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 2r9k_1_B DATA FIRST_RESID 249 DATA SEQUENCE AVTCTASEPI VRIVGRNGMT VDVRDDDFHD GNQIQLWPSK SNNDPNQLWT DATA SEQUENCE IKKDGTIRSN GScLTTYGYT AGVYVMIFDc NTAVREATIW QIWGNGTIIN DATA SEQUENCE PRSNLVLAAS SGIKGTTLTV QTLDYTLGQG WLAGNDTAPR ETTIYGFRDL DATA SEQUENCE cMESAGGSVY VETcTAGQEN QRWALYGDGS IRPKQLQSQc LTNGRDSIST DATA SEQUENCE VINIVScSAG SSGQRWVFTN EGAILNLKNG LAMDVAQANP SLQRIIIYPA DATA SEQUENCE TGNPNQMWLP VP 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.595 177.584 0.019 0.000 1.274 249 A CA 0.000 52.046 52.037 0.016 0.000 0.836 249 A CB 0.000 19.007 19.000 0.011 0.000 0.831 250 V N 3.248 123.174 119.914 0.019 0.000 2.439 250 V HA 0.519 4.639 4.120 0.000 0.000 0.271 250 V C -0.178 175.931 176.094 0.024 0.000 1.040 250 V CA 1.035 63.347 62.300 0.020 0.000 1.002 250 V CB 0.269 32.102 31.823 0.018 0.000 1.000 250 V HN 0.711 nan 8.190 nan 0.000 0.477 251 T N 2.482 117.051 114.554 0.025 0.000 2.900 251 T HA 0.400 4.750 4.350 0.000 0.000 0.303 251 T C -0.005 174.710 174.700 0.026 0.000 1.142 251 T CA -0.539 61.578 62.100 0.029 0.000 1.007 251 T CB 1.560 70.448 68.868 0.034 0.000 1.156 251 T HN 0.799 nan 8.240 nan 0.000 0.490 252 C N -1.043 118.273 119.300 0.027 0.000 3.359 252 C HA 0.487 4.948 4.460 0.000 0.000 0.258 252 C C 0.923 175.929 174.990 0.027 0.000 1.840 252 C CA -0.713 58.320 59.018 0.025 0.000 1.746 252 C CB -1.510 26.243 27.740 0.021 0.000 3.306 252 C HN 0.959 nan 8.230 nan 0.000 0.485 253 T N 1.045 115.618 114.554 0.031 0.000 2.946 253 T HA 0.411 4.761 4.350 0.000 0.000 0.311 253 T C 0.972 175.692 174.700 0.033 0.000 1.063 253 T CA 1.342 63.463 62.100 0.034 0.000 1.139 253 T CB 0.681 69.574 68.868 0.042 0.000 0.994 253 T HN 1.038 nan 8.240 nan 0.000 0.547 254 A N 3.772 126.612 122.820 0.032 0.000 2.591 254 A HA 0.470 4.790 4.320 0.000 0.000 0.204 254 A C 1.007 178.610 177.584 0.032 0.000 1.410 254 A CA -0.254 51.801 52.037 0.030 0.000 1.065 254 A CB 0.517 19.532 19.000 0.025 0.000 1.362 254 A HN 0.657 nan 8.150 nan 0.000 0.566 255 S N 0.560 116.280 115.700 0.034 0.000 2.654 255 S HA 0.465 4.935 4.470 0.000 0.000 0.283 255 S C -0.446 174.179 174.600 0.041 0.000 1.180 255 S CA -0.353 57.867 58.200 0.034 0.000 1.021 255 S CB 0.959 64.178 63.200 0.032 0.000 1.018 255 S HN 0.398 nan 8.310 nan 0.000 0.532 256 E N 2.771 122.995 120.200 0.040 0.000 2.376 256 E HA 0.252 4.603 4.350 0.000 0.000 0.236 256 E C -2.347 174.282 176.600 0.048 0.000 0.962 256 E CA -1.703 54.726 56.400 0.048 0.000 0.768 256 E CB 0.771 30.499 29.700 0.046 0.000 1.236 256 E HN 0.377 nan 8.360 nan 0.000 0.431 257 P HA 0.088 nan 4.420 nan 0.000 0.271 257 P C -0.470 176.867 177.300 0.062 0.000 1.218 257 P CA -0.393 62.739 63.100 0.053 0.000 0.780 257 P CB 0.849 32.584 31.700 0.058 0.000 0.901 258 I N 2.673 123.275 120.570 0.053 0.000 2.382 258 I HA 0.490 4.660 4.170 0.000 0.000 0.285 258 I C -0.697 175.460 176.117 0.066 0.000 1.007 258 I CA -0.891 60.443 61.300 0.057 0.000 1.142 258 I CB 1.384 39.396 38.000 0.020 0.000 1.289 258 I HN 0.237 nan 8.210 nan 0.000 0.453 259 V N 3.442 123.421 119.914 0.109 0.000 3.141 259 V HA 0.688 4.808 4.120 0.000 0.000 0.312 259 V C 0.081 176.287 176.094 0.187 0.000 1.157 259 V CA -1.148 61.223 62.300 0.119 0.000 1.041 259 V CB 1.606 33.494 31.823 0.109 0.000 1.071 259 V HN 0.788 nan 8.190 nan 0.000 0.441 260 R N 0.809 121.411 120.500 0.170 0.000 2.679 260 R HA 0.655 4.995 4.340 0.000 0.000 0.269 260 R C -0.884 175.537 176.300 0.201 0.000 1.076 260 R CA -0.274 55.961 56.100 0.225 0.000 1.160 260 R CB 0.663 31.061 30.300 0.163 0.000 1.054 260 R HN 0.705 nan 8.270 nan 0.000 0.507 261 I N 1.459 122.147 120.570 0.196 0.000 2.439 261 I HA 0.240 4.410 4.170 0.000 0.000 0.285 261 I C -0.708 175.532 176.117 0.204 0.000 1.021 261 I CA -0.834 60.533 61.300 0.112 0.000 1.091 261 I CB 2.007 39.933 38.000 -0.124 0.000 1.242 261 I HN 0.181 nan 8.210 nan 0.000 0.439 262 V N 5.309 125.367 119.914 0.240 0.000 2.483 262 V HA 0.812 4.932 4.120 0.000 0.000 0.295 262 V C 0.553 176.811 176.094 0.272 0.000 1.035 262 V CA -0.042 62.401 62.300 0.239 0.000 0.896 262 V CB 1.537 33.434 31.823 0.123 0.000 0.986 262 V HN 0.967 nan 8.190 nan 0.000 0.447 263 G N 3.313 112.199 108.800 0.144 0.000 3.310 263 G HA2 0.349 4.309 3.960 0.000 0.000 0.174 263 G HA3 0.349 4.309 3.960 0.000 0.000 0.174 263 G C -0.238 174.506 174.900 -0.260 0.000 1.097 263 G CA -0.905 43.972 45.100 -0.372 0.000 0.795 263 G HN 0.597 nan 8.290 nan 0.000 0.670 264 R N 0.863 121.105 120.500 -0.430 0.000 2.485 264 R HA 0.002 4.342 4.340 0.000 0.000 0.304 264 R C 0.312 176.583 176.300 -0.049 0.000 0.934 264 R CA 1.373 57.344 56.100 -0.214 0.000 1.102 264 R CB -0.851 29.314 30.300 -0.225 0.000 0.906 264 R HN 0.681 nan 8.270 nan 0.000 0.407 265 N N 2.566 121.273 118.700 0.011 0.000 2.782 265 N HA -0.228 4.513 4.740 0.000 0.000 0.251 265 N C 0.562 176.225 175.510 0.255 0.000 1.101 265 N CA 0.346 53.436 53.050 0.066 0.000 0.764 265 N CB -0.813 37.666 38.487 -0.013 0.000 1.122 265 N HN 0.998 nan 8.380 nan 0.000 0.561 266 G N -0.898 108.081 108.800 0.298 0.000 2.184 266 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 266 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 266 G C 0.194 175.150 174.900 0.093 0.000 0.975 266 G CA 0.800 46.000 45.100 0.166 0.000 0.642 266 G HN 0.361 nan 8.290 nan 0.000 0.536 267 M N 1.152 120.809 119.600 0.095 0.000 2.247 267 M HA 0.523 5.003 4.480 0.000 0.000 0.326 267 M C 1.172 177.580 176.300 0.181 0.000 1.134 267 M CA 0.453 55.816 55.300 0.105 0.000 1.136 267 M CB 1.097 33.741 32.600 0.073 0.000 1.454 267 M HN 0.402 nan 8.290 nan 0.000 0.467 268 T N -1.121 113.561 114.554 0.214 0.000 2.945 268 T HA 0.581 4.931 4.350 0.000 0.000 0.286 268 T C -0.314 174.545 174.700 0.264 0.000 1.025 268 T CA -1.050 61.201 62.100 0.252 0.000 1.039 268 T CB 0.985 69.990 68.868 0.227 0.000 1.068 268 T HN 0.366 nan 8.240 nan 0.000 0.497 269 V N 2.937 122.959 119.914 0.180 0.000 2.521 269 V HA 0.328 4.448 4.120 0.000 0.000 0.286 269 V C 0.311 176.594 176.094 0.315 0.000 1.034 269 V CA 0.140 62.455 62.300 0.025 0.000 1.045 269 V CB 0.531 32.056 31.823 -0.497 0.000 0.974 269 V HN 1.012 nan 8.190 nan 0.000 0.480 270 D N 3.773 124.333 120.400 0.266 0.000 2.970 270 D HA 0.261 4.901 4.640 0.000 0.000 0.230 270 D C -1.112 175.269 176.300 0.134 0.000 1.276 270 D CA -0.409 53.740 54.000 0.247 0.000 0.910 270 D CB 2.634 43.552 40.800 0.198 0.000 1.590 270 D HN 0.272 nan 8.370 nan 0.000 0.551 271 V N 4.535 124.478 119.914 0.049 0.000 2.427 271 V HA 0.222 4.342 4.120 0.000 0.000 0.268 271 V C 1.088 177.013 176.094 -0.280 0.000 1.046 271 V CA -0.387 61.815 62.300 -0.163 0.000 0.970 271 V CB 0.702 32.240 31.823 -0.476 0.000 1.001 271 V HN 0.425 nan 8.190 nan 0.000 0.476 272 R N 4.207 124.560 120.500 -0.245 0.000 2.458 272 R HA 0.026 4.366 4.340 0.000 0.000 0.303 272 R C 0.618 176.736 176.300 -0.304 0.000 1.013 272 R CA 0.565 56.496 56.100 -0.282 0.000 1.026 272 R CB -0.253 29.922 30.300 -0.209 0.000 0.948 272 R HN 0.931 nan 8.270 nan 0.000 0.417 273 D N 3.333 123.525 120.400 -0.347 0.000 2.907 273 D HA -0.198 4.442 4.640 0.000 0.000 0.226 273 D C -0.691 175.486 176.300 -0.205 0.000 1.141 273 D CA 1.546 55.387 54.000 -0.265 0.000 0.779 273 D CB -0.896 39.786 40.800 -0.197 0.000 1.095 273 D HN 0.921 nan 8.370 nan 0.000 0.430 274 D N -0.849 119.407 120.400 -0.240 0.000 2.955 274 D HA -0.241 4.399 4.640 0.000 0.000 0.226 274 D C -0.321 175.852 176.300 -0.212 0.000 1.178 274 D CA 1.405 55.309 54.000 -0.158 0.000 0.808 274 D CB -0.734 40.075 40.800 0.014 0.000 1.099 274 D HN 0.610 nan 8.370 nan 0.000 0.421 275 D N -0.547 119.627 120.400 -0.377 0.000 2.317 275 D HA 0.198 4.838 4.640 0.000 0.000 0.234 275 D C 0.219 176.231 176.300 -0.481 0.000 1.112 275 D CA -0.439 53.417 54.000 -0.241 0.000 0.840 275 D CB 0.115 40.847 40.800 -0.113 0.000 1.078 275 D HN -0.037 nan 8.370 nan 0.000 0.486 276 F N 2.101 122.018 119.950 -0.055 0.000 2.647 276 F HA 0.123 4.650 4.527 0.000 0.000 0.300 276 F C 0.698 176.443 175.800 -0.092 0.000 1.106 276 F CA -0.740 57.209 58.000 -0.085 0.000 1.313 276 F CB -0.409 38.543 39.000 -0.081 0.000 1.007 276 F HN 0.440 nan 8.300 nan 0.000 0.536 277 H N -0.963 118.106 119.070 -0.002 0.000 3.004 277 H HA 0.073 4.629 4.556 0.000 0.000 0.316 277 H C -0.165 175.103 175.328 -0.100 0.000 1.014 277 H CA -0.958 55.062 56.048 -0.046 0.000 1.454 277 H CB 0.205 29.941 29.762 -0.044 0.000 1.472 277 H HN -0.041 nan 8.280 nan 0.000 0.571 278 D N 3.805 124.055 120.400 -0.251 0.000 2.661 278 D HA 0.127 4.767 4.640 0.000 0.000 0.244 278 D C 1.401 177.524 176.300 -0.294 0.000 1.196 278 D CA 2.036 55.679 54.000 -0.595 0.000 0.881 278 D CB 0.146 40.260 40.800 -1.144 0.000 1.141 278 D HN 0.995 nan 8.370 nan 0.000 0.530 279 G N 2.558 111.302 108.800 -0.094 0.000 2.255 279 G HA2 -0.261 3.699 3.960 0.000 0.000 0.196 279 G HA3 -0.261 3.699 3.960 0.000 0.000 0.196 279 G C 0.524 175.433 174.900 0.014 0.000 0.998 279 G CA -0.287 44.927 45.100 0.191 0.000 0.656 279 G HN 0.578 nan 8.290 nan 0.000 0.490 280 N N 1.491 119.935 118.700 -0.426 0.000 2.454 280 N HA 0.307 5.047 4.740 0.000 0.000 0.254 280 N C 0.571 176.019 175.510 -0.104 0.000 1.228 280 N CA 0.420 53.273 