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 1rzt_1_I DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.761 174.700 0.102 0.000 1.109 250 T CA 0.000 62.131 62.100 0.051 0.000 1.349 250 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 251 N N 0.249 118.965 118.700 0.027 0.000 2.571 251 N HA 0.467 5.206 4.740 -0.002 0.000 0.286 251 N C -1.064 174.453 175.510 0.011 0.000 1.138 251 N CA -0.261 52.851 53.050 0.103 0.000 0.859 251 N CB 0.692 39.252 38.487 0.121 0.000 1.414 251 N HN 0.639 nan 8.380 nan 0.000 0.529 252 H N 1.589 120.710 119.070 0.084 0.000 2.592 252 H HA 0.383 4.938 4.556 -0.001 0.000 0.291 252 H C -0.269 175.108 175.328 0.082 0.000 1.052 252 H CA -0.023 56.068 56.048 0.072 0.000 1.175 252 H CB 0.166 29.959 29.762 0.052 0.000 1.378 252 H HN 0.434 nan 8.280 nan 0.000 0.576 253 N N 0.571 119.371 118.700 0.167 0.000 2.610 253 N HA 0.056 4.795 4.740 -0.002 0.000 0.307 253 N C 0.757 176.329 175.510 0.103 0.000 1.813 253 N CA 0.074 53.203 53.050 0.131 0.000 0.901 253 N CB 0.951 39.509 38.487 0.119 0.000 1.354 253 N HN 0.320 nan 8.380 nan 0.000 0.491 254 L N 0.370 121.653 121.223 0.100 0.000 2.102 254 L HA 0.045 4.384 4.340 -0.002 0.000 0.202 254 L C 2.224 179.151 176.870 0.095 0.000 1.076 254 L CA 1.211 56.099 54.840 0.080 0.000 0.761 254 L CB -0.170 41.922 42.059 0.055 0.000 0.921 254 L HN 0.305 nan 8.230 nan 0.000 0.444 255 H N 0.093 119.187 119.070 0.040 0.000 2.543 255 H HA -0.105 4.450 4.556 -0.001 0.000 0.286 255 H C 1.883 177.238 175.328 0.045 0.000 1.037 255 H CA 1.607 57.680 56.048 0.042 0.000 1.250 255 H CB 0.272 30.060 29.762 0.044 0.000 1.373 255 H HN 0.444 nan 8.280 nan 0.000 0.580 256 I N -0.358 120.324 120.570 0.186 0.000 2.522 256 I HA -0.172 3.997 4.170 -0.002 0.000 0.240 256 I C 2.659 178.824 176.117 0.079 0.000 1.078 256 I CA 1.112 62.492 61.300 0.133 0.000 1.422 256 I CB -0.419 37.633 38.000 0.088 0.000 1.188 256 I HN 0.209 nan 8.210 nan 0.000 0.442 257 T N -1.292 113.295 114.554 0.055 0.000 2.759 257 T HA -0.281 4.068 4.350 -0.002 0.000 0.269 257 T C 1.638 176.357 174.700 0.033 0.000 1.042 257 T CA 1.720 63.841 62.100 0.035 0.000 1.140 257 T CB -0.583 68.297 68.868 0.020 0.000 0.864 257 T HN 0.380 nan 8.240 nan 0.000 0.455 258 E N 0.901 121.112 120.200 0.019 0.000 2.160 258 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 258 E C 2.109 178.698 176.600 -0.019 0.000 0.991 258 E CA 0.966 57.358 56.400 -0.013 0.000 0.810 258 E CB 0.049 29.712 29.700 -0.062 0.000 0.742 258 E HN 0.373 nan 8.360 nan 0.000 0.466 259 K N 0.216 120.616 120.400 0.000 0.000 2.067 259 K HA -0.030 4.289 4.320 -0.002 0.000 0.203 259 K C 2.333 178.957 176.600 0.040 0.000 1.048 259 K CA 0.581 56.875 56.287 0.013 0.000 0.954 259 K CB -0.384 32.149 32.500 0.055 0.000 0.737 259 K HN 0.256 nan 8.250 nan 0.000 0.444 260 L N 1.336 122.608 121.223 0.082 0.000 2.079 260 L HA -0.186 4.154 4.340 -0.002 0.000 0.210 260 L C 2.311 179.247 176.870 0.110 0.000 1.081 260 L CA 1.360 56.293 54.840 0.156 0.000 0.752 260 L CB -0.515 41.653 42.059 0.181 0.000 0.896 260 L HN 0.259 nan 8.230 nan 0.000 0.433 261 E N -0.166 120.071 120.200 0.060 0.000 2.118 261 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 261 E C 2.301 178.895 176.600 -0.011 0.000 0.992 261 E CA 1.313 57.734 56.400 0.034 0.000 0.804 261 E CB -0.117 29.601 29.700 0.029 0.000 0.741 261 E HN 0.297 nan 8.360 nan 0.000 0.458 262 V N 1.319 121.216 119.914 -0.028 0.000 2.343 262 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 262 V C 2.258 178.277 176.094 -0.124 0.000 1.051 262 V CA 1.346 63.607 62.300 -0.065 0.000 1.036 262 V CB -0.335 31.449 31.823 -0.065 0.000 0.654 262 V HN 0.223 nan 8.190 nan 0.000 0.451 263 L N 0.497 121.634 121.223 -0.143 0.000 2.109 263 L HA 0.034 4.373 4.340 -0.002 0.000 0.207 263 L C 2.419 179.068 176.870 -0.368 0.000 1.086 263 L CA 2.101 56.766 54.840 -0.292 0.000 0.760 263 L CB -0.934 40.982 42.059 -0.238 0.000 0.910 263 L HN 0.224 nan 8.230 nan 0.000 0.437 264 A N -0.675 122.004 122.820 -0.236 0.000 1.902 264 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 264 A C 2.453 180.005 177.584 -0.053 0.000 1.181 264 A CA 1.894 53.855 52.037 -0.126 0.000 0.623 264 A CB -0.558 18.466 19.000 0.041 0.000 0.818 264 A HN 0.448 nan 8.150 nan 0.000 0.443 265 K N -0.323 120.039 120.400 -0.064 0.000 2.097 265 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 265 K C 2.178 178.726 176.600 -0.087 0.000 1.050 265 K CA 1.107 57.364 56.287 -0.049 0.000 0.938 265 K CB -0.323 32.153 32.500 -0.040 0.000 0.718 265 K HN 0.360 nan 8.250 nan 0.000 0.442 266 A N 0.655 123.373 122.820 -0.169 0.000 1.865 266 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 266 A C 1.950 179.414 177.584 -0.201 0.000 1.191 266 A CA 1.536 53.433 52.037 -0.234 0.000 0.623 266 A CB -1.038 17.738 19.000 -0.373 0.000 0.826 266 A HN 0.408 nan 8.150 nan 0.000 0.444 267 Y N 0.179 120.384 120.300 -0.158 0.000 2.165 267 Y HA -0.175 4.374 4.550 -0.002 0.000 0.286 267 Y C 3.186 179.022 175.900 -0.106 0.000 1.155 267 Y CA 1.120 59.138 58.100 -0.137 0.000 1.164 267 Y CB -0.869 37.487 38.460 -0.174 0.000 0.978 267 Y HN 0.357 nan 8.280 nan 0.000 0.513 268 S N -0.201 115.534 115.700 0.057 0.000 2.344 268 S HA -0.173 4.296 4.470 -0.002 0.000 0.217 268 S C 2.278 176.860 174.600 -0.029 0.000 1.033 268 S CA 1.890 60.090 58.200 -0.000 0.000 1.017 268 S CB -0.924 62.272 63.200 -0.005 0.000 0.941 268 S HN 0.328 nan 8.310 nan 0.000 0.430 269 V N 0.285 120.178 119.914 -0.035 0.000 2.828 269 V HA -0.084 4.035 4.120 -0.002 0.000 0.260 269 V C 1.743 177.806 176.094 -0.051 0.000 1.101 269 V CA 1.817 64.093 62.300 -0.041 0.000 1.123 269 V CB -1.075 30.721 31.823 -0.045 0.000 0.704 269 V HN 0.542 nan 8.190 nan 0.000 0.493 270 Q N 0.720 120.491 119.800 -0.048 0.000 2.403 270 Q HA 0.336 4.675 4.340 -0.002 0.000 0.203 270 Q C 1.783 177.764 176.000 -0.031 0.000 0.932 270 Q CA 0.568 56.344 55.803 -0.046 0.000 0.945 270 Q CB 0.549 29.265 28.738 -0.037 0.000 1.045 270 Q HN 0.917 nan 8.270 nan 0.000 0.511 271 G N 1.481 110.255 108.800 -0.043 0.000 2.175 271 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 271 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 271 G C 0.113 174.968 174.900 -0.075 0.000 0.982 271 G CA 0.118 45.177 45.100 -0.068 0.000 0.641 271 G HN 0.356 nan 8.290 nan 0.000 0.527 272 D N 1.655 122.041 120.400 -0.024 0.000 2.801 272 D HA 0.194 4.833 4.640 -0.002 0.000 0.232 272 D C 2.038 178.289 176.300 -0.083 0.000 1.128 272 D CA 0.491 54.477 54.000 -0.025 0.000 1.003 272 D CB -0.227 40.603 40.800 0.051 0.000 1.110 272 D HN 0.724 nan 8.370 nan 0.000 0.477 273 K N -0.223 120.046 120.400 -0.218 0.000 2.044 273 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 273 K C 1.712 178.150 176.600 -0.271 0.000 1.049 273 K CA 1.133 57.208 56.287 -0.352 0.000 0.927 273 K CB -0.499 31.602 32.500 -0.664 0.000 0.713 273 K HN 0.316 nan 8.250 nan 0.000 0.443 274 W N 1.380 122.670 121.300 -0.018 0.000 2.381 274 W HA 0.014 4.674 4.660 -0.001 0.000 0.301 274 W C 2.797 179.297 176.519 -0.033 0.000 1.205 274 W CA 0.524 57.855 57.345 -0.023 0.000 1.285 274 W CB -0.069 29.371 29.460 -0.033 0.000 1.133 274 W HN 0.137 nan 8.180 nan 0.000 0.521 275 R N 0.999 121.578 120.500 0.131 0.000 2.075 275 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 275 R C 2.268 178.631 176.300 0.105 0.000 1.126 275 R CA 1.730 57.835 56.100 0.008 0.000 0.963 275 R CB -0.594 29.525 30.300 -0.301 0.000 0.858 275 R HN 0.101 nan 8.270 nan 0.000 0.435 276 A N 1.173 124.032 122.820 0.066 0.000 1.940 276 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 276 A C 2.038 179.724 177.584 0.170 0.000 1.176 276 A CA 1.328 53.439 52.037 0.123 0.000 0.631 276 A CB -0.596 18.444 19.000 0.067 0.000 0.814 276 A HN 0.408 nan 8.150 nan 0.000 0.446 277 L N 0.112 121.430 121.223 0.158 0.000 2.046 277 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 277 L C 2.422 179.369 176.870 0.127 0.000 1.077 277 L CA 2.320 57.266 54.840 0.176 0.000 0.747 277 L CB -1.116 41.105 42.059 0.271 0.000 0.896 277 L HN 0.302 nan 8.230 nan 0.000 0.432 278 G N -1.587 107.287 108.800 0.123 0.000 2.469 278 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.219 278 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.219 278 G C 1.398 176.271 174.900 -0.046 0.000 1.150 278 G CA 1.276 46.384 45.100 0.013 0.000 0.763 278 G HN 0.476 nan 8.290 nan 0.000 0.561 279 Y N 1.111 121.390 120.300 -0.034 0.000 2.163 279 Y HA 0.098 4.648 4.550 -0.001 0.000 0.288 279 Y C 3.177 179.031 175.900 -0.076 0.000 1.136 279 Y CA 0.888 58.968 58.100 -0.034 0.000 1.147 279 Y CB -0.509 37.967 38.460 0.027 0.000 0.987 279 Y HN 0.258 nan 8.280 nan 0.000 0.509 280 A N 0.287 123.166 122.820 0.098 0.000 1.908 280 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 280 A C 2.185 179.619 177.584 -0.250 0.000 1.181 280 A CA 2.069 54.076 52.037 -0.049 0.000 0.627 280 A CB -0.550 18.475 19.000 0.043 0.000 0.818 280 A HN 0.412 nan 8.150 nan 0.000 0.445 281 K N -0.623 119.660 120.400 -0.195 0.000 2.097 281 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 281 K C 2.310 178.750 176.600 -0.266 0.000 1.050 281 K CA 0.987 57.123 56.287 -0.252 0.000 0.938 281 K CB -0.264 32.151 32.500 -0.142 0.000 0.718 281 K HN 0.462 nan 8.250 nan 0.000 0.442 282 A N 1.555 124.240 122.820 -0.224 0.000 1.897 282 A HA -0.096 4.224 4.320 -0.002 0.000 0.215 282 A C 2.076 179.513 177.584 -0.244 0.000 1.181 282 A CA 1.013 52.909 52.037 -0.234 0.000 0.620 282 A CB -0.508 18.340 19.000 -0.253 0.000 0.821 282 A HN 0.145 nan 8.150 nan 0.000 0.443 283 I N 0.426 120.865 120.570 -0.218 0.000 2.264 283 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 283 I C 1.964 177.852 176.117 -0.382 0.000 1.111 283 I CA 1.156 62.329 61.300 -0.212 0.000 1.382 283 I CB -0.437 37.481 38.000 -0.135 0.000 1.060 283 I HN 0.341 nan 8.210 nan 0.000 0.418 284 N N 1.036 119.373 118.700 -0.606 0.000 2.216 284 N HA -0.078 4.661 4.740 -0.002 0.000 0.183 284 N C 1.943 177.064 175.510 -0.648 0.000 1.017 284 N CA 1.444 53.827 53.050 -1.110 0.000 0.861 284 N CB -0.274 37.399 38.487 -1.356 0.000 0.986 284 N HN 0.334 nan 8.380 nan 0.000 0.428 285 A N 1.358 123.953 122.820 -0.374 0.000 1.902 285 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 285 A C 2.371 179.868 177.584 -0.144 0.000 1.181 285 A CA 0.939 52.852 52.037 -0.207 0.000 0.623 285 A CB -0.626 18.248 19.000 -0.210 0.000 0.818 285 A HN 0.180 nan 8.150 nan 0.000 0.443 286 L N -0.926 120.195 121.223 -0.170 0.000 2.023 286 L HA -0.150 4.189 4.340 -0.002 0.000 0.205 286 L C 2.550 179.443 176.870 0.039 0.000 1.073 286 L CA 1.572 56.364 54.840 -0.080 0.000 0.745 286 L CB -0.527 41.480 42.059 -0.086 0.000 0.900 286 L HN 0.305 nan 8.230 nan 0.000 0.435 287 K N 0.157 120.546 120.400 -0.019 0.000 2.127 287 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 287 K C 1.633 178.396 176.600 0.271 0.000 1.047 287 K CA 1.855 58.213 56.287 0.117 0.000 0.927 287 K CB -0.234 32.330 32.500 0.107 0.000 0.716 287 K HN 0.378 nan 8.250 nan 0.000 0.450 288 S N -0.237 115.627 115.700 0.274 0.000 2.573 288 S HA 0.165 4.635 4.470 -0.002 0.000 0.244 288 S C -0.080 174.712 174.600 0.319 0.000 0.984 288 S CA -0.862 57.562 58.200 0.373 0.000 1.001 288 S CB -0.415 63.109 63.200 0.541 0.000 0.788 288 S HN 0.173 nan 8.310 nan 0.000 0.456 289 F N 3.533 123.529 119.950 0.076 0.000 2.396 289 F HA 0.311 4.837 4.527 -0.002 0.000 0.343 289 F C 1.690 177.487 175.800 -0.004 0.000 1.104 289 F CA -1.053 56.945 58.000 -0.004 0.000 1.161 289 F CB 0.892 39.841 39.000 -0.086 0.000 1.146 289 F HN 0.439 nan 8.300 nan 0.000 0.522 290 H N 2.131 