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 3mgh_1_C 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 DLVKGXXXXX ETKYLGVCRL 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 0.000 174.588 174.700 -0.187 0.000 1.109 250 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 250 T CB 0.000 68.778 68.868 -0.150 0.000 0.612 251 N N 2.973 121.591 118.700 -0.136 0.000 2.500 251 N HA 0.291 5.028 4.740 -0.004 0.000 0.236 251 N C 0.572 176.018 175.510 -0.107 0.000 1.022 251 N CA -0.297 52.715 53.050 -0.063 0.000 0.935 251 N CB 0.475 38.974 38.487 0.020 0.000 1.147 251 N HN 0.712 nan 8.380 nan 0.000 0.512 252 H N 1.505 120.630 119.070 0.091 0.000 2.553 252 H HA 0.217 4.770 4.556 -0.004 0.000 0.269 252 H C -0.017 175.397 175.328 0.143 0.000 1.011 252 H CA 0.356 56.469 56.048 0.107 0.000 1.150 252 H CB 0.221 30.033 29.762 0.083 0.000 1.339 252 H HN 0.465 nan 8.280 nan 0.000 0.604 253 N N 0.308 119.087 118.700 0.131 0.000 2.466 253 N HA 0.015 4.753 4.740 -0.004 0.000 0.272 253 N C 0.651 176.049 175.510 -0.187 0.000 1.455 253 N CA 0.077 53.077 53.050 -0.083 0.000 0.875 253 N CB 0.824 39.258 38.487 -0.087 0.000 1.372 253 N HN 0.198 nan 8.380 nan 0.000 0.492 254 L N 1.868 123.089 121.223 -0.003 0.000 2.201 254 L HA -0.083 4.254 4.340 -0.004 0.000 0.212 254 L C 2.437 179.309 176.870 0.004 0.000 1.105 254 L CA 1.822 56.667 54.840 0.008 0.000 0.775 254 L CB -0.409 41.688 42.059 0.063 0.000 0.913 254 L HN 0.333 nan 8.230 nan 0.000 0.440 255 H N -1.674 117.408 119.070 0.021 0.000 2.489 255 H HA -0.077 4.477 4.556 -0.004 0.000 0.293 255 H C 2.014 177.353 175.328 0.020 0.000 1.066 255 H CA 1.800 57.861 56.048 0.023 0.000 1.305 255 H CB -0.476 29.302 29.762 0.026 0.000 1.386 255 H HN 0.441 nan 8.280 nan 0.000 0.551 256 I N 1.501 121.836 120.570 -0.392 0.000 2.556 256 I HA -0.144 4.024 4.170 -0.004 0.000 0.251 256 I C 2.691 178.729 176.117 -0.131 0.000 1.105 256 I CA 1.146 62.304 61.300 -0.237 0.000 1.436 256 I CB -0.145 37.669 38.000 -0.311 0.000 1.139 256 I HN 0.290 nan 8.210 nan 0.000 0.438 257 T N -0.611 113.860 114.554 -0.138 0.000 2.788 257 T HA -0.216 4.132 4.350 -0.004 0.000 0.268 257 T C 1.658 176.332 174.700 -0.044 0.000 1.044 257 T CA 1.423 63.468 62.100 -0.092 0.000 1.139 257 T CB -0.631 68.173 68.868 -0.106 0.000 0.867 257 T HN 0.574 nan 8.240 nan 0.000 0.454 258 E N 1.852 122.036 120.200 -0.025 0.000 2.204 258 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 258 E C 2.003 178.609 176.600 0.009 0.000 0.990 258 E CA 0.972 57.373 56.400 0.001 0.000 0.821 258 E CB -0.280 29.431 29.700 0.018 0.000 0.750 258 E HN 0.564 nan 8.360 nan 0.000 0.477 259 K N 0.682 121.088 120.400 0.009 0.000 2.098 259 K HA 0.068 4.385 4.320 -0.004 0.000 0.203 259 K C 2.409 179.023 176.600 0.023 0.000 1.051 259 K CA 0.755 57.053 56.287 0.019 0.000 0.957 259 K CB -0.086 32.429 32.500 0.025 0.000 0.738 259 K HN 0.120 nan 8.250 nan 0.000 0.447 260 L N 1.601 122.844 121.223 0.033 0.000 2.042 260 L HA -0.210 4.127 4.340 -0.004 0.000 0.210 260 L C 2.281 179.206 176.870 0.092 0.000 1.076 260 L CA 1.447 56.350 54.840 0.106 0.000 0.749 260 L CB -0.502 41.611 42.059 0.091 0.000 0.893 260 L HN 0.268 nan 8.230 nan 0.000 0.432 261 E N -0.331 119.890 120.200 0.035 0.000 2.118 261 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 261 E C 2.274 178.870 176.600 -0.006 0.000 0.992 261 E CA 1.314 57.724 56.400 0.017 0.000 0.804 261 E CB -0.069 29.633 29.700 0.003 0.000 0.741 261 E HN 0.286 nan 8.360 nan 0.000 0.458 262 V N 1.388 121.293 119.914 -0.014 0.000 2.287 262 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 262 V C 2.330 178.369 176.094 -0.092 0.000 1.053 262 V CA 1.502 63.778 62.300 -0.041 0.000 1.027 262 V CB -0.402 31.402 31.823 -0.032 0.000 0.646 262 V HN 0.286 nan 8.190 nan 0.000 0.447 263 L N -0.180 120.980 121.223 -0.105 0.000 2.017 263 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 263 L C 2.706 179.435 176.870 -0.236 0.000 1.073 263 L CA 1.731 56.438 54.840 -0.220 0.000 0.745 263 L CB -0.696 41.255 42.059 -0.180 0.000 0.894 263 L HN 0.377 nan 8.230 nan 0.000 0.432 264 A N -0.270 122.455 122.820 -0.160 0.000 1.940 264 A HA -0.280 4.038 4.320 -0.004 0.000 0.219 264 A C 2.250 179.818 177.584 -0.028 0.000 1.176 264 A CA 2.128 54.118 52.037 -0.077 0.000 0.631 264 A CB -0.402 18.629 19.000 0.051 0.000 0.814 264 A HN 0.252 nan 8.150 nan 0.000 0.446 265 K N 0.107 120.478 120.400 -0.049 0.000 2.103 265 K HA 0.123 4.440 4.320 -0.004 0.000 0.204 265 K C 1.989 178.539 176.600 -0.084 0.000 1.052 265 K CA 1.474 57.733 56.287 -0.045 0.000 0.945 265 K CB -0.604 31.875 32.500 -0.035 0.000 0.722 265 K HN 0.300 nan 8.250 nan 0.000 0.443 266 A N -0.399 122.328 122.820 -0.155 0.000 1.902 266 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 266 A C 2.009 179.457 177.584 -0.227 0.000 1.181 266 A CA 1.541 53.440 52.037 -0.230 0.000 0.623 266 A CB -0.890 17.904 19.000 -0.342 0.000 0.818 266 A HN 0.402 nan 8.150 nan 0.000 0.443 267 Y N -0.129 120.068 120.300 -0.172 0.000 2.263 267 Y HA -0.112 4.436 4.550 -0.003 0.000 0.292 267 Y C 3.146 178.968 175.900 -0.130 0.000 1.130 267 Y CA 1.048 59.052 58.100 -0.160 0.000 1.179 267 Y CB -0.670 37.662 38.460 -0.213 0.000 0.998 267 Y HN 0.376 nan 8.280 nan 0.000 0.532 268 S N 0.019 115.744 115.700 0.041 0.000 2.354 268 S HA -0.194 4.274 4.470 -0.004 0.000 0.219 268 S C 2.346 176.916 174.600 -0.050 0.000 1.035 268 S CA 2.065 60.252 58.200 -0.021 0.000 1.037 268 S CB -1.024 62.162 63.200 -0.025 0.000 0.956 268 S HN 0.339 nan 8.310 nan 0.000 0.428 269 V N 0.347 120.227 119.914 -0.057 0.000 2.568 269 V HA -0.103 4.014 4.120 -0.004 0.000 0.253 269 V C 1.863 177.908 176.094 -0.081 0.000 1.072 269 V CA 2.098 64.357 62.300 -0.069 0.000 1.084 269 V CB -1.151 30.629 31.823 -0.072 0.000 0.676 269 V HN 0.603 nan 8.190 nan 0.000 0.469 270 Q N 0.754 120.507 119.800 -0.079 0.000 2.415 270 Q HA 0.325 4.662 4.340 -0.004 0.000 0.206 270 Q C 1.722 177.692 176.000 -0.049 0.000 0.946 270 Q CA 0.533 56.291 55.803 -0.075 0.000 0.951 270 Q CB 0.281 28.971 28.738 -0.080 0.000 1.026 270 Q HN 0.956 nan 8.270 nan 0.000 0.510 271 G N 1.566 110.330 108.800 -0.059 0.000 2.179 271 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.260 271 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.260 271 G C 0.045 174.896 174.900 -0.082 0.000 0.977 271 G CA 0.235 45.287 45.100 -0.080 0.000 0.641 271 G HN 0.396 nan 8.290 nan 0.000 0.533 272 D N 1.311 121.694 120.400 -0.029 0.000 2.608 272 D HA 0.257 4.895 4.640 -0.004 0.000 0.224 272 D C 1.918 178.163 176.300 -0.092 0.000 1.123 272 D CA 0.335 54.325 54.000 -0.017 0.000 1.030 272 D CB -0.203 40.651 40.800 0.090 0.000 1.093 272 D HN 0.699 nan 8.370 nan 0.000 0.497 273 K N 0.172 120.424 120.400 -0.247 0.000 2.097 273 K HA -0.115 4.203 4.320 -0.004 0.000 0.205 273 K C 1.682 178.089 176.600 -0.321 0.000 1.050 273 K CA 0.720 56.781 56.287 -0.377 0.000 0.938 273 K CB -0.268 31.856 32.500 -0.627 0.000 0.718 273 K HN 0.302 nan 8.250 nan 0.000 0.442 274 W N 1.686 122.969 121.300 -0.028 0.000 2.418 274 W HA 0.072 4.731 4.660 -0.001 0.000 0.292 274 W C 2.665 179.153 176.519 -0.051 0.000 1.213 274 W CA 0.301 57.625 57.345 -0.035 0.000 1.283 274 W CB -0.016 29.422 29.460 -0.038 0.000 1.119 274 W HN 0.060 nan 8.180 nan 0.000 0.542 275 R N 1.001 121.563 120.500 0.102 0.000 2.073 275 R HA -0.138 4.199 4.340 -0.004 0.000 0.234 275 R C 2.288 178.603 176.300 0.024 0.000 1.134 275 R CA 1.916 57.987 56.100 -0.049 0.000 0.952 275 R CB -0.625 29.445 30.300 -0.383 0.000 0.850 275 R HN 0.087 nan 8.270 nan 0.000 0.433 276 A N 0.991 123.800 122.820 -0.018 0.000 1.933 276 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 276 A C 2.029 179.679 177.584 0.110 0.000 1.175 276 A CA 1.287 53.353 52.037 0.049 0.000 0.628 276 A CB -0.633 18.379 19.000 0.020 0.000 0.814 276 A HN 0.417 nan 8.150 nan 0.000 0.444 277 L N 0.325 121.607 121.223 0.097 0.000 1.989 277 L HA -0.067 4.270 4.340 -0.004 0.000 0.211 277 L C 2.365 179.298 176.870 0.105 0.000 1.071 277 L CA 2.600 57.517 54.840 0.128 0.000 0.749 277 L CB -1.228 40.966 42.059 0.226 0.000 0.890 277 L HN 0.280 nan 8.230 nan 0.000 0.431 278 G N -1.728 107.137 108.800 0.108 0.000 2.469 278 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.219 278 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.219 278 G C 1.410 176.267 174.900 -0.071 0.000 1.150 278 G CA 1.217 46.321 45.100 0.007 0.000 0.763 278 G HN 0.520 nan 8.290 nan 0.000 0.561 279 Y N 1.159 121.412 120.300 -0.077 0.000 2.293 279 Y HA 0.093 4.641 4.550 -0.004 0.000 0.291 279 Y C 3.083 178.914 175.900 -0.114 0.000 1.137 279 Y CA 0.748 58.799 58.100 -0.082 0.000 1.202 279 Y CB -0.281 38.157 38.460 -0.036 0.000 0.990 279 Y HN 0.274 nan 8.280 nan 0.000 0.537 280 A N 0.252 123.088 122.820 0.026 0.000 1.873 280 A HA -0.198 4.120 4.320 -0.004 0.000 0.215 280 A C 2.216 179.646 177.584 -0.257 0.000 1.186 280 A CA 1.748 53.705 52.037 -0.133 0.000 0.616 280 A CB -0.493 18.451 19.000 -0.092 0.000 0.823 280 A HN 0.364 nan 8.150 nan 0.000 0.442 281 K N -0.252 120.044 120.400 -0.172 0.000 2.020 281 K HA -0.162 4.156 4.320 -0.004 0.000 0.212 281 K C 2.360 178.825 176.600 -0.224 0.000 1.050 281 K CA 1.330 57.509 56.287 -0.180 0.000 0.929 281 K CB -0.439 31.998 32.500 -0.105 0.000 0.714 281 K HN 0.441 nan 8.250 nan 0.000 0.443 282 A N 1.631 124.319 122.820 -0.220 0.000 1.892 282 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 282 A C 2.184 179.614 177.584 -0.256 0.000 1.188 282 A CA 1.598 53.486 52.037 -0.248 0.000 0.631 282 A CB -0.737 18.081 19.000 -0.304 0.000 0.822 282 A HN 0.222 nan 8.150 nan 0.000 0.447 283 I N -0.032 120.387 120.570 -0.251 0.000 2.226 283 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 283 I C 2.110 177.983 176.117 -0.407 0.000 1.100 283 I CA 1.326 62.465 61.300 -0.269 0.000 1.374 283 I CB -0.442 37.426 38.000 -0.221 0.000 1.057 283 I HN 0.315 nan 8.210 nan 0.000 0.413 284 N N 1.031 119.399 118.700 -0.554 0.000 2.216 284 N HA -0.078 4.660 4.740 -0.004 0.000 0.183 284 N C 1.925 177.092 175.510 -0.573 0.000 1.017 284 N CA 1.453 53.939 53.050 -0.941 0.000 0.861 284 N CB -0.411 37.421 38.487 -1.092 0.000 0.986 284 N HN 0.328 nan 8.380 nan 0.000 0.428 285 A N 1.305 123.944 122.820 -0.301 0.000 1.908 285 A HA -0.097 4.221 4.320 -0.004 0.000 0.218 285 A C 2.346 179.888 177.584 -0.069 0.000 1.181 285 A CA 1.063 53.030 52.037 -0.117 0.000 0.627 285 A CB -0.787 18.133 19.000 -0.134 0.000 0.818 285 A HN 0.229 nan 8.150 nan 0.000 0.445 286 L N -1.116 120.011 121.223 -0.159 0.000 2.093 286 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 286 L C 2.526 179.394 176.870 -0.004 0.000 1.085 286 L CA 1.532 56.309 54.840 -0.105 0.000 0.755 286 L CB -0.328 41.629 42.059 -0.170 0.000 0.904 286 L HN 0.353 nan 8.230 nan 0.000 0.435 287 K N -0.329 120.017 120.400 -0.091 0.000 2.211 287 K HA -0.091 4.227 4.320 -0.004 0.000 0.203 287 K C 2.068 178.810 176.600 0.236 0.000 1.050 287 K CA 1.550 57.843 56.287 0.009 0.000 0.945 287 K CB -0.018 32.377 32.500 -0.175 0.000 0.732 287 K HN 0.340 nan 8.250 nan 0.000 0.451 288 S N -0.201 115.679 115.700 0.300 0.000 2.535 288 S HA 0.076 4.544 4.470 -0.004 0.000 0.214 288 S C 0.410 175.224 174.600 0.357 0.000 0.980 288 S CA -0.580 57.870 58.200 0.417 0.000 0.907 288 S CB -0.197 63.351 63.200 0.581 0.000 0.790 