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 1mwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDXXXXTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 5.437 126.656 121.223 -0.007 0.000 2.325 2 L HA 0.897 5.243 4.340 0.010 0.000 0.281 2 L C -1.546 175.249 176.870 -0.126 0.000 1.004 2 L CA -0.829 53.938 54.840 -0.123 0.000 0.823 2 L CB 1.564 43.547 42.059 -0.126 0.000 1.236 2 L HN 0.699 nan 8.230 nan 0.000 0.415 3 V N 4.635 124.390 119.914 -0.266 0.000 2.444 3 V HA 0.380 4.505 4.120 0.010 0.000 0.294 3 V C -0.476 175.430 176.094 -0.314 0.000 1.022 3 V CA -0.537 61.676 62.300 -0.146 0.000 0.850 3 V CB 1.547 33.265 31.823 -0.176 0.000 0.992 3 V HN 0.441 nan 8.190 nan 0.000 0.426 4 F N 5.133 125.176 119.950 0.155 0.000 2.424 4 F HA 0.564 5.098 4.527 0.011 0.000 0.356 4 F C 0.363 176.221 175.800 0.096 0.000 1.110 4 F CA -0.385 57.684 58.000 0.115 0.000 1.161 4 F CB 0.718 39.831 39.000 0.188 0.000 1.115 4 F HN 0.255 nan 8.300 nan 0.000 0.507 5 I N 3.109 123.751 120.570 0.119 0.000 2.411 5 I HA 0.159 4.334 4.170 0.010 0.000 0.284 5 I C -0.809 175.363 176.117 0.091 0.000 1.012 5 I CA -0.697 60.650 61.300 0.077 0.000 1.119 5 I CB 1.515 39.478 38.000 -0.061 0.000 1.261 5 I HN 0.405 nan 8.210 nan 0.000 0.448 6 D N 7.065 127.535 120.400 0.117 0.000 2.468 6 D HA 0.068 4.714 4.640 0.010 0.000 0.218 6 D C -0.363 175.998 176.300 0.103 0.000 1.155 6 D CA -0.410 53.648 54.000 0.097 0.000 0.924 6 D CB 0.623 41.470 40.800 0.078 0.000 1.029 6 D HN 0.404 nan 8.370 nan 0.000 0.515 7 D N 2.478 122.960 120.400 0.137 0.000 2.522 7 D HA 0.273 4.919 4.640 0.010 0.000 0.218 7 D C 0.698 177.188 176.300 0.317 0.000 1.149 7 D CA -0.707 53.432 54.000 0.231 0.000 0.981 7 D CB 0.314 41.255 40.800 0.234 0.000 1.041 7 D HN 0.296 nan 8.370 nan 0.000 0.518 8 G N 0.155 109.050 108.800 0.159 0.000 2.572 8 G HA2 0.273 4.239 3.960 0.010 0.000 0.261 8 G HA3 0.273 4.239 3.960 0.010 0.000 0.261 8 G C 1.025 175.819 174.900 -0.178 0.000 1.197 8 G CA -0.511 44.618 45.100 0.048 0.000 0.870 8 G HN 0.329 nan 8.290 nan 0.000 0.548 9 S N -0.450 114.985 115.700 -0.443 0.000 2.607 9 S HA -0.009 4.466 4.470 0.010 0.000 0.224 9 S C 1.530 175.692 174.600 -0.730 0.000 0.969 9 S CA 1.161 58.678 58.200 -1.137 0.000 0.927 9 S CB 0.164 62.859 63.200 -0.841 0.000 0.772 9 S HN 0.442 nan 8.310 nan 0.000 0.533 10 T N 1.648 115.968 114.554 -0.391 0.000 3.087 10 T HA 0.279 4.635 4.350 0.010 0.000 0.237 10 T C 0.263 174.855 174.700 -0.180 0.000 0.990 10 T CA 0.107 62.049 62.100 -0.263 0.000 1.160 10 T CB -0.003 68.750 68.868 -0.192 0.000 0.923 10 T HN 0.321 nan 8.240 nan 0.000 0.442 11 N N 0.496 119.113 118.700 -0.138 0.000 2.242 11 N HA 0.483 5.229 4.740 0.010 0.000 0.292 11 N C -1.530 173.966 175.510 -0.022 0.000 1.125 11 N CA -0.461 52.547 53.050 -0.070 0.000 0.783 11 N CB 2.215 40.642 38.487 -0.100 0.000 1.558 11 N HN 0.149 nan 8.380 nan 0.000 0.472 12 I N 1.821 122.417 120.570 0.043 0.000 2.321 12 I HA 0.241 4.417 4.170 0.010 0.000 0.291 12 I C -0.135 176.004 176.117 0.037 0.000 0.998 12 I CA -0.454 60.900 61.300 0.089 0.000 1.227 12 I CB 0.936 39.032 38.000 0.161 0.000 1.368 12 I HN 0.147 nan 8.210 nan 0.000 0.466 13 K N 5.896 126.318 120.400 0.037 0.000 2.206 13 K HA 0.613 4.939 4.320 0.010 0.000 0.264 13 K C -1.187 175.532 176.600 0.198 0.000 0.967 13 K CA -0.492 55.836 56.287 0.068 0.000 0.844 13 K CB 1.694 34.150 32.500 -0.072 0.000 1.099 13 K HN 0.265 nan 8.250 nan 0.000 0.441 14 L N 2.147 123.560 121.223 0.316 0.000 2.330 14 L HA 0.523 4.869 4.340 0.010 0.000 0.271 14 L C -0.844 176.303 176.870 0.462 0.000 1.013 14 L CA -0.238 54.836 54.840 0.390 0.000 0.816 14 L CB 1.811 44.138 42.059 0.447 0.000 1.287 14 L HN 0.615 nan 8.230 nan 0.000 0.435 15 Q N 1.770 121.875 119.800 0.507 0.000 2.295 15 Q HA 0.570 4.916 4.340 0.010 0.000 0.268 15 Q C -1.997 174.376 176.000 0.621 0.000 1.010 15 Q CA -0.631 55.369 55.803 0.328 0.000 0.856 15 Q CB 2.071 30.869 28.738 0.099 0.000 1.349 15 Q HN 0.613 nan 8.270 nan 0.000 0.412 16 W N 1.524 122.906 121.300 0.137 0.000 2.923 16 W HA 0.545 5.211 4.660 0.010 0.000 0.373 16 W C -2.136 174.497 176.519 0.189 0.000 1.205 16 W CA -0.755 56.772 57.345 0.304 0.000 1.180 16 W CB 0.962 30.533 29.460 0.184 0.000 1.477 16 W HN 0.640 nan 8.180 nan 0.000 0.581 17 Q N 1.447 121.485 119.800 0.396 0.000 2.356 17 Q HA 0.302 4.648 4.340 0.010 0.000 0.270 17 Q C -0.470 175.684 176.000 0.255 0.000 1.058 17 Q CA -0.616 55.290 55.803 0.171 0.000 0.802 17 Q CB 2.190 31.125 28.738 0.329 0.000 1.303 17 Q HN 0.443 nan 8.270 nan 0.000 0.444 18 E N 0.922 121.194 120.200 0.119 0.000 2.345 18 E HA 0.062 4.418 4.350 0.010 0.000 0.259 18 E C 0.887 177.561 176.600 0.123 0.000 1.117 18 E CA 0.387 56.889 56.400 0.170 0.000 0.913 18 E CB 1.360 31.125 29.700 0.109 0.000 1.057 18 E HN 0.858 nan 8.360 nan 0.000 0.432 19 S N 0.803 116.571 115.700 0.113 0.000 2.383 19 S HA -0.209 4.267 4.470 0.010 0.000 0.229 19 S C 1.010 175.645 174.600 0.058 0.000 1.030 19 S CA 1.619 59.867 58.200 0.080 0.000 1.002 19 S CB -0.296 62.944 63.200 0.066 0.000 0.829 19 S HN 0.576 nan 8.310 nan 0.000 0.467 20 D N 0.640 121.070 120.400 0.050 0.000 2.338 20 D HA 0.268 4.914 4.640 0.010 0.000 0.239 20 D C 1.421 177.737 176.300 0.025 0.000 1.095 20 D CA 0.593 54.612 54.000 0.032 0.000 0.888 20 D CB -0.731 40.083 40.800 0.024 0.000 0.899 20 D HN 0.608 nan 8.370 nan 0.000 0.525 21 G N 0.280 109.102 108.800 0.037 0.000 2.284 21 G HA2 -0.323 3.642 3.960 0.010 0.000 0.247 21 G HA3 -0.323 3.642 3.960 0.010 0.000 0.247 21 G C 0.619 175.525 174.900 0.010 0.000 1.012 21 G CA 0.557 45.677 45.100 0.033 0.000 0.618 21 G HN 0.830 nan 8.290 nan 0.000 0.521 22 T N 0.059 114.602 114.554 -0.019 0.000 2.940 22 T HA 0.516 4.871 4.350 0.010 0.000 0.309 22 T C 0.536 175.148 174.700 -0.146 0.000 1.056 22 T CA 0.036 62.091 62.100 -0.076 0.000 1.137 22 T CB 1.297 70.114 68.868 -0.085 0.000 0.976 22 T HN 0.594 nan 8.240 nan 0.000 0.547 23 I N 2.219 122.654 120.570 -0.225 0.000 2.336 23 I HA 0.415 4.591 4.170 0.010 0.000 0.292 23 I C 0.311 176.094 176.117 -0.556 0.000 0.991 23 I CA -1.018 60.043 61.300 -0.399 0.000 1.227 23 I CB 1.422 39.156 38.000 -0.443 0.000 1.366 23 I HN 0.477 nan 8.210 nan 0.000 0.466 24 K N 4.820 124.687 120.400 -0.889 0.000 2.156 24 K HA 0.570 4.896 4.320 0.010 0.000 0.250 24 K C -0.922 175.067 176.600 -1.017 0.000 0.955 24 K CA -0.591 55.045 56.287 -1.085 0.000 0.855 24 K CB 1.482 32.945 32.500 -1.728 0.000 1.101 24 K HN 0.439 nan 8.250 nan 0.000 0.434 25 Q N 0.899 120.318 119.800 -0.636 0.000 2.372 25 Q HA 0.375 4.721 4.340 0.010 0.000 0.273 25 Q C -1.592 174.428 176.000 0.034 0.000 1.078 25 Q CA -0.898 54.708 55.803 -0.328 0.000 0.806 25 Q CB 2.245 30.619 28.738 -0.605 0.000 1.332 25 Q HN 0.607 nan 8.270 nan 0.000 0.435 26 H N 1.312 120.525 119.070 0.238 0.000 2.961 26 H HA 0.671 5.233 4.556 0.009 0.000 0.371 26 H C -1.995 173.537 175.328 0.340 0.000 1.190 26 H CA -0.638 55.595 56.048 0.309 0.000 1.138 26 H CB 1.385 31.386 29.762 0.398 0.000 1.816 26 H HN 0.638 nan 8.280 nan 0.000 0.551 27 I N 3.208 123.534 120.570 -0.406 0.000 2.499 27 I HA 0.472 4.648 4.170 0.010 0.000 0.288 27 I C -1.331 174.501 176.117 -0.474 0.000 1.048 27 I CA -0.268 60.861 61.300 -0.284 0.000 1.062 27 I CB 1.395 39.347 38.000 -0.080 0.000 1.238 27 I HN 0.542 nan 8.210 nan 0.000 0.426 28 S N 8.748 124.326 115.700 -0.203 0.000 2.594 28 S HA 0.644 5.120 4.470 0.010 0.000 0.296 28 S C -2.775 171.894 174.600 0.114 0.000 1.124 28 S CA -1.454 56.742 58.200 -0.008 0.000 1.011 28 S CB 1.774 65.061 63.200 0.144 0.000 1.016 28 S HN 0.456 nan 8.310 nan 0.000 0.485 29 P HA 0.199 nan 4.420 nan 0.000 0.274 29 P C -0.942 176.480 177.300 0.204 0.000 1.231 29 P CA -0.515 62.671 63.100 0.143 0.000 0.790 29 P CB 0.350 32.134 31.700 0.140 0.000 0.951 30 N N 1.022 119.795 118.700 0.121 0.000 2.807 30 N HA 0.122 4.868 4.740 0.010 0.000 0.259 30 N C -0.944 174.617 175.510 0.085 0.000 1.149 30 N CA 0.018 53.210 53.050 0.237 0.000 1.042 30 N CB -0.749 37.708 38.487 -0.051 0.000 1.367 30 N HN 0.124 nan 8.380 nan 0.000 0.516 31 S N 3.641 119.260 115.700 -0.135 0.000 2.279 31 S HA 0.489 4.965 4.470 0.010 0.000 0.176 31 S C -1.583 172.497 174.600 -0.866 0.000 1.554 31 S CA -0.547 57.379 58.200 -0.456 0.000 1.242 31 S CB -0.534 62.294 63.200 -0.619 0.000 1.163 31 S HN 0.345 nan 8.310 nan 0.000 0.449 32 F N 2.275 122.181 119.950 -0.072 0.000 2.620 32 F HA 0.656 5.189 4.527 0.009 0.000 0.320 32 F C 0.012 175.868 175.800 0.093 0.000 1.069 32 F CA -0.999 57.021 58.000 0.033 0.000 0.953 32 F CB 1.685 40.781 39.000 0.161 0.000 1.322 32 F HN 0.318 nan 8.300 nan 0.000 0.479 33 K N -0.192 120.410 120.400 0.337 0.000 2.435 33 K HA 0.631 4.957 4.320 0.010 0.000 0.251 33 K C -0.954 175.800 176.600 0.256 0.000 0.954 33 K CA -1.076 55.351 56.287 0.233 0.000 0.820 33 K CB 2.070 34.643 32.500 0.120 0.000 1.292 33 K HN 0.585 nan 8.250 nan 0.000 0.436 34 R N 1.646 122.214 120.500 0.113 0.000 4.556 34 R HA 0.088 4.434 4.340 0.010 0.000 0.197 34 R C -0.853 175.364 176.300 -0.138 0.000 1.791 34 R CA 0.109 56.139 56.100 -0.116 0.000 1.526 34 R CB -0.367 29.849 30.300 -0.139 0.000 1.410 34 R HN 0.751 nan 8.270 nan 0.000 0.826 35 E N 0.258 120.433 120.200 -0.042 0.000 2.419 35 E HA 0.058 4.414 4.350 0.010 0.000 0.285 35 E C -1.320 175.383 176.600 0.172 0.000 1.079 35 E CA -0.757 55.621 56.400 -0.036 0.000 0.864 35 E CB 0.750 30.447 29.700 -0.005 0.000 1.216 35 E HN 0.050 nan 8.360 nan 0.000 0.428 36 W N 1.836 123.153 121.300 0.028 0.000 2.218 36 W HA 0.543 5.209 4.660 0.009 0.000 0.326 36 W C 0.319 176.851 176.519 0.022 0.000 1.276 36 W CA -0.514 56.856 57.345 0.042 0.000 1.210 36 W CB 0.925 30.393 29.460 0.013 0.000 1.143 36 W HN 0.548 nan 8.180 nan 0.000 0.563 37 A N 3.604 126.572 122.820 0.247 0.000 2.289 37 A HA 0.542 4.868 4.320 0.010 0.000 0.298 37 A C -0.451 177.142 177.584 0.015 0.000 1.208 37 A CA -0.664 51.441 52.037 0.114 0.000 0.845 37 A CB 0.462 19.529 19.000 0.112 0.000 1.125 37 A HN 0.616 nan 8.150 nan 0.000 0.517 38 V N 1.586 121.469 119.914 -0.051 0.000 2.546 38 V HA 0.762 4.888 4.120 0.010 0.000 0.284 38 V C 0.114 176.016 176.094 -0.319 0.000 1.050 38 V CA 0.055 62.225 62.300 -0.217 0.000 0.981 38 V CB 1.168 32.813 31.823 -0.297 0.000 0.990 38 V HN 0.974 nan 8.190 nan 0.000 0.474 39 S N 3.732 119.201 115.700 -0.385 0.000 2.594 39 S HA 0.651 5.126 4.470 0.010 0.000 0.296 39 S C -0.420 173.954 174.600 -0.375 0.000 1.124 39 S CA -0.620 57.398 58.200 -0.303 0.000 1.011 39 S CB 1.179 64.288 63.200 -0.152 0.000 1.016 39 S HN 0.668 nan 8.310 nan 0.000 0.485 40 F N 3.465 123.414 119.950 -0.002 0.000 2.645 40 F HA 0.393 4.926 4.527 0.010 0.000 0.300 40 F C 1.850 177.644 175.800 -0.010 0.000 1.115 40 F CA 0.388 58.385 58.000 -0.005 0.000 1.355 40 F CB 0.847 39.849 39.000 0.003 0.000 1.026 40 F HN 0.890 nan 8.300 nan 0.000 0.536 41 G N 0.440 109.297 108.800 0.094 0.000 3.345 41 G HA2 -0.254 3.712 3.960 0.010 0.000 0.199 41 G HA3 -0.254 3.712 3.960 