120.949 119.070 -0.419 0.000 2.570 290 H HA 0.116 4.671 4.556 -0.002 0.000 0.280 290 H C -0.839 174.253 175.328 -0.394 0.000 1.038 290 H CA 0.702 56.541 56.048 -0.347 0.000 1.186 290 H CB -0.433 29.123 29.762 -0.344 0.000 1.339 290 H HN 0.456 nan 8.280 nan 0.000 0.615 291 K N -3.774 116.249 120.400 -0.628 0.000 2.736 291 K HA 0.380 4.700 4.320 -0.002 0.000 0.290 291 K C -3.568 172.971 176.600 -0.101 0.000 1.033 291 K CA -1.820 54.227 56.287 -0.399 0.000 0.852 291 K CB 0.050 32.318 32.500 -0.386 0.000 1.494 291 K HN -0.187 nan 8.250 nan 0.000 0.378 292 P HA 0.060 nan 4.420 nan 0.000 0.265 292 P C -0.656 176.726 177.300 0.136 0.000 1.193 292 P CA -0.483 62.688 63.100 0.118 0.000 0.765 292 P CB 0.531 32.290 31.700 0.098 0.000 0.823 293 V N 3.428 123.430 119.914 0.147 0.000 2.455 293 V HA 0.068 4.187 4.120 -0.002 0.000 0.273 293 V C 1.668 177.796 176.094 0.057 0.000 1.045 293 V CA 0.680 63.038 62.300 0.097 0.000 0.976 293 V CB 0.367 32.176 31.823 -0.023 0.000 0.993 293 V HN 0.757 nan 8.190 nan 0.000 0.475 294 T N 0.965 115.553 114.554 0.057 0.000 2.988 294 T HA 0.085 4.434 4.350 -0.002 0.000 0.240 294 T C 0.872 175.597 174.700 0.041 0.000 1.014 294 T CA 0.623 62.749 62.100 0.043 0.000 1.155 294 T CB 0.200 69.094 68.868 0.043 0.000 0.872 294 T HN 0.700 nan 8.240 nan 0.000 0.440 295 S N -0.488 115.239 115.700 0.044 0.000 2.664 295 S HA 0.502 4.971 4.470 -0.002 0.000 0.304 295 S C 0.550 175.192 174.600 0.070 0.000 1.099 295 S CA -0.834 57.405 58.200 0.066 0.000 1.003 295 S CB 1.154 64.396 63.200 0.070 0.000 1.092 295 S HN 0.280 nan 8.310 nan 0.000 0.525 296 Y N 1.048 121.339 120.300 -0.015 0.000 2.165 296 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 296 Y C 2.775 178.656 175.900 -0.033 0.000 1.155 296 Y CA 2.481 60.565 58.100 -0.026 0.000 1.164 296 Y CB -0.363 38.085 38.460 -0.020 0.000 0.978 296 Y HN 0.926 nan 8.280 nan 0.000 0.513 297 Q N 0.282 120.156 119.800 0.123 0.000 2.061 297 Q HA -0.303 4.036 4.340 -0.002 0.000 0.204 297 Q C 2.349 178.312 176.000 -0.062 0.000 0.984 297 Q CA 2.193 58.016 55.803 0.034 0.000 0.846 297 Q CB -0.416 28.370 28.738 0.080 0.000 0.902 297 Q HN 0.708 nan 8.270 nan 0.000 0.421 298 E N -0.414 119.766 120.200 -0.033 0.000 2.118 298 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 298 E C 1.836 178.335 176.600 -0.169 0.000 0.992 298 E CA 1.070 57.444 56.400 -0.043 0.000 0.804 298 E CB -0.240 29.475 29.700 0.026 0.000 0.741 298 E HN 0.503 nan 8.360 nan 0.000 0.458 299 A N 0.507 123.197 122.820 -0.217 0.000 1.908 299 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 299 A C 2.429 179.807 177.584 -0.343 0.000 1.181 299 A CA 1.581 53.431 52.037 -0.312 0.000 0.627 299 A CB -0.968 17.845 19.000 -0.312 0.000 0.818 299 A HN 0.551 nan 8.150 nan 0.000 0.445 300 C N 0.242 119.328 119.300 -0.356 0.000 2.437 300 C HA -0.004 4.455 4.460 -0.002 0.000 0.283 300 C C 3.170 178.043 174.990 -0.194 0.000 1.424 300 C CA 1.092 59.931 59.018 -0.299 0.000 1.782 300 C CB -1.360 26.197 27.740 -0.304 0.000 1.833 300 C HN 0.797 nan 8.230 nan 0.000 0.532 301 S N 0.086 115.687 115.700 -0.165 0.000 2.489 301 S HA 0.137 4.606 4.470 -0.002 0.000 0.228 301 S C 0.454 174.980 174.600 -0.123 0.000 0.995 301 S CA 0.431 58.570 58.200 -0.102 0.000 0.934 301 S CB -0.505 62.672 63.200 -0.038 0.000 0.771 301 S HN 0.610 nan 8.310 nan 0.000 0.522 302 I N 3.325 123.758 120.570 -0.228 0.000 2.396 302 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 302 I C -2.510 173.496 176.117 -0.185 0.000 1.056 302 I CA -2.459 58.685 61.300 -0.260 0.000 1.365 302 I CB 0.793 38.502 38.000 -0.485 0.000 1.407 302 I HN -0.015 nan 8.210 nan 0.000 0.509 303 P HA 0.069 nan 4.420 nan 0.000 0.264 303 P C 0.770 177.993 177.300 -0.130 0.000 1.193 303 P CA 0.608 63.647 63.100 -0.101 0.000 0.763 303 P CB 0.695 32.360 31.700 -0.057 0.000 0.810 304 G N 2.736 111.455 108.800 -0.136 0.000 2.213 304 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.226 304 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.226 304 G C 0.017 174.803 174.900 -0.190 0.000 0.992 304 G CA -0.458 44.548 45.100 -0.156 0.000 0.632 304 G HN 0.486 nan 8.290 nan 0.000 0.511 305 I N 2.072 122.522 120.570 -0.201 0.000 2.382 305 I HA 0.581 4.750 4.170 -0.002 0.000 0.285 305 I C 0.963 176.954 176.117 -0.211 0.000 1.007 305 I CA -0.360 60.803 61.300 -0.228 0.000 1.142 305 I CB 1.416 39.257 38.000 -0.265 0.000 1.289 305 I HN 0.175 nan 8.210 nan 0.000 0.453 306 G N 3.043 111.727 108.800 -0.194 0.000 2.613 306 G HA2 0.469 4.428 3.960 -0.002 0.000 0.303 306 G HA3 0.469 4.428 3.960 -0.002 0.000 0.303 306 G C 0.898 175.700 174.900 -0.163 0.000 1.312 306 G CA 0.177 45.182 45.100 -0.159 0.000 1.036 306 G HN 0.581 nan 8.290 nan 0.000 0.513 307 K N -0.412 119.930 120.400 -0.096 0.000 2.059 307 K HA -0.149 4.170 4.320 -0.002 0.000 0.212 307 K C 2.367 178.979 176.600 0.019 0.000 1.050 307 K CA 2.011 58.294 56.287 -0.007 0.000 0.927 307 K CB -0.803 31.743 32.500 0.077 0.000 0.714 307 K HN 0.423 nan 8.250 nan 0.000 0.447 308 R N -1.108 119.381 120.500 -0.018 0.000 2.083 308 R HA -0.035 4.304 4.340 -0.002 0.000 0.237 308 R C 2.442 178.713 176.300 -0.048 0.000 1.137 308 R CA 1.867 57.958 56.100 -0.015 0.000 0.951 308 R CB -0.429 29.847 30.300 -0.041 0.000 0.851 308 R HN 0.549 nan 8.270 nan 0.000 0.434 309 M N -0.006 119.515 119.600 -0.132 0.000 2.254 309 M HA 0.040 4.519 4.480 -0.002 0.000 0.265 309 M C 1.971 178.190 176.300 -0.136 0.000 1.066 309 M CA 1.295 56.489 55.300 -0.177 0.000 1.123 309 M CB -0.273 32.169 32.600 -0.264 0.000 1.388 309 M HN 0.113 nan 8.290 nan 0.000 0.425 310 A N -0.723 121.987 122.820 -0.182 0.000 1.969 310 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 310 A C 2.064 179.646 177.584 -0.004 0.000 1.169 310 A CA 1.764 53.638 52.037 -0.271 0.000 0.635 310 A CB -0.729 17.816 19.000 -0.759 0.000 0.810 310 A HN 0.604 nan 8.150 nan 0.000 0.445 311 E N -0.166 120.125 120.200 0.151 0.000 2.106 311 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 311 E C 1.864 178.541 176.600 0.128 0.000 0.984 311 E CA 1.240 57.779 56.400 0.231 0.000 0.806 311 E CB -0.063 29.742 29.700 0.175 0.000 0.750 311 E HN 0.580 nan 8.360 nan 0.000 0.458 312 K N 0.116 120.565 120.400 0.082 0.000 2.296 312 K HA -0.007 4.312 4.320 -0.002 0.000 0.200 312 K C 2.004 178.649 176.600 0.075 0.000 1.048 312 K CA 0.538 56.875 56.287 0.084 0.000 0.966 312 K CB 0.165 32.723 32.500 0.097 0.000 0.754 312 K HN 0.174 nan 8.250 nan 0.000 0.466 313 I N 1.031 121.628 120.570 0.045 0.000 2.286 313 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 313 I C 1.965 178.117 176.117 0.058 0.000 1.104 313 I CA 0.759 62.079 61.300 0.033 0.000 1.397 313 I CB -0.086 37.897 38.000 -0.027 0.000 1.072 313 I HN 0.076 nan 8.210 nan 0.000 0.417 314 I N 0.813 121.437 120.570 0.090 0.000 2.493 314 I HA -0.239 3.930 4.170 -0.002 0.000 0.254 314 I C 2.461 178.625 176.117 0.078 0.000 1.160 314 I CA 1.420 62.782 61.300 0.104 0.000 1.445 314 I CB -1.097 37.011 38.000 0.181 0.000 1.086 314 I HN 0.395 nan 8.210 nan 0.000 0.433 315 E N 1.372 121.622 120.200 0.083 0.000 2.072 315 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 315 E C 2.391 179.042 176.600 0.084 0.000 0.982 315 E CA 0.883 57.331 56.400 0.079 0.000 0.803 315 E CB 0.051 29.804 29.700 0.088 0.000 0.755 315 E HN 0.404 nan 8.360 nan 0.000 0.453 316 I N 0.659 121.285 120.570 0.093 0.000 2.315 316 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 316 I C 2.307 178.449 176.117 0.042 0.000 1.117 316 I CA 0.420 61.783 61.300 0.106 0.000 1.404 316 I CB -0.038 38.043 38.000 0.136 0.000 1.071 316 I HN 0.241 nan 8.210 nan 0.000 0.419 317 L N 1.114 122.355 121.223 0.030 0.000 2.179 317 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 317 L C 2.448 179.313 176.870 -0.010 0.000 1.096 317 L CA 2.066 56.904 54.840 -0.004 0.000 0.779 317 L CB -0.746 41.323 42.059 0.016 0.000 0.922 317 L HN 0.260 nan 8.230 nan 0.000 0.443 318 E N -2.066 118.141 120.200 0.012 0.000 2.444 318 E HA 0.274 4.623 4.350 -0.002 0.000 0.191 318 E C 1.663 178.264 176.600 0.002 0.000 1.041 318 E CA 0.671 57.075 56.400 0.006 0.000 0.883 318 E CB -0.073 29.637 29.700 0.017 0.000 1.024 318 E HN 0.337 nan 8.360 nan 0.000 0.470 319 S N -2.322 113.380 115.700 0.003 0.000 2.631 319 S HA 0.352 4.821 4.470 -0.002 0.000 0.248 319 S C 1.766 176.356 174.600 -0.016 0.000 0.949 319 S CA 1.302 59.501 58.200 -0.003 0.000 1.470 319 S CB -0.230 62.996 63.200 0.043 0.000 1.248 319 S HN 1.565 nan 8.310 nan 0.000 0.662 320 G N 1.418 110.215 108.800 -0.006 0.000 2.200 320 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.267 320 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.267 320 G C -0.013 175.052 174.900 0.276 0.000 0.993 320 G CA 1.209 46.321 45.100 0.019 0.000 0.701 320 G HN 0.740 nan 8.290 nan 0.000 0.524 321 H N -2.278 116.847 119.070 0.092 0.000 2.855 321 H HA 0.629 5.184 4.556 -0.002 0.000 0.363 321 H C -0.955 174.425 175.328 0.087 0.000 1.185 321 H CA -1.024 55.080 56.048 0.092 0.000 1.174 321 H CB 1.996 31.796 29.762 0.062 0.000 1.857 321 H HN 0.194 nan 8.280 nan 0.000 0.565 322 L N 1.978 123.263 121.223 0.104 0.000 2.448 322 L HA 0.233 4.572 4.340 -0.002 0.000 0.257 322 L C 1.432 178.312 176.870 0.016 0.000 1.504 322 L CA 0.085 54.967 54.840 0.070 0.000 0.852 322 L CB -0.006 42.093 42.059 0.065 0.000 1.051 322 L HN 0.846 nan 8.230 nan 0.000 0.518 323 R N 1.552 122.081 120.500 0.048 0.000 2.234 323 R HA -0.291 4.048 4.340 -0.002 0.000 0.262 323 R C 1.813 178.191 176.300 0.130 0.000 1.150 323 R CA 2.632 58.775 56.100 0.071 0.000 0.981 323 R CB -1.434 28.941 30.300 0.124 0.000 0.899 323 R HN 0.669 nan 8.270 nan 0.000 0.458 324 K N 0.125 120.594 120.400 0.115 0.000 2.585 324 K HA 0.085 4.404 4.320 -0.002 0.000 0.194 324 K C 1.746 178.377 176.600 0.051 0.000 1.037 324 K CA 0.889 57.248 56.287 0.121 0.000 0.964 324 K CB -0.260 32.285 32.500 0.076 0.000 0.787 324 K HN 0.552 nan 8.250 nan 0.000 0.488 325 L N -0.051 121.165 121.223 -0.011 0.000 2.375 325 L HA -0.028 4.311 4.340 -0.002 0.000 0.215 325 L C 0.928 177.727 176.870 -0.119 0.000 1.108 325 L CA 0.424 55.216 54.840 -0.080 0.000 0.830 325 L CB 0.112 42.108 42.059 -0.105 0.000 0.959 325 L HN 0.107 nan 8.230 nan 0.000 0.457 326 D N -1.008 119.299 120.400 -0.156 0.000 2.328 326 D HA -0.005 4.634 4.640 -0.002 0.000 0.226 326 D C 1.071 177.091 176.300 -0.466 0.000 1.066 326 D CA 0.606 54.429 54.000 -0.295 0.000 0.861 326 D CB 0.312 40.901 40.800 -0.351 0.000 0.912 326 D HN 0.424 nan 8.370 nan 0.000 0.521 327 H N -0.474 118.552 119.070 -0.073 0.000 3.058 327 H HA 0.237 4.792 4.556 -0.001 0.000 0.266 327 H C 0.772 176.047 175.328 -0.088 0.000 1.135 327 H CA -0.250 55.759 56.048 -0.065 0.000 1.174 327 H CB 1.639 31.372 29.762 -0.049 0.000 1.581 327 H HN 0.073 nan 8.280 nan 0.000 0.553 328 I N 2.093 122.639 120.570 -0.039 0.000 2.683 328 I HA -0.103 4.066 4.170 -0.002 0.000 0.286 328 I C 1.126 177.189 176.117 -0.089 0.000 1.175 328 I CA 0.255 61.495 61.300 -0.100 0.000 1.429 328 I CB 0.617 38.531 38.000 -0.143 0.000 1.371 328 I HN 0.048 nan 8.210 nan 0.000 0.569 329 S N 4.681 120.320 115.700 -0.102 0.000 2.558 329 S HA -0.015 4.454 4.470 -0.002 0.000 0.293 329 S C 1.366 175.905 174.600 -0.101 0.000 1.292 329 S CA 0.401 58.545 58.200 -0.093 0.000 1.063 329 S CB 0.871 63.999 63.200 -0.119 0.000 0.831 329 S HN 0.735 nan 8.310 nan 0.000 0.499 330 E N 2.665 122.824 120.200 -0.069 0.000 2.409 330 E HA -0.073 4.276 4.350 -0.002 0.000 0.198 330 E C 2.036 178.593 176.600 -0.072 0.000 1.024 330 E CA 1.344 57.712 56.400 -0.053 0.000 0.861 330 E CB -0.826 28.867 29.700 -0.012 0.000 0.788 