53.050 -0.328 0.000 0.900 280 N CB 0.289 38.484 38.487 -0.487 0.000 1.089 280 N HN 0.551 nan 8.380 nan 0.000 0.449 281 Q N 1.584 121.316 119.800 -0.112 0.000 2.340 281 Q HA 0.249 4.589 4.340 0.000 0.000 0.249 281 Q C -0.138 175.831 176.000 -0.052 0.000 0.957 281 Q CA -0.238 55.517 55.803 -0.080 0.000 0.882 281 Q CB 1.049 29.663 28.738 -0.207 0.000 1.235 281 Q HN 0.508 nan 8.270 nan 0.000 0.439 282 I N 2.280 122.854 120.570 0.006 0.000 2.428 282 I HA 0.167 4.337 4.170 0.000 0.000 0.296 282 I C 0.345 176.464 176.117 0.004 0.000 0.985 282 I CA -0.109 61.194 61.300 0.004 0.000 1.260 282 I CB 1.071 39.060 38.000 -0.019 0.000 1.389 282 I HN 0.736 nan 8.210 nan 0.000 0.484 283 Q N 4.483 124.304 119.800 0.034 0.000 2.892 283 Q HA 0.709 5.049 4.340 0.000 0.000 0.307 283 Q C -1.636 174.459 176.000 0.159 0.000 1.039 283 Q CA -1.002 54.856 55.803 0.090 0.000 0.792 283 Q CB 2.259 31.063 28.738 0.110 0.000 1.504 283 Q HN 0.359 nan 8.270 nan 0.000 0.487 284 L N 1.476 122.831 121.223 0.219 0.000 2.280 284 L HA 0.565 4.905 4.340 0.000 0.000 0.287 284 L C -1.639 175.437 176.870 0.344 0.000 1.023 284 L CA 0.027 55.020 54.840 0.255 0.000 0.819 284 L CB 1.036 43.213 42.059 0.198 0.000 1.212 284 L HN 0.688 nan 8.230 nan 0.000 0.420 285 W N 6.727 128.078 121.300 0.085 0.000 3.107 285 W HA 0.419 5.079 4.660 0.000 0.000 0.331 285 W C -2.634 173.928 176.519 0.073 0.000 1.204 285 W CA -1.946 55.439 57.345 0.066 0.000 1.184 285 W CB 2.511 32.004 29.460 0.055 0.000 1.421 285 W HN 0.311 nan 8.180 nan 0.000 0.544 286 P HA -0.024 nan 4.420 nan 0.000 0.269 286 P C -0.304 177.072 177.300 0.126 0.000 1.209 286 P CA 0.448 63.508 63.100 -0.066 0.000 0.776 286 P CB 0.921 32.487 31.700 -0.223 0.000 0.876 287 S N 1.912 117.679 115.700 0.112 0.000 2.525 287 S HA 0.006 4.476 4.470 0.000 0.000 0.285 287 S C 1.021 175.694 174.600 0.121 0.000 1.283 287 S CA -0.015 58.264 58.200 0.132 0.000 1.072 287 S CB -0.210 63.046 63.200 0.093 0.000 0.867 287 S HN 0.254 nan 8.310 nan 0.000 0.492 288 K N 2.723 123.210 120.400 0.145 0.000 2.459 288 K HA 0.101 4.422 4.320 0.000 0.000 0.193 288 K C 0.730 177.377 176.600 0.078 0.000 1.030 288 K CA 0.358 56.717 56.287 0.121 0.000 1.026 288 K CB 0.018 32.597 32.500 0.131 0.000 0.809 288 K HN 0.701 nan 8.250 nan 0.000 0.504 289 S N 1.441 117.183 115.700 0.071 0.000 3.473 289 S HA -0.181 4.290 4.470 0.000 0.000 0.339 289 S C -0.068 174.558 174.600 0.042 0.000 1.148 289 S CA 1.317 59.547 58.200 0.051 0.000 0.969 289 S CB -1.474 61.750 63.200 0.039 0.000 0.936 289 S HN 0.690 nan 8.310 nan 0.000 0.530 290 N N 0.169 118.896 118.700 0.045 0.000 3.061 290 N HA 0.506 5.246 4.740 0.000 0.000 0.346 290 N C -0.194 175.330 175.510 0.023 0.000 1.392 290 N CA -1.063 52.006 53.050 0.032 0.000 0.762 290 N CB 0.077 38.584 38.487 0.033 0.000 1.367 290 N HN -0.067 nan 8.380 nan 0.000 0.607 291 N N -0.807 117.900 118.700 0.011 0.000 2.279 291 N HA 0.172 4.912 4.740 0.000 0.000 0.226 291 N C -1.258 174.244 175.510 -0.014 0.000 1.126 291 N CA -0.176 52.872 53.050 -0.003 0.000 0.846 291 N CB -0.250 38.232 38.487 -0.009 0.000 1.050 291 N HN 0.460 nan 8.380 nan 0.000 0.502 292 D N 0.746 121.146 120.400 -0.000 0.000 2.417 292 D HA 0.044 4.684 4.640 0.000 0.000 0.250 292 D C -1.258 175.030 176.300 -0.019 0.000 1.166 292 D CA -1.417 52.582 54.000 -0.001 0.000 0.881 292 D CB 1.149 41.962 40.800 0.021 0.000 1.164 292 D HN 0.089 nan 8.370 nan 0.000 0.467 293 P HA -0.144 nan 4.420 nan 0.000 0.221 293 P C 0.775 178.028 177.300 -0.079 0.000 1.145 293 P CA 0.955 63.987 63.100 -0.114 0.000 0.795 293 P CB 0.013 31.576 31.700 -0.227 0.000 0.775 294 N N -0.811 117.935 118.700 0.077 0.000 2.512 294 N HA -0.120 4.620 4.740 0.000 0.000 0.183 294 N C 1.328 176.797 175.510 -0.069 0.000 1.073 294 N CA 0.427 53.503 53.050 0.043 0.000 0.911 294 N CB -0.492 37.994 38.487 -0.002 0.000 0.964 294 N HN 0.148 nan 8.380 nan 0.000 0.447 295 Q N 0.143 119.922 119.800 -0.035 0.000 2.175 295 Q HA 0.350 4.690 4.340 0.000 0.000 0.225 295 Q C -0.819 175.202 176.000 0.035 0.000 0.837 295 Q CA -0.093 55.766 55.803 0.095 0.000 1.032 295 Q CB 0.875 29.695 28.738 0.136 0.000 1.137 295 Q HN 0.394 nan 8.270 nan 0.000 0.483 296 L N 0.298 121.352 121.223 -0.282 0.000 2.408 296 L HA 0.537 4.877 4.340 0.000 0.000 0.268 296 L C -1.545 174.982 176.870 -0.572 0.000 0.986 296 L CA -0.737 53.967 54.840 -0.226 0.000 0.820 296 L CB 1.598 43.580 42.059 -0.128 0.000 1.303 296 L HN 0.093 nan 8.230 nan 0.000 0.411 297 W N 1.258 122.563 121.300 0.008 0.000 2.839 297 W HA 0.464 5.124 4.660 0.000 0.000 0.334 297 W C -0.423 176.096 176.519 -0.000 0.000 1.064 297 W CA -0.473 56.868 57.345 -0.006 0.000 1.236 297 W CB 2.296 31.730 29.460 -0.044 0.000 1.405 297 W HN 0.205 nan 8.180 nan 0.000 0.478 298 T N 4.398 119.055 114.554 0.171 0.000 2.738 298 T HA 0.301 4.652 4.350 0.000 0.000 0.298 298 T C -0.135 174.649 174.700 0.141 0.000 0.962 298 T CA -0.469 61.702 62.100 0.119 0.000 0.972 298 T CB 0.102 69.006 68.868 0.060 0.000 0.928 298 T HN 0.059 nan 8.240 nan 0.000 0.474 299 I N 5.204 125.848 120.570 0.122 0.000 2.357 299 I HA 0.088 4.258 4.170 0.000 0.000 0.300 299 I C 0.973 177.148 176.117 0.096 0.000 1.159 299 I CA 0.040 61.405 61.300 0.110 0.000 1.339 299 I CB -0.273 37.784 38.000 0.095 0.000 1.458 299 I HN 0.244 nan 8.210 nan 0.000 0.577 300 K N 5.597 126.058 120.400 0.103 0.000 2.107 300 K HA 0.246 4.566 4.320 0.000 0.000 0.251 300 K C 1.017 177.666 176.600 0.081 0.000 1.012 300 K CA -0.517 55.822 56.287 0.086 0.000 0.920 300 K CB 0.926 33.479 32.500 0.089 0.000 1.033 300 K HN 0.352 nan 8.250 nan 0.000 0.478 301 K N 0.915 121.355 120.400 0.066 0.000 2.288 301 K HA -0.107 4.214 4.320 0.000 0.000 0.201 301 K C 0.688 177.324 176.600 0.060 0.000 1.048 301 K CA 1.219 57.542 56.287 0.060 0.000 0.956 301 K CB 0.129 32.658 32.500 0.048 0.000 0.746 301 K HN 0.548 nan 8.250 nan 0.000 0.461 302 D N -0.722 119.716 120.400 0.063 0.000 2.325 302 D HA 0.035 4.675 4.640 0.000 0.000 0.225 302 D C 0.987 177.328 176.300 0.068 0.000 1.096 302 D CA 0.492 54.526 54.000 0.058 0.000 0.844 302 D CB 0.200 41.031 40.800 0.052 0.000 0.925 302 D HN 0.211 nan 8.370 nan 0.000 0.513 303 G N 0.287 109.140 108.800 0.087 0.000 2.179 303 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 303 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 303 G C 0.482 175.476 174.900 0.158 0.000 0.977 303 G CA 0.586 45.751 45.100 0.108 0.000 0.641 303 G HN 0.810 nan 8.290 nan 0.000 0.533 304 T N -0.922 113.725 114.554 0.154 0.000 2.909 304 T HA 0.712 5.063 4.350 0.000 0.000 0.289 304 T C 0.163 174.989 174.700 0.210 0.000 1.005 304 T CA -0.694 61.532 62.100 0.211 0.000 1.084 304 T CB 2.068 71.039 68.868 0.172 0.000 0.975 304 T HN 0.515 nan 8.240 nan 0.000 0.509 305 I N 2.773 123.490 120.570 0.245 0.000 2.382 305 I HA 0.410 4.580 4.170 0.000 0.000 0.285 305 I C 0.435 176.780 176.117 0.380 0.000 1.007 305 I CA -0.853 60.576 61.300 0.215 0.000 1.142 305 I CB 1.230 39.223 38.000 -0.013 0.000 1.289 305 I HN 0.527 nan 8.210 nan 0.000 0.453 306 R N 3.780 124.495 120.500 0.359 0.000 2.589 306 R HA 0.638 4.978 4.340 0.000 0.000 0.293 306 R C -0.707 175.602 176.300 0.015 0.000 0.963 306 R CA -0.772 55.475 56.100 0.245 0.000 0.905 306 R CB 2.389 32.761 30.300 0.119 0.000 1.144 306 R HN 0.484 nan 8.270 nan 0.000 0.459 307 S N 1.448 117.015 115.700 -0.222 0.000 2.647 307 S HA 0.161 4.632 4.470 0.000 0.000 0.300 307 S C -0.129 174.308 174.600 -0.270 0.000 1.129 307 S CA -0.519 57.359 58.200 -0.538 0.000 1.029 307 S CB 0.536 63.020 63.200 -1.194 0.000 1.007 307 S HN 0.804 nan 8.310 nan 0.000 0.484 308 N N 3.311 121.787 118.700 -0.373 0.000 2.708 308 N HA -0.211 4.529 4.740 0.000 0.000 0.249 308 N C 0.831 176.143 175.510 -0.331 0.000 1.097 308 N CA 2.266 55.020 53.050 -0.494 0.000 0.710 308 N CB -1.185 36.625 38.487 -1.128 0.000 1.032 308 N HN 1.499 nan 8.380 nan 0.000 0.551 309 G N -3.106 105.590 108.800 -0.172 0.000 2.234 309 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 309 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 309 G C 0.085 174.980 174.900 -0.009 0.000 0.997 309 G CA 0.743 45.793 45.100 -0.083 0.000 0.623 309 G HN 1.497 nan 8.290 nan 0.000 0.514 310 S N -0.916 114.799 115.700 0.024 0.000 2.664 310 S HA 0.738 5.208 4.470 0.000 0.000 0.304 310 S C 0.180 174.900 174.600 0.199 0.000 1.099 310 S CA -0.342 57.931 58.200 0.122 0.000 1.003 310 S CB 2.254 65.534 63.200 0.135 0.000 1.092 310 S HN 0.788 nan 8.310 nan 0.000 0.525 311 c N 1.557 120.307 118.600 0.251 0.000 2.466 311 c HA 0.480 5.050 4.570 0.000 0.000 0.379 311 c C 0.498 174.806 174.090 0.362 0.000 1.251 311 c CA -0.636 55.875 56.329 0.303 0.000 2.263 311 c CB -0.043 42.629 42.510 0.269 0.000 2.511 311 c HN 0.856 nan 8.230 nan 0.000 0.573 312 L N 3.994 125.439 121.223 0.370 0.000 2.456 312 L HA 0.273 4.613 4.340 0.000 0.000 0.277 312 L C 0.157 177.248 176.870 0.368 0.000 1.124 312 L CA 1.428 56.373 54.840 0.175 0.000 0.880 312 L CB -0.075 41.774 42.059 -0.351 0.000 1.192 312 L HN 0.818 nan 8.230 nan 0.000 0.463 313 T N 2.879 117.623 114.554 0.317 0.000 2.848 313 T HA 0.262 4.613 4.350 0.000 0.000 0.285 313 T C -0.186 174.653 174.700 0.232 0.000 0.995 313 T CA -0.493 61.783 62.100 0.293 0.000 0.970 313 T CB 1.433 