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 2jfm_1_A DATA FIRST_RESID 21 DATA SEQUENCE YEHVTRDLNP EDFWEIIGEL GDGAFGKVYK AQNKETSVLA AAKVIDTKSE DATA SEQUENCE EELEDYMVEI DILASCDHPN IVKLLDAFYY ENNLWILIEF CAGGAVDAVM DATA SEQUENCE LELERPLTES QIQVVCKQTL DALNYLHDNK IIHRDLKAGN ILFTLDGDIK DATA SEQUENCE LADFGVSAKN TRXIQRRDSF IGTPYWMAPE VVMCETSKDR PYDYKADVWS DATA SEQUENCE LGITLIEMAE IEPPHHELNP MRVLLKIAKS EPPTLAQPSR WSSNFKDFLK DATA SEQUENCE KCLEKNVDAR WTTSQLLQHP FVTVDSNKPI RELIAEAK 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.832 175.900 -0.113 0.000 1.272 21 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 21 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 22 E N -0.030 120.147 120.200 -0.039 0.000 2.118 22 E HA -0.154 4.199 4.350 0.004 0.000 0.195 22 E C 0.641 177.013 176.600 -0.380 0.000 0.992 22 E CA 2.358 58.553 56.400 -0.342 0.000 0.804 22 E CB -0.623 28.666 29.700 -0.685 0.000 0.741 22 E HN 0.627 nan 8.360 nan 0.000 0.458 23 H N -1.997 117.111 119.070 0.065 0.000 2.785 23 H HA 0.412 4.971 4.556 0.004 0.000 0.268 23 H C -0.415 174.905 175.328 -0.013 0.000 1.153 23 H CA 0.029 56.084 56.048 0.013 0.000 1.111 23 H CB 0.502 30.265 29.762 0.002 0.000 1.633 23 H HN 0.237 nan 8.280 nan 0.000 0.576 24 V N 1.434 121.408 119.914 0.099 0.000 2.628 24 V HA 0.258 4.380 4.120 0.004 0.000 0.306 24 V C 0.481 176.582 176.094 0.012 0.000 1.045 24 V CA -0.647 61.691 62.300 0.063 0.000 0.905 24 V CB 2.346 34.262 31.823 0.155 0.000 0.997 24 V HN 0.101 nan 8.190 nan 0.000 0.436 25 T N 3.399 117.901 114.554 -0.088 0.000 2.832 25 T HA 0.213 4.566 4.350 0.004 0.000 0.313 25 T C 0.208 174.952 174.700 0.074 0.000 1.035 25 T CA -0.288 61.744 62.100 -0.113 0.000 0.950 25 T CB 0.077 68.679 68.868 -0.443 0.000 0.984 25 T HN 0.498 nan 8.240 nan 0.000 0.486 26 R N 2.661 123.231 120.500 0.117 0.000 2.389 26 R HA 0.278 4.620 4.340 0.004 0.000 0.295 26 R C 0.334 176.721 176.300 0.144 0.000 1.075 26 R CA -0.491 55.716 56.100 0.180 0.000 1.005 26 R CB -0.178 30.223 30.300 0.169 0.000 0.987 26 R HN 0.862 nan 8.270 nan 0.000 0.452 27 D N -0.512 119.995 120.400 0.179 0.000 2.765 27 D HA -0.139 4.504 4.640 0.004 0.000 0.189 27 D C -0.593 175.795 176.300 0.147 0.000 0.939 27 D CA 0.909 55.008 54.000 0.165 0.000 0.998 27 D CB -1.139 39.731 40.800 0.117 0.000 1.044 27 D HN 0.401 nan 8.370 nan 0.000 0.457 28 L N 0.957 122.246 121.223 0.110 0.000 2.362 28 L HA 0.392 4.735 4.340 0.004 0.000 0.275 28 L C 0.518 177.139 176.870 -0.415 0.000 0.998 28 L CA -0.841 53.990 54.840 -0.016 0.000 0.820 28 L CB 1.773 43.905 42.059 0.123 0.000 1.270 28 L HN -0.165 nan 8.230 nan 0.000 0.415 29 N N 5.138 123.361 118.700 -0.796 0.000 2.438 29 N HA 0.091 4.834 4.740 0.004 0.000 0.267 29 N C -1.648 173.307 175.510 -0.926 0.000 1.222 29 N CA -1.550 50.660 53.050 -1.400 0.000 0.930 29 N CB 1.189 39.079 38.487 -0.995 0.000 1.083 29 N HN 0.344 nan 8.380 nan 0.000 0.476 30 P HA -0.045 nan 4.420 nan 0.000 0.229 30 P C 0.109 176.945 177.300 -0.773 0.000 1.160 30 P CA 0.954 63.096 63.100 -1.597 0.000 0.777 30 P CB 0.380 30.684 31.700 -2.327 0.000 0.814 31 E N -0.274 119.519 120.200 -0.678 0.000 2.494 31 E HA -0.046 4.307 4.350 0.004 0.000 0.193 31 E C 0.779 177.271 176.600 -0.179 0.000 1.074 31 E CA 0.078 56.291 56.400 -0.312 0.000 0.867 31 E CB -0.209 29.352 