330 E HN 0.911 nan 8.360 nan 0.000 0.521 331 S N -0.548 115.061 115.700 -0.152 0.000 2.470 331 S HA -0.016 4.453 4.470 -0.002 0.000 0.225 331 S C 2.149 176.570 174.600 -0.298 0.000 1.006 331 S CA 0.796 58.801 58.200 -0.324 0.000 0.934 331 S CB 0.069 62.798 63.200 -0.785 0.000 0.778 331 S HN 0.334 nan 8.310 nan 0.000 0.517 332 V N 3.400 123.184 119.914 -0.216 0.000 2.278 332 V HA -0.137 3.982 4.120 -0.002 0.000 0.251 332 V C -0.277 175.729 176.094 -0.146 0.000 1.062 332 V CA 2.287 64.480 62.300 -0.178 0.000 1.038 332 V CB -1.746 29.984 31.823 -0.155 0.000 0.646 332 V HN 0.397 nan 8.190 nan 0.000 0.447 333 P HA -0.139 nan 4.420 nan 0.000 0.215 333 P C 1.960 179.176 177.300 -0.140 0.000 1.157 333 P CA 2.158 65.199 63.100 -0.098 0.000 0.868 333 P CB -0.231 31.424 31.700 -0.073 0.000 0.788 334 V N -3.259 116.534 119.914 -0.201 0.000 2.453 334 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 334 V C 2.142 177.926 176.094 -0.516 0.000 1.048 334 V CA 1.534 63.589 62.300 -0.408 0.000 1.049 334 V CB -1.802 29.819 31.823 -0.335 0.000 0.672 334 V HN 0.005 nan 8.190 nan 0.000 0.457 335 L N 0.391 121.446 121.223 -0.279 0.000 2.046 335 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 335 L C 2.871 179.729 176.870 -0.020 0.000 1.077 335 L CA 2.394 57.160 54.840 -0.122 0.000 0.747 335 L CB -0.619 41.360 42.059 -0.133 0.000 0.896 335 L HN 0.508 nan 8.230 nan 0.000 0.432 336 E N 0.619 120.792 120.200 -0.046 0.000 2.047 336 E HA -0.270 4.079 4.350 -0.002 0.000 0.191 336 E C 2.268 178.933 176.600 0.108 0.000 0.987 336 E CA 1.066 57.481 56.400 0.026 0.000 0.799 336 E CB -0.046 29.656 29.700 0.003 0.000 0.752 336 E HN 0.272 nan 8.360 nan 0.000 0.449 337 L N 0.460 121.717 121.223 0.058 0.000 2.013 337 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 337 L C 2.119 179.222 176.870 0.387 0.000 1.073 337 L CA 1.839 56.777 54.840 0.163 0.000 0.753 337 L CB -0.575 41.475 42.059 -0.014 0.000 0.890 337 L HN 0.267 nan 8.230 nan 0.000 0.432 338 F N -0.631 119.453 119.950 0.222 0.000 2.113 338 F HA -0.213 4.313 4.527 -0.001 0.000 0.297 338 F C 2.619 178.607 175.800 0.313 0.000 1.103 338 F CA 0.720 58.919 58.000 0.331 0.000 1.248 338 F CB -0.600 38.664 39.000 0.440 0.000 0.999 338 F HN 0.313 nan 8.300 nan 0.000 0.475 339 S N -0.307 115.624 115.700 0.386 0.000 2.547 339 S HA -0.113 4.356 4.470 -0.002 0.000 0.235 339 S C 1.215 175.943 174.600 0.214 0.000 0.980 339 S CA 0.665 58.996 58.200 0.218 0.000 0.941 339 S CB -0.525 62.736 63.200 0.103 0.000 0.763 339 S HN 0.269 nan 8.310 nan 0.000 0.532 340 N N 1.265 120.155 118.700 0.317 0.000 2.515 340 N HA 0.248 4.987 4.740 -0.002 0.000 0.185 340 N C -0.020 175.697 175.510 0.346 0.000 1.109 340 N CA 0.219 53.441 53.050 0.287 0.000 0.903 340 N CB -0.241 38.447 38.487 0.336 0.000 0.969 340 N HN 0.550 nan 8.380 nan 0.000 0.450 341 I N 0.579 121.422 120.570 0.455 0.000 2.396 341 I HA 0.022 4.191 4.170 -0.002 0.000 0.289 341 I C 0.237 176.580 176.117 0.378 0.000 1.056 341 I CA -0.702 60.885 61.300 0.479 0.000 1.365 341 I CB 0.448 38.738 38.000 0.483 0.000 1.407 341 I HN 0.085 nan 8.210 nan 0.000 0.509 342 W N 7.309 128.758 121.300 0.247 0.000 2.397 342 W HA 0.329 4.988 4.660 -0.001 0.000 0.327 342 W C 1.195 177.804 176.519 0.150 0.000 1.421 342 W CA 1.353 58.801 57.345 0.172 0.000 1.288 342 W CB 0.482 30.048 29.460 0.178 0.000 1.312 342 W HN 0.789 nan 8.180 nan 0.000 0.559 343 G N 3.177 111.810 108.800 -0.279 0.000 2.218 343 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.216 343 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.216 343 G C -0.227 174.611 174.900 -0.105 0.000 0.994 343 G CA -0.237 44.752 45.100 -0.184 0.000 0.637 343 G HN 1.260 nan 8.290 nan 0.000 0.505 344 A N 0.525 123.315 122.820 -0.050 0.000 2.273 344 A HA 0.867 5.186 4.320 -0.002 0.000 0.315 344 A C 0.745 178.260 177.584 -0.114 0.000 1.256 344 A CA 0.847 52.826 52.037 -0.096 0.000 0.851 344 A CB 0.990 20.007 19.000 0.028 0.000 1.172 344 A HN 1.573 nan 8.150 nan 0.000 0.508 345 G N 0.295 108.994 108.800 -0.170 0.000 2.606 345 G HA2 0.424 4.383 3.960 -0.002 0.000 0.262 345 G HA3 0.424 4.383 3.960 -0.002 0.000 0.262 345 G C 1.157 175.992 174.900 -0.109 0.000 1.394 345 G CA 0.506 45.523 45.100 -0.138 0.000 1.044 345 G HN 1.020 nan 8.290 nan 0.000 0.553 346 T N -1.476 113.021 114.554 -0.095 0.000 2.867 346 T HA -0.055 4.294 4.350 -0.002 0.000 0.268 346 T C 1.973 176.623 174.700 -0.083 0.000 1.057 346 T CA 1.275 63.333 62.100 -0.070 0.000 1.136 346 T CB -0.095 68.730 68.868 -0.073 0.000 0.874 346 T HN 0.238 nan 8.240 nan 0.000 0.466 347 K N 1.010 121.342 120.400 -0.114 0.000 2.097 347 K HA 0.012 4.331 4.320 -0.002 0.000 0.205 347 K C 2.517 179.008 176.600 -0.181 0.000 1.050 347 K CA 1.494 57.709 56.287 -0.120 0.000 0.938 347 K CB -1.034 31.396 32.500 -0.116 0.000 0.718 347 K HN 0.465 nan 8.250 nan 0.000 0.442 348 T N 1.190 115.573 114.554 -0.285 0.000 2.770 348 T HA -0.028 4.321 4.350 -0.002 0.000 0.263 348 T C 1.978 176.337 174.700 -0.568 0.000 1.039 348 T CA 1.281 63.037 62.100 -0.574 0.000 1.142 348 T CB -0.183 68.217 68.868 -0.780 0.000 0.868 348 T HN 0.285 nan 8.240 nan 0.000 0.435 349 A N 1.212 123.905 122.820 -0.211 0.000 1.940 349 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 349 A C 2.255 180.019 177.584 0.299 0.000 1.176 349 A CA 1.840 54.026 52.037 0.248 0.000 0.631 349 A CB -0.736 18.443 19.000 0.299 0.000 0.814 349 A HN 0.530 nan 8.150 nan 0.000 0.446 350 Q N -1.213 118.643 119.800 0.092 0.000 2.050 350 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 350 Q C 2.161 178.238 176.000 0.128 0.000 0.980 350 Q CA 1.824 57.683 55.803 0.093 0.000 0.840 350 Q CB -0.184 28.557 28.738 0.006 0.000 0.898 350 Q HN 0.775 nan 8.270 nan 0.000 0.424 351 M N -0.859 118.750 119.600 0.014 0.000 2.117 351 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 351 M C 1.209 177.589 176.300 0.133 0.000 1.065 351 M CA 1.433 56.735 55.300 0.003 0.000 1.114 351 M CB -0.125 32.399 32.600 -0.127 0.000 1.361 351 M HN 0.309 nan 8.290 nan 0.000 0.408 352 W N -0.225 121.140 121.300 0.108 0.000 2.388 352 W HA -0.176 4.483 4.660 -0.001 0.000 0.294 352 W C 2.282 178.872 176.519 0.118 0.000 1.212 352 W CA 0.931 58.336 57.345 0.100 0.000 1.271 352 W CB -1.489 28.015 29.460 0.074 0.000 1.126 352 W HN 0.392 nan 8.180 nan 0.000 0.535 353 Y N 1.436 121.987 120.300 0.417 0.000 2.200 353 Y HA -0.265 4.285 4.550 -0.001 0.000 0.290 353 Y C 2.786 178.726 175.900 0.066 0.000 1.137 353 Y CA 2.400 60.665 58.100 0.275 0.000 1.163 353 Y CB -0.597 37.983 38.460 0.200 0.000 0.988 353 Y HN -0.165 nan 8.280 nan 0.000 0.518 354 Q N 0.677 120.565 119.800 0.147 0.000 2.226 354 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 354 Q C 1.493 177.396 176.000 -0.161 0.000 0.975 354 Q CA 1.745 57.552 55.803 0.007 0.000 0.866 354 Q CB -0.167 28.597 28.738 0.043 0.000 0.915 354 Q HN 0.676 nan 8.270 nan 0.000 0.440 355 Q N -1.448 118.177 119.800 -0.291 0.000 2.444 355 Q HA 0.082 4.421 4.340 -0.002 0.000 0.206 355 Q C 0.756 176.313 176.000 -0.739 0.000 0.948 355 Q CA 0.473 55.920 55.803 -0.593 0.000 0.946 355 Q CB 0.346 28.504 28.738 -0.967 0.000 1.027 355 Q HN 0.594 nan 8.270 nan 0.000 0.513 356 G N 0.628 109.138 108.800 -0.485 0.000 2.176 356 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.253 356 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.253 356 G C -0.024 174.848 174.900 -0.047 0.000 0.979 356 G CA -0.418 44.506 45.100 -0.293 0.000 0.641 356 G HN 0.364 nan 8.290 nan 0.000 0.530 357 F N 0.315 120.276 119.950 0.019 0.000 2.443 357 F HA 0.564 5.090 4.527 -0.002 0.000 0.353 357 F C 1.694 177.681 175.800 0.312 0.000 1.101 357 F CA -0.864 57.198 58.000 0.105 0.000 1.226 357 F CB 0.775 39.768 39.000 -0.010 0.000 1.140 357 F HN -0.121 nan 8.300 nan 0.000 0.557 358 R N 0.554 121.327 120.500 0.455 0.000 2.612 358 R HA 0.101 4.440 4.340 -0.002 0.000 0.260 358 R C -0.146 176.275 176.300 0.203 0.000 0.943 358 R CA 0.215 56.475 56.100 0.266 0.000 1.036 358 R CB 0.739 31.099 30.300 0.099 0.000 1.520 358 R HN 0.639 nan 8.270 nan 0.000 0.563 359 S N -0.893 114.959 115.700 0.252 0.000 2.634 359 S HA 0.433 4.902 4.470 -0.002 0.000 0.296 359 S C 1.099 175.775 174.600 0.127 0.000 1.104 359 S CA -0.802 57.480 58.200 0.136 0.000 0.920 359 S CB 1.767 64.981 63.200 0.024 0.000 1.111 359 S HN -0.011 nan 8.310 nan 0.000 0.493 360 L N 0.587 121.811 121.223 0.001 0.000 2.083 360 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 360 L C 2.814 179.558 176.870 -0.209 0.000 1.083 360 L CA 1.294 56.047 54.840 -0.144 0.000 0.752 360 L CB -0.449 41.442 42.059 -0.279 0.000 0.899 360 L HN 0.765 nan 8.230 nan 0.000 0.433 361 E N 0.374 120.479 120.200 -0.159 0.000 2.110 361 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 361 E C 1.698 178.155 176.600 -0.237 0.000 0.988 361 E CA 1.215 57.511 56.400 -0.172 0.000 0.804 361 E CB -0.092 29.538 29.700 -0.117 0.000 0.745 361 E HN 0.407 nan 8.360 nan 0.000 0.458 362 D N 0.064 120.326 120.400 -0.230 0.000 2.149 362 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 362 D C 1.881 177.758 176.300 -0.704 0.000 0.990 362 D CA 0.535 54.322 54.000 -0.356 0.000 0.839 362 D CB -0.026 40.668 40.800 -0.176 0.000 0.948 362 D HN 0.200 nan 8.370 nan 0.000 0.460 363 I N 0.395 120.554 120.570 -0.685 0.000 2.193 363 I HA -0.134 4.036 4.170 -0.002 0.000 0.240 363 I C 2.448 178.164 176.117 -0.667 0.000 1.084 363 I CA 0.777 61.513 61.300 -0.940 0.000 1.365 363 I CB -0.945 36.469 38.000 -0.978 0.000 1.064 363 I HN 0.020 nan 8.210 nan 0.000 0.410 364 R N 1.103 121.333 120.500 -0.449 0.000 2.105 364 R HA -0.170 4.169 4.340 -0.002 0.000 0.239 364 R C 2.356 178.483 176.300 -0.289 0.000 1.135 364 R CA 2.134 58.044 56.100 -0.316 0.000 0.967 364 R CB 0.064 30.224 30.300 -0.234 0.000 0.861 364 R HN 0.514 nan 8.270 nan 0.000 0.442 365 S N -1.443 114.067 115.700 -0.316 0.000 2.470 365 S HA 0.024 4.493 4.470 -0.002 0.000 0.222 365 S C 1.507 175.937 174.600 -0.283 0.000 1.024 365 S CA 0.086 58.133 58.200 -0.255 0.000 0.931 365 S CB 0.431 63.506 63.200 -0.208 0.000 0.791 365 S HN 0.429 nan 8.310 nan 0.000 0.513 366 Q N 0.419 119.947 119.800 -0.453 0.000 2.459 366 Q HA 0.500 4.839 4.340 -0.002 0.000 0.260 366 Q C 0.654 176.382 176.000 -0.454 0.000 0.828 366 Q CA 0.267 55.809 55.803 -0.435 0.000 0.987 366 Q CB 0.369 28.806 28.738 -0.501 0.000 1.216 366 Q HN 0.529 nan 8.270 nan 0.000 0.558 367 A N 1.500 123.833 122.820 -0.812 0.000 2.483 367 A HA 0.215 4.534 4.320 -0.002 0.000 0.238 367 A C 0.159 177.658 177.584 -0.140 0.000 1.070 367 A CA 0.085 51.812 52.037 -0.518 0.000 0.770 367 A CB 0.481 18.772 19.000 -1.181 0.000 1.008 367 A HN 0.137 nan 8.150 nan 0.000 0.497 368 S N 1.363 117.155 115.700 0.153 0.000 2.499 368 S HA 0.520 4.989 4.470 -0.002 0.000 0.275 368 S C -0.433 174.319 174.600 0.254 0.000 1.257 368 S CA -0.419 57.883 58.200 0.171 0.000 1.050 368 S CB -0.610 62.713 63.200 0.204 0.000 0.937 368 S HN 0.484 nan 8.310 nan 0.000 0.490 369 L N 4.612 125.926 121.223 0.151 0.000 2.365 369 L HA 0.479 4.818 4.340 -0.002 0.000 0.273 369 L C 0.799 177.754 176.870 0.142 0.000 1.000 369 L CA -0.997 53.958 54.840 0.192 0.000 0.819 369 L CB 2.236 44.355 42.059 0.100 0.000 1.284 369 L HN 0.723 nan 8.230 nan 0.000 0.418 370 T N -2.332 112.316 114.554 0.158 0.000 2.788 370 T HA 0.097 4.446 4.350 -0.002 0.000 0.287 370 T C 1.155 175.925 174.700 0.116 0.000 1.007 370 T CA -0.334 61.836 62.100 0.117 0.000 1.005 370 T CB 1.053 69.987 68.868 0.109 0.000 1.012 370 T HN 0.620 nan 8.240 nan 0.000 0.530 371 T N 0.959 115.573 114.554 0.099 0.000 2.720 371 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 