70.412 68.868 0.186 0.000 0.976 313 T HN 0.596 nan 8.240 nan 0.000 0.441 314 T N 1.630 116.278 114.554 0.157 0.000 2.897 314 T HA 0.207 4.557 4.350 0.000 0.000 0.294 314 T C 0.891 175.491 174.700 -0.167 0.000 1.004 314 T CA -0.349 61.758 62.100 0.011 0.000 1.106 314 T CB 0.245 69.030 68.868 -0.137 0.000 0.949 314 T HN 0.620 nan 8.240 nan 0.000 0.520 315 Y N 4.408 124.495 120.300 -0.355 0.000 2.242 315 Y HA 0.259 4.809 4.550 0.000 0.000 0.291 315 Y C 1.142 176.759 175.900 -0.472 0.000 1.137 315 Y CA 1.806 59.613 58.100 -0.488 0.000 1.181 315 Y CB -0.230 37.721 38.460 -0.850 0.000 0.989 315 Y HN 0.820 nan 8.280 nan 0.000 0.527 316 G N -2.742 105.731 108.800 -0.544 0.000 2.753 316 G HA2 0.262 4.222 3.960 0.000 0.000 0.303 316 G HA3 0.262 4.222 3.960 0.000 0.000 0.303 316 G C -1.654 172.505 174.900 -1.236 0.000 1.242 316 G CA -0.555 44.022 45.100 -0.871 0.000 0.810 316 G HN 0.010 nan 8.290 nan 0.000 0.515 317 Y N 0.446 120.689 120.300 -0.095 0.000 2.713 317 Y HA 0.523 5.073 4.550 0.000 0.000 0.269 317 Y C 0.416 176.286 175.900 -0.050 0.000 1.106 317 Y CA -0.634 57.414 58.100 -0.086 0.000 1.174 317 Y CB 0.955 39.354 38.460 -0.101 0.000 1.186 317 Y HN 0.275 nan 8.280 nan 0.000 0.555 318 T N 0.674 115.182 114.554 -0.076 0.000 2.916 318 T HA 0.620 4.971 4.350 0.000 0.000 0.298 318 T C -0.029 174.659 174.700 -0.020 0.000 1.031 318 T CA -0.880 61.209 62.100 -0.017 0.000 0.993 318 T CB 1.689 70.560 68.868 0.006 0.000 1.045 318 T HN 0.268 nan 8.240 nan 0.000 0.454 319 A N 1.586 124.401 122.820 -0.008 0.000 2.540 319 A HA 0.485 4.806 4.320 0.000 0.000 0.264 319 A C 1.523 179.111 177.584 0.006 0.000 1.080 319 A CA 0.812 52.847 52.037 -0.003 0.000 0.776 319 A CB -1.157 17.841 19.000 -0.003 0.000 1.011 319 A HN 1.693 nan 8.150 nan 0.000 0.514 320 G N 0.999 109.807 108.800 0.013 0.000 2.296 320 G HA2 0.007 3.968 3.960 0.000 0.000 0.188 320 G HA3 0.007 3.968 3.960 0.000 0.000 0.188 320 G C 0.365 175.291 174.900 0.043 0.000 1.000 320 G CA 0.224 45.341 45.100 0.028 0.000 0.672 320 G HN 2.149 nan 8.290 nan 0.000 0.483 321 V N 0.308 120.239 119.914 0.029 0.000 2.834 321 V HA 0.770 4.890 4.120 0.000 0.000 0.301 321 V C 0.643 176.768 176.094 0.051 0.000 1.066 321 V CA -0.999 61.315 62.300 0.024 0.000 1.052 321 V CB 0.431 32.268 31.823 0.023 0.000 1.021 321 V HN 0.997 nan 8.190 nan 0.000 0.480 322 Y N 2.311 122.589 120.300 -0.037 0.000 2.298 322 Y HA 0.759 5.309 4.550 0.000 0.000 0.329 322 Y C -0.042 175.881 175.900 0.038 0.000 1.293 322 Y CA -1.308 56.778 58.100 -0.022 0.000 1.388 322 Y CB 0.497 38.912 38.460 -0.074 0.000 1.309 322 Y HN 0.477 nan 8.280 nan 0.000 0.544 323 V N 4.498 124.574 119.914 0.270 0.000 2.483 323 V HA 0.431 4.551 4.120 0.000 0.000 0.295 323 V C 0.174 176.413 176.094 0.241 0.000 1.035 323 V CA -0.820 61.588 62.300 0.180 0.000 0.896 323 V CB 1.019 32.864 31.823 0.037 0.000 0.986 323 V HN 0.939 nan 8.190 nan 0.000 0.447 324 M N 3.772 123.514 119.600 0.237 0.000 2.691 324 M HA 0.761 5.241 4.480 0.000 0.000 0.293 324 M C -1.293 175.140 176.300 0.221 0.000 1.259 324 M CA -0.898 54.554 55.300 0.254 0.000 0.827 324 M CB 2.209 35.035 32.600 0.376 0.000 1.753 324 M HN 0.408 nan 8.290 nan 0.000 0.465 325 I N 1.376 122.050 120.570 0.173 0.000 2.396 325 I HA 0.629 4.799 4.170 0.000 0.000 0.292 325 I C -1.820 174.449 176.117 0.253 0.000 0.999 325 I CA -0.207 61.209 61.300 0.194 0.000 1.310 325 I CB 0.812 38.846 38.000 0.057 0.000 1.404 325 I HN 0.647 nan 8.210 nan 0.000 0.496 326 F N 5.555 125.574 119.950 0.116 0.000 2.650 326 F HA 0.230 4.757 4.527 0.000 0.000 0.310 326 F C -0.430 175.431 175.800 0.101 0.000 1.112 326 F CA -0.995 57.063 58.000 0.096 0.000 0.986 326 F CB 1.132 40.186 39.000 0.090 0.000 1.285 326 F HN 0.461 nan 8.300 nan 0.000 0.440 327 D N 3.130 123.583 120.400 0.089 0.000 2.662 327 D HA -0.109 4.532 4.640 0.000 0.000 0.233 327 D C 1.005 177.477 176.300 0.286 0.000 1.129 327 D CA 0.511 54.601 54.000 0.149 0.000 0.851 327 D CB 0.989 41.825 40.800 0.060 0.000 1.152 327 D HN 0.661 nan 8.370 nan 0.000 0.507 328 c N 3.898 122.609 118.600 0.186 0.000 2.435 328 c HA -0.095 4.475 4.570 0.000 0.000 0.279 328 c C 2.135 176.303 174.090 0.131 0.000 1.321 328 c CA 0.112 56.536 56.329 0.160 0.000 1.752 328 c CB -0.811 41.771 42.510 0.120 0.000 1.959 328 c HN 0.657 nan 8.230 nan 0.000 0.500 329 N N 0.617 119.387 118.700 0.118 0.000 2.446 329 N HA -0.057 4.683 4.740 0.000 0.000 0.179 329 N C 1.647 177.218 175.510 0.102 0.000 1.054 329 N CA 1.719 54.822 53.050 0.089 0.000 0.905 329 N CB -0.385 38.142 38.487 0.067 0.000 0.973 329 N HN 0.740 nan 8.380 nan 0.000 0.448 330 T N -3.095 111.557 114.554 0.164 0.000 2.971 330 T HA 0.452 4.802 4.350 0.000 0.000 0.252 330 T C 0.829 175.626 174.700 0.161 0.000 1.022 330 T CA -0.334 61.876 62.100 0.183 0.000 0.980 330 T CB 0.267 69.281 68.868 0.243 0.000 1.044 330 T HN 0.099 nan 8.240 nan 0.000 0.501 331 A N 1.751 124.663 122.820 0.153 0.000 2.386 331 A HA 0.582 4.902 4.320 0.000 0.000 0.248 331 A C 0.432 177.965 177.584 -0.085 0.000 1.082 331 A CA -0.496 51.477 52.037 -0.107 0.000 0.789 331 A CB 0.135 19.089 19.000 -0.077 0.000 1.025 331 A HN 0.327 nan 8.150 nan 0.000 0.490 332 V N 3.865 123.689 119.914 -0.149 0.000 2.475 332 V HA -0.066 4.054 4.120 0.000 0.000 0.292 332 V C 1.949 178.004 176.094 -0.064 0.000 1.003 332 V CA 0.755 62.999 62.300 -0.093 0.000 1.120 332 V CB -0.362 31.409 31.823 -0.087 0.000 0.937 332 V HN 1.064 nan 8.190 nan 0.000 0.476 333 R N 3.645 124.118 120.500 -0.045 0.000 2.119 333 R HA -0.218 4.122 4.340 0.000 0.000 0.246 333 R C 1.791 178.059 176.300 -0.053 0.000 1.146 333 R CA 2.206 58.288 56.100 -0.030 0.000 0.962 333 R CB 0.120 30.407 30.300 -0.023 0.000 0.863 333 R HN 0.802 nan 8.270 nan 0.000 0.442 334 E N -0.274 119.883 120.200 -0.072 0.000 2.265 334 E HA -0.110 4.240 4.350 0.000 0.000 0.196 334 E C 1.514 178.042 176.600 -0.120 0.000 0.996 334 E CA 1.215 57.557 56.400 -0.097 0.000 0.832 334 E CB -0.040 29.596 29.700 -0.106 0.000 0.756 334 E HN 0.461 nan 8.360 nan 0.000 0.491 335 A N 0.217 122.991 122.820 -0.078 0.000 2.206 335 A HA -0.033 4.287 4.320 0.000 0.000 0.211 335 A C 1.967 179.457 177.584 -0.156 0.000 1.158 335 A CA 1.404 53.367 52.037 -0.123 0.000 0.761 335 A CB -0.378 18.567 19.000 -0.092 0.000 0.801 335 A HN 0.302 nan 8.150 nan 0.000 0.473 336 T N -3.129 111.362 114.554 -0.104 0.000 3.044 336 T HA 0.383 4.733 4.350 0.000 0.000 0.260 336 T C 0.182 174.865 174.700 -0.027 0.000 1.019 336 T CA -0.324 61.805 62.100 0.048 0.000 0.921 336 T CB -0.218 68.718 68.868 0.114 0.000 1.053 336 T HN 0.045 nan 8.240 nan 0.000 0.533 337 I N 2.035 122.426 120.570 -0.299 0.000 2.353 337 I HA 0.510 4.680 4.170 0.000 0.000 0.293 337 I C -0.853 174.916 176.117 -0.580 0.000 0.992 337 I CA -1.559 59.589 61.300 -0.253 0.000 1.268 337 I CB 0.300 38.204 38.000 -0.159 0.000 1.387 337 I HN 0.343 nan 8.210 nan 0.000 0.478 338 W N 4.361 125.640 121.300 -0.035 0.000 3.032 338 W HA 0.526 5.187 4.660 0.000 0.000 0.335 338 W C -0.582 175.910 176.519 -0.044 0.000 1.154 338 W CA -0.536 56.763 57.345 -0.076 0.000 1.204 338 W CB 1.224 30.610 29.460 -0.124 0.000 1.416 338 W HN 0.318 nan 8.180 nan 0.000 0.521 339 Q N 2.479 122.380 119.800 0.168 0.000 2.333 339 Q HA 0.518 4.858 4.340 0.000 0.000 0.268 339 Q C -0.771 175.254 176.000 0.042 0.000 1.007 339 Q CA -0.837 55.051 55.803 0.142 0.000 0.810 339 Q CB 2.197 31.074 28.738 0.232 0.000 1.264 339 Q HN 0.391 nan 8.270 nan 0.000 0.452 340 I N 2.818 123.468 120.570 0.133 0.000 2.287 340 I HA 0.189 4.359 4.170 0.000 0.000 0.290 340 I C -0.478 175.824 176.117 0.309 0.000 1.069 340 I CA -0.554 60.822 61.300 0.126 0.000 1.237 340 I CB 0.248 38.310 38.000 0.102 0.000 1.418 340 I HN 0.360 nan 8.210 nan 0.000 0.481 341 W N 4.312 125.682 121.300 0.116 0.000 2.184 341 W HA 0.264 4.924 4.660 0.000 0.000 0.338 341 W C 1.510 178.093 176.519 0.106 0.000 1.257 341 W CA -0.957 56.452 57.345 0.107 0.000 1.243 341 W CB 0.180 29.707 29.460 0.113 0.000 1.122 341 W HN 0.619 nan 8.180 nan 0.000 0.585 342 G N 1.817 110.799 108.800 0.302 0.000 2.450 342 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 342 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 342 G C 0.965 175.994 174.900 0.214 0.000 1.130 342 G CA 1.049 46.272 45.100 0.206 0.000 0.760 342 G HN 0.569 nan 8.290 nan 0.000 0.557 343 N N -0.081 118.771 118.700 0.253 0.000 2.434 343 N HA 0.317 5.057 4.740 0.000 0.000 0.196 343 N C 1.426 177.081 175.510 0.243 0.000 1.183 343 N CA 0.948 54.137 53.050 0.232 0.000 0.849 343 N CB 0.151 38.764 38.487 0.211 0.000 0.992 343 N HN 0.430 nan 8.380 nan 0.000 0.460 344 G N -1.502 107.451 108.800 0.255 0.000 2.254 344 G HA2 -0.270 3.690 3.960 0.000 0.000 0.225 344 G HA3 -0.270 3.690 3.960 0.000 0.000 0.225 344 G C 0.143 175.182 174.900 0.232 0.000 1.003 344 G CA 0.178 45.403 45.100 0.209 0.000 0.622 344 G HN 0.425 nan 8.290 nan 0.000 0.507 345 T N 1.980 116.675 114.554 0.235 0.000 2.834 345 T HA 0.530 4.880 4.350 0.000 0.000 0.298 345 T C 0.535 175.162 174.700 -0.121 0.000 0.966 345 T CA 0.347 62.490 62.100 0.072 0.000 1.141 345 T CB 0.952 69.799 68.868 -0.035 0.000 0.905 345 T HN 0.330 nan 8.240 nan 0.000 0.535 346 I N 4.559 125.102 120.570 -0.045 0.000 2.328 346 I HA 0.464 4.635 