000 0.936 530 L HN 0.319 nan 8.230 nan 0.000 0.451 531 Y N -1.007 119.119 120.300 -0.289 0.000 2.442 531 Y HA 0.216 4.764 4.550 -0.004 0.000 0.250 531 Y C 2.306 178.046 175.900 -0.267 0.000 1.113 531 Y CA 0.219 58.167 58.100 -0.253 0.000 1.273 531 Y CB -0.373 37.871 38.460 -0.359 0.000 1.138 531 Y HN 0.013 nan 8.280 nan 0.000 0.522 532 G N 0.779 109.478 108.800 -0.167 0.000 2.442 532 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 532 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 532 G C 1.055 175.904 174.900 -0.086 0.000 1.141 532 G CA 1.405 46.421 45.100 -0.139 0.000 0.763 532 G HN 0.463 nan 8.290 nan 0.000 0.554 533 D N -0.111 120.240 120.400 -0.081 0.000 2.323 533 D HA 0.056 4.694 4.640 -0.003 0.000 0.239 533 D C 0.429 176.707 176.300 -0.037 0.000 1.129 533 D CA 0.092 54.057 54.000 -0.057 0.000 0.865 533 D CB 0.083 40.845 40.800 -0.064 0.000 0.913 533 D HN 0.202 nan 8.370 nan 0.000 0.517 534 D N 0.521 120.910 120.400 -0.018 0.000 2.540 534 D HA 0.009 4.647 4.640 -0.003 0.000 0.229 534 D C -0.177 176.140 176.300 0.028 0.000 1.250 534 D CA -0.202 53.813 54.000 0.025 0.000 0.817 534 D CB 0.467 41.321 40.800 0.090 0.000 1.060 534 D HN 0.251 nan 8.370 nan 0.000 0.508 535 E N 0.673 120.870 120.200 -0.004 0.000 2.513 535 E HA -0.202 4.146 4.350 -0.003 0.000 0.257 535 E C 0.797 177.391 176.600 -0.010 0.000 1.098 535 E CA 0.402 56.796 56.400 -0.010 0.000 0.752 535 E CB -0.450 29.249 29.700 -0.001 0.000 1.324 535 E HN 0.197 nan 8.360 nan 0.000 0.403 536 K N -0.489 119.894 120.400 -0.030 0.000 2.367 536 K HA 0.206 4.524 4.320 -0.003 0.000 0.195 536 K C 0.782 177.329 176.600 -0.088 0.000 1.060 536 K CA 0.390 56.653 56.287 -0.040 0.000 1.022 536 K CB 0.772 33.258 32.500 -0.023 0.000 0.894 536 K HN 0.204 nan 8.250 nan 0.000 0.540 537 L N 1.337 122.479 121.223 -0.134 0.000 2.329 537 L HA 0.300 4.638 4.340 -0.003 0.000 0.279 537 L C 0.438 177.291 176.870 -0.027 0.000 1.014 537 L CA -0.593 54.169 54.840 -0.130 0.000 0.814 537 L CB 1.689 43.599 42.059 -0.249 0.000 1.257 537 L HN -0.160 nan 8.230 nan 0.000 0.424 538 D N 1.973 122.389 120.400 0.028 0.000 2.301 538 D HA 0.174 4.812 4.640 -0.003 0.000 0.206 538 D C 0.321 176.630 176.300 0.015 0.000 0.979 538 D CA 0.951 54.964 54.000 0.022 0.000 0.874 538 D CB 0.737 41.558 40.800 0.035 0.000 0.968 538 D HN 0.466 nan 8.370 nan 0.000 0.510 539 I N -1.954 118.644 120.570 0.046 0.000 2.785 539 I HA 0.510 4.678 4.170 -0.003 0.000 0.302 539 I C -1.090 175.053 176.117 0.044 0.000 1.069 539 I CA -1.058 60.249 61.300 0.011 0.000 1.045 539 I CB 2.421 40.404 38.000 -0.030 0.000 1.236 539 I HN -0.359 nan 8.210 nan 0.000 0.429 540 L N 3.855 125.064 121.223 -0.022 0.000 