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 3c16_1_A DATA FIRST_RESID 376 DATA SEQUENCE DMMFHKIYIQ KHDNVSILFA DIEGFTSLAS QCTAQELVMT LNELFARFDK DATA SEQUENCE LAAENHCLRI KILGDCYYCV SGLPEARADH AHCCVEMGMD MIEAISLVRE DATA SEQUENCE MTGVNVNMRV GIHSGRVHCG VLGLRKWQFD VWSNDVTLAN HMEAGGKAGR DATA SEQUENCE IHITKATLSY LNGDYEVEPG CGGERNAYLK EHSIETFLIL 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 376 D HA 0.000 nan 4.640 nan 0.000 0.175 376 D C 0.000 176.333 176.300 0.055 0.000 2.045 376 D CA 0.000 54.039 54.000 0.065 0.000 0.868 376 D CB 0.000 40.820 40.800 0.034 0.000 0.688 377 M N 0.259 119.882 119.600 0.039 0.000 2.379 377 M HA 0.407 4.887 4.480 -0.000 0.000 0.265 377 M C 1.388 177.676 176.300 -0.021 0.000 1.095 377 M CA 0.608 55.915 55.300 0.013 0.000 1.075 377 M CB 0.557 33.165 32.600 0.013 0.000 1.443 377 M HN -0.007 nan 8.290 nan 0.000 0.519 378 M N -2.203 117.393 119.600 -0.006 0.000 2.817 378 M HA 0.295 4.775 4.480 -0.000 0.000 0.228 378 M C -0.426 175.778 176.300 -0.160 0.000 1.644 378 M CA 0.232 55.490 55.300 -0.071 0.000 1.177 378 M CB 0.662 33.248 32.600 -0.024 0.000 1.302 378 M HN -0.088 nan 8.290 nan 0.000 0.565 379 F N 0.770 120.673 119.950 -0.078 0.000 2.389 379 F HA 0.192 4.719 4.527 0.000 0.000 0.337 379 F C 0.807 176.573 175.800 -0.057 0.000 1.112 379 F CA -0.180 57.778 58.000 -0.070 0.000 1.192 379 F CB 0.431 39.411 39.000 -0.032 0.000 1.185 379 F HN 0.073 nan 8.300 nan 0.000 0.552 380 H N 1.016 120.206 119.070 0.201 0.000 2.836 380 H HA 0.058 4.614 4.556 -0.000 0.000 0.368 380 H C 0.044 175.460 175.328 0.147 0.000 1.164 380 H CA -0.190 55.953 56.048 0.159 0.000 1.425 380 H CB 0.536 30.393 29.762 0.158 0.000 1.414 380 H HN 0.405 nan 8.280 nan 0.000 0.614 381 K N 2.189 122.757 120.400 0.280 0.000 2.416 381 K HA 0.070 4.389 4.320 -0.000 0.000 0.283 381 K C -0.966 175.656 176.600 0.036 0.000 1.037 381 K CA -0.398 55.931 56.287 0.069 0.000 0.995 381 K CB 0.137 32.624 32.500 -0.021 0.000 0.938 381 K HN 0.367 nan 8.250 nan 0.000 0.475 382 I N 3.083 123.592 120.570 -0.101 0.000 2.331 382 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 382 I C -0.957 175.041 176.117 -0.199 0.000 0.998 382 I CA -0.520 60.738 61.300 -0.070 0.000 1.267 382 I CB 0.631 38.577 38.000 -0.089 0.000 1.386 382 I HN 0.367 nan 8.210 nan 0.000 0.476 383 Y N 6.970 127.228 120.300 -0.071 0.000 2.888 383 Y HA 0.702 5.251 4.550 -0.000 0.000 0.341 383 Y C -0.298 175.577 175.900 -0.041 0.000 1.241 383 Y CA -0.528 57.524 58.100 -0.081 0.000 1.440 383 Y CB -0.117 38.202 38.460 -0.236 0.000 1.517 383 Y HN 0.473 nan 8.280 nan 0.000 0.518 384 I N 1.530 122.153 120.570 0.088 0.000 2.827 384 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 384 I C -1.173 175.025 176.117 0.135 0.000 1.235 384 I CA -0.984 60.403 61.300 0.146 0.000 1.021 384 I CB 2.652 40.699 38.000 0.078 0.000 1.259 384 I HN 0.225 nan 8.210 nan 0.000 0.427 385 Q N 3.451 123.394 119.800 0.239 0.000 2.391 385 Q HA 0.497 4.837 4.340 -0.000 0.000 0.279 385 Q C -1.502 174.679 176.000 0.302 0.000 1.028 385 Q CA -1.190 54.739 55.803 0.210 0.000 0.836 385 Q CB 2.664 31.497 28.738 0.158 0.000 1.414 385 Q HN 0.453 nan 8.270 nan 0.000 0.397 386 K N 1.366 121.863 120.400 0.161 0.000 2.270 386 K HA 0.205 4.525 4.320 -0.000 0.000 0.276 386 K C -1.096 175.347 176.600 -0.262 0.000 1.023 386 K CA -0.182 56.115 56.287 0.017 0.000 0.955 386 K CB 0.584 33.081 32.500 -0.005 0.000 0.975 386 K HN 0.650 nan 8.250 nan 0.000 0.471 387 H N 2.890 121.913 119.070 -0.078 0.000 3.240 387 H HA 0.126 4.682 4.556 -0.000 0.000 0.326 387 H C -0.990 174.269 175.328 -0.115 0.000 1.015 387 H CA -0.733 55.273 56.048 -0.071 0.000 1.504 387 H CB 1.211 30.947 29.762 -0.043 0.000 1.754 387 H HN 0.700 nan 8.280 nan 0.000 0.505 388 D N 1.435 121.811 120.400 -0.040 0.000 2.411 388 D HA 0.049 4.688 4.640 -0.000 0.000 0.251 388 D C 0.526 176.730 176.300 -0.160 0.000 1.201 388 D CA -0.100 53.855 54.000 -0.076 0.000 0.996 388 D CB 0.840 41.608 40.800 -0.053 0.000 1.101 388 D HN 0.568 nan 8.370 nan 0.000 0.504 389 N N -0.492 118.076 118.700 -0.220 0.000 2.725 389 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 389 N C -0.336 174.542 175.510 -1.054 0.000 1.031 389 N CA 0.377 53.095 53.050 -0.552 0.000 0.720 389 N CB -1.406 36.858 38.487 -0.372 0.000 0.930 389 N HN 0.226 nan 8.380 nan 0.000 0.543 390 V N -3.358 116.190 119.914 -0.611 0.000 2.960 390 V HA 0.835 4.955 4.120 -0.000 0.000 0.315 390 V C 0.237 176.235 176.094 -0.160 0.000 1.087 390 V CA -0.766 61.298 62.300 -0.394 0.000 0.982 390 V CB 2.507 34.214 31.823 -0.193 0.000 1.039 390 V HN 0.086 nan 8.190 nan 0.000 0.437 391 S N 2.986 118.683 115.700 -0.005 0.000 2.605 391 S HA 0.743 5.213 4.470 -0.000 0.000 0.308 391 S C -0.681 173.931 174.600 0.020 0.000 1.113 391 S CA -0.257 57.948 58.200 0.009 0.000 1.049 391 S CB 1.062 64.272 63.200 0.017 0.000 1.001 391 S HN 0.661 nan 8.310 nan 0.000 0.480 392 I N 3.275 123.882 120.570 0.061 0.000 2.306 392 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 392 I C -0.328 175.900 176.117 0.185 0.000 1.036 392 I CA -0.261 61.114 61.300 0.125 0.000 1.221 392 I CB 0.837 38.962 38.000 0.209 0.000 1.385 392 I HN 0.488 nan 8.210 nan 0.000 0.472 393 L N 6.604 127.884 121.223 0.095 0.000 2.292 393 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 393 L C -1.275 175.636 176.870 0.069 0.000 1.065 393 L CA -0.059 54.843 54.840 0.104 0.000 0.806 393 L CB 0.611 42.690 42.059 0.032 0.000 1.175 393 L HN 0.359 nan 8.230 nan 0.000 0.431 394 F N 3.725 123.722 119.950 0.078 0.000 2.540 394 F HA 0.746 5.273 4.527 -0.001 0.000 0.317 394 F C -0.081 175.766 175.800 0.077 0.000 1.104 394 F CA -0.405 57.639 58.000 0.074 0.000 0.913 394 F CB 2.185 41.179 39.000 -0.010 0.000 1.170 394 F HN 0.495 nan 8.300 nan 0.000 0.450 395 A N 3.125 126.099 122.820 0.256 0.000 2.408 395 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 395 A C -1.804 175.916 177.584 0.227 0.000 1.040 395 A CA -0.509 51.654 52.037 0.209 0.000 0.707 395 A CB 1.596 20.692 19.000 0.161 0.000 1.235 395 A HN 0.684 nan 8.150 nan 0.000 0.418 396 D N 0.654 121.164 120.400 0.184 0.000 2.533 396 D HA 0.713 5.353 4.640 -0.000 0.000 0.247 396 D C -0.934 175.462 176.300 0.161 0.000 1.056 396 D CA -0.313 53.782 54.000 0.157 0.000 1.054 396 D CB 1.495 42.352 40.800 0.096 0.000 1.400 396 D HN 0.431 nan 8.370 nan 0.000 0.533 397 I N 1.604 122.259 120.570 0.142 0.000 2.328 397 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 397 I C -0.215 175.993 176.117 0.152 0.000 1.012 397 I CA -0.716 60.683 61.300 0.166 0.000 1.195 397 I CB 1.567 39.693 38.000 0.210 0.000 1.350 397 I HN 0.272 nan 8.210 nan 0.000 0.464 398 E N 4.821 125.098 120.200 0.128 0.000 2.316 398 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 398 E C 0.694 177.365 176.600 0.119 0.000 1.029 398 E CA 0.498 56.964 56.400 0.109 0.000 0.871 398 E CB 0.751 30.501 29.700 0.083 0.000 1.022 398 E