288 S HN 0.079 nan 8.310 nan 0.000 0.510 289 F N 5.739 125.776 119.950 0.145 0.000 2.578 289 F HA 0.152 4.676 4.527 -0.004 0.000 0.376 289 F C 2.060 177.923 175.800 0.104 0.000 1.085 289 F CA -1.021 57.040 58.000 0.101 0.000 1.260 289 F CB 0.556 39.553 39.000 -0.005 0.000 1.095 289 F HN 0.305 nan 8.300 nan 0.000 0.573 290 H N 3.962 122.752 119.070 -0.466 0.000 2.543 290 H HA -0.005 4.549 4.556 -0.004 0.000 0.286 290 H C -0.284 174.735 175.328 -0.515 0.000 1.037 290 H CA 1.032 56.873 56.048 -0.346 0.000 1.250 290 H CB -0.238 29.298 29.762 -0.377 0.000 1.373 290 H HN 0.597 nan 8.280 nan 0.000 0.580 291 K N -0.264 119.617 120.400 -0.864 0.000 2.499 291 K HA 0.562 4.880 4.320 -0.004 0.000 0.277 291 K C -3.533 172.999 176.600 -0.113 0.000 1.025 291 K CA -2.347 53.561 56.287 -0.633 0.000 0.900 291 K CB 1.675 33.829 32.500 -0.577 0.000 1.494 291 K HN -0.198 nan 8.250 nan 0.000 0.442 292 P HA 0.069 nan 4.420 nan 0.000 0.271 292 P C -0.571 176.812 177.300 0.137 0.000 1.216 292 P CA -0.506 62.690 63.100 0.160 0.000 0.771 292 P CB 0.733 32.539 31.700 0.177 0.000 0.864 293 V N 3.469 123.455 119.914 0.121 0.000 2.521 293 V HA 0.074 4.191 4.120 -0.004 0.000 0.286 293 V C 1.490 177.618 176.094 0.057 0.000 1.034 293 V CA 1.069 63.394 62.300 0.042 0.000 1.045 293 V CB 0.294 32.055 31.823 -0.104 0.000 0.974 293 V HN 0.784 nan 8.190 nan 0.000 0.480 294 T N -0.700 113.886 114.554 0.053 0.000 3.043 294 T HA 0.266 4.614 4.350 -0.004 0.000 0.272 294 T C 0.377 175.107 174.700 0.050 0.000 0.990 294 T CA 0.359 62.494 62.100 0.057 0.000 0.897 294 T CB 0.265 69.165 68.868 0.054 0.000 1.111 294 T HN 0.778 nan 8.240 nan 0.000 0.529 295 S N -0.617 115.107 115.700 0.041 0.000 2.579 295 S HA 0.489 4.957 4.470 -0.004 0.000 0.272 295 S C 0.168 174.808 174.600 0.066 0.000 1.141 295 S CA -0.896 57.342 58.200 0.064 0.000 0.843 295 S CB 1.168 64.409 63.200 0.068 0.000 1.122 295 S HN 0.098 nan 8.310 nan 0.000 0.468 296 Y N 1.283 121.569 120.300 -0.024 0.000 2.165 296 Y HA -0.196 4.351 4.550 -0.004 0.000 0.286 296 Y C 2.684 178.558 175.900 -0.042 0.000 1.155 296 Y CA 2.422 60.500 58.100 -0.037 0.000 1.164 296 Y CB -0.064 38.379 38.460 -0.027 0.000 0.978 296 Y HN 0.910 nan 8.280 nan 0.000 0.513 297 Q N 0.132 120.060 119.800 0.214 0.000 2.079 297 Q HA -0.258 4.080 4.340 -0.004 0.000 0.200 297 Q C 2.305 178.316 176.000 0.019 0.000 0.974 297 Q CA 1.842 57.721 55.803 0.126 0.000 0.840 297 Q CB -0.224 28.576 28.738 0.103 0.000 0.898 297 Q HN 0.653 nan 8.270 nan 0.000 0.430 298 E N -0.363 119.841 120.200 0.007 0.000 2.051 298 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 298 E C 1.861 178.368 176.600 -0.156 0.000 0.991 298 E CA 1.046 57.429 56.400 -0.027 0.000 0.799 298 E CB -0.177 29.532 29.700 0.015 0.000 0.748 298 E HN 0.462 nan 8.360 nan 0.000 0.449 299 A N 0.588 123.284 122.820 -0.207 0.000 1.892 299 A HA -0.246 4.071 4.320 -0.004 0.000 0.218 299 A C 2.432 179.839 177.584 -0.295 0.000 1.188 299 A CA 1.671 53.523 52.037 -0.308 0.000 0.631 299 A CB -1.050 17.757 19.000 -0.322 0.000 0.822 299 A HN 0.539 nan 8.150 nan 0.000 0.447 300 C N 0.241 119.382 119.300 -0.265 0.000 2.449 300 C HA 0.017 4.474 4.460 -0.004 0.000 0.283 300 C C 3.080 177.992 174.990 -0.130 0.000 1.453 300 C CA 1.165 60.057 59.018 -0.210 0.000 1.779 300 C CB -1.462 26.187 27.740 -0.152 0.000 1.779 300 C HN 0.792 nan 8.230 nan 0.000 0.546 301 S N -0.463 115.168 115.700 -0.114 0.000 2.524 301 S HA 0.225 4.692 4.470 -0.004 0.000 0.216 301 S C 0.371 174.928 174.600 -0.071 0.000 0.987 301 S CA 0.133 58.298 58.200 -0.058 0.000 0.909 301 S CB -0.367 62.831 63.200 -0.004 0.000 0.781 301 S HN 0.576 nan 8.310 nan 0.000 0.521 302 I N 3.435 123.907 120.570 -0.164 0.000 2.396 302 I HA 0.292 4.460 4.170 -0.004 0.000 0.289 302 I C -2.575 173.466 176.117 -0.127 0.000 1.056 302 I CA -2.481 58.711 61.300 -0.180 0.000 1.365 302 I CB 0.887 38.651 38.000 -0.394 0.000 1.407 302 I HN -0.006 nan 8.210 nan 0.000 0.509 303 P HA 0.113 nan 4.420 nan 0.000 0.266 303 P C 0.749 178.000 177.300 -0.082 0.000 1.215 303 P CA 0.490 63.555 63.100 -0.058 0.000 0.763 303 P CB 0.732 32.422 31.700 -0.017 0.000 0.806 304 G N 2.942 111.680 108.800 -0.104 0.000 2.231 304 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.206 304 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.206 304 G C -0.064 174.732 174.900 -0.174 0.000 0.996 304 G CA -0.504 44.519 45.100 -0.128 0.000 0.645 304 G HN 0.472 nan 8.290 nan 0.000 0.498 305 I N 1.772 122.230 120.570 -0.186 0.000 2.382 305 I HA 0.627 4.795 4.170 -0.004 0.000 0.286 305 I C 0.843 176.834 176.117 -0.210 0.000 1.002 305 I CA -0.334 60.830 61.300 -0.228 0.000 1.135 305 I CB 1.682 39.521 38.000 -0.268 0.000 1.288 305 I HN 0.192 nan 8.210 nan 0.000 0.448 306 G N 2.909 111.584 108.800 -0.209 0.000 3.016 306 G HA2 0.509 4.467 3.960 -0.004 0.000 0.270 306 G HA3 0.509 4.467 3.960 -0.004 0.000 0.270 306 G C 0.777 175.557 174.900 -0.199 0.000 1.352 306 G CA 0.187 45.184 45.100 -0.171 0.000 1.060 306 G HN 0.547 nan 8.290 nan 0.000 0.538 307 K N -0.441 119.889 120.400 -0.117 0.000 2.034 307 K HA -0.156 4.162 4.320 -0.004 0.000 0.214 307 K C 2.369 178.927 176.600 -0.071 0.000 1.051 307 K CA 2.250 58.508 56.287 -0.048 0.000 0.931 307 K CB -0.775 31.766 32.500 0.067 0.000 0.715 307 K HN 0.521 nan 8.250 nan 0.000 0.446 308 R N -1.340 119.117 120.500 -0.072 0.000 2.115 308 R HA 0.067 4.405 4.340 -0.004 0.000 0.226 308 R C 2.461 178.696 176.300 -0.109 0.000 1.100 308 R CA 1.564 57.631 56.100 -0.055 0.000 0.980 308 R CB -0.190 30.082 30.300 -0.046 0.000 0.875 308 R HN 0.475 nan 8.270 nan 0.000 0.445 309 M N -0.383 119.101 119.600 -0.194 0.000 2.254 309 M HA 0.093 4.571 4.480 -0.004 0.000 0.265 309 M C 1.837 177.994 176.300 -0.238 0.000 1.066 309 M CA 1.490 56.641 55.300 -0.250 0.000 1.123 309 M CB 0.049 32.455 32.600 -0.325 0.000 1.388 309 M HN 0.180 nan 8.290 nan 0.000 0.425 310 A N -0.409 122.221 122.820 -0.317 0.000 1.930 310 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 310 A C 2.008 179.448 177.584 -0.240 0.000 1.175 310 A CA 1.795 53.559 52.037 -0.455 0.000 0.627 310 A CB -0.775 17.610 19.000 -1.026 0.000 0.815 310 A HN 0.621 nan 8.150 nan 0.000 0.443 311 E N -0.116 120.044 120.200 -0.066 0.000 2.085 311 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 311 E C 2.040 178.665 176.600 0.042 0.000 0.994 311 E CA 1.561 58.027 56.400 0.111 0.000 0.801 311 E CB -0.140 29.627 29.700 0.112 0.000 0.743 311 E HN 0.602 nan 8.360 nan 0.000 0.453 312 K N 0.353 120.747 120.400 -0.011 0.000 2.062 312 K HA -0.057 4.261 4.320 -0.004 0.000 0.205 312 K C 2.165 178.751 176.600 -0.024 0.000 1.051 312 K CA 0.792 57.074 56.287 -0.008 0.000 0.941 312 K CB -0.055 32.445 32.500 -0.001 0.000 0.719 312 K HN 0.082 nan 8.250 nan 0.000 0.440 313 I N 1.240 121.770 120.570 -0.066 0.000 2.208 313 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 313 I C 2.071 178.179 176.117 -0.014 0.000 1.097 313 I CA 0.994 62.252 61.300 -0.070 0.000 1.363 313 I CB -0.254 37.668 38.000 -0.130 0.000 1.051 313 I HN 0.138 nan 8.210 nan 0.000 0.413 314 I N 0.569 121.147 120.570 0.014 0.000 2.315 314 I HA -0.254 3.913 4.170 -0.004 0.000 0.248 314 I C 2.537 178.688 176.117 0.056 0.000 1.117 314 I CA 1.459 62.797 61.300 0.064 0.000 1.404 314 I CB -1.209 36.875 38.000 0.140 0.000 1.071 314 I HN 0.390 nan 8.210 nan 0.000 0.419 315 E N 1.361 121.587 120.200 0.044 0.000 2.058 315 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 315 E C 2.367 178.991 176.600 0.040 0.000 0.997 315 E CA 1.503 57.924 56.400 0.036 0.000 0.801 315 E CB -0.046 29.665 29.700 0.019 0.000 0.746 315 E HN 0.441 nan 8.360 nan 0.000 0.450 316 I N 0.837 121.428 120.570 0.035 0.000 2.179 316 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 316 I C 2.530 178.702 176.117 0.092 0.000 1.088 316 I CA 0.803 62.137 61.300 0.058 0.000 1.357 316 I CB -0.288 37.737 38.000 0.041 0.000 1.051 316 I HN 0.230 nan 8.210 nan 0.000 0.409 317 L N 0.426 121.704 121.223 0.093 0.000 2.012 317 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 317 L C 2.488 179.405 176.870 0.077 0.000 1.073 317 L CA 1.777 56.683 54.840 0.111 0.000 0.748 317 L CB -0.569 41.548 42.059 0.097 0.000 0.891 317 L HN 0.313 nan 8.230 nan 0.000 0.431 318 E N -0.900 119.338 120.200 0.063 0.000 2.216 318 E HA -0.119 4.228 4.350 -0.004 0.000 0.192 318 E C 1.955 178.585 176.600 0.051 0.000 0.988 318 E CA 1.272 57.703 56.400 0.050 0.000 0.834 318 E CB 0.163 29.890 29.700 0.045 0.000 0.772 318 E HN 0.485 nan 8.360 nan 0.000 0.479 319 S N -1.715 114.023 115.700 0.063 0.000 2.559 319 S HA 0.251 4.718 4.470 -0.004 0.000 0.226 319 S C 1.552 176.207 174.600 0.093 0.000 1.030 319 S CA 0.335 58.578 58.200 0.072 0.000 0.956 319 S CB 0.982 64.229 63.200 0.078 0.000 0.900 319 S HN 0.270 nan 8.310 nan 0.000 0.510 320 G N 0.882 109.740 108.800 0.097 0.000 2.168 320 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.263 320 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.263 320 G C -0.066 174.938 174.900 0.172 0.000 0.977 320 G CA 0.792 45.957 45.100 0.108 0.000 0.659 320 G HN 0.975 nan 8.290 nan 0.000 0.533 321 H N -1.693 117.394 119.070 0.029 0.000 3.016 321 H HA 0.717 5.270 4.556 -0.004 0.000 0.362 321 H C -1.425 173.915 175.328 0.021 0.000 1.233 321 H CA -1.113 54.946 56.048 0.019 0.000 1.124 321 H CB 1.494 31.261 29.762 0.008 0.000 1.850 321 H HN 0.421 nan 8.280 nan 0.000 0.549 322 L N 3.717 124.590 121.223 -0.584 0.000 2.343 322 L HA 0.487 4.825 4.340 -0.004 0.000 0.278 322 L C 0.784 177.237 176.870 -0.695 0.000 0.996 322 L CA -0.093 54.480 54.840 -0.446 0.000 0.831 322 L CB 1.121 43.066 42.059 -0.190 0.000 1.232 322 L HN 0.785 nan 8.230 nan 0.000 0.413 323 R N 2.067 122.335 120.500 -0.387 0.000 2.115 323 R HA -0.075 4.263 4.340 -0.004 0.000 0.230 323 R C 1.530 177.744 176.300 -0.143 0.000 1.111 323 R CA 1.205 57.155 56.100 -0.250 0.000 0.976 323 R CB 0.075 30.338 30.300 -0.061 0.000 0.870 323 R HN 0.565 nan 8.270 nan 0.000 0.445 324 K N 0.910 121.267 120.400 -0.072 0.000 2.281 324 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 324 K C 1.580 178.145 176.600 -0.058 0.000 1.046 324 K CA 0.912 57.200 56.287 0.002 0.000 0.938 324 K CB 0.018 32.532 32.500 0.024 0.000 0.737 324 K HN 0.159 nan 8.250 nan 0.000 0.458 325 L N 0.382 121.536 121.223 -0.116 0.000 2.376 325 L HA -0.127 4.210 4.340 -0.004 0.000 0.219 325 L C 1.238 178.065 176.870 -0.072 0.000 1.133 325 L CA 0.599 55.388 54.840 -0.086 0.000 0.816 325 L CB -0.092 41.936 42.059 -0.052 0.000 0.933 325 L HN 0.138 nan 8.230 nan 0.000 0.449 326 D N -1.392 118.930 120.400 -0.129 0.000 2.305 326 D HA -0.046 4.591 4.640 -0.004 0.000 0.206 326 D C 1.092 177.232 176.300 -0.266 0.000 0.974 326 D CA 0.907 54.791 54.000 -0.193 0.000 0.871 326 D CB 0.101 40.744 40.800 -0.262 0.000 0.947 326 D HN 0.436 nan 8.370 nan 0.000 0.516 327 H N -0.251 118.800 119.070 -0.031 0.000 2.524 327 H HA 0.311 4.865 4.556 -0.004 0.000 0.299 327 H C 0.205 175.486 175.328 -0.077 0.000 1.074 327 H CA -0.350 55.672 56.048 -0.043 0.000 1.115 327 H CB 0.314 30.055 29.762 -0.035 0.000 1.522 327 H HN -0.034 nan 8.280 nan 0.000 0.543 328 I N 1.760 122.317 120.570 -0.022 0.000 2.436 328 I HA -0.059 4.109 4.170 -0.004 0.000 0.289 328 I C 0.705 176.779 176.117 -0.071 0.000 1.083 328 I CA -0.220 61.027 61.300 -0.088 0.000 