29.700 -0.232 0.000 0.924 31 E HN 0.233 nan 8.360 nan 0.000 0.502 32 D N -0.813 119.493 120.400 -0.157 0.000 2.354 32 D HA -0.008 4.635 4.640 0.004 0.000 0.209 32 D C 0.789 177.024 176.300 -0.108 0.000 1.015 32 D CA 0.561 54.505 54.000 -0.093 0.000 0.867 32 D CB 0.286 41.043 40.800 -0.072 0.000 0.933 32 D HN 0.175 nan 8.370 nan 0.000 0.520 33 F N -1.253 118.529 119.950 -0.279 0.000 2.514 33 F HA 0.228 4.758 4.527 0.004 0.000 0.281 33 F C 0.234 175.739 175.800 -0.491 0.000 1.060 33 F CA -0.152 57.630 58.000 -0.363 0.000 1.397 33 F CB 0.171 38.996 39.000 -0.290 0.000 1.129 33 F HN -0.175 nan 8.300 nan 0.000 0.620 34 W N 1.316 122.621 121.300 0.008 0.000 2.538 34 W HA 0.465 5.128 4.660 0.004 0.000 0.322 34 W C -0.284 176.205 176.519 -0.050 0.000 1.028 34 W CA -0.739 56.600 57.345 -0.010 0.000 1.228 34 W CB 0.917 30.378 29.460 0.002 0.000 1.356 34 W HN -0.291 nan 8.180 nan 0.000 0.452 35 E N 3.389 123.693 120.200 0.174 0.000 2.197 35 E HA 0.382 4.735 4.350 0.004 0.000 0.281 35 E C -0.522 176.143 176.600 0.108 0.000 0.995 35 E CA -0.695 55.758 56.400 0.088 0.000 0.808 35 E CB 1.007 30.724 29.700 0.027 0.000 1.093 35 E HN 0.445 nan 8.360 nan 0.000 0.394 36 I N 6.273 126.881 120.570 0.062 0.000 2.517 36 I HA -0.026 4.146 4.170 0.004 0.000 0.285 36 I C 1.024 177.156 176.117 0.025 0.000 1.106 36 I CA 0.335 61.651 61.300 0.026 0.000 1.402 36 I CB 0.548 38.480 38.000 -0.114 0.000 1.399 36 I HN 0.635 nan 8.210 nan 0.000 0.535 37 I N 4.317 124.915 120.570 0.046 0.000 3.339 37 I HA 0.377 4.549 4.170 0.004 0.000 0.285 37 I C 1.123 177.274 176.117 0.057 0.000 1.201 37 I CA 0.029 61.351 61.300 0.036 0.000 1.434 37 I CB -0.090 37.920 38.000 0.017 0.000 1.152 37 I HN 0.658 nan 8.210 nan 0.000 0.443 38 G N 0.783 109.643 108.800 0.100 0.000 2.554 38 G HA2 0.402 4.364 3.960 0.004 0.000 0.306 38 G HA3 0.402 4.364 3.960 0.004 0.000 0.306 38 G C -1.624 173.428 174.900 0.253 0.000 1.320 38 G CA -0.598 44.585 45.100 0.138 0.000 0.800 38 G HN 0.023 nan 8.290 nan 0.000 0.481 39 E N -0.790 119.536 120.200 0.210 0.000 2.248 39 E HA 0.576 4.928 4.350 0.004 0.000 0.272 39 E C 0.050 176.691 176.600 0.067 0.000 1.008 39 E CA -0.723 55.762 56.400 0.141 0.000 0.856 39 E CB 2.473 32.215 29.700 0.070 0.000 1.120 39 E HN 0.174 nan 8.360 nan 0.000 0.397 40 L N 0.509 121.731 121.223 -0.001 0.000 3.087 40 L HA 0.376 4.718 4.340 0.004 0.000 0.169 40 L C 0.967 177.830 176.870 -0.013 0.000 1.276 40 L CA 1.037 55.898 54.840 0.035 0.000 0.865 40 L CB -0.199 41.913 42.059 0.089 0.000 1.368 40 L HN 0.809 nan 8.230 nan 0.000 0.548 41 G N -1.818 106.949 108.800 -0.055 0.000 2.990 41 G HA2 0.480 4.442 3.960 0.004 0.000 0.208 41 G HA3 0.480 4.442 3.960 0.004 0.000 0.208 41 G C -1.305 173.531 174.900 -0.107 0.000 1.334 41 G CA 0.453 45.515 45.100 -0.064 0.000 1.024 41 G HN 0.318 nan 8.290 nan 0.000 0.574 42 D N -1.226 119.117 120.400 -0.095 0.000 3.449 42 D HA 0.287 4.929 4.640 0.004 0.000 0.262 42 D C 0.480 176.731 176.300 -0.082 0.000 1.343 42 D CA -0.180 53.755 54.000 -0.108 0.000 0.787 42 D CB -0.211 40.539 40.800 -0.083 0.000 1.412 42 D HN 0.596 nan 8.370 nan 0.000 0.652 43 G N 0.530 109.279 108.800 -0.086 0.000 2.313 43 G HA2 0.371 4.333 3.960 0.004 0.000 0.250 43 G HA3 0.371 4.333 3.960 0.004 0.000 0.250 43 G C 1.215 176.081 174.900 -0.056 0.000 1.281 