HN 0.786 nan 8.360 nan 0.000 0.418 399 G N 4.322 113.194 108.800 0.120 0.000 2.368 399 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.290 399 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.290 399 G C 0.051 175.034 174.900 0.139 0.000 1.098 399 G CA 0.272 45.432 45.100 0.101 0.000 1.073 399 G HN 0.569 nan 8.290 nan 0.000 0.511 400 F N 0.424 120.391 119.950 0.029 0.000 2.317 400 F HA 0.117 4.644 4.527 -0.000 0.000 0.293 400 F C 2.334 178.144 175.800 0.018 0.000 1.085 400 F CA 2.053 60.070 58.000 0.027 0.000 1.390 400 F CB 0.116 39.144 39.000 0.046 0.000 1.077 400 F HN 0.183 nan 8.300 nan 0.000 0.517 401 T N -0.603 113.921 114.554 -0.050 0.000 2.942 401 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 401 T C 2.187 176.807 174.700 -0.133 0.000 1.062 401 T CA 1.178 63.190 62.100 -0.147 0.000 1.139 401 T CB -0.618 68.253 68.868 0.004 0.000 0.883 401 T HN 0.387 nan 8.240 nan 0.000 0.468 402 S N 1.707 117.366 115.700 -0.068 0.000 2.423 402 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 402 S C 1.959 176.509 174.600 -0.083 0.000 1.014 402 S CA 0.414 58.582 58.200 -0.055 0.000 0.965 402 S CB -0.600 62.590 63.200 -0.016 0.000 0.785 402 S HN 0.303 nan 8.310 nan 0.000 0.495 403 L N 1.885 123.036 121.223 -0.120 0.000 2.095 403 L HA 0.322 4.662 4.340 -0.000 0.000 0.204 403 L C 2.685 179.437 176.870 -0.197 0.000 1.080 403 L CA 1.451 56.208 54.840 -0.138 0.000 0.759 403 L CB -1.034 40.948 42.059 -0.128 0.000 0.914 403 L HN 0.311 nan 8.230 nan 0.000 0.439 404 A N -1.390 121.236 122.820 -0.323 0.000 1.986 404 A HA -0.263 4.056 4.320 -0.000 0.000 0.220 404 A C 2.524 180.004 177.584 -0.174 0.000 1.171 404 A CA 1.969 53.816 52.037 -0.315 0.000 0.640 404 A CB -1.081 17.652 19.000 -0.446 0.000 0.811 404 A HN 0.540 nan 8.150 nan 0.000 0.451 405 S N -1.222 114.396 115.700 -0.136 0.000 2.383 405 S HA -0.168 4.301 4.470 -0.000 0.000 0.227 405 S C 2.133 176.691 174.600 -0.069 0.000 1.026 405 S CA 1.529 59.678 58.200 -0.085 0.000 0.981 405 S CB -0.301 62.861 63.200 -0.064 0.000 0.818 405 S HN 0.622 nan 8.310 nan 0.000 0.472 406 Q N 0.997 120.753 119.800 -0.074 0.000 1.969 406 Q HA 0.045 4.385 4.340 -0.000 0.000 0.198 406 Q C 1.925 177.891 176.000 -0.057 0.000 0.978 406 Q CA 1.139 56.908 55.803 -0.058 0.000 0.830 406 Q CB -1.452 27.253 28.738 -0.054 0.000 0.896 406 Q HN 0.814 nan 8.270 nan 0.000 0.431 407 C N 1.400 120.658 119.300 -0.070 0.000 2.470 407 C HA 0.661 5.121 4.460 -0.000 0.000 0.350 407 C C 1.070 176.023 174.990 -0.061 0.000 1.341 407 C CA -0.646 58.335 59.018 -0.062 0.000 2.440 407 C CB 0.131 27.830 27.740 -0.069 0.000 2.295 407 C HN 0.520 nan 8.230 nan 0.000 0.645 408 T N -1.761 112.764 114.554 -0.049 0.000 2.927 408 T HA 0.571 4.920 4.350 -0.000 0.000 0.281 408 T C 1.182 175.858 174.700 -0.040 0.000 0.998 408 T CA -0.001 62.074 62.100 -0.041 0.000 1.019 408 T CB 1.187 70.038 68.868 -0.029 0.000 1.061 408 T HN 1.526 nan 8.240 nan 0.000 0.518 409 A N 0.786 123.588 122.820 -0.030 0.000 1.929 409 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 409 A C 2.348 179.923 177.584 -0.014 0.000 1.211 409 A CA 2.369 54.395 52.037 -0.019 0.000 0.657 409 A CB -1.201 17.794 19.000 -0.008 0.000 0.827 409 A HN 0.929 nan 8.150 nan 0.000 0.462 410 Q N -1.807 117.983 119.800 -0.015 0.000 2.062 410 Q HA -0.117 4.223 4.340 -0.000 0.000 0.196 410 Q C 2.184 178.171 176.000 -0.023 0.000 0.967 410 Q CA 1.071 56.865 55.803 -0.014 0.000 0.832 410 Q CB -0.184 28.547 28.738 -0.012 0.000 0.899 410 Q HN 0.846 nan 8.270 nan 0.000 0.442 411 E N 0.697 120.879 120.200 -0.030 0.000 2.219 411 E HA -0.227 4.122 4.350 -0.000 0.000 0.198 411 E C 1.875 178.444 176.600 -0.051 0.000 0.998 411 E CA 0.581 56.958 56.400 -0.040 0.000 0.818 411 E CB 0.090 29.765 29.700 -0.041 0.000 0.741 411 E HN 0.133 nan 8.360 nan 0.000 0.477 412 L N -0.197 120.995 121.223 -0.051 0.000 2.023 412 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 412 L C 2.207 179.052 176.870 -0.043 0.000 1.073 412 L CA 1.246 56.050 54.840 -0.059 0.000 0.745 412 L CB -0.396 41.623 42.059 -0.068 0.000 0.900 412 L HN -0.011 nan 8.230 nan 0.000 0.435 413 V N -0.404 119.498 119.914 -0.020 0.000 2.407 413 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 413 V C 2.593 178.663 176.094 -0.040 0.000 1.055 413 V CA 2.183 64.478 62.300 -0.009 0.000 1.049 413 V CB -0.710 31.120 31.823 0.012 0.000 0.662 413 V HN 0.455 nan 8.190 nan 0.000 0.455 414 M N 0.093 119.665 119.600 -0.046 0.000 2.086 414 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 414 M C 2.306 178.550 176.300 -0.094 0.000 1.067 414 M CA 2.367 57.632 55.300 -0.058 0.000 1.116 414 M CB -0.678 31.894 32.600 -0.047 0.000 1.348 414 M HN 0.438 nan 8.290 nan 0.000 0.407 415 T N 0.611 115.101 114.554 -0.107 0.000 2.867 415 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 415 T C 1.672 176.221 174.700 -0.253 0.000 1.057 415 T CA 0.962 62.971 62.100 -0.151 0.000 1.136 415 T CB -0.272 68.521 68.868 -0.125 0.000 0.874 415 T HN 0.240 nan 8.240 nan 0.000 0.466 416 L N 1.437 122.512 121.223 -0.246 0.000 2.044 416 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 416 L C 2.337 178.924 176.870 -0.470 0.000 1.075 416 L CA 1.413 55.995 54.840 -0.431 0.000 0.747 416 L CB -0.437 41.511 42.059 -0.185 0.000 0.903 416 L HN 0.156 nan 8.230 nan 0.000 0.435 417 N N -0.505 118.080 118.700 -0.190 0.000 2.188 417 N HA -0.259 4.481 4.740 -0.000 0.000 0.184 417 N C 1.853 177.295 175.510 -0.113 0.000 1.018 417 N CA 1.545 54.547 53.050 -0.080 0.000 0.858 417 N CB -0.007 38.466 38.487 -0.022 0.000 0.989 417 N HN 0.392 nan 8.380 nan 0.000 0.426 418 E N -0.703 119.401 120.200 -0.159 0.000 2.077 418 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 418 E C 1.794 178.264 176.600 -0.217 0.000 0.989 418 E CA 0.809 57.122 56.400 -0.146 0.000 0.800 418 E CB -0.148 29.474 29.700 -0.130 0.000 0.746 418 E HN 0.350 nan 8.360 nan 0.000 0.452 419 L N -0.326 120.656 121.223 -0.400 0.000 2.072 419 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 419 L C 1.627 178.103 176.870 -0.657 0.000 1.079 419 L CA 1.530 55.991 54.840 -0.633 0.000 0.752 419 L CB -0.278 41.247 42.059 -0.890 0.000 0.906 419 L HN 0.142 nan 8.230 nan 0.000 0.436 420 F N -0.501 119.200 119.950 -0.416 0.000 2.615 420 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 420 F C 2.400 178.189 175.800 -0.018 0.000 1.124 420 F CA 0.274 58.142 58.000 -0.221 0.000 1.451 420 F CB -1.570 37.423 39.000 -0.012 0.000 1.103 420 F HN 0.168 nan 8.300 nan 0.000 0.569 421 A N 0.285 123.173 122.820 0.113 0.000 1.897 421 A HA -0.143 4.176 4.320 -0.000 0.000 0.215 421 A C 2.318 179.951 177.584 0.081 0.000 1.181 421 A CA 1.436 53.527 52.037 0.089 0.000 0.620 421 A CB -0.545 18.478 19.000 0.037 0.000 0.821 421 A HN 0.213 nan 8.150 nan 0.000 0.443 422 R N -0.709 119.811 120.500 0.033 0.000 2.083 422 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 422 R C 1.653 178.075 176.300 