4.170 0.000 0.000 0.287 346 I C -0.111 175.945 176.117 -0.102 0.000 1.012 346 I CA -0.552 60.654 61.300 -0.156 0.000 1.195 346 I CB 0.993 38.823 38.000 -0.283 0.000 1.350 346 I HN 0.508 nan 8.210 nan 0.000 0.464 347 I N 6.034 126.497 120.570 -0.178 0.000 2.474 347 I HA 0.331 4.501 4.170 0.000 0.000 0.294 347 I C -0.353 175.737 176.117 -0.044 0.000 1.005 347 I CA -0.548 60.648 61.300 -0.174 0.000 1.113 347 I CB 1.764 39.448 38.000 -0.527 0.000 1.289 347 I HN 0.526 nan 8.210 nan 0.000 0.436 348 N N 8.197 126.757 118.700 -0.233 0.000 2.469 348 N HA 0.377 5.117 4.740 0.000 0.000 0.239 348 N C -2.114 173.226 175.510 -0.283 0.000 1.053 348 N CA -1.765 50.936 53.050 -0.582 0.000 0.937 348 N CB 1.325 39.232 38.487 -0.965 0.000 1.163 348 N HN 0.280 nan 8.380 nan 0.000 0.509 349 P HA -0.184 nan 4.420 nan 0.000 0.216 349 P C 1.188 178.444 177.300 -0.072 0.000 1.153 349 P CA 0.939 63.993 63.100 -0.077 0.000 0.858 349 P CB 0.241 31.916 31.700 -0.041 0.000 0.789 350 R N 0.588 121.026 120.500 -0.103 0.000 2.083 350 R HA -0.116 4.224 4.340 0.000 0.000 0.237 350 R C 2.257 178.552 176.300 -0.007 0.000 1.137 350 R CA 2.578 58.637 56.100 -0.068 0.000 0.951 350 R CB -1.530 28.721 30.300 -0.081 0.000 0.851 350 R HN 0.254 nan 8.270 nan 0.000 0.434 351 S N -0.583 115.142 115.700 0.042 0.000 2.470 351 S HA -0.025 4.445 4.470 0.000 0.000 0.225 351 S C 0.867 175.473 174.600 0.011 0.000 1.006 351 S CA 0.537 58.795 58.200 0.096 0.000 0.934 351 S CB -0.334 62.886 63.200 0.033 0.000 0.778 351 S HN 0.599 nan 8.310 nan 0.000 0.517 352 N N 0.515 119.199 118.700 -0.027 0.000 2.741 352 N HA -0.135 4.606 4.740 0.000 0.000 0.250 352 N C -0.817 174.674 175.510 -0.031 0.000 1.115 352 N CA 0.672 53.711 53.050 -0.019 0.000 0.724 352 N CB -1.209 37.285 38.487 0.011 0.000 1.090 352 N HN 0.512 nan 8.380 nan 0.000 0.558 353 L N -0.021 121.167 121.223 -0.058 0.000 2.298 353 L HA 0.788 5.128 4.340 0.000 0.000 0.268 353 L C 0.516 177.361 176.870 -0.042 0.000 1.010 353 L CA -1.047 53.763 54.840 -0.049 0.000 0.812 353 L CB 1.796 43.830 42.059 -0.041 0.000 1.331 353 L HN -0.048 nan 8.230 nan 0.000 0.450 354 V N -0.690 119.222 119.914 -0.003 0.000 2.962 354 V HA 0.515 4.635 4.120 0.000 0.000 0.313 354 V C -0.654 175.507 176.094 0.112 0.000 1.099 354 V CA -1.077 61.248 62.300 0.041 0.000 0.971 354 V CB 1.942 33.729 31.823 -0.060 0.000 1.028 354 V HN 0.561 nan 8.190 nan 0.000 0.430 355 L N 3.605 124.894 121.223 0.109 0.000 2.513 355 L HA 0.673 5.013 4.340 0.000 0.000 0.272 355 L C 0.349 177.350 176.870 0.218 0.000 1.187 355 L CA 1.249 56.070 54.840 -0.031 0.000 0.895 355 L CB 0.089 41.804 42.059 -0.574 0.000 1.147 355 L HN 1.283 nan 8.230 nan 0.000 0.483 356 A N 4.602 127.550 122.820 0.213 0.000 2.486 356 A HA 0.850 5.170 4.320 0.000 0.000 0.300 356 A C -0.876 176.857 177.584 0.248 0.000 1.048 356 A CA -0.213 51.980 52.037 0.260 0.000 0.696 356 A CB 1.423 20.494 19.000 0.119 0.000 1.278 356 A HN 1.036 nan 8.150 nan 0.000 0.405 357 A N 1.607 124.554 122.820 0.212 0.000 2.444 357 A HA 0.533 4.853 4.320 0.000 0.000 0.332 357 A C 1.192 178.803 177.584 0.045 0.000 1.430 357 A CA 0.210 52.323 52.037 0.127 0.000 0.975 357 A CB -0.332 18.728 19.000 0.100 0.000 1.147 357 A HN 1.838 nan 8.150 nan 0.000 0.524 358 S N 1.712 117.439 115.700 0.045 0.000 2.382 358 S HA -0.038 4.433 4.470 0.000 0.000 0.228 358 S C 0.947 175.550 174.600 0.004 0.000 1.027 358 S CA 1.393 59.605 58.200 0.019 0.000 0.991 358 S CB -0.186 63.027 63.200 0.021 0.000 0.823 358 S HN 0.542 nan 8.310 nan 0.000 0.469 359 S N -0.148 115.558 115.700 0.010 0.000 2.621 359 S HA 0.684 5.154 4.470 0.000 0.000 0.302 359 S C 0.689 175.287 174.600 -0.004 0.000 1.093 359 S CA -0.438 57.761 58.200 -0.001 0.000 1.017 359 S CB 1.702 64.904 63.200 0.003 0.000 1.077 359 S HN 0.463 nan 8.310 nan 0.000 0.517 360 G N 0.755 109.543 108.800 -0.020 0.000 3.434 360 G HA2 0.310 4.270 3.960 0.000 0.000 0.258 360 G HA3 0.310 4.270 3.960 0.000 0.000 0.258 360 G C 0.298 175.183 174.900 -0.025 0.000 1.128 360 G CA -0.331 44.752 45.100 -0.029 0.000 0.792 360 G HN 0.665 nan 8.290 nan 0.000 0.539 361 I N -1.760 118.800 120.570 -0.017 0.000 2.677 361 I HA 0.622 4.792 4.170 0.000 0.000 0.305 361 I C 0.263 176.368 176.117 -0.021 0.000 0.988 361 I CA -1.386 59.897 61.300 -0.028 0.000 1.260 361 I CB 1.222 39.208 38.000 -0.023 0.000 1.410 361 I HN 0.005 nan 8.210 nan 0.000 0.523 362 K N 2.768 123.121 120.400 -0.077 0.000 2.258 362 K HA 0.544 4.864 4.320 0.000 0.000 0.264 362 K C 0.775 177.398 176.600 0.039 0.000 1.007 362 K CA 0.066 56.288 56.287 -0.108 0.000 0.941 362 K CB 0.770 33.007 32.500 -0.438 0.000 0.966 362 K HN 1.118 nan 8.250 nan 0.000 0.480 363 G N 0.938 109.888 108.800 0.251 0.000 2.195 363 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 363 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 363 G C 0.008 175.015 174.900 0.177 0.000 0.984 363 G CA 0.269 45.577 45.100 0.347 0.000 0.633 363 G HN 0.735 nan 8.290 nan 0.000 0.525 364 T N 2.732 117.363 114.554 0.129 0.000 2.829 364 T HA 0.422 4.772 4.350 0.000 0.000 0.293 364 T C 0.749 175.501 174.700 0.086 0.000 0.970 364 T CA 1.040 63.191 62.100 0.085 0.000 1.168 364 T CB 0.835 69.746 68.868 0.071 0.000 0.911 364 T HN 0.280 nan 8.240 nan 0.000 0.535 365 T N 5.504 120.087 114.554 0.048 0.000 2.851 365 T HA 0.274 4.624 4.350 0.000 0.000 0.298 365 T C 0.687 175.421 174.700 0.056 0.000 0.977 365 T CA -0.506 61.612 62.100 0.030 0.000 1.126 365 T CB 0.163 69.014 68.868 -0.029 0.000 0.916 365 T HN 0.329 nan 8.240 nan 0.000 0.529 366 L N 4.159 125.415 121.223 0.056 0.000 2.397 366 L HA 0.427 4.767 4.340 0.000 0.000 0.271 366 L C 1.126 178.038 176.870 0.071 0.000 1.148 366 L CA -0.539 54.336 54.840 0.059 0.000 0.825 366 L CB 0.308 42.352 42.059 -0.025 0.000 1.117 366 L HN 0.745 nan 8.230 nan 0.000 0.456 367 T N -1.090 113.511 114.554 0.079 0.000 2.907 367 T HA 0.626 4.976 4.350 0.000 0.000 0.290 367 T C -0.347 174.399 174.700 0.077 0.000 1.066 367 T CA -0.891 61.260 62.100 0.086 0.000 1.012 367 T CB 1.901 70.815 68.868 0.077 0.000 1.184 367 T HN 0.343 nan 8.240 nan 0.000 0.522 368 V N 0.226 120.182 119.914 0.070 0.000 2.383 368 V HA 0.662 4.782 4.120 0.000 0.000 0.275 368 V C -0.565 175.546 176.094 0.028 0.000 1.036 368 V CA -0.683 61.656 62.300 0.064 0.000 0.889 368 V CB 0.636 32.481 31.823 0.036 0.000 0.985 368 V HN 0.878 nan 8.190 nan 0.000 0.459 369 Q N 1.917 121.732 119.800 0.024 0.000 2.458 369 Q HA 0.481 4.821 4.340 0.000 0.000 0.282 369 Q C -0.124 175.862 176.000 -0.024 0.000 1.106 369 Q CA -0.764 55.039 55.803 0.000 0.000 0.814 369 Q CB 1.876 30.615 28.738 0.002 0.000 1.425 369 Q HN 0.814 nan 8.270 nan 0.000 0.437 370 T N 1.702 116.236 114.554 -0.034 0.000 2.891 370 T HA -0.026 4.324 4.350 0.000 0.000 0.296 370 T C 0.390 175.029 174.700 -0.102 0.000 1.025 370 T CA -0.084 61.984 62.100 -0.054 0.000 1.149 370 T CB -0.138 68.704 68.868 -0.044 0.000 1.007 370 T HN 0.315 nan 8.240 nan 0.000 0.528 371 L N 4.584 125.724 121.223 -0.138 0.000 2.615 371 L HA 0.168 4.508 4.340 0.000 0.000 0.271 371 L C 0.773 177.379 176.870 -0.440 0.000 1.183 371 L CA 0.424 55.101 54.840 -0.273 0.000 0.933 371 L CB 0.059 41.975 42.059 -0.237 0.000 1.199 371 L HN 0.771 nan 8.230 nan 0.000 0.487 372 D N 2.436 122.532 120.400 -0.507 0.000 2.497 372 D HA 0.005 4.645 4.640 0.000 0.000 0.256 372 D C -0.002 176.123 176.300 -0.292 0.000 1.273 372 D CA -0.122 53.636 54.000 -0.403 0.000 0.812 372 D CB -0.518 40.193 40.800 -0.149 0.000 1.190 372 D HN 0.492 nan 8.370 nan 0.000 0.524 373 Y N 0.552 120.846 120.300 -0.010 0.000 3.589 373 Y HA -0.247 4.303 4.550 0.000 0.000 0.218 373 Y C 0.568 176.420 175.900 -0.080 0.000 1.234 373 Y CA 0.638 58.717 58.100 -0.035 0.000 1.576 373 Y CB -2.942 35.490 38.460 -0.047 0.000 1.487 373 Y HN 0.258 nan 8.280 nan 0.000 0.616 374 T N -4.002 110.544 114.554 -0.014 0.000 2.897 374 T HA 0.551 4.902 4.350 0.000 0.000 0.278 374 T C 1.015 175.663 174.700 -0.088 0.000 0.981 374 T CA -0.901 61.169 62.100 -0.051 0.000 0.973 374 T CB 1.451 70.285 68.868 -0.058 0.000 1.092 374 T HN 0.010 nan 8.240 nan 0.000 0.543 375 L N 1.302 122.460 121.223 -0.108 0.000 2.127 375 L HA 0.139 4.480 4.340 0.000 0.000 0.211 375 L C 2.677 179.407 176.870 -0.234 0.000 1.089 375 L CA 2.055 56.806 54.840 -0.148 0.000 0.757 375 L CB -1.399 40.586 42.059 -0.124 0.000 0.899 375 L HN 1.039 nan 8.230 nan 0.000 0.434 376 G N -2.037 106.652 108.800 -0.186 0.000 2.679 376 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 376 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 376 G C 1.229 176.003 174.900 -0.210 0.000 1.137 376 G CA 0.077 45.054 45.100 -0.205 0.000 0.787 376 G HN 0.483 nan 8.290 nan 0.000 0.534 377 Q N -0.162 119.526 119.800 -0.188 0.000 2.155 377 Q HA 0.246 4.586 4.340 0.000 0.000 0.220 377 Q C 0.630 176.508 176.000 -0.203 0.000 0.819 377 Q CA -0.411 55.362 55.803 -0.051 0.000 1.032 377 Q CB 1.502 30.236 28.738 -0.007 0.000 1.151 377 Q HN 0.270 nan 8.270 nan 0.000 0.487 378 G N 0.347 108.825 108.800 -0.537 0.000 2.368 378 G HA2 0.467 4.427 3.960 0.000 0.000 0.320 378 G HA3 0.467 4.427 3.960 0.000 0.000 0.320 378 G C -1.541 172.836 174.900 -0.873 0.000 1.158 378 G CA -0.286 44.539 45.100 -0.458 0.000 0.912 378 G HN 0.089 nan 