371 T C 2.142 176.916 174.700 0.123 0.000 1.037 371 T CA 1.797 63.952 62.100 0.091 0.000 1.144 371 T CB -0.352 68.562 68.868 0.077 0.000 0.864 371 T HN 0.667 nan 8.240 nan 0.000 0.444 372 Q N 0.757 120.661 119.800 0.173 0.000 2.046 372 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 372 Q C 2.604 178.789 176.000 0.308 0.000 0.975 372 Q CA 1.224 57.185 55.803 0.263 0.000 0.836 372 Q CB -0.241 28.750 28.738 0.422 0.000 0.896 372 Q HN 0.622 nan 8.270 nan 0.000 0.428 373 Q N 0.374 120.338 119.800 0.273 0.000 2.135 373 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 373 Q C 2.154 178.283 176.000 0.214 0.000 0.981 373 Q CA 1.321 57.297 55.803 0.289 0.000 0.856 373 Q CB -0.269 28.650 28.738 0.302 0.000 0.902 373 Q HN 0.385 nan 8.270 nan 0.000 0.425 374 A N 1.012 123.916 122.820 0.139 0.000 1.902 374 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 374 A C 2.055 179.655 177.584 0.027 0.000 1.181 374 A CA 1.247 53.315 52.037 0.051 0.000 0.623 374 A CB -0.645 18.370 19.000 0.025 0.000 0.818 374 A HN 0.311 nan 8.150 nan 0.000 0.443 375 I N -0.413 120.203 120.570 0.078 0.000 2.179 375 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 375 I C 2.695 178.887 176.117 0.125 0.000 1.088 375 I CA 1.218 62.563 61.300 0.075 0.000 1.357 375 I CB -0.663 37.416 38.000 0.132 0.000 1.051 375 I HN 0.405 nan 8.210 nan 0.000 0.409 376 G N 0.766 109.731 108.800 0.275 0.000 2.432 376 G HA2 -0.229 3.731 3.960 -0.002 0.000 0.219 376 G HA3 -0.229 3.731 3.960 -0.002 0.000 0.219 376 G C 1.635 176.680 174.900 0.241 0.000 1.135 376 G CA 0.407 45.745 45.100 0.398 0.000 0.767 376 G HN 0.233 nan 8.290 nan 0.000 0.550 377 L N 1.402 122.716 121.223 0.152 0.000 2.072 377 L HA 0.088 4.427 4.340 -0.002 0.000 0.205 377 L C 2.865 179.709 176.870 -0.043 0.000 1.079 377 L CA 2.336 57.228 54.840 0.086 0.000 0.752 377 L CB -0.447 41.609 42.059 -0.004 0.000 0.906 377 L HN 0.413 nan 8.230 nan 0.000 0.436 378 K N -2.413 117.866 120.400 -0.201 0.000 2.365 378 K HA -0.121 4.198 4.320 -0.002 0.000 0.199 378 K C 0.613 176.880 176.600 -0.555 0.000 1.045 378 K CA 1.365 57.420 56.287 -0.386 0.000 0.962 378 K CB -0.350 31.842 32.500 -0.513 0.000 0.759 378 K HN 0.427 nan 8.250 nan 0.000 0.469 379 H N -0.711 118.143 119.070 -0.360 0.000 2.512 379 H HA 0.063 4.618 4.556 -0.002 0.000 0.276 379 H C 0.476 175.485 175.328 -0.532 0.000 1.126 379 H CA -0.636 55.009 56.048 -0.672 0.000 1.060 379 H CB -0.097 28.785 29.762 -1.467 0.000 1.646 379 H HN 0.228 nan 8.280 nan 0.000 0.571 380 Y N 2.011 122.203 120.300 -0.179 0.000 2.002 380 Y HA -0.375 4.174 4.550 -0.002 0.000 0.268 380 Y C 2.708 178.634 175.900 0.044 0.000 1.177 380 Y CA 2.385 60.483 58.100 -0.004 0.000 1.111 380 Y CB -0.209 38.261 38.460 0.018 0.000 0.952 380 Y HN 0.164 nan 8.280 nan 0.000 0.491 381 S N -0.262 115.521 115.700 0.139 0.000 2.351 381 S HA -0.226 4.243 4.470 -0.002 0.000 0.220 381 S C 1.802 176.416 174.600 0.024 0.000 1.035 381 S CA 1.755 60.004 58.200 0.082 0.000 1.031 381 S CB -0.683 62.599 63.200 0.136 0.000 0.928 381 S HN 0.644 nan 8.310 nan 0.000 0.433 382 D N 0.350 120.764 120.400 0.023 0.000 2.158 382 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 382 D C 1.547 177.977 176.300 0.217 0.000 0.995 382 D CA 1.005 55.052 54.000 0.078 0.000 0.846 382 D CB -0.348 40.484 40.800 0.053 0.000 0.941 382 D HN 0.420 nan 8.370 nan 0.000 0.456 383 F N 0.160 120.109 119.950 -0.003 0.000 2.558 383 F HA 0.024 4.550 4.527 -0.002 0.000 0.298 383 F C 2.100 177.866 175.800 -0.057 0.000 1.119 383 F CA -0.074 57.912 58.000 -0.023 0.000 1.451 383 F CB -0.642 38.360 39.000 0.003 0.000 1.091 383 F HN -0.048 nan 8.300 nan 0.000 0.563 384 L N -0.010 121.252 121.223 0.065 0.000 2.341 384 L HA 0.046 4.385 4.340 -0.002 0.000 0.214 384 L C 1.131 178.018 176.870 0.028 0.000 1.115 384 L CA 0.774 55.597 54.840 -0.028 0.000 0.820 384 L CB -0.484 41.474 42.059 -0.170 0.000 0.944 384 L HN -0.024 nan 8.230 nan 0.000 0.452 385 E N 0.612 120.846 120.200 0.057 0.000 2.343 385 E HA 0.092 4.441 4.350 -0.002 0.000 0.269 385 E C -0.476 176.159 176.600 0.059 0.000 1.047 385 E CA -0.649 55.785 56.400 0.058 0.000 0.874 385 E CB 0.640 30.378 29.700 0.063 0.000 1.033 385 E HN 0.044 nan 8.360 nan 0.000 0.409 386 R N 4.775 125.305 120.500 0.051 0.000 2.204 386 R HA 0.187 4.526 4.340 -0.002 0.000 0.341 386 R C 0.241 176.571 176.300 0.049 0.000 1.035 386 R CA -0.345 55.784 56.100 0.049 0.000 0.887 386 R CB 0.363 30.690 30.300 0.046 0.000 1.114 386 R HN 0.609 nan 8.270 nan 0.000 0.473 387 M N 2.395 122.025 119.600 0.050 0.000 2.252 387 M HA 0.301 4.780 4.480 -0.002 0.000 0.333 387 M C -2.174 174.158 176.300 0.053 0.000 1.111 387 M CA -1.180 54.148 55.300 0.048 0.000 1.140 387 M CB 0.113 32.737 32.600 0.040 0.000 1.538 387 M HN 0.053 nan 8.290 nan 0.000 0.448 388 P HA 0.106 nan 4.420 nan 0.000 0.269 388 P C -0.028 177.318 177.300 0.078 0.000 1.215 388 P CA -0.226 62.907 63.100 0.056 0.000 0.780 388 P CB 0.504 32.232 31.700 0.046 0.000 0.898 389 R N 1.762 122.320 120.500 0.096 0.000 2.091 389 R HA -0.229 4.110 4.340 -0.002 0.000 0.238 389 R C 1.397 177.799 176.300 0.169 0.000 1.136 389 R CA 1.854 58.053 56.100 0.165 0.000 0.959 389 R CB -0.306 30.075 30.300 0.135 0.000 0.856 389 R HN 0.403 nan 8.270 nan 0.000 0.437 390 E N 0.514 120.779 120.200 0.108 0.000 2.097 390 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 390 E C 1.706 178.342 176.600 0.061 0.000 1.000 390 E CA 1.649 58.100 56.400 0.085 0.000 0.804 390 E CB -0.173 29.561 29.700 0.056 0.000 0.740 390 E HN 0.486 nan 8.360 nan 0.000 0.454 391 E N -0.238 119.992 120.200 0.050 0.000 2.106 391 E HA -0.147 4.203 4.350 -0.002 0.000 0.192 391 E C 1.933 178.539 176.600 0.009 0.000 0.984 391 E CA 0.849 57.268 56.400 0.031 0.000 0.806 391 E CB -0.069 29.649 29.700 0.031 0.000 0.750 391 E HN 0.255 nan 8.360 nan 0.000 0.458 392 A N 0.277 123.096 122.820 -0.001 0.000 1.902 392 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 392 A C 2.374 179.817 177.584 -0.235 0.000 1.181 392 A CA 2.031 53.999 52.037 -0.115 0.000 0.623 392 A CB -0.975 17.964 19.000 -0.102 0.000 0.818 392 A HN 0.296 nan 8.150 nan 0.000 0.443 393 T N -0.024 114.456 114.554 -0.123 0.000 2.746 393 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 393 T C 1.754 176.418 174.700 -0.060 0.000 1.039 393 T CA 1.662 63.712 62.100 -0.083 0.000 1.142 393 T CB -0.268 68.660 68.868 0.100 0.000 0.866 393 T HN 0.651 nan 8.240 nan 0.000 0.444 394 E N 0.471 120.657 120.200 -0.023 0.000 2.077 394 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 394 E C 2.205 178.793 176.600 -0.020 0.000 0.989 394 E CA 0.917 57.308 56.400 -0.014 0.000 0.800 394 E CB -0.236 29.472 29.700 0.014 0.000 0.746 394 E HN 0.489 nan 8.360 nan 0.000 0.452 395 I N 1.243 121.823 120.570 0.017 0.000 2.226 395 I HA -0.230 3.940 4.170 -0.002 0.000 0.245 395 I C 2.738 178.855 176.117 0.001 0.000 1.100 395 I CA 0.880 62.250 61.300 0.118 0.000 1.374 395 I CB -0.265 37.820 38.000 0.142 0.000 1.057 395 I HN 0.109 nan 8.210 nan 0.000 0.413 396 E N 1.069 121.217 120.200 -0.087 0.000 2.031 396 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 396 E C 2.099 178.644 176.600 -0.091 0.000 0.994 396 E CA 1.512 57.848 56.400 -0.107 0.000 0.800 396 E CB -0.110 29.478 29.700 -0.186 0.000 0.752 396 E HN 0.430 nan 8.360 nan 0.000 0.447 397 Q N -0.048 119.698 119.800 -0.089 0.000 2.135 397 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 397 Q C 2.235 178.146 176.000 -0.148 0.000 0.981 397 Q CA 1.836 57.587 55.803 -0.087 0.000 0.856 397 Q CB -0.668 28.032 28.738 -0.065 0.000 0.902 397 Q HN 0.345 nan 8.270 nan 0.000 0.425 398 T N 0.796 115.208 114.554 -0.236 0.000 2.708 398 T HA -0.091 4.259 4.350 -0.002 0.000 0.266 398 T C 2.134 176.593 174.700 -0.401 0.000 1.037 398 T CA 1.488 63.321 62.100 -0.445 0.000 1.146 398 T CB -0.265 68.029 68.868 -0.957 0.000 0.865 398 T HN 0.059 nan 8.240 nan 0.000 0.435 399 V N 1.497 121.236 119.914 -0.292 0.000 2.307 399 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 399 V C 2.642 178.679 176.094 -0.094 0.000 1.045 399 V CA 1.805 64.007 62.300 -0.162 0.000 1.024 399 V CB -0.805 30.981 31.823 -0.061 0.000 0.651 399 V HN 0.470 nan 8.190 nan 0.000 0.449 400 Q N 0.953 120.709 119.800 -0.074 0.000 1.975 400 Q HA -0.294 4.045 4.340 -0.002 0.000 0.205 400 Q C 2.456 178.436 176.000 -0.034 0.000 0.990 400 Q CA 3.080 58.862 55.803 -0.035 0.000 0.845 400 Q CB -0.373 28.349 28.738 -0.026 0.000 0.913 400 Q HN 0.596 nan 8.270 nan 0.000 0.420 401 K N 0.384 120.747 120.400 -0.063 0.000 2.052 401 K HA -0.225 4.095 4.320 -0.002 0.000 0.215 401 K C 2.133 178.705 176.600 -0.046 0.000 1.053 401 K CA 2.203 58.452 56.287 -0.062 0.000 0.934 401 K CB -1.836 30.609 32.500 -0.091 0.000 0.717 401 K HN 0.590 nan 8.250 nan 0.000 0.450 402 A N 0.684 123.470 122.820 -0.058 0.000 1.940 402 A HA 0.213 4.532 4.320 -0.002 0.000 0.219 402 A C 2.782 180.475 177.584 0.181 0.000 1.176 402 A CA 2.442 54.485 52.037 0.010 0.000 0.631 402 A CB -0.809 18.174 19.000 -0.028 0.000 0.814 402 A HN 1.062 nan 8.150 nan 0.000 0.446 403 A N -0.854 122.043 122.820 0.128 0.000 1.872 403 A HA -0.123 4.196 4.320 -0.002 0.000 0.214 403 A C 2.025 179.746 177.584 0.228 0.000 1.187 403 A CA 1.336 53.489 52.037 0.192 0.000 0.614 403 A CB -0.521 18.517 19.000 0.063 0.000 0.826 403 A HN 0.608 nan 8.150 nan 0.000 0.442 404 Q N -0.407 119.456 119.800 0.105 0.000 2.437 404 Q HA 0.018 4.357 4.340 -0.002 0.000 0.210 404 Q C 2.006 178.034 176.000 0.047 0.000 0.972 404 Q CA 0.683 56.528 55.803 0.070 0.000 0.903 404 Q CB -0.313 28.436 28.738 0.019 0.000 0.967 404 Q HN 0.688 nan 8.270 nan 0.000 0.486 405 A N -0.239 122.591 122.820 0.017 0.000 2.066 405 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 405 A C 1.305 178.728 177.584 -0.267 0.000 1.157 405 A CA 0.817 52.753 52.037 -0.167 0.000 0.670 405 A CB -0.197 18.619 19.000 -0.306 0.000 0.804 405 A HN 0.297 nan 8.150 nan 0.000 0.453 406 F N -0.970 118.970 119.950 -0.018 0.000 2.582 406 F HA 0.265 4.791 4.527 -0.001 0.000 0.290 406 F C 0.799 176.602 175.800 0.004 0.000 1.115 406 F CA 0.307 58.300 58.000 -0.010 0.000 1.445 406 F CB 0.405 39.398 39.000 -0.011 0.000 1.126 406 F HN 0.172 nan 8.300 nan 0.000 0.574 407 N N -0.543 118.280 118.700 0.203 0.000 2.578 407 N HA 0.018 4.757 4.740 -0.002 0.000 0.282 407 N C 0.299 175.878 175.510 0.115 0.000 1.119 407 N CA 0.373 53.513 53.050 0.149 0.000 0.948 407 N CB 1.543 40.141 38.487 0.184 0.000 1.546 407 N HN -0.030 nan 8.380 nan 0.000 0.525 408 S N 0.933 116.677 115.700 0.073 0.000 2.515 408 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 408 S C 1.573 176.176 174.600 0.005 0.000 0.987 408 S CA 1.014 59.233 58.200 0.032 0.000 0.936 408 S CB -0.041 63.168 63.200 0.015 0.000 0.766 408 S HN 0.568 nan 8.310 nan 0.000 0.528 409 G N 0.803 109.623 108.800 0.033 0.000 2.880 409 G HA2 0.313 4.272 3.960 -0.002 0.000 0.209 409 G HA3 0.313 4.272 3.960 -0.002 0.000 0.209 409 G C 0.356 174.966 174.900 -0.483 0.000 1.157 409 G CA -0.448 44.549 45.100 -0.172 0.000 0.779 409 G HN 0.457 nan 8.290 nan 0.000 0.539 410 L N 1.286 122.409 121.223 -0.168 0.000 2.453 410 L HA 0.250 4.589 4.340 -0.002 0.000 0.272 410 L C 0.043 176.834 176.870 -0.132 0.000 1.182 410 L CA -0.191 54.574 54.840 -0.125 0.000 0.858 410 L CB 1.096 43.186 42.059 0.052 0.000 1.120 410 L HN -0.012 nan 8.230 nan 0.000 0.474 411 L N 3.198 124.328 121.223 -0.154 0.000 2.275 411 L HA 0.378 4.717 4.340 -0.002 0.000 0.288 411 L C -0.765 176.104 176.870 -0.002 0.000 1.046 411 L CA -0.448 54.342 54.840 -0.083 0.000 0.805 411 L CB 1.467 43.450 42.059 -0.127 0.000 1.193 