0.010 0.000 0.199 41 G C 0.609 175.527 174.900 0.029 0.000 1.057 41 G CA 0.231 45.366 45.100 0.058 0.000 0.865 41 G HN 0.404 nan 8.290 nan 0.000 0.449 42 D N 0.240 120.665 120.400 0.040 0.000 2.392 42 D HA 0.223 4.869 4.640 0.010 0.000 0.206 42 D C 0.936 177.246 176.300 0.016 0.000 1.046 42 D CA 0.370 54.385 54.000 0.026 0.000 0.865 42 D CB 0.310 41.132 40.800 0.037 0.000 0.969 42 D HN 0.426 nan 8.370 nan 0.000 0.509 43 K N 1.254 121.660 120.400 0.011 0.000 2.253 43 K HA 0.150 4.475 4.320 0.010 0.000 0.277 43 K C -0.580 176.000 176.600 -0.033 0.000 1.053 43 K CA -0.736 55.555 56.287 0.007 0.000 0.892 43 K CB 0.912 33.422 32.500 0.017 0.000 1.102 43 K HN -0.118 nan 8.250 nan 0.000 0.469 44 K N 4.334 124.714 120.400 -0.034 0.000 2.297 44 K HA 0.149 4.475 4.320 0.010 0.000 0.286 44 K C -0.514 176.011 176.600 -0.125 0.000 1.053 44 K CA -0.641 55.571 56.287 -0.124 0.000 0.940 44 K CB 0.757 33.179 32.500 -0.130 0.000 1.019 44 K HN 0.465 nan 8.250 nan 0.000 0.475 45 V N 1.177 120.953 119.914 -0.229 0.000 2.960 45 V HA 0.629 4.755 4.120 0.010 0.000 0.315 45 V C -1.049 174.836 176.094 -0.349 0.000 1.087 45 V CA -1.053 61.176 62.300 -0.118 0.000 0.982 45 V CB 1.273 33.059 31.823 -0.062 0.000 1.039 45 V HN 0.580 nan 8.190 nan 0.000 0.437 46 F N 1.721 121.699 119.950 0.047 0.000 2.382 46 F HA 0.558 5.091 4.527 0.010 0.000 0.361 46 F C 0.247 175.931 175.800 -0.193 0.000 1.109 46 F CA -0.386 57.568 58.000 -0.077 0.000 1.031 46 F CB 1.135 40.289 39.000 0.257 0.000 1.234 46 F HN 0.582 nan 8.300 nan 0.000 0.445 47 N N 3.350 121.837 118.700 -0.355 0.000 2.443 47 N HA 0.456 5.201 4.740 0.010 0.000 0.269 47 N C -1.411 173.919 175.510 -0.301 0.000 0.985 47 N CA -0.679 52.172 53.050 -0.331 0.000 0.921 47 N CB 1.467 39.406 38.487 -0.915 0.000 1.195 47 N HN 0.383 nan 8.380 nan 0.000 0.492 48 Y N 0.184 120.788 120.300 0.507 0.000 2.567 48 Y HA 0.600 5.156 4.550 0.010 0.000 0.333 48 Y C 0.284 176.577 175.900 0.654 0.000 1.106 48 Y CA -0.809 57.583 58.100 0.487 0.000 1.157 48 Y CB 1.910 40.605 38.460 0.393 0.000 1.277 48 Y HN 0.221 nan 8.280 nan 0.000 0.490 49 T N 2.650 117.574 114.554 0.616 0.000 2.928 49 T HA 0.352 4.708 4.350 0.010 0.000 0.296 49 T C -0.438 174.451 174.700 0.316 0.000 1.000 49 T CA -0.524 61.838 62.100 0.436 0.000 0.989 49 T CB 1.734 70.824 68.868 0.369 0.000 1.005 49 T HN 0.426 nan 8.240 nan 0.000 0.442 50 L N 2.441 123.843 121.223 0.300 0.000 3.517 50 L HA 0.467 4.812 4.340 0.010 0.000 0.192 50 L C 1.982 178.930 176.870 0.131 0.000 1.303 50 L CA 0.336 55.284 54.840 0.180 0.000 1.685 50 L CB -0.601 41.529 42.059 0.119 0.000 1.877 50 L HN 0.624 nan 8.230 nan 0.000 0.882 51 N N -0.222 118.565 118.700 0.146 0.000 2.036 51 N HA -0.165 4.581 4.740 0.010 0.000 0.195 51 N C 1.183 176.728 175.510 0.059 0.000 1.037 51 N CA 2.352 55.453 53.050 0.084 0.000 0.855 51 N CB 0.274 38.818 38.487 0.095 0.000 1.033 51 N HN 0.683 nan 8.380 nan 0.000 0.423 52 G N -0.704 108.130 108.800 0.056 0.000 4.452 52 G HA2 -0.021 3.945 3.960 0.010 0.000 0.157 52 G HA3 -0.021 3.945 3.960 0.010 0.000 0.157 52 G C -0.428 174.446 174.900 -0.044 0.000 0.823 52 G CA -0.373 44.732 45.100 0.008 0.000 0.808 52 G HN 0.153 nan 8.290 nan 0.000 0.443 53 E N 1.496 121.668 120.200 -0.046 0.000 2.345 53 E HA 0.404 4.760 4.350 0.010 0.000 0.259 53 E C 0.227 176.678 176.600 -0.249 0.000 1.117 53 E CA -0.296 55.972 56.400 -0.220 0.000 0.913 53 E CB 0.753 30.244 29.700 -0.348 0.000 1.057 53 E HN 0.703 nan 8.360 nan 0.000 0.432 54 Q N 0.482 119.995 119.800 -0.478 0.000 2.266 54 Q HA 0.584 4.929 4.340 0.010 0.000 0.261 54 Q C -1.123 174.659 176.000 -0.363 0.000 0.985 54 Q CA -0.699 54.869 55.803 -0.392 0.000 0.873 54 Q CB 1.137 29.099 28.738 -1.294 0.000 1.306 54 Q HN 0.418 nan 8.270 nan 0.000 0.447 55 Y N -0.085 120.413 120.300 0.330 0.000 2.581 55 Y HA 0.559 5.115 4.550 0.010 0.000 0.345 55 Y C -0.505 175.784 175.900 0.649 0.000 1.036 55 Y CA -0.632 57.709 58.100 0.403 0.000 1.042 55 Y CB 2.854 41.512 38.460 0.330 0.000 1.289 55 Y HN 0.909 nan 8.280 nan 0.000 0.471 56 S N 0.889 117.043 115.700 0.758 0.000 2.564 56 S HA 0.642 5.117 4.470 0.010 0.000 0.274 56 S C -1.406 173.581 174.600 0.645 0.000 1.124 56 S CA -0.861 57.757 58.200 0.697 0.000 0.869 56 S CB 1.716 65.196 63.200 0.466 0.000 1.105 56 S HN 0.545 nan 8.310 nan 0.000 0.472 57 F N 2.795 122.997 119.950 0.420 0.000 2.382 57 F HA 0.628 5.161 4.527 0.009 0.000 0.331 57 F C -0.065 175.693 175.800 -0.070 0.000 1.121 57 F CA 0.488 58.386 58.000 -0.169 0.000 1.183 57 F CB 0.645 39.393 39.000 -0.420 0.000 1.207 57 F HN 0.929 nan 8.300 nan 0.000 0.555 58 D N 4.640 124.310 120.400 -1.218 0.000 2.898 58 D HA 0.034 4.680 4.640 0.010 0.000 0.254 58 D C -3.374 172.517 176.300 -0.681 0.000 1.107 58 D CA -1.146 52.454 54.000 -0.667 0.000 0.729 58 D CB 1.504 42.187 40.800 -0.194 0.000 1.734 58 D HN 0.247 nan 8.370 nan 0.000 0.452 59 P HA 0.205 nan 4.420 nan 0.000 0.256 59 P C 0.575 177.787 177.300 -0.146 0.000 1.688 59 P CA -0.170 62.800 63.100 -0.215 0.000 1.162 59 P CB -0.257 31.421 31.700 -0.038 0.000 1.870 60 I N -0.084 120.380 120.570 -0.177 0.000 3.503 60 I HA 0.379 4.555 4.170 0.010 0.000 0.240 60 I C 0.318 176.392 176.117 -0.073 0.000 1.315 60 I CA -0.921 60.319 61.300 -0.101 0.000 0.759 60 I CB 0.023 37.973 38.000 -0.083 0.000 1.733 60 I HN 0.034 nan 8.210 nan 0.000 0.854 61 S N 1.574 117.246 115.700 -0.048 0.000 2.513 61 S HA 0.426 4.901 4.470 0.010 0.000 0.276 61 S C -2.362 172.210 174.600 -0.046 0.000 1.254 61 S CA -1.237 56.940 58.200 -0.039 0.000 1.053 61 S CB 0.431 63.619 63.200 -0.021 0.000 0.958 61 S HN 0.536 nan 8.310 nan 0.000 0.491 62 P HA 0.382 nan 4.420 nan 0.000 0.280 62 P C -1.049 176.223 177.300 -0.046 0.000 1.300 62 P CA -0.043 63.020 63.100 -0.063 0.000 0.785 62 P CB 0.624 32.281 31.700 -0.073 0.000 0.874 69 N N -0.256 118.486 118.700 0.069 0.000 2.305 69 N HA 0.059 4.805 4.740 0.010 0.000 0.179 69 N C 1.551 177.150 175.510 0.148 0.000 1.019 69 N CA 0.839 53.929 53.050 0.066 0.000 0.869 69 N CB -0.051 38.449 38.487 0.021 0.000 1.000 69 N HN 0.521 nan 8.380 nan 0.000 0.431 70 I N 0.966 121.611 120.570 0.125 0.000 2.163 70 I HA -0.057 4.119 4.170 0.010 0.000 0.240 70 I C 2.293 178.510 176.117 0.167 0.000 1.081 70 I CA 1.039 62.421 61.300 0.136 0.000 1.353 70 I CB -0.752 37.327 38.000 0.131 0.000 1.054 70 I HN 0.150 nan 8.210 nan 0.000 0.407 71 A N -0.619 122.308 122.820 0.179 0.000 1.972 71 A HA -0.267 4.059 4.320 0.010 0.000 0.219 71 A C 2.218 179.890 177.584 0.147 0.000 1.169 71 A CA 1.445 53.597 52.037 0.192 0.000 0.635 71 A CB -1.498 17.587 19.000 0.142 0.000 0.810 71 A HN 0.657 nan 8.150 nan 0.000 0.446 72 W N 0.943 122.227 121.300 -0.027 0.000 2.350 72 W HA -0.218 4.447 4.660 0.009 0.000 0.289 72 W C 2.069 178.484 176.519 -0.173 0.000 1.215 72 W CA 1.940 59.239 57.345 -0.077 0.000 1.236 72 W CB -0.001 29.423 29.460 -0.061 0.000 1.130 72 W HN 0.368 nan 8.180 nan 0.000 0.541 73 Q N -0.919 118.710 119.800 -0.286 0.000 2.226 73 Q HA -0.197 4.148 4.340 0.010 0.000 0.204 73 Q C 0.973 176.423 176.000 -0.917 0.000 0.975 73 Q CA 1.547 56.946 55.803 -0.672 0.000 0.866 73 Q CB -0.781 27.518 28.738 -0.733 0.000 0.915 73 Q HN 0.573 nan 8.270 nan 0.000 0.440 74 Y N -0.204 119.924 120.300 -0.287 0.000 2.584 74 Y HA 0.199 4.755 4.550 0.009 0.000 0.254 74 Y C 0.957 176.661 175.900 -0.326 0.000 1.177 74 Y CA -0.563 57.357 58.100 -0.300 0.000 1.216 74 Y CB 0.186 38.535 38.460 -0.184 0.000 1.172 74 Y HN -0.082 nan 8.280 nan 0.000 0.529 75 S N -1.066 114.432 115.700 -0.337 0.000 2.652 75 S HA 0.131 4.607 4.470 0.010 0.000 0.270 75 S C 0.588 174.954 174.600 -0.390 0.000 1.243 75 S CA -0.554 57.465 58.200 -0.301 0.000 0.999 75 S CB 1.226 64.252 63.200 -0.290 0.000 0.973 75 S HN 0.140 nan 8.310 nan 0.000 0.544 76 D N 0.656 120.885 120.400 -0.285 0.000 2.178 76 D HA -0.045 4.601 4.640 0.010 0.000 0.202 76 D C 1.872 177.843 176.300 -0.547 0.000 0.974 76 D CA 0.725 54.523 54.000 -0.336 0.000 0.841 76 D CB -0.503 40.184 40.800 -0.189 0.000 0.953 76 D HN 0.357 nan 8.370 nan 0.000 0.478 77 V N 1.143 120.738 119.914 -0.533 0.000 2.626 77 V HA -0.208 3.917 4.120 0.010 0.000 0.252 77 V C 2.108 177.872 176.094 -0.551 0.000 1.067 77 V CA 1.413 63.381 62.300 -0.553 0.000 1.081 77 V CB -0.620 31.123 31.823 -0.133 0.000 0.686 77 V HN 0.181 nan 8.190 nan 0.000 0.468 78 N N 0.774 118.997 118.700 -0.796 0.000 2.120 78 N HA -0.151 4.595 4.740 0.010 0.000 0.188 78 N C 1.585 176.777 175.510 -0.530 0.000 1.024 78 N CA 1.723 54.166 53.050 -1.011 0.000 0.852 78 N CB -0.244 37.427 38.487 -1.361 0.000 1.003 78 N HN 0.247 nan 8.380 nan 0.000 0.424 79 V N -0.151 119.471 119.914 -0.487 0.000 2.343 79 V HA -0.169 3.956 4.120 0.010 0.000 0.247 79 V C 2.346 178.342 176.094 -0.164 0.000 1.051 79 V CA 1.400 63.558 62.300 -0.237 0.000 1.036 79 V CB -0.552 31.138 31.823 -0.221 0.000 0.654 79 V HN 0.202 nan 8.190 nan 0.000 0.451 80 V N 0.391 120.057 119.914 -0.413 0.000 2.295 80 V HA -0.247 3.879 4.120 0.010 0.000 0.246 80 V C 2.737 178.444 176.094 -0.645 0.000 1.049 80 V CA 2.029 63.963 62.300 -0.609 0.000 1.024 80 V CB -1.148 30.134 31.823 -0.900 0.000 0.648 80 V HN 0.555 nan 8.190 nan 0.000 0.447 81 A N -0.339 122.089 122.820 -0.654 0.000 1.933 81 A HA -0.158 4.168 4.320 0.010 0.000 0.218 81 A C 2.376 179.998 177.584 0.064 0.000 1.175 81 A CA 2.111 54.007 52.037 -0.235 0.000 0.628 81 A CB -0.612 18.477 19.000 0.149 0.000 0.814 81 A HN 0.351 nan 8.150 nan 0.000 0.444 82 V N -0.722 119.176 119.914 -0.026 0.000 2.379 82 V HA -0.200 3.926 4.120 0.010 0.000 0.245 82 V C 2.426 178.432 176.094 -0.146 0.000 1.044 82 V CA 1.878 64.147 62.300 -0.051 0.000 1.036 82 V CB -0.982 30.808 31.823 -0.056 0.000 0.664 82 V HN 0.636 nan 8.190 nan 0.000 0.453 83 H N -0.861 118.138 119.070 -0.118 0.000 2.387 83 H HA -0.160 4.402 4.556 0.010 0.000 0.299 83 H C 2.365 177.641 175.328 -0.086 0.000 1.090 83 H CA 1.909 57.880 56.048 -0.127 0.000 1.332 83 H CB -0.266 29.431 29.762 -0.108 0.000 1.386 83 H HN 0.524 nan 8.280 nan 0.000 0.516 84 H N 0.725 119.784 119.070 -0.019 0.000 2.353 84 H HA -0.055 4.506 4.556 0.009 0.000 0.300 84 H C 2.080 177.425 175.328 0.028 0.000 1.090 84 H CA 1.322 57.427 56.048 0.095 0.000 1.327 84 H CB 0.140 30.070 29.762 0.280 0.000 1.383 84 H HN 0.333 nan 8.280 nan 0.000 0.508 85 A N 1.199 124.093 122.820 0.122 0.000 1.933 85 A HA -0.090 4.236 4.320 0.010 0.000 0.218 85 A C 2.856 180.381 177.584 -0.098 0.000 1.175 85 A CA 1.141 53.246 52.037 0.113 0.000 0.628 85 A CB -0.758 18.331 19.000 0.150 0.000 0.814 85 A HN 0.416 nan 8.150 nan 0.000 0.444 86 L N -0.792 120.238 121.223 -0.321 0.000 2.027 86 L HA -0.147 4.199 4.340 0.010 0.000 0.206 86 L C 2.524 179.029 176.870 -0.609 0.000 1.074 86 L CA 1.021 55.409 54.840 -0.753 0.000 0.745 86 L CB -0.545 40.730 42.059 -1.305 0.000 0.898 86 L HN 0.358 nan 8.230 nan 0.000 0.433 87 L N -0.359 120.713 121.223 -0.251 0.000 2.127 87 L HA -0.184 4.162 4.340 0.010 0.000 0.211 87 L C 2.385 179.229 176.870 -0.042 0.000 1.089 87 L CA 1.815 56.714 54.840 0.097 0.000 0.757 87 L CB -0.765 41.409 42.059 0.191 0.000 0.899 87 L HN 0.463 nan 8.230 nan 0.000 0.434 88 T N -4.959 109.453 114.554 -0.236 0.000 3.122 88 T HA 0.039 4.394 4.350 0.010 0.000 0.250 88 T C 1.718 176.177 174.700 -0.401 0.000 1.067 88 T CA 0.392 62.355 62.100 -0.228 0.000 0.966 88 T CB 0.068 68.775 68.868 -0.269 0.000 1.002 88 T HN 0.341 nan 8.240 nan 0.000 0.542 89 S N 0.735 116.120 115.700 -0.524 0.000 2.436 89 S HA 0.370 4.846 4.470 0.010 0.000 0.228 89 S C 2.122 176.550 174.600 -0.286 0.000 1.014 89 S CA 0.752 58.495 58.200 -0.761 0.000 0.950 89 S CB -0.673 62.152 63.200 -0.626 0.000 0.784 89 S HN 1.175 nan 8.310 nan 0.000 0.504 90 G N 0.698 109.415 108.800 -0.139 0.000 2.238 90 G HA2 -0.185 3.781 3.960 0.010 0.000 0.217 90 G HA3 -0.185 3.781 3.960 0.010 0.000 0.217 90 G C -0.004 174.913 174.900 0.029 0.000 0.996 90 G CA -0.055 45.044 45.100 -0.002 0.000 0.632 90 G HN 0.496 nan 8.290 nan 0.000 0.503 91 L N 3.373 124.565 121.223 -0.051 0.000 2.485 91 L HA 0.294 4.640 4.340 0.010 0.000 0.275 91 L C -1.114 175.815 176.870 0.098 0.000 1.207 91 L CA -1.258 53.562 54.840 -0.034 0.000 0.855 91 L CB 0.375 42.285 42.059 -0.248 0.000 1.114 91 L HN 0.103 nan 8.230 nan 0.000 0.485 92 P HA 0.055 nan 4.420 nan 0.000 0.276 92 P C -0.444 176.633 177.300 -0.373 0.000 1.235 92 P CA -0.336 62.703 63.100 -0.102 0.000 0.772 92 P CB 0.861 32.515 31.700 -0.078 0.000 0.871 93 V N 3.440 122.973 119.914 -0.635 0.000 2.720 93 V HA 0.154 4.280 4.120 0.010 0.000 0.307 93 V C 1.144 176.719 176.094 -0.865 0.000 1.071 93 V CA 1.353 62.820 62.300 -1.389 0.000 1.199 93 V CB -0.351 31.023 31.823 -0.747 0.000 0.900 93 V HN 1.029 nan 8.190 nan 0.000 0.494 94 S N 2.692 117.853 115.700 -0.898 0.000 2.656 94 S HA 0.392 4.868 4.470 0.010 0.000 0.265 94 S C -1.104 173.443 174.600 -0.089 0.000 1.132 94 S CA -1.135 56.880 58.200 -0.307 0.000 0.819 94 S CB 1.217 64.311 63.200 -0.178 0.000 1.119 94 S HN 0.616 nan 8.310 nan 0.000 0.476 95 E N 0.416 120.596 120.200 -0.034 0.000 2.338 95 E HA 0.527 4.883 4.350 0.010 0.000 0.272 95 E C -0.466 176.152 176.600 0.029 0.000 1.029 95 E CA -0.491 55.918 56.400 0.016 0.000 0.872 95 E CB 1.313 31.012 29.700 -0.002 0.000 1.015 95 E HN 0.673 nan 8.360 nan 0.000 0.417 96 V N -0.101 119.834 119.914 0.034 0.000 2.971 96 V HA 0.462 4.588 4.120 0.010 0.000 0.309 96 V C -0.825 175.223 176.094 -0.076 0.000 1.130 96 V CA -1.213 61.078 62.300 -0.015 0.000 0.964 96 V CB 2.250 34.066 31.823 -0.011 0.000 1.029 96 V HN 0.420 nan 8.190 nan 0.000 0.427 97 D N 2.679 123.013 120.400 -0.110 0.000 2.181 97 D HA 0.792 5.437 4.640 0.010 0.000 0.248 97 D C -0.215 175.946 176.300 -0.232 0.000 1.020 97 D CA 0.075 53.988 54.000 -0.145 0.000 0.891 97 D CB 2.225 42.951 40.800 -0.123 0.000 1.187 97 D HN 0.947 nan 8.370 nan 0.000 0.443 98 I N -2.616 117.792 120.570 -0.271 0.000 2.969 98 I HA 0.653 4.828 4.170 0.010 0.000 0.307 98 I C -1.294 174.636 176.117 -0.312 0.000 1.149 98 I CA -1.085 60.004 61.300 -0.350 0.000 1.008 98 I CB 2.290 40.029 38.000 -0.435 0.000 1.232 98 I HN -0.037 nan 8.210 nan 0.000 0.435 99 V N 3.426 123.153 119.914 -0.312 0.000 2.409 99 V HA 0.420 4.546 4.120 0.010 0.000 0.290 99 V C 0.328 176.370 176.094 -0.087 0.000 1.017 99 V CA -0.438 61.767 62.300 -0.160 0.000 0.841 99 V CB 0.923 32.693 31.823 -0.089 0.000 1.003 99 V HN 1.122 nan 8.190 nan 0.000 0.426 100 C N 2.476 121.740 119.300 -0.059 0.000 2.604 100 C HA 1.031 5.497 4.460 0.010 0.000 0.416 100 C C 0.640 175.664 174.990 0.057 0.000 1.566 100 C CA -0.193 58.821 59.018 -0.007 0.000 1.812 100 C CB 1.415 29.164 27.740 0.015 0.000 2.028 100 C HN 0.892 nan 8.230 nan 0.000 0.489 101 T N -1.190 113.411 114.554 0.077 0.000 2.906 101 T HA 0.729 5.085 4.350 0.010 0.000 0.295 101 T C -1.145 173.602 174.700 0.079 0.000 1.075 101 T CA -0.607 61.535 62.100 0.069 0.000 1.005 101 T CB 1.197 70.100 68.868 0.058 0.000 1.136 101 T HN 0.803 nan 8.240 nan 0.000 0.498 102 L N 1.663 122.943 121.223 0.095 0.000 2.408 102 L HA 0.521 4.866 4.340 0.010 0.000 0.268 102 L C -2.641 174.297 176.870 0.113 0.000 0.986 102 L CA -2.718 52.188 54.840 0.110 0.000 0.820 102 L CB 2.952 45.133 42.059 0.204 0.000 1.303 102 L HN 0.480 nan 8.230 nan 0.000 0.411 103 P HA 0.061 nan 4.420 nan 0.000 0.267 103 P C 0.949 178.342 177.300 0.155 0.000 1.200 103 P CA -0.038 63.126 63.100 0.107 0.000 0.772 103 P CB 0.699 32.456 31.700 0.095 0.000 0.855 104 L N 1.836 123.159 121.223 0.167 0.000 2.010 104 L HA -0.285 4.061 4.340 0.010 0.000 0.219 104 L C 2.116 179.158 176.870 0.286 0.000 1.077 104 L CA 2.684 57.682 54.840 0.263 0.000 0.773 104 L CB -1.393 40.801 42.059 0.226 0.000 0.892 104 L HN 0.513 nan 8.230 nan 0.000 0.436 105 T N -4.529 110.140 114.554 0.192 0.000 3.160 105 T HA -0.022 4.334 4.350 0.010 0.000 0.257 105 T C 1.446 176.232 174.700 0.144 0.000 1.147 105 T CA 0.463 62.658 62.100 0.159 0.000 1.064 105 T CB 0.072 69.001 68.868 0.102 0.000 0.949 105 T HN 0.254 nan 8.240 nan 0.000 0.526 106 E N -0.153 120.141 120.200 0.157 0.000 2.290 106 E HA 0.163 4.519 4.350 0.010 0.000 0.199 106 E C 1.334 177.994 176.600 0.101 0.000 0.912 106 E CA 0.258 56.745 56.400 0.145 0.000 0.924 106 E CB -0.241 29.560 29.700 0.168 0.000 0.901 106 E HN 0.636 nan 8.360 nan 0.000 0.487 107 Y N -0.091 120.196 120.300 -0.021 0.000 2.286 107 Y HA -0.067 4.489 4.550 0.010 0.000 0.293 107 Y C 0.147 175.847 175.900 -0.334 0.000 1.124 107 Y CA 0.982 58.960 58.100 -0.203 0.000 1.178 107 Y CB 0.361 38.623 38.460 -0.329 0.000 1.010 107 Y HN -0.131 nan 8.280 nan 0.000 0.536 108 Y N 0.943 121.358 120.300 0.192 0.000 2.429 108 Y HA 0.278 4.834 4.550 0.010 0.000 0.342 108 Y C 0.079 176.012 175.900 0.056 0.000 1.004 108 Y CA -1.558 56.613 58.100 0.118 0.000 1.075 108 Y CB 0.820 39.378 38.460 0.164 0.000 1.214 108 Y HN 0.087 nan 8.280 nan 0.000 0.455 109 D N 0.550 121.065 120.400 0.191 0.000 2.478 109 D HA 0.129 4.775 4.640 0.010 0.000 0.269 109 D C 1.227 177.587 176.300 0.101 0.000 1.232 109 D CA -0.642 53.420 54.000 0.103 0.000 1.059 109 D CB 0.515 41.347 40.800 0.053 0.000 1.104 109 D HN 0.530 nan 8.370 nan 0.000 0.566 110 R N -0.727 119.804 120.500 0.053 0.000 2.170 110 R HA -0.141 4.204 4.340 0.010 0.000 0.242 110 R C 0.375 176.690 176.300 0.024 0.000 1.145 110 R CA 1.200 57.317 56.100 0.028 0.000 0.984 110 R CB -0.227 30.079 30.300 0.010 0.000 0.869 110 R HN 0.392 nan 8.270 nan 0.000 0.455 111 N N 1.096 119.817 118.700 0.036 0.000 2.268 111 N HA -0.003 4.742 4.740 0.010 0.000 0.204 111 N C -0.561 174.969 175.510 0.033 0.000 1.124 111 N CA 0.141 53.207 53.050 0.026 0.000 0.838 111 N CB 0.397 38.900 38.487 0.026 0.000 0.994 111 N HN 0.189 nan 8.380 nan 0.000 0.489 112 N N 1.001 119.732 118.700 0.052 0.000 2.725 112 N HA -0.163 4.582 4.740 0.010 0.000 0.249 112 N C -0.849 174.744 175.510 0.138 0.000 1.103 112 N CA 0.805 53.861 53.050 0.010 0.000 0.707 112 N CB -1.085 37.325 38.487 -0.129 0.000 1.043 112 N HN 0.402 nan 8.380 nan 0.000 0.553 113 Q N 0.198 120.131 119.800 0.220 0.000 2.271 113 Q HA 0.403 4.749 4.340 0.010 0.000 0.258 113 Q C -2.170 173.989 176.000 0.264 0.000 0.936 113 Q CA -1.583 54.352 55.803 0.221 0.000 0.909 113 Q CB 1.514 30.313 28.738 0.102 0.000 1.253 113 Q HN 0.127 nan 8.270 nan 0.000 0.440 114 P HA -0.119 nan 4.420 nan 0.000 0.265 114 P C -0.144 177.048 177.300 -0.181 0.000 1.187 114 P CA 0.062 63.076 63.100 -0.145 0.000 0.766 114 P CB 0.570 32.156 31.700 -0.190 0.000 0.820 115 N N 2.315 120.832 118.700 -0.304 0.000 2.602 115 N HA 0.043 4.789 4.740 0.010 0.000 0.238 115 N C 0.826 176.201 175.510 -0.225 0.000 1.084 115 N CA 0.046 52.981 53.050 -0.191 0.000 0.952 115 N CB -0.076 38.328 38.487 -0.138 0.000 1.244 115 N HN 0.185 nan 8.380 nan 0.000 0.512 116 T N 2.195 116.650 114.554 -0.165 0.000 2.721 116 T HA -0.192 4.164 4.350 0.010 0.000 0.268 116 T C 1.344 175.972 174.700 -0.121 0.000 1.038 116 T CA 1.468 63.484 62.100 -0.140 0.000 1.145 116 T CB 0.118 68.932 68.868 -0.090 0.000 0.858 116 T HN 0.590 nan 8.240 nan 0.000 0.459 117 E N 0.982 121.115 120.200 -0.112 0.000 2.038 117 E HA -0.151 4.205 4.350 0.010 0.000 0.195 117 E C 2.396 178.918 176.600 -0.130 0.000 1.000 117 E CA 1.151 57.483 56.400 -0.113 0.000 0.803 117 E CB -0.177 29.453 29.700 -0.115 0.000 0.750 117 E HN 0.387 nan 8.360 nan 0.000 0.448 118 N N 0.875 119.499 118.700 -0.127 0.000 2.120 118 N HA -0.132 4.614 4.740 0.010 0.000 0.188 118 N C 1.949 177.479 175.510 0.034 0.000 1.024 118 N CA 0.956 53.968 53.050 -0.064 0.000 0.852 118 N CB -0.286 38.215 38.487 0.024 0.000 1.003 118 N HN 0.181 nan 8.380 nan 0.000 0.424 119 I N 1.338 121.863 120.570 -0.076 0.000 2.163 119 I HA -0.225 3.951 4.170 0.010 0.000 0.243 119 I C 1.999 178.114 176.117 -0.003 0.000 1.085 119 I CA 1.162 62.424 61.300 -0.064 0.000 1.347 119 I CB -0.159 37.724 38.000 -0.196 0.000 1.044 119 I HN 0.063 nan 8.210 nan 0.000 0.408 120 E N 0.535 120.714 120.200 -0.034 0.000 2.072 120 E HA -0.201 4.155 4.350 0.010 0.000 0.190 120 E C 2.158 178.753 176.600 -0.008 0.000 0.982 120 E CA 0.851 57.239 56.400 -0.020 0.000 0.803 120 E CB -0.433 29.242 29.700 -0.041 0.000 0.755 120 E HN 0.422 nan 8.360 nan 0.000 0.453 121 R N 0.911 121.391 120.500 -0.033 0.000 2.105 121 R HA -0.142 4.204 4.340 0.010 0.000 0.239 121 R C 2.197 178.553 176.300 0.095 0.000 1.135 121 R CA 1.194 57.264 56.100 -0.051 0.000 0.967 121 R CB 0.137 30.280 30.300 -0.261 0.000 0.861 121 R HN -0.113 nan 8.270 nan 0.000 0.442 122 K N 1.152 121.667 120.400 0.192 0.000 2.002 122 K HA -0.131 4.195 4.320 0.010 0.000 0.209 122 K C 1.905 178.544 176.600 0.065 0.000 1.048 122 K CA 1.692 58.069 56.287 0.150 0.000 0.930 122 K CB -0.160 32.428 32.500 0.147 0.000 0.714 122 K HN 0.203 nan 8.250 nan 0.000 0.438 123 K N 0.154 120.617 120.400 0.105 0.000 2.044 123 K HA -0.135 4.191 4.320 0.010 0.000 0.210 123 K C 2.141 178.796 176.600 0.092 0.000 1.049 123 K CA 1.497 57.867 56.287 0.137 0.000 0.927 123 K CB -0.231 32.319 32.500 0.082 0.000 0.713 123 K HN 0.155 nan 8.250 nan 0.000 0.443 124 A N 1.775 124.609 122.820 0.023 0.000 1.978 124 A HA -0.253 4.073 4.320 0.010 0.000 0.220 124 A C 1.930 179.480 177.584 -0.057 0.000 1.170 124 A CA 1.939 53.971 52.037 -0.008 0.000 0.636 124 A CB -0.699 18.284 19.000 -0.027 0.000 0.810 124 A HN 0.310 nan 8.150 nan 0.000 0.448 125 N N -0.513 118.097 118.700 -0.150 0.000 2.061 125 N HA -0.154 4.591 4.740 0.010 0.000 0.193 125 N C 1.000 176.287 175.510 -0.371 0.000 1.030 125 N CA 1.727 54.581 53.050 -0.326 0.000 0.856 125 N CB -0.529 37.631 38.487 -0.545 0.000 1.023 125 N HN 0.486 nan 8.380 nan 0.000 0.424 126 F N -0.527 119.386 119.950 -0.061 0.000 2.805 126 F HA 0.145 4.677 4.527 0.010 0.000 0.301 126 F C 1.961 177.756 175.800 -0.008 0.000 1.196 126 F CA 0.044 58.012 58.000 -0.054 0.000 1.439 126 F CB 0.082 39.030 39.000 -0.087 0.000 1.117 126 F HN -0.044 nan 8.300 nan 0.000 0.581 127 R N 0.567 121.121 120.500 0.089 0.000 2.300 127 R HA 0.082 4.428 4.340 