8.290 nan 0.000 0.456 379 W N 1.174 122.481 121.300 0.012 0.000 2.950 379 W HA 0.620 5.280 4.660 0.000 0.000 0.340 379 W C -0.912 175.620 176.519 0.021 0.000 1.139 379 W CA -1.000 56.339 57.345 -0.010 0.000 1.188 379 W CB 2.567 31.982 29.460 -0.076 0.000 1.426 379 W HN 0.453 nan 8.180 nan 0.000 0.531 380 L N 2.735 124.108 121.223 0.251 0.000 2.441 380 L HA 0.840 5.180 4.340 0.000 0.000 0.270 380 L C -0.490 176.472 176.870 0.153 0.000 0.973 380 L CA -0.683 54.260 54.840 0.170 0.000 0.842 380 L CB 1.149 43.281 42.059 0.121 0.000 1.239 380 L HN 0.523 nan 8.230 nan 0.000 0.406 381 A N 3.502 126.398 122.820 0.126 0.000 2.366 381 A HA 0.859 5.179 4.320 0.000 0.000 0.272 381 A C 0.374 178.016 177.584 0.096 0.000 1.135 381 A CA 0.515 52.614 52.037 0.102 0.000 0.804 381 A CB 0.032 19.082 19.000 0.084 0.000 1.064 381 A HN 1.502 nan 8.150 nan 0.000 0.499 382 G N 1.426 110.285 108.800 0.097 0.000 2.352 382 G HA2 0.178 4.138 3.960 0.000 0.000 0.303 382 G HA3 0.178 4.138 3.960 0.000 0.000 0.303 382 G C -0.060 174.888 174.900 0.080 0.000 1.593 382 G CA -0.519 44.630 45.100 0.081 0.000 0.963 382 G HN 0.453 nan 8.290 nan 0.000 0.685 383 N N -0.076 118.664 118.700 0.067 0.000 2.216 383 N HA -0.044 4.696 4.740 0.000 0.000 0.183 383 N C 0.658 176.198 175.510 0.050 0.000 1.017 383 N CA 0.893 53.980 53.050 0.061 0.000 0.861 383 N CB 0.138 38.655 38.487 0.049 0.000 0.986 383 N HN 0.683 nan 8.380 nan 0.000 0.428 384 D N 0.926 121.349 120.400 0.038 0.000 2.346 384 D HA -0.003 4.637 4.640 0.000 0.000 0.260 384 D C 0.766 177.076 176.300 0.017 0.000 1.252 384 D CA 0.251 54.265 54.000 0.022 0.000 0.895 384 D CB 0.792 41.600 40.800 0.014 0.000 1.097 384 D HN 0.227 nan 8.370 nan 0.000 0.489 385 T N 0.738 115.299 114.554 0.011 0.000 3.044 385 T HA 0.277 4.627 4.350 0.000 0.000 0.250 385 T C 0.977 175.644 174.700 -0.056 0.000 1.081 385 T CA -0.193 61.907 62.100 -0.001 0.000 1.040 385 T CB 0.237 69.120 68.868 0.026 0.000 0.962 385 T HN 0.395 nan 8.240 nan 0.000 0.506 386 A N 3.547 126.333 122.820 -0.057 0.000 2.520 386 A HA 0.486 4.806 4.320 0.000 0.000 0.245 386 A C -2.247 175.246 177.584 -0.151 0.000 1.072 386 A CA -1.207 50.771 52.037 -0.097 0.000 0.761 386 A CB -0.405 18.560 19.000 -0.058 0.000 1.004 386 A HN 0.290 nan 8.150 nan 0.000 0.499 387 P HA 0.057 nan 4.420 nan 0.000 0.264 387 P C -0.465 176.757 177.300 -0.130 0.000 1.193 387 P CA 0.032 62.935 63.100 -0.327 0.000 0.763 387 P CB 0.326 31.658 31.700 -0.612 0.000 0.810 388 R N 2.408 122.867 120.500 -0.067 0.000 2.446 388 R HA 0.091 4.431 4.340 0.000 0.000 0.325 388 R C 0.216 176.525 176.300 0.016 0.000 0.997 388 R CA 0.063 56.151 56.100 -0.021 0.000 1.010 388 R CB -0.771 29.518 30.300 -0.018 0.000 0.946 388 R HN 0.460 nan 8.270 nan 0.000 0.422 389 E N 1.741 121.948 120.200 0.012 0.000 2.194 389 E HA 0.151 4.501 4.350 0.000 0.000 0.284 389 E C -0.138 176.491 176.600 0.048 0.000 1.035 389 E CA 0.080 56.498 56.400 0.030 0.000 0.836 389 E CB 0.851 30.555 29.700 0.006 0.000 1.070 389 E HN 0.653 nan 8.360 nan 0.000 0.401 390 T N -0.313 114.295 114.554 0.090 0.000 2.804 390 T HA 0.634 4.984 4.350 0.000 0.000 0.290 390 T C -0.324 174.467 174.700 0.152 0.000 1.099 390 T CA -0.951 61.215 62.100 0.109 0.000 1.011 390 T CB 1.605 70.535 68.868 0.103 0.000 1.291 390 T HN 0.160 nan 8.240 nan 0.000 0.523 391 T N 1.237 115.873 114.554 0.137 0.000 2.824 391 T HA 0.599 4.949 4.350 0.000 0.000 0.282 391 T C -0.473 174.262 174.700 0.058 0.000 0.993 391 T CA -0.565 61.577 62.100 0.070 0.000 0.967 391 T CB 0.477 69.277 68.868 -0.114 0.000 0.960 391 T HN 0.561 nan 8.240 nan 0.000 0.441 392 I N 3.916 124.526 120.570 0.066 0.000 2.337 392 I HA 0.311 4.481 4.170 0.000 0.000 0.285 392 I C -0.729 175.470 176.117 0.136 0.000 1.041 392 I CA -0.826 60.548 61.300 0.124 0.000 1.199 392 I CB 0.365 38.364 38.000 -0.002 0.000 1.370 392 I HN 0.583 nan 8.210 nan 0.000 0.470 393 Y N 4.408 124.847 120.300 0.232 0.000 2.335 393 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 393 Y C 1.065 177.064 175.900 0.166 0.000 1.094 393 Y CA 0.025 58.230 58.100 0.174 0.000 1.253 393 Y CB 1.284 39.806 38.460 0.102 0.000 1.203 393 Y HN 0.595 nan 8.280 nan 0.000 0.508 394 G N 1.677 110.583 108.800 0.178 0.000 3.251 394 G HA2 0.344 4.304 3.960 0.000 0.000 0.248 394 G HA3 0.344 4.304 3.960 0.000 0.000 0.248 394 G C -1.340 173.474 174.900 -0.142 0.000 1.320 394 G CA -1.055 43.874 45.100 -0.285 0.000 0.982 394 G HN 0.484 nan 8.290 nan 0.000 0.575 395 F N 1.362 121.035 119.950 -0.462 0.000 2.452 395 F HA -0.016 4.511 4.527 0.000 0.000 0.403 395 F C 1.599 177.319 175.800 -0.133 0.000 0.972 395 F CA 0.794 58.632 58.000 -0.270 0.000 1.194 395 F CB 0.415 39.256 39.000 -0.264 0.000 0.908 395 F HN 0.494 nan 8.300 nan 0.000 0.555 396 R N 3.329 123.539 120.500 -0.483 0.000 3.641 396 R HA -0.280 4.060 4.340 0.000 0.000 0.286 396 R C 0.206 176.409 176.300 -0.161 0.000 1.153 396 R CA 1.082 56.921 56.100 -0.435 0.000 0.775 396 R CB -2.327 27.639 30.300 -0.557 0.000 1.215 396 R HN 0.962 nan 8.270 nan 0.000 0.474 397 D N -0.720 119.634 120.400 -0.076 0.000 2.837 397 D HA -0.221 4.419 4.640 0.000 0.000 0.230 397 D C 0.074 176.458 176.300 0.140 0.000 1.152 397 D CA 1.403 55.427 54.000 0.039 0.000 0.736 397 D CB -0.628 40.169 40.800 -0.005 0.000 1.084 397 D HN 0.376 nan 8.370 nan 0.000 0.429 398 L N -0.232 121.055 121.223 0.108 0.000 2.421 398 L HA 0.341 4.682 4.340 0.000 0.000 0.263 398 L C 1.010 177.980 176.870 0.166 0.000 1.122 398 L CA -0.578 54.339 54.840 0.128 0.000 0.804 398 L CB 1.355 43.477 42.059 0.105 0.000 1.150 398 L HN 0.025 nan 8.230 nan 0.000 0.457 399 c N 1.476 120.146 118.600 0.118 0.000 2.365 399 c HA 0.423 4.993 4.570 0.000 0.000 0.349 399 c C 0.491 174.677 174.090 0.160 0.000 1.191 399 c CA -0.841 55.526 56.329 0.064 0.000 2.114 399 c CB 1.312 43.797 42.510 -0.041 0.000 2.367 399 c HN 0.719 nan 8.230 nan 0.000 0.530 400 M N 2.740 122.434 119.600 0.157 0.000 2.194 400 M HA 0.202 4.682 4.480 0.000 0.000 0.347 400 M C -0.044 176.485 176.300 0.381 0.000 1.439 400 M CA 0.600 55.969 55.300 0.116 0.000 1.131 400 M CB 0.086 32.492 32.600 -0.323 0.000 1.733 400 M HN 0.827 nan 8.290 nan 0.000 0.467 401 E N 3.197 123.634 120.200 0.396 0.000 2.238 401 E HA 0.419 4.769 4.350 0.000 0.000 0.267 401 E C -1.198 175.670 176.600 0.447 0.000 0.887 401 E CA -0.734 55.928 56.400 0.436 0.000 0.769 401 E CB 1.529 31.398 29.700 0.281 0.000 1.187 401 E HN 0.646 nan 8.360 nan 0.000 0.416 402 S N 2.396 118.272 115.700 0.294 0.000 2.429 402 S HA 0.718 5.189 4.470 0.000 0.000 0.302 402 S C -0.524 174.138 174.600 0.103 0.000 1.115 402 S CA -0.632 57.669 58.200 0.169 0.000 1.095 402 S CB 1.515 64.698 63.200 -0.028 0.000 0.987 402 S HN 0.569 nan 8.310 nan 0.000 0.474 403 A N 3.453 126.347 122.820 0.122 0.000 2.586 403 A HA 0.796 5.116 4.320 0.000 0.000 0.320 403 A C 1.074 178.704 177.584 0.076 0.000 1.281 403 A CA -0.166 51.958 52.037 0.144 0.000 0.775 403 A CB -0.402 18.804 19.000 0.343 0.000 1.122 403 A HN 2.285 nan 8.150 nan 0.000 0.470 404 G N 2.028 110.850 108.800 0.037 0.000 2.543 404 G HA2 -0.087 3.873 3.960 0.000 0.000 0.286 404 G HA3 -0.087 3.873 3.960 0.000 0.000 0.286 404 G C 1.137 176.038 174.900 0.001 0.000 1.153 404 G CA 0.381 45.491 45.100 0.017 0.000 0.968 404 G HN 1.859 nan 8.290 nan 0.000 0.544 405 G N 0.343 109.140 108.800 -0.006 0.000 3.233 405 G HA2 0.559 4.519 3.960 0.000 0.000 0.227 405 G HA3 0.559 4.519 3.960 0.000 0.000 0.227 405 G C 0.469 175.337 174.900 -0.053 0.000 1.175 405 G CA 1.631 46.721 45.100 -0.018 0.000 0.781 405 G HN 1.759 nan 8.290 nan 0.000 0.542 406 S N -1.382 114.258 115.700 -0.100 0.000 2.595 406 S HA 0.706 5.176 4.470 0.000 0.000 0.281 406 S C -1.382 172.981 174.600 -0.395 0.000 1.117 406 S CA -0.944 57.105 58.200 -0.252 0.000 0.873 406 S CB 2.627 65.633 63.200 -0.323 0.000 1.108 406 S HN 0.353 nan 8.310 nan 0.000 0.477 407 V N 2.274 121.889 119.914 -0.499 0.000 2.569 407 V HA 0.722 4.842 4.120 0.000 0.000 0.301 407 V C -2.243 173.641 176.094 -0.351 0.000 1.044 407 V CA -0.499 61.608 62.300 -0.322 0.000 0.874 407 V CB 0.908 32.667 31.823 -0.108 0.000 1.002 407 V HN 0.918 nan 8.190 nan 0.000 0.424 408 Y N 4.621 124.969 120.300 0.079 0.000 2.633 408 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 408 Y C 0.140 176.102 175.900 0.104 0.000 1.045 408 Y CA -1.334 56.811 58.100 0.076 0.000 1.098 408 Y CB 1.679 40.180 38.460 0.068 0.000 1.296 408 Y HN 0.543 nan 8.280 nan 0.000 0.494 409 V N -0.993 119.098 119.914 0.295 0.000 2.383 409 V HA 0.639 4.759 4.120 0.000 0.000 0.275 409 V C -0.610 175.589 176.094 0.175 0.000 1.036 409 V CA -0.607 61.832 62.300 0.232 0.000 0.889 409 V CB 0.708 32.663 31.823 0.221 0.000 0.985 409 V HN 0.866 nan 8.190 nan 0.000 0.459 410 E N 2.181 122.471 120.200 0.149 0.000 2.393 410 E HA 0.509 4.859 4.350 0.000 0.000 0.265 410 E C -0.516 176.131 176.600 0.079 0.000 0.941 410 E CA -1.074 55.381 56.400 0.091 0.000 0.801 410 E CB 1.775 31.521 29.700 0.076 0.000 1.313 410 E HN 0.754 nan 8.360 nan 0.000 0.435 411 T N 0.955 115.541 114.554 0.052 0.000 2.908 411 T HA 0.007 4.357 4.350 0.000 0.000 0.301 411 T C 0.015 174.749 174.700 0.058 0.000 1.019 411 T CA -0.202 61.928 62.100 0.051 0.000 1.152 411 T CB -0.358 68.528 68.868 0.031 