411 L HN 0.646 nan 8.230 nan 0.000 0.426 412 C N 3.687 123.020 119.300 0.054 0.000 2.340 412 C HA 0.677 5.136 4.460 -0.002 0.000 0.323 412 C C 0.039 175.105 174.990 0.127 0.000 1.260 412 C CA -0.799 58.268 59.018 0.082 0.000 1.464 412 C CB 1.252 29.017 27.740 0.042 0.000 2.156 412 C HN 0.502 nan 8.230 nan 0.000 0.476 413 V N 3.024 123.041 119.914 0.171 0.000 2.525 413 V HA 0.674 4.793 4.120 -0.002 0.000 0.299 413 V C 0.317 176.499 176.094 0.147 0.000 1.034 413 V CA -0.350 62.060 62.300 0.182 0.000 0.863 413 V CB 1.696 33.663 31.823 0.241 0.000 0.999 413 V HN 1.027 nan 8.190 nan 0.000 0.423 414 A N 3.840 126.743 122.820 0.137 0.000 2.404 414 A HA 0.556 4.875 4.320 -0.002 0.000 0.273 414 A C 0.371 178.090 177.584 0.226 0.000 1.144 414 A CA -0.093 52.001 52.037 0.095 0.000 0.806 414 A CB 0.046 18.963 19.000 -0.138 0.000 1.080 414 A HN 0.930 nan 8.150 nan 0.000 0.509 415 C N 1.415 120.818 119.300 0.171 0.000 2.496 415 C HA 0.921 5.381 4.460 -0.002 0.000 0.148 415 C C 1.801 176.897 174.990 0.177 0.000 2.859 415 C CA 0.513 59.640 59.018 0.182 0.000 1.950 415 C CB -0.538 27.317 27.740 0.191 0.000 2.862 415 C HN 1.790 nan 8.230 nan 0.000 0.345 416 G N 0.920 109.805 108.800 0.142 0.000 2.575 416 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.267 416 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.267 416 G C 0.983 175.933 174.900 0.084 0.000 1.264 416 G CA 1.196 46.360 45.100 0.107 0.000 0.935 416 G HN 1.575 nan 8.290 nan 0.000 0.568 417 S N -1.284 114.464 115.700 0.080 0.000 2.442 417 S HA -0.112 4.357 4.470 -0.002 0.000 0.236 417 S C 1.980 176.627 174.600 0.079 0.000 1.007 417 S CA 2.072 60.306 58.200 0.055 0.000 0.965 417 S CB -0.322 62.911 63.200 0.055 0.000 0.773 417 S HN 1.197 nan 8.310 nan 0.000 0.504 418 Y N 2.660 122.963 120.300 0.005 0.000 2.145 418 Y HA -0.009 4.540 4.550 -0.001 0.000 0.286 418 Y C 2.702 178.602 175.900 -0.000 0.000 1.145 418 Y CA 1.867 59.971 58.100 0.007 0.000 1.148 418 Y CB -0.452 38.019 38.460 0.019 0.000 0.981 418 Y HN 0.235 nan 8.280 nan 0.000 0.507 419 R N 0.365 120.906 120.500 0.069 0.000 2.189 419 R HA -0.034 4.306 4.340 -0.002 0.000 0.223 419 R C 1.803 178.042 176.300 -0.101 0.000 1.092 419 R CA 0.913 56.994 56.100 -0.033 0.000 0.989 419 R CB -0.107 30.233 30.300 0.067 0.000 0.876 419 R HN 0.266 nan 8.270 nan 0.000 0.457 420 R N -0.470 119.976 120.500 -0.089 0.000 2.319 420 R HA 0.086 4.426 4.340 -0.002 0.000 0.204 420 R C 0.513 176.733 176.300 -0.135 0.000 0.954 420 R CA 0.648 56.676 56.100 -0.120 0.000 1.066 420 R CB 0.448 30.681 30.300 -0.112 0.000 0.991 420 R HN 0.453 nan 8.270 nan 0.000 0.486 421 G N 2.129 110.827 108.800 -0.170 0.000 2.176 421 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.252 421 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.252 421 G C -0.099 174.727 174.900 -0.124 0.000 1.024 421 G CA 0.026 45.018 45.100 -0.179 0.000 0.755 421 G HN 0.090 nan 8.290 nan 0.000 0.507 422 K N -0.300 120.047 120.400 -0.088 0.000 2.168 422 K HA 0.633 4.952 4.320 -0.002 0.000 0.258 422 K C 1.541 178.128 176.600 -0.022 0.000 1.010 422 K CA 0.123 56.385 56.287 -0.042 0.000 0.929 422 K CB 0.870 33.365 32.500 -0.009 0.000 0.998 422 K HN 0.423 nan 8.250 nan 0.000 0.479 423 A N 1.043 123.860 122.820 -0.005 0.000 2.016 423 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 423 A C 0.725 178.331 177.584 0.037 0.000 1.162 423 A CA 1.317 53.360 52.037 0.010 0.000 0.662 423 A CB -0.218 18.786 19.000 0.007 0.000 0.812 423 A HN 0.754 nan 8.150 nan 0.000 0.450 424 T N -3.866 110.714 114.554 0.042 0.000 2.906 424 T HA 0.576 4.925 4.350 -0.002 0.000 0.295 424 T C -0.872 173.868 174.700 0.067 0.000 1.061 424 T CA -0.847 61.287 62.100 0.056 0.000 1.000 424 T CB 1.489 70.385 68.868 0.045 0.000 1.103 424 T HN 0.196 nan 8.240 nan 0.000 0.486 425 C N 1.378 120.723 119.300 0.075 0.000 2.482 425 C HA 0.774 5.233 4.460 -0.002 0.000 0.317 425 C C 1.783 176.804 174.990 0.051 0.000 1.197 425 C CA -0.608 58.455 59.018 0.076 0.000 1.432 425 C CB 0.956 28.761 27.740 0.108 0.000 2.062 425 C HN 1.215 nan 8.230 nan 0.000 0.471 426 G N 1.062 109.888 108.800 0.043 0.000 2.650 426 G HA2 0.301 4.260 3.960 -0.002 0.000 0.214 426 G HA3 0.301 4.260 3.960 -0.002 0.000 0.214 426 G C 0.040 174.938 174.900 -0.003 0.000 1.136 426 G CA 1.036 46.153 45.100 0.028 0.000 0.789 426 G HN 0.934 nan 8.290 nan 0.000 0.536 427 D N -2.471 117.929 120.400 -0.000 0.000 2.879 427 D HA 0.363 5.002 4.640 -0.002 0.000 0.346 427 D C -1.320 174.972 176.300 -0.012 0.000 1.390 427 D CA -0.656 53.322 54.000 -0.037 0.000 0.838 427 D CB 1.015 41.779 40.800 -0.059 0.000 1.416 427 D HN 0.027 nan 8.370 nan 0.000 0.493 428 V N -0.058 119.839 119.914 -0.030 0.000 2.686 428 V HA 0.533 4.652 4.120 -0.002 0.000 0.306 428 V C -1.454 174.636 176.094 -0.007 0.000 1.065 428 V CA -0.791 61.491 62.300 -0.031 0.000 0.894 428 V CB 1.909 33.693 31.823 -0.066 0.000 1.004 428 V HN 0.606 nan 8.190 nan 0.000 0.424 429 D N 3.659 124.068 120.400 0.014 0.000 2.454 429 D HA 0.342 4.981 4.640 -0.002 0.000 0.247 429 D C -0.554 175.749 176.300 0.006 0.000 1.129 429 D CA -0.214 53.797 54.000 0.018 0.000 0.877 429 D CB 2.407 43.246 40.800 0.065 0.000 1.082 429 D HN 0.246 nan 8.370 nan 0.000 0.537 430 V N 2.835 122.747 119.914 -0.003 0.000 2.432 430 V HA 0.152 4.271 4.120 -0.002 0.000 0.271 430 V C 0.169 176.264 176.094 0.002 0.000 1.046 430 V CA -0.609 61.697 62.300 0.009 0.000 0.945 430 V CB 1.205 33.035 31.823 0.011 0.000 0.992 430 V HN 0.347 nan 8.190 nan 0.000 0.471 431 L N 7.694 128.945 121.223 0.046 0.000 2.295 431 L HA 0.680 5.019 4.340 -0.002 0.000 0.285 431 L C -0.482 176.474 176.870 0.143 0.000 1.035 431 L CA 0.232 55.118 54.840 0.077 0.000 0.806 431 L CB 1.121 43.279 42.059 0.166 0.000 1.214 431 L HN 0.523 nan 8.230 nan 0.000 0.426 432 I N 4.127 124.764 120.570 0.112 0.000 2.647 432 I HA 0.624 4.793 4.170 -0.002 0.000 0.295 432 I C -0.157 175.979 176.117 0.030 0.000 1.078 432 I CA -0.343 61.000 61.300 0.073 0.000 1.048 432 I CB 2.290 40.333 38.000 0.071 0.000 1.239 432 I HN 0.656 nan 8.210 nan 0.000 0.421 433 T N 2.529 117.038 114.554 -0.076 0.000 2.665 433 T HA 0.396 4.745 4.350 -0.002 0.000 0.303 433 T C -2.041 172.623 174.700 -0.060 0.000 1.334 433 T CA -0.440 61.599 62.100 -0.102 0.000 1.011 433 T CB 1.584 70.259 68.868 -0.321 0.000 1.573 433 T HN 0.634 nan 8.240 nan 0.000 0.492 434 H N 0.474 119.484 119.070 -0.099 0.000 2.865 434 H HA 0.389 4.944 4.556 -0.002 0.000 0.362 434 H C -2.387 172.736 175.328 -0.342 0.000 1.114 434 H CA -1.686 54.280 56.048 -0.137 0.000 1.208 434 H CB 2.633 32.385 29.762 -0.016 0.000 1.727 434 H HN 0.291 nan 8.280 nan 0.000 0.534 435 P HA -0.131 nan 4.420 nan 0.000 0.219 435 P C 0.662 177.700 177.300 -0.436 0.000 1.146 435 P CA 1.475 63.952 63.100 -1.039 0.000 0.808 435 P CB 0.226 31.524 31.700 -0.670 0.000 0.779 436 D N -1.713 118.724 120.400 0.061 0.000 2.378 436 D HA 0.039 4.678 4.640 -0.002 0.000 0.227 436 D C 1.435 177.749 176.300 0.023 0.000 1.012 436 D CA 0.703 54.707 54.000 0.006 0.000 0.905 436 D CB -1.321 39.453 40.800 -0.042 0.000 0.895 436 D HN 0.157 nan 8.370 nan 0.000 0.532 437 G N -0.655 108.185 108.800 0.066 0.000 2.180 437 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.263 437 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.263 437 G C 1.173 176.218 174.900 0.242 0.000 0.989 437 G CA 1.150 46.345 45.100 0.158 0.000 0.692 437 G HN 0.879 nan 8.290 nan 0.000 0.526 438 R N -1.626 118.989 120.500 0.191 0.000 2.702 438 R HA 0.583 4.922 4.340 -0.002 0.000 0.223 438 R C 2.141 178.392 176.300 -0.083 0.000 0.953 438 R CA 1.462 57.614 56.100 0.086 0.000 1.068 438 R CB -0.556 29.743 30.300 -0.001 0.000 1.600 438 R HN 0.644 nan 8.270 nan 0.000 0.602 439 S N 1.395 117.015 115.700 -0.134 0.000 2.603 439 S HA -0.053 4.416 4.470 -0.002 0.000 0.229 439 S C 1.550 176.098 174.600 -0.088 0.000 0.972 439 S CA 0.650 58.704 58.200 -0.244 0.000 0.935 439 S CB -0.442 62.385 63.200 -0.622 0.000 0.769 439 S HN 0.841 nan 8.310 nan 0.000 0.536 440 H N 0.847 119.908 119.070 -0.015 0.000 2.529 440 H HA 0.193 4.748 4.556 -0.001 0.000 0.277 440 H C 0.433 175.773 175.328 0.020 0.000 0.999 440 H CA 0.048 56.121 56.048 0.041 0.000 1.256 440 H CB -0.292 29.512 29.762 0.068 0.000 1.402 440 H HN 0.232 nan 8.280 nan 0.000 0.566 441 R N 0.833 120.966 120.500 -0.612 0.000 2.449 441 R HA 0.211 4.550 4.340 -0.002 0.000 0.296 441 R C 0.905 177.101 176.300 -0.172 0.000 1.047 441 R CA 0.753 56.613 56.100 -0.401 0.000 1.018 441 R CB 0.383 30.438 30.300 -0.407 0.000 0.962 441 R HN 0.598 nan 8.270 nan 0.000 0.428 442 G N 2.608 111.351 108.800 -0.096 0.000 2.176 442 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 442 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 442 G C 0.749 175.598 174.900 -0.086 0.000 0.979 442 G CA -0.100 44.961 45.100 -0.064 0.000 0.641 442 G HN 0.524 nan 8.290 nan 0.000 0.530 443 I N -0.009 120.516 120.570 -0.075 0.000 2.400 443 I HA 0.120 4.289 4.170 -0.002 0.000 0.248 443 I C 2.342 178.372 176.117 -0.145 0.000 1.109 443 I CA 1.229 62.435 61.300 -0.156 0.000 1.425 443 I CB -1.300 36.662 38.000 -0.064 0.000 1.094 443 I HN 0.241 nan 8.210 nan 0.000 0.425 444 F N 2.317 122.185 119.950 -0.137 0.000 2.032 444 F HA -0.359 4.167 4.527 -0.002 0.000 0.297 444 F C 2.831 178.551 175.800 -0.132 0.000 1.125 444 F CA 2.491 60.429 58.000 -0.104 0.000 1.202 444 F CB -0.445 38.535 39.000 -0.033 0.000 0.958 444 F HN -0.018 nan 8.300 nan 0.000 0.491 445 S N 0.597 116.315 115.700 0.031 0.000 2.359 445 S HA -0.258 4.211 4.470 -0.002 0.000 0.224 445 S C 1.859 176.333 174.600 -0.210 0.000 1.035 445 S CA 1.758 59.907 58.200 -0.086 0.000 1.018 445 S CB -0.590 62.647 63.200 0.061 0.000 0.876 445 S HN 0.572 nan 8.310 nan 0.000 0.448 446 R N 0.892 121.241 120.500 -0.252 0.000 2.275 446 R HA 0.179 4.518 4.340 -0.002 0.000 0.199 446 R C 2.087 178.141 176.300 -0.411 0.000 0.989 446 R CA 0.437 56.363 56.100 -0.290 0.000 1.016 446 R CB -0.455 29.668 30.300 -0.294 0.000 0.918 446 R HN 0.335 nan 8.270 nan 0.000 0.473 447 L N 1.295 122.211 121.223 -0.512 0.000 2.056 447 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 447 L C 1.890 178.596 176.870 -0.273 0.000 1.078 447 L CA 1.507 56.112 54.840 -0.392 0.000 0.749 447 L CB -0.322 41.524 42.059 -0.355 0.000 0.901 447 L HN 0.204 nan 8.230 nan 0.000 0.433 448 L N -0.587 120.399 121.223 -0.396 0.000 2.093 448 L HA -0.129 4.211 4.340 -0.002 0.000 0.208 448 L C 1.992 178.734 176.870 -0.214 0.000 1.085 448 L CA 1.001 55.596 54.840 -0.408 0.000 0.755 448 L CB -0.751 40.953 42.059 -0.592 0.000 0.904 448 L HN 0.232 nan 8.230 nan 0.000 0.435 449 D N -0.992 119.318 120.400 -0.150 0.000 2.312 449 D HA -0.125 4.514 4.640 -0.002 0.000 0.211 449 D C 2.326 178.623 176.300 -0.005 0.000 0.964 449 D CA 0.927 54.892 54.000 -0.058 0.000 0.877 449 D CB 0.225 41.005 40.800 -0.033 0.000 0.924 449 D HN 0.111 nan 8.370 nan 0.000 0.515 450 S N -0.420 115.291 115.700 0.019 0.000 2.377 450 S HA 0.014 4.484 4.470 -0.002 0.000 0.223 450 S C 1.961 176.578 174.600 0.028 0.000 1.030 450 S CA 0.336 58.583 58.200 0.079 0.000 0.970 450 S CB -0.075 63.258 63.200 0.221 0.000 0.830 450 S HN 0.145 nan 8.310 nan 0.000 0.473 451 L N 0.925 122.148 121.223 -0.001 0.000 2.156 451 L HA 0.152 4.491 4.340 -0.002 0.000 0.208 451 L C 2.724 179.633 176.870 0.065 0.000 1.095 451 L CA 0.989 55.853 54.840 0.040 0.000 0.770 451 L CB -0.364 41.729 42.059 0.057 0.000 0.914 451 L HN 0.264 nan 8.230 nan 0.000 0.439 452 R N -0.277 120.227 120.500 0.007 0.000 2.323 452 R HA -0.057 4.282 4.340 -0.002 0.000 0.198 452 R C 1.859 178.175 176.300 0.027 0.000 0.988 