43 G CA 0.078 45.142 45.100 -0.061 0.000 0.917 43 G HN 0.404 nan 8.290 nan 0.000 0.501 44 A N 2.061 124.860 122.820 -0.034 0.000 2.259 44 A HA 0.263 4.586 4.320 0.004 0.000 0.212 44 A C 2.180 179.753 177.584 -0.018 0.000 1.178 44 A CA 1.761 53.783 52.037 -0.025 0.000 0.734 44 A CB -0.733 18.260 19.000 -0.013 0.000 0.774 44 A HN 1.320 nan 8.150 nan 0.000 0.481 45 F N -0.827 119.111 119.950 -0.020 0.000 2.163 45 F HA 0.377 4.907 4.527 0.004 0.000 0.297 45 F C 1.471 177.238 175.800 -0.055 0.000 1.094 45 F CA 1.343 59.334 58.000 -0.016 0.000 1.290 45 F CB -0.705 38.293 39.000 -0.003 0.000 1.017 45 F HN 0.629 nan 8.300 nan 0.000 0.483 46 G N -1.545 107.203 108.800 -0.087 0.000 2.604 46 G HA2 0.579 4.541 3.960 0.004 0.000 0.242 46 G HA3 0.579 4.541 3.960 0.004 0.000 0.242 46 G C -0.557 174.251 174.900 -0.154 0.000 1.208 46 G CA 0.309 45.342 45.100 -0.113 0.000 0.912 46 G HN 0.804 nan 8.290 nan 0.000 0.502 47 K N -0.731 119.538 120.400 -0.218 0.000 2.123 47 K HA 0.863 5.186 4.320 0.004 0.000 0.248 47 K C -0.748 175.525 176.600 -0.546 0.000 0.969 47 K CA -0.571 55.489 56.287 -0.380 0.000 0.882 47 K CB 1.772 34.018 32.500 -0.424 0.000 1.080 47 K HN 1.162 nan 8.250 nan 0.000 0.441 48 V N 1.643 121.178 119.914 -0.631 0.000 2.656 48 V HA 0.603 4.725 4.120 0.004 0.000 0.307 48 V C -1.453 174.321 176.094 -0.534 0.000 1.051 48 V CA -0.913 61.095 62.300 -0.486 0.000 0.893 48 V CB 1.282 32.977 31.823 -0.214 0.000 0.999 48 V HN 0.852 nan 8.190 nan 0.000 0.426 49 Y N 1.254 121.541 120.300 -0.022 0.000 2.499 49 Y HA 0.640 5.192 4.550 0.004 0.000 0.347 49 Y C 0.585 176.509 175.900 0.040 0.000 0.987 49 Y CA -1.081 57.025 58.100 0.010 0.000 1.044 49 Y CB 1.630 40.092 38.460 0.003 0.000 1.245 49 Y HN 0.590 nan 8.280 nan 0.000 0.461 50 K N 1.443 121.970 120.400 0.213 0.000 2.402 50 K HA 0.646 4.968 4.320 0.004 0.000 0.285 50 K C -0.366 176.276 176.600 0.071 0.000 1.054 50 K CA 0.300 56.631 56.287 0.074 0.000 1.001 50 K CB -0.371 32.147 32.500 0.030 0.000 0.946 50 K HN 0.829 nan 8.250 nan 0.000 0.473 51 A N 2.252 125.090 122.820 0.031 0.000 2.356 51 A HA 0.782 5.104 4.320 0.004 0.000 0.323 51 A C -0.389 177.287 177.584 0.154 0.000 1.119 51 A CA -0.659 51.458 52.037 0.133 0.000 0.790 51 A CB 1.402 20.494 19.000 0.154 0.000 1.273 51 A HN 0.803 nan 8.150 nan 0.000 0.452 52 Q N 1.207 121.169 119.800 0.269 0.000 2.289 52 Q HA 0.192 4.534 4.340 0.004 0.000 0.270 52 Q C -1.250 174.874 176.000 0.207 0.000 1.038 52 Q CA -0.714 55.223 55.803 0.224 0.000 0.812 52 Q CB 1.496 30.272 28.738 0.062 0.000 1.300 52 Q HN 0.890 nan 8.270 nan 0.000 0.427 53 N N 2.983 121.699 118.700 0.028 0.000 2.447 53 N HA -0.019 4.723 4.740 0.004 0.000 0.263 53 N C 0.353 175.691 175.510 -0.287 0.000 1.226 53 N CA 0.605 53.348 53.050 -0.513 0.000 0.906 53 N CB 0.830 38.934 38.487 -0.638 0.000 1.060 53 N HN 0.614 nan 8.380 nan 0.000 0.468 54 K N 2.348 122.557 120.400 -0.318 0.000 2.148 54 K HA -0.178 4.144 4.320 0.004 0.000 0.204 54 K C 1.126 177.606 176.600 -0.200 0.000 1.050 54 K CA 1.101 57.262 56.287 -0.210 0.000 0.942 54 K CB 0.245 32.618 32.500 -0.212 0.000 0.724 54 K HN 0.539 nan 8.250 nan 0.000 0.446 55 E N 0.442 120.493 120.200 -0.249 0.000 2.038 55 E HA -0.085 4.267 4.350 0.004 0.000 0.190 55 E C 1.874 178.389 176.600 -0.143 0.000 0.967 55 E CA 1.895 58.179 