2.371 540 L HA 0.669 5.006 4.340 -0.003 0.000 0.262 540 L C -2.438 174.353 176.870 -0.133 0.000 1.006 540 L CA -1.672 53.151 54.840 -0.029 0.000 0.818 540 L CB 2.571 44.610 42.059 -0.033 0.000 1.354 540 L HN 0.515 nan 8.230 nan 0.000 0.415 541 P HA 0.210 nan 4.420 nan 0.000 0.284 541 P C -1.328 175.742 177.300 -0.383 0.000 1.253 541 P CA -0.228 62.540 63.100 -0.552 0.000 0.800 541 P CB 1.147 32.187 31.700 -1.100 0.000 0.961 542 F N 2.790 122.445 119.950 -0.491 0.000 2.430 542 F HA 0.340 4.867 4.527 -0.001 0.000 0.362 542 F C -0.127 175.596 175.800 -0.128 0.000 1.103 542 F CA -1.284 56.582 58.000 -0.224 0.000 1.045 542 F CB 0.500 39.437 39.000 -0.104 0.000 1.276 542 F HN 0.320 nan 8.300 nan 0.000 0.444 543 W N 5.658 126.921 121.300 -0.062 0.000 2.640 543 W HA 0.376 5.036 4.660 -0.001 0.000 0.268 543 W C 1.311 177.608 176.519 -0.369 0.000 1.263 543 W CA 1.151 58.440 57.345 -0.094 0.000 1.344 543 W CB -0.823 28.751 29.460 0.189 0.000 1.093 543 W HN 0.637 nan 8.180 nan 0.000 0.603 548 E N -1.123 119.215 120.200 0.231 0.000 2.307 548 E HA 0.166 4.514 4.350 -0.003 0.000 0.195 548 E C 0.603 177.298 176.600 0.157 0.000 0.975 548 E CA 0.383 56.886 56.400 0.173 0.000 0.878 548 E CB -0.028 29.774 29.700 0.170 0.000 0.845 548 E HN 0.145 nan 8.360 nan 0.000 0.488 549 T N 1.984 116.639 114.554 0.169 0.000 2.937 549 T HA -0.004 4.344 4.350 -0.003 0.000 0.316 549 T C -0.050 174.745 174.700 0.158 0.000 1.079 549 T CA 0.036 62.219 62.100 0.140 0.000 1.131 549 T CB 0.399 69.342 68.868 0.125 0.000 1.000 549 T HN 0.046 nan 8.240 nan 0.000 0.549 550 D N 1.988 122.457 120.400 0.116 0.000 2.347 550 D HA 0.100 4.738 4.640 -0.003 0.000 0.235 550 D C 1.281 177.629 176.300 0.079 0.000 1.149 550 D CA -0.826 53.243 54.000 0.114 0.000 0.850 550 D CB 0.433 41.276 40.800 0.071 0.000 1.061 550 D HN 0.591 nan 8.370 nan 0.000 0.487 551 I N 1.238 121.851 120.570 0.071 0.000 3.291 551 I HA -0.007 4.161 4.170 -0.003 0.000 0.279 551 I C 1.568 177.683 176.117 -0.004 0.000 1.294 551 I CA 0.078 61.381 61.300 0.005 0.000 1.428 551 I CB 0.117 38.051 38.000 -0.109 0.000 1.070 551 I HN 0.102 nan 8.210 nan 0.000 0.478 552 R N 0.879 121.374 120.500 -0.008 0.000 2.080 552 R HA 0.120 4.458 4.340 -0.003 0.000 0.222 552 R C 1.060 177.374 176.300 0.024 0.000 1.107 552 R CA 0.621 56.708 56.100 -0.021 0.000 0.980 552 R CB -0.178 30.048 30.300 -0.123 0.000 0.879 552 R HN 0.516 nan 8.270 nan 0.000 0.439 553 Q N 0.000 119.807 119.800 0.012 0.000 2.315 553 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 553 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 553 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 553 Q HN 0.000 nan 8.270 nan 0.000 0.481