0.204 0.000 1.137 422 R CA 1.950 58.091 56.100 0.068 0.000 0.951 422 R CB -0.952 29.351 30.300 0.005 0.000 0.851 422 R HN 0.379 nan 8.270 nan 0.000 0.434 423 F N 1.345 121.272 119.950 -0.037 0.000 2.126 423 F HA -0.151 4.376 4.527 0.000 0.000 0.299 423 F C 1.982 177.770 175.800 -0.020 0.000 1.096 423 F CA 1.525 59.434 58.000 -0.151 0.000 1.255 423 F CB -1.008 37.674 39.000 -0.531 0.000 0.997 423 F HN 0.130 nan 8.300 nan 0.000 0.479 424 D N 0.087 120.654 120.400 0.279 0.000 2.123 424 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 424 D C 2.231 178.597 176.300 0.109 0.000 0.992 424 D CA 1.207 55.334 54.000 0.212 0.000 0.833 424 D CB -0.218 40.682 40.800 0.167 0.000 0.954 424 D HN 0.239 nan 8.370 nan 0.000 0.455 425 K N -0.000 120.451 120.400 0.086 0.000 2.002 425 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 425 K C 2.307 178.916 176.600 0.015 0.000 1.048 425 K CA 0.710 57.021 56.287 0.039 0.000 0.930 425 K CB -0.255 32.266 32.500 0.036 0.000 0.714 425 K HN 0.129 nan 8.250 nan 0.000 0.438 426 L N 0.695 121.933 121.223 0.025 0.000 2.079 426 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 426 L C 2.571 179.418 176.870 -0.039 0.000 1.081 426 L CA 1.328 56.159 54.840 -0.016 0.000 0.752 426 L CB -0.629 41.411 42.059 -0.031 0.000 0.896 426 L HN 0.224 nan 8.230 nan 0.000 0.433 427 A N -0.049 122.768 122.820 -0.005 0.000 1.933 427 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 427 A C 2.542 180.093 177.584 -0.055 0.000 1.175 427 A CA 1.787 53.818 52.037 -0.010 0.000 0.628 427 A CB -0.730 18.299 19.000 0.048 0.000 0.814 427 A HN 0.402 nan 8.150 nan 0.000 0.444 428 A N -0.175 122.613 122.820 -0.054 0.000 1.930 428 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 428 A C 1.899 179.381 177.584 -0.169 0.000 1.175 428 A CA 1.571 53.560 52.037 -0.081 0.000 0.627 428 A CB -0.435 18.536 19.000 -0.049 0.000 0.815 428 A HN 0.649 nan 8.150 nan 0.000 0.443 429 E N 0.326 120.420 120.200 -0.175 0.000 2.015 429 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 429 E C 0.620 176.924 176.600 -0.494 0.000 0.991 429 E CA 1.003 57.241 56.400 -0.269 0.000 0.802 429 E CB -0.241 29.374 29.700 -0.141 0.000 0.759 429 E HN 0.419 nan 8.360 nan 0.000 0.447 430 N N 1.404 119.946 118.700 -0.264 0.000 2.523 430 N HA -0.054 4.685 4.740 -0.000 0.000 0.208 430 N C -0.691 174.770 175.510 -0.082 0.000 1.313 430 N CA 0.434 53.387 53.050 -0.162 0.000 0.853 430 N CB -0.309 38.148 38.487 -0.049 0.000 1.090 430 N HN 0.272 nan 8.380 nan 0.000 0.463 431 H N -2.568 116.501 119.070 -0.001 0.000 2.731 431 H HA -0.193 4.363 4.556 0.000 0.000 0.305 431 H C -0.215 175.100 175.328 -0.023 0.000 1.132 431 H CA 0.423 56.465 56.048 -0.009 0.000 1.148 431 H CB -2.240 27.525 29.762 0.005 0.000 1.379 431 H HN 0.292 nan 8.280 nan 0.000 0.398 432 C N 1.112 120.424 119.300 0.020 0.000 2.341 432 C HA 0.499 4.959 4.460 -0.000 0.000 0.338 432 C C 1.037 175.994 174.990 -0.054 0.000 1.257 432 C CA -0.916 58.093 59.018 -0.015 0.000 1.883 432 C CB 1.199 28.924 27.740 -0.026 0.000 2.334 432 C HN 0.403 nan 8.230 nan 0.000 0.524 433 L N 4.994 126.165 121.223 -0.087 0.000 2.255 433 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 433 L C 0.535 177.295 176.870 -0.183 0.000 1.046 433 L CA 0.113 54.870 54.840 -0.138 0.000 0.816 433 L CB 0.015 41.969 42.059 -0.174 0.000 1.197 433 L HN 0.587 nan 8.230 nan 0.000 0.427 434 R N 4.465 124.839 120.500 -0.211 0.000 2.537 434 R HA 0.109 4.448 4.340 -0.000 0.000 0.280 434 R C 0.406 176.470 176.300 -0.393 0.000 1.058 434 R CA 0.051 55.939 56.100 -0.354 0.000 1.057 434 R CB 0.600 30.711 30.300 -0.316 0.000 0.973 434 R HN 0.718 nan 8.270 nan 0.000 0.438 435 I N 2.625 122.814 120.570 -0.634 0.000 3.284 435 I HA 0.101 4.271 4.170 -0.000 0.000 0.231 435 I C 0.500 176.249 176.117 -0.612 0.000 1.041 435 I CA 0.961 61.889 61.300 -0.620 0.000 1.478 435 I CB -0.702 36.725 38.000 -0.955 0.000 1.340 435 I HN 0.463 nan 8.210 nan 0.000 0.449 436 K N 0.079 119.919 120.400 -0.934 0.000 2.480 436 K HA 0.634 4.954 4.320 -0.000 0.000 0.258 436 K C -1.234 175.084 176.600 -0.470 0.000 0.990 436 K CA -0.629 55.362 56.287 -0.494 0.000 0.857 436 K CB 3.112 35.492 32.500 -0.201 0.000 1.384 436 K HN -0.007 nan 8.250 nan 0.000 0.446 437 I N 2.836 123.254 120.570 -0.253 0.000 2.382 437 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 437 I C -0.694 175.389 176.117 -0.057 0.000 1.002 437 I CA -0.521 60.651 61.300 -0.213 0.000 1.135 437 I CB 0.983 38.852 38.000 -0.217 0.000 1.288 437 I HN 0.268 nan 8.210 nan 0.000 0.448 438 L N 7.166 128.381 121.223 -0.012 0.000 2.417 438 L HA 0.432 4.772 4.340 -0.000 0.000 0.258 438 L C 1.187 178.063 176.870 0.010 0.000 1.088 438 L CA -0.198 54.658 54.840 0.026 0.000 0.975 438 L CB 0.305 42.398 42.059 0.056 0.000 1.341 438 L HN 0.990 nan 8.230 nan 0.000 0.431 439 G N 2.555 111.375 108.800 0.033 0.000 2.815 439 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.326 439 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.326 439 G C 0.673 175.589 174.900 0.027 0.000 1.191 439 G CA 0.602 45.715 45.100 0.022 0.000 0.965 439 G HN 0.746 nan 8.290 nan 0.000 0.564 440 D N 0.596 120.882 120.400 -0.191 0.000 2.368 440 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 440 D C 0.585 176.914 176.300 0.049 0.000 1.112 440 D CA 0.587 54.489 54.000 -0.162 0.000 0.834 440 D CB -0.333 39.974 40.800 -0.823 0.000 0.953 440 D HN 0.593 nan 8.370 nan 0.000 0.505 441 C N 1.534 120.850 119.300 0.027 0.000 2.264 441 C HA 0.536 4.996 4.460 -0.000 0.000 0.324 441 C C -1.035 173.974 174.990 0.032 0.000 1.267 441 C CA -0.748 58.314 59.018 0.074 0.000 1.618 441 C CB -1.171 26.613 27.740 0.074 0.000 2.278 441 C HN 0.327 nan 8.230 nan 0.000 0.499 442 Y N 6.757 127.001 120.300 -0.093 0.000 2.352 442 Y HA 0.679 5.228 4.550 -0.001 0.000 0.339 442 Y C -0.738 175.090 175.900 -0.120 0.000 0.992 442 Y CA -0.560 57.407 58.100 -0.222 0.000 1.100 442 Y CB 0.993 39.319 38.460 -0.222 0.000 1.192 442 Y HN 0.760 nan 8.280 nan 0.000 0.458 443 Y N 5.357 125.206 120.300 -0.752 0.000 2.401 443 Y HA 0.624 5.173 4.550 -0.001 0.000 0.330 443 Y C -1.091 174.378 175.900 -0.718 0.000 1.071 443 Y CA -1.818 55.801 58.100 -0.802 0.000 1.049 443 Y CB -0.021 37.556 38.460 -1.472 0.000 1.239 443 Y HN 0.806 nan 8.280 nan 0.000 0.437 444 C N 2.219 121.228 119.300 -0.486 0.000 2.768 444 C HA 0.964 5.423 4.460 -0.000 0.000 0.411 444 C C -0.311 174.558 174.990 -0.202 0.000 1.793 444 C CA -0.945 57.850 59.018 -0.372 0.000 1.747 444 C CB 1.405 29.020 27.740 -0.208 0.000 2.128 444 C HN 1.302 nan 8.230 nan 0.000 0.472 445 V N 0.928 120.763 119.914 -0.132 0.000 2.739 445 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 445 V C -0.346 175.719 176.094 -0.048 0.000 1.199 445 V CA 0.321 62.582 62.300 -0.064 0.000 0.931 445 V CB 1.402 33.195 31.823 -0.050 0.000 1.052 445 V HN 1.365 nan 8.190 nan 0.000 0.441 446 S N 4.503 120.192 115.700 -0.018 