1.372 328 I CB 0.686 38.614 38.000 -0.119 0.000 1.408 328 I HN 0.260 nan 8.210 nan 0.000 0.516 329 S N 5.102 120.747 115.700 -0.091 0.000 2.561 329 S HA -0.094 4.374 4.470 -0.004 0.000 0.294 329 S C 1.353 175.902 174.600 -0.086 0.000 1.294 329 S CA -0.048 58.103 58.200 -0.081 0.000 1.055 329 S CB 0.448 63.581 63.200 -0.111 0.000 0.819 329 S HN 0.731 nan 8.310 nan 0.000 0.503 330 E N 2.674 122.843 120.200 -0.052 0.000 2.427 330 E HA -0.048 4.299 4.350 -0.004 0.000 0.196 330 E C 1.708 178.278 176.600 -0.051 0.000 1.028 330 E CA 0.910 57.292 56.400 -0.031 0.000 0.864 330 E CB -0.266 29.440 29.700 0.011 0.000 0.813 330 E HN 0.716 nan 8.360 nan 0.000 0.514 331 S N 0.568 116.183 115.700 -0.142 0.000 2.481 331 S HA -0.068 4.399 4.470 -0.004 0.000 0.231 331 S C 1.992 176.388 174.600 -0.340 0.000 0.996 331 S CA 0.482 58.456 58.200 -0.377 0.000 0.942 331 S CB -0.340 62.384 63.200 -0.793 0.000 0.768 331 S HN 0.143 nan 8.310 nan 0.000 0.520 332 V N 3.539 123.319 119.914 -0.223 0.000 2.231 332 V HA -0.126 3.992 4.120 -0.004 0.000 0.250 332 V C -0.493 175.512 176.094 -0.148 0.000 1.058 332 V CA 2.298 64.485 62.300 -0.187 0.000 1.022 332 V CB -1.610 30.119 31.823 -0.156 0.000 0.640 332 V HN 0.398 nan 8.190 nan 0.000 0.445 333 P HA -0.064 nan 4.420 nan 0.000 0.225 333 P C 1.490 178.740 177.300 -0.084 0.000 1.148 333 P CA 1.005 64.066 63.100 -0.065 0.000 0.779 333 P CB 0.002 31.681 31.700 -0.035 0.000 0.780 334 V N -1.419 118.410 119.914 -0.141 0.000 3.174 334 V HA -0.016 4.102 4.120 -0.004 0.000 0.254 334 V C 2.138 177.953 176.094 -0.465 0.000 1.120 334 V CA 0.886 63.020 62.300 -0.276 0.000 1.114 334 V CB -0.642 31.115 31.823 -0.110 0.000 0.756 334 V HN 0.072 nan 8.190 nan 0.000 0.467 335 L N 0.023 121.077 121.223 -0.282 0.000 2.068 335 L HA -0.076 4.261 4.340 -0.004 0.000 0.204 335 L C 2.482 179.321 176.870 -0.051 0.000 1.076 335 L CA 1.697 56.433 54.840 -0.174 0.000 0.753 335 L CB -0.496 41.455 42.059 -0.180 0.000 0.910 335 L HN 0.364 nan 8.230 nan 0.000 0.439 336 E N 0.485 120.655 120.200 -0.050 0.000 2.331 336 E HA -0.257 4.090 4.350 -0.004 0.000 0.199 336 E C 2.096 178.758 176.600 0.102 0.000 1.008 336 E CA 0.829 57.239 56.400 0.016 0.000 0.843 336 E CB 0.152 29.853 29.700 0.001 0.000 0.761 336 E HN 0.289 nan 8.360 nan 0.000 0.507 337 L N -0.285 120.992 121.223 0.090 0.000 2.084 337 L HA -0.009 4.329 4.340 -0.004 0.000 0.202 337 L C 1.826 178.979 176.870 0.473 0.000 1.074 337 L CA 1.366 56.345 54.840 0.233 0.000 0.757 337 L CB -0.531 41.583 42.059 0.093 0.000 0.918 337 L HN 0.101 nan 8.230 nan 0.000 0.444 338 F N 0.247 120.350 119.950 0.255 0.000 2.102 338 F HA -0.132 4.393 4.527 -0.004 0.000 0.298 338 F C 2.924 178.871 175.800 0.245 0.000 1.105 338 F CA 1.151 59.352 58.000 0.335 0.000 1.239 338 F CB -1.873 37.373 39.000 0.410 0.000 0.991 338 F HN 0.352 nan 8.300 nan 0.000 0.474 339 S N -0.141 115.750 115.700 0.318 0.000 2.547 339 S HA -0.118 4.350 4.470 -0.004 0.000 0.235 339 S C 1.484 176.166 174.600 0.136 0.000 0.980 339 S CA 0.807 59.090 58.200 0.140 0.000 0.941 339 S CB -0.664 62.560 63.200 0.040 0.000 0.763 339 S HN 0.264 nan 8.310 nan 0.000 0.532 340 N N 1.250 120.091 118.700 0.235 0.000 2.515 340 N HA 0.231 4.968 4.740 -0.004 0.000 0.185 340 N C -0.051 175.539 175.510 0.134 0.000 1.109 340 N CA 0.250 53.389 53.050 0.148 0.000 0.903 340 N CB -0.281 38.295 38.487 0.149 0.000 0.969 340 N HN 0.555 nan 8.380 nan 0.000 0.450 341 I N 0.667 121.425 120.570 0.314 0.000 2.379 341 I HA 0.018 4.186 4.170 -0.004 0.000 0.290 341 I C 0.239 176.527 176.117 0.284 0.000 1.063 341 I CA -0.645 60.871 61.300 0.360 0.000 1.351 341 I CB 0.262 38.520 38.000 0.431 0.000 1.410 341 I HN 0.069 nan 8.210 nan 0.000 0.505 342 W N 7.436 128.845 121.300 0.181 0.000 2.476 342 W HA 0.225 4.883 4.660 -0.004 0.000 0.338 342 W C 1.283 177.874 176.519 0.120 0.000 1.328 342 W CA 1.722 59.152 57.345 0.142 0.000 1.300 342 W CB 0.381 29.955 29.460 0.190 0.000 1.252 342 W HN 0.804 nan 8.180 nan 0.000 0.568 343 G N 2.912 111.590 108.800 -0.205 0.000 2.231 343 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.206 343 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.206 343 G C -0.269 174.564 174.900 -0.112 0.000 0.996 343 G CA -0.283 44.756 45.100 -0.101 0.000 0.645 343 G HN 1.268 nan 8.290 nan 0.000 0.498 344 A N 0.486 123.243 122.820 -0.105 0.000 2.291 344 A HA 0.874 5.192 4.320 -0.004 0.000 0.311 344 A C 0.718 178.198 177.584 -0.174 0.000 1.224 344 A CA 0.857 52.796 52.037 -0.163 0.000 0.821 344 A CB 1.009 19.924 19.000 -0.141 0.000 1.172 344 A HN 1.550 nan 8.150 nan 0.000 0.494 345 G N 0.079 108.758 108.800 -0.202 0.000 2.641 345 G HA2 0.389 4.347 3.960 -0.004 0.000 0.239 345 G HA3 0.389 4.347 3.960 -0.004 0.000 0.239 345 G C 1.073 175.884 174.900 -0.148 0.000 1.402 345 G CA 0.702 45.700 45.100 -0.170 0.000 1.046 345 G HN 0.667 nan 8.290 nan 0.000 0.565 346 T N -0.477 114.000 114.554 -0.128 0.000 2.708 346 T HA -0.101 4.246 4.350 -0.004 0.000 0.266 346 T C 2.351 176.986 174.700 -0.108 0.000 1.037 346 T CA 1.888 63.925 62.100 -0.104 0.000 1.146 346 T CB -0.317 68.491 68.868 -0.099 0.000 0.865 346 T HN 0.226 nan 8.240 nan 0.000 0.435 347 K N 0.748 121.076 120.400 -0.120 0.000 2.063 347 K HA -0.030 4.287 4.320 -0.004 0.000 0.208 347 K C 2.503 179.005 176.600 -0.165 0.000 1.048 347 K CA 1.696 57.916 56.287 -0.111 0.000 0.928 347 K CB -1.282 31.160 32.500 -0.097 0.000 0.713 347 K HN 0.395 nan 8.250 nan 0.000 0.442 348 T N 1.249 115.639 114.554 -0.272 0.000 2.777 348 T HA -0.063 4.285 4.350 -0.004 0.000 0.266 348 T C 1.863 176.179 174.700 -0.641 0.000 1.040 348 T CA 1.411 63.187 62.100 -0.540 0.000 1.141 348 T CB -0.188 68.269 68.868 -0.685 0.000 0.868 348 T HN 0.336 nan 8.240 nan 0.000 0.444 349 A N 0.843 123.472 122.820 -0.319 0.000 2.168 349 A HA -0.043 4.274 4.320 -0.004 0.000 0.215 349 A C 2.188 179.892 177.584 0.200 0.000 1.152 349 A CA 0.992 53.064 52.037 0.059 0.000 0.716 349 A CB -0.404 18.691 19.000 0.159 0.000 0.794 349 A HN 0.519 nan 8.150 nan 0.000 0.465 350 Q N -1.239 118.590 119.800 0.048 0.000 2.008 350 Q HA -0.053 4.285 4.340 -0.004 0.000 0.196 350 Q C 2.206 178.316 176.000 0.183 0.000 0.973 350 Q CA 1.281 57.146 55.803 0.104 0.000 0.826 350 Q CB -0.284 28.468 28.738 0.022 0.000 0.894 350 Q HN 0.766 nan 8.270 nan 0.000 0.439 351 M N -0.144 119.507 119.600 0.085 0.000 2.143 351 M HA -0.235 4.242 4.480 -0.004 0.000 0.258 351 M C 1.152 177.667 176.300 0.358 0.000 1.071 351 M CA 1.678 57.063 55.300 0.142 0.000 1.088 351 M CB -0.083 32.546 32.600 0.047 0.000 1.360 351 M HN 0.279 nan 8.290 nan 0.000 0.404 352 W N -0.374 121.094 121.300 0.281 0.000 2.407 352 W HA -0.123 4.535 4.660 -0.003 0.000 0.305 352 W C 2.296 179.085 176.519 0.450 0.000 1.196 352 W CA 0.886 58.480 57.345 0.415 0.000 1.311 352 W CB -1.745 27.903 29.460 0.313 0.000 1.135 352 W HN 0.332 nan 8.180 nan 0.000 0.514 353 Y N 1.675 122.351 120.300 0.627 0.000 2.151 353 Y HA -0.341 4.207 4.550 -0.004 0.000 0.284 353 Y C 2.539 178.544 175.900 0.175 0.000 1.166 353 Y CA 2.679 61.008 58.100 0.381 0.000 1.163 353 Y CB -0.401 38.186 38.460 0.211 0.000 0.974 353 Y HN 0.048 nan 8.280 nan 0.000 0.511 354 Q N -0.208 119.774 119.800 0.303 0.000 1.891 354 Q HA -0.323 4.015 4.340 -0.004 0.000 0.214 354 Q C 2.170 178.167 176.000 -0.006 0.000 0.995 354 Q CA 1.939 57.826 55.803 0.139 0.000 0.866 354 Q CB -0.623 28.197 28.738 0.137 0.000 0.931 354 Q HN 0.524 nan 8.270 nan 0.000 0.422 355 Q N -0.512 119.293 119.800 0.008 0.000 2.318 355 Q HA -0.236 4.102 4.340 -0.004 0.000 0.216 355 Q C 0.362 176.075 176.000 -0.477 0.000 1.004 355 Q CA 1.227 56.934 55.803 -0.161 0.000 0.932 355 Q CB -0.316 28.398 28.738 -0.040 0.000 0.946 355 Q HN 0.674 nan 8.270 nan 0.000 0.419 356 G N -0.747 107.737 108.800 -0.527 0.000 2.798 356 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.167 356 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.167 356 G C -0.654 173.839 174.900 -0.678 0.000 1.082 356 G CA -0.595 44.182 45.100 -0.538 0.000 0.905 356 G HN 0.147 nan 8.290 nan 0.000 0.514 357 F N -0.506 119.447 119.950 0.005 0.000 2.579 357 F HA 0.832 5.356 4.527 -0.004 0.000 0.324 357 F C 1.174 177.092 175.800 0.198 0.000 1.058 357 F CA -1.301 56.748 58.000 0.083 0.000 0.944 357 F CB 1.860 40.880 39.000 0.035 0.000 1.245 357 F HN -0.010 nan 8.300 nan 0.000 0.477 358 R N 0.160 120.898 120.500 0.397 0.000 2.526 358 R HA 0.199 4.537 4.340 -0.004 0.000 0.346 358 R C -0.675 175.768 176.300 0.238 0.000 0.926 358 R CA 0.077 56.314 56.100 0.230 0.000 1.147 358 R CB 0.668 31.001 30.300 0.055 0.000 1.629 358 R HN 0.710 nan 8.270 nan 0.000 0.516 359 S N -1.527 114.366 115.700 0.322 0.000 2.656 359 S HA 0.433 4.901 4.470 -0.004 0.000 0.273 359 S C 0.804 175.499 174.600 0.158 0.000 1.168 359 S CA -0.848 57.478 58.200 0.211 0.000 0.817 359 S CB 1.156 64.401 63.200 0.074 0.000 1.146 359 S HN -0.047 nan 8.310 nan 0.000 0.475 360 L N 0.547 121.782 121.223 0.019 0.000 2.056 360 L HA 0.013 4.351 4.340 -0.004 0.000 0.207 360 L C 2.839 179.592 176.870 -0.195 0.000 1.078 360 L CA 1.876 56.635 54.840 -0.135 0.000 0.749 360 L CB -0.683 41.221 42.059 -0.258 0.000 0.901 360 L HN 0.900 nan 8.230 nan 0.000 0.433 361 E N 0.952 121.069 120.200 -0.137 0.000 2.114 361 E HA -0.264 4.084 4.350 -0.004 0.000 0.199 361 E C 1.600 178.094 176.600 -0.177 0.000 1.008 361 E CA 1.935 58.252 56.400 -0.138 0.000 0.810 361 E CB -0.142 29.508 29.700 -0.084 0.000 0.739 361 E HN 0.404 nan 8.360 nan 0.000 0.456 362 D N -0.119 120.193 120.400 -0.146 0.000 2.123 362 D HA -0.163 4.474 4.640 -0.004 0.000 0.196 362 D C 1.867 177.822 176.300 -0.575 0.000 0.992 362 D CA 1.225 55.116 54.000 -0.182 0.000 0.833 362 D CB -0.217 40.617 40.800 0.056 0.000 0.954 362 D HN 0.281 nan 8.370 nan 0.000 0.455 363 I N 0.344 120.492 120.570 -0.704 0.000 2.315 363 I HA -0.126 4.041 4.170 -0.004 0.000 0.248 363 I C 2.390 178.066 176.117 -0.735 0.000 1.117 363 I CA 0.771 61.430 61.300 -1.069 0.000 1.404 363 I CB -0.839 36.516 38.000 -1.075 0.000 1.071 363 I HN 0.017 nan 8.210 nan 0.000 0.419 364 R N 1.210 121.432 120.500 -0.463 0.000 2.070 364 R HA -0.154 4.183 4.340 -0.004 0.000 0.233 364 R C 2.694 178.823 176.300 -0.285 0.000 1.137 364 R CA 2.208 58.115 56.100 -0.320 0.000 0.945 364 R CB 0.030 30.194 30.300 -0.227 0.000 0.845 364 R HN 0.491 nan 8.270 nan 0.000 0.430 365 S N -0.541 115.000 115.700 -0.265 0.000 2.362 365 S HA -0.101 4.366 4.470 -0.004 0.000 0.221 365 S C 1.795 176.277 174.600 -0.196 0.000 1.032 365 S CA 0.734 58.820 58.200 -0.189 0.000 0.973 365 S CB -0.015 63.105 63.200 -0.133 0.000 0.849 365 S HN 0.427 nan 8.310 nan 0.000 0.465 366 Q N 0.912 120.553 119.800 -0.266 0.000 2.442 366 Q HA 0.517 4.855 4.340 -0.004 0.000 0.228 366 Q C 0.856 176.667 176.000 -0.316 0.000 0.902 366 Q CA 0.363 56.056 55.803 -0.184 0.000 0.933 366 Q CB 0.069 28.826 28.738 0.032 0.000 1.071 366 Q HN 0.625 nan 8.270 nan 0.000 0.562 367 A N 1.762 124.123 122.820 -0.766 0.000 2.445 367 A HA 0.328 4.645 4.320 -0.004 0.000 0.242 367 A C 0.354 177.653 177.584 -0.475 0.000 1.075 367 A CA -0.192 51.293 52.037 -0.921 0.000 0.777 367 A CB 0.247 18.189 19.000 -1.763 0.000 1.013 367 A HN 0.297 nan 8.150 nan 0.000 0.493 368 S N 1.747 117.299 115.700 -0.246 0.000 2.601 368 S HA 0.709 5.177 4.470 -0.004 0.000 0.271 368 S C -0.286 174.308 174.600 -0.010 