56.400 -0.192 0.000 0.816 55 E CB -0.235 29.337 29.700 -0.213 0.000 0.784 55 E HN 0.202 nan 8.360 nan 0.000 0.456 56 T N -2.448 112.015 114.554 -0.152 0.000 3.023 56 T HA 0.084 4.436 4.350 0.004 0.000 0.266 56 T C 1.240 175.905 174.700 -0.059 0.000 1.093 56 T CA 0.816 62.864 62.100 -0.087 0.000 1.129 56 T CB -0.290 68.541 68.868 -0.061 0.000 0.899 56 T HN 0.102 nan 8.240 nan 0.000 0.491 57 S N -0.537 115.115 115.700 -0.080 0.000 3.261 57 S HA -0.143 4.330 4.470 0.004 0.000 0.287 57 S C 0.355 174.968 174.600 0.022 0.000 1.281 57 S CA 0.440 58.620 58.200 -0.033 0.000 1.053 57 S CB -2.008 61.179 63.200 -0.022 0.000 1.251 57 S HN 0.621 nan 8.310 nan 0.000 0.659 58 V N 2.522 122.466 119.914 0.050 0.000 2.599 58 V HA 0.087 4.209 4.120 0.004 0.000 0.300 58 V C 0.853 177.084 176.094 0.228 0.000 1.034 58 V CA 0.493 62.877 62.300 0.141 0.000 1.115 58 V CB 0.572 32.507 31.823 0.186 0.000 0.934 58 V HN 0.358 nan 8.190 nan 0.000 0.485 59 L N 4.583 125.900 121.223 0.157 0.000 2.418 59 L HA 0.733 5.075 4.340 0.004 0.000 0.265 59 L C 0.323 177.278 176.870 0.141 0.000 1.143 59 L CA -0.008 54.852 54.840 0.033 0.000 0.809 59 L CB 1.110 43.013 42.059 -0.261 0.000 1.124 59 L HN 0.798 nan 8.230 nan 0.000 0.456 60 A N 1.516 124.355 122.820 0.033 0.000 2.594 60 A HA 0.768 5.090 4.320 0.004 0.000 0.295 60 A C -1.028 176.606 177.584 0.083 0.000 1.071 60 A CA -0.504 51.575 52.037 0.070 0.000 0.685 60 A CB 1.516 20.395 19.000 -0.200 0.000 1.285 60 A HN 0.714 nan 8.150 nan 0.000 0.405 61 A N 0.736 123.660 122.820 0.173 0.000 2.302 61 A HA 0.663 4.985 4.320 0.004 0.000 0.295 61 A C 0.361 177.970 177.584 0.042 0.000 1.235 61 A CA 0.294 52.430 52.037 0.164 0.000 0.876 61 A CB -0.071 19.030 19.000 0.168 0.000 1.133 61 A HN 2.236 nan 8.150 nan 0.000 0.533 62 A N 3.272 126.127 122.820 0.058 0.000 2.273 62 A HA 0.550 4.872 4.320 0.004 0.000 0.320 62 A C 0.156 177.736 177.584 -0.006 0.000 1.358 62 A CA -0.594 51.473 52.037 0.050 0.000 0.910 62 A CB 0.133 19.234 19.000 0.168 0.000 1.159 62 A HN 0.579 nan 8.150 nan 0.000 0.526 63 K N 1.708 122.076 120.400 -0.053 0.000 2.285 63 K HA 0.403 4.725 4.320 0.004 0.000 0.286 63 K C -0.349 176.105 176.600 -0.244 0.000 1.072 63 K CA -0.399 55.810 56.287 -0.131 0.000 0.913 63 K CB 1.140 33.586 32.500 -0.089 0.000 1.067 63 K HN 0.536 nan 8.250 nan 0.000 0.479 64 V N 3.483 123.173 119.914 -0.372 0.000 2.318 64 V HA 0.295 4.418 4.120 0.004 0.000 0.271 64 V C 0.064 175.956 176.094 -0.337 0.000 1.030 64 V CA -0.740 61.217 62.300 -0.572 0.000 0.844 64 V CB 0.805 32.195 31.823 -0.721 0.000 1.015 64 V HN 0.660 nan 8.190 nan 0.000 0.460 65 I N 3.143 123.537 120.570 -0.293 0.000 2.321 65 I HA 0.278 4.451 4.170 0.004 0.000 0.291 65 I C 0.307 176.324 176.117 -0.167 0.000 0.998 65 I CA -0.915 60.231 61.300 -0.256 0.000 1.227 65 I CB 1.246 38.986 38.000 -0.434 0.000 1.368 65 I HN 0.878 nan 8.210 nan 0.000 0.466 66 D N 4.107 124.446 120.400 -0.102 0.000 2.424 66 D HA 0.305 4.948 4.640 0.004 0.000 0.244 66 D C 0.254 176.558 176.300 0.007 0.000 1.134 66 D CA 0.302 54.287 54.000 -0.025 0.000 0.881 66 D CB 0.960 41.756 40.800 -0.006 0.000 1.191 66 D HN 0.792 nan 8.370 nan 0.000 0.445 67 T N -0.042 114.558 114.554 0.077 0.000 2.937 67 T HA 0.564 4.917 4.350 0.004 0.000 0.297 67 T C 0.860 175.641 174.700 0.135 0.000 0.991 67 T CA -0.312 61.863 62.100 0.125 0.000 0.990 67 T CB 1.481 70.451 68.868 0.171 0.000 0.991 67 T HN 0.360 nan 8.240 nan 0.000 0.440 68 K N 2.678 123.142 120.400 0.108 0.000 2.032 68 K HA 0.163 4.486 4.320 0.004 0.000 0.209 68 K C 1.482 178.146 176.600 0.107 0.000 1.048 68 K CA 1.805 58.146 56.287 0.089 0.000 0.927 68 K CB -0.933 31.608 32.500 0.069 0.000 0.712 68 K HN 1.208 nan 8.250 nan 0.000 0.441 69 S N -2.096 113.673 115.700 0.114 0.000 2.810 69 S HA 0.441 4.914 4.470 0.004 0.000 0.315 69 S C 0.782 175.448 174.600 0.110 0.000 1.138 69 S CA -0.013 58.253 58.200 0.110 0.000 0.889 69 S CB 1.777 65.021 63.200 0.075 0.000 1.236 69 S HN 0.372 nan 8.310 nan 0.000 0.548 70 E N -0.103 120.145 120.200 0.081 0.000 2.250 70 E HA 0.051 4.403 4.350 0.004 0.000 0.192 70 E C 2.107 178.714 176.600 0.010 0.000 0.986 70 E CA 0.860 57.260 56.400 -0.000 0.000 0.849 70 E CB -0.431 29.286 29.700 0.028 0.000 0.797 70 E HN 0.822 nan 8.360 nan 0.000 0.482 71 E N 1.324 121.546 120.200 0.037 0.000 2.209 71 E HA -0.245 4.107 4.350 0.004 0.000 0.196 71 E C 1.542 178.163 176.600 0.035 0.000 0.993 71 E CA 1.404 57.827 56.400 0.038 0.000 0.819 71 E CB -0.721 28.998 29.700 0.031 0.000 0.745 71 E HN 0.419 nan 8.360 nan 0.000 0.477 72 E N -0.920 119.311 120.200 0.050 0.000 2.268 72 E HA -0.069 4.284 4.350 0.004 0.000 0.195 72 E C 1.818 178.499 176.600 0.134 0.000 0.995 72 E CA 0.414 56.867 56.400 0.087 0.000 0.836 72 E CB -0.023 29.770 29.700 0.155 0.000 0.763 72 E HN 0.375 nan 8.360 nan 0.000 0.491 73 L N 1.055 122.321 121.223 0.071 0.000 2.131 73 L HA -0.200 4.142 4.340 0.004 0.000 0.210 73 L C 2.649 179.501 176.870 -0.031 0.000 1.092 73 L CA 2.289 57.164 54.840 0.059 0.000 0.759 73 L CB -1.191 40.831 42.059 -0.060 0.000 0.903 73 L HN 0.203 nan 8.230 nan 0.000 0.435 74 E N -0.610 119.566 120.200 -0.039 0.000 2.160 74 E HA -0.281 4.072 4.350 0.004 0.000 0.195 74 E C 1.818 178.305 176.600 -0.188 0.000 0.991 74 E CA 1.602 57.940 56.400 -0.102 0.000 0.810 74 E CB -0.976 28.723 29.700 -0.002 0.000 0.742 74 E HN 0.558 nan 8.360 nan 0.000 0.466 75 D N -1.160 119.074 120.400 -0.277 0.000 2.221 75 D HA -0.088 4.555 4.640 0.004 0.000 0.204 75 D C 1.010 176.852 176.300 -0.764 0.000 0.982 75 D CA 1.121 54.777 54.000 -0.574 0.000 0.857 75 D CB -0.184 40.110 40.800 -0.843 0.000 0.934 75 D HN 0.741 nan 8.370 nan 0.000 0.475 76 Y N -1.352 118.893 120.300 -0.092 0.000 2.445 76 Y HA 0.199 4.752 4.550 0.004 0.000 0.247 76 Y C 1.576 177.409 175.900 -0.113 0.000 1.129 76 Y CA -0.320 57.732 58.100 -0.081 0.000 1.251 76 Y CB 0.216 38.639 38.460 -0.062 0.000 1.176 76 Y HN -0.133 nan 8.280 nan 0.000 0.522 77 M N -0.431 119.108 119.600 -0.101 0.000 2.700 77 M HA -0.069 4.413 4.480 0.004 0.000 0.249 77 M C 1.588 177.838 176.300 -0.084 0.000 1.082 77 M CA 0.651 55.848 55.300 -0.171 0.000 1.077 77 M CB -0.748 31.617 32.600 -0.392 0.000 1.477 77 M HN 0.201 nan 8.290 nan 0.000 0.529 78 V N -0.557 119.324 119.914 -0.056 0.000 2.500 78 V HA -0.154 3.969 4.120 0.004 0.000 0.243 78 V C 2.253 178.338 176.094 -0.016 0.000 1.039 78 V CA 1.348 63.630 62.300 -0.030 0.000 1.053 78 V CB -0.255 31.551 31.823 -0.028 0.000 0.695 78 V HN 0.426 nan 8.190 nan 0.000 0.463 79 E N 0.508 120.718 120.200 0.016 0.000 2.049 79 E HA -0.250 4.102 4.350 0.004 0.000 0.198 79 E C 2.185 178.770 176.600 -0.025 0.000 1.007 79 E CA 1.993 58.417 56.400 0.041 0.000 0.809 79 E CB -0.091 29.669 29.700 0.100 0.000 0.749 79 E HN 0.396 nan 8.360 nan 0.000 0.450 80 I N 1.577 122.138 120.570 -0.016 0.000 2.208 80 I HA -0.228 3.944 4.170 0.004 0.000 0.245 80 I C 2.210 178.259 176.117 -0.113 0.000 1.097 80 I CA 1.696 62.967 61.300 -0.048 0.000 1.363 80 I CB -1.275 36.722 38.000 -0.005 0.000 1.051 80 I HN 0.308 nan 8.210 nan 0.000 0.413 81 D N 0.752 121.114 120.400 -0.063 0.000 2.137 81 D HA -0.108 4.534 4.640 0.004 0.000 0.202 81 D C 2.353 178.585 176.300 -0.113 0.000 0.970 81 D CA 0.823 54.795 54.000 -0.047 0.000 0.837 81 D CB 0.194 41.010 40.800 0.027 0.000 0.981 81 D HN 0.049 nan 8.370 nan 0.000 0.475 82 I N 0.446 120.938 120.570 -0.131 0.000 2.091 82 I HA -0.250 3.922 4.170 0.004 0.000 0.239 82 I C 2.743 178.663 176.117 -0.329 0.000 1.061 82 I CA 1.009 62.172 61.300 -0.227 0.000 1.317 82 I CB -1.190 36.630 38.000 -0.300 0.000 1.031 82 I HN 0.303 nan 8.210 nan 0.000 0.401 83 L N 0.166 121.180 121.223 -0.348 0.000 2.046 83 L HA -0.188 4.154 4.340 0.004 0.000 0.208 83 L C 2.827 179.560 176.870 -0.227 0.000 1.077 83 L CA 1.748 56.407 54.840 -0.301 0.000 0.747 83 L CB -0.952 40.993 42.059 -0.190 0.000 0.896 83 L HN 0.414 nan 8.230 nan 0.000 0.432 84 A N -0.073 122.575 122.820 -0.287 0.000 1.930 84 A HA -0.175 4.147 4.320 0.004 0.000 0.217 84 A C 2.469 179.923 177.584 -0.217 0.000 1.175 84 A CA 1.895 53.709 52.037 -0.371 0.000 0.627 84 A CB -0.461 17.948 19.000 -0.985 0.000 0.815 84 A HN 0.528 nan 8.150 nan 0.000 0.443 85 S N -1.952 113.653 115.700 -0.158 0.000 2.478 85 S HA 0.045 4.517 4.470 0.004 0.000 0.222 85 S C 0.744 175.355 174.600 0.019 0.000 1.008 85 S CA 0.170 58.347 58.200 -0.039 0.000 0.928 85 S CB -0.961 62.236 63.200 -0.006 0.000 0.781 85 S HN 0.417 nan 8.310 nan 0.000 0.518 86 C N 3.111 122.400 119.300 -0.018 0.000 2.637 86 C HA 0.536 4.998 4.460 0.004 0.000 0.418 86 C C 0.248 175.239 174.990 0.003 0.000 1.319 86 C CA -0.267 58.783 59.018 0.053 0.000 1.949 86 C CB -0.045 27.649 27.740 -0.077 0.000 2.639 86 C HN 0.570 nan 8.230 nan 0.000 0.594 87 D N 1.975 122.383 120.400 0.013 0.000 2.364 87 D HA 0.216 4.858 4.640 0.004 0.000 0.251 87 D C -0.781 175.399 176.300 -0.200 0.000 1.282 87 D CA -0.093 53.880 54.000 -0.045 0.000 0.927 87 D CB 0.030 40.855 40.800 0.042 0.000 1.267 87 D HN 0.739 nan 8.370 nan 0.000 0.531 88 H N 3.028 121.870 119.070 -0.380 0.000 2.894 88 H HA 0.312 4.870 4.556 0.004 0.000 0.367 88 H C -2.074 173.137 175.328 -0.196 0.000 1.144 88 H CA -1.454 54.348 56.048 -0.411 0.000 1.180 88 H CB 2.799 32.098 29.762 -0.772 0.000 1.758 88 H HN 0.057 nan 8.280 nan 0.000 0.541 89 P HA -0.075 nan 4.420 nan 0.000 0.221 89 P C 0.006 177.372 177.300 0.109 0.000 1.145 89 P CA 1.103 64.189 63.100 -0.024 0.000 0.795 89 P CB 0.501 32.142 31.700 -0.098 0.000 0.775 90 N N -0.768 118.110 118.700 0.298 0.000 2.273 90 N HA 0.245 4.987 4.740 0.004 0.000 0.231 90 N C -0.080 175.469 175.510 0.065 0.000 1.134 90 N CA -0.072 53.064 53.050 0.144 0.000 0.856 90 N CB 0.196 38.753 38.487 0.116 0.000 1.068 90 N HN 0.165 nan 8.380 nan 0.000 0.510 91 I N 1.009 121.621 120.570 0.070 0.000 2.466 91 I HA 0.254 4.426 4.170 0.004 0.000 0.289 91 I C 0.137 176.303 176.117 0.081 0.000 1.026 91 I CA -1.467 59.885 61.300 0.087 0.000 