0.010 0.000 0.199 127 R C 0.337 176.667 176.300 0.049 0.000 0.920 127 R CA 0.082 56.224 56.100 0.071 0.000 1.046 127 R CB 0.148 30.470 30.300 0.036 0.000 0.984 127 R HN 0.045 nan 8.270 nan 0.000 0.493 128 K N 1.508 121.924 120.400 0.026 0.000 2.350 128 K HA 0.043 4.368 4.320 0.010 0.000 0.279 128 K C -0.501 176.127 176.600 0.046 0.000 1.027 128 K CA 0.308 56.602 56.287 0.012 0.000 0.969 128 K CB 0.861 33.339 32.500 -0.038 0.000 0.954 128 K HN -0.040 nan 8.250 nan 0.000 0.474 129 K N 3.049 123.470 120.400 0.035 0.000 2.339 129 K HA 0.243 4.569 4.320 0.010 0.000 0.286 129 K C -0.122 176.492 176.600 0.023 0.000 1.050 129 K CA -0.099 56.208 56.287 0.034 0.000 0.956 129 K CB 0.652 33.173 32.500 0.035 0.000 0.990 129 K HN 0.485 nan 8.250 nan 0.000 0.475 130 I N 1.701 122.256 120.570 -0.025 0.000 2.740 130 I HA 0.360 4.536 4.170 0.010 0.000 0.303 130 I C -0.826 175.303 176.117 0.020 0.000 1.044 130 I CA -0.383 60.897 61.300 -0.033 0.000 1.064 130 I CB 2.159 40.005 38.000 -0.257 0.000 1.249 130 I HN 0.793 nan 8.210 nan 0.000 0.433 131 T N 4.505 119.143 114.554 0.141 0.000 2.912 131 T HA 0.546 4.902 4.350 0.010 0.000 0.299 131 T C -1.176 173.655 174.700 0.218 0.000 1.052 131 T CA -0.695 61.494 62.100 0.147 0.000 0.996 131 T CB 1.708 70.660 68.868 0.140 0.000 1.070 131 T HN 0.450 nan 8.240 nan 0.000 0.465 132 L N 2.520 123.817 121.223 0.123 0.000 2.322 132 L HA 0.629 4.975 4.340 0.010 0.000 0.281 132 L C -0.617 176.183 176.870 -0.116 0.000 1.014 132 L CA -0.553 54.287 54.840 -0.001 0.000 0.815 132 L CB 1.241 43.325 42.059 0.042 0.000 1.247 132 L HN 0.697 nan 8.230 nan 0.000 0.421 133 N N 3.603 122.138 118.700 -0.275 0.000 2.468 133 N HA 0.362 5.107 4.740 0.010 0.000 0.265 133 N C 0.652 176.001 175.510 -0.268 0.000 1.199 133 N CA 0.997 53.842 53.050 -0.342 0.000 0.928 133 N CB 0.773 38.875 38.487 -0.641 0.000 1.059 133 N HN 0.894 nan 8.380 nan 0.000 0.467 134 G N 1.065 109.750 108.800 -0.192 0.000 2.359 134 G HA2 0.088 4.054 3.960 0.010 0.000 0.298 134 G HA3 0.088 4.054 3.960 0.010 0.000 0.298 134 G C 0.308 175.127 174.900 -0.135 0.000 1.030 134 G CA 0.331 45.338 45.100 -0.155 0.000 1.149 134 G HN 0.978 nan 8.290 nan 0.000 0.512 135 G N -1.068 107.674 108.800 -0.095 0.000 2.325 135 G HA2 0.496 4.461 3.960 0.010 0.000 0.297 135 G HA3 0.496 4.461 3.960 0.010 0.000 0.297 135 G C -1.694 173.190 174.900 -0.026 0.000 1.448 135 G CA -0.129 44.933 45.100 -0.063 0.000 0.838 135 G HN 0.325 nan 8.290 nan 0.000 0.579 136 D N -0.210 120.183 120.400 -0.012 0.000 2.269 136 D HA 0.717 5.362 4.640 0.010 0.000 0.244 136 D C -0.026 176.303 176.300 0.049 0.000 0.992 136 D CA 0.063 54.062 54.000 -0.001 0.000 0.894 136 D CB 2.123 42.898 40.800 -0.042 0.000 1.248 136 D HN 0.347 nan 8.370 nan 0.000 0.468 137 T N 1.143 115.741 114.554 0.073 0.000 2.929 137 T HA 0.384 4.740 4.350 0.010 0.000 0.284 137 T C 0.373 175.185 174.700 0.186 0.000 1.014 137 T CA -0.555 61.651 62.100 0.177 0.000 1.051 137 T CB 0.594 69.504 68.868 0.070 0.000 1.028 137 T HN 0.092 nan 8.240 nan 0.000 0.485 138 F N 1.396 121.425 119.950 0.132 0.000 2.485 138 F HA 0.288 4.820 4.527 0.010 0.000 0.327 138 F C 1.520 177.407 175.800 0.145 0.000 1.203 138 F CA -0.158 57.903 58.000 0.100 0.000 1.295 138 F CB 0.250 39.289 39.000 0.064 0.000 1.191 138 F HN 0.361 nan 8.300 nan 0.000 0.588 139 T N 3.581 118.285 114.554 0.250 0.000 2.842 139 T HA 0.429 4.784 4.350 0.010 0.000 0.308 139 T C 0.031 174.809 174.700 0.130 0.000 1.041 139 T CA -0.455 61.749 62.100 0.173 0.000 0.964 139 T CB -0.036 68.879 68.868 0.078 0.000 0.972 139 T HN 0.253 nan 8.240 nan 0.000 0.460 140 I N 4.746 125.395 120.570 0.131 0.000 2.494 140 I HA 0.093 4.269 4.170 0.010 0.000 0.289 140 I C 1.267 177.391 176.117 0.012 0.000 1.106 140 I CA -0.247 61.056 61.300 0.006 0.000 1.369 140 I CB 0.490 38.454 38.000 -0.061 0.000 1.410 140 I HN 0.416 nan 8.210 nan 0.000 0.523 141 K N 4.164 124.553 120.400 -0.018 0.000 2.564 141 K HA 0.103 4.429 4.320 0.010 0.000 0.204 141 K C 0.105 176.688 176.600 -0.028 0.000 1.073 141 K CA 0.341 56.621 56.287 -0.012 0.000 1.137 141 K CB -0.283 32.208 32.500 -0.015 0.000 1.490 141 K HN 0.487 nan 8.250 nan 0.000 0.466 142 D N 0.622 120.993 120.400 -0.048 0.000 2.302 142 D HA 0.213 4.858 4.640 0.010 0.000 0.248 142 D C -1.239 175.008 176.300 -0.088 0.000 1.094 142 D CA -0.137 53.832 54.000 -0.052 0.000 0.897 142 D CB 0.921 41.691 40.800 -0.050 0.000 1.200 142 D HN -0.174 nan 8.370 nan 0.000 0.429 143 V N 4.668 124.546 119.914 -0.060 0.000 2.525 143 V HA 0.372 4.498 4.120 0.010 0.000 0.299 143 V C -0.217 175.858 176.094 -0.032 0.000 1.034 143 V CA -0.885 61.369 62.300 -0.077 0.000 0.863 143 V CB 1.659 33.474 31.823 -0.014 0.000 0.999 143 V HN 0.479 nan 8.190 nan 0.000 0.423 144 K N 3.124 123.495 120.400 -0.049 0.000 2.208 144 K HA 0.808 5.134 4.320 0.010 0.000 0.247 144 K C -1.022 175.594 176.600 0.028 0.000 0.953 144 K CA -0.723 55.562 56.287 -0.003 0.000 0.837 144 K CB 2.792 35.284 32.500 -0.014 0.000 1.131 144 K HN 0.383 nan 8.250 nan 0.000 0.431 145 V N 2.843 122.806 119.914 0.082 0.000 2.588 145 V HA 0.496 4.622 4.120 0.010 0.000 0.304 145 V C -0.218 175.961 176.094 0.142 0.000 1.042 145 V CA -0.756 61.624 62.300 0.134 0.000 0.877 145 V CB 1.686 33.629 31.823 0.199 0.000 0.996 145 V HN 0.659 nan 8.190 nan 0.000 0.425 146 M N 6.198 125.813 119.600 0.025 0.000 2.662 146 M HA 0.564 5.049 4.480 0.010 0.000 0.310 146 M C -2.728 173.345 176.300 -0.378 0.000 1.204 146 M CA -1.881 53.307 55.300 -0.186 0.000 0.891 146 M CB 3.103 35.644 32.600 -0.098 0.000 1.732 146 M HN 0.359 nan 8.290 nan 0.000 0.467 147 P HA 0.120 nan 4.420 nan 0.000 0.276 147 P C -0.577 176.620 177.300 -0.172 0.000 1.252 147 P CA -0.034 62.716 63.100 -0.584 0.000 0.802 147 P CB 0.771 32.071 31.700 -0.667 0.000 1.035 148 E N -0.031 120.144 120.200 -0.041 0.000 2.418 148 E HA -0.067 4.289 4.350 0.010 0.000 0.197 148 E C 1.196 177.803 176.600 0.011 0.000 1.026 148 E CA 1.154 57.558 56.400 0.005 0.000 0.862 148 E CB 0.194 29.917 29.700 0.038 0.000 0.799 148 E HN 0.513 nan 8.360 nan 0.000 0.518 149 S N -1.221 114.490 115.700 0.018 0.000 2.653 149 S HA 0.117 4.593 4.470 0.010 0.000 0.259 149 S C 1.766 176.369 174.600 0.005 0.000 1.076 149 S CA -0.377 57.829 58.200 0.010 0.000 1.051 149 S CB -0.223 62.985 63.200 0.013 0.000 0.994 149 S HN 0.073 nan 8.310 nan 0.000 0.552 150 I N 2.695 123.273 120.570 0.013 0.000 2.194 150 I HA -0.063 4.113 4.170 0.010 0.000 0.246 150 I C -0.947 175.179 176.117 0.016 0.000 1.093 150 I CA 1.283 62.594 61.300 0.018 0.000 1.355 150 I CB -1.500 36.514 38.000 0.023 0.000 1.046 150 I HN 0.259 nan 8.210 nan 0.000 0.413 151 P HA -0.167 nan 4.420 nan 0.000 0.218 151 P C 1.486 178.803 177.300 0.029 0.000 1.148 151 P CA 1.743 64.838 63.100 -0.008 0.000 0.822 151 P CB -0.009 31.674 31.700 -0.029 0.000 0.784 152 A N -0.309 122.515 122.820 0.008 0.000 1.930 152 A HA -0.001 4.324 4.320 0.010 0.000 0.217 152 A C 2.237 179.802 177.584 -0.032 0.000 1.175 152 A CA 1.836 53.869 52.037 -0.008 0.000 0.627 152 A CB -1.583 17.407 19.000 -0.017 0.000 0.815 152 A HN 0.305 nan 8.150 nan 0.000 0.443 153 G N -2.905 105.878 108.800 -0.028 0.000 3.189 153 G HA2 0.148 4.113 3.960 0.010 0.000 0.225 153 G HA3 0.148 4.113 3.960 0.010 0.000 0.225 153 G C 1.035 175.901 174.900 -0.056 0.000 1.159 153 G CA 0.497 45.547 45.100 -0.084 0.000 0.763 153 G HN 0.452 nan 8.290 nan 0.000 0.549 154 Y N 2.309 122.540 120.300 -0.116 0.000 2.163 154 Y HA -0.169 4.391 4.550 0.017 0.000 0.288 154 Y C 2.685 178.511 175.900 -0.122 0.000 1.136 154 Y CA 2.001 60.038 58.100 -0.104 0.000 1.147 154 Y CB -0.039 38.375 38.460 -0.077 0.000 0.987 154 Y HN 0.512 nan 8.280 nan 0.000 0.509 155 E N -1.253 118.791 120.200 -0.259 0.000 2.204 155 E HA -0.122 4.234 4.350 0.010 0.000 0.194 155 E C 1.906 178.286 176.600 -0.368 0.000 0.989 155 E CA 1.477 57.660 56.400 -0.363 0.000 0.824 155 E CB -0.652 28.935 29.700 -0.188 0.000 0.756 155 E HN 0.311 nan 8.360 nan 0.000 0.477 156 V N 1.254 120.943 119.914 -0.375 0.000 2.407 156 V HA -0.166 3.960 4.120 0.010 0.000 0.245 156 V C 2.327 178.191 176.094 -0.383 0.000 1.041 156 V CA 1.250 63.273 62.300 -0.460 0.000 1.040 156 V CB -0.304 31.077 31.823 -0.737 0.000 0.671 156 V HN 0.312 nan 8.190 nan 0.000 0.455 157 L N -0.542 120.482 121.223 -0.332 0.000 2.201 157 L HA -0.203 4.143 4.340 0.010 0.000 0.212 157 L C 2.568 179.275 176.870 -0.272 0.000 1.105 157 L CA 1.313 56.003 54.840 -0.249 0.000 0.775 157 L CB -0.508 41.474 42.059 -0.129 0.000 0.913 157 L HN 0.384 nan 8.230 nan 0.000 0.440 158 Q N -0.120 119.433 119.800 -0.411 0.000 2.170 158 Q HA -0.222 4.123 4.340 0.010 0.000 0.203 158 Q C 1.726 177.594 176.000 -0.221 0.000 0.976 158 Q CA 1.398 56.980 55.803 -0.370 0.000 0.858 158 Q CB 0.055 28.498 28.738 -0.492 0.000 0.907 158 Q HN 0.571 nan 8.270 nan 0.000 0.433 159 E N -0.439 119.632 120.200 -0.215 0.000 2.447 159 E HA 0.004 4.359 4.350 0.010 0.000 0.195 159 E C -0.438 176.085 176.600 -0.129 0.000 1.028 159 E CA -0.205 56.108 56.400 -0.145 0.000 0.876 159 E CB 0.427 30.051 29.700 -0.127 0.000 0.885 159 E HN 0.062 nan 8.360 nan 0.000 0.500 160 L N 1.604 122.723 121.223 -0.174 0.000 2.397 160 L HA 0.116 4.462 4.340 0.010 0.000 0.271 160 L C 0.086 176.909 176.870 -0.077 0.000 1.148 160 L CA 0.166 54.910 54.840 -0.160 0.000 0.825 160 L CB 0.730 42.651 42.059 -0.230 0.000 1.117 160 L HN -0.107 nan 8.230 nan 0.000 0.456 161 D N 0.724 121.105 120.400 -0.033 0.000 2.341 161 D HA 0.042 4.688 4.640 0.010 0.000 0.245 161 D C 0.991 177.293 176.300 0.003 0.000 1.106 161 D CA -0.143 53.854 54.000 -0.005 0.000 0.905 161 D CB 0.958 41.769 40.800 0.018 0.000 1.202 161 D HN 0.569 nan 8.370 nan 0.000 0.426 162 E N 2.784 122.987 120.200 0.006 0.000 2.301 162 E HA -0.229 4.127 4.350 0.010 0.000 0.202 162 E C 1.672 178.288 176.600 0.027 0.000 1.017 162 E CA 0.960 57.368 56.400 0.015 0.000 0.831 162 E CB -0.176 29.533 29.700 0.016 0.000 0.742 162 E HN 0.616 nan 8.360 nan 0.000 0.491 163 L N 0.779 122.021 121.223 0.032 0.000 2.307 163 L HA 0.040 4.386 4.340 0.010 0.000 0.211 163 L C 0.787 177.694 176.870 0.063 0.000 1.099 163 L CA 0.111 54.976 54.840 0.043 0.000 0.816 163 L CB -0.085 41.997 42.059 0.038 0.000 0.952 163 L HN -0.074 nan 8.230 nan 0.000 0.455 164 D N 0.611 121.055 120.400 0.073 0.000 2.371 164 D HA 0.251 4.897 4.640 0.010 0.000 0.242 164 D C 0.178 176.547 176.300 0.115 0.000 1.218 164 D CA 0.315 54.388 54.000 0.121 0.000 0.945 164 D CB 1.194 42.081 40.800 0.146 0.000 1.137 164 D HN 0.042 nan 8.370 nan 0.000 0.464 165 S N -0.196 115.614 115.700 0.182 0.000 2.546 165 S HA 0.479 4.955 4.470 0.010 0.000 0.272 165 S C -1.142 173.592 174.600 0.222 0.000 1.140 165 S CA -1.035 57.265 58.200 0.167 0.000 0.920 165 S CB 1.320 64.629 63.200 0.181 0.000 1.083 165 S HN 0.281 nan 8.310 nan 0.000 0.476 166 L N 3.259 124.560 121.223 0.131 0.000 2.275 166 L HA 0.592 4.938 4.340 0.010 0.000 0.288 166 L C -0.753 176.160 176.870 0.072 0.000 1.046 166 L CA -0.844 54.070 54.840 0.123 0.000 0.805 166 L CB 1.145 43.211 42.059 0.012 0.000 1.193 166 L HN 0.854 nan 8.230 nan 0.000 0.426 167 L N 7.394 128.632 121.223 0.025 0.000 2.257 167 L HA 0.438 4.784 4.340 0.010 0.000 0.290 167 L C -0.710 176.070 176.870 -0.149 0.000 1.044 167 L CA -0.129 54.609 54.840 -0.170 0.000 0.810 167 L CB 0.739 42.493 42.059 -0.508 0.000 1.193 167 L HN 0.634 nan 8.230 nan 0.000 0.425 168 I N 6.601 127.086 120.570 -0.142 0.000 2.328 168 I HA 0.348 4.524 4.170 0.010 0.000 0.287 168 I C -0.032 175.998 176.117 -0.146 0.000 1.012 168 I CA -0.324 60.908 61.300 -0.113 0.000 1.195 168 I CB 1.400 39.362 38.000 -0.063 0.000 1.350 168 I HN 0.418 nan 8.210 nan 0.000 0.464 169 I N 5.320 125.804 120.570 -0.143 0.000 2.312 169 I HA 0.239 4.414 4.170 0.010 0.000 0.290 169 I C -0.536 175.531 176.117 -0.084 0.000 1.008 169 I CA -0.268 60.950 61.300 -0.137 0.000 1.226 169 I CB 1.304 39.220 38.000 -0.140 0.000 1.371 169 I HN 0.503 nan 8.210 nan 0.000 0.468 170 D N 7.157 127.520 120.400 -0.062 0.000 2.441 170 D HA 0.308 4.954 4.640 0.010 0.000 0.231 170 D C -1.174 175.105 176.300 -0.035 0.000 1.073 170 D CA -0.478 53.498 54.000 -0.041 0.000 0.850 170 D CB 1.347 42.134 40.800 -0.022 0.000 1.062 170 D HN 0.224 nan 8.370 nan 0.000 0.524 171 L N 4.773 125.972 121.223 -0.040 0.000 2.272 171 L HA 0.710 5.056 4.340 0.010 0.000 0.284 171 L C 0.377 177.221 176.870 -0.043 0.000 1.045 171 L CA -0.125 54.692 54.840 -0.038 0.000 0.842 171 L CB 0.719 42.754 42.059 -0.039 0.000 1.224 171 L HN 0.419 nan 8.230 nan 0.000 0.430 172 G N 2.487 111.263 108.800 -0.041 0.000 2.606 172 G HA2 0.424 4.390 3.960 0.010 0.000 0.262 172 G HA3 0.424 4.390 3.960 0.010 0.000 0.262 172 G C 0.714 175.575 174.900 -0.064 0.000 1.394 172 G CA -0.166 44.902 45.100 -0.054 0.000 1.044 172 G HN 0.711 nan 8.290 nan 0.000 0.553 173 G N -1.372 107.378 108.800 -0.082 0.000 2.402 173 G HA2 0.042 4.007 3.960 0.010 0.000 0.216 173 G HA3 0.042 4.007 3.960 0.010 0.000 0.216 173 G C 1.375 176.226 174.900 -0.081 0.000 1.162 173 G CA 2.170 47.214 45.100 -0.094 0.000 0.777 173 G HN 1.153 nan 8.290 nan 0.000 0.539 174 T N -2.733 111.778 114.554 -0.073 0.000 3.111 174 T HA 0.367 4.723 4.350 0.010 0.000 0.284 174 T C 0.470 175.153 174.700 -0.028 0.000 0.983 174 T CA 0.681 62.748 62.100 -0.055 0.000 0.900 174 T CB 0.499 69.326 68.868 -0.068 0.000 1.132 174 T HN 0.511 nan 8.240 nan 0.000 0.531 175 T N 0.060 114.602 114.554 -0.021 0.000 2.864 175 T HA 0.738 5.094 4.350 0.010 0.000 0.299 175 T C -1.774 172.929 174.700 0.005 0.000 1.166 175 T CA -0.946 61.157 62.100 0.005 0.000 1.007 175 T CB 2.088 70.968 68.868 0.019 0.000 1.219 175 T HN 0.243 nan 8.240 nan 0.000 0.506 176 L N 1.520 122.758 121.223 0.026 0.000 2.406 176 L HA 0.698 5.044 4.340 0.010 0.000 0.270 176 L C -1.917 174.987 176.870 0.056 0.000 0.982 176 L CA -0.252 54.599 54.840 0.018 0.000 0.843 176 L CB 1.428 43.489 42.059 0.002 0.000 1.225 176 L HN 0.719 nan 8.230 nan 0.000 0.412 177 D N 5.892 126.319 120.400 0.044 0.000 2.362 177 D HA 0.611 5.256 4.640 0.010 0.000 0.247 177 D C -0.504 175.815 176.300 0.032 0.000 1.050 177 D CA 0.149 54.199 54.000 0.083 0.000 0.839 177 D CB 2.549 43.400 40.800 0.084 0.000 1.283 177 D HN 0.439 nan 8.370 nan 0.000 0.477 178 I N 0.876 121.483 120.570 0.061 0.000 2.608 178 I HA 0.431 4.606 4.170 0.010 0.000 0.295 178 I C -0.073 176.057 176.117 0.021 0.000 1.049 178 I CA -0.698 60.536 61.300 -0.109 0.000 1.063 178 I CB 2.011 39.756 38.000 -0.425 0.000 1.248 178 I HN 0.336 nan 8.210 nan 0.000 0.424 179 S N 4.390 120.059 115.700 -0.050 0.000 2.588 179 S HA 0.550 5.026 4.470 0.010 0.000 0.275 179 S C -1.167 173.480 174.600 0.079 0.000 1.130 179 S CA -0.792 57.481 58.200 0.123 0.000 0.855 179 S CB 2.388 65.641 63.200 0.088 0.000 1.116 179 S HN 0.680 nan 8.310 nan 0.000 0.472 180 Q N 1.684 121.615 119.800 0.219 0.000 2.309 180 Q HA 0.626 4.972 4.340 0.010 0.000 0.270 180 Q C -1.883 174.190 176.000 0.123 0.000 1.023 180 Q CA -0.682 55.235 55.803 0.191 0.000 0.758 180 Q CB 1.634 30.590 28.738 0.363 0.000 1.247 180 Q HN 0.706 nan 8.270 nan 0.000 0.455 181 V N 4.474 124.436 119.914 0.080 0.000 2.459 181 V HA 0.433 4.559 4.120 0.010 0.000 0.295 181 V C 0.023 176.150 176.094 0.055 0.000 1.029 181 V CA -0.957 61.373 62.300 0.050 0.000 0.874 181 V CB 1.683 33.524 31.823 0.030 0.000 0.985 181 V HN 0.860 nan 8.190 nan 0.000 0.438 182 M N 2.831 122.460 119.600 0.047 0.000 2.238 182 M HA 0.293 4.779 4.480 0.010 0.000 0.347 182 M C 1.036 177.350 176.300 0.024 0.000 1.173 182 M CA -0.047 55.280 55.300 0.044 0.000 1.147 182 M CB 0.300 32.925 32.600 0.041 0.000 1.547 182 M HN 0.846 nan 8.290 nan 0.000 0.455 183 G N 2.408 111.214 108.800 0.010 0.000 2.349 183 G HA2 -0.053 3.913 3.960 0.010 0.000 0.232 183 G HA3 -0.053 3.913 3.960 0.010 0.000 0.232 183 G C 0.388 175.281 174.900 -0.011 0.000 1.240 183 G CA -0.224 44.861 45.100 -0.025 0.000 0.870 183 G HN 0.884 nan 8.290 nan 0.000 0.528 184 K N -0.011 120.369 120.400 -0.035 0.000 3.088 184 K HA -0.192 4.134 4.320 0.010 0.000 0.273 184 K C 0.972 177.614 176.600 0.070 0.000 1.111 184 K CA 0.610 56.895 56.287 -0.004 0.000 0.803 184 K CB -1.334 31.164 32.500 -0.004 0.000 1.226 184 K HN 0.656 nan 8.250 nan 0.000 0.485 185 L N -0.146 121.125 121.223 0.080 0.000 3.742 185 L HA -0.302 4.044 4.340 0.010 0.000 0.431 185 L C 1.210 178.121 176.870 0.070 0.000 1.220 185 L CA 0.925 55.826 54.840 0.101 0.000 0.863 185 L CB -1.098 41.066 42.059 0.175 0.000 1.751 185 L HN 0.576 nan 8.230 nan 0.000 0.922 186 S N -1.842 113.887 115.700 0.048 0.000 2.561 186 S HA 0.396 4.871 4.470 0.010 0.000 0.225 186 S C 0.850 175.470 174.600 0.033 0.000 0.977 186 S CA 0.430 58.654 58.200 0.040 0.000 0.926 186 S CB 0.835 64.053 63.200 0.031 0.000 0.769 186 S HN 0.979 nan 8.310 nan 0.000 0.533 187 G N 0.161 108.978 108.800 0.028 0.000 2.361 187 G HA2 0.425 4.391 3.960 0.010 0.000 0.299 187 G HA3 0.425 4.391 3.960 0.010 0.000 0.299 187 G C -1.663 173.235 174.900 -0.003 0.000 1.544 187 G CA -1.132 43.976 45.100 0.013 0.000 0.860 187 G HN 0.232 nan 8.290 nan 0.000 0.610 188 I N 2.051 122.596 120.570 -0.042 0.000 2.307 188 I HA 0.246 4.422 4.170 0.010 0.000 0.289 188 I C 1.449 177.548 176.117 -0.029 0.000 1.021 188 I CA -0.407 60.854 61.300 -0.065 0.000 1.224 188 I CB 1.714 39.592 38.000 -0.204 0.000 1.376 188 I HN 0.549 nan 8.210 nan 0.000 0.470 189 S N 5.472 121.186 115.700 0.022 0.000 2.355 189 S HA 0.001 4.477 4.470 0.010 0.000 0.222 189 S C 0.703 175.317 174.600 0.024 0.000 1.031 189 S CA 1.253 59.476 58.200 0.038 0.000 0.993 189 S CB 0.211 63.461 63.200 0.085 0.000 0.859 189 S HN 0.665 nan 8.310 nan 0.000 0.453 190 K N -0.447 119.993 120.400 0.067 0.000 2.551 190 K HA 0.528 4.854 4.320 0.010 0.000 0.269 190 K C -2.085 174.616 176.600 0.169 0.000 0.949 190 K CA -0.610 55.703 56.287 0.042 0.000 0.849 190 K CB 1.357 33.783 32.500 -0.122 0.000 1.411 190 K HN 0.206 nan 8.250 nan 0.000 0.432 191 I N 2.867 123.516 120.570 0.132 0.000 2.499 191 I HA 0.299 4.475 4.170 0.010 0.000 0.288 191 I C -1.558 174.707 176.117 0.246 0.000 1.048 191 I CA -0.833 60.590 61.300 0.206 0.000 1.062 191 I CB 1.981 40.043 38.000 0.103 0.000 1.238 191 I HN 0.598 nan 8.210 nan 0.000 0.426 192 Y N 5.017 125.495 120.300 0.297 0.000 2.426 192 Y HA 0.622 5.177 4.550 0.009 0.000 0.325 192 Y C 0.244 176.240 175.900 0.161 0.000 0.989 192 Y CA -0.629 57.620 58.100 0.248 0.000 1.284 192 Y CB 1.655 40.375 38.460 0.434 0.000 1.104 192 Y HN 0.584 nan 8.280 nan 0.000 0.481 193 G N 3.457 112.324 108.800 0.111 0.000 2.348 193 G HA2 0.371 4.337 3.960 0.010 0.000 0.312 193 G HA3 0.371 4.337 3.960 0.010 0.000 0.312 193 G C -1.559 173.437 174.900 0.160 0.000 1.126 193 G CA -0.337 44.847 45.100 0.140 0.000 0.865 193 G HN 0.546 nan 8.290 nan 0.000 0.474 194 D N 0.884 121.400 120.400 0.192 0.000 2.386 194 D HA 0.216 4.862 4.640 0.010 0.000 0.247 194 D C 0.437 176.797 176.300 0.100 0.000 1.336 194 D CA -0.542 53.567 54.000 0.182 0.000 0.976 194 D CB 1.750 42.698 40.800 0.246 0.000 1.257 194 D HN 0.170 nan 8.370 nan 0.000 0.570 195 S N 1.792 117.536 115.700 0.073 0.000 2.634 195 S HA -0.015 4.461 4.470 0.010 0.000 0.221 195 S C 1.470 176.091 174.600 0.035 0.000 0.952 195 S CA 0.622 58.851 58.200 0.047 0.000 0.930 195 S CB -0.042 63.184 63.200 0.043 0.000 0.780 195 S HN 0.442 nan 8.310 nan 0.000 0.498 196 S N 1.231 116.957 115.700 0.042 0.000 2.558 196 S HA 0.327 4.803 4.470 0.010 0.000 0.217 196 S C 0.420 175.029 174.600 0.016 0.000 0.975 196 S CA -0.347 57.870 58.200 0.030 0.000 0.912 196 S CB -0.599 62.624 63.200 0.039 0.000 0.776 196 S HN 0.670 nan 8.310 nan 0.000 0.526 197 L N -3.766 117.465 121.223 0.013 0.000 2.582 197 L HA 0.922 5.268 4.340 0.010 0.000 0.257 197 L C -0.570 176.293 176.870 -0.011 0.000 0.974 197 L CA -0.804 54.035 54.840 -0.003 0.000 0.851 197 L CB 1.280 43.337 42.059 -0.003 0.000 1.424 197 L HN 0.114 nan 8.230 nan 0.000 0.412 198 G N 0.609 109.395 108.800 -0.024 0.000 2.619 198 G HA2 0.436 4.401 3.960 0.010 0.000 0.305 198 G HA3 0.436 4.401 3.960 0.010 0.000 0.305 198 G C 0.086 174.961 174.900 -0.041 0.000 1.330 198 G CA 0.020 45.100 45.100 -0.034 0.000 0.789 198 G HN 0.483 nan 8.290 nan 0.000 0.487 199 V N 1.294 121.178 119.914 -0.051 0.000 2.688 199 V HA -0.169 3.957 4.120 0.010 0.000 0.256 199 V C 3.156 179.216 176.094 -0.056 0.000 1.084 199 V CA 2.722 64.989 62.300 -0.054 0.000 1.103 199 V CB -0.526 31.259 31.823 -0.065 0.000 0.688 199 V HN 0.916 nan 8.190 nan 0.000 0.480 200 S N 0.260 115.923 115.700 -0.061 0.000 2.419 200 S HA -0.236 4.240 4.470 0.010 0.000 0.235 200 S C 1.973 176.545 174.600 -0.047 0.000 1.019 200 S CA 1.775 59.938 58.200 -0.062 0.000 0.982 200 S CB -0.662 62.498 63.200 -0.066 0.000 0.789 200 S HN 0.605 nan 8.310 nan 0.000 0.490 201 L N 1.211 122.411 121.223 -0.039 0.000 2.012 201 L HA -0.084 4.261 4.340 0.010 0.000 0.210 201 L C 2.408 179.261 176.870 -0.029 0.000 1.073 201 L CA 1.712 56.534 54.840 -0.030 0.000 0.748 201 L CB -0.386 41.658 42.059 -0.025 0.000 0.891 201 L HN 0.283 nan 8.230 nan 0.000 0.431 202 V N -0.807 119.088 119.914 -0.032 0.000 2.453 202 V HA -0.233 3.893 4.120 0.010 0.000 0.247 202 V C 2.515 178.591 176.094 -0.031 0.000 1.048 202 V CA 2.062 64.344 62.300 -0.029 0.000 1.049 202 V CB -0.871 30.933 31.823 -0.032 0.000 0.672 202 V HN 0.491 nan 8.190 nan 0.000 0.457 203 T N 0.931 115.460 114.554 -0.041 0.000 2.684 203 T HA -0.211 4.145 4.350 0.010 0.000 0.267 203 T C 2.149 176.826 174.700 -0.038 0.000 1.036 203 T CA 2.183 64.254 62.100 -0.047 0.000 1.148 203 T CB -0.379 68.449 68.868 -0.068 0.000 0.863 203 T HN 0.733 nan 8.240 nan 0.000 0.436 204 S N 1.694 117.373 115.700 -0.036 0.000 2.406 204 S HA 0.111 4.586 4.470 0.010 0.000 0.228 204 S C 2.377 176.965 174.600 -0.019 0.000 1.020 204 S CA 0.834 59.017 58.200 -0.029 0.000 0.965 204 S CB -0.491 62.692 63.200 -0.028 0.000 0.798 204 S HN 0.483 nan 8.310 nan 0.000 0.488 205 A N 1.123 123.932 122.820 -0.018 0.000 2.015 205 