452 R CA 0.585 56.693 56.100 0.013 0.000 1.041 452 R CB 0.228 30.520 30.300 -0.013 0.000 0.926 452 R HN 0.474 nan 8.270 nan 0.000 0.476 453 Q N -0.898 118.919 119.800 0.028 0.000 2.423 453 Q HA -0.049 4.290 4.340 -0.002 0.000 0.231 453 Q C 1.098 177.116 176.000 0.030 0.000 0.894 453 Q CA 0.311 56.130 55.803 0.025 0.000 0.938 453 Q CB 0.521 29.271 28.738 0.019 0.000 1.079 453 Q HN 0.362 nan 8.270 nan 0.000 0.552 454 E N 0.445 120.666 120.200 0.036 0.000 2.515 454 E HA -0.086 4.263 4.350 -0.002 0.000 0.201 454 E C 0.768 177.410 176.600 0.071 0.000 1.071 454 E CA 0.596 57.019 56.400 0.037 0.000 0.880 454 E CB -0.165 29.546 29.700 0.019 0.000 0.828 454 E HN 0.477 nan 8.360 nan 0.000 0.540 455 G N 0.484 109.328 108.800 0.074 0.000 2.189 455 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.267 455 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.267 455 G C 0.451 175.414 174.900 0.105 0.000 0.975 455 G CA 0.430 45.573 45.100 0.073 0.000 0.644 455 G HN 0.473 nan 8.290 nan 0.000 0.537 456 F N 0.733 120.662 119.950 -0.034 0.000 2.102 456 F HA 0.263 4.790 4.527 -0.002 0.000 0.298 456 F C 1.540 177.320 175.800 -0.034 0.000 1.105 456 F CA 1.177 59.150 58.000 -0.046 0.000 1.239 456 F CB -0.057 38.909 39.000 -0.057 0.000 0.991 456 F HN 0.144 nan 8.300 nan 0.000 0.474 457 L N 1.320 122.532 121.223 -0.018 0.000 2.278 457 L HA 0.178 4.517 4.340 -0.002 0.000 0.287 457 L C 1.394 178.257 176.870 -0.012 0.000 1.072 457 L CA 0.200 54.991 54.840 -0.081 0.000 0.819 457 L CB 1.014 43.062 42.059 -0.018 0.000 1.176 457 L HN 0.191 nan 8.230 nan 0.000 0.435 458 T N -2.062 112.490 114.554 -0.003 0.000 3.039 458 T HA 0.150 4.499 4.350 -0.002 0.000 0.250 458 T C 0.247 175.005 174.700 0.096 0.000 1.052 458 T CA 0.107 62.253 62.100 0.078 0.000 1.125 458 T CB 0.168 69.147 68.868 0.185 0.000 0.908 458 T HN 0.524 nan 8.240 nan 0.000 0.473 459 D N 0.598 121.052 120.400 0.091 0.000 2.756 459 D HA 0.574 5.213 4.640 -0.002 0.000 0.226 459 D C -1.893 174.445 176.300 0.065 0.000 1.186 459 D CA -0.638 53.413 54.000 0.086 0.000 0.845 459 D CB 1.627 42.492 40.800 0.110 0.000 1.610 459 D HN -0.014 nan 8.370 nan 0.000 0.465 460 D N 1.012 121.436 120.400 0.041 0.000 2.308 460 D HA 0.333 4.973 4.640 -0.002 0.000 0.242 460 D C 0.500 176.734 176.300 -0.110 0.000 1.059 460 D CA -0.450 53.530 54.000 -0.034 0.000 0.830 460 D CB 2.013 42.852 40.800 0.065 0.000 1.161 460 D HN 0.260 nan 8.370 nan 0.000 0.494 461 L N 0.981 122.047 121.223 -0.262 0.000 2.253 461 L HA 0.213 4.552 4.340 -0.002 0.000 0.205 461 L C 0.184 176.997 176.870 -0.094 0.000 1.078 461 L CA 0.543 55.248 54.840 -0.225 0.000 0.805 461 L CB 0.450 42.161 42.059 -0.579 0.000 0.963 461 L HN 0.143 nan 8.230 nan 0.000 0.459 462 V N -0.327 119.482 119.914 -0.174 0.000 2.614 462 V HA 0.050 4.169 4.120 -0.002 0.000 0.281 462 V C 0.772 176.800 176.094 -0.110 0.000 1.031 462 V CA -0.106 62.160 62.300 -0.058 0.000 0.899 462 V CB 1.600 33.431 31.823 0.013 0.000 1.037 462 V HN 0.250 nan 8.190 nan 0.000 0.456 463 S N 2.467 118.179 115.700 0.020 0.000 2.442 463 S HA -0.031 4.439 4.470 -0.002 0.000 0.236 463 S C 0.589 175.408 174.600 0.366 0.000 1.007 463 S CA 0.881 59.191 58.200 0.183 0.000 0.965 463 S CB 0.140 63.453 63.200 0.188 0.000 0.773 463 S HN 0.797 nan 8.310 nan 0.000 0.504 464 Q N -0.090 119.867 119.800 0.262 0.000 2.364 464 Q HA 0.296 4.635 4.340 -0.002 0.000 0.251 464 Q C -2.143 173.921 176.000 0.107 0.000 0.927 464 Q CA -0.215 55.761 55.803 0.288 0.000 0.924 464 Q CB 1.526 30.441 28.738 0.296 0.000 1.419 464 Q HN 0.449 nan 8.270 nan 0.000 0.427 465 E N 3.489 123.714 120.200 0.041 0.000 2.155 465 E HA 0.273 4.623 4.350 -0.002 0.000 0.264 465 E C -1.259 175.309 176.600 -0.053 0.000 0.886 465 E CA -0.317 56.094 56.400 0.018 0.000 0.752 465 E CB 1.301 31.037 29.700 0.060 0.000 1.133 465 E HN 0.529 nan 8.360 nan 0.000 0.414 466 E N 3.379 123.560 120.200 -0.032 0.000 2.063 466 E HA 0.173 4.522 4.350 -0.002 0.000 0.265 466 E C -0.875 175.734 176.600 0.015 0.000 0.919 466 E CA -0.541 55.834 56.400 -0.041 0.000 0.756 466 E CB 0.750 30.425 29.700 -0.042 0.000 1.120 466 E HN 0.223 nan 8.360 nan 0.000 0.414 467 N N 3.214 121.946 118.700 0.054 0.000 2.558 467 N HA 0.276 5.016 4.740 -0.002 0.000 0.242 467 N C 0.401 176.016 175.510 0.175 0.000 0.979 467 N CA 0.628 53.753 53.050 0.126 0.000 0.931 467 N CB 0.849 39.432 38.487 0.160 0.000 1.122 467 N HN 0.627 nan 8.380 nan 0.000 0.508 468 G N 3.297 112.120 108.800 0.038 0.000 2.596 468 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.304 468 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.304 468 G C 0.311 175.215 174.900 0.006 0.000 1.189 468 G CA 0.358 45.416 45.100 -0.071 0.000 0.986 468 G HN 0.597 nan 8.290 nan 0.000 0.548 469 Q N 0.928 120.754 119.800 0.043 0.000 2.220 469 Q HA 0.223 4.563 4.340 -0.002 0.000 0.205 469 Q C 0.683 176.753 176.000 0.116 0.000 0.865 469 Q CA 0.056 55.907 55.803 0.080 0.000 0.960 469 Q CB 0.503 29.299 28.738 0.096 0.000 1.097 469 Q HN 0.604 nan 8.270 nan 0.000 0.493 470 Q N 0.737 120.619 119.800 0.137 0.000 2.245 470 Q HA 0.329 4.668 4.340 -0.002 0.000 0.256 470 Q C -0.748 175.237 176.000 -0.025 0.000 0.942 470 Q CA -0.173 55.689 55.803 0.098 0.000 0.896 470 Q CB 1.582 30.410 28.738 0.151 0.000 1.272 470 Q HN 0.093 nan 8.270 nan 0.000 0.442 471 Q N 1.737 121.453 119.800 -0.141 0.000 2.333 471 Q HA 0.407 4.746 4.340 -0.002 0.000 0.268 471 Q C -1.201 174.588 176.000 -0.351 0.000 1.007 471 Q CA -0.443 55.074 55.803 -0.476 0.000 0.810 471 Q CB 2.388 30.553 28.738 -0.954 0.000 1.264 471 Q HN 0.271 nan 8.270 nan 0.000 0.452 472 K N 2.252 122.536 120.400 -0.192 0.000 2.316 472 K HA 0.422 4.741 4.320 -0.002 0.000 0.251 472 K C -1.918 174.894 176.600 0.353 0.000 0.934 472 K CA -0.692 55.662 56.287 0.112 0.000 0.802 472 K CB 1.360 33.921 32.500 0.101 0.000 1.171 472 K HN 0.597 nan 8.250 nan 0.000 0.426 473 Y N 4.722 125.225 120.300 0.338 0.000 2.376 473 Y HA 0.448 4.997 4.550 -0.001 0.000 0.340 473 Y C -1.703 174.260 175.900 0.105 0.000 0.965 473 Y CA -0.893 57.372 58.100 0.275 0.000 1.078 473 Y CB 1.124 39.688 38.460 0.174 0.000 1.193 473 Y HN 0.400 nan 8.280 nan 0.000 0.452 474 L N 7.443 128.271 121.223 -0.658 0.000 2.316 474 L HA 0.787 5.126 4.340 -0.002 0.000 0.280 474 L C 0.091 176.402 176.870 -0.933 0.000 1.006 474 L CA -0.493 54.017 54.840 -0.551 0.000 0.836 474 L CB 1.138 43.048 42.059 -0.249 0.000 1.221 474 L HN 0.931 nan 8.230 nan 0.000 0.418 475 G N 2.451 110.852 108.800 -0.665 0.000 2.815 475 G HA2 0.703 4.662 3.960 -0.002 0.000 0.305 475 G HA3 0.703 4.662 3.960 -0.002 0.000 0.305 475 G C -1.572 173.222 174.900 -0.176 0.000 1.277 475 G CA -0.400 44.472 45.100 -0.381 0.000 0.795 475 G HN 0.164 nan 8.290 nan 0.000 0.528 476 V N -0.221 119.667 119.914 -0.044 0.000 2.656 476 V HA 0.646 4.765 4.120 -0.002 0.000 0.307 476 V C 0.021 176.048 176.094 -0.113 0.000 1.051 476 V CA -0.720 61.550 62.300 -0.051 0.000 0.893 476 V CB 0.870 32.726 31.823 0.054 0.000 0.999 476 V HN 1.379 nan 8.190 nan 0.000 0.426 477 C N 3.481 122.631 119.300 -0.250 0.000 2.898 477 C HA 0.949 5.408 4.460 -0.002 0.000 0.304 477 C C -0.723 173.949 174.990 -0.531 0.000 1.237 477 C CA -0.877 57.785 59.018 -0.593 0.000 1.529 477 C CB 1.934 28.977 27.740 -1.162 0.000 2.021 477 C HN 1.089 nan 8.230 nan 0.000 0.474 478 R N 2.601 122.739 120.500 -0.604 0.000 2.515 478 R HA 0.596 4.935 4.340 -0.002 0.000 0.291 478 R C -1.220 174.950 176.300 -0.217 0.000 1.046 478 R CA -0.632 55.207 56.100 -0.436 0.000 0.914 478 R CB 1.095 31.014 30.300 -0.635 0.000 1.191 478 R HN 0.972 nan 8.270 nan 0.000 0.435 479 L N 5.375 126.566 121.223 -0.053 0.000 2.483 479 L HA 0.213 4.552 4.340 -0.002 0.000 0.276 479 L C -1.847 175.051 176.870 0.047 0.000 1.213 479 L CA -1.572 53.339 54.840 0.120 0.000 0.843 479 L CB 0.331 42.449 42.059 0.099 0.000 1.107 479 L HN 0.441 nan 8.230 nan 0.000 0.487 480 P HA 0.266 nan 4.420 nan 0.000 0.272 480 P C -0.073 177.236 177.300 0.014 0.000 1.223 480 P CA 0.251 63.372 63.100 0.035 0.000 0.784 480 P CB 0.871 32.595 31.700 0.040 0.000 0.923 481 G N 1.705 110.508 108.800 0.005 0.000 2.612 481 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.686 481 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.686 481 G C -2.991 171.908 174.900 -0.002 0.000 1.274 481 G CA -0.959 44.142 45.100 0.002 0.000 0.849 481 G HN 0.518 nan 8.290 nan 0.000 0.595 482 P HA 0.456 nan 4.420 nan 0.000 0.274 482 P C 1.006 178.307 177.300 0.001 0.000 1.246 482 P CA 1.349 64.450 63.100 0.001 0.000 0.795 482 P CB 0.653 32.356 31.700 0.005 0.000 1.006 483 G N 0.621 109.423 108.800 0.004 0.000 2.249 483 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.273 483 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.273 483 G C -0.008 174.892 174.900 0.000 0.000 1.036 483 G CA -0.214 44.890 45.100 0.006 0.000 0.824 483 G HN 0.590 nan 8.290 nan 0.000 0.504 484 R N 0.013 120.504 120.500 -0.015 0.000 2.393 484 R HA 0.484 4.823 4.340 -0.002 0.000 0.315 484 R C 0.716 176.978 176.300 -0.064 0.000 0.952 484 R CA -0.604 55.473 56.100 -0.039 0.000 0.842 484 R CB 1.097 31.363 30.300 -0.058 0.000 1.163 484 R HN 0.454 nan 8.270 nan 0.000 0.450 485 R N 1.114 121.589 120.500 -0.041 0.000 2.596 485 R HA 0.351 4.690 4.340 -0.002 0.000 0.267 485 R C -0.323 175.923 176.300 -0.090 0.000 1.026 485 R CA -0.921 55.174 56.100 -0.009 0.000 1.087 485 R CB 0.696 31.026 30.300 0.049 0.000 1.132 485 R HN 0.471 nan 8.270 nan 0.000 0.531 486 H N 0.950 119.976 119.070 -0.073 0.000 2.610 486 H HA 0.238 4.793 4.556 -0.002 0.000 0.336 486 H C -0.145 175.208 175.328 0.041 0.000 1.087 486 H CA 0.105 56.069 56.048 -0.140 0.000 1.405 486 H CB 0.628 30.097 29.762 -0.489 0.000 1.460 486 H HN 0.037 nan 8.280 nan 0.000 0.538 487 R N 2.397 122.957 120.500 0.100 0.000 2.750 487 R HA 0.395 4.734 4.340 -0.002 0.000 0.281 487 R C -0.178 176.063 176.300 -0.099 0.000 0.972 487 R CA -1.086 55.051 56.100 0.062 0.000 0.912 487 R CB 1.598 31.882 30.300 -0.026 0.000 1.187 487 R HN 0.559 nan 8.270 nan 0.000 0.464 488 R N 1.518 121.805 120.500 -0.355 0.000 2.489 488 R HA 0.216 4.555 4.340 -0.002 0.000 0.287 488 R C -0.296 175.852 176.300 -0.252 0.000 1.053 488 R CA -0.469 55.316 56.100 -0.525 0.000 1.036 488 R CB 0.311 30.178 30.300 -0.721 0.000 0.966 488 R HN 0.305 nan 8.270 nan 0.000 0.432 489 L N 3.042 124.151 121.223 -0.190 0.000 2.410 489 L HA 0.434 4.773 4.340 -0.002 0.000 0.270 489 L C -1.351 175.532 176.870 0.021 0.000 0.983 489 L CA -0.472 54.338 54.840 -0.050 0.000 0.822 489 L CB 2.116 44.178 42.059 0.005 0.000 1.285 489 L HN 0.431 nan 8.230 nan 0.000 0.409 490 D N 5.053 125.481 120.400 0.047 0.000 2.498 490 D HA 0.630 5.269 4.640 -0.002 0.000 0.247 490 D C -0.817 175.551 176.300 0.112 0.000 1.070 490 D CA 0.269 54.321 54.000 0.087 0.000 0.842 490 D CB 2.385 43.209 40.800 0.040 0.000 1.361 490 D HN 0.454 nan 8.370 nan 0.000 0.484 491 I N 2.401 123.086 120.570 0.192 0.000 2.499 491 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 491 I C -0.954 175.260 176.117 0.161 0.000 1.048 491 I CA -0.739 60.642 61.300 0.135 0.000 1.062 491 I CB 1.667 39.727 38.000 0.100 0.000 1.238 491 I HN 0.126 nan 8.210 nan 0.000 0.426 492 I N 6.961 127.546 120.570 0.025 0.000 2.466 492 I HA 0.411 4.580 4.170 -0.002 0.000 0.289 492 I C -0.485 175.667 176.117 0.059 0.000 1.026 492 I CA -0.678 60.612 61.300 -0.016 0.000 1.078 492 I CB 1.953 39.733 38.000 -0.368 0.000 1.249 492 I HN 0.076 nan 8.210 nan 0.000 0.429 493 V N 6.596 126.585 119.914 0.126 0.000 2.398 493 V HA 0.719 4.838 4.120 -0.002 0.000 0.286 493 V C -0.169 175.997 176.094 0.119 0.000 1.026 493 V CA -0.657 61.731 62.300 0.147 0.000 0.868 493 V CB 1.768 33.724 31.823 0.222 0.000 0.982 493 V HN 0.571 nan 8.190 nan 0.000 0.443 494 V N 3.586 123.561 119.914 0.101 0.000 2.962 494 V HA 0.782 4.901 4.120 -0.002 0.000 0.313 494 V C -2.746 173.249 176.094 -0.165 0.000 1.099 494 V CA -2.571 59.767 62.300 0.063 0.000 0.971 494 V CB 2.368 34.274 31.823 0.139 0.000 1.028 494 V HN 0.650 nan 8.190 nan 0.000 0.430 495 P HA 0.079 nan 4.420 nan 0.000 0.272 495 P C -0.061 177.123 177.300 -0.193 0.000 1.223 495 P CA 0.137 62.860 63.100 -0.628 0.000 0.784 495 P CB 0.799 32.382 31.700 -0.195 0.000 0.923 496 Y N 2.562 122.699 120.300 -0.271 0.000 2.256 496 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 496 Y C 2.622 178.549 175.900 0.046 0.000 1.155 496 Y CA 2.619 60.661 58.100 -0.096 0.000 1.203 496 Y CB -0.851 37.573 38.460 -0.061 0.000 0.980 496 Y HN 0.425 nan 8.280 nan 0.000 0.530 497 S N -0.829 114.892 115.700 0.036 0.000 2.442 497 S HA -0.161 4.308 4.470 -0.002 0.000 0.236 497 S C 1.391 175.993 174.600 0.003 0.000 1.007 497 S CA 1.451 59.655 58.200 0.006 0.000 0.965 497 S CB -0.379 62.852 63.200 0.051 0.000 0.773 497 S HN 0.666 nan 8.310 nan 0.000 0.504 498 E N -0.473 119.750 120.200 0.039 0.000 2.481 498 E HA 0.220 4.569 4.350 -0.002 0.000 0.198 498 E C 0.877 177.554 176.600 0.129 0.000 1.027 498 E CA -0.358 56.092 56.400 0.082 0.000 0.900 498 E CB -0.098 29.679 29.700 0.127 0.000 0.993 498 E HN 0.475 nan 8.360 nan 0.000 0.482 499 F N 2.509 122.393 119.950 -0.110 0.000 2.091 499 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 499 F C 2.230 178.016 175.800 -0.024 0.000 1.103 499 F CA 1.654 59.601 58.000 -0.087 0.000 1.228 499 F CB -0.541 38.310 39.000 -0.248 0.000 0.984 499 F HN 0.028 nan 8.300 nan 0.000 0.477 500 A N -0.907 121.860 122.820 -0.090 0.000 1.902 500 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 500 A C 2.436 179.985 177.584 -0.058 0.000 1.181 500 A CA 1.856 53.812 52.037 -0.136 0.000 0.623 500 A CB -1.593 17.377 19.000 -0.050 0.000 0.818 500 A HN 0.537 nan 8.150 nan 0.000 0.443 501 C N -1.246 118.049 119.300 -0.009 0.000 2.457 501 C HA 0.198 4.657 4.460 -0.002 0.000 0.278 501 C C 3.291 178.301 174.990 0.034 0.000 1.309 501 C CA 0.424 59.444 59.018 0.003 0.000 1.735 501 C CB -1.247 26.488 27.740 -0.008 0.000 1.992 501 C HN 0.703 nan 8.230 nan 0.000 0.493 502 A N 0.721 123.597 122.820 0.093 0.000 1.858 502 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 502 A C 2.117 179.904 177.584 0.338 0.000 1.190 502 A CA 1.483 53.690 52.037 0.284 0.000 0.617 502 A CB -0.735 18.501 19.000 0.394 0.000 0.827 502 A HN 0.571 nan 8.150 nan 0.000 0.443 503 L N -1.172 120.111 121.223 0.099 0.000 2.042 503 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 503 L C 2.610 179.522 176.870 0.069 0.000 1.076 503 L CA 1.414 56.265 54.840 0.019 0.000 0.749 503 L CB -0.486 41.402 42.059 -0.285 0.000 0.893 503 L HN 0.483 nan 8.230 nan 0.000 0.432 504 L N -1.286 119.966 121.223 0.048 0.000 2.027 504 L HA -0.259 4.080 4.340 -0.002 0.000 0.206 504 L C 2.415 179.325 176.870 0.066 0.000 1.074 504 L CA 1.717 56.595 54.840 0.063 0.000 0.745 504 L CB -0.669 41.423 42.059 0.054 0.000 0.898 504 L HN 0.152 nan 8.230 nan 0.000 0.433 505 Y N -0.585 119.646 120.300 -0.115 0.000 2.114 505 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 505 Y C 2.045 177.762 175.900 -0.304 0.000 1.143 505 Y CA 2.009 59.943 58.100 -0.277 0.000 1.135 505 Y CB -0.456 37.685 38.460 -0.530 0.000 0.980 505 Y HN 0.206 nan 8.280 nan 0.000 0.499 506 F N -1.114 118.907 119.950 0.119 0.000 2.748 506 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 506 F C 2.142 177.938 175.800 -0.007 0.000 1.154 506 F CA 1.161 59.186 58.000 0.041 0.000 1.446 506 F CB -0.346 38.728 39.000 0.125 0.000 1.112 506 F HN -0.063 nan 8.300 nan 0.000 0.584 507 T N -0.810 113.805 114.554 0.101 0.000 3.035 507 T HA 0.245 4.594 4.350 -0.002 0.000 0.259 507 T C 1.550 176.230 174.700 -0.034 0.000 1.078 507 T CA 0.758 62.881 62.100 0.038 0.000 1.132 507 T CB -0.555 68.313 68.868 -0.001 0.000 0.900 507 T HN 0.480 nan 8.240 nan 0.000 0.480 508 G N 1.847 110.607 108.800 -0.067 0.000 2.578 508 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.275 508 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.275 508 G C 0.416 175.289 174.900 -0.045 0.000 1.271 508 G CA 0.036 45.102 45.100 -0.056 0.000 0.941 508 G HN 0.967 nan 8.290 nan 0.000 0.564 509 S N -0.163 115.554 115.700 0.027 0.000 2.626 509 S HA 0.609 5.078 4.470 -0.002 0.000 0.257 509 S C 1.985 176.608 174.600 0.039 0.000 1.288 509 S CA 0.818 59.045 58.200 0.045 0.000 0.980 509 S CB 1.046 64.311 63.200 0.108 0.000 0.975 509 S HN 2.327 nan 8.310 nan 0.000 0.577 510 A N 0.518 123.292 122.820 -0.078 0.000 1.908 510 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 510 A C 2.161 179.709 177.584 -0.060 0.000 1.181 510 A CA 1.712 53.660 52.037 -0.149 0.000 0.627 510 A CB -1.534 17.314 19.000 -0.252 0.000 0.818 510 A HN 0.943 nan 8.150 nan 0.000 0.445 511 H N -2.023 117.127 119.070 0.133 0.000 2.353 511 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 511 H C 1.955 177.379 175.328 0.160 0.000 1.090 511 H CA 1.598 57.738 56.048 0.153 0.000 1.327 511 H CB -0.712 29.191 29.762 0.234 0.000 1.383 511 H HN 0.622 nan 8.280 nan 0.000 0.508 512 F N 2.346 122.408 119.950 0.187 0.000 2.134 512 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 512 F C 2.026 177.845 175.800 0.032 0.000 1.097 512 F CA 1.008 59.074 58.000 0.109 0.000 1.264 512 F CB -0.090 38.950 39.000 0.068 0.000 1.001 512 F HN -0.020 nan 8.300 nan 0.000 0.479 513 N N 0.618 119.388 118.700 0.117 0.000 2.069 513 N HA -0.175 4.565 4.740 -0.002 0.000 0.191 513 N C 2.025 177.489 175.510 -0.078 0.000 1.031 513 N CA 1.305 54.343 53.050 -0.019 0.000 0.852 513 N CB -0.527 37.911 38.487 -0.081 0.000 1.018 513 N HN 0.332 nan 8.380 nan 0.000 0.423 514 R N 0.584 121.070 120.500 -0.024 0.000 2.083 514 R HA -0.111 4.228 4.340 -0.002 0.000 0.237 514 R C 2.399 178.660 176.300 -0.064 0.000 1.137 514 R CA 1.773 57.869 56.100 -0.007 0.000 0.951 514 R CB -0.387 29.951 30.300 0.063 0.000 0.851 514 R HN 0.398 nan 8.270 nan 0.000 0.434 515 S N 0.210 115.846 115.700 -0.106 0.000 2.382 515 S HA -0.156 4.313 4.470 -0.002 0.000 0.228 515 S C 2.053 176.520 174.600 -0.222 0.000 1.027 515 S CA 1.088 59.198 58.200 -0.150 0.000 0.991 515 S CB -0.124 62.978 63.200 -0.163 0.000 0.823 515 S HN 0.137 nan 8.310 nan 0.000 0.469 516 M N 1.578 120.973 119.600 -0.342 0.000 2.117 516 M HA 0.057 4.536 4.480 -0.002 0.000 0.262 516 M C 2.485 178.678 176.300 -0.179 0.000 1.065 516 M CA 1.369 56.472 55.300 -0.327 0.000 1.114 516 M CB -1.232 31.126 32.600 -0.402 0.000 1.361 516 M HN 0.424 nan 8.290 nan 0.000 0.408 517 R N -0.248 120.179 120.500 -0.123 0.000 2.096 517 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 517 R C 2.271 178.531 176.300 -0.067 0.000 1.127 517 R CA 1.404 57.462 56.100 -0.070 0.000 0.968 517 R CB -0.454 29.828 30.300 -0.030 0.000 0.861 517 R HN 0.381 nan 8.270 nan 0.000 0.440 518 A N 1.340 124.116 122.820 -0.074 0.000 1.902 518 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 518 A C 2.137 179.681 177.584 -0.066 0.000 1.181 518 A CA 1.003 53.002 52.037 -0.064 0.000 0.623 518 A CB -0.501 18.462 19.000 -0.063 0.000 0.818 518 A HN 0.303 nan 8.150 nan 0.000 0.443 519 L N -0.683 120.490 121.223 -0.082 0.000 2.027 519 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 519 L C 2.850 179.684 176.870 -0.061 0.000 1.074 519 L CA 1.479 56.277 54.840 -0.071 0.000 0.745 519 L CB -0.395 41.612 42.059 -0.087 0.000 0.898 519 L HN 0.386 nan 8.230 nan 0.000 0.433 520 A N -0.200 122.577 122.820 -0.071 0.000 1.948 520 A HA -0.309 4.010 4.320 -0.002 0.000 0.220 520 A C 2.366 179.925 177.584 -0.042 0.000 1.177 520 A CA 2.198 54.201 52.037 -0.056 0.000 0.636 520 A CB -0.596 18.367 19.000 -0.061 0.000 0.815 520 A HN 0.502 nan 8.150 nan 0.000 0.449 521 K N -0.460 119.914 120.400 -0.043 0.000 2.026 521 K HA -0.165 4.155 4.320 -0.002 0.000 0.208 521 K C 2.201 178.782 176.600 -0.033 0.000 1.048 521 K CA 2.022 58.287 56.287 -0.036 0.000 0.929 521 K CB -0.384 32.092 32.500 -0.040 0.000 0.713 521 K HN 0.651 nan 8.250 nan 0.000 0.439 522 T N -1.075 113.458 114.554 -0.035 0.000 2.833 522 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 522 T C 1.372 176.058 174.700 -0.023 0.000 1.054 522 T CA 1.157 63.239 62.100 -0.029 0.000 1.135 522 T CB -0.116 68.735 68.868 -0.029 0.000 0.869 522 T HN 0.174 nan 8.240 nan 0.000 0.466 523 K N 0.962 121.348 120.400 -0.023 0.000 2.577 523 K HA 0.408 4.728 4.320 -0.002 0.000 0.210 523 K C 1.264 177.855 176.600 -0.016 0.000 1.048 523 K CA 0.169 56.446 56.287 -0.017 0.000 1.188 523 K CB -0.128 32.363 32.500 -0.015 0.000 0.910 523 K HN 0.496 nan 8.250 nan 0.000 0.483 524 G N 1.520 110.309 108.800 -0.018 0.000 2.187 524 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.261 524 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.261 524 G C 0.106 174.997 174.900 -0.016 0.000 1.000 524 G CA 0.766 45.856 45.100 -0.016 0.000 0.718 524 G HN 0.273 nan 8.290 nan 0.000 0.519 525 M N -0.165 119.423 119.600 -0.020 0.000 2.821 525 M HA 0.652 5.131 4.480 -0.002 0.000 0.304 525 M C 0.373 176.659 176.300 -0.024 0.000 1.233 525 M CA -0.454 54.834 55.300 -0.020 0.000 0.851 525 M CB 2.360 34.948 32.600 -0.021 0.000 1.723 525 M HN 0.469 nan 8.290 nan 0.000 0.493 526 S N 1.004 116.691 115.700 -0.022 0.000 2.526 526 S HA 0.833 5.302 4.470 -0.002 0.000 0.293 526 S C -1.389 173.195 174.600 -0.025 0.000 1.092 526 S CA -0.859 57.328 58.200 -0.022 0.000 0.980 526 S CB 2.051 65.242 63.200 -0.014 0.000 1.048 526 S HN 0.609 nan 8.310 nan 0.000 0.483 527 L N 2.590 123.795 121.223 -0.030 0.000 2.381 527 L HA 0.847 5.187 4.340 -0.002 0.000 0.274 527 L C -0.349 176.502 176.870 -0.032 0.000 0.988 527 L CA 0.246 55.065 54.840 -0.035 0.000 0.824 527 L CB 1.819 43.846 42.059 -0.053 0.000 1.263 527 L HN 1.153 nan 8.230 nan 0.000 0.410 528 S N 2.442 118.104 115.700 -0.063 0.000 2.794 528 S HA 0.477 4.947 4.470 -0.002 0.000 0.299 528 S C 0.433 174.842 174.600 -0.318 0.000 1.179 528 S CA -0.104 57.989 58.200 -0.179 0.000 0.838 528 S CB 1.075 64.198 63.200 -0.129 0.000 1.206 528 S HN 0.671 nan 8.310 nan 0.000 0.523 529 E N 0.474 120.214 120.200 -0.768 0.000 2.409 529 E HA -0.174 4.175 4.350 -0.002 0.000 0.198 529 E C 0.839 177.200 176.600 -0.398 0.000 1.024 529 E CA 1.138 57.080 56.400 -0.763 0.000 0.861 529 E CB -0.523 28.432 29.700 -1.241 0.000 0.788 529 E HN 0.761 nan 8.360 nan 0.000 0.521 530 H N 1.009 119.985 119.070 -0.157 0.000 2.370 530 H HA 0.459 5.014 4.556 -0.002 0.000 0.304 530 H C 1.182 176.485 175.328 -0.041 0.000 1.055 530 H CA 1.176 57.186 56.048 -0.063 0.000 1.373 530 H CB 0.637 30.364 29.762 -0.059 0.000 1.423 530 H HN 0.336 nan 8.280 nan 0.000 0.533 531 A N 0.221 123.084 122.820 0.071 0.000 2.438 531 A HA 0.401 4.720 4.320 -0.002 0.000 0.301 531 A C -1.986 175.600 177.584 0.003 0.000 1.101 531 A CA -0.679 51.377 52.037 0.032 0.000 0.621 531 A CB 0.542 19.567 19.000 0.041 0.000 1.350 531 A HN 0.080 nan 8.150 nan 0.000 0.496 532 L N 1.077 122.299 121.223 -0.002 0.000 2.298 532 L HA 0.787 5.126 4.340 -0.002 0.000 0.284 532 L C -0.437 176.430 176.870 -0.006 0.000 1.013 532 L CA 0.306 55.138 54.840 -0.014 0.000 0.824 532 L CB 1.303 43.350 42.059 -0.020 0.000 1.221 532 L HN 0.684 nan 8.230 nan 0.000 0.418 533 S N 1.333 117.028 115.700 -0.008 0.000 2.634 533 S HA 0.722 5.191 4.470 -0.002 0.000 0.296 533 S C -0.328 174.267 174.600 -0.008 0.000 1.104 533 S CA -0.459 57.738 58.200 -0.005 0.000 0.920 533 S CB 1.663 64.860 