1.078 91 I CB 1.770 39.789 38.000 0.032 0.000 1.249 91 I HN -0.175 nan 8.210 nan 0.000 0.429 92 V N 3.053 123.046 119.914 0.131 0.000 2.928 92 V HA 0.098 4.221 4.120 0.004 0.000 0.307 92 V C 0.154 176.279 176.094 0.051 0.000 1.105 92 V CA -0.209 62.150 62.300 0.097 0.000 1.223 92 V CB -0.265 31.631 31.823 0.122 0.000 0.930 92 V HN 0.699 nan 8.190 nan 0.000 0.499 93 K N 2.896 123.318 120.400 0.037 0.000 2.123 93 K HA 0.612 4.935 4.320 0.004 0.000 0.259 93 K C -0.718 175.888 176.600 0.011 0.000 0.960 93 K CA -0.998 55.294 56.287 0.008 0.000 0.872 93 K CB 1.924 34.436 32.500 0.019 0.000 1.079 93 K HN 0.661 nan 8.250 nan 0.000 0.440 94 L N 4.081 125.290 121.223 -0.024 0.000 2.360 94 L HA 0.110 4.453 4.340 0.004 0.000 0.276 94 L C 0.347 177.224 176.870 0.012 0.000 1.121 94 L CA 0.503 55.329 54.840 -0.023 0.000 0.845 94 L CB 0.286 42.299 42.059 -0.077 0.000 1.143 94 L HN 0.715 nan 8.230 nan 0.000 0.452 95 L N 2.636 123.879 121.223 0.034 0.000 2.253 95 L HA 0.351 4.693 4.340 0.004 0.000 0.205 95 L C -0.143 176.803 176.870 0.126 0.000 1.078 95 L CA 0.256 55.160 54.840 0.106 0.000 0.805 95 L CB 0.021 42.163 42.059 0.138 0.000 0.963 95 L HN 0.616 nan 8.230 nan 0.000 0.459 96 D N -1.326 119.103 120.400 0.049 0.000 2.738 96 D HA 0.576 5.218 4.640 0.004 0.000 0.229 96 D C -1.692 174.595 176.300 -0.022 0.000 1.200 96 D CA -0.038 53.982 54.000 0.033 0.000 0.746 96 D CB 2.078 43.042 40.800 0.274 0.000 1.597 96 D HN 0.040 nan 8.370 nan 0.000 0.471 97 A N 1.524 124.232 122.820 -0.187 0.000 2.515 97 A HA 0.860 5.183 4.320 0.004 0.000 0.298 97 A C -1.716 175.672 177.584 -0.326 0.000 1.059 97 A CA -0.539 51.462 52.037 -0.061 0.000 0.698 97 A CB 1.048 20.053 19.000 0.009 0.000 1.289 97 A HN 0.275 nan 8.150 nan 0.000 0.404 98 F N 0.091 120.119 119.950 0.129 0.000 2.596 98 F HA 0.413 4.943 4.527 0.004 0.000 0.311 98 F C -0.787 175.190 175.800 0.294 0.000 1.116 98 F CA -0.331 57.736 58.000 0.112 0.000 0.957 98 F CB 1.994 40.947 39.000 -0.079 0.000 1.250 98 F HN 0.634 nan 8.300 nan 0.000 0.444 99 Y N 4.215 124.702 120.300 0.312 0.000 2.342 99 Y HA 0.566 5.119 4.550 0.004 0.000 0.338 99 Y C -1.681 174.429 175.900 0.350 0.000 0.965 99 Y CA -0.980 57.301 58.100 0.302 0.000 1.159 99 Y CB 0.844 39.434 38.460 0.216 0.000 1.157 99 Y HN 0.602 nan 8.280 nan 0.000 0.486 100 Y N 5.091 125.286 120.300 -0.174 0.000 2.358 100 Y HA 0.230 4.782 4.550 0.004 0.000 0.324 100 Y C -0.488 175.299 175.900 -0.188 0.000 1.123 100 Y CA -1.391 56.587 58.100 -0.202 0.000 1.067 100 Y CB 1.059 39.457 38.460 -0.102 0.000 1.230 100 Y HN 0.810 nan 8.280 nan 0.000 0.429 101 E N 5.428 125.227 120.200 -0.668 0.000 2.210 101 E HA -0.337 4.015 4.350 0.004 0.000 0.201 101 E C -0.370 176.089 176.600 -0.236 0.000 1.339 101 E CA 0.933 57.042 56.400 -0.485 0.000 0.699 101 E CB -0.953 28.404 29.700 -0.571 0.000 1.126 101 E HN 0.798 nan 8.360 nan 0.000 0.355 102 N N -0.335 118.210 118.700 -0.258 0.000 2.747 102 N HA -0.184 4.558 4.740 0.004 0.000 0.249 102 N C -0.878 174.702 175.510 0.117 0.000 1.107 102 N CA 1.274 54.340 53.050 0.026 0.000 0.707 102 N CB -1.290 37.221 38.487 0.041 0.000 1.054 102 N HN 0.513 nan 8.380 nan 0.000 0.555 103 N N 0.294 119.083 118.700 0.148 0.000 2.242 103 N HA 0.452 5.194 4.740 0.004 0.000 0.292 103 N C -0.932 174.809 175.510 0.384 0.000 1.125 103 N