0.000 2.617 446 S HA 0.682 5.152 4.470 -0.000 0.000 0.269 446 S C 1.277 175.875 174.600 -0.003 0.000 1.292 446 S CA 1.041 59.246 58.200 0.008 0.000 1.010 446 S CB 1.222 64.448 63.200 0.042 0.000 0.944 446 S HN 2.676 nan 8.310 nan 0.000 0.536 447 G N 1.263 110.061 108.800 -0.003 0.000 2.175 447 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.244 447 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.244 447 G C -0.251 174.594 174.900 -0.092 0.000 0.982 447 G CA 0.298 45.359 45.100 -0.064 0.000 0.641 447 G HN 0.675 nan 8.290 nan 0.000 0.527 448 L N 0.281 121.450 121.223 -0.090 0.000 2.371 448 L HA 0.488 4.827 4.340 -0.000 0.000 0.262 448 L C -1.180 175.618 176.870 -0.119 0.000 1.006 448 L CA -2.004 52.753 54.840 -0.138 0.000 0.818 448 L CB 2.489 44.455 42.059 -0.154 0.000 1.354 448 L HN -0.100 nan 8.230 nan 0.000 0.415 449 P HA -0.031 nan 4.420 nan 0.000 0.222 449 P C -0.014 177.211 177.300 -0.124 0.000 1.153 449 P CA 0.865 63.855 63.100 -0.182 0.000 0.798 449 P CB 0.757 32.350 31.700 -0.177 0.000 0.796 450 E N -0.517 119.643 120.200 -0.066 0.000 2.256 450 E HA 0.539 4.888 4.350 -0.000 0.000 0.267 450 E C -0.653 175.938 176.600 -0.016 0.000 0.892 450 E CA -1.093 55.299 56.400 -0.013 0.000 0.775 450 E CB 2.181 31.879 29.700 -0.004 0.000 1.207 450 E HN -0.063 nan 8.360 nan 0.000 0.420 451 A N 3.246 126.071 122.820 0.008 0.000 2.583 451 A HA 0.118 4.438 4.320 -0.000 0.000 0.231 451 A C 0.031 177.603 177.584 -0.019 0.000 1.065 451 A CA 0.710 52.739 52.037 -0.015 0.000 0.760 451 A CB 0.286 19.284 19.000 -0.004 0.000 1.001 451 A HN 0.668 nan 8.150 nan 0.000 0.509 452 R N 0.701 121.190 120.500 -0.019 0.000 2.536 452 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 452 R C 0.306 176.677 176.300 0.118 0.000 1.113 452 R CA 0.064 56.179 56.100 0.025 0.000 0.948 452 R CB 1.358 31.668 30.300 0.016 0.000 1.237 452 R HN 0.881 nan 8.270 nan 0.000 0.441 453 A N 2.485 125.377 122.820 0.119 0.000 2.169 453 A HA 0.007 4.326 4.320 -0.000 0.000 0.212 453 A C 0.855 178.545 177.584 0.178 0.000 1.153 453 A CA 0.824 52.972 52.037 0.184 0.000 0.756 453 A CB 0.065 19.143 19.000 0.130 0.000 0.813 453 A HN 0.780 nan 8.150 nan 0.000 0.471 454 D N -0.516 119.970 120.400 0.145 0.000 2.349 454 D HA -0.044 4.596 4.640 -0.000 0.000 0.215 454 D C 1.426 177.722 176.300 -0.007 0.000 1.016 454 D CA 0.934 55.053 54.000 0.199 0.000 0.870 454 D CB -0.145 40.739 40.800 0.140 0.000 0.917 454 D HN 0.876 nan 8.370 nan 0.000 0.524 455 H N 0.573 119.599 119.070 -0.073 0.000 2.400 455 H HA -0.160 4.395 4.556 -0.001 0.000 0.295 455 H C 1.865 177.092 175.328 -0.167 0.000 1.118 455 H CA 1.930 57.901 56.048 -0.128 0.000 1.256 455 H CB -0.305 29.343 29.762 -0.191 0.000 1.365 455 H HN 0.055 nan 8.280 nan 0.000 0.502 456 A N 1.189 123.527 122.820 -0.804 0.000 1.840 456 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 456 A C 2.043 179.445 177.584 -0.304 0.000 1.198 456 A CA 1.379 53.087 52.037 -0.549 0.000 0.608 456 A CB -1.009 17.616 19.000 -0.625 0.000 0.839 456 A HN 0.743 nan 8.150 nan 0.000 0.443 457 H N -0.927 118.115 119.070 -0.045 0.000 2.422 457 H HA -0.152 4.403 4.556 -0.001 0.000 0.298 457 H C 2.150 177.509 175.328 0.053 0.000 1.098 457 H CA 1.255 57.348 56.048 0.075 0.000 1.315 457 H CB -0.571 29.272 29.762 0.134 0.000 1.382 457 H HN 0.509 nan 8.280 nan 0.000 0.523 458 C N 0.001 119.375 119.300 0.125 0.000 2.436 458 C HA -0.171 4.288 4.460 -0.000 0.000 0.277 458 C C 2.987 177.997 174.990 0.033 0.000 1.241 458 C CA 0.768 59.850 59.018 0.107 0.000 1.721 458 C CB -0.801 27.013 27.740 0.123 0.000 2.043 458 C HN 0.728 nan 8.230 nan 0.000 0.472 459 C N 0.589 119.885 119.300 -0.008 0.000 2.413 459 C HA -0.087 4.373 4.460 -0.000 0.000 0.276 459 C C 2.710 177.662 174.990 -0.063 0.000 1.248 459 C CA 1.062 60.062 59.018 -0.030 0.000 1.742 459 C CB -1.444 26.280 27.740 -0.026 0.000 2.017 459 C HN 0.547 nan 8.230 nan 0.000 0.481 460 V N 0.876 120.723 119.914 -0.112 0.000 2.295 460 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 460 V C 2.572 178.558 176.094 -0.181 0.000 1.049 460 V CA 1.928 64.083 62.300 -0.243 0.000 1.024 460 V CB -0.699 30.796 31.823 -0.548 0.000 0.648 460 V HN 0.465 nan 8.190 nan 0.000 0.447 461 E N -0.579 119.586 120.200 -0.059 0.000 2.204 461 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 461 E C 1.948 178.537 176.600 -0.018 0.000 0.989 461 E CA 1.209 57.621 56.400 0.020 0.000 0.824 461 E CB -0.314 29.447 29.700 0.102 0.000 0.756 461 E HN 0.571 nan 8.360 nan 0.000 0.477 462 M N 0.050 119.625 119.600 -0.040 0.000 2.064 462 M HA 0.001 4.480 4.480 -0.000 0.000 0.260 462 M C 2.099 178.331 176.300 -0.112 0.000 1.073 462 M CA 2.169 57.425 55.300 -0.073 0.000 1.124 462 M CB -0.968 31.595 32.600 -0.062 0.000 1.326 462 M HN 0.030 nan 8.290 nan 0.000 0.410 463 G N 0.388 109.131 108.800 -0.095 0.000 2.442 463 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 463 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 463 G C 1.508 176.363 174.900 -0.075 0.000 1.141 463 G CA 1.282 46.328 45.100 -0.091 0.000 0.763 463 G HN 0.462 nan 8.290 nan 0.000 0.554 464 M N 0.791 120.356 119.600 -0.058 0.000 2.082 464 M HA -0.091 4.389 4.480 -0.000 0.000 0.258 464 M C 2.175 178.461 176.300 -0.024 0.000 1.071 464 M CA 1.560 56.846 55.300 -0.024 0.000 1.103 464 M CB -0.941 31.660 32.600 0.000 0.000 1.307 464 M HN 0.128 nan 8.290 nan 0.000 0.409 465 D N 0.036 120.413 120.400 -0.038 0.000 2.182 465 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 465 D C 1.998 178.261 176.300 -0.062 0.000 0.986 465 D CA 1.241 55.218 54.000 -0.038 0.000 0.847 465 D CB -0.192 40.580 40.800 -0.046 0.000 0.942 465 D HN 0.411 nan 8.370 nan 0.000 0.467 466 M N -0.239 119.266 119.600 -0.157 0.000 2.156 466 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 466 M C 2.234 178.521 176.300 -0.023 0.000 1.067 466 M CA 0.938 56.077 55.300 -0.268 0.000 1.131 466 M CB -0.062 32.221 32.600 -0.529 0.000 1.368 466 M HN -0.042 nan 8.290 nan 0.000 0.416 467 I N -0.395 120.170 120.570 -0.008 0.000 2.493 467 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 467 I C 2.571 178.721 176.117 0.055 0.000 1.160 467 I CA 0.879 62.205 61.300 0.043 0.000 1.445 467 I CB -0.401 37.619 38.000 0.032 0.000 1.086 467 I HN 0.309 nan 8.210 nan 0.000 0.433 468 E N 1.222 121.447 120.200 0.041 0.000 2.112 468 E HA -0.127 4.222 4.350 -0.000 0.000 0.190 468 E C 2.301 178.941 176.600 0.068 0.000 0.979 468 E CA 1.238 57.665 56.400 0.046 0.000 0.814 468 E CB 0.104 29.824 29.700 0.032 0.000 0.762 468 E HN 0.450 nan 8.360 nan 0.000 0.460 469 A N 0.835 123.718 122.820 0.105 0.000 1.969 469 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 469 A C 2.155 179.832 177.584 0.155 0.000 1.169 469 A CA 0.832 52.967 52.037 0.164 0.000 0.635 469 A CB -0.376 18.811 19.000 0.312 0.000 0.810 469 A HN 0.281 nan 8.150 nan 0.000 0.445 470 I N -0.249 120.428 120.570 0.177 0.000 2.439 470 