63.200 -0.005 0.000 1.111 533 S HN 0.779 nan 8.310 nan 0.000 0.493 534 T N -0.244 114.307 114.554 -0.006 0.000 2.828 534 T HA 0.630 4.979 4.350 -0.002 0.000 0.290 534 T C 0.491 175.186 174.700 -0.008 0.000 1.019 534 T CA -0.590 61.506 62.100 -0.006 0.000 1.031 534 T CB 0.186 69.052 68.868 -0.004 0.000 1.001 534 T HN 0.845 nan 8.240 nan 0.000 0.531 535 A N 1.493 124.308 122.820 -0.008 0.000 2.561 535 A HA 0.408 4.727 4.320 -0.002 0.000 0.234 535 A C 0.679 178.258 177.584 -0.007 0.000 1.055 535 A CA -0.592 51.439 52.037 -0.009 0.000 0.756 535 A CB -0.477 18.517 19.000 -0.010 0.000 0.986 535 A HN 0.855 nan 8.150 nan 0.000 0.505 536 V N 2.649 122.559 119.914 -0.007 0.000 2.999 536 V HA 0.024 4.143 4.120 -0.002 0.000 0.307 536 V C 0.648 176.740 176.094 -0.003 0.000 1.084 536 V CA -0.083 62.214 62.300 -0.005 0.000 1.155 536 V CB 1.197 33.017 31.823 -0.005 0.000 0.975 536 V HN 0.575 nan 8.190 nan 0.000 0.490 537 V N 6.327 126.240 119.914 -0.002 0.000 2.370 537 V HA 0.236 4.355 4.120 -0.002 0.000 0.257 537 V C 0.588 176.684 176.094 0.004 0.000 1.064 537 V CA -0.244 62.056 62.300 0.000 0.000 0.975 537 V CB -0.443 31.380 31.823 0.000 0.000 1.067 537 V HN 0.763 nan 8.190 nan 0.000 0.485 538 R N 3.106 123.609 120.500 0.005 0.000 2.349 538 R HA 0.476 4.815 4.340 -0.002 0.000 0.299 538 R C 0.950 177.260 176.300 0.017 0.000 1.027 538 R CA 0.304 56.411 56.100 0.012 0.000 0.958 538 R CB 0.538 30.844 30.300 0.009 0.000 1.047 538 R HN 0.718 nan 8.270 nan 0.000 0.468 539 N N 0.829 119.547 118.700 0.031 0.000 2.135 539 N HA -0.062 4.677 4.740 -0.002 0.000 0.237 539 N C 1.114 176.652 175.510 0.046 0.000 1.267 539 N CA 1.097 54.171 53.050 0.041 0.000 0.953 539 N CB -0.586 37.935 38.487 0.056 0.000 1.094 539 N HN 0.597 nan 8.380 nan 0.000 0.414 540 T N -1.487 113.121 114.554 0.090 0.000 3.014 540 T HA 0.168 4.517 4.350 -0.002 0.000 0.250 540 T C 0.415 175.088 174.700 -0.046 0.000 1.060 540 T CA 0.519 62.640 62.100 0.035 0.000 1.040 540 T CB -0.013 68.881 68.868 0.043 0.000 0.971 540 T HN 0.613 nan 8.240 nan 0.000 0.497 541 H N 0.137 119.203 119.070 -0.007 0.000 2.594 541 H HA 0.461 5.017 4.556 -0.001 0.000 0.279 541 H C 1.731 177.054 175.328 -0.008 0.000 1.042 541 H CA 0.120 56.163 56.048 -0.007 0.000 1.177 541 H CB 0.261 30.019 29.762 -0.006 0.000 1.524 541 H HN 0.399 nan 8.280 nan 0.000 0.537 542 G N -0.111 108.736 108.800 0.079 0.000 2.268 542 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.240 542 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.240 542 G C 0.557 175.482 174.900 0.042 0.000 1.010 542 G CA -0.009 45.116 45.100 0.042 0.000 0.618 542 G HN 0.426 nan 8.290 nan 0.000 0.516 543 C N 2.294 121.632 119.300 0.062 0.000 2.538 543 C HA 0.504 4.963 4.460 -0.002 0.000 0.408 543 C C 1.411 176.415 174.990 0.022 0.000 1.421 543 C CA 0.476 59.514 59.018 0.035 0.000 1.642 543 C CB -0.587 27.168 27.740 0.025 0.000 2.553 543 C HN 1.062 nan 8.230 nan 0.000 0.604 544 K N 2.144 122.551 120.400 0.012 0.000 2.351 544 K HA 0.475 4.794 4.320 -0.002 0.000 0.287 544 K C 0.584 177.186 176.600 0.004 0.000 1.068 544 K CA 0.596 56.887 56.287 0.006 0.000 0.998 544 K CB -0.438 32.063 32.500 0.003 0.000 0.968 544 K HN 1.004 nan 8.250 nan 0.000 0.464 545 V N 1.881 121.798 119.914 0.005 0.000 2.426 545 V HA 0.468 4.587 4.120 -0.002 0.000 0.242 545 V C 1.183 177.277 176.094 -0.001 0.000 1.036 545 V CA 1.822 64.124 62.300 0.003 0.000 1.044 545 V CB -0.214 31.613 31.823 0.007 0.000 0.688 545 V HN 0.942 nan 8.190 nan 0.000 0.462 546 G N -0.358 108.441 108.800 -0.001 0.000 2.619 546 G HA2 0.616 4.575 3.960 -0.002 0.000 0.296 546 G HA3 0.616 4.575 3.960 -0.002 0.000 0.296 546 G C -3.308 171.588 174.900 -0.006 0.000 1.334 546 G CA -1.055 44.042 45.100 -0.005 0.000 0.934 546 G HN 0.160 nan 8.290 nan 0.000 0.476 547 P HA 0.304 nan 4.420 nan 0.000 0.274 547 P C 0.509 177.803 177.300 -0.010 0.000 1.246 547 P CA 0.029 63.122 63.100 -0.012 0.000 0.795 547 P CB 1.430 33.119 31.700 -0.020 0.000 1.006 548 G N 1.231 110.025 108.800 -0.009 0.000 2.504 548 G HA2 0.298 4.257 3.960 -0.002 0.000 0.288 548 G HA3 0.298 4.257 3.960 -0.002 0.000 0.288 548 G C -0.325 174.570 174.900 -0.007 0.000 1.182 548 G CA -0.745 44.351 45.100 -0.007 0.000 0.894 548 G HN 0.435 nan 8.290 nan 0.000 0.521 549 R N -0.580 119.918 120.500 -0.004 0.000 2.438 549 R HA 0.282 4.621 4.340 -0.002 0.000 0.287 549 R C -0.180 176.119 176.300 -0.001 0.000 1.077 549 R CA -0.408 55.690 56.100 -0.002 0.000 1.034 549 R CB 0.935 31.235 30.300 0.001 0.000 0.993 549 R HN 0.236 nan 8.270 nan 0.000 0.459 550 V N 6.107 126.021 119.914 0.001 0.000 2.555 550 V HA 0.092 4.212 4.120 -0.002 0.000 0.286 550 V C 0.382 176.481 176.094 0.009 0.000 1.044 550 V CA -0.106 62.197 62.300 0.005 0.000 1.026 550 V CB 1.004 32.831 31.823 0.007 0.000 0.981 550 V HN 0.566 nan 8.190 nan 0.000 0.480 551 L N 7.646 128.874 121.223 0.009 0.000 2.260 551 L HA 0.365 4.704 4.340 -0.002 0.000 0.289 551 L C -2.215 174.665 176.870 0.016 0.000 1.057 551 L CA -1.773 53.074 54.840 0.012 0.000 0.811 551 L CB 1.072 43.137 42.059 0.010 0.000 1.184 551 L HN 0.436 nan 8.230 nan 0.000 0.429 552 P HA -0.018 nan 4.420 nan 0.000 0.261 552 P C -0.391 176.924 177.300 0.025 0.000 1.183 552 P CA 0.243 63.357 63.100 0.024 0.000 0.761 552 P CB 0.381 32.098 31.700 0.029 0.000 0.785 553 T N 0.657 115.223 114.554 0.021 0.000 3.133 553 T HA 0.367 4.716 4.350 -0.002 0.000 0.368 553 T C -2.380 172.326 174.700 0.011 0.000 1.190 553 T CA -1.947 60.168 62.100 0.024 0.000 1.282 553 T CB 1.165 70.047 68.868 0.022 0.000 1.042 553 T HN 0.027 nan 8.240 nan 0.000 0.536 554 P HA 0.002 nan 4.420 nan 0.000 0.218 554 P C 0.838 178.134 177.300 -0.008 0.000 1.149 554 P CA 1.190 64.288 63.100 -0.002 0.000 0.817 554 P CB 0.181 31.904 31.700 0.039 0.000 0.785 555 T N -5.369 109.198 114.554 0.023 0.000 2.887 555 T HA 0.327 4.676 4.350 -0.002 0.000 0.292 555 T C 0.836 175.587 174.700 0.085 0.000 1.087 555 T CA -0.819 61.300 62.100 0.032 0.000 1.009 555 T CB 1.785 70.674 68.868 0.035 0.000 1.203 555 T HN -0.135 nan 8.240 nan 0.000 0.518 556 E N 0.377 120.657 120.200 0.133 0.000 2.085 556 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 556 E C 1.824 178.720 176.600 0.494 0.000 0.994 556 E CA 1.192 57.768 56.400 0.294 0.000 0.801 556 E CB -0.113 29.832 29.700 0.408 0.000 0.743 556 E HN 0.604 nan 8.360 nan 0.000 0.453 557 K N 0.640 121.281 120.400 0.403 0.000 2.281 557 K HA -0.164 4.156 4.320 -0.002 0.000 0.203 557 K C 1.548 178.317 176.600 0.281 0.000 1.046 557 K CA 1.099 57.603 56.287 0.362 0.000 0.938 557 K CB 0.046 32.535 32.500 -0.018 0.000 0.737 557 K HN 0.179 nan 8.250 nan 0.000 0.458 558 D N 0.066 120.582 120.400 0.194 0.000 2.137 558 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 558 D C 1.943 178.326 176.300 0.137 0.000 0.970 558 D CA 0.904 54.984 54.000 0.132 0.000 0.837 558 D CB 0.115 40.964 40.800 0.081 0.000 0.981 558 D HN -0.046 nan 8.370 nan 0.000 0.475 559 V N 1.095 121.091 119.914 0.136 0.000 2.295 559 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 559 V C 2.215 178.329 176.094 0.033 0.000 1.049 559 V CA 1.434 63.757 62.300 0.038 0.000 1.024 559 V CB -0.645 31.151 31.823 -0.046 0.000 0.648 559 V HN 0.065 nan 8.190 nan 0.000 0.447 560 F N 0.245 120.253 119.950 0.097 0.000 2.134 560 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 560 F C 2.628 178.472 175.800 0.073 0.000 1.097 560 F CA 2.190 60.247 58.000 0.094 0.000 1.264 560 F CB -0.486 38.599 39.000 0.141 0.000 1.001 560 F HN -0.017 nan 8.300 nan 0.000 0.479 561 R N 0.918 121.583 120.500 0.275 0.000 2.082 561 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 561 R C 2.146 178.508 176.300 0.103 0.000 1.136 561 R CA 1.781 57.977 56.100 0.161 0.000 0.935 561 R CB -0.726 29.650 30.300 0.126 0.000 0.842 561 R HN 0.300 nan 8.270 nan 0.000 0.430 562 L N 0.739 122.010 121.223 0.080 0.000 2.261 562 L HA -0.158 4.181 4.340 -0.002 0.000 0.216 562 L C 2.033 178.922 176.870 0.032 0.000 1.114 562 L CA 0.835 55.702 54.840 0.045 0.000 0.777 562 L CB -0.185 41.893 42.059 0.031 0.000 0.910 562 L HN 0.335 nan 8.230 nan 0.000 0.440 563 L N -0.411 120.833 121.223 0.035 0.000 2.592 563 L HA 0.152 4.491 4.340 -0.002 0.000 0.227 563 L C 1.360 178.254 176.870 0.040 0.000 1.127 563 L CA 0.279 55.127 54.840 0.012 0.000 0.884 563 L CB -0.258 41.780 42.059 -0.036 0.000 1.065 563 L HN 0.436 nan 8.230 nan 0.000 0.457 564 G N 0.855 109.694 108.800 0.065 0.000 2.198 564 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 564 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 564 G C 0.021 174.977 174.900 0.094 0.000 1.025 564 G CA 0.220 45.361 45.100 0.068 0.000 0.769 564 G HN 0.275 nan 8.290 nan 0.000 0.507 565 L N 0.538 121.853 121.223 0.153 0.000 2.322 565 L HA 0.611 4.950 4.340 -0.002 0.000 0.269 565 L C -1.794 175.216 176.870 0.233 0.000 1.012 565 L CA -2.454 52.514 54.840 0.212 0.000 0.815 565 L CB 2.223 44.475 42.059 0.322 0.000 1.295 565 L HN -0.053 nan 8.230 nan 0.000 0.438 566 P HA 0.077 nan 4.420 nan 0.000 0.287 566 P C -0.996 176.245 177.300 -0.099 0.000 1.281 566 P CA -0.357 62.782 63.100 0.064 0.000 0.781 566 P CB 0.649 32.373 31.700 0.040 0.000 0.903 567 Y N 4.246 124.340 120.300 -0.343 0.000 2.903 567 Y HA -0.048 4.501 4.550 -0.001 0.000 0.338 567 Y C 0.480 175.950 175.900 -0.717 0.000 1.265 567 Y CA 0.635 58.208 58.100 -0.877 0.000 1.532 567 Y CB 0.526 38.701 38.460 -0.476 0.000 1.293 567 Y HN 0.375 nan 8.280 nan 0.000 0.609 568 R N 4.810 124.273 120.500 -1.728 0.000 2.513 568 R HA 0.201 4.540 4.340 -0.002 0.000 0.301 568 R C -1.025 174.680 176.300 -0.993 0.000 0.968 568 R CA -0.949 54.628 56.100 -0.872 0.000 0.872 568 R CB 1.249 31.328 30.300 -0.369 0.000 1.177 568 R HN 0.773 nan 8.270 nan 0.000 0.444 569 E N 3.709 123.626 120.200 -0.471 0.000 2.437 569 E HA 0.005 4.354 4.350 -0.002 0.000 0.263 569 E C -1.751 174.677 176.600 -0.286 0.000 1.030 569 E CA -1.137 55.121 56.400 -0.237 0.000 0.934 569 E CB 0.907 30.566 29.700 -0.069 0.000 0.943 569 E HN 0.316 nan 8.360 nan 0.000 0.444 570 P HA -0.257 nan 4.420 nan 0.000 0.217 570 P C 0.475 177.638 177.300 -0.229 0.000 1.151 570 P CA 2.073 65.039 63.100 -0.223 0.000 0.849 570 P CB 0.127 31.752 31.700 -0.126 0.000 0.787 571 A N -0.394 122.319 122.820 -0.179 0.000 2.125 571 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 571 A C 1.708 179.173 177.584 -0.198 0.000 1.156 571 A CA 1.358 53.294 52.037 -0.169 0.000 0.671 571 A CB -0.687 18.235 19.000 -0.129 0.000 0.794 571 A HN 0.117 nan 8.150 nan 0.000 0.459 572 E N -0.515 119.553 120.200 -0.219 0.000 2.465 572 E HA 0.085 4.434 4.350 -0.002 0.000 0.195 572 E C 0.577 177.029 176.600 -0.247 0.000 1.028 572 E CA -0.004 56.270 56.400 -0.211 0.000 0.899 572 E CB 0.147 29.753 29.700 -0.157 0.000 1.032 572 E HN 0.594 nan 8.360 nan 0.000 0.468 573 R N 0.762 121.048 120.500 -0.356 0.000 2.480 573 R HA 0.080 4.420 4.340 -0.002 0.000 0.277 573 R C 0.535 176.689 176.300 -0.243 0.000 1.008 573 R CA -0.097 55.684 56.100 -0.530 0.000 1.090 573 R CB 0.303 30.032 30.300 -0.951 0.000 1.234 573 R HN -0.042 nan 8.270 nan 0.000 0.549 574 D N 0.163 120.407 120.400 -0.259 0.000 2.117 574 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 574 D C 0.477 176.774 176.300 -0.004 0.000 0.987 574 D CA 1.271 55.097 54.000 -0.290 0.000 0.829 574 D CB 0.258 40.632 40.800 -0.710 0.000 0.961 574 D HN 0.160 nan 8.370 nan 0.000 0.460 575 W N 0.000 121.423 121.300 0.206 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 575 W CA 0.000 57.487 57.345 0.236 0.000 1.226 575 W CB 0.000 29.527 29.460 0.112 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535