A HA 0.138 4.464 4.320 0.010 0.000 0.219 205 A C 2.294 179.874 177.584 -0.007 0.000 1.163 205 A CA 1.410 53.440 52.037 -0.011 0.000 0.646 205 A CB -0.779 18.214 19.000 -0.011 0.000 0.806 205 A HN 0.462 nan 8.150 nan 0.000 0.448 206 V N -0.222 119.687 119.914 -0.008 0.000 2.446 206 V HA -0.145 3.980 4.120 0.010 0.000 0.244 206 V C 2.217 178.312 176.094 0.001 0.000 1.039 206 V CA 1.919 64.219 62.300 0.000 0.000 1.045 206 V CB -0.454 31.370 31.823 0.002 0.000 0.681 206 V HN 0.506 nan 8.190 nan 0.000 0.459 207 K N -0.181 120.215 120.400 -0.007 0.000 2.362 207 K HA -0.128 4.198 4.320 0.010 0.000 0.200 207 K C 1.476 178.074 176.600 -0.003 0.000 1.046 207 K CA 1.137 57.420 56.287 -0.006 0.000 0.952 207 K CB -0.059 32.431 32.500 -0.016 0.000 0.753 207 K HN 0.467 nan 8.250 nan 0.000 0.466 208 D N 0.260 120.658 120.400 -0.004 0.000 2.259 208 D HA 0.031 4.676 4.640 0.010 0.000 0.216 208 D C 1.763 178.064 176.300 0.002 0.000 0.961 208 D CA 0.574 54.573 54.000 -0.002 0.000 0.878 208 D CB 0.109 40.907 40.800 -0.004 0.000 1.009 208 D HN 0.081 nan 8.370 nan 0.000 0.490 209 A N 0.360 123.181 122.820 0.003 0.000 2.070 209 A HA -0.038 4.287 4.320 0.010 0.000 0.220 209 A C 1.053 178.643 177.584 0.009 0.000 1.159 209 A CA 0.827 52.867 52.037 0.006 0.000 0.656 209 A CB -0.201 18.804 19.000 0.008 0.000 0.800 209 A HN 0.203 nan 8.150 nan 0.000 0.453 210 L N 0.363 121.591 121.223 0.009 0.000 2.454 210 L HA 0.198 4.543 4.340 0.010 0.000 0.258 210 L C -0.259 176.617 176.870 0.009 0.000 1.025 210 L CA -0.472 54.374 54.840 0.011 0.000 0.901 210 L CB 1.690 43.759 42.059 0.017 0.000 1.210 210 L HN 0.002 nan 8.230 nan 0.000 0.457 211 S N 3.356 119.060 115.700 0.007 0.000 3.350 211 S HA -0.029 4.447 4.470 0.010 0.000 0.391 211 S C -0.021 174.584 174.600 0.007 0.000 0.887 211 S CA 0.222 58.425 58.200 0.006 0.000 2.009 211 S CB -0.659 62.544 63.200 0.006 0.000 1.135 211 S HN 0.216 nan 8.310 nan 0.000 0.653 212 L N 2.450 123.676 121.223 0.006 0.000 2.334 212 L HA 0.659 5.004 4.340 0.010 0.000 0.273 212 L C 0.287 177.159 176.870 0.003 0.000 1.013 212 L CA -0.727 54.117 54.840 0.007 0.000 0.816 212 L CB 1.249 43.312 42.059 0.007 0.000 1.278 212 L HN 0.498 nan 8.230 nan 0.000 0.431 213 A N 3.984 126.807 122.820 0.005 0.000 2.515 213 A HA 0.190 4.516 4.320 0.010 0.000 0.263 213 A C 0.342 177.921 177.584 -0.007 0.000 1.096 213 A CA -0.046 51.992 52.037 0.002 0.000 0.769 213 A CB -0.520 18.484 19.000 0.007 0.000 1.040 213 A HN 0.668 nan 8.150 nan 0.000 0.505 214 R N 2.588 123.081 120.500 -0.012 0.000 3.206 214 R HA 0.221 4.567 4.340 0.010 0.000 0.209 214 R C 0.026 176.309 176.300 -0.028 0.000 1.632 214 R CA 0.702 56.789 56.100 -0.022 0.000 1.234 214 R CB -0.373 29.915 30.300 -0.019 0.000 1.270 214 R HN 0.843 nan 8.270 nan 0.000 0.665 215 T N -3.159 111.375 114.554 -0.034 0.000 2.868 215 T HA 0.172 4.528 4.350 0.010 0.000 0.306 215 T C 0.518 175.180 174.700 -0.063 0.000 1.224 215 T CA -1.210 60.864 62.100 -0.043 0.000 1.012 215 T CB 1.661 70.513 68.868 -0.027 0.000 1.221 215 T HN 0.120 nan 8.240 nan 0.000 0.499 216 K N 1.082 121.431 120.400 -0.085 0.000 2.360 216 K HA 0.070 4.396 4.320 0.010 0.000 0.201 216 K C 1.980 178.531 176.600 -0.081 0.000 1.046 216 K CA 2.072 58.286 56.287 -0.122 0.000 0.940 216 K CB -1.086 31.328 32.500 -0.142 0.000 0.748 216 K HN 0.764 nan 8.250 nan 0.000 0.465 217 G N 0.012 108.810 108.800 -0.004 0.000 2.511 217 G HA2 -0.295 3.671 3.960 0.010 0.000 0.216 217 G HA3 -0.295 3.671 3.960 0.010 0.000 0.216 217 G C 1.321 176.289 174.900 0.113 0.000 1.218 217 G CA 1.207 46.365 45.100 0.097 0.000 0.788 217 G HN 0.495 nan 8.290 nan 0.000 0.560 218 S N 0.644 116.365 115.700 0.036 0.000 2.727 218 S HA 0.115 4.591 4.470 0.010 0.000 0.226 218 S C 2.033 176.607 174.600 -0.043 0.000 0.963 218 S CA 1.009 59.228 58.200 0.032 0.000 0.950 218 S CB 0.102 63.312 63.200 0.018 0.000 0.779 218 S HN 0.221 nan 8.310 nan 0.000 0.532 219 S N 1.256 116.843 115.700 -0.188 0.000 2.383 219 S HA -0.040 4.436 4.470 0.010 0.000 0.227 219 S C 1.208 175.593 174.600 -0.359 0.000 1.026 219 S CA 1.060 59.054 58.200 -0.342 0.000 0.981 219 S CB -0.529 62.338 63.200 -0.554 0.000 0.818 219 S HN 0.726 nan 8.310 nan 0.000 0.472 220 Y N 1.418 121.733 120.300 0.025 0.000 2.242 220 Y HA 0.055 4.611 4.550 0.009 0.000 0.291 220 Y C 2.180 178.118 175.900 0.064 0.000 1.137 220 Y CA 0.277 58.404 58.100 0.044 0.000 1.181 220 Y CB -0.534 37.957 38.460 0.052 0.000 0.989 220 Y HN 0.174 nan 8.280 nan 0.000 0.527 221 L N -0.519 120.803 121.223 0.165 0.000 2.005 221 L HA -0.174 4.172 4.340 0.010 0.000 0.207 221 L C 2.565 179.494 176.870 0.098 0.000 1.072 221 L CA 1.468 56.390 54.840 0.137 0.000 0.744 221 L CB -0.688 41.432 42.059 0.102 0.000 0.895 221 L HN 0.271 nan 8.230 nan 0.000 0.433 222 A N -0.265 122.578 122.820 0.037 0.000 1.892 222 A HA -0.308 4.017 4.320 0.010 0.000 0.218 222 A C 1.956 179.547 177.584 0.012 0.000 1.188 222 A CA 2.258 54.301 52.037 0.011 0.000 0.631 222 A CB -0.858 18.123 19.000 -0.033 0.000 0.822 222 A HN 0.537 nan 8.150 nan 0.000 0.447 223 D N -0.225 120.171 120.400 -0.007 0.000 2.097 223 D HA -0.142 4.504 4.640 0.010 0.000 0.195 223 D C 1.460 177.773 176.300 0.022 0.000 0.989 223 D CA 1.513 55.505 54.000 -0.014 0.000 0.827 223 D CB -0.370 40.413 40.800 -0.028 0.000 0.966 223 D HN 0.370 nan 8.370 nan 0.000 0.456 224 D N 0.546 121.015 120.400 0.114 0.000 2.116 224 D HA -0.132 4.514 4.640 0.010 0.000 0.193 224 D C 2.315 178.752 176.300 0.228 0.000 0.998 224 D CA 0.502 54.636 54.000 0.222 0.000 0.836 224 D CB -0.309 40.719 40.800 0.380 0.000 0.951 224 D HN 0.310 nan 8.370 nan 0.000 0.449 225 I N 0.643 121.332 120.570 0.198 0.000 2.179 225 I HA -0.237 3.938 4.170 0.010 0.000 0.242 225 I C 2.458 178.618 176.117 0.071 0.000 1.088 225 I CA 0.755 62.158 61.300 0.171 0.000 1.357 225 I CB -0.162 37.913 38.000 0.125 0.000 1.051 225 I HN -0.022 nan 8.210 nan 0.000 0.409 226 I N 0.576 121.155 120.570 0.015 0.000 2.226 226 I HA -0.295 3.880 4.170 0.010 0.000 0.245 226 I C 2.477 178.542 176.117 -0.087 0.000 1.100 226 I CA 1.649 62.932 61.300 -0.029 0.000 1.374 226 I CB -0.238 37.738 38.000 -0.040 0.000 1.057 226 I HN 0.164 nan 8.210 nan 0.000 0.413 227 I N -0.038 120.431 120.570 -0.168 0.000 2.252 227 I HA -0.275 3.901 4.170 0.010 0.000 0.245 227 I C 1.587 177.422 176.117 -0.471 0.000 1.102 227 I CA 1.260 62.351 61.300 -0.348 0.000 1.385 227 I CB -0.295 37.405 38.000 -0.501 0.000 1.064 227 I HN 0.296 nan 8.210 nan 0.000 0.414 228 H N 1.096 120.052 119.070 -0.189 0.000 2.524 228 H HA 0.164 4.726 4.556 0.010 0.000 0.299 228 H C 1.442 176.743 175.328 -0.046 0.000 1.074 228 H CA -0.048 55.878 56.048 -0.204 0.000 1.115 228 H CB -0.069 29.367 29.762 -0.545 0.000 1.522 228 H HN 0.452 nan 8.280 nan 0.000 0.543 229 R N 0.834 121.351 120.500 0.029 0.000 2.241 229 R HA -0.054 4.292 4.340 0.010 0.000 0.224 229 R C 0.855 177.182 176.300 0.046 0.000 1.101 229 R CA 1.007 57.135 56.100 0.046 0.000 0.995 229 R CB -0.083 30.225 30.300 0.014 0.000 0.870 229 R HN 0.085 nan 8.270 nan 0.000 0.463 230 K N 0.222 120.645 120.400 0.037 0.000 2.358 230 K HA 0.058 4.383 4.320 0.010 0.000 0.197 230 K C -0.507 176.126 176.600 0.055 0.000 1.025 230 K CA 0.117 56.424 56.287 0.035 0.000 1.104 230 K CB 0.513 33.022 32.500 0.015 0.000 0.855 230 K HN 0.043 nan 8.250 nan 0.000 0.531 231 D N 0.761 121.215 120.400 0.090 0.000 2.477 231 D HA 0.135 4.781 4.640 0.010 0.000 0.239 231 D C 0.497 176.874 176.300 0.129 0.000 1.102 231 D CA -0.225 53.842 54.000 0.110 0.000 0.901 231 D CB 0.387 41.273 40.800 0.143 0.000 1.026 231 D HN -0.126 nan 8.370 nan 0.000 0.515 232 N N 2.874 121.626 118.700 0.086 0.000 2.205 232 N HA -0.167 4.578 4.740 0.010 0.000 0.186 232 N C 1.060 176.611 175.510 0.068 0.000 1.015 232 N CA 0.668 53.761 53.050 0.072 0.000 0.862 232 N CB 0.113 38.627 38.487 0.045 0.000 0.986 232 N HN 0.503 nan 8.380 nan 0.000 0.429 233 N N 0.523 119.266 118.700 0.070 0.000 2.069 233 N HA -0.202 4.543 4.740 0.010 0.000 0.191 233 N C 1.774 177.308 175.510 0.041 0.000 1.031 233 N CA 0.940 54.019 53.050 0.048 0.000 0.852 233 N CB -0.753 37.766 38.487 0.053 0.000 1.018 233 N HN 0.420 nan 8.380 nan 0.000 0.423 234 Y N 1.853 122.134 120.300 -0.032 0.000 2.133 234 Y HA -0.040 4.516 4.550 0.010 0.000 0.287 234 Y C 2.394 178.264 175.900 -0.051 0.000 1.134 234 Y CA 1.194 59.243 58.100 -0.086 0.000 1.133 234 Y CB -0.407 37.947 38.460 -0.176 0.000 0.987 234 Y HN -0.058 nan 8.280 nan 0.000 0.502 235 L N 0.250 121.592 121.223 0.199 0.000 2.081 235 L HA -0.299 4.047 4.340 0.010 0.000 0.212 235 L C 2.413 179.277 176.870 -0.009 0.000 1.080 235 L CA 1.801 56.717 54.840 0.126 0.000 0.754 235 L CB -0.594 41.547 42.059 0.136 0.000 0.893 235 L HN 0.213 nan 8.230 nan 0.000 0.433 236 K N -0.525 119.860 120.400 -0.024 0.000 2.057 236 K HA -0.235 4.091 4.320 0.010 0.000 0.207 236 K C 2.219 178.765 176.600 -0.090 0.000 1.049 236 K CA 1.371 57.632 56.287 -0.042 0.000 0.931 236 K CB -0.063 32.421 32.500 -0.026 0.000 0.714 236 K HN 0.124 nan 8.250 nan 0.000 0.440 237 Q N 0.621 120.324 119.800 -0.162 0.000 2.137 237 Q HA -0.074 4.272 4.340 0.010 0.000 0.198 237 Q C 1.915 177.769 176.000 -0.243 0.000 0.960 237 Q CA 1.336 57.017 55.803 -0.203 0.000 0.847 237 Q CB 0.096 28.678 28.738 -0.260 0.000 0.915 237 Q HN 0.005 nan 8.270 nan 0.000 0.448 238 R N -0.395 119.898 120.500 -0.345 0.000 2.090 238 R HA 0.173 4.519 4.340 0.010 0.000 0.228 238 R C -0.149 176.092 176.300 -0.099 0.000 1.110 238 R CA 0.898 56.841 56.100 -0.262 0.000 0.973 238 R CB 0.276 30.409 30.300 -0.277 0.000 0.869 238 R HN 0.199 nan 8.270 nan 0.000 0.440 239 I N 1.154 121.682 120.570 -0.071 0.000 2.405 239 I HA 0.199 4.374 4.170 0.010 0.000 0.280 239 I C -0.282 175.815 176.117 -0.033 0.000 1.027 239 I CA -0.472 60.812 61.300 -0.027 0.000 1.161 239 I CB 1.749 39.750 38.000 0.003 0.000 1.300 239 I HN 0.050 nan 8.210 nan 0.000 0.463 240 N N 2.228 120.909 118.700 -0.032 0.000 2.396 240 N HA -0.100 4.646 4.740 0.010 0.000 0.180 240 N C 0.495 175.996 175.510 -0.016 0.000 1.028 240 N CA 0.620 53.653 53.050 -0.029 0.000 0.893 240 N CB 0.050 38.520 38.487 -0.029 0.000 0.967 240 N HN 0.528 nan 8.380 nan 0.000 0.440 241 D N 1.065 121.459 120.400 -0.010 0.000 2.338 241 D HA 0.000 4.646 4.640 0.010 0.000 0.255 241 D C 0.487 176.786 176.300 -0.001 0.000 1.237 241 D CA 0.143 54.141 54.000 -0.004 0.000 0.883 241 D CB 0.675 41.474 40.800 -0.000 0.000 1.087 241 D HN 0.243 nan 8.370 nan 0.000 0.485 242 E N 2.853 123.052 120.200 -0.001 0.000 2.077 242 E HA -0.186 4.170 4.350 0.010 0.000 0.193 242 E C 1.352 177.955 176.600 0.005 0.000 0.989 242 E CA 0.783 57.184 56.400 0.002 0.000 0.800 242 E CB 0.111 29.811 29.700 0.001 0.000 0.746 242 E HN 0.517 nan 8.360 nan 0.000 0.452 243 N N 1.208 119.910 118.700 0.004 0.000 2.223 243 N HA -0.132 4.614 4.740 0.010 0.000 0.185 243 N C 1.434 176.949 175.510 0.008 0.000 1.016 243 N CA 0.963 54.016 53.050 0.006 0.000 0.863 243 N CB -0.071 38.419 38.487 0.004 