0.000 0.966 411 T HN 0.395 nan 8.240 nan 0.000 0.540 412 c N 4.774 123.419 118.600 0.075 0.000 2.651 412 c HA 0.266 4.836 4.570 0.000 0.000 0.410 412 c C 1.313 175.440 174.090 0.061 0.000 1.372 412 c CA -0.581 55.791 56.329 0.071 0.000 1.707 412 c CB -1.247 41.346 42.510 0.139 0.000 2.501 412 c HN 0.804 nan 8.230 nan 0.000 0.598 413 T N 3.544 118.124 114.554 0.043 0.000 2.758 413 T HA 0.496 4.846 4.350 0.000 0.000 0.285 413 T C 0.383 175.104 174.700 0.035 0.000 0.981 413 T CA -0.125 61.997 62.100 0.035 0.000 0.965 413 T CB 1.079 69.961 68.868 0.024 0.000 0.927 413 T HN 0.895 nan 8.240 nan 0.000 0.448 414 A N 2.400 125.246 122.820 0.043 0.000 2.566 414 A HA 0.477 4.797 4.320 0.000 0.000 0.245 414 A C 1.642 179.241 177.584 0.025 0.000 1.056 414 A CA 0.500 52.563 52.037 0.043 0.000 0.757 414 A CB -0.870 18.157 19.000 0.044 0.000 0.979 414 A HN 1.627 nan 8.150 nan 0.000 0.508 415 G N 1.077 109.890 108.800 0.021 0.000 2.184 415 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 415 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 415 G C 0.413 175.310 174.900 -0.006 0.000 0.975 415 G CA 0.694 45.798 45.100 0.008 0.000 0.642 415 G HN 1.191 nan 8.290 nan 0.000 0.536 416 Q N 0.392 120.189 119.800 -0.005 0.000 2.289 416 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 416 Q C 1.425 177.401 176.000 -0.040 0.000 1.029 416 Q CA -0.125 55.669 55.803 -0.015 0.000 0.896 416 Q CB 0.421 29.158 28.738 -0.003 0.000 1.182 416 Q HN 0.374 nan 8.270 nan 0.000 0.385 417 E N 2.818 122.984 120.200 -0.055 0.000 2.152 417 E HA -0.174 4.176 4.350 0.000 0.000 0.192 417 E C 0.928 177.432 176.600 -0.159 0.000 0.983 417 E CA 1.255 57.598 56.400 -0.094 0.000 0.818 417 E CB -0.069 29.582 29.700 -0.081 0.000 0.758 417 E HN 0.813 nan 8.360 nan 0.000 0.467 418 N N 0.258 118.881 118.700 -0.129 0.000 2.515 418 N HA -0.083 4.657 4.740 0.000 0.000 0.191 418 N C 1.063 176.473 175.510 -0.166 0.000 1.182 418 N CA 0.090 53.033 53.050 -0.179 0.000 0.879 418 N CB 0.081 38.518 38.487 -0.082 0.000 0.984 418 N HN 0.099 nan 8.380 nan 0.000 0.453 419 Q N 0.036 119.775 119.800 -0.102 0.000 2.179 419 Q HA 0.220 4.560 4.340 0.000 0.000 0.213 419 Q C -0.431 175.561 176.000 -0.012 0.000 0.833 419 Q CA -0.310 55.531 55.803 0.062 0.000 0.990 419 Q CB 0.724 29.495 28.738 0.055 0.000 1.132 419 Q HN 0.232 nan 8.270 nan 0.000 0.493 420 R N 0.056 120.367 120.500 -0.314 0.000 2.460 420 R HA 0.353 4.693 4.340 0.000 0.000 0.303 420 R C -1.248 174.575 176.300 -0.795 0.000 0.968 420 R CA -0.127 55.776 56.100 -0.328 0.000 0.889 420 R CB 0.799 30.987 30.300 -0.187 0.000 1.123 420 R HN 0.020 nan 8.270 nan 0.000 0.455 421 W N 0.463 121.766 121.300 0.004 0.000 2.785 421 W HA 0.573 5.233 4.660 0.000 0.000 0.333 421 W C -0.306 176.243 176.519 0.051 0.000 1.062 421 W CA -0.772 56.586 57.345 0.022 0.000 1.233 421 W CB 1.757 31.226 29.460 0.013 0.000 1.413 421 W HN 0.610 nan 8.180 nan 0.000 0.489 422 A N 4.257 127.213 122.820 0.228 0.000 2.260 422 A HA 0.658 4.979 4.320 0.000 0.000 0.312 422 A C -0.749 177.037 177.584 0.336 0.000 1.321 422 A CA -0.617 51.557 52.037 0.229 0.000 0.928 422 A CB -0.014 19.139 19.000 0.256 0.000 1.158 422 A HN 0.712 nan 8.150 nan 0.000 0.542 423 L N 3.661 125.021 121.223 0.227 0.000 2.295 423 L HA 0.240 4.580 4.340 0.000 0.000 0.288 423 L C -0.725 176.261 176.870 0.194 0.000 1.079 423 L CA -0.378 54.610 54.840 0.248 0.000 0.830 423 L CB -0.360 41.799 42.059 0.167 0.000 1.200 423 L HN 0.612 nan 8.230 nan 0.000 0.438 424 Y N 1.075 121.437 120.300 0.104 0.000 2.304 424 Y HA 0.181 4.731 4.550 0.000 0.000 0.327 424 Y C 1.532 177.468 175.900 0.059 0.000 1.209 424 Y CA 0.219 58.358 58.100 0.065 0.000 1.299 424 Y CB 1.505 39.991 38.460 0.043 0.000 1.249 424 Y HN 0.609 nan 8.280 nan 0.000 0.519 425 G N 0.786 109.655 108.800 0.115 0.000 2.470 425 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 425 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 425 G C 0.859 175.789 174.900 0.050 0.000 1.121 425 G CA 0.984 46.133 45.100 0.081 0.000 0.766 425 G HN 0.777 nan 8.290 nan 0.000 0.553 426 D N -1.075 119.349 120.400 0.040 0.000 2.349 426 D HA 0.239 4.879 4.640 0.000 0.000 0.224 426 D C 1.684 177.982 176.300 -0.003 0.000 1.029 426 D CA 0.604 54.555 54.000 -0.083 0.000 0.879 426 D CB -0.443 40.277 40.800 -0.134 0.000 0.906 426 D HN 0.430 nan 8.370 nan 0.000 0.528 427 G N -0.146 108.717 108.800 0.105 0.000 2.157 427 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 427 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 427 G C 0.296 175.329 174.900 0.221 0.000 0.982 427 G CA 0.232 45.426 45.100 0.157 0.000 0.650 427 G HN 0.803 nan 8.290 nan 0.000 0.527 428 S N -0.426 115.398 115.700 0.207 0.000 2.616 428 S HA 0.797 5.267 4.470 0.000 0.000 0.277 428 S C -0.034 174.721 174.600 0.259 0.000 1.234 428 S CA -0.719 57.614 58.200 0.221 0.000 1.028 428 S CB 2.071 65.307 63.200 0.060 0.000 0.988 428 S HN 0.628 nan 8.310 nan 0.000 0.522 429 I N 1.996 122.693 120.570 0.212 0.000 2.382 429 I HA 0.452 4.622 4.170 0.000 0.000 0.286 429 I C 0.070 176.319 176.117 0.220 0.000 1.002 429 I CA -0.603 60.803 61.300 0.177 0.000 1.135 429 I CB 1.376 39.333 38.000 -0.072 0.000 1.288 429 I HN 0.538 nan 8.210 nan 0.000 0.448 430 R N 6.917 127.601 120.500 0.306 0.000 2.534 430 R HA 0.458 4.798 4.340 0.000 0.000 0.301 430 R C -2.730 173.707 176.300 0.228 0.000 0.961 430 R CA -1.986 54.243 56.100 0.216 0.000 0.871 430 R CB 1.858 32.181 30.300 0.037 0.000 1.170 430 R HN 0.252 nan 8.270 nan 0.000 0.446 431 P HA -0.049 nan 4.420 nan 0.000 0.267 431 P C 0.120 177.250 177.300 -0.283 0.000 1.209 431 P CA 0.101 62.926 63.100 -0.457 0.000 0.763 431 P CB 0.968 32.440 31.700 -0.379 0.000 0.816 432 K N 3.881 124.064 120.400 -0.361 0.000 2.089 432 K HA -0.248 4.072 4.320 0.000 0.000 0.210 432 K C 1.726 178.253 176.600 -0.123 0.000 1.048 432 K CA 1.899 58.079 56.287 -0.178 0.000 0.926 432 K CB -0.087 32.298 32.500 -0.192 0.000 0.714 432 K HN 0.404 nan 8.250 nan 0.000 0.448 433 Q N -0.390 119.315 119.800 -0.158 0.000 2.224 433 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 433 Q C 0.039 175.995 176.000 -0.074 0.000 0.970 433 Q CA 0.793 56.534 55.803 -0.104 0.000 0.865 433 Q CB 0.227 28.899 28.738 -0.109 0.000 0.922 433 Q HN 0.267 nan 8.270 nan 0.000 0.445 434 L N 0.661 121.834 121.223 -0.082 0.000 2.481 434 L HA 0.247 4.587 4.340 0.000 0.000 0.255 434 L C -0.124 176.717 176.870 -0.048 0.000 1.192 434 L CA -0.171 54.635 54.840 -0.056 0.000 0.924 434 L CB 1.273 43.300 42.059 -0.055 0.000 1.179 434 L HN -0.075 nan 8.230 nan 0.000 0.491 435 Q N -0.202 119.581 119.800 -0.028 0.000 2.329 435 Q HA 0.107 4.447 4.340 0.000 0.000 0.208 435 Q C 1.123 177.062 176.000 -0.101 0.000 0.934 435 Q CA 0.032 55.818 55.803 -0.028 0.000 0.951 435 Q CB 0.360 29.154 28.738 0.093 0.000 1.017 435 Q HN 0.577 nan 8.270 nan 0.000 0.490 436 S N -0.097 115.557 115.700 -0.078 0.000 2.540 436 S HA 0.082 4.552 4.470 0.000 0.000 0.218 436 S C 0.314 174.865 174.600 -0.082 0.000 0.977 436 S CA 0.021 58.168 58.200 -0.088 0.000 0.918 436 S CB 0.370 63.535 63.200 -0.058 0.000 0.806 436 S HN 0.283 nan 8.310 nan 0.000 0.496 437 Q N -0.182 119.578 119.800 -0.067 0.000 2.252 437 Q HA 0.577 4.917 4.340 0.000 0.000 0.256 437 Q C -0.621 175.365 176.000 -0.024 0.000 1.020 437 Q CA -0.459 55.322 55.803 -0.036 0.000 0.913 437 Q CB 1.345 30.074 28.738 -0.015 0.000 1.286 437 Q HN 0.174 nan 8.270 nan 0.000 0.480 438 c N 0.485 119.097 118.600 0.019 0.000 3.082 438 c HA 0.344 4.914 4.570 0.000 0.000 0.324 438 c C -0.881 173.262 174.090 0.087 0.000 1.210 438 c CA -0.771 55.591 56.329 0.055 0.000 1.366 438 c CB 1.520 44.053 42.510 0.039 0.000 1.756 438 c HN 0.644 nan 8.230 nan 0.000 0.485 439 L N 3.032 124.310 121.223 0.092 0.000 2.433 439 L HA 0.397 4.737 4.340 0.000 0.000 0.275 439 L C 0.470 177.496 176.870 0.261 0.000 1.128 439 L CA 1.318 56.164 54.840 0.009 0.000 0.875 439 L CB 0.164 42.014 42.059 -0.347 0.000 1.171 439 L HN 0.792 nan 8.230 nan 0.000 0.463 440 T N 3.206 117.872 114.554 0.188 0.000 2.881 440 T HA 0.347 4.698 4.350 0.000 0.000 0.290 440 T C -0.132 174.687 174.700 0.200 0.000 1.000 440 T CA -0.863 61.370 62.100 0.222 0.000 0.978 440 T CB 1.222 70.143 68.868 0.088 0.000 0.997 440 T HN 0.510 nan 8.240 nan 0.000 0.443 441 N N 1.996 120.831 118.700 0.225 0.000 2.602 441 N HA 0.173 4.913 4.740 0.000 0.000 0.238 441 N C 1.345 176.867 175.510 0.021 0.000 1.084 441 N CA -0.596 52.519 53.050 0.108 0.000 0.952 441 N CB 0.958 39.512 38.487 0.111 0.000 1.244 441 N HN 0.795 nan 8.380 nan 0.000 0.512 442 G N 1.716 110.528 108.800 0.019 0.000 2.562 442 G HA2 -0.261 3.699 3.960 0.000 0.000 0.223 442 G HA3 -0.261 3.699 3.960 0.000 0.000 0.223 442 G C 0.595 175.488 174.900 -0.012 0.000 1.102 442 G CA 0.705 45.804 45.100 -0.001 0.000 0.742 442 G HN 0.559 nan 8.290 nan 0.000 0.587 443 R N -1.702 118.792 120.500 -0.010 0.000 2.905 443 R HA 0.427 4.767 4.340 0.000 0.000 0.260 443 R C -0.632 175.652 176.300 -0.027 0.000 1.086 443 R CA -0.802 55.287 56.100 -0.018 0.000 0.978 443 R CB 1.004 31.299 30.300 -0.009 0.000 1.215 443 R HN -0.122 nan 8.270 nan 0.000 0.480 444 D N -0.012 120.368 120.400 -0.035 0.000 2.369 444 D HA 0.031 4.671 4.640 0.000 0.000 0.211 444 D C -0.167 