0.000 1.305 368 S CA -0.506 57.648 58.200 -0.077 0.000 1.022 368 S CB 0.411 63.634 63.200 0.039 0.000 0.940 368 S HN 0.595 nan 8.310 nan 0.000 0.525 369 L N 1.446 122.684 121.223 0.025 0.000 2.327 369 L HA 0.598 4.936 4.340 -0.004 0.000 0.258 369 L C 0.455 177.389 176.870 0.106 0.000 1.024 369 L CA -1.024 53.876 54.840 0.100 0.000 0.825 369 L CB 2.529 44.601 42.059 0.023 0.000 1.386 369 L HN 0.975 nan 8.230 nan 0.000 0.417 370 T N -3.852 110.783 114.554 0.135 0.000 2.912 370 T HA 0.199 4.546 4.350 -0.004 0.000 0.280 370 T C 0.986 175.745 174.700 0.099 0.000 0.989 370 T CA -0.274 61.890 62.100 0.107 0.000 0.995 370 T CB 1.472 70.407 68.868 0.112 0.000 1.077 370 T HN 0.628 nan 8.240 nan 0.000 0.531 371 T N 1.127 115.732 114.554 0.085 0.000 2.737 371 T HA -0.169 4.178 4.350 -0.004 0.000 0.269 371 T C 1.976 176.737 174.700 0.103 0.000 1.040 371 T CA 1.887 64.032 62.100 0.076 0.000 1.142 371 T CB -0.307 68.599 68.868 0.063 0.000 0.861 371 T HN 0.703 nan 8.240 nan 0.000 0.456 372 Q N 0.642 120.532 119.800 0.150 0.000 2.096 372 Q HA -0.005 4.333 4.340 -0.004 0.000 0.197 372 Q C 2.603 178.770 176.000 0.277 0.000 0.964 372 Q CA 0.836 56.774 55.803 0.226 0.000 0.838 372 Q CB -0.182 28.767 28.738 0.351 0.000 0.906 372 Q HN 0.596 nan 8.270 nan 0.000 0.444 373 Q N 0.633 120.583 119.800 0.250 0.000 2.181 373 Q HA -0.152 4.186 4.340 -0.004 0.000 0.205 373 Q C 2.102 178.218 176.000 0.194 0.000 0.980 373 Q CA 1.336 57.294 55.803 0.259 0.000 0.862 373 Q CB -0.240 28.656 28.738 0.264 0.000 0.905 373 Q HN 0.370 nan 8.270 nan 0.000 0.429 374 A N 0.978 123.872 122.820 0.123 0.000 1.898 374 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 374 A C 2.046 179.648 177.584 0.030 0.000 1.181 374 A CA 1.006 53.070 52.037 0.045 0.000 0.620 374 A CB -0.538 18.470 19.000 0.013 0.000 0.819 374 A HN 0.294 nan 8.150 nan 0.000 0.442 375 I N -0.281 120.338 120.570 0.081 0.000 2.179 375 I HA -0.206 3.962 4.170 -0.004 0.000 0.242 375 I C 2.738 178.946 176.117 0.152 0.000 1.088 375 I CA 1.180 62.543 61.300 0.106 0.000 1.357 375 I CB -0.871 37.216 38.000 0.145 0.000 1.051 375 I HN 0.392 nan 8.210 nan 0.000 0.409 376 G N 1.248 110.200 108.800 0.254 0.000 2.446 376 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.217 376 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.217 376 G C 1.669 176.684 174.900 0.191 0.000 1.168 376 G CA 0.720 46.027 45.100 0.344 0.000 0.771 376 G HN 0.225 nan 8.290 nan 0.000 0.551 377 L N 1.045 122.359 121.223 0.150 0.000 2.005 377 L HA 0.032 4.370 4.340 -0.004 0.000 0.207 377 L C 2.779 179.625 176.870 -0.040 0.000 1.072 377 L CA 2.547 57.445 54.840 0.097 0.000 0.744 377 L CB -0.554 41.516 42.059 0.017 0.000 0.895 377 L HN 0.291 nan 8.230 nan 0.000 0.433 378 K N -1.068 119.231 120.400 -0.169 0.000 2.173 378 K HA -0.234 4.083 4.320 -0.004 0.000 0.207 378 K C 1.597 177.868 176.600 -0.548 0.000 1.046 378 K CA 2.070 58.130 56.287 -0.378 0.000 0.929 378 K CB -0.453 31.749 32.500 -0.497 0.000 0.720 378 K HN 0.590 nan 8.250 nan 0.000 0.453 379 H N -1.543 117.321 119.070 -0.344 0.000 2.594 379 H HA 0.057 4.610 4.556 -0.004 0.000 0.279 379 H C 0.741 175.808 175.328 -0.435 0.000 1.042 379 H CA 0.238 55.927 56.048 -0.598 0.000 1.177 379 H CB -0.149 28.828 29.762 -1.308 0.000 1.524 379 H HN 0.261 nan 8.280 nan 0.000 0.537 380 Y N 2.310 122.505 120.300 -0.175 0.000 2.073 380 Y HA -0.410 4.138 4.550 -0.004 0.000 0.270 380 Y C 2.371 178.288 175.900 0.027 0.000 1.226 380 Y CA 2.271 60.362 58.100 -0.014 0.000 1.117 380 Y CB -0.040 38.432 38.460 0.020 0.000 0.939 380 Y HN 0.062 nan 8.280 nan 0.000 0.504 381 S N 0.061 115.910 115.700 0.247 0.000 2.345 381 S HA -0.203 4.264 4.470 -0.004 0.000 0.220 381 S C 1.572 176.235 174.600 0.106 0.000 1.031 381 S CA 1.231 59.547 58.200 0.194 0.000 0.996 381 S CB -0.486 62.806 63.200 0.152 0.000 0.882 381 S HN 0.556 nan 8.310 nan 0.000 0.445 382 D N 1.055 121.498 120.400 0.072 0.000 2.106 382 D HA -0.097 4.541 4.640 -0.004 0.000 0.191 382 D C 1.435 177.883 176.300 0.246 0.000 0.997 382 D CA 1.069 55.143 54.000 0.124 0.000 0.834 382 D CB -0.353 40.514 40.800 0.111 0.000 0.956 382 D HN 0.302 nan 8.370 nan 0.000 0.448 383 F N 0.394 120.370 119.950 0.044 0.000 2.641 383 F HA 0.042 4.567 4.527 -0.004 0.000 0.298 383 F C 2.247 178.033 175.800 -0.024 0.000 1.146 383 F CA 0.120 58.123 58.000 0.006 0.000 1.464 383 F CB -0.676 38.334 39.000 0.017 0.000 1.101 383 F HN -0.009 nan 8.300 nan 0.000 0.585 384 L N -0.997 120.303 121.223 0.129 0.000 2.408 384 L HA 0.071 4.409 4.340 -0.004 0.000 0.215 384 L C 0.705 177.620 176.870 0.076 0.000 1.081 384 L CA 0.158 55.028 54.840 0.050 0.000 0.840 384 L CB -0.050 41.992 42.059 -0.028 0.000 1.002 384 L HN -0.218 nan 8.230 nan 0.000 0.468 385 E N 1.996 122.254 120.200 0.096 0.000 2.366 385 E HA 0.079 4.426 4.350 -0.004 0.000 0.266 385 E C -0.253 176.398 176.600 0.085 0.000 1.015 385 E CA 0.182 56.634 56.400 0.087 0.000 0.906 385 E CB 0.392 30.145 29.700 0.089 0.000 0.979 385 E HN 0.152 nan 8.360 nan 0.000 0.443 386 R N 2.873 123.415 120.500 0.070 0.000 2.296 386 R HA 0.155 4.493 4.340 -0.004 0.000 0.323 386 R C 0.859 177.199 176.300 0.067 0.000 1.067 386 R CA -0.213 55.927 56.100 0.066 0.000 0.946 386 R CB 0.319 30.654 30.300 0.059 0.000 0.991 386 R HN 0.536 nan 8.270 nan 0.000 0.448 387 M N 4.095 123.737 119.600 0.070 0.000 2.245 387 M HA 0.273 4.750 4.480 -0.004 0.000 0.330 387 M C -2.193 174.149 176.300 0.071 0.000 1.098 387 M CA -1.328 54.014 55.300 0.069 0.000 1.172 387 M CB 0.558 33.199 32.600 0.068 0.000 1.467 387 M HN 0.242 nan 8.290 nan 0.000 0.454 388 P HA 0.065 nan 4.420 nan 0.000 0.271 388 P C -0.239 177.113 177.300 0.087 0.000 1.216 388 P CA -0.021 63.118 63.100 0.065 0.000 0.776 388 P CB 0.733 32.466 31.700 0.056 0.000 0.881 389 R N 2.133 122.685 120.500 0.087 0.000 2.119 389 R HA -0.248 4.090 4.340 -0.004 0.000 0.246 389 R C 1.537 177.939 176.300 0.169 0.000 1.146 389 R CA 2.106 58.285 56.100 0.131 0.000 0.962 389 R CB -0.315 30.016 30.300 0.051 0.000 0.863 389 R HN 0.374 nan 8.270 nan 0.000 0.442 390 E N 0.302 120.568 120.200 0.109 0.000 2.118 390 E HA -0.224 4.124 4.350 -0.004 0.000 0.195 390 E C 1.738 178.398 176.600 0.100 0.000 0.992 390 E CA 1.687 58.147 56.400 0.101 0.000 0.804 390 E CB -0.148 29.591 29.700 0.065 0.000 0.741 390 E HN 0.526 nan 8.360 nan 0.000 0.458 391 E N -0.089 120.165 120.200 0.090 0.000 2.072 391 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 391 E C 1.961 178.605 176.600 0.074 0.000 0.985 391 E CA 0.860 57.305 56.400 0.075 0.000 0.801 391 E CB -0.092 29.648 29.700 0.066 0.000 0.750 391 E HN 0.244 nan 8.360 nan 0.000 0.452 392 A N 0.437 123.310 122.820 0.088 0.000 1.940 392 A HA -0.191 4.126 4.320 -0.004 0.000 0.219 392 A C 2.334 179.874 177.584 -0.073 0.000 1.176 392 A CA 2.062 54.114 52.037 0.024 0.000 0.631 392 A CB -0.970 18.084 19.000 0.090 0.000 0.814 392 A HN 0.353 nan 8.150 nan 0.000 0.446 393 T N 0.084 114.671 114.554 0.056 0.000 2.708 393 T HA -0.167 4.180 4.350 -0.004 0.000 0.266 393 T C 1.744 176.442 174.700 -0.004 0.000 1.037 393 T CA 1.685 63.810 62.100 0.042 0.000 1.146 393 T CB -0.308 68.666 68.868 0.178 0.000 0.865 393 T HN 0.678 nan 8.240 nan 0.000 0.435 394 E N 0.588 120.804 120.200 0.027 0.000 2.077 394 E HA -0.057 4.291 4.350 -0.004 0.000 0.193 394 E C 2.227 178.831 176.600 0.006 0.000 0.989 394 E CA 0.900 57.311 56.400 0.018 0.000 0.800 394 E CB -0.324 29.401 29.700 0.041 0.000 0.746 394 E HN 0.477 nan 8.360 nan 0.000 0.452 395 I N 1.289 121.891 120.570 0.052 0.000 2.208 395 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 395 I C 2.736 178.865 176.117 0.019 0.000 1.097 395 I CA 1.019 62.402 61.300 0.137 0.000 1.363 395 I CB -0.248 37.852 38.000 0.166 0.000 1.051 395 I HN 0.127 nan 8.210 nan 0.000 0.413 396 E N 0.830 120.988 120.200 -0.069 0.000 2.047 396 E HA -0.232 4.116 4.350 -0.004 0.000 0.191 396 E C 2.130 178.675 176.600 -0.090 0.000 0.987 396 E CA 1.349 57.682 56.400 -0.112 0.000 0.799 396 E CB -0.024 29.538 29.700 -0.229 0.000 0.752 396 E HN 0.453 nan 8.360 nan 0.000 0.449 397 Q N 0.028 119.780 119.800 -0.080 0.000 2.096 397 Q HA -0.107 4.230 4.340 -0.004 0.000 0.204 397 Q C 2.287 178.213 176.000 -0.124 0.000 0.982 397 Q CA 1.780 57.539 55.803 -0.073 0.000 0.850 397 Q CB -0.841 27.869 28.738 -0.047 0.000 0.901 397 Q HN 0.310 nan 8.270 nan 0.000 0.422 398 T N 1.176 115.613 114.554 -0.196 0.000 2.665 398 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 398 T C 2.109 176.588 174.700 -0.369 0.000 1.035 398 T CA 1.641 63.514 62.100 -0.379 0.000 1.151 398 T CB -0.281 68.124 68.868 -0.771 0.000 0.862 398 T HN 0.058 nan 8.240 nan 0.000 0.438 399 V N 1.290 121.039 119.914 -0.275 0.000 2.323 399 V HA -0.185 3.933 4.120 -0.004 0.000 0.244 399 V C 2.635 178.682 176.094 -0.078 0.000 1.041 399 V CA 1.901 64.114 62.300 -0.145 0.000 1.025 399 V CB -0.764 31.034 31.823 -0.042 0.000 0.656 399 V HN 0.483 nan 8.190 nan 0.000 0.451 400 Q N 0.589 120.349 119.800 -0.067 0.000 2.077 400 Q HA -0.312 4.025 4.340 -0.004 0.000 0.206 400 Q C 2.368 178.352 176.000 -0.026 0.000 0.989 400 Q CA 2.500 58.282 55.803 -0.035 0.000 0.853 400 Q CB -0.243 28.477 28.738 -0.031 0.000 0.907 400 Q HN 0.642 nan 8.270 nan 0.000 0.418 401 K N -0.178 120.192 120.400 -0.050 0.000 1.985 401 K HA -0.191 4.127 4.320 -0.004 0.000 0.210 401 K C 2.038 178.629 176.600 -0.015 0.000 1.047 401 K CA 1.396 57.659 56.287 -0.040 0.000 0.932 401 K CB -0.443 32.017 32.500 -0.067 0.000 0.716 401 K HN 0.266 nan 8.250 nan 0.000 0.439 402 A N 1.106 123.908 122.820 -0.030 0.000 1.927 402 A HA -0.214 4.103 4.320 -0.004 0.000 0.220 402 A C 2.345 180.026 177.584 0.162 0.000 1.185 402 A CA 2.457 54.514 52.037 0.034 0.000 0.639 402 A CB -0.860 18.142 19.000 0.004 0.000 0.820 402 A HN 0.600 nan 8.150 nan 0.000 0.451 403 A N -1.336 121.556 122.820 0.121 0.000 1.898 403 A HA -0.076 4.242 4.320 -0.004 0.000 0.214 403 A C 1.959 179.648 177.584 0.174 0.000 1.183 403 A CA 1.251 53.388 52.037 0.168 0.000 0.622 403 A CB -0.435 18.602 19.000 0.062 0.000 0.824 403 A HN 0.600 nan 8.150 nan 0.000 0.444 404 Q N -0.499 119.353 119.800 0.087 0.000 2.541 404 Q HA 0.103 4.441 4.340 -0.004 0.000 0.215 404 Q C 1.755 177.789 176.000 0.057 0.000 0.977 404 Q CA 0.483 56.323 55.803 0.062 0.000 0.934 404 Q CB -0.204 28.545 28.738 0.019 0.000 0.988 404 Q HN 0.704 nan 8.270 nan 0.000 0.521 405 A N -0.720 122.142 122.820 0.070 0.000 1.997 405 A HA 0.032 4.350 4.320 -0.004 0.000 0.212 405 A C 1.403 178.945 177.584 -0.070 0.000 1.178 405 A CA 0.186 52.207 52.037 -0.027 0.000 0.698 405 A CB -0.135 18.808 19.000 -0.095 0.000 0.842 405 A HN 0.292 nan 8.150 nan 0.000 0.458 406 F N 0.212 120.161 119.950 -0.001 0.000 2.163 406 F HA 0.052 4.577 4.527 -0.004 0.000 0.297 406 F C 1.010 176.816 175.800 0.009 0.000 1.094 406 F CA 1.423 59.425 58.000 0.003 0.000 1.290 406 F CB 0.240 39.246 39.000 0.010 0.000 1.017 406 F HN 0.238 nan 8.300 nan 0.000 0.483 407 N N -0.949 117.881 118.700 0.217 0.000 2.616 407 N HA -0.002 4.736 4.740 -0.004 0.000 0.281 407 N C 0.343 175.933 175.510 0.133 0.000 1.145 407 N CA 0.299 53.443 53.050 0.157 0.000 0.919 407 N CB 1.487 40.078 38.487 0.173 0.000 1.509 407 N HN -0.060 nan 8.380 nan 0.000 0.537 408 S N 1.642 117.395 115.700 0.088 0.000 2.500 408 S HA -0.029 4.438 4.470 -0.004 0.000 0.239 408 S C 