0.000 0.983 243 N HN 0.209 nan 8.380 nan 0.000 0.429 244 K N 0.666 121.071 120.400 0.008 0.000 2.365 244 K HA 0.098 4.423 4.320 0.010 0.000 0.199 244 K C 1.934 178.543 176.600 0.016 0.000 1.045 244 K CA 0.343 56.637 56.287 0.011 0.000 0.962 244 K CB 0.158 32.664 32.500 0.011 0.000 0.759 244 K HN 0.195 nan 8.250 nan 0.000 0.469 245 I N 1.167 121.747 120.570 0.016 0.000 2.233 245 I HA -0.262 3.914 4.170 0.010 0.000 0.243 245 I C 2.502 178.633 176.117 0.022 0.000 1.093 245 I CA 1.338 62.651 61.300 0.023 0.000 1.380 245 I CB -0.372 37.642 38.000 0.022 0.000 1.067 245 I HN 0.190 nan 8.210 nan 0.000 0.413 246 S N 1.154 116.864 115.700 0.016 0.000 2.402 246 S HA -0.095 4.380 4.470 0.010 0.000 0.229 246 S C 1.985 176.593 174.600 0.013 0.000 1.021 246 S CA 0.634 58.843 58.200 0.014 0.000 0.974 246 S CB -0.437 62.769 63.200 0.011 0.000 0.800 246 S HN 0.224 nan 8.310 nan 0.000 0.484 247 I N 2.093 122.670 120.570 0.012 0.000 2.163 247 I HA -0.060 4.116 4.170 0.010 0.000 0.240 247 I C 2.583 178.707 176.117 0.012 0.000 1.081 247 I CA 0.716 62.022 61.300 0.010 0.000 1.353 247 I CB -1.726 36.279 38.000 0.009 0.000 1.054 247 I HN 0.206 nan 8.210 nan 0.000 0.407 248 V N 0.863 120.787 119.914 0.016 0.000 2.392 248 V HA -0.267 3.859 4.120 0.010 0.000 0.249 248 V C 2.573 178.678 176.094 0.018 0.000 1.059 248 V CA 2.214 64.525 62.300 0.019 0.000 1.051 248 V CB -1.246 30.593 31.823 0.027 0.000 0.658 248 V HN 0.448 nan 8.190 nan 0.000 0.455 249 T N 0.563 115.129 114.554 0.020 0.000 2.777 249 T HA -0.191 4.165 4.350 0.010 0.000 0.266 249 T C 1.803 176.510 174.700 0.011 0.000 1.040 249 T CA 1.731 63.842 62.100 0.019 0.000 1.141 249 T CB -0.230 68.650 68.868 0.021 0.000 0.868 249 T HN 0.884 nan 8.240 nan 0.000 0.444 250 E N 1.489 121.695 120.200 0.009 0.000 2.152 250 E HA 0.020 4.375 4.350 0.010 0.000 0.192 250 E C 2.356 178.958 176.600 0.003 0.000 0.983 250 E CA 0.967 57.370 56.400 0.006 0.000 0.818 250 E CB -0.302 29.402 29.700 0.005 0.000 0.758 250 E HN 0.452 nan 8.360 nan 0.000 0.467 251 A N 1.501 124.323 122.820 0.004 0.000 1.897 251 A HA -0.030 4.295 4.320 0.010 0.000 0.215 251 A C 2.303 179.886 177.584 -0.001 0.000 1.181 251 A CA 1.308 53.346 52.037 0.001 0.000 0.620 251 A CB -0.468 18.534 19.000 0.002 0.000 0.821 251 A HN 0.242 nan 8.150 nan 0.000 0.443 252 M N -0.302 119.299 119.600 0.001 0.000 2.159 252 M HA -0.180 4.305 4.480 0.010 0.000 0.263 252 M C 1.844 178.141 176.300 -0.005 0.000 1.063 252 M CA 1.591 56.890 55.300 -0.002 0.000 1.110 252 M CB -0.584 32.017 32.600 0.002 0.000 1.374 252 M HN 0.567 nan 8.290 nan 0.000 0.411 253 N N 0.013 118.711 118.700 -0.003 0.000 2.188 253 N HA -0.202 4.544 4.740 0.010 0.000 0.184 253 N C 1.536 177.042 175.510 -0.007 0.000 1.018 253 N CA 1.403 54.450 53.050 -0.005 0.000 0.858 253 N CB -0.113 38.373 38.487 -0.002 0.000 0.989 253 N HN 0.515 nan 8.380 nan 0.000 0.426 254 E N 1.376 121.573 120.200 -0.006 0.000 2.106 254 E HA -0.085 4.271 4.350 0.010 0.000 0.192 254 E C 1.977 178.571 176.600 -0.010 0.000 0.984 254 E CA 1.014 57.410 56.400 -0.007 0.000 0.806 254 E CB -0.126 29.571 29.700 -0.005 0.000 0.750 254 E HN 0.241 nan 8.360 nan 0.000 0.458 255 A N 1.845 124.658 122.820 -0.011 0.000 1.877 255 A HA -0.084 4.241 4.320 0.010 0.000 0.216 255 A C 2.327 179.900 177.584 -0.017 0.000 1.186 255 A CA 1.329 53.358 52.037 -0.014 0.000 0.620 255 A CB -0.753 18.238 19.000 -0.015 0.000 0.822 255 A HN 0.290 nan 8.150 nan 0.000 0.443 256 L N -1.244 119.969 121.223 -0.017 0.000 2.131 256 L HA -0.146 4.200 4.340 0.010 0.000 0.210 256 L C 2.768 179.625 176.870 -0.020 0.000 1.092 256 L CA 1.225 56.053 54.840 -0.020 0.000 0.759 256 L CB -0.472 41.576 42.059 -0.018 0.000 0.903 256 L HN 0.335 nan 8.230 nan 0.000 0.435 257 R N 0.176 120.666 120.500 -0.017 0.000 2.189 257 R HA -0.112 4.234 4.340 0.010 0.000 0.223 257 R C 2.195 178.483 176.300 -0.021 0.000 1.092 257 R CA 0.940 57.030 56.100 -0.017 0.000 0.989 257 R CB 0.013 30.305 30.300 -0.013 0.000 0.876 257 R HN 0.392 nan 8.270 nan 0.000 0.457 258 K N -0.120 120.268 120.400 -0.020 0.000 2.116 258 K HA -0.056 4.269 4.320 0.010 0.000 0.203 258 K C 1.831 178.414 176.600 -0.027 0.000 1.052 258 K CA 0.720 56.994 56.287 -0.020 0.000 0.952 258 K CB 0.038 32.528 32.500 -0.016 0.000 0.729 258 K HN -0.028 nan 8.250 nan 0.000 0.446 259 L N 1.882 123.088 121.223 -0.029 0.000 2.027 259 L HA -0.152 4.193 4.340 0.010 0.000 0.206 259 L C 2.043 178.885 176.870 -0.046 0.000 1.074 259 L CA 1.755 56.574 54.840 -0.035 0.000 0.745 259 L CB -0.566 41.473 42.059 -0.033 0.000 0.898 259 L HN 0.162 nan 8.230 nan 0.000 0.433 260 E N -1.045 119.129 120.200 -0.044 0.000 2.110 260 E HA -0.303 4.053 4.350 0.010 0.000 0.193 260 E C 2.134 178.690 176.600 -0.072 0.000 0.988 260 E CA 1.122 57.489 56.400 -0.055 0.000 0.804 260 E CB -0.102 29.574 29.700 -0.040 0.000 0.745 260 E HN 0.415 nan 8.360 nan 0.000 0.458 261 Q N 1.409 121.175 119.800 -0.056 0.000 2.061 261 Q HA -0.218 4.127 4.340 0.010 0.000 0.204 261 Q C 2.096 178.052 176.000 -0.073 0.000 0.984 261 Q CA 2.030 57.799 55.803 -0.057 0.000 0.846 261 Q CB -0.107 28.610 28.738 -0.035 0.000 0.902 261 Q HN 0.115 nan 8.270 nan 0.000 0.421 262 R N -0.500 119.961 120.500 -0.064 0.000 2.066 262 R HA -0.101 4.245 4.340 0.010 0.000 0.232 262 R C 2.216 178.450 176.300 -0.110 0.000 1.131 262 R CA 1.636 57.694 56.100 -0.071 0.000 0.955 262 R CB -0.611 29.661 30.300 -0.046 0.000 0.851 262 R HN 0.323 nan 8.270 nan 0.000 0.432 263 V N -0.266 119.579 119.914 -0.114 0.000 2.392 263 V HA -0.194 3.932 4.120 0.010 0.000 0.249 263 V C 2.092 178.066 176.094 -0.201 0.000 1.059 263 V CA 1.783 63.996 62.300 -0.146 0.000 1.051 263 V CB -0.694 31.056 31.823 -0.120 0.000 0.658 263 V HN 0.306 nan 8.190 nan 0.000 0.455 264 L N 0.402 121.483 121.223 -0.237 0.000 2.056 264 L HA -0.079 4.266 4.340 0.010 0.000 0.207 264 L C 2.795 179.483 176.870 -0.303 0.000 1.078 264 L CA 1.889 56.473 54.840 -0.425 0.000 0.749 264 L CB -0.938 40.858 42.059 -0.438 0.000 0.901 264 L HN 0.385 nan 8.230 nan 0.000 0.433 265 N N -0.437 118.161 118.700 -0.170 0.000 2.188 265 N HA -0.122 4.623 4.740 0.010 0.000 0.184 265 N C 1.834 177.287 175.510 -0.096 0.000 1.018 265 N CA 1.699 54.693 53.050 -0.094 0.000 0.858 265 N CB -0.364 38.086 38.487 -0.062 0.000 0.989 265 N HN 0.266 nan 8.380 nan 0.000 0.426 266 T N 2.277 116.731 114.554 -0.166 0.000 2.746 266 T HA 0.018 4.374 4.350 0.010 0.000 0.267 266 T C 2.094 176.763 174.700 -0.051 0.000 1.039 266 T CA 0.517 62.461 62.100 -0.260 0.000 1.142 266 T CB -0.210 68.418 68.868 -0.400 0.000 0.866 266 T HN 0.156 nan 8.240 nan 0.000 0.444 267 L N 1.115 122.303 121.223 -0.058 0.000 2.187 267 L HA -0.123 4.223 4.340 0.010 0.000 0.213 267 L C 2.055 179.087 176.870 0.271 0.000 1.100 267 L CA 1.235 56.116 54.840 0.069 0.000 0.765 267 L CB -0.751 41.306 42.059 -0.004 0.000 0.904 267 L HN 0.405 nan 8.230 nan 0.000 0.437 268 N N -0.579 118.233 118.700 0.188 0.000 2.550 268 N HA -0.130 4.616 4.740 0.010 0.000 0.186 268 N C 1.344 176.959 175.510 0.176 0.000 1.110 268 N CA 0.173 53.346 53.050 0.204 0.000 0.912 268 N CB 0.192 38.763 38.487 0.139 0.000 0.968 268 N HN 0.300 nan 8.380 nan 0.000 0.448 269 E N 0.025 120.340 120.200 0.191 0.000 2.385 269 E HA 0.043 4.399 4.350 0.010 0.000 0.194 269 E C -0.328 176.264 176.600 -0.014 0.000 1.013 269 E CA 0.448 56.894 56.400 0.076 0.000 0.866 269 E CB 0.204 29.923 29.700 0.032 0.000 0.832 269 E HN 0.229 nan 8.360 nan 0.000 0.500 270 F N 0.900 120.931 119.950 0.135 0.000 2.422 270 F HA 0.325 4.857 4.527 0.008 0.000 0.333 270 F C 0.676 176.672 175.800 0.327 0.000 1.095 270 F CA -0.779 57.351 58.000 0.216 0.000 1.038 270 F CB 1.561 40.659 39.000 0.163 0.000 1.156 270 F HN -0.297 nan 8.300 nan 0.000 0.483 271 S N -0.159 115.792 115.700 0.419 0.000 2.547 271 S HA 0.650 5.125 4.470 0.010 0.000 0.270 271 S C -0.056 174.615 174.600 0.119 0.000 1.150 271 S CA -0.391 57.926 58.200 0.194 0.000 0.850 271 S CB 1.520 64.772 63.200 0.088 0.000 1.118 271 S HN 1.631 nan 8.310 nan 0.000 0.461 272 G N 0.468 109.211 108.800 -0.094 0.000 2.157 272 G HA2 -0.195 3.771 3.960 0.010 0.000 0.248 272 G HA3 -0.195 3.771 3.960 0.010 0.000 0.248 272 G C -0.198 174.706 174.900 0.007 0.000 0.979 272 G CA 0.369 45.444 45.100 -0.043 0.000 0.650 272 G HN 1.747 nan 8.290 nan 0.000 0.529 273 Y N -0.049 120.323 120.300 0.119 0.000 2.301 273 Y HA 0.627 5.181 4.550 0.008 0.000 0.325 273 Y C 1.411 177.381 175.900 0.117 0.000 1.203 273 Y CA -0.219 57.962 58.100 0.135 0.000 1.255 273 Y CB 0.929 39.479 38.460 0.150 0.000 1.232 273 Y HN 0.220 nan 8.280 nan 0.000 0.501 274 T N -2.373 112.358 114.554 0.295 0.000 3.000 274 T HA 0.247 4.602 4.350 0.010 0.000 0.248 274 T C -0.219 174.507 174.700 0.043 0.000 1.034 274 T CA 0.387 62.580 62.100 0.154 0.000 1.060 274 T CB -0.361 68.636 68.868 0.215 0.000 0.983 274 T HN 0.721 nan 8.240 nan 0.000 0.482 275 H N -0.242 118.992 119.070 0.274 0.000 2.747 275 H HA 0.794 5.352 4.556 0.003 0.000 0.371 275 H C -1.177 174.322 175.328 0.286 0.000 1.161 275 H CA -0.849 55.379 56.048 0.299 0.000 1.167 275 H CB 2.126 32.108 29.762 0.366 0.000 1.732 275 H HN 0.037 nan 8.280 nan 0.000 0.544 276 V N 2.616 122.750 119.914 0.366 0.000 2.656 276 V HA 0.427 4.553 4.120 0.010 0.000 0.307 276 V C -0.522 175.614 176.094 0.071 0.000 1.051 276 V CA -0.745 61.667 62.300 0.188 0.000 0.893 276 V CB 2.002 33.983 31.823 0.264 0.000 0.999 276 V HN 0.745 nan 8.190 nan 0.000 0.426 277 M N 4.559 124.138 119.600 -0.035 0.000 2.386 277 M HA 0.748 5.233 4.480 0.010 0.000 0.293 277 M C -2.167 174.031 176.300 -0.170 0.000 1.120 277 M CA -0.497 54.738 55.300 -0.108 0.000 0.909 277 M CB 2.142 34.726 32.600 -0.025 0.000 1.661 277 M HN 0.446 nan 8.290 nan 0.000 0.452 278 V N 6.356 126.137 119.914 -0.222 0.000 2.448 278 V HA 0.618 4.744 4.120 0.010 0.000 0.295 278 V C -0.177 175.866 176.094 -0.086 0.000 1.025 278 V CA -0.546 61.678 62.300 -0.127 0.000 0.859 278 V CB 1.359 33.135 31.823 -0.078 0.000 0.988 278 V HN 0.880 nan 8.190 nan 0.000 0.431 279 I N 1.372 121.904 120.570 -0.063 0.000 3.322 279 I HA 1.092 5.268 4.170 0.010 0.000 0.313 279 I C 0.213 176.304 176.117 -0.043 0.000 1.129 279 I CA -0.734 60.538 61.300 -0.047 0.000 0.963 279 I CB 2.325 40.301 38.000 -0.041 0.000 1.273 279 I HN 0.988 nan 8.210 nan 0.000 0.473 280 G N 0.434 109.208 108.800 -0.043 0.000 2.699 280 G HA2 0.006 3.972 3.960 0.010 0.000 0.686 280 G HA3 0.006 3.972 3.960 0.010 0.000 0.686 280 G C 0.416 175.281 174.900 -0.059 0.000 1.301 280 G CA -0.274 44.794 45.100 -0.053 0.000 0.816 280 G HN 1.492 nan 8.290 nan 0.000 0.595 281 G N -0.333 108.421 108.800 -0.076 0.000 2.450 281 G HA2 0.220 4.185 3.960 0.010 0.000 0.220 281 G HA3 0.220 4.185 3.960 0.010 0.000 0.220 281 G C 1.715 176.577 174.900 -0.063 0.000 1.130 281 G CA 1.821 46.873 45.100 -0.079 0.000 0.760 281 G HN 1.928 nan 8.290 nan 0.000 0.557 282 G N 0.143 108.910 108.800 -0.056 0.000 2.985 282 G HA2 0.322 4.287 3.960 0.010 0.000 0.209 282 G HA3 