176.108 176.300 -0.041 0.000 1.077 444 D CA 0.409 54.380 54.000 -0.049 0.000 0.842 444 D CB 0.501 41.266 40.800 -0.059 0.000 0.947 444 D HN 0.413 nan 8.370 nan 0.000 0.509 445 S N 0.295 115.979 115.700 -0.027 0.000 2.562 445 S HA 0.377 4.848 4.470 0.000 0.000 0.275 445 S C 0.615 175.204 174.600 -0.018 0.000 1.281 445 S CA -0.812 57.371 58.200 -0.027 0.000 1.045 445 S CB 1.370 64.559 63.200 -0.018 0.000 0.962 445 S HN 0.025 nan 8.310 nan 0.000 0.503 446 I N 2.433 122.978 120.570 -0.042 0.000 2.989 446 I HA -0.150 4.020 4.170 0.000 0.000 0.311 446 I C 0.761 176.905 176.117 0.046 0.000 1.221 446 I CA 0.745 62.019 61.300 -0.045 0.000 1.449 446 I CB -0.369 37.552 38.000 -0.131 0.000 1.325 446 I HN 0.995 nan 8.210 nan 0.000 0.557 447 S N 1.811 117.589 115.700 0.129 0.000 3.361 447 S HA -0.156 4.314 4.470 0.000 0.000 0.288 447 S C 0.417 175.066 174.600 0.081 0.000 1.269 447 S CA 0.873 59.162 58.200 0.149 0.000 0.976 447 S CB -1.845 61.441 63.200 0.143 0.000 1.162 447 S HN 0.836 nan 8.310 nan 0.000 0.643 448 T N 2.702 117.294 114.554 0.062 0.000 2.829 448 T HA 0.295 4.645 4.350 0.000 0.000 0.293 448 T C 0.689 175.417 174.700 0.047 0.000 0.970 448 T CA -0.086 62.040 62.100 0.043 0.000 1.168 448 T CB 0.679 69.566 68.868 0.032 0.000 0.911 448 T HN 0.222 nan 8.240 nan 0.000 0.535 449 V N 5.856 125.789 119.914 0.031 0.000 2.529 449 V HA 0.103 4.223 4.120 0.000 0.000 0.292 449 V C 0.780 176.878 176.094 0.007 0.000 1.028 449 V CA -0.212 62.097 62.300 0.016 0.000 1.074 449 V CB 0.052 31.879 31.823 0.007 0.000 0.958 449 V HN 0.725 nan 8.190 nan 0.000 0.481 450 I N 6.893 127.457 120.570 -0.010 0.000 2.471 450 I HA 0.237 4.407 4.170 0.000 0.000 0.286 450 I C 0.456 176.535 176.117 -0.063 0.000 1.079 450 I CA 0.112 61.399 61.300 -0.023 0.000 1.398 450 I CB 0.477 38.422 38.000 -0.091 0.000 1.403 450 I HN 0.860 nan 8.210 nan 0.000 0.530 451 N N 7.438 126.117 118.700 -0.035 0.000 3.091 451 N HA 0.567 5.307 4.740 0.000 0.000 0.329 451 N C -0.968 174.529 175.510 -0.022 0.000 1.430 451 N CA -0.801 52.219 53.050 -0.051 0.000 0.755 451 N CB 1.354 39.817 38.487 -0.039 0.000 1.626 451 N HN 0.385 nan 8.380 nan 0.000 0.614 452 I N 0.943 121.504 120.570 -0.015 0.000 2.437 452 I HA 0.327 4.497 4.170 0.000 0.000 0.279 452 I C -0.200 175.922 176.117 0.007 0.000 1.028 452 I CA -0.899 60.409 61.300 0.014 0.000 1.142 452 I CB 1.348 39.368 38.000 0.034 0.000 1.266 452 I HN 0.488 nan 8.210 nan 0.000 0.461 453 V N 1.889 121.809 119.914 0.010 0.000 3.166 453 V HA 0.593 4.713 4.120 0.000 0.000 0.317 453 V C 0.382 176.471 176.094 -0.008 0.000 1.136 453 V CA -0.781 61.518 62.300 -0.001 0.000 1.035 453 V CB 1.735 33.556 31.823 -0.002 0.000 1.110 453 V HN 0.618 nan 8.190 nan 0.000 0.450 454 S N -0.324 115.365 115.700 -0.018 0.000 2.550 454 S HA -0.024 4.447 4.470 0.000 0.000 0.285 454 S C 0.970 175.546 174.600 -0.038 0.000 1.326 454 S CA 0.350 58.532 58.200 -0.031 0.000 1.037 454 S CB 0.122 63.304 63.200 -0.030 0.000 0.838 454 S HN 0.931 nan 8.310 nan 0.000 0.519 455 c N 2.949 121.513 118.600 -0.059 0.000 2.673 455 c HA 0.093 4.663 4.570 0.000 0.000 0.264 455 c C 2.739 176.787 174.090 -0.070 0.000 1.304 455 c CA 0.402 56.685 56.329 -0.077 0.000 1.727 455 c CB -1.763 40.670 42.510 -0.128 0.000 1.932 455 c HN 1.003 nan 8.230 nan 0.000 0.563 456 S N 2.232 117.897 115.700 -0.058 0.000 2.383 456 S HA -0.164 4.306 4.470 0.000 0.000 0.229 456 S C 2.070 176.643 174.600 -0.045 0.000 1.030 456 S CA 1.375 59.545 58.200 -0.050 0.000 1.002 456 S CB -0.602 62.574 63.200 -0.040 0.000 0.829 456 S HN 0.625 nan 8.310 nan 0.000 0.467 457 A N 2.098 124.894 122.820 -0.041 0.000 1.927 457 A HA 0.206 4.526 4.320 0.000 0.000 0.220 457 A C 2.188 179.744 177.584 -0.046 0.000 1.185 457 A CA 1.734 53.748 52.037 -0.038 0.000 0.639 457 A CB -1.874 17.106 19.000 -0.033 0.000 0.820 457 A HN 1.720 nan 8.150 nan 0.000 0.451 458 G N -0.392 108.374 108.800 -0.057 0.000 2.305 458 G HA2 -0.210 3.750 3.960 0.000 0.000 0.287 458 G HA3 -0.210 3.750 3.960 0.000 0.000 0.287 458 G C 0.410 175.269 174.900 -0.069 0.000 1.036 458 G CA 1.094 46.152 45.100 -0.069 0.000 0.887 458 G HN 1.706 nan 8.290 nan 0.000 0.505 459 S N -1.114 114.547 115.700 -0.065 0.000 2.645 459 S HA 0.651 5.121 4.470 0.000 0.000 0.266 459 S C 1.852 176.394 174.600 -0.096 0.000 1.258 459 S CA 0.646 58.806 58.200 -0.067 0.000 0.990 459 S CB 1.537 64.702 63.200 -0.058 0.000 0.967 459 S HN 1.505 nan 8.310 nan 0.000 0.556 460 S N 0.049 115.697 115.700 -0.087 0.000 2.447 460 S HA 0.024 4.494 4.470 0.000 0.000 0.233 460 S C 1.732 176.176 174.600 -0.260 0.000 1.006 460 S CA 0.637 58.766 58.200 -0.118 0.000 0.957 460 S CB -1.315 61.866 63.200 -0.032 0.000 0.773 460 S HN 1.106 nan 8.310 nan 0.000 0.507 461 G N 0.533 109.203 108.800 -0.218 0.000 2.776 461 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 461 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 461 G C 1.063 175.787 174.900 -0.293 0.000 1.145 461 G CA 0.014 44.953 45.100 -0.269 0.000 0.791 461 G HN 0.680 nan 8.290 nan 0.000 0.530 462 Q N -1.129 118.494 119.800 -0.295 0.000 2.149 462 Q HA 0.229 4.569 4.340 0.000 0.000 0.221 462 Q C 0.542 176.401 176.000 -0.235 0.000 0.807 462 Q CA -0.342 55.387 55.803 -0.124 0.000 1.000 462 Q CB 1.284 30.008 28.738 -0.024 0.000 1.157 462 Q HN 0.232 nan 8.270 nan 0.000 0.487 463 R N 0.266 120.432 120.500 -0.558 0.000 2.494 463 R HA 0.459 4.799 4.340 0.000 0.000 0.305 463 R C -1.834 174.093 176.300 -0.621 0.000 0.959 463 R CA -0.243 55.640 56.100 -0.361 0.000 0.864 463 R CB 0.973 31.158 30.300 -0.192 0.000 1.159 463 R HN -0.054 nan 8.270 nan 0.000 0.446 464 W N 2.499 123.754 121.300 -0.074 0.000 2.975 464 W HA 0.557 5.217 4.660 0.000 0.000 0.342 464 W C -1.135 175.322 176.519 -0.104 0.000 1.168 464 W CA -0.729 56.526 57.345 -0.150 0.000 1.141 464 W CB 1.951 31.246 29.460 -0.275 0.000 1.445 464 W HN 0.093 nan 8.180 nan 0.000 0.560 465 V N 2.102 122.093 119.914 0.127 0.000 2.524 465 V HA 0.333 4.453 4.120 0.000 0.000 0.297 465 V C -1.066 175.053 176.094 0.041 0.000 1.035 465 V CA -1.069 61.298 62.300 0.111 0.000 0.867 465 V CB 0.855 32.731 31.823 0.089 0.000 1.004 465 V HN 0.322 nan 8.190 nan 0.000 0.426 466 F N 3.511 123.517 119.950 0.093 0.000 2.444 466 F HA 0.462 4.989 4.527 0.000 0.000 0.360 466 F C 1.345 177.194 175.800 0.081 0.000 1.106 466 F CA -0.113 57.932 58.000 0.076 0.000 1.170 466 F CB 1.303 40.342 39.000 0.066 0.000 1.113 466 F HN 0.618 nan 8.300 nan 0.000 0.521 467 T N -0.910 113.787 114.554 0.237 0.000 2.862 467 T HA 0.117 4.467 4.350 0.000 0.000 0.276 467 T C 1.026 175.826 174.700 0.166 0.000 0.974 467 T CA -0.871 61.330 62.100 0.168 0.000 0.966 467 T CB 1.088 70.027 68.868 0.118 0.000 1.072 467 T HN 0.628 nan 8.240 nan 0.000 0.538 468 N N -0.402 118.369 118.700 0.118 0.000 2.467 468 N HA -0.055 4.685 4.740 0.000 0.000 0.184 468 N C 0.523 176.087 175.510 0.090 0.000 1.106 468 N CA 0.319 53.428 53.050 0.098 0.000 0.892 468 N CB 0.101 38.632 38.487 0.073 0.000 0.969 468 N HN 0.597 nan 8.380 nan 0.000 0.454 469 E N -0.606 119.651 120.200 0.096 0.000 2.465 469 E HA 0.217 4.567 4.350 0.000 0.000 0.191 469 E C 0.974 177.639 176.600 0.108 0.000 1.053 469 E CA 0.314 56.765 56.400 0.085 0.000 0.869 469 E CB 0.012 29.755 29.700 0.071 0.000 0.977 469 E HN 0.329 nan 8.360 nan 0.000 0.483 470 G N 0.008 108.899 108.800 0.152 0.000 2.157 470 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 470 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 470 G C 0.416 175.489 174.900 0.290 0.000 0.979 470 G CA -0.001 45.223 45.100 0.207 0.000 0.650 470 G HN 0.543 nan 8.290 nan 0.000 0.529 471 A N -0.181 122.780 122.820 0.236 0.000 2.316 471 A HA 0.787 5.107 4.320 0.000 0.000 0.284 471 A C 0.260 177.934 177.584 0.150 0.000 1.115 471 A CA -0.285 51.898 52.037 0.243 0.000 0.812 471 A CB 0.546 19.638 19.000 0.153 0.000 1.064 471 A HN 0.771 nan 8.150 nan 0.000 0.489 472 I N 2.888 123.473 120.570 0.026 0.000 2.359 472 I HA 0.241 4.411 4.170 0.000 0.000 0.284 472 I C -0.836 175.250 176.117 -0.052 0.000 1.018 472 I CA 0.004 61.139 61.300 -0.275 0.000 1.173 472 I CB 0.812 38.317 38.000 -0.824 0.000 1.326 472 I HN 0.456 nan 8.210 nan 0.000 0.462 473 L N 4.998 126.254 121.223 0.054 0.000 2.309 473 L HA 0.407 4.747 4.340 0.000 0.000 0.282 473 L C 0.240 177.215 176.870 0.176 0.000 1.036 473 L CA -0.722 54.192 54.840 0.123 0.000 0.806 473 L CB 1.226 43.308 42.059 0.037 0.000 1.220 473 L HN 0.518 nan 8.230 nan 0.000 0.429 474 N N 1.401 120.102 118.700 0.002 0.000 2.468 474 N HA -0.009 4.731 4.740 0.000 0.000 0.265 474 N C 0.743 176.049 175.510 -0.339 0.000 1.199 474 N CA -0.300 52.420 53.050 -0.549 0.000 0.928 474 N CB 0.846 38.936 38.487 -0.661 0.000 1.059 474 N HN 0.602 nan 8.380 nan 0.000 0.467 475 L N 4.587 125.598 121.223 -0.353 0.000 2.042 475 L HA -0.126 4.214 4.340 0.000 0.000 0.210 475 L C 2.085 178.703 176.870 -0.421 0.000 1.076 475 L CA 1.866 56.554 54.840 -0.252 0.000 0.749 475 L CB -0.623 41.357 42.059 -0.131 0.000 0.893 475 L HN 0.754 nan 8.230 nan 0.000 0.432 476 K N -0.396 119.722 120.400 -0.470 0.000 2.021 476 K HA -0.137 4.184 4.320 0.000 0.000 0.205 476 K C 1.793 178.145 176.600 -0.414 0.000 1.047 476 K CA 1.525 57.426 56.287 -0.643 0.000 0.943 476 K CB -0.275 