1.416 176.023 174.600 0.011 0.000 0.989 408 S CA 1.573 59.799 58.200 0.043 0.000 0.951 408 S CB -0.208 63.006 63.200 0.023 0.000 0.759 408 S HN 0.599 nan 8.310 nan 0.000 0.523 409 G N 0.591 109.415 108.800 0.040 0.000 3.042 409 G HA2 0.324 4.281 3.960 -0.004 0.000 0.212 409 G HA3 0.324 4.281 3.960 -0.004 0.000 0.212 409 G C 0.228 174.820 174.900 -0.514 0.000 1.166 409 G CA -0.492 44.496 45.100 -0.187 0.000 0.767 409 G HN 0.490 nan 8.290 nan 0.000 0.546 410 L N 1.629 122.729 121.223 -0.205 0.000 2.513 410 L HA 0.206 4.544 4.340 -0.004 0.000 0.272 410 L C 0.148 176.916 176.870 -0.171 0.000 1.187 410 L CA -0.144 54.599 54.840 -0.161 0.000 0.895 410 L CB 0.903 42.978 42.059 0.026 0.000 1.147 410 L HN -0.005 nan 8.230 nan 0.000 0.483 411 L N 3.567 124.662 121.223 -0.213 0.000 2.292 411 L HA 0.366 4.703 4.340 -0.004 0.000 0.284 411 L C -0.584 176.250 176.870 -0.060 0.000 1.065 411 L CA -0.364 54.397 54.840 -0.131 0.000 0.806 411 L CB 1.234 43.181 42.059 -0.186 0.000 1.175 411 L HN 0.650 nan 8.230 nan 0.000 0.431 412 C N 3.472 122.774 119.300 0.004 0.000 2.396 412 C HA 0.694 5.152 4.460 -0.004 0.000 0.321 412 C C -0.078 174.954 174.990 0.070 0.000 1.233 412 C CA -0.748 58.286 59.018 0.027 0.000 1.440 412 C CB 1.527 29.266 27.740 -0.000 0.000 2.110 412 C HN 0.530 nan 8.230 nan 0.000 0.473 413 V N 2.822 122.797 119.914 0.101 0.000 2.569 413 V HA 0.664 4.782 4.120 -0.004 0.000 0.301 413 V C 0.314 176.447 176.094 0.066 0.000 1.044 413 V CA -0.411 61.959 62.300 0.117 0.000 0.874 413 V CB 1.586 33.528 31.823 0.198 0.000 1.002 413 V HN 1.052 nan 8.190 nan 0.000 0.424 414 A N 3.541 126.367 122.820 0.011 0.000 2.454 414 A HA 0.532 4.850 4.320 -0.004 0.000 0.260 414 A C 0.423 178.067 177.584 0.101 0.000 1.106 414 A CA 0.013 52.008 52.037 -0.070 0.000 0.780 414 A CB 0.034 18.751 19.000 -0.471 0.000 1.044 414 A HN 0.944 nan 8.150 nan 0.000 0.498 415 C N 1.403 120.765 119.300 0.103 0.000 2.451 415 C HA 0.905 5.363 4.460 -0.004 0.000 0.102 415 C C 1.781 176.871 174.990 0.167 0.000 2.708 415 C CA 0.493 59.605 59.018 0.156 0.000 1.944 415 C CB -0.590 27.253 27.740 0.172 0.000 2.859 415 C HN 1.783 nan 8.230 nan 0.000 0.331 416 G N 0.963 109.848 108.800 0.142 0.000 2.598 416 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.269 416 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.269 416 G C 1.061 176.019 174.900 0.096 0.000 1.289 416 G CA 1.311 46.478 45.100 0.112 0.000 0.926 416 G HN 1.598 nan 8.290 nan 0.000 0.567 417 S N -1.254 114.496 115.700 0.084 0.000 2.374 417 S HA -0.280 4.188 4.470 -0.004 0.000 0.227 417 S C 2.022 176.669 174.600 0.079 0.000 1.037 417 S CA 2.486 60.724 58.200 0.062 0.000 1.024 417 S CB -0.642 62.595 63.200 0.062 0.000 0.861 417 S HN 1.377 nan 8.310 nan 0.000 0.456 418 Y N 2.720 123.024 120.300 0.008 0.000 2.040 418 Y HA -0.255 4.293 4.550 -0.004 0.000 0.275 418 Y C 2.850 178.750 175.900 -0.001 0.000 1.171 418 Y CA 2.376 60.481 58.100 0.009 0.000 1.123 418 Y CB -0.528 37.944 38.460 0.020 0.000 0.963 418 Y HN 0.231 nan 8.280 nan 0.000 0.493 419 R N 0.414 121.038 120.500 0.206 0.000 2.152 419 R HA -0.107 4.230 4.340 -0.004 0.000 0.232 419 R C 1.916 178.185 176.300 -0.050 0.000 1.117 419 R CA 1.278 57.425 56.100 0.078 0.000 0.981 419 R CB -0.158 30.217 30.300 0.126 0.000 0.870 419 R HN 0.351 nan 8.270 nan 0.000 0.451 420 R N -0.710 119.755 120.500 -0.057 0.000 2.313 420 R HA 0.072 4.409 4.340 -0.004 0.000 0.199 420 R C 0.637 176.861 176.300 -0.126 0.000 0.958 420 R CA 0.644 56.680 56.100 -0.107 0.000 1.047 420 R CB 0.452 30.689 30.300 -0.105 0.000 0.955 420 R HN 0.477 nan 8.270 nan 0.000 0.481 421 G N 1.754 110.459 108.800 -0.159 0.000 2.137 421 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.237 421 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.237 421 G C -0.167 174.650 174.900 -0.139 0.000 1.002 421 G CA -0.192 44.800 45.100 -0.181 0.000 0.702 421 G HN 0.066 nan 8.290 nan 0.000 0.515 422 K N -0.004 120.332 120.400 -0.105 0.000 2.202 422 K HA 0.665 4.982 4.320 -0.004 0.000 0.264 422 K C 1.528 178.099 176.600 -0.047 0.000 1.010 422 K CA 0.138 56.393 56.287 -0.054 0.000 0.940 422 K CB 0.934 33.427 32.500 -0.012 0.000 0.983 422 K HN 0.435 nan 8.250 nan 0.000 0.475 423 A N 1.436 124.243 122.820 -0.022 0.000 1.970 423 A HA -0.045 4.273 4.320 -0.004 0.000 0.216 423 A C 0.813 178.410 177.584 0.021 0.000 1.170 423 A CA 1.470 53.503 52.037 -0.008 0.000 0.645 423 A CB -0.267 18.732 19.000 -0.002 0.000 0.816 423 A HN 0.757 nan 8.150 nan 0.000 0.447 424 T N -3.833 110.740 114.554 0.032 0.000 2.887 424 T HA 0.576 4.924 4.350 -0.004 0.000 0.288 424 T C -0.811 173.928 174.700 0.065 0.000 1.021 424 T CA -0.878 61.254 62.100 0.053 0.000 1.000 424 T CB 1.493 70.390 68.868 0.049 0.000 1.034 424 T HN 0.182 nan 8.240 nan 0.000 0.467 425 C N 1.776 121.125 119.300 0.083 0.000 2.441 425 C HA 0.750 5.208 4.460 -0.004 0.000 0.318 425 C C 1.881 176.911 174.990 0.068 0.000 1.222 425 C CA -0.519 58.553 59.018 0.089 0.000 1.474 425 C CB 0.917 28.739 27.740 0.136 0.000 2.125 425 C HN 1.204 nan 8.230 nan 0.000 0.479 426 G N 1.362 110.196 108.800 0.056 0.000 2.471 426 G HA2 0.165 4.123 3.960 -0.004 0.000 0.219 426 G HA3 0.165 4.123 3.960 -0.004 0.000 0.219 426 G C 0.078 174.985 174.900 0.011 0.000 1.125 426 G CA 1.169 46.293 45.100 0.040 0.000 0.775 426 G HN 0.894 nan 8.290 nan 0.000 0.548 427 D N -2.345 118.064 120.400 0.014 0.000 2.692 427 D HA 0.404 5.042 4.640 -0.004 0.000 0.290 427 D C -1.330 174.971 176.300 0.002 0.000 1.281 427 D CA -0.760 53.226 54.000 -0.023 0.000 0.804 427 D CB 1.276 42.050 40.800 -0.043 0.000 1.331 427 D HN -0.049 nan 8.370 nan 0.000 0.432 428 V N 0.263 120.163 119.914 -0.023 0.000 2.531 428 V HA 0.445 4.563 4.120 -0.004 0.000 0.301 428 V C -1.137 174.948 176.094 -0.015 0.000 1.034 428 V CA -0.754 61.530 62.300 -0.026 0.000 0.865 428 V CB 1.694 33.486 31.823 -0.051 0.000 0.995 428 V HN 0.530 nan 8.190 nan 0.000 0.424 429 D N 3.995 124.393 120.400 -0.003 0.000 2.344 429 D HA 0.431 5.069 4.640 -0.004 0.000 0.239 429 D C -0.830 175.451 176.300 -0.032 0.000 1.064 429 D CA -0.263 53.731 54.000 -0.009 0.000 0.829 429 D CB 2.872 43.695 40.800 0.038 0.000 1.129 429 D HN 0.255 nan 8.370 nan 0.000 0.506 430 V N 3.270 123.157 119.914 -0.044 0.000 2.328 430 V HA 0.165 4.282 4.120 -0.004 0.000 0.278 430 V C -0.044 176.011 176.094 -0.065 0.000 1.021 430 V CA -0.793 61.484 62.300 -0.038 0.000 0.838 430 V CB 1.448 33.260 31.823 -0.017 0.000 0.999 430 V HN 0.365 nan 8.190 nan 0.000 0.447 431 L N 7.487 128.694 121.223 -0.027 0.000 2.276 431 L HA 0.617 4.955 4.340 -0.004 0.000 0.286 431 L C -0.445 176.449 176.870 0.041 0.000 1.061 431 L CA 0.425 55.260 54.840 -0.009 0.000 0.807 431 L CB 0.724 42.848 42.059 0.108 0.000 1.177 431 L HN 0.507 nan 8.230 nan 0.000 0.429 432 I N 4.666 125.219 120.570 -0.028 0.000 2.498 432 I HA 0.522 4.690 4.170 -0.004 0.000 0.290 432 I C -0.036 176.030 176.117 -0.086 0.000 1.032 432 I CA -0.322 60.945 61.300 -0.055 0.000 1.073 432 I CB 2.111 40.059 38.000 -0.088 0.000 1.251 432 I HN 0.650 nan 8.210 nan 0.000 0.426 433 T N 3.375 117.837 114.554 -0.152 0.000 2.647 433 T HA 0.447 4.794 4.350 -0.004 0.000 0.295 433 T C -1.864 172.767 174.700 -0.114 0.000 1.126 433 T CA -0.411 61.579 62.100 -0.183 0.000 1.040 433 T CB 1.695 70.349 68.868 -0.357 0.000 1.472 433 T HN 0.606 nan 8.240 nan 0.000 0.500 434 H N 0.416 119.382 119.070 -0.173 0.000 2.947 434 H HA 0.353 4.907 4.556 -0.004 0.000 0.354 434 H C -2.371 172.718 175.328 -0.399 0.000 1.085 434 H CA -1.565 54.367 56.048 -0.192 0.000 1.253 434 H CB 2.638 32.365 29.762 -0.058 0.000 1.757 434 H HN 0.307 nan 8.280 nan 0.000 0.523 435 P HA -0.113 nan 4.420 nan 0.000 0.221 435 P C 0.682 177.661 177.300 -0.535 0.000 1.145 435 P CA 1.212 63.577 63.100 -1.226 0.000 0.795 435 P CB 0.235 31.482 31.700 -0.756 0.000 0.775 436 D N -1.909 118.473 120.400 -0.031 0.000 2.349 436 D HA 0.091 4.728 4.640 -0.004 0.000 0.224 436 D C 1.426 177.732 176.300 0.009 0.000 1.029 436 D CA 0.475 54.467 54.000 -0.014 0.000 0.879 436 D CB -1.142 39.652 40.800 -0.010 0.000 0.906 436 D HN 0.149 nan 8.370 nan 0.000 0.528 437 G N -0.721 108.109 108.800 0.049 0.000 2.166 437 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.260 437 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.260 437 G C 1.136 176.158 174.900 0.204 0.000 0.986 437 G CA 1.066 46.246 45.100 0.134 0.000 0.683 437 G HN 0.867 nan 8.290 nan 0.000 0.527 438 R N -1.430 119.171 120.500 0.169 0.000 2.769 438 R HA 0.563 4.901 4.340 -0.004 0.000 0.191 438 R C 2.025 178.276 176.300 -0.082 0.000 0.881 438 R CA 1.467 57.606 56.100 0.067 0.000 1.133 438 R CB -0.593 29.692 30.300 -0.025 0.000 1.607 438 R HN 0.764 nan 8.270 nan 0.000 0.613 439 S N 1.810 117.416 115.700 -0.157 0.000 2.851 439 S HA -0.014 4.453 4.470 -0.004 0.000 0.227 439 S C 1.070 175.594 174.600 -0.128 0.000 0.958 439 S CA 0.511 58.538 58.200 -0.289 0.000 0.990 439 S CB -0.586 62.209 63.200 -0.675 0.000 0.790 439 S HN 0.824 nan 8.310 nan 0.000 0.509 440 H N 0.906 119.927 119.070 -0.081 0.000 2.648 440 H HA 0.240 4.794 4.556 -0.004 0.000 0.265 440 H C 0.578 175.870 175.328 -0.060 0.000 0.961 440 H CA -0.458 55.563 56.048 -0.044 0.000 1.185 440 H CB 0.083 29.833 29.762 -0.020 0.000 1.449 440 H HN 0.393 nan 8.280 nan 0.000 0.523 441 R N 0.172 120.324 120.500 -0.579 0.000 2.643 441 R HA 0.481 4.819 4.340 -0.004 0.000 0.272 441 R C 0.598 176.792 176.300 -0.177 0.000 0.995 441 R CA -0.259 55.633 56.100 -0.346 0.000 1.032 441 R CB 1.122 31.184 30.300 -0.396 0.000 1.126 441 R HN 0.167 nan 8.270 nan 0.000 0.505 442 G N 1.275 110.020 108.800 -0.091 0.000 2.320 442 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.242 442 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.242 442 G C 0.716 175.573 174.900 -0.072 0.000 1.033 442 G CA 0.524 45.587 45.100 -0.060 0.000 0.620 442 G HN 0.814 nan 8.290 nan 0.000 0.517 443 I N -2.827 117.673 120.570 -0.117 0.000 3.860 443 I HA 0.490 4.657 4.170 -0.004 0.000 0.319 443 I C 1.996 177.965 176.117 -0.247 0.000 1.279 443 I CA 0.060 61.188 61.300 -0.287 0.000 1.220 443 I CB -0.275 37.522 38.000 -0.338 0.000 1.027 443 I HN 0.031 nan 8.210 nan 0.000 0.428 444 F N 3.242 123.049 119.950 -0.240 0.000 2.010 444 F HA -0.166 4.358 4.527 -0.004 0.000 0.296 444 F C 2.758 178.440 175.800 -0.197 0.000 1.146 444 F CA 1.707 59.595 58.000 -0.187 0.000 1.181 444 F CB -0.990 37.957 39.000 -0.089 0.000 0.965 444 F HN 0.304 nan 8.300 nan 0.000 0.480 445 S N 0.607 116.220 115.700 -0.145 0.000 2.365 445 S HA -0.273 4.195 4.470 -0.004 0.000 0.225 445 S C 2.171 176.671 174.600 -0.167 0.000 1.039 445 S CA 1.986 60.047 58.200 -0.231 0.000 1.033 445 S CB -0.782 62.337 63.200 -0.135 0.000 0.887 445 S HN 0.451 nan 8.310 nan 0.000 0.447 446 R N -0.196 120.217 120.500 -0.145 0.000 2.096 446 R HA -0.011 4.326 4.340 -0.004 0.000 0.235 446 R C 2.281 178.560 176.300 -0.034 0.000 1.127 446 R CA 1.346 57.422 56.100 -0.040 0.000 0.968 446 R CB -0.572 29.772 30.300 0.073 0.000 0.861 446 R HN 0.556 nan 8.270 nan 0.000 0.440 447 L N 1.066 122.062 121.223 -0.379 0.000 2.083 447 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 447 L C 1.861 178.713 176.870 -0.030 0.000 1.083 447 L CA 1.583 56.319 54.840 -0.174 0.000 0.752 447 L CB -0.230 41.697 42.059 -0.221 0.000 0.899 447 L HN 0.100 nan 