0.322 4.287 3.960 0.010 0.000 0.209 282 G C 1.769 176.649 174.900 -0.034 0.000 1.165 282 G CA 1.098 46.170 45.100 -0.047 0.000 0.776 282 G HN 0.546 nan 8.290 nan 0.000 0.541 283 A N 1.413 124.214 122.820 -0.032 0.000 1.896 283 A HA -0.236 4.090 4.320 0.010 0.000 0.220 283 A C 2.117 179.701 177.584 0.001 0.000 1.206 283 A CA 2.125 54.152 52.037 -0.017 0.000 0.647 283 A CB -0.508 18.479 19.000 -0.022 0.000 0.828 283 A HN 0.407 nan 8.150 nan 0.000 0.455 284 E N 0.165 120.360 120.200 -0.009 0.000 2.219 284 E HA -0.199 4.156 4.350 0.010 0.000 0.198 284 E C 1.865 178.460 176.600 -0.008 0.000 0.998 284 E CA 1.487 57.883 56.400 -0.005 0.000 0.818 284 E CB -0.261 29.423 29.700 -0.027 0.000 0.741 284 E HN 0.712 nan 8.360 nan 0.000 0.477 285 L N 0.512 121.725 121.223 -0.018 0.000 2.156 285 L HA -0.048 4.298 4.340 0.010 0.000 0.208 285 L C 2.481 179.344 176.870 -0.012 0.000 1.095 285 L CA 0.916 55.744 54.840 -0.020 0.000 0.770 285 L CB -0.327 41.714 42.059 -0.030 0.000 0.914 285 L HN 0.221 nan 8.230 nan 0.000 0.439 286 I N -4.727 115.842 120.570 -0.002 0.000 4.154 286 I HA 0.046 4.222 4.170 0.010 0.000 0.334 286 I C 2.458 178.597 176.117 0.037 0.000 1.371 286 I CA -0.245 61.056 61.300 0.002 0.000 1.110 286 I CB -0.346 37.646 38.000 -0.014 0.000 1.085 286 I HN 0.172 nan 8.210 nan 0.000 0.398 287 C N 0.328 119.673 119.300 0.075 0.000 2.413 287 C HA -0.128 4.338 4.460 0.010 0.000 0.276 287 C C 2.216 177.258 174.990 0.087 0.000 1.248 287 C CA 1.242 60.370 59.018 0.184 0.000 1.742 287 C CB -1.152 26.727 27.740 0.231 0.000 2.017 287 C HN 0.517 nan 8.230 nan 0.000 0.481 288 D N 1.763 122.170 120.400 0.012 0.000 2.144 288 D HA -0.030 4.616 4.640 0.010 0.000 0.199 288 D C 2.531 178.792 176.300 -0.065 0.000 0.984 288 D CA 1.964 55.931 54.000 -0.056 0.000 0.834 288 D CB -0.441 40.337 40.800 -0.038 0.000 0.955 288 D HN 0.680 nan 8.370 nan 0.000 0.465 289 A N 0.997 123.801 122.820 -0.027 0.000 1.873 289 A HA -0.128 4.197 4.320 0.010 0.000 0.215 289 A C 2.478 180.064 177.584 0.003 0.000 1.186 289 A CA 1.907 53.934 52.037 -0.017 0.000 0.616 289 A CB -0.836 18.151 19.000 -0.023 0.000 0.823 289 A HN 0.228 nan 8.150 nan 0.000 0.442 290 V N -1.907 118.015 119.914 0.014 0.000 2.548 290 V HA -0.121 4.005 4.120 0.010 0.000 0.249 290 V C 2.116 178.222 176.094 0.020 0.000 1.055 290 V CA 2.443 64.780 62.300 0.062 0.000 1.065 290 V CB -0.640 31.242 31.823 0.099 0.000 0.681 290 V HN 0.350 nan 8.190 nan 0.000 0.462 291 K N 1.072 121.352 120.400 -0.199 0.000 2.026 291 K HA -0.191 4.135 4.320 0.010 0.000 0.208 291 K C 2.257 178.697 176.600 -0.267 0.000 1.048 291 K CA 2.291 58.236 56.287 -0.570 0.000 0.929 291 K CB -0.422 31.478 32.500 -1.000 0.000 0.713 291 K HN 0.663 nan 8.250 nan 0.000 0.439 292 K N -0.552 119.753 120.400 -0.158 0.000 1.985 292 K HA -0.215 4.111 4.320 0.010 0.000 0.210 292 K C 2.274 178.862 176.600 -0.021 0.000 1.047 292 K CA 1.781 58.018 56.287 -0.083 0.000 0.932 292 K CB -0.331 32.141 32.500 -0.048 0.000 0.716 292 K HN 0.166 nan 8.250 nan 0.000 0.439 293 H N 0.224 119.263 119.070 -0.052 0.000 2.251 293 H HA -0.141 4.421 4.556 0.009 0.000 0.294 293 H C 1.993 177.331 175.328 0.017 0.000 1.078 293 H CA 3.226 59.267 56.048 -0.012 0.000 1.246 293 H CB -0.573 29.190 29.762 0.002 0.000 1.358 293 H HN 0.439 nan 8.280 nan 0.000 0.488 294 T N -1.868 112.754 114.554 0.113 0.000 2.881 294 T HA -0.167 4.189 4.350 0.010 0.000 0.270 294 T C 1.076 175.787 174.700 0.018 0.000 1.068 294 T CA 1.086 63.265 62.100 0.132 0.000 1.131 294 T CB -0.286 68.760 68.868 0.296 0.000 0.871 294 T HN 0.641 nan 8.240 nan 0.000 0.479 295 Q N 0.297 120.073 119.800 -0.040 0.000 2.457 295 Q HA -0.124 4.222 4.340 0.010 0.000 0.283 295 Q C -0.660 175.306 176.000 -0.057 0.000 1.234 295 Q CA 0.084 55.843 55.803 -0.073 0.000 0.877 295 Q CB -1.472 27.215 28.738 -0.084 0.000 1.250 295 Q HN 0.555 nan 8.270 nan 0.000 0.481 296 I N 1.550 122.105 120.570 -0.026 0.000 2.519 296 I HA 0.084 4.260 4.170 0.010 0.000 0.287 296 I C 1.365 177.450 176.117 -0.054 0.000 1.047 296 I CA 0.214 61.511 61.300 -0.005 0.000 1.381 296 I CB 0.732 38.798 38.000 0.111 0.000 1.417 296 I HN 0.224 nan 8.210 nan 0.000 0.540 297 R N 4.410 124.871 120.500 -0.066 0.000 2.623 297 R HA 0.064 4.409 4.340 0.010 0.000 0.271 297 R C 0.258 176.516 176.300 -0.070 0.000 1.043 297 R CA -0.465 55.591 56.100 -0.073 0.000 1.083 297 R CB 0.539 30.795 30.300 -0.072 0.000 0.974 297 R HN 0.487 nan 8.270 nan 0.000 0.436 298 D N 2.978 123.337 120.400 -0.069 0.000 2.170 298 D HA -0.217 4.429 4.640 0.010 0.000 0.193 298 D C 0.883 177.131 176.300 -0.088 0.000 1.004 298 D CA 2.068 56.036 54.000 -0.054 0.000 0.860 298 D CB -0.013 40.758 40.800 -0.049 0.000 0.931 298 D HN 0.700 nan 8.370 nan 0.000 0.448 299 E N -0.057 120.090 120.200 -0.090 0.000 2.516 299 E HA 0.011 4.367 4.350 0.010 0.000 0.199 299 E C 1.272 177.767 176.600 -0.175 0.000 1.069 299 E CA 0.334 56.674 56.400 -0.100 0.000 0.876 299 E CB -0.002 29.682 29.700 -0.027 0.000 0.843 299 E HN 0.234 nan 8.360 nan 0.000 0.530 300 R N -0.418 119.939 120.500 -0.238 0.000 2.535 300 R HA 0.219 4.564 4.340 0.010 0.000 0.323 300 R C -0.625 175.446 176.300 -0.381 0.000 0.979 300 R CA -0.296 55.647 56.100 -0.262 0.000 1.120 300 R CB 0.523 30.646 30.300 -0.295 0.000 1.306 300 R HN 0.066 nan 8.270 nan 0.000 0.540 301 F N 1.027 120.590 119.950 -0.644 0.000 2.411 301 F HA 0.453 4.985 4.527 0.008 0.000 0.352 301 F C -1.026 174.363 175.800 -0.684 0.000 1.123 301 F CA -1.294 56.435 58.000 -0.451 0.000 1.044 301 F CB 0.647 39.515 39.000 -0.220 0.000 1.135 301 F HN -0.222 nan 8.300 nan 0.000 0.461 302 F N 5.825 125.421 119.950 -0.591 0.000 2.482 302 F HA 0.590 5.118 4.527 0.002 0.000 0.331 302 F C -0.170 175.298 175.800 -0.553 0.000 1.115 302 F CA -0.771 56.984 58.000 -0.408 0.000 0.955 302 F CB 1.818 40.688 39.000 -0.218 0.000 1.136 302 F HN 0.386 nan 8.300 nan 0.000 0.452 303 K N 1.085 121.397 120.400 -0.147 0.000 2.575 303 K HA 0.658 4.984 4.320 0.010 0.000 0.279 303 K C -1.268 175.330 176.600 -0.005 0.000 0.969 303 K CA -0.573 55.651 56.287 -0.105 0.000 0.868 303 K CB 2.413 34.873 32.500 -0.067 0.000 1.457 303 K HN 0.790 nan 8.250 nan 0.000 0.426 304 T N -1.092 113.463 114.554 0.002 0.000 2.831 304 T HA 0.385 4.741 4.350 0.010 0.000 0.287 304 T C -0.172 174.537 174.700 0.014 0.000 1.070 304 T CA -0.736 61.373 62.100 0.015 0.000 1.010 304 T CB 1.119 69.997 68.868 0.016 0.000 1.264 304 T HN 0.628 nan 8.240 nan 0.000 0.532 305 N N -0.212 118.497 118.700 0.015 0.000 2.238 305 N HA 0.235 4.981 4.740 0.010 0.000 0.222 305 N C 0.171 175.694 175.510 0.021 0.000 1.133 305 N CA -0.483 52.574 53.050 0.011 0.000 0.854 305 N CB 0.124 38.614 38.487 0.006 0.000 1.041 305 N HN 0.692 nan 8.380 nan 0.000 0.510 306 N N -0.216 118.506 118.700 0.036 0.000 2.466 306 N HA 0.153 4.899 4.740 0.010 0.000 0.272 306 N C 0.030 175.596 175.510 0.094 0.000 1.455 306 N CA 0.012 53.113 53.050 0.086 0.000 0.875 306 N CB 0.348 38.881 38.487 0.077 0.000 1.372 306 N HN -0.060 nan 8.380 nan 0.000 0.492 307 S N 0.820 116.541 115.700 0.036 0.000 2.392 307 S HA -0.270 4.205 4.470 0.010 0.000 0.232 307 S C 1.878 176.469 174.600 -0.015 0.000 1.041 307 S CA 1.527 59.732 58.200 0.007 0.000 1.026 307 S CB -0.140 63.051 63.200 -0.015 0.000 0.845 307 S HN 0.669 nan 8.310 nan 0.000 0.465 308 Q N -0.709 119.060 119.800 -0.052 0.000 2.437 308 Q HA -0.066 4.280 4.340 0.010 0.000 0.210 308 Q C 0.879 176.730 176.000 -0.248 0.000 0.972 308 Q CA 1.295 56.994 55.803 -0.173 0.000 0.903 308 Q CB -0.380 28.197 28.738 -0.268 0.000 0.967 308 Q HN 0.664 nan 8.270 nan 0.000 0.486 309 Y N 0.475 120.761 120.300 -0.023 0.000 2.467 309 Y HA 0.124 4.679 4.550 0.009 0.000 0.250 309 Y C 0.955 176.840 175.900 -0.025 0.000 1.155 309 Y CA -0.340 57.746 58.100 -0.022 0.000 1.249 309 Y CB 0.679 39.117 38.460 -0.037 0.000 1.146 309 Y HN 0.104 nan 8.280 nan 0.000 0.524 310 D N 0.708 121.163 120.400 0.093 0.000 2.133 310 D HA -0.234 4.411 4.640 0.010 0.000 0.195 310 D C 2.157 178.478 176.300 0.035 0.000 0.997 310 D CA 1.277 55.304 54.000 0.045 0.000 0.840 310 D CB -0.166 40.639 40.800 0.009 0.000 0.947 310 D HN 0.294 nan 8.370 nan 0.000 0.452 311 L N 0.148 121.389 121.223 0.031 0.000 1.988 311 L HA -0.125 4.221 4.340 0.010 0.000 0.207 311 L C 2.370 179.273 176.870 0.056 0.000 1.071 311 L CA 1.079 55.937 54.840 0.030 0.000 0.744 311 L CB -0.408 41.663 42.059 0.020 0.000 0.893 311 L HN -0.021 nan 8.230 nan 0.000 0.433 312 V N 0.589 120.558 119.914 0.092 0.000 2.490 312 V HA -0.302 3.824 4.120 0.010 0.000 0.250 312 V C 2.258 178.413 176.094 0.101 0.000 1.061 312 V CA 2.322 64.705 62.300 0.138 0.000 1.064 312 V CB -0.503 31.442 31.823 0.203 0.000 0.670 312 V HN 0.627 nan 8.190 nan 0.000 0.461 313 N N 0.649 119.394 118.700 0.074 0.000 2.142 313 N HA -0.050 4.696 4.740 0.010 0.000 0.186 313 N C 1.806 177.335 175.510 0.031 0.000 1.023 313 N CA 1.906 54.969 53.050 0.023 0.000 0.852 313 N CB -0.685 37.803 38.487 0.001 0.000 0.998 313 N HN 0.452 nan 8.380 nan 0.000 0.424 314 G N -0.002 108.811 108.800 0.020 0.000 2.422 314 G HA2 -0.162 3.804 3.960 0.010 0.000 0.218 314 G HA3 -0.162 3.804 3.960 0.010 0.000 0.218 314 G C 1.515 176.397 174.900 -0.029 0.000 1.140 314 G CA 0.647 45.753 45.100 0.011 0.000 0.775 314 G HN 0.307 nan 8.290 nan 0.000 0.545 315 M N -0.920 118.660 119.600 -0.033 0.000 2.099 315 M HA 0.031 4.516 4.480 0.010 0.000 0.262 315 M C 2.349 178.413 176.300 -0.393 0.000 1.067 315 M CA 1.216 56.485 55.300 -0.053 0.000 1.124 315 M CB -0.451 32.221 32.600 0.120 0.000 1.353 315 M HN 0.285 nan 8.290 nan 0.000 0.410 316 Y N 1.658 121.508 120.300 -0.749 0.000 2.081 316 Y HA -0.259 4.296 4.550 0.009 0.000 0.280 316 Y C 1.930 177.377 175.900 -0.754 0.000 1.163 316 Y CA 1.833 59.112 58.100 -1.369 0.000 1.135 316 Y CB -0.430 37.632 38.460 -0.664 0.000 0.970 316 Y HN 0.080 nan 8.280 nan 0.000 0.498 317 L N -0.408 120.622 121.223 -0.322 0.000 2.083 317 L HA -0.237 4.108 4.340 0.010 0.000 0.209 317 L C 2.442 179.190 176.870 -0.203 0.000 1.083 317 L CA 1.432 56.136 54.840 -0.226 0.000 0.752 317 L CB -0.571 41.472 42.059 -0.027 0.000 0.899 317 L HN 0.329 nan 8.230 nan 0.000 0.433 318 I N -0.353 120.113 120.570 -0.173 0.000 2.233 318 I HA -0.128 4.048 4.170 0.010 0.000 0.243 318 I C 2.074 178.123 176.117 -0.114 0.000 1.093 318 I CA 1.546 62.773 61.300 -0.121 0.000 1.380 318 I CB -0.441 37.454 38.000 -0.175 0.000 1.067 318 I HN 0.256 nan 8.210 nan 0.000 0.413 319 G N -0.157 108.584 108.800 -0.099 0.000 3.453 319 G HA2 0.062 4.028 3.960 0.010 0.000 0.263 319 G HA3 0.062 4.028 3.960 0.010 0.000 0.263 319 G C 0.384 175.386 174.900 0.171 0.000 1.060 319 G CA -0.386 44.763 45.100 0.082 0.000 0.793 319 G HN 0.273 nan 8.290 nan 0.000 0.532 320 N N 0.000 118.614 118.700 -0.143 0.000 1.763 320 N HA 0.000 4.746 4.740 0.010 0.000 0.220 320 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 320 N CB 0.000 38.076 38.487 -0.685 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667