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 470 I C 2.376 178.527 176.117 0.057 0.000 1.139 470 I CA 1.536 62.904 61.300 0.113 0.000 1.438 470 I CB -0.099 37.993 38.000 0.153 0.000 1.085 470 I HN 0.237 nan 8.210 nan 0.000 0.427 471 S N 0.983 116.718 115.700 0.058 0.000 2.359 471 S HA -0.245 4.224 4.470 -0.000 0.000 0.222 471 S C 1.932 176.546 174.600 0.022 0.000 1.038 471 S CA 2.125 60.348 58.200 0.038 0.000 1.051 471 S CB -0.843 62.379 63.200 0.037 0.000 0.944 471 S HN 0.461 nan 8.310 nan 0.000 0.433 472 L N 1.215 122.450 121.223 0.020 0.000 2.079 472 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 472 L C 2.309 179.175 176.870 -0.006 0.000 1.081 472 L CA 0.886 55.730 54.840 0.007 0.000 0.752 472 L CB -0.779 41.285 42.059 0.008 0.000 0.896 472 L HN 0.199 nan 8.230 nan 0.000 0.433 473 V N -0.453 119.453 119.914 -0.014 0.000 2.719 473 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 473 V C 2.598 178.674 176.094 -0.030 0.000 1.065 473 V CA 1.379 63.657 62.300 -0.038 0.000 1.086 473 V CB -0.688 31.090 31.823 -0.075 0.000 0.700 473 V HN 0.456 nan 8.190 nan 0.000 0.467 474 R N 0.564 121.057 120.500 -0.012 0.000 2.073 474 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 474 R C 2.134 178.431 176.300 -0.005 0.000 1.120 474 R CA 1.422 57.520 56.100 -0.004 0.000 0.967 474 R CB -0.138 30.169 30.300 0.013 0.000 0.862 474 R HN 0.440 nan 8.270 nan 0.000 0.436 475 E N 0.530 120.729 120.200 -0.002 0.000 2.204 475 E HA -0.213 4.136 4.350 -0.000 0.000 0.195 475 E C 1.803 178.398 176.600 -0.008 0.000 0.990 475 E CA 1.080 57.478 56.400 -0.002 0.000 0.821 475 E CB -0.172 29.529 29.700 0.001 0.000 0.750 475 E HN 0.409 nan 8.360 nan 0.000 0.477 476 M N 0.044 119.635 119.600 -0.014 0.000 2.394 476 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 476 M C 1.583 177.869 176.300 -0.023 0.000 1.073 476 M CA 1.117 56.405 55.300 -0.020 0.000 1.111 476 M CB 0.263 32.847 32.600 -0.027 0.000 1.401 476 M HN -0.025 nan 8.290 nan 0.000 0.448 477 T N -1.548 112.992 114.554 -0.023 0.000 3.021 477 T HA 0.260 4.610 4.350 -0.000 0.000 0.245 477 T C 1.140 175.829 174.700 -0.019 0.000 1.028 477 T CA 0.657 62.742 62.100 -0.025 0.000 1.139 477 T CB 0.121 68.971 68.868 -0.031 0.000 0.884 477 T HN 0.471 nan 8.240 nan 0.000 0.457 478 G N 1.218 110.010 108.800 -0.013 0.000 2.203 478 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.231 478 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.231 478 G C -0.173 174.723 174.900 -0.007 0.000 1.058 478 G CA 0.093 45.188 45.100 -0.008 0.000 0.781 478 G HN 0.698 nan 8.290 nan 0.000 0.496 479 V N -0.404 119.507 119.914 -0.006 0.000 2.971 479 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 479 V C -0.533 175.564 176.094 0.005 0.000 1.130 479 V CA -1.319 60.979 62.300 -0.004 0.000 0.964 479 V CB 1.807 33.622 31.823 -0.012 0.000 1.029 479 V HN 0.235 nan 8.190 nan 0.000 0.427 480 N N 4.110 122.816 118.700 0.010 0.000 2.543 480 N HA 0.146 4.886 4.740 -0.000 0.000 0.289 480 N C -0.364 175.163 175.510 0.029 0.000 1.223 480 N CA 0.377 53.439 53.050 0.020 0.000 1.080 480 N CB 0.230 38.729 38.487 0.021 0.000 1.450 480 N HN 0.656 nan 8.380 nan 0.000 0.501 481 V N -0.502 119.432 119.914 0.033 0.000 2.628 481 V HA 0.706 4.825 4.120 -0.000 0.000 0.306 481 V C -0.071 176.059 176.094 0.061 0.000 1.045 481 V CA -0.901 61.430 62.300 0.050 0.000 0.905 481 V CB 2.369 34.219 31.823 0.045 0.000 0.997 481 V HN 0.251 nan 8.190 nan 0.000 0.436 482 N N 2.902 121.650 118.700 0.081 0.000 2.591 482 N HA 0.560 5.300 4.740 -0.000 0.000 0.263 482 N C -1.297 174.281 175.510 0.114 0.000 1.308 482 N CA -0.658 52.445 53.050 0.088 0.000 0.837 482 N CB 2.151 40.682 38.487 0.073 0.000 1.548 482 N HN 0.705 nan 8.380 nan 0.000 0.493 483 M N 1.285 120.958 119.600 0.123 0.000 2.233 483 M HA 0.362 4.842 4.480 -0.000 0.000 0.355 483 M C 0.179 176.544 176.300 0.108 0.000 1.191 483 M CA -0.237 55.148 55.300 0.141 0.000 1.101 483 M CB 0.351 33.045 32.600 0.157 0.000 1.592 483 M HN 0.377 nan 8.290 nan 0.000 0.461 484 R N 2.228 122.794 120.500 0.110 0.000 2.320 484 R HA 0.600 4.940 4.340 -0.000 0.000 0.319 484 R C -1.418 174.942 176.300 0.099 0.000 0.969 484 R CA -0.331 55.823 56.100 0.089 0.000 0.857 484 R CB 0.817 31.158 30.300 0.068 0.000 1.160 484 R HN 0.563 nan 8.270 nan 0.000 0.491 485 V N 2.337 122.311 119.914 0.099 0.000 2.716 485 V HA 0.769 4.888 4.120 -0.000 0.000 0.304 485 V C 0.623 176.803 176.094 0.143 0.000 1.053 485 V CA -0.645 61.723 62.300 0.113 0.000 0.984 485 V CB 1.788 33.658 31.823 0.079 0.000 1.021 485 V HN 0.895 nan 8.190 nan 0.000 0.467 486 G N 2.776 111.680 108.800 0.172 0.000 2.753 486 G HA2 0.729 4.689 3.960 -0.000 0.000 0.295 486 G HA3 0.729 4.689 3.960 -0.000 0.000 0.295 486 G C -1.588 173.446 174.900 0.223 0.000 1.437 486 G CA -0.423 44.796 45.100 0.197 0.000 1.094 486 G HN 0.565 nan 8.290 nan 0.000 0.540 487 I N 1.475 122.173 120.570 0.214 0.000 2.534 487 I HA 0.407 4.576 4.170 -0.000 0.000 0.288 487 I C -0.528 175.737 176.117 0.246 0.000 1.077 487 I CA -0.854 60.566 61.300 0.201 0.000 1.051 487 I CB 2.647 40.718 38.000 0.118 0.000 1.234 487 I HN 0.689 nan 8.210 nan 0.000 0.425 488 H N 3.735 122.889 119.070 0.140 0.000 2.812 488 H HA 0.742 5.298 4.556 -0.001 0.000 0.355 488 H C -1.020 174.380 175.328 0.120 0.000 1.207 488 H CA -0.340 55.786 56.048 0.130 0.000 1.217 488 H CB 2.046 31.880 29.762 0.120 0.000 1.874 488 H HN 0.541 nan 8.280 nan 0.000 0.581 489 S N -0.625 114.585 115.700 -0.817 0.000 2.806 489 S HA 0.815 5.285 4.470 -0.000 0.000 0.315 489 S C -0.106 174.186 174.600 -0.513 0.000 1.127 489 S CA -0.049 57.880 58.200 -0.451 0.000 0.918 489 S CB 1.611 64.745 63.200 -0.110 0.000 1.240 489 S HN 1.209 nan 8.310 nan 0.000 0.552 490 G N 1.199 109.883 108.800 -0.192 0.000 2.254 490 G HA2 0.044 4.003 3.960 -0.000 0.000 0.193 490 G HA3 0.044 4.003 3.960 -0.000 0.000 0.193 490 G C -1.321 173.544 174.900 -0.058 0.000 1.233 490 G CA -0.348 44.725 45.100 -0.046 0.000 1.290 490 G HN 0.944 nan 8.290 nan 0.000 0.517 491 R N -0.512 119.980 120.500 -0.013 0.000 2.637 491 R HA 0.855 5.195 4.340 -0.000 0.000 0.291 491 R C -0.133 176.137 176.300 -0.050 0.000 0.963 491 R CA -0.236 55.834 56.100 -0.049 0.000 0.901 491 R CB 2.315 32.578 30.300 -0.062 0.000 1.160 491 R HN 1.679 nan 8.270 nan 0.000 0.457 492 V N -1.887 117.978 119.914 -0.081 0.000 3.141 492 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 492 V C -0.878 175.127 176.094 -0.149 0.000 1.157 492 V CA -0.970 61.296 62.300 -0.058 0.000 1.041 492 V CB 2.174 33.988 31.823 -0.015 0.000 1.071 492 V HN 0.845 nan 8.190 nan 0.000 0.441 493 H N 0.541 119.711 119.070 0.166 0.000 2.529 493 H HA 0.801 5.357 4.556 -0.000 0.000 0.348 493 H C -0.503 174.913 175.328 0.145 0.000 1.152 493 H CA 0.132 56.325 56.048 0.240 0.000 1.202 493 H CB 1.821 31.786 29.762 0.338 0.000 1.562 493 H HN 1.256 nan 8.280 nan 0.000 0.515 494 C N 0.588 120.025 