8.230 nan 0.000 0.433 448 L N -0.593 120.550 121.223 -0.134 0.000 2.027 448 L HA -0.180 4.157 4.340 -0.004 0.000 0.206 448 L C 2.340 179.149 176.870 -0.102 0.000 1.074 448 L CA 1.340 56.055 54.840 -0.208 0.000 0.745 448 L CB -0.902 40.920 42.059 -0.395 0.000 0.898 448 L HN 0.264 nan 8.230 nan 0.000 0.433 449 D N -0.534 119.832 120.400 -0.057 0.000 2.106 449 D HA -0.246 4.392 4.640 -0.004 0.000 0.191 449 D C 2.320 178.643 176.300 0.037 0.000 0.997 449 D CA 1.873 55.872 54.000 -0.003 0.000 0.834 449 D CB -0.341 40.472 40.800 0.022 0.000 0.956 449 D HN 0.201 nan 8.370 nan 0.000 0.448 450 S N -0.343 115.412 115.700 0.091 0.000 2.387 450 S HA -0.131 4.337 4.470 -0.004 0.000 0.230 450 S C 2.090 176.730 174.600 0.067 0.000 1.035 450 S CA 0.754 59.014 58.200 0.099 0.000 1.014 450 S CB -0.225 63.092 63.200 0.194 0.000 0.836 450 S HN 0.208 nan 8.310 nan 0.000 0.466 451 L N 0.547 121.806 121.223 0.061 0.000 2.095 451 L HA 0.031 4.369 4.340 -0.004 0.000 0.204 451 L C 3.309 180.246 176.870 0.112 0.000 1.080 451 L CA 1.225 56.121 54.840 0.093 0.000 0.759 451 L CB -0.660 41.463 42.059 0.107 0.000 0.914 451 L HN 0.420 nan 8.230 nan 0.000 0.439 452 R N -0.027 120.502 120.500 0.048 0.000 2.148 452 R HA -0.195 4.142 4.340 -0.004 0.000 0.227 452 R C 1.855 178.185 176.300 0.051 0.000 1.103 452 R CA 1.689 57.816 56.100 0.044 0.000 0.983 452 R CB -1.102 29.205 30.300 0.011 0.000 0.874 452 R HN 0.415 nan 8.270 nan 0.000 0.451 453 Q N 1.068 120.896 119.800 0.047 0.000 1.942 453 Q HA -0.173 4.164 4.340 -0.004 0.000 0.203 453 Q C 2.059 178.087 176.000 0.047 0.000 0.987 453 Q CA 2.365 58.191 55.803 0.039 0.000 0.844 453 Q CB -0.087 28.670 28.738 0.032 0.000 0.911 453 Q HN 0.843 nan 8.270 nan 0.000 0.423 454 E N -1.242 118.991 120.200 0.055 0.000 2.510 454 E HA -0.036 4.312 4.350 -0.004 0.000 0.202 454 E C 0.744 177.396 176.600 0.087 0.000 1.072 454 E CA 0.548 56.983 56.400 0.057 0.000 0.883 454 E CB -0.204 29.521 29.700 0.042 0.000 0.818 454 E HN 0.561 nan 8.360 nan 0.000 0.548 455 G N 0.920 109.778 108.800 0.096 0.000 2.159 455 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.256 455 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.256 455 G C 0.322 175.292 174.900 0.117 0.000 0.977 455 G CA 0.226 45.378 45.100 0.088 0.000 0.652 455 G HN 0.417 nan 8.290 nan 0.000 0.531 456 F N 0.862 120.812 119.950 0.000 0.000 2.102 456 F HA 0.297 4.822 4.527 -0.004 0.000 0.298 456 F C 1.512 177.317 175.800 0.009 0.000 1.105 456 F CA 1.048 59.046 58.000 -0.004 0.000 1.239 456 F CB -0.062 38.933 39.000 -0.008 0.000 0.991 456 F HN 0.154 nan 8.300 nan 0.000 0.474 457 L N 1.326 122.541 121.223 -0.013 0.000 2.367 457 L HA 0.140 4.478 4.340 -0.004 0.000 0.275 457 L C 1.478 178.336 176.870 -0.020 0.000 1.129 457 L CA 0.387 55.182 54.840 -0.074 0.000 0.839 457 L CB 0.930 43.006 42.059 0.028 0.000 1.133 457 L HN 0.235 nan 8.230 nan 0.000 0.453 458 T N -2.460 112.087 114.554 -0.013 0.000 2.990 458 T HA 0.185 4.533 4.350 -0.004 0.000 0.249 458 T C 0.375 175.129 174.700 0.089 0.000 1.039 458 T CA -0.015 62.129 62.100 0.073 0.000 1.036 458 T CB 0.477 69.456 68.868 0.185 0.000 0.994 458 T HN 0.551 nan 8.240 nan 0.000 0.489 459 D N 0.915 121.357 120.400 0.070 0.000 2.706 459 D HA 0.308 4.946 4.640 -0.004 0.000 0.225 459 D C -1.920 174.413 176.300 0.056 0.000 1.241 459 D CA -0.420 53.619 54.000 0.066 0.000 0.784 459 D CB 2.359 43.203 40.800 0.074 0.000 1.521 459 D HN 0.155 nan 8.370 nan 0.000 0.461 460 D N 1.762 122.190 120.400 0.047 0.000 2.256 460 D HA 0.306 4.944 4.640 -0.004 0.000 0.240 460 D C 1.098 177.326 176.300 -0.120 0.000 1.062 460 D CA -0.418 53.584 54.000 0.003 0.000 0.832 460 D CB 2.514 43.392 40.800 0.129 0.000 1.135 460 D HN 0.211 nan 8.370 nan 0.000 0.484 461 L N 0.741 121.778 121.223 -0.309 0.000 2.189 461 L HA 0.187 4.524 4.340 -0.004 0.000 0.199 461 L C 0.334 177.111 176.870 -0.156 0.000 1.074 461 L CA 0.632 55.293 54.840 -0.298 0.000 0.783 461 L CB 0.331 41.987 42.059 -0.671 0.000 0.955 461 L HN 0.139 nan 8.230 nan 0.000 0.460 462 V N -0.230 119.548 119.914 -0.228 0.000 2.851 462 V HA 0.268 4.386 4.120 -0.004 0.000 0.307 462 V C -0.896 175.147 176.094 -0.083 0.000 1.129 462 V CA -0.923 61.332 62.300 -0.076 0.000 0.932 462 V CB 2.197 34.032 31.823 0.021 0.000 1.024 462 V HN 0.092 nan 8.190 nan 0.000 0.426 463 K N 3.033 123.445 120.400 0.020 0.000 2.478 463 K HA 0.537 4.855 4.320 -0.004 0.000 0.236 463 K C 0.399 177.048 176.600 0.081 0.000 1.021 463 K CA -0.282 56.048 56.287 0.071 0.000 1.010 463 K CB 1.836 34.366 32.500 0.050 0.000 1.331 463 K HN 0.899 nan 8.250 nan 0.000 0.470 471 T N -1.789 112.984 114.554 0.365 0.000 3.046 471 T HA 0.367 4.715 4.350 -0.004 0.000 0.270 471 T C 0.153 174.951 174.700 0.164 0.000 0.920 471 T CA -0.477 61.759 62.100 0.226 0.000 0.874 471 T CB 0.277 69.206 68.868 0.101 0.000 1.214 471 T HN -0.079 nan 8.240 nan 0.000 0.536 472 K N 0.912 121.507 120.400 0.325 0.000 2.270 472 K HA 0.562 4.879 4.320 -0.004 0.000 0.255 472 K C -1.990 174.858 176.600 0.414 0.000 0.936 472 K CA -0.941 55.505 56.287 0.265 0.000 0.809 472 K CB 2.290 34.891 32.500 0.169 0.000 1.131 472 K HN 0.283 nan 8.250 nan 0.000 0.427 473 Y N 3.464 123.944 120.300 0.301 0.000 2.341 473 Y HA 0.432 4.980 4.550 -0.004 0.000 0.338 473 Y C -1.506 174.438 175.900 0.074 0.000 0.965 473 Y CA -0.981 57.228 58.100 0.182 0.000 1.108 473 Y CB 0.975 39.551 38.460 0.194 0.000 1.180 473 Y HN 0.461 nan 8.280 nan 0.000 0.458 474 L N 7.083 127.929 121.223 -0.628 0.000 2.333 474 L HA 0.942 5.280 4.340 -0.004 0.000 0.280 474 L C 0.209 176.438 176.870 -1.068 0.000 1.004 474 L CA -0.556 53.910 54.840 -0.624 0.000 0.820 474 L CB 1.533 43.407 42.059 -0.309 0.000 1.247 474 L HN 0.898 nan 8.230 nan 0.000 0.416 475 G N 1.909 110.229 108.800 -0.800 0.000 2.664 475 G HA2 0.644 4.601 3.960 -0.004 0.000 0.303 475 G HA3 0.644 4.601 3.960 -0.004 0.000 0.303 475 G C -1.810 172.924 174.900 -0.277 0.000 1.243 475 G CA -0.436 44.349 45.100 -0.524 0.000 0.826 475 G HN 0.256 nan 8.290 nan 0.000 0.498 476 V N 0.072 119.919 119.914 -0.112 0.000 2.638 476 V HA 0.603 4.721 4.120 -0.004 0.000 0.306 476 V C 0.108 176.123 176.094 -0.132 0.000 1.052 476 V CA -0.663 61.573 62.300 -0.106 0.000 0.885 476 V CB 0.851 32.652 31.823 -0.036 0.000 0.999 476 V HN 1.386 nan 8.190 nan 0.000 0.424 477 C N 3.674 122.824 119.300 -0.250 0.000 2.779 477 C HA 0.988 5.446 4.460 -0.004 0.000 0.314 477 C C -0.512 174.198 174.990 -0.467 0.000 1.231 477 C CA -0.976 57.697 59.018 -0.576 0.000 1.652 477 C CB 1.807 28.901 27.740 -1.078 0.000 2.198 477 C HN 1.071 nan 8.230 nan 0.000 0.483 478 R N 2.255 122.429 120.500 -0.544 0.000 2.510 478 R HA 0.582 4.920 4.340 -0.004 0.000 0.294 478 R C -1.355 174.847 176.300 -0.164 0.000 1.056 478 R CA -0.569 55.324 56.100 -0.346 0.000 0.918 478 R CB 0.906 30.929 30.300 -0.460 0.000 1.187 478 R HN 0.984 nan 8.270 nan 0.000 0.437 479 L N 5.887 127.093 121.223 -0.029 0.000 2.514 479 L HA 0.205 4.542 4.340 -0.004 0.000 0.280 479 L C -1.562 175.345 176.870 0.061 0.000 1.223 479 L CA -1.355 53.558 54.840 0.121 0.000 0.864 479 L CB 0.499 42.624 42.059 0.109 0.000 1.118 479 L HN 0.526 nan 8.230 nan 0.000 0.494 480 P HA 0.219 nan 4.420 nan 0.000 0.268 480 P C -0.059 177.259 177.300 0.029 0.000 1.205 480 P CA 0.216 63.346 63.100 0.052 0.000 0.771 480 P CB 1.050 32.785 31.700 0.058 0.000 0.858 481 G N 2.672 111.483 108.800 0.017 0.000 2.381 481 G HA2 0.040 3.998 3.960 -0.004 0.000 0.672 481 G HA3 0.040 3.998 3.960 -0.004 0.000 0.672 481 G C -3.159 171.746 174.900 0.008 0.000 1.324 481 G CA -0.952 44.157 45.100 0.014 0.000 0.975 481 G HN 0.556 nan 8.290 nan 0.000 0.593 482 P HA 0.435 nan 4.420 nan 0.000 0.271 482 P C 0.939 178.246 177.300 0.012 0.000 1.216 482 P CA 1.419 64.526 63.100 0.012 0.000 0.776 482 P CB 0.805 32.513 31.700 0.013 0.000 0.881 483 G N 2.296 111.104 108.800 0.013 0.000 2.323 483 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.292 483 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.292 483 G C 0.073 174.982 174.900 0.015 0.000 1.040 483 G CA -0.284 44.827 45.100 0.018 0.000 0.942 483 G HN 0.560 nan 8.290 nan 0.000 0.506 484 R N 0.024 120.522 120.500 -0.003 0.000 2.297 484 R HA 0.389 4.726 4.340 -0.004 0.000 0.308 484 R C 0.997 177.278 176.300 -0.032 0.000 1.029 484 R CA -0.520 55.568 56.100 -0.021 0.000 0.929 484 R CB 0.765 31.036 30.300 -0.049 0.000 1.046 484 R HN 0.504 nan 8.270 nan 0.000 0.461 485 R N 1.850 122.353 120.500 0.005 0.000 2.490 485 R HA 0.234 4.572 4.340 -0.004 0.000 0.278 485 R C 0.143 176.448 176.300 0.008 0.000 1.069 485 R CA -0.589 55.544 56.100 0.056 0.000 1.080 485 R CB 0.791 31.147 30.300 0.094 0.000 1.030 485 R HN 0.470 nan 8.270 nan 0.000 0.491 486 H N 2.953 122.040 119.070 0.028 0.000 2.848 486 H HA 0.124 4.678 4.556 -0.004 0.000 0.317 486 H C 0.218 175.605 175.328 0.099 0.000 1.046 486 H CA 0.331 56.357 56.048 -0.037 0.000 1.470 486 H CB 0.646 30.240 29.762 -0.280 0.000 1.483 486 H HN 0.137 nan 8.280 nan 0.000 0.548 487 R N 2.297 122.869 120.500 0.120 0.000 2.832 487 R HA 0.331 4.669 4.340 -0.004 0.000 0.271 487 R C -0.075 176.171 176.300 -0.091 0.000 0.996 487 R CA -1.227 54.919 56.100 0.076 0.000 0.977 487 R CB 1.793 32.097 30.300 0.007 0.000 1.168 487 R HN 0.535 nan 8.270 nan 0.000 0.482 488 R N 1.383 121.713 120.500 -0.284 0.000 2.221 488 R HA 0.389 4.726 4.340 -0.004 0.000 0.327 488 R C -1.118 175.023 176.300 -0.266 0.000 1.033 488 R CA -0.430 55.359 56.100 -0.518 0.000 0.887 488 R CB 0.259 30.072 30.300 -0.812 0.000 1.057 488 R HN 0.476 nan 8.270 nan 0.000 0.455 489 L N 3.614 124.707 121.223 -0.216 0.000 2.409 489 L HA 0.568 4.905 4.340 -0.004 0.000 0.272 489 L C -1.661 175.192 176.870 -0.028 0.000 0.980 489 L CA -0.391 54.406 54.840 -0.072 0.000 0.826 489 L CB 2.136 44.201 42.059 0.009 0.000 1.268 489 L HN 0.652 nan 8.230 nan 0.000 0.407 490 D N 5.294 125.696 120.400 0.005 0.000 2.248 490 D HA 0.605 5.243 4.640 -0.004 0.000 0.246 490 D C -0.681 175.668 176.300 0.083 0.000 1.027 490 D CA 0.264 54.286 54.000 0.036 0.000 0.853 490 D CB 2.438 43.236 40.800 -0.002 0.000 1.243 490 D HN 0.473 nan 8.370 nan 0.000 0.462 491 I N 2.280 122.950 120.570 0.168 0.000 2.478 491 I HA 0.358 4.526 4.170 -0.004 0.000 0.287 491 I C -0.898 175.217 176.117 -0.003 0.000 1.042 491 I CA -0.756 60.609 61.300 0.109 0.000 1.067 491 I CB 1.401 39.544 38.000 0.238 0.000 1.233 491 I HN 0.089 nan 8.210 nan 0.000 0.431 492 I N 6.943 127.394 120.570 -0.198 0.000 2.509 492 I HA 0.433 4.600 4.170 -0.004 0.000 0.293 492 I C -0.345 175.589 176.117 -0.305 0.000 1.020 492 I CA -0.764 60.356 61.300 -0.300 0.000 1.088 492 I CB 1.991 39.666 38.000 -0.543 0.000 1.267 492 I HN 0.088 nan 8.210 nan 0.000 0.430 493 V N 6.246 125.940 119.914 -0.367 0.000 2.384 493 V HA 0.684 4.802 4.120 -0.004 0.000 0.287 493 V C -0.242 175.791 176.094 -0.101 0.000 1.020 493 V CA -0.708 61.418 62.300 -0.289 0.000 0.850 493 V CB 1.637 33.167 31.823 -0.489 0.000 0.987 493 V HN 0.569 nan 8.190 nan 0.000 0.436 494 V N 3.672 123.546 119.914 -0.067 0.000 2.823 494 V HA 0.778 4.895 4.120 -0.004 0.000 0.312 494 V C -2.684 173.237 176.094 -0.288 0.000 1.072 494 V CA -2.639 59.636 62.300 -0.043 0.000 0.937 494 V CB 2.270 34.139 31.823 0.076 0.000 1.013 494 V HN 0.635 nan 8.190 nan 0.000 0.430 495 P HA 0.078 nan 4.420 nan 0.000 0.271 495 P C 0.015 