32.047 32.500 -0.297 0.000 0.725 476 K HN 0.719 nan 8.250 nan 0.000 0.439 477 N N -1.254 117.277 118.700 -0.282 0.000 2.424 477 N HA -0.007 4.733 4.740 0.000 0.000 0.178 477 N C 1.020 176.436 175.510 -0.157 0.000 1.060 477 N CA 0.750 53.686 53.050 -0.191 0.000 0.901 477 N CB 0.562 38.960 38.487 -0.150 0.000 0.979 477 N HN 0.358 nan 8.380 nan 0.000 0.451 478 G N 1.020 109.721 108.800 -0.165 0.000 2.184 478 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 478 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 478 G C -0.012 174.854 174.900 -0.057 0.000 0.975 478 G CA 0.352 45.387 45.100 -0.108 0.000 0.642 478 G HN 0.271 nan 8.290 nan 0.000 0.536 479 L N 0.701 121.893 121.223 -0.050 0.000 2.395 479 L HA 0.652 4.992 4.340 0.000 0.000 0.269 479 L C 0.999 177.914 176.870 0.074 0.000 1.133 479 L CA -0.196 54.644 54.840 -0.000 0.000 0.812 479 L CB 1.192 43.245 42.059 -0.010 0.000 1.125 479 L HN 0.299 nan 8.230 nan 0.000 0.452 480 A N 3.686 126.568 122.820 0.104 0.000 2.306 480 A HA 0.606 4.926 4.320 0.000 0.000 0.314 480 A C -0.069 177.606 177.584 0.151 0.000 1.164 480 A CA -0.701 51.418 52.037 0.136 0.000 0.822 480 A CB 0.610 19.698 19.000 0.147 0.000 1.130 480 A HN 0.728 nan 8.150 nan 0.000 0.496 481 M N 2.229 121.872 119.600 0.071 0.000 2.238 481 M HA 0.102 4.582 4.480 0.000 0.000 0.350 481 M C -0.423 176.052 176.300 0.293 0.000 1.321 481 M CA 0.795 56.082 55.300 -0.021 0.000 1.097 481 M CB 0.150 32.410 32.600 -0.566 0.000 1.713 481 M HN 0.713 nan 8.290 nan 0.000 0.455 482 D N 3.060 123.598 120.400 0.230 0.000 2.855 482 D HA 0.293 4.933 4.640 0.000 0.000 0.241 482 D C -1.622 174.726 176.300 0.079 0.000 1.277 482 D CA -0.377 53.718 54.000 0.159 0.000 0.918 482 D CB 2.377 43.226 40.800 0.082 0.000 1.462 482 D HN 0.453 nan 8.370 nan 0.000 0.559 483 V N 2.611 122.509 119.914 -0.026 0.000 2.406 483 V HA 0.734 4.854 4.120 0.000 0.000 0.272 483 V C -0.402 175.538 176.094 -0.256 0.000 1.043 483 V CA -0.306 61.933 62.300 -0.101 0.000 0.915 483 V CB 0.753 32.529 31.823 -0.078 0.000 0.988 483 V HN 0.612 nan 8.190 nan 0.000 0.466 484 A N 4.978 127.710 122.820 -0.145 0.000 2.316 484 A HA 0.730 5.050 4.320 0.000 0.000 0.311 484 A C 0.188 177.710 177.584 -0.103 0.000 1.339 484 A CA -0.327 51.614 52.037 -0.161 0.000 0.960 484 A CB 0.791 19.728 19.000 -0.105 0.000 1.152 484 A HN 1.053 nan 8.150 nan 0.000 0.547 485 Q N 1.530 121.256 119.800 -0.122 0.000 2.010 485 Q HA 0.262 4.602 4.340 0.000 0.000 0.215 485 Q C 1.218 177.103 176.000 -0.191 0.000 0.697 485 Q CA 0.715 56.367 55.803 -0.250 0.000 0.855 485 Q CB 0.374 28.991 28.738 -0.202 0.000 1.235 485 Q HN 0.765 nan 8.270 nan 0.000 0.442 486 A N -0.420 122.428 122.820 0.046 0.000 2.192 486 A HA 0.438 4.758 4.320 0.000 0.000 0.208 486 A C 0.516 178.296 177.584 0.328 0.000 1.220 486 A CA 0.829 52.982 52.037 0.194 0.000 0.900 486 A CB 0.265 19.315 19.000 0.082 0.000 0.937 486 A HN 0.283 nan 8.150 nan 0.000 0.487 487 N N -1.952 116.925 118.700 0.295 0.000 3.701 487 N HA 0.360 5.100 4.740 0.000 0.000 0.328 487 N C -3.097 172.546 175.510 0.222 0.000 1.359 487 N CA -0.771 52.506 53.050 0.378 0.000 0.622 487 N CB 1.627 40.196 38.487 0.137 0.000 3.393 487 N HN -0.027 nan 8.380 nan 0.000 0.505 488 P HA 0.356 nan 4.420 nan 0.000 0.195 488 P C -1.526 175.812 177.300 0.063 0.000 1.749 488 P CA -0.124 63.034 63.100 0.095 0.000 1.487 488 P CB 1.369 33.141 31.700 0.120 0.000 1.316 489 S N 1.397 117.121 115.700 0.041 0.000 3.928 489 S HA -0.104 4.367 4.470 0.000 0.000 0.310 489 S C 0.461 175.081 174.600 0.033 0.000 1.116 489 S CA -0.233 57.988 58.200 0.035 0.000 0.864 489 S CB -1.406 61.818 63.200 0.041 0.000 0.888 489 S HN 0.502 nan 8.310 nan 0.000 0.535 490 L N 0.809 122.049 121.223 0.029 0.000 2.611 490 L HA 0.217 4.557 4.340 0.000 0.000 0.229 490 L C 1.601 178.482 176.870 0.017 0.000 1.137 490 L CA 1.209 56.055 54.840 0.010 0.000 0.901 490 L CB -0.561 41.489 42.059 -0.015 0.000 1.098 490 L HN 0.558 nan 8.230 nan 0.000 0.456 491 Q N 0.306 120.152 119.800 0.076 0.000 2.618 491 Q HA 0.227 4.567 4.340 0.000 0.000 0.209 491 Q C 0.101 176.299 176.000 0.330 0.000 0.797 491 Q CA -0.074 55.827 55.803 0.163 0.000 0.888 491 Q CB 1.213 30.029 28.738 0.131 0.000 1.244 491 Q HN 0.374 nan 8.270 nan 0.000 0.626 492 R N 0.210 120.825 120.500 0.192 0.000 2.734 492 R HA 0.596 4.937 4.340 0.000 0.000 0.271 492 R C -1.257 175.088 176.300 0.075 0.000 1.021 492 R CA -0.682 55.504 56.100 0.143 0.000 0.893 492 R CB 1.043 31.395 30.300 0.086 0.000 1.244 492 R HN -0.041 nan 8.270 nan 0.000 0.464 493 I N 2.700 123.289 120.570 0.032 0.000 2.353 493 I HA 0.428 4.598 4.170 0.000 0.000 0.293 493 I C 0.426 176.544 176.117 0.002 0.000 0.992 493 I CA -0.978 60.335 61.300 0.023 0.000 1.268 493 I CB 1.355 39.340 38.000 -0.026 0.000 1.387 493 I HN 0.567 nan 8.210 nan 0.000 0.478 494 I N 4.388 124.976 120.570 0.030 0.000 2.957 494 I HA 0.645 4.815 4.170 0.000 0.000 0.310 494 I C -0.441 175.734 176.117 0.097 0.000 1.063 494 I CA -1.172 60.162 61.300 0.058 0.000 1.033 494 I CB 2.087 40.130 38.000 0.072 0.000 1.230 494 I HN 0.497 nan 8.210 nan 0.000 0.447 495 I N 1.560 122.203 120.570 0.122 0.000 2.365 495 I HA 0.589 4.759 4.170 0.000 0.000 0.291 495 I C -1.256 174.975 176.117 0.190 0.000 1.004 495 I CA -0.395 60.994 61.300 0.148 0.000 1.311 495 I CB 1.061 39.138 38.000 0.128 0.000 1.401 495 I HN 0.697 nan 8.210 nan 0.000 0.491 496 Y N 5.822 126.140 120.300 0.029 0.000 2.597 496 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 496 Y C -2.780 173.128 175.900 0.013 0.000 1.097 496 Y CA -2.322 55.786 58.100 0.013 0.000 1.037 496 Y CB 2.695 41.158 38.460 0.006 0.000 1.305 496 Y HN 0.445 nan 8.280 nan 0.000 0.463 497 P HA 0.172 nan 4.420 nan 0.000 0.268 497 P C -1.285 176.031 177.300 0.027 0.000 1.204 497 P CA 0.174 63.176 63.100 -0.164 0.000 0.768 497 P CB 0.570 32.106 31.700 -0.274 0.000 0.842 498 A N 3.055 125.893 122.820 0.031 0.000 2.545 498 A HA 0.188 4.508 4.320 0.000 0.000 0.253 498 A C 1.354 178.976 177.584 0.065 0.000 1.074 498 A CA 0.935 53.010 52.037 0.064 0.000 0.760 498 A CB -0.645 18.381 19.000 0.043 0.000 1.005 498 A HN 0.669 nan 8.150 nan 0.000 0.506 499 T N -0.501 114.104 114.554 0.084 0.000 2.978 499 T HA 0.428 4.779 4.350 0.000 0.000 0.248 499 T C 1.485 176.214 174.700 0.048 0.000 1.018 499 T CA 1.032 63.173 62.100 0.069 0.000 1.026 499 T CB 0.005 68.922 68.868 0.081 0.000 1.032 499 T HN 2.313 nan 8.240 nan 0.000 0.485 500 G N 1.889 110.719 108.800 0.050 0.000 2.179 500 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 500 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 500 G C -0.008 174.907 174.900 0.026 0.000 0.977 500 G CA 0.033 45.157 45.100 0.040 0.000 0.641 500 G HN 0.655 nan 8.290 nan 0.000 0.533 501 N N 1.091 119.801 118.700 0.017 0.000 2.371 501 N HA 0.372 5.112 4.740 0.000 0.000 0.243 501 N C -0.898 174.606 175.510 -0.010 0.000 1.287 501 N CA -1.270 51.782 53.050 0.003 0.000 0.911 501 N CB 0.508 38.983 38.487 -0.019 0.000 1.142 501 N HN -0.011 nan 8.380 nan 0.000 0.451 502 P HA -0.153 nan 4.420 nan 0.000 0.216 502 P C 0.652 177.969 177.300 0.029 0.000 1.150 502 P CA 1.296 64.458 63.100 0.103 0.000 0.843 502 P CB 0.014 31.877 31.700 0.273 0.000 0.787 503 N N -0.602 117.947 118.700 -0.252 0.000 2.571 503 N HA -0.128 4.612 4.740 0.000 0.000 0.189 503 N C 0.889 176.173 175.510 -0.377 0.000 1.154 503 N CA 0.755 53.401 53.050 -0.673 0.000 0.907 503 N CB -0.451 37.434 38.487 -1.004 0.000 0.977 503 N HN 0.290 nan 8.380 nan 0.000 0.449 504 Q N -0.360 119.307 119.800 -0.222 0.000 2.110 504 Q HA 0.356 4.697 4.340 0.000 0.000 0.232 504 Q C -0.511 175.434 176.000 -0.093 0.000 0.810 504 Q CA -0.138 55.637 55.803 -0.046 0.000 1.083 504 Q CB 0.828 29.602 28.738 0.060 0.000 1.193 504 Q HN 0.288 nan 8.270 nan 0.000 0.471 505 M N 0.711 120.093 119.600 -0.363 0.000 2.243 505 M HA 0.404 4.884 4.480 0.000 0.000 0.324 505 M C -1.598 174.370 176.300 -0.554 0.000 1.031 505 M CA -0.355 54.791 55.300 -0.255 0.000 0.949 505 M CB 1.272 33.813 32.600 -0.097 0.000 1.615 505 M HN 0.048 nan 8.290 nan 0.000 0.430 506 W N 3.483 124.835 121.300 0.087 0.000 2.929 506 W HA 0.735 5.396 4.660 0.000 0.000 0.345 506 W C -1.380 175.228 176.519 0.148 0.000 1.151 506 W CA -0.704 56.708 57.345 0.112 0.000 1.111 506 W CB 1.186 30.697 29.460 0.084 0.000 1.449 506 W HN 0.389 nan 8.180 nan 0.000 0.572 507 L N 3.977 125.452 121.223 0.420 0.000 2.611 507 L HA 0.480 4.820 4.340 0.000 0.000 0.263 507 L C -2.706 174.361 176.870 0.329 0.000 0.969 507 L CA -1.938 53.086 54.840 0.307 0.000 0.894 507 L CB 1.615 43.793 42.059 0.197 0.000 1.229 507 L HN 0.031 nan 8.230 nan 0.000 0.416 508 P HA 0.265 nan 4.420 nan 0.000 0.287 508 P C -1.133 176.235 177.300 0.114 0.000 1.281 508 P CA -0.138 63.038 63.100 0.126 0.000 0.781 508 P CB 1.692 33.314 31.700 -0.130 0.000 0.903 509 V N 6.679 126.707 119.914 0.190 0.000 2.444 509 V HA 0.294 4.414 4.120 0.000 0.000 0.294 509 V C -1.778 174.394 176.094 0.130 0.000 1.022 509 V CA -2.122 60.280 62.300 0.171 0.000 0.850 509 V CB 1.701 33.688 31.823 0.274 0.000 0.992 509 V HN 0.519 nan 8.190 nan 0.000 0.426 510 P HA 0.000 nan 4.420 nan 0.000 0.216 510 P CA 0.000 63.133 63.100 0.055 0.000 0.800 510 P CB 0.000 31.720 31.700 0.033 0.000 0.726