119.300 0.228 0.000 2.994 494 C HA 0.966 5.426 4.460 -0.000 0.000 0.305 494 C C 0.655 175.571 174.990 -0.122 0.000 1.251 494 C CA 0.108 58.951 59.018 -0.292 0.000 1.478 494 C CB 1.100 28.637 27.740 -0.339 0.000 1.922 494 C HN 1.053 nan 8.230 nan 0.000 0.472 495 G N 0.697 109.162 108.800 -0.558 0.000 2.470 495 G HA2 0.572 4.532 3.960 -0.000 0.000 0.145 495 G HA3 0.572 4.532 3.960 -0.000 0.000 0.145 495 G C -1.044 173.778 174.900 -0.131 0.000 1.223 495 G CA 0.568 45.585 45.100 -0.139 0.000 1.058 495 G HN 2.309 nan 8.290 nan 0.000 0.469 496 V N -1.542 118.337 119.914 -0.057 0.000 2.962 496 V HA 0.918 5.037 4.120 -0.000 0.000 0.313 496 V C -0.431 175.543 176.094 -0.201 0.000 1.099 496 V CA -1.066 61.077 62.300 -0.261 0.000 0.971 496 V CB 1.652 32.901 31.823 -0.958 0.000 1.028 496 V HN 0.884 nan 8.190 nan 0.000 0.430 497 L N 2.880 124.039 121.223 -0.108 0.000 2.342 497 L HA 0.947 5.287 4.340 -0.000 0.000 0.271 497 L C 0.933 177.821 176.870 0.030 0.000 1.008 497 L CA 0.469 55.274 54.840 -0.059 0.000 0.818 497 L CB 1.641 43.684 42.059 -0.027 0.000 1.296 497 L HN 1.420 nan 8.230 nan 0.000 0.427 498 G N 1.398 110.243 108.800 0.075 0.000 2.499 498 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.232 498 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.232 498 G C 0.001 175.063 174.900 0.270 0.000 1.251 498 G CA 0.053 45.234 45.100 0.134 0.000 0.917 498 G HN 0.541 nan 8.290 nan 0.000 0.580 499 L N -0.862 120.493 121.223 0.221 0.000 2.678 499 L HA 0.387 4.727 4.340 -0.000 0.000 0.187 499 L C 1.319 178.146 176.870 -0.071 0.000 1.073 499 L CA -0.458 54.450 54.840 0.113 0.000 0.883 499 L CB -0.103 41.933 42.059 -0.039 0.000 1.501 499 L HN 0.364 nan 8.230 nan 0.000 0.488 500 R N 2.278 122.769 120.500 -0.016 0.000 2.410 500 R HA 0.235 4.574 4.340 -0.000 0.000 0.288 500 R C -0.331 175.989 176.300 0.032 0.000 1.051 500 R CA -0.396 55.668 56.100 -0.060 0.000 1.021 500 R CB 0.593 30.875 30.300 -0.030 0.000 1.032 500 R HN 0.080 nan 8.270 nan 0.000 0.481 501 K N 1.268 121.660 120.400 -0.014 0.000 3.239 501 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 501 K C -0.717 176.010 176.600 0.212 0.000 1.049 501 K CA 0.549 56.876 56.287 0.066 0.000 0.769 501 K CB -0.989 31.547 32.500 0.060 0.000 1.305 501 K HN 0.537 nan 8.250 nan 0.000 0.469 502 W N 1.574 122.864 121.300 -0.016 0.000 2.257 502 W HA 0.094 4.754 4.660 0.000 0.000 0.337 502 W C 0.986 177.514 176.519 0.016 0.000 1.321 502 W CA 0.301 57.643 57.345 -0.005 0.000 1.267 502 W CB 0.181 29.620 29.460 -0.034 0.000 1.187 502 W HN 0.165 nan 8.180 nan 0.000 0.565 503 Q N 3.438 123.365 119.800 0.212 0.000 2.374 503 Q HA 0.125 4.464 4.340 -0.000 0.000 0.250 503 Q C -0.862 175.180 176.000 0.070 0.000 0.918 503 Q CA -1.028 54.851 55.803 0.125 0.000 0.778 503 Q CB 1.629 30.413 28.738 0.078 0.000 1.328 503 Q HN 0.273 nan 8.270 nan 0.000 0.445 504 F N 2.967 122.872 119.950 -0.076 0.000 2.548 504 F HA -0.076 4.450 4.527 -0.001 0.000 0.403 504 F C 0.009 175.670 175.800 -0.233 0.000 1.004 504 F CA 1.186 59.094 58.000 -0.154 0.000 1.177 504 F CB 0.293 39.201 39.000 -0.153 0.000 0.974 504 F HN 0.478 nan 8.300 nan 0.000 0.541 505 D N 4.038 123.921 120.400 -0.862 0.000 2.570 505 D HA 0.533 5.173 4.640 -0.000 0.000 0.244 505 D C -1.428 173.961 176.300 -1.519 0.000 1.178 505 D CA -0.254 53.221 54.000 -0.876 0.000 0.881 505 D CB 2.339 42.836 40.800 -0.506 0.000 1.453 505 D HN 0.385 nan 8.370 nan 0.000 0.447 506 V N -1.508 117.695 119.914 -1.185 0.000 2.815 506 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 506 V C -1.092 174.377 176.094 -1.041 0.000 1.064 506 V CA -0.675 60.981 62.300 -1.073 0.000 0.952 506 V CB 2.374 33.953 31.823 -0.406 0.000 1.020 506 V HN 0.503 nan 8.190 nan 0.000 0.439 507 W N 2.051 123.362 121.300 0.018 0.000 3.259 507 W HA 0.762 5.422 4.660 -0.001 0.000 0.331 507 W C -0.340 176.225 176.519 0.077 0.000 1.144 507 W CA 0.018 57.388 57.345 0.042 0.000 1.227 507 W CB 1.732 31.208 29.460 0.027 0.000 1.371 507 W HN 1.174 nan 8.180 nan 0.000 0.491 508 S N -0.043 115.816 115.700 0.266 0.000 2.701 508 S HA 0.106 4.576 4.470 -0.000 0.000 0.267 508 S C -0.018 174.660 174.600 0.130 0.000 1.034 508 S CA -0.757 57.559 58.200 0.193 0.000 0.867 508 S CB 0.946 64.229 63.200 0.138 0.000 1.123 508 S HN 0.341 nan 8.310 nan 0.000 0.470 509 N N 1.317 120.081 118.700 0.108 0.000 2.289 509 N HA -0.061 4.678 4.740 -0.000 0.000 0.184 509 N C 0.860 176.423 175.510 0.088 0.000 1.016 509 N CA 1.607 54.708 53.050 0.084 0.000 0.872 509 N CB -0.611 37.916 38.487 0.067 0.000 0.973 509 N HN 0.621 nan 8.380 nan 0.000 0.433 510 D N 0.373 120.860 120.400 0.144 0.000 2.183 510 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 510 D C 1.954 178.408 176.300 0.257 0.000 0.969 510 D CA 0.598 54.774 54.000 0.293 0.000 0.842 510 D CB 0.194 41.178 40.800 0.307 0.000 0.957 510 D HN 0.086 nan 8.370 nan 0.000 0.484 511 V N 1.431 121.436 119.914 0.151 0.000 2.323 511 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 511 V C 2.585 178.656 176.094 -0.038 0.000 1.041 511 V CA 1.742 64.115 62.300 0.121 0.000 1.025 511 V CB -1.081 30.808 31.823 0.111 0.000 0.656 511 V HN 0.156 nan 8.190 nan 0.000 0.451 512 T N 1.157 115.682 114.554 -0.048 0.000 2.759 512 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 512 T C 1.879 176.501 174.700 -0.130 0.000 1.042 512 T CA 1.887 63.896 62.100 -0.151 0.000 1.140 512 T CB -0.364 68.441 68.868 -0.105 0.000 0.864 512 T HN 0.301 nan 8.240 nan 0.000 0.455 513 L N 1.797 123.009 121.223 -0.018 0.000 2.005 513 L HA 0.220 4.560 4.340 -0.000 0.000 0.207 513 L C 2.681 179.539 176.870 -0.019 0.000 1.072 513 L CA 1.950 56.803 54.840 0.022 0.000 0.744 513 L CB -1.474 40.470 42.059 -0.190 0.000 0.895 513 L HN 0.207 nan 8.230 nan 0.000 0.433 514 A N 0.127 122.957 122.820 0.017 0.000 1.927 514 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 514 A C 2.301 179.708 177.584 -0.294 0.000 1.185 514 A CA 2.235 54.305 52.037 0.055 0.000 0.639 514 A CB -1.306 17.850 19.000 0.260 0.000 0.820 514 A HN 0.766 nan 8.150 nan 0.000 0.451 515 N N -1.112 117.093 118.700 -0.825 0.000 2.069 515 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 515 N C 1.679 176.810 175.510 -0.632 0.000 1.031 515 N CA 1.759 54.035 53.050 -1.291 0.000 0.852 515 N CB -0.488 37.235 38.487 -1.273 0.000 1.018 515 N HN 0.678 nan 8.380 nan 0.000 0.423 516 H N -0.107 118.741 119.070 -0.370 0.000 2.457 516 H HA -0.006 4.550 4.556 -0.000 0.000 0.294 516 H C 2.074 177.319 175.328 -0.139 0.000 1.064 516 H CA 0.899 56.820 56.048 -0.211 0.000 1.330 516 H CB 0.161 29.853 29.762 -0.116 0.000 1.395 516 H HN 0.322 nan 8.280 nan 0.000 0.541 517 M N 0.502 120.105 119.600 0.006 0.000 2.086 517 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 517 M C 2.312 178.558 176.300 -0.090 0.000 1.067 517 M CA 1.182 56.492 55.300 0.017 0.000 1.116 517 M CB -0.886 31.809 32.600 0.158 0.000 1.348 517 M HN 0.305 nan 8.290 