177.211 177.300 -0.173 0.000 1.218 495 P CA 0.114 62.868 63.100 -0.576 0.000 0.780 495 P CB 0.748 32.357 31.700 -0.152 0.000 0.901 496 Y N 2.885 123.035 120.300 -0.251 0.000 2.181 496 Y HA -0.270 4.278 4.550 -0.004 0.000 0.284 496 Y C 2.501 178.415 175.900 0.024 0.000 1.179 496 Y CA 2.698 60.727 58.100 -0.117 0.000 1.179 496 Y CB -0.895 37.518 38.460 -0.078 0.000 0.973 496 Y HN 0.409 nan 8.280 nan 0.000 0.519 497 S N -1.137 114.576 115.700 0.023 0.000 2.555 497 S HA -0.087 4.380 4.470 -0.004 0.000 0.230 497 S C 1.360 175.960 174.600 -0.001 0.000 0.978 497 S CA 1.063 59.254 58.200 -0.014 0.000 0.934 497 S CB -0.320 62.903 63.200 0.037 0.000 0.766 497 S HN 0.638 nan 8.310 nan 0.000 0.533 498 E N -0.401 119.820 120.200 0.035 0.000 2.481 498 E HA 0.217 4.565 4.350 -0.004 0.000 0.198 498 E C 0.810 177.480 176.600 0.118 0.000 1.027 498 E CA -0.367 56.079 56.400 0.077 0.000 0.900 498 E CB -0.070 29.704 29.700 0.125 0.000 0.993 498 E HN 0.450 nan 8.360 nan 0.000 0.482 499 F N 2.475 122.351 119.950 -0.122 0.000 2.043 499 F HA -0.286 4.238 4.527 -0.004 0.000 0.297 499 F C 2.270 178.043 175.800 -0.046 0.000 1.121 499 F CA 1.740 59.673 58.000 -0.111 0.000 1.199 499 F CB -0.793 38.048 39.000 -0.264 0.000 0.968 499 F HN 0.034 nan 8.300 nan 0.000 0.478 500 A N -0.542 122.211 122.820 -0.111 0.000 1.873 500 A HA -0.289 4.028 4.320 -0.004 0.000 0.218 500 A C 2.474 180.014 177.584 -0.073 0.000 1.193 500 A CA 2.189 54.137 52.037 -0.148 0.000 0.629 500 A CB -1.667 17.298 19.000 -0.059 0.000 0.826 500 A HN 0.573 nan 8.150 nan 0.000 0.447 501 C N -1.182 118.106 119.300 -0.020 0.000 2.422 501 C HA 0.114 4.572 4.460 -0.004 0.000 0.279 501 C C 3.285 178.288 174.990 0.021 0.000 1.305 501 C CA 0.651 59.668 59.018 -0.002 0.000 1.757 501 C CB -1.429 26.307 27.740 -0.006 0.000 1.962 501 C HN 0.701 nan 8.230 nan 0.000 0.499 502 A N 0.194 123.050 122.820 0.060 0.000 1.897 502 A HA -0.025 4.293 4.320 -0.004 0.000 0.215 502 A C 2.112 179.848 177.584 0.253 0.000 1.181 502 A CA 1.115 53.272 52.037 0.201 0.000 0.620 502 A CB -0.579 18.593 19.000 0.286 0.000 0.821 502 A HN 0.554 nan 8.150 nan 0.000 0.443 503 L N -1.058 120.185 121.223 0.032 0.000 1.990 503 L HA -0.234 4.104 4.340 -0.004 0.000 0.213 503 L C 2.587 179.497 176.870 0.067 0.000 1.072 503 L CA 1.526 56.348 54.840 -0.029 0.000 0.755 503 L CB -0.472 41.408 42.059 -0.299 0.000 0.889 503 L HN 0.445 nan 8.230 nan 0.000 0.432 504 L N -1.171 120.088 121.223 0.060 0.000 2.012 504 L HA -0.287 4.051 4.340 -0.004 0.000 0.210 504 L C 2.347 179.283 176.870 0.111 0.000 1.073 504 L CA 1.862 56.765 54.840 0.104 0.000 0.748 504 L CB -0.677 41.438 42.059 0.093 0.000 0.891 504 L HN 0.233 nan 8.230 nan 0.000 0.431 505 Y N -1.550 118.705 120.300 -0.075 0.000 2.220 505 Y HA -0.209 4.338 4.550 -0.004 0.000 0.291 505 Y C 1.996 177.738 175.900 -0.264 0.000 1.129 505 Y CA 1.526 59.492 58.100 -0.224 0.000 1.161 505 Y CB -0.218 37.984 38.460 -0.429 0.000 0.997 505 Y HN 0.150 nan 8.280 nan 0.000 0.522 506 F N -0.546 119.536 119.950 0.220 0.000 2.661 506 F HA -0.046 4.479 4.527 -0.003 0.000 0.298 506 F C 2.265 178.084 175.800 0.032 0.000 1.137 506 F CA 1.227 59.303 58.000 0.126 0.000 1.454 506 F CB -0.601 38.497 39.000 0.165 0.000 1.103 506 F HN -0.040 nan 8.300 nan 0.000 0.577 507 T N -0.840 113.798 114.554 0.140 0.000 2.978 507 T HA 0.232 4.580 4.350 -0.004 0.000 0.262 507 T C 1.548 176.246 174.700 -0.003 0.000 1.063 507 T CA 0.878 63.018 62.100 0.066 0.000 1.140 507 T CB -0.681 68.206 68.868 0.032 0.000 0.886 507 T HN 0.462 nan 8.240 nan 0.000 0.470 508 G N 1.641 110.425 108.800 -0.028 0.000 2.578 508 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.275 508 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.275 508 G C 0.418 175.313 174.900 -0.008 0.000 1.271 508 G CA 0.096 45.180 45.100 -0.026 0.000 0.941 508 G HN 0.976 nan 8.290 nan 0.000 0.564 509 S N -0.303 115.417 115.700 0.034 0.000 2.626 509 S HA 0.626 5.094 4.470 -0.004 0.000 0.257 509 S C 1.965 176.566 174.600 0.002 0.000 1.288 509 S CA 0.785 59.001 58.200 0.028 0.000 0.980 509 S CB 1.126 64.373 63.200 0.079 0.000 0.975 509 S HN 2.313 nan 8.310 nan 0.000 0.577 510 A N 0.362 123.100 122.820 -0.136 0.000 1.933 510 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 510 A C 2.124 179.634 177.584 -0.123 0.000 1.175 510 A CA 1.527 53.436 52.037 -0.213 0.000 0.628 510 A CB -1.404 17.422 19.000 -0.289 0.000 0.814 510 A HN 0.935 nan 8.150 nan 0.000 0.444 511 H N -1.970 117.158 119.070 0.097 0.000 2.389 511 H HA -0.086 4.468 4.556 -0.004 0.000 0.299 511 H C 1.961 177.380 175.328 0.151 0.000 1.081 511 H CA 1.450 57.575 56.048 0.128 0.000 1.345 511 H CB -0.701 29.183 29.762 0.203 0.000 1.393 511 H HN 0.636 nan 8.280 nan 0.000 0.520 512 F N 2.545 122.594 119.950 0.165 0.000 2.075 512 F HA -0.237 4.289 4.527 -0.003 0.000 0.297 512 F C 2.085 177.887 175.800 0.003 0.000 1.113 512 F CA 1.170 59.220 58.000 0.083 0.000 1.218 512 F CB -0.101 38.915 39.000 0.027 0.000 0.984 512 F HN -0.023 nan 8.300 nan 0.000 0.472 513 N N 0.778 119.453 118.700 -0.041 0.000 2.036 513 N HA -0.268 4.470 4.740 -0.004 0.000 0.195 513 N C 2.032 177.431 175.510 -0.185 0.000 1.037 513 N CA 1.769 54.706 53.050 -0.189 0.000 0.855 513 N CB -0.770 37.583 38.487 -0.223 0.000 1.033 513 N HN 0.369 nan 8.380 nan 0.000 0.423 514 R N 0.737 121.184 120.500 -0.088 0.000 2.103 514 R HA -0.041 4.297 4.340 -0.004 0.000 0.242 514 R C 2.001 178.257 176.300 -0.073 0.000 1.142 514 R CA 1.678 57.754 56.100 -0.040 0.000 0.960 514 R CB -0.132 30.192 30.300 0.040 0.000 0.858 514 R HN 0.108 nan 8.270 nan 0.000 0.439 515 S N 0.186 115.825 115.700 -0.102 0.000 2.402 515 S HA -0.080 4.388 4.470 -0.004 0.000 0.229 515 S C 1.844 176.316 174.600 -0.213 0.000 1.021 515 S CA 1.134 59.263 58.200 -0.119 0.000 0.974 515 S CB -0.026 63.129 63.200 -0.075 0.000 0.800 515 S HN 0.298 nan 8.310 nan 0.000 0.484 516 M N 1.123 120.500 119.600 -0.373 0.000 2.156 516 M HA 0.041 4.519 4.480 -0.004 0.000 0.264 516 M C 2.112 178.278 176.300 -0.223 0.000 1.067 516 M CA 1.246 56.310 55.300 -0.393 0.000 1.131 516 M CB -1.021 31.221 32.600 -0.598 0.000 1.368 516 M HN 0.254 nan 8.290 nan 0.000 0.416 517 R N 0.080 120.480 120.500 -0.166 0.000 2.073 517 R HA -0.083 4.254 4.340 -0.004 0.000 0.234 517 R C 2.315 178.568 176.300 -0.078 0.000 1.134 517 R CA 1.581 57.623 56.100 -0.095 0.000 0.952 517 R CB -0.592 29.675 30.300 -0.054 0.000 0.850 517 R HN 0.375 nan 8.270 nan 0.000 0.433 518 A N 1.340 124.115 122.820 -0.075 0.000 1.902 518 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 518 A C 2.109 179.657 177.584 -0.060 0.000 1.181 518 A CA 1.149 53.151 52.037 -0.058 0.000 0.623 518 A CB -0.473 18.498 19.000 -0.048 0.000 0.818 518 A HN 0.246 nan 8.150 nan 0.000 0.443 519 L N -0.179 120.996 121.223 -0.079 0.000 2.017 519 L HA -0.056 4.281 4.340 -0.004 0.000 0.208 519 L C 2.687 179.521 176.870 -0.061 0.000 1.073 519 L CA 2.298 57.098 54.840 -0.067 0.000 0.745 519 L CB -0.874 41.134 42.059 -0.085 0.000 0.894 519 L HN 0.338 nan 8.230 nan 0.000 0.432 520 A N -0.518 122.256 122.820 -0.078 0.000 1.948 520 A HA -0.316 4.002 4.320 -0.004 0.000 0.220 520 A C 2.481 180.039 177.584 -0.044 0.000 1.177 520 A CA 2.227 54.226 52.037 -0.063 0.000 0.636 520 A CB -0.732 18.225 19.000 -0.072 0.000 0.815 520 A HN 0.557 nan 8.150 nan 0.000 0.449 521 K N -0.420 119.954 120.400 -0.044 0.000 2.148 521 K HA -0.130 4.188 4.320 -0.004 0.000 0.204 521 K C 2.039 178.621 176.600 -0.030 0.000 1.050 521 K CA 1.782 58.048 56.287 -0.035 0.000 0.942 521 K CB -0.294 32.184 32.500 -0.036 0.000 0.724 521 K HN 0.634 nan 8.250 nan 0.000 0.446 522 T N -1.398 113.137 114.554 -0.031 0.000 2.995 522 T HA -0.021 4.327 4.350 -0.004 0.000 0.269 522 T C 1.131 175.819 174.700 -0.019 0.000 1.091 522 T CA 0.777 62.862 62.100 -0.024 0.000 1.128 522 T CB -0.006 68.848 68.868 -0.022 0.000 0.891 522 T HN 0.166 nan 8.240 nan 0.000 0.492 523 K N 0.945 121.333 120.400 -0.021 0.000 2.576 523 K HA 0.415 4.733 4.320 -0.004 0.000 0.209 523 K C 1.062 177.653 176.600 -0.015 0.000 1.049 523 K CA 0.039 56.317 56.287 -0.015 0.000 1.140 523 K CB 0.343 32.835 32.500 -0.014 0.000 0.871 523 K HN 0.418 nan 8.250 nan 0.000 0.479 524 G N 1.953 110.743 108.800 -0.017 0.000 2.249 524 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.273 524 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.273 524 G C -0.016 174.875 174.900 -0.015 0.000 1.036 524 G CA 0.716 45.807 45.100 -0.015 0.000 0.824 524 G HN 0.277 nan 8.290 nan 0.000 0.504 525 M N -0.396 119.192 119.600 -0.020 0.000 2.755 525 M HA 0.675 5.153 4.480 -0.004 0.000 0.298 525 M C 0.176 176.461 176.300 -0.025 0.000 1.251 525 M CA -0.525 54.763 55.300 -0.021 0.000 0.817 525 M CB 2.560 35.146 32.600 -0.023 0.000 1.760 525 M HN 0.542 nan 8.290 nan 0.000 0.473 526 S N 1.038 116.725 115.700 -0.023 0.000 2.538 526 S HA 0.790 5.258 4.470 -0.004 0.000 0.288 526 S C -1.529 173.055 174.600 -0.027 0.000 1.108 526 S CA -0.846 57.340 58.200 -0.023 0.000 0.971 526 S CB 1.776 64.968 63.200 -0.013 0.000 1.041 526 S HN 0.590 nan 8.310 nan 0.000 0.483 527 L N 3.258 124.459 121.223 -0.037 0.000 2.313 527 L HA 0.831 5.169 4.340 -0.004 0.000 0.283 527 L C -0.152 176.702 176.870 -0.026 0.000 1.013 527 L CA 0.279 55.094 54.840 -0.042 0.000 0.816 527 L CB 1.613 43.626 42.059 -0.077 0.000 1.236 527 L HN 1.106 nan 8.230 nan 0.000 0.419 528 S N 2.194 117.872 115.700 -0.036 0.000 2.704 528 S HA 0.425 4.892 4.470 -0.004 0.000 0.296 528 S C 0.633 175.112 174.600 -0.202 0.000 1.138 528 S CA -0.096 58.050 58.200 -0.091 0.000 0.875 528 S CB 1.100 64.265 63.200 -0.060 0.000 1.151 528 S HN 0.723 nan 8.310 nan 0.000 0.500 529 E N 0.087 119.946 120.200 -0.569 0.000 2.267 529 E HA -0.235 4.113 4.350 -0.004 0.000 0.197 529 E C 0.868 177.216 176.600 -0.420 0.000 0.998 529 E CA 1.324 57.281 56.400 -0.739 0.000 0.830 529 E CB -0.507 28.338 29.700 -1.426 0.000 0.751 529 E HN 0.757 nan 8.360 nan 0.000 0.491 530 H N 0.772 119.763 119.070 -0.131 0.000 2.451 530 H HA 0.458 5.011 4.556 -0.004 0.000 0.294 530 H C 0.863 176.172 175.328 -0.031 0.000 1.028 530 H CA 1.036 57.053 56.048 -0.052 0.000 1.349 530 H CB 0.851 30.588 29.762 -0.043 0.000 1.444 530 H HN 0.304 nan 8.280 nan 0.000 0.538 531 A N 0.580 123.442 122.820 0.070 0.000 2.583 531 A HA 0.376 4.694 4.320 -0.004 0.000 0.292 531 A C -1.890 175.699 177.584 0.008 0.000 1.045 531 A CA -0.730 51.330 52.037 0.038 0.000 0.672 531 A CB 0.885 19.913 19.000 0.048 0.000 1.283 531 A HN 0.075 nan 8.150 nan 0.000 0.419 532 L N 1.085 122.307 121.223 -0.002 0.000 2.276 532 L HA 0.805 5.142 4.340 -0.004 0.000 0.286 532 L C -0.124 176.743 176.870 -0.005 0.000 1.061 532 L CA 0.521 55.353 54.840 -0.014 0.000 0.807 532 L CB 1.213 43.259 42.059 -0.021 0.000 1.177 532 L HN 0.647 nan 8.230 nan 0.000 0.429 533 S N 1.450 117.146 115.700 -0.007 0.000 2.599 533 S HA 0.643 5.111 4.470 -0.004 0.000 0.287 533 S C -0.539 174.057 174.600 -0.006 0.000 1.105 533 S CA -0.401 57.797 58.200 -0.003 0.000 0.899 533 S CB 1.676 64.876 63.200 0.001 0.000 1.100 533 S HN 0.860 nan 8.310 nan 0.000 0.482 534 T N 0.497 115.049 114.554 -0.004 0.000 2.795 534 T HA 0.538 4.886 4.350 -0.004 0.000 0.314 534 T C 0.526 175.222 174.700 -0.006 0.000 1.069 534 T CA -0.479 61.618 62.100 -0.005 0.000 1.071 534 T CB 0.119 68.985 68.868 -0.003 0.000 0.988 534 T HN 0.764 nan 8.240 nan 0.000 0.543 535 A N 1.531 124.346 122.820 -0.008 0.000 2.406 535 A HA 0.513 4.831 4.320 -0.004 0.000 0.243 535 A C 1.033 178.613 177.584 -0.007 0.000 1.082 535 A CA -0.405 51.627 52.037 -0.009 0.000 0.786 535 A CB -0.349 18.645 19.000 -0.011 0.000 1.029 535 A HN 1.717 nan 8.150 nan 0.000 0.495 536 V N 0.558 120.469 119.914 -0.006 0.000 3.032 536 V HA 0.331 4.448 4.120 -0.004 0.000 0.307 536 V C 0.445 176.536 176.094 -0.005 0.000 1.097 536 V CA -0.506 61.791 62.300 -0.004 0.000 1.191 536 V CB 0.241 32.062 31.823 -0.004 0.000 0.964 536 V HN 0.630 nan 8.190 nan 0.000 0.494 537 V N 6.613 126.525 119.914 -0.004 0.000 2.470 537 V HA 0.351 4.469 4.120 -0.004 0.000 0.276 537 V C 0.936 177.027 176.094 -0.004 0.000 1.040 537 V CA -0.108 62.190 62.300 -0.004 0.000 1.008 537 V CB -0.167 31.654 31.823 -0.003 0.000 0.990 537 V HN 1.014 nan 8.190 nan 0.000 0.477 538 R N 3.118 123.615 120.500 -0.005 0.000 2.730 538 R HA 0.732 5.070 4.340 -0.004 0.000 0.228 538 R C 0.127 176.424 176.300 -0.005 0.000 1.312 538 R CA -0.077 56.019 56.100 -0.005 0.000 1.093 538 R CB 0.640 30.936 30.300 -0.007 0.000 1.583 538 R HN 0.717 nan 8.270 nan 0.000 0.535 539 N N -1.044 117.653 118.700 -0.005 0.000 3.038 539 N HA 0.438 5.176 4.740 -0.004 0.000 0.307 539 N C -0.318 175.190 175.510 -0.005 0.000 1.441 539 N CA -0.174 52.874 53.050 -0.004 0.000 0.772 539 N CB 0.523 39.008 38.487 -0.003 0.000 1.651 539 N HN 0.675 nan 8.380 nan 0.000 0.593 540 T N -1.515 113.037 114.554 -0.004 0.000 3.826 540 T HA 0.513 4.861 4.350 -0.004 0.000 0.239 540 T C 0.879 175.576 174.700 -0.005 0.000 1.007 540 T CA 2.080 64.177 62.100 -0.005 0.000 1.171 540 T CB -1.768 67.097 68.868 -0.004 0.000 1.153 540 T HN 2.127 nan 8.240 nan 0.000 0.854 541 H N -0.547 118.519 119.070 -0.006 0.000 1.800 541 H HA 0.372 4.926 4.556 -0.004 0.000 0.116 541 H C 2.050 177.373 175.328 -0.008 0.000 0.949 541 H CA 0.902 56.946 56.048 -0.007 0.000 0.416 541 H CB -0.819 28.939 29.762 -0.006 0.000 0.318 541 H HN 1.872 nan 8.280 nan 0.000 0.211 542 G N -0.997 107.798 108.800 -0.008 0.000 2.159 542 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.227 542 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.227 542 G C 0.439 175.334 174.900 -0.009 0.000 0.986 542 G CA 0.291 45.385 45.100 -0.010 0.000 0.651 542 G HN 1.351 nan 8.290 nan 0.000 0.523 543 C N 1.381 120.677 119.300 -0.007 0.000 2.585 543 C HA 0.574 5.032 4.460 -0.004 0.000 0.406 543 C C 1.278 176.265 174.990 -0.004 0.000 1.312 543 C CA -0.182 58.833 59.018 -0.005 0.000 1.924 543 C CB 0.625 28.363 27.740 -0.004 0.000 2.578 543 C HN 0.591 nan 8.230 nan 0.000 0.580 544 K N 2.359 122.757 120.400 -0.004 0.000 2.402 544 K HA 0.265 4.583 4.320 -0.004 0.000 0.279 544 K C 0.470 177.069 176.600 -0.001 0.000 1.082 544 K CA 0.781 57.067 56.287 -0.002 0.000 1.080 544 K CB -0.121 32.379 32.500 -0.001 0.000 0.899 544 K HN 0.728 nan 8.250 nan 0.000 0.469 545 V N 4.250 124.163 119.914 -0.002 0.000 2.502 545 V HA 0.431 4.549 4.120 -0.004 0.000 0.234 545 V C 1.253 177.346 176.094 -0.001 0.000 1.072 545 V CA 1.488 63.788 62.300 -0.001 0.000 1.094 545 V CB -0.916 30.906 31.823 -0.001 0.000 0.761 545 V HN 0.869 nan 8.190 nan 0.000 0.489 546 G N -0.950 107.849 108.800 -0.001 0.000 2.552 546 G HA2 0.561 4.519 3.960 -0.004 0.000 0.318 546 G HA3 0.561 4.519 3.960 -0.004 0.000 0.318 546 G C -1.803 173.096 174.900 -0.001 0.000 1.240 546 G CA -0.080 45.019 45.100 -0.001 0.000 1.002 546 G HN 0.298 nan 8.290 nan 0.000 0.493 547 P HA 0.198 nan 4.420 nan 0.000 0.245 547 P C 0.735 178.034 177.300 -0.001 0.000 1.199 547 P CA 0.986 64.085 63.100 -0.002 0.000 0.807 547 P CB 0.837 32.534 31.700 -0.004 0.000 1.002 548 G N 1.012 109.811 108.800 -0.002 0.000 2.721 548 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.686 548 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.686 548 G C -0.919 173.980 174.900 -0.000 0.000 1.236 548 G CA -0.701 44.398 45.100 -0.001 0.000 0.786 548 G HN 0.525 nan 8.290 nan 0.000 0.616 549 R N 0.613 121.113 120.500 0.000 0.000 2.410 549 R HA 0.558 4.895 4.340 -0.004 0.000 0.288 549 R C 0.577 176.879 176.300 0.003 0.000 1.051 549 R CA -0.710 55.391 56.100 0.002 0.000 1.021 549 R CB 0.899 31.200 30.300 0.003 0.000 1.032 549 R HN 0.565 nan 8.270 nan 0.000 0.481 550 V N 5.909 125.826 119.914 0.006 0.000 2.521 550 V HA 0.055 4.173 4.120 -0.004 0.000 0.286 550 V C -0.090 176.009 176.094 0.008 0.000 1.034 550 V CA -0.170 62.135 62.300 0.008 0.000 1.045 550 V CB 0.904 32.734 31.823 0.012 0.000 0.974 550 V HN 0.551 nan 8.190 nan 0.000 0.480 551 L N 9.431 130.658 121.223 0.007 0.000 2.268 551 L HA 0.402 4.740 4.340 -0.004 0.000 0.289 551 L C -1.763 175.112 176.870 0.010 0.000 1.064 551 L CA -1.672 53.173 54.840 0.008 0.000 0.824 551 L CB 0.721 42.783 42.059 0.005 0.000 1.202 551 L HN 0.461 nan 8.230 nan 0.000 0.433 552 P HA 0.156 nan 4.420 nan 0.000 0.269 552 P C -0.538 176.768 177.300 0.011 0.000 1.209 552 P CA -0.185 62.923 63.100 0.013 0.000 0.776 552 P CB 0.574 32.285 31.700 0.017 0.000 0.876 553 T N -1.168 113.390 114.554 0.006 0.000 3.262 553 T HA 0.332 4.680 4.350 -0.004 0.000 0.336 553 T C -2.389 172.304 174.700 -0.011 0.000 0.911 553 T CA -1.497 60.606 62.100 0.005 0.000 1.154 553 T CB 0.969 69.841 68.868 0.007 0.000 1.007 553 T HN 0.062 nan 8.240 nan 0.000 0.488 554 P HA 0.007 nan 4.420 nan 0.000 0.217 554 P C 0.894 178.171 177.300 -0.039 0.000 1.150 554 P CA 1.184 64.262 63.100 -0.036 0.000 0.832 554 P CB 0.094 31.794 31.700 -0.000 0.000 0.787 555 T N -4.747 109.799 114.554 -0.014 0.000 2.930 555 T HA 0.335 4.683 4.350 -0.004 0.000 0.290 555 T C 0.924 175.641 174.700 0.027 0.000 1.052 555 T CA -0.812 61.280 62.100 -0.013 0.000 1.017 555 T CB 1.927 70.781 68.868 -0.023 0.000 1.137 555 T HN -0.112 nan 8.240 nan 0.000 0.511 556 E N 0.369 120.607 120.200 0.063 0.000 2.118 556 E HA -0.165 4.182 4.350 -0.004 0.000 0.195 556 E C 1.921 178.741 176.600 0.368 0.000 0.992 556 E CA 1.236 57.775 56.400 0.232 0.000 0.804 556 E CB -0.065 29.854 29.700 0.364 0.000 0.741 556 E HN 0.612 nan 8.360 nan 0.000 0.458 557 K N 0.698 121.189 120.400 0.151 0.000 2.103 557 K HA -0.170 4.148 4.320 -0.004 0.000 0.207 557 K C 1.749 178.458 176.600 0.181 0.000 1.048 557 K CA 1.397 57.736 56.287 0.087 0.000 0.930 557 K CB -0.060 32.289 32.500 -0.250 0.000 0.716 557 K HN 0.163 nan 8.250 nan 0.000 0.444 558 D N 0.592 121.053 120.400 0.102 0.000 2.123 558 D HA -0.153 4.484 4.640 -0.004 0.000 0.196 558 D C 2.020 178.382 176.300 0.104 0.000 0.992 558 D CA 1.178 55.228 54.000 0.083 0.000 0.833 558 D CB -0.209 40.617 40.800 0.043 0.000 0.954 558 D HN -0.008 nan 8.370 nan 0.000 0.455 559 V N 0.901 120.883 119.914 0.113 0.000 2.261 559 V HA -0.243 3.875 4.120 -0.004 0.000 0.246 559 V C 2.273 178.384 176.094 0.028 0.000 1.047 559 V CA 1.418 63.736 62.300 0.031 0.000 1.015 559 V CB -0.738 31.061 31.823 -0.041 0.000 0.642 559 V HN 0.036 nan 8.190 nan 0.000 0.446 560 F N 0.439 120.456 119.950 0.111 0.000 2.065 560 F HA -0.236 4.289 4.527 -0.003 0.000 0.298 560 F C 2.702 178.550 175.800 0.080 0.000 1.112 560 F CA 2.479 60.550 58.000 0.119 0.000 1.212 560 F CB -0.499 38.628 39.000 0.211 0.000 0.975 560 F HN 0.001 nan 8.300 nan 0.000 0.476 561 R N 0.924 121.590 120.500 0.275 0.000 2.080 561 R HA -0.183 4.155 4.340 -0.004 0.000 0.236 561 R C 2.084 178.443 176.300 0.098 0.000 1.137 561 R CA 1.786 57.981 56.100 0.158 0.000 0.943 561 R CB -0.771 29.595 30.300 0.109 0.000 0.846 561 R HN 0.321 nan 8.270 nan 0.000 0.431 562 L N 0.878 122.145 121.223 0.073 0.000 2.353 562 L HA -0.120 4.218 4.340 -0.004 0.000 0.220 562 L C 1.871 178.756 176.870 0.026 0.000 1.133 562 L CA 0.665 55.528 54.840 0.039 0.000 0.798 562 L CB -0.128 41.945 42.059 0.024 0.000 0.922 562 L HN 0.322 nan 8.230 nan 0.000 0.445 563 L N -0.498 120.744 121.223 0.032 0.000 2.628 563 L HA 0.200 4.538 4.340 -0.004 0.000 0.229 563 L C 1.336 178.227 176.870 0.035 0.000 1.137 563 L CA 0.258 55.102 54.840 0.007 0.000 0.909 563 L CB -0.123 41.908 42.059 -0.046 0.000 1.137 563 L HN 0.423 nan 8.230 nan 0.000 0.470 564 G N 0.956 109.792 108.800 0.059 0.000 2.176 564 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.252 564 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.252 564 G C -0.385 174.569 174.900 0.090 0.000 1.024 564 G CA 0.084 45.221 45.100 0.062 0.000 0.755 564 G HN 0.168 nan 8.290 nan 0.000 0.507 565 L N 1.238 122.549 121.223 0.148 0.000 2.346 565 L HA 0.727 5.064 4.340 -0.004 0.000 0.274 565 L C -1.865 175.152 176.870 0.244 0.000 1.007 565 L CA -2.537 52.433 54.840 0.216 0.000 0.818 565 L CB 1.640 43.889 42.059 0.317 0.000 1.284 565 L HN -0.042 nan 8.230 nan 0.000 0.424 566 P HA 0.057 nan 4.420 nan 0.000 0.276 566 P C -0.918 176.363 177.300 -0.031 0.000 1.230 566 P CA -0.133 63.017 63.100 0.082 0.000 0.776 566 P CB 0.258 31.981 31.700 0.039 0.000 0.888 567 Y N 4.084 124.209 120.300 -0.291 0.000 2.757 567 Y HA -0.010 4.537 4.550 -0.004 0.000 0.344 567 Y C 0.593 176.052 175.900 -0.734 0.000 1.263 567 Y CA 0.520 58.152 58.100 -0.779 0.000 1.493 567 Y CB 0.597 38.783 38.460 -0.457 0.000 1.342 567 Y HN 0.331 nan 8.280 nan 0.000 0.627 568 R N 4.390 123.729 120.500 -1.934 0.000 2.538 568 R HA 0.186 4.524 4.340 -0.004 0.000 0.292 568 R C -1.013 174.541 176.300 -1.243 0.000 1.008 568 R CA -1.022 54.403 56.100 -1.126 0.000 0.896 568 R CB 1.493 31.456 30.300 -0.562 0.000 1.187 568 R HN 0.641 nan 8.270 nan 0.000 0.440 569 E N 3.146 122.916 120.200 -0.716 0.000 2.436 569 E HA -0.029 4.318 4.350 -0.004 0.000 0.262 569 E C -1.629 174.745 176.600 -0.377 0.000 1.063 569 E CA -1.482 54.671 56.400 -0.411 0.000 0.944 569 E CB 0.393 29.980 29.700 -0.188 0.000 0.950 569 E HN 0.300 nan 8.360 nan 0.000 0.444 570 P HA -0.240 nan 4.420 nan 0.000 0.218 570 P C 0.959 178.107 177.300 -0.255 0.000 1.154 570 P CA 2.362 65.325 63.100 -0.229 0.000 0.872 570 P CB 0.108 31.735 31.700 -0.122 0.000 0.790 571 A N -0.517 122.173 122.820 -0.216 0.000 2.121 571 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 571 A C 1.536 178.969 177.584 -0.252 0.000 1.154 571 A CA 1.180 53.096 52.037 -0.202 0.000 0.679 571 A CB -0.839 18.067 19.000 -0.157 0.000 0.795 571 A HN 0.300 nan 8.150 nan 0.000 0.458 572 E N -0.697 119.319 120.200 -0.308 0.000 2.499 572 E HA 0.128 4.476 4.350 -0.004 0.000 0.199 572 E C 0.004 176.343 176.600 -0.435 0.000 1.016 572 E CA -0.186 56.011 56.400 -0.338 0.000 0.933 572 E CB 0.307 29.833 29.700 -0.290 0.000 1.050 572 E HN 0.453 nan 8.360 nan 0.000 0.462 573 R N 0.903 121.100 120.500 -0.505 0.000 2.865 573 R HA 0.129 4.467 4.340 -0.004 0.000 0.370 573 R C 0.034 176.093 176.300 -0.401 0.000 1.168 573 R CA -0.137 55.542 56.100 -0.701 0.000 1.058 573 R CB 0.352 29.923 30.300 -1.215 0.000 1.419 573 R HN 0.008 nan 8.270 nan 0.000 0.580 574 D N 0.603 120.758 120.400 -0.407 0.000 2.269 574 D HA -0.052 4.586 4.640 -0.004 0.000 0.208 574 D C 0.319 176.712 176.300 0.155 0.000 0.963 574 D CA 1.130 54.997 54.000 -0.222 0.000 0.864 574 D CB 0.273 40.809 40.800 -0.440 0.000 0.936 574 D HN 0.312 nan 8.370 nan 0.000 0.505 575 W N 0.000 121.401 121.300 0.169 0.000 2.388 575 W HA 0.000 4.657 4.660 -0.005 0.000 0.303 575 W CA 0.000 57.499 57.345 0.256 0.000 1.226 575 W CB 0.000 29.549 29.460 0.149 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535