nan 0.000 0.407 518 E N 0.662 120.832 120.200 -0.051 0.000 2.077 518 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 518 E C 1.872 178.425 176.600 -0.078 0.000 0.989 518 E CA 1.690 58.078 56.400 -0.020 0.000 0.800 518 E CB -0.062 29.678 29.700 0.068 0.000 0.746 518 E HN 0.385 nan 8.360 nan 0.000 0.452 519 A N 0.746 123.493 122.820 -0.123 0.000 1.902 519 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 519 A C 2.284 179.814 177.584 -0.091 0.000 1.181 519 A CA 1.662 53.637 52.037 -0.103 0.000 0.623 519 A CB -0.823 18.098 19.000 -0.133 0.000 0.818 519 A HN 0.375 nan 8.150 nan 0.000 0.443 520 G N -0.548 108.170 108.800 -0.136 0.000 3.383 520 G HA2 0.436 4.396 3.960 -0.000 0.000 0.251 520 G HA3 0.436 4.396 3.960 -0.000 0.000 0.251 520 G C 0.614 175.251 174.900 -0.437 0.000 1.203 520 G CA 0.464 45.445 45.100 -0.198 0.000 0.852 520 G HN 0.694 nan 8.290 nan 0.000 0.531 521 G N -0.153 108.439 108.800 -0.347 0.000 2.588 521 G HA2 0.500 4.460 3.960 -0.000 0.000 0.281 521 G HA3 0.500 4.460 3.960 -0.000 0.000 0.281 521 G C -0.556 174.300 174.900 -0.075 0.000 1.236 521 G CA -0.533 44.385 45.100 -0.304 0.000 0.969 521 G HN 0.270 nan 8.290 nan 0.000 0.504 522 K N -0.898 119.533 120.400 0.052 0.000 2.318 522 K HA 0.622 4.942 4.320 -0.000 0.000 0.249 522 K C 0.125 176.769 176.600 0.073 0.000 0.942 522 K CA -0.398 55.933 56.287 0.072 0.000 0.808 522 K CB 1.688 34.254 32.500 0.110 0.000 1.189 522 K HN 0.670 nan 8.250 nan 0.000 0.428 523 A N 2.033 124.889 122.820 0.061 0.000 2.566 523 A HA 0.389 4.709 4.320 -0.000 0.000 0.245 523 A C 1.017 178.640 177.584 0.065 0.000 1.056 523 A CA 0.965 53.039 52.037 0.062 0.000 0.757 523 A CB -1.163 17.869 19.000 0.055 0.000 0.979 523 A HN 1.249 nan 8.150 nan 0.000 0.508 524 G N 2.176 111.017 108.800 0.068 0.000 2.283 524 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.280 524 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.280 524 G C 0.196 175.133 174.900 0.062 0.000 1.029 524 G CA 0.727 45.865 45.100 0.063 0.000 0.840 524 G HN 0.873 nan 8.290 nan 0.000 0.505 525 R N -1.041 119.503 120.500 0.074 0.000 2.771 525 R HA 0.569 4.908 4.340 -0.000 0.000 0.274 525 R C -0.131 176.224 176.300 0.093 0.000 0.987 525 R CA -1.112 55.035 56.100 0.078 0.000 0.908 525 R CB 1.241 31.596 30.300 0.092 0.000 1.213 525 R HN 0.189 nan 8.270 nan 0.000 0.468 526 I N 2.475 123.090 120.570 0.074 0.000 2.297 526 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 526 I C 0.442 176.624 176.117 0.108 0.000 1.033 526 I CA -0.379 60.965 61.300 0.074 0.000 1.253 526 I CB 0.651 38.654 38.000 0.005 0.000 1.396 526 I HN 0.192 nan 8.210 nan 0.000 0.476 527 H N 7.960 127.066 119.070 0.059 0.000 2.846 527 H HA 0.413 4.969 4.556 -0.000 0.000 0.278 527 H C -0.567 174.819 175.328 0.097 0.000 1.117 527 H CA -0.358 55.735 56.048 0.075 0.000 1.406 527 H CB 0.878 30.679 29.762 0.065 0.000 1.445 527 H HN 0.561 nan 8.280 nan 0.000 0.469 528 I N 1.511 122.098 120.570 0.028 0.000 2.797 528 I HA 0.479 4.649 4.170 -0.000 0.000 0.307 528 I C 0.442 176.667 176.117 0.180 0.000 1.033 528 I CA -0.954 60.425 61.300 0.131 0.000 1.071 528 I CB 2.088 40.160 38.000 0.120 0.000 1.255 528 I HN 0.321 nan 8.210 nan 0.000 0.445 529 T N 0.268 114.974 114.554 0.253 0.000 2.897 529 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 529 T C 0.794 175.712 174.700 0.363 0.000 0.981 529 T CA -0.473 61.794 62.100 0.279 0.000 0.973 529 T CB 1.373 70.489 68.868 0.413 0.000 1.092 529 T HN 0.797 nan 8.240 nan 0.000 0.543 530 K N 0.826 121.420 120.400 0.323 0.000 2.103 530 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 530 K C 2.183 178.922 176.600 0.233 0.000 1.048 530 K CA 1.588 58.089 56.287 0.356 0.000 0.930 530 K CB -1.143 31.493 32.500 0.228 0.000 0.716 530 K HN 0.602 nan 8.250 nan 0.000 0.444 531 A N 0.696 123.660 122.820 0.239 0.000 2.014 531 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 531 A C 1.992 179.694 177.584 0.196 0.000 1.163 531 A CA 1.522 53.668 52.037 0.181 0.000 0.652 531 A CB -0.877 18.252 19.000 0.214 0.000 0.808 531 A HN 0.390 nan 8.150 nan 0.000 0.449 532 T N -0.241 114.431 114.554 0.196 0.000 3.088 532 T HA 0.041 4.390 4.350 -0.000 0.000 0.259 532 T C 1.496 176.249 174.700 0.089 0.000 1.122 532 T CA 0.770 62.961 62.100 0.152 0.000 1.095 532 T CB -0.042 68.898 68.868 0.120 0.000 0.930 532 T HN 0.218 nan 8.240 nan 0.000 0.508 533 L N 1.826 123.088 121.223 0.065 0.000 2.307 533 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 533 L C 2.327 179.169 176.870 -0.047 0.000 1.099 533 L CA 1.076 55.894 54.840 -0.036 0.000 0.816 533 L CB -0.434 41.512 42.059 -0.189 0.000 0.952 533 L HN 0.210 nan 8.230 nan 0.000 0.455 534 S N -2.479 113.184 115.700 -0.062 0.000 2.603 534 S HA -0.040 4.429 4.470 -0.000 0.000 0.220 534 S C 1.291 175.737 174.600 -0.255 0.000 0.967 534 S CA 0.298 58.404 58.200 -0.158 0.000 0.920 534 S CB -0.488 62.588 63.200 -0.206 0.000 0.773 534 S HN 0.419 nan 8.310 nan 0.000 0.529 535 Y N -0.023 120.236 120.300 -0.070 0.000 2.444 535 Y HA 0.492 5.042 4.550 0.000 0.000 0.249 535 Y C 1.522 177.278 175.900 -0.241 0.000 1.134 535 Y CA -0.676 57.331 58.100 -0.156 0.000 1.261 535 Y CB 0.192 38.493 38.460 -0.265 0.000 1.143 535 Y HN 0.277 nan 8.280 nan 0.000 0.523 536 L N 0.465 121.692 121.223 0.006 0.000 2.307 536 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 536 L C 0.465 177.499 176.870 0.273 0.000 1.099 536 L CA 1.318 56.210 54.840 0.086 0.000 0.816 536 L CB -0.443 41.686 42.059 0.116 0.000 0.952 536 L HN 0.267 nan 8.230 nan 0.000 0.455 537 N N -0.371 118.409 118.700 0.133 0.000 2.725 537 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 537 N C 0.592 176.133 175.510 0.052 0.000 1.103 537 N CA 0.228 53.331 53.050 0.088 0.000 0.707 537 N CB -1.500 37.055 38.487 0.113 0.000 1.043 537 N HN 0.572 nan 8.380 nan 0.000 0.553 538 G N 0.236 109.063 108.800 0.046 0.000 2.352 538 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.283 538 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.283 538 G C 0.312 175.209 174.900 -0.005 0.000 0.946 538 G CA 0.609 45.717 45.100 0.014 0.000 1.317 538 G HN 0.565 nan 8.290 nan 0.000 0.478 539 D N -0.985 119.417 120.400 0.003 0.000 2.394 539 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 539 D C 0.830 176.980 176.300 -0.250 0.000 0.990 539 D CA 0.654 54.555 54.000 -0.166 0.000 0.902 539 D CB 0.220 40.843 40.800 -0.294 0.000 1.038 539 D HN 0.571 nan 8.370 nan 0.000 0.499 540 Y N 1.414 121.717 120.300 0.006 0.000 2.320 540 Y HA 0.304 4.853 4.550 -0.001 0.000 0.324 540 Y C 0.776 176.666 175.900 -0.016 0.000 1.190 540 Y CA -0.631 57.470 58.100 0.002 0.000 1.215 540 Y CB 0.999 39.469 38.460 0.017 0.000 1.221 540 Y HN -0.299 nan 8.280 nan 0.000 0.486 541 E N 2.540 122.822 120.200 0.136 0.000 2.167 541 E HA 0.439 4.789 4.350 -0.000 0.000 0.284 541 E C -0.987 175.652 176.600 0.067 0.000 1.016 541 E CA -0.588 55.851 56.400 0.065 0.000 0.817 541 E CB 0.714 30.440 29.700 0.044 0.000 1.080 541 E HN 0.526 nan 8.360 nan 0.000 0.397 542 V N 1.217 121.147 119.914 0.026 0.000 3.193 542 V HA 0.711 4.831 4.120 -0.000 0.000 0.320 542 V C -0.515 175.614 176.094 0.059 0.000 1.112 542 V CA -0.720 61.598 62.300 0.031 0.000 1.026 542 V CB 1.645 33.436 31.823 -0.054 0.000 1.128 542 V HN 0.808 nan 8.190 nan 0.000 0.452 543 E N 0.111 120.381 120.200 0.116 0.000 2.392 543 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 543 E C -3.257 173.455 176.600 0.186 0.000 0.964 543 E CA -2.408 54.068 56.400 0.127 0.000 0.777 543 E CB 1.751 31.500 29.700 0.081 0.000 1.249 543 E HN 0.431 nan 8.360 nan 0.000 0.449 544 P HA -0.074 nan 4.420 nan 0.000 0.261 544 P C 0.340 177.644 177.300 0.008 0.000 1.165 544 P CA 0.898 64.049 63.100 0.084 0.000 0.759 544 P CB 0.656 32.387 31.700 0.052 0.000 0.772 545 G N 1.745 110.475 108.800 -0.116 0.000 2.486 545 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.210 545 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.210 545 G C -0.067 174.822 174.900 -0.017 0.000 1.168 545 G CA 0.377 45.389 45.100 -0.147 0.000 0.820 545 G HN 0.620 nan 8.290 nan 0.000 0.544 546 C N 0.680 119.950 119.300 -0.050 0.000 4.209 546 C HA -0.131 4.329 4.460 -0.000 0.000 0.305 546 C C 2.154 177.179 174.990 0.059 0.000 1.339 546 C CA -0.416 58.602 59.018 -0.001 0.000 2.062 546 C CB -2.245 25.504 27.740 0.015 0.000 1.307 546 C HN 0.621 nan 8.230 nan 0.000 0.706 547 G N 0.550 109.398 108.800 0.081 0.000 2.511 547 G HA2 0.263 4.223 3.960 -0.000 0.000 0.217 547 G HA3 0.263 4.223 3.960 -0.000 0.000 0.217 547 G C 1.431 176.355 174.900 0.040 0.000 1.133 547 G CA 0.958 46.137 45.100 0.132 0.000 0.792 547 G HN 0.971 nan 8.290 nan 0.000 0.539 548 G N 1.461 110.265 108.800 0.007 0.000 2.450 548 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 548 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 548 G C 1.558 176.453 174.900 -0.009 0.000 1.130 548 G CA 1.119 46.210 45.100 -0.015 0.000 0.760 548 G HN 0.648 nan 8.290 nan 0.000 0.557 549 E N -0.126 120.074 120.200 0.001 0.000 2.371 549 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 549 E C 2.165 178.768 176.600 0.005 0.000 1.012 549 E CA 0.055 56.457 56.400 0.002 0.000 0.860 549 E CB -0.008 29.695 29.700 0.006 0.000 0.811 549 E HN 0.329 nan 8.360 nan 0.000 0.502 550 R N 0.424 120.928 120.500 0.006 0.000 2.312 550 R HA 0.192 4.532 4.340 -0.000 0.000 0.205 550 R C 0.287 176.587 176.300 0.000 0.000 0.904 550 R CA 0.085 56.183 56.100 -0.003 0.000 1.052 550 R CB 0.311 30.597 30.300 -0.023 0.000 1.014 550 R HN 0.055 nan 8.270 nan 0.000 0.503 551 N N -0.755 117.951 118.700 0.010 0.000 2.521 551 N HA 0.098 4.838 4.740 -0.000 0.000 0.269 551 N C -0.493 175.029 175.510 0.019 0.000 1.079 551 N CA 0.070 53.140 53.050 0.033 0.000 0.980 551 N CB 1.910 40.438 38.487 0.068 0.000 1.667 551 N HN -0.049 nan 8.380 nan 0.000 0.498 552 A N 3.036 125.869 122.820 0.023 0.000 1.968 552 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 552 A C 1.574 179.140 177.584 -0.029 0.000 1.169 552 A CA 0.990 53.023 52.037 -0.007 0.000 0.638 552 A CB -0.692 18.309 19.000 0.003 0.000 0.812 552 A HN 0.774 nan 8.150 nan 0.000 0.446 553 Y N 0.478 120.664 120.300 -0.190 0.000 2.242 553 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 553 Y C 1.906 177.740 175.900 -0.110 0.000 1.137 553 Y CA 1.649 59.599 58.100 -0.250 0.000 1.181 553 Y CB -0.108 37.884 38.460 -0.779 0.000 0.989 553 Y HN 0.226 nan 8.280 nan 0.000 0.527 554 L N 0.023 121.226 121.223 -0.033 0.000 2.056 554 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 554 L C 2.451 179.274 176.870 -0.078 0.000 1.078 554 L CA 1.732 56.547 54.840 -0.041 0.000 0.749 554 L CB -0.594 41.477 42.059 0.019 0.000 0.901 554 L HN 0.111 nan 8.230 nan 0.000 0.433 555 K N 1.177 121.531 120.400 -0.077 0.000 1.985 555 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 555 K C 1.781 178.295 176.600 -0.143 0.000 1.047 555 K CA 1.717 57.952 56.287 -0.087 0.000 0.932 555 K CB -0.164 32.295 32.500 -0.067 0.000 0.716 555 K HN 0.198 nan 8.250 nan 0.000 0.439 556 E N -1.137 118.933 120.200 -0.217 0.000 2.515 556 E HA -0.118 4.231 4.350 -0.000 0.000 0.201 556 E C 0.607 176.886 176.600 -0.534 0.000 1.071 556 E CA 0.718 56.913 56.400 -0.342 0.000 0.880 556 E CB -0.002 29.469 29.700 -0.382 0.000 0.828 556 E HN 0.527 nan 8.360 nan 0.000 0.540 557 H N -1.550 117.359 119.070 -0.269 0.000 2.784 557 H HA 0.249 4.804 4.556 -0.001 0.000 0.273 557 H C 0.045 175.265 175.328 -0.179 0.000 1.112 557 H CA -0.148 55.737 56.048 -0.272 0.000 1.162 557 H CB 0.931 30.426 29.762 -0.446 0.000 1.586 557 H HN -0.094 nan 8.280 nan 0.000 0.548 558 S N 1.371 117.030 115.700 -0.068 0.000 3.614 558 S HA -0.143 4.326 4.470 -0.000 0.000 0.360 558 S C 0.112 174.684 174.600 -0.048 0.000 1.023 558 S CA 0.040 58.207 58.200 -0.056 0.000 1.114 558 S CB -1.206 61.966 63.200 -0.047 0.000 0.907 558 S HN 0.329 nan 8.310 nan 0.000 0.470 559 I N 2.141 122.678 120.570 -0.054 0.000 2.452 559 I HA 0.117 4.286 4.170 -0.000 0.000 0.287 559 I C 1.063 177.122 176.117 -0.097 0.000 1.079 559 I CA 0.356 61.621 61.300 -0.058 0.000 1.387 559 I CB 0.209 38.178 38.000 -0.051 0.000 1.404 559 I HN 0.307 nan 8.210 nan 0.000 0.522 560 E N 4.923 125.046 120.200 -0.128 0.000 2.217 560 E HA 0.190 4.540 4.350 -0.000 0.000 0.279 560 E C 0.206 176.483 176.600 -0.539 0.000 1.068 560 E CA -0.168 56.053 56.400 -0.298 0.000 0.882 560 E CB 0.825 30.393 29.700 -0.220 0.000 1.039 560 E HN 0.656 nan 8.360 nan 0.000 0.418 561 T N 0.173 114.341 114.554 -0.643 0.000 2.950 561 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 561 T C -0.436 173.647 174.700 -1.028 0.000 1.035 561 T CA -0.703 61.006 62.100 -0.652 0.000 1.028 561 T CB 0.786 69.488 68.868 -0.276 0.000 1.109 561 T HN 0.240 nan 8.240 nan 0.000 0.514 562 F N -0.609 119.204 119.950 -0.229 0.000 2.650 562 F HA 0.752 5.279 4.527 -0.000 0.000 0.320 562 F C -0.544 175.118 175.800 -0.230 0.000 1.091 562 F CA -1.347 56.553 58.000 -0.166 0.000 0.962 562 F CB 1.896 40.851 39.000 -0.075 0.000 1.363 562 F HN 0.447 nan 8.300 nan 0.000 0.482 563 L N 1.574 122.850 121.223 0.089 0.000 2.309 563 L HA 0.634 4.973 4.340 -0.000 0.000 0.261 563 L C -1.132 175.778 176.870 0.067 0.000 1.021 563 L CA -0.919 53.945 54.840 0.039 0.000 0.823 563 L CB 2.681 44.765 42.059 0.041 0.000 1.366 563 L HN 0.468 nan 8.230 nan 0.000 0.423 564 I N 1.597 122.198 120.570 0.051 0.000 2.412 564 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 564 I C -0.533 175.621 176.117 0.062 0.000 0.987 564 I CA -0.328 61.002 61.300 0.050 0.000 1.180 564 I CB 1.790 39.794 38.000 0.007 0.000 1.340 564 I HN 0.334 nan 8.210 nan 0.000 0.455 565 L N 0.000 121.270 121.223 0.078 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.883 54.840 0.072 0.000 0.813 565 L CB 0.000 42.095 42.059 0.060 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502