CA -0.681 52.491 53.050 0.202 0.000 0.783 103 N CB 2.185 40.764 38.487 0.154 0.000 1.558 103 N HN 0.003 nan 8.380 nan 0.000 0.472 104 L N 1.390 122.748 121.223 0.225 0.000 2.282 104 L HA 0.526 4.868 4.340 0.004 0.000 0.288 104 L C -1.444 175.540 176.870 0.191 0.000 1.033 104 L CA -0.432 54.571 54.840 0.271 0.000 0.807 104 L CB 0.427 42.506 42.059 0.032 0.000 1.209 104 L HN 0.477 nan 8.230 nan 0.000 0.423 105 W N 6.477 127.865 121.300 0.148 0.000 2.391 105 W HA 0.618 5.280 4.660 0.004 0.000 0.311 105 W C -0.636 175.936 176.519 0.089 0.000 1.087 105 W CA -0.336 57.076 57.345 0.111 0.000 1.209 105 W CB 0.905 30.443 29.460 0.131 0.000 1.273 105 W HN 0.264 nan 8.180 nan 0.000 0.482 106 I N 4.739 125.407 120.570 0.163 0.000 2.389 106 I HA 0.335 4.507 4.170 0.004 0.000 0.288 106 I C -0.813 175.323 176.117 0.032 0.000 0.999 106 I CA -0.970 60.382 61.300 0.086 0.000 1.129 106 I CB 1.043 39.062 38.000 0.033 0.000 1.288 106 I HN 0.007 nan 8.210 nan 0.000 0.444 107 L N 7.627 128.836 121.223 -0.023 0.000 2.316 107 L HA 0.560 4.903 4.340 0.004 0.000 0.280 107 L C -0.399 176.415 176.870 -0.094 0.000 1.006 107 L CA 0.099 54.842 54.840 -0.162 0.000 0.836 107 L CB 1.142 42.907 42.059 -0.490 0.000 1.221 107 L HN 0.476 nan 8.230 nan 0.000 0.418 108 I N 2.025 122.573 120.570 -0.036 0.000 2.648 108 I HA 0.312 4.485 4.170 0.004 0.000 0.304 108 I C 0.348 176.505 176.117 0.067 0.000 1.009 108 I CA -0.823 60.492 61.300 0.025 0.000 1.114 108 I CB 2.064 40.094 38.000 0.049 0.000 1.293 108 I HN 0.649 nan 8.210 nan 0.000 0.449 109 E N 4.417 124.671 120.200 0.091 0.000 2.392 109 E HA 0.002 4.354 4.350 0.004 0.000 0.264 109 E C -1.238 175.471 176.600 0.182 0.000 1.024 109 E CA -0.226 56.258 56.400 0.141 0.000 0.903 109 E CB 0.856 30.626 29.700 0.118 0.000 0.963 109 E HN 0.406 nan 8.360 nan 0.000 0.432 110 F N 4.469 124.456 119.950 0.061 0.000 2.391 110 F HA 0.306 4.835 4.527 0.004 0.000 0.359 110 F C -0.910 174.927 175.800 0.062 0.000 1.122 110 F CA -1.053 56.983 58.000 0.059 0.000 1.120 110 F CB 0.544 39.589 39.000 0.075 0.000 1.142 110 F HN 0.500 nan 8.300 nan 0.000 0.483 111 C N 6.709 125.764 119.300 -0.408 0.000 2.303 111 C HA 0.498 4.961 4.460 0.004 0.000 0.341 111 C C 1.656 176.283 174.990 -0.604 0.000 1.244 111 C CA -0.107 58.713 59.018 -0.330 0.000 1.765 111 C CB -0.334 27.303 27.740 -0.171 0.000 2.379 111 C HN 1.036 nan 8.230 nan 0.000 0.530 112 A N 3.231 125.836 122.820 -0.359 0.000 1.969 112 A HA 0.088 4.410 4.320 0.004 0.000 0.218 112 A C 2.241 179.745 177.584 -0.133 0.000 1.169 112 A CA 1.816 53.698 52.037 -0.258 0.000 0.635 112 A CB -0.670 18.362 19.000 0.054 0.000 0.810 112 A HN 1.002 nan 8.150 nan 0.000 0.445 113 G N -1.060 107.707 108.800 -0.054 0.000 2.422 113 G HA2 0.382 4.344 3.960 0.004 0.000 0.218 113 G HA3 0.382 4.344 3.960 0.004 0.000 0.218 113 G C 0.955 175.887 174.900 0.054 0.000 1.140 113 G CA 0.819 45.943 45.100 0.040 0.000 0.775 113 G HN 1.738 nan 8.290 nan 0.000 0.545 114 G N -1.766 107.030 108.800 -0.006 0.000 2.423 114 G HA2 0.476 4.439 3.960 0.004 0.000 0.684 114 G HA3 0.476 4.439 3.960 0.004 0.000 0.684 114 G C -0.267 174.611 174.900 -0.037 0.000 1.309 114 G CA -0.317 44.775 45.100 -0.014 0.000 0.950 114 G HN 1.215 nan 8.290 nan 0.000 0.587 115 A N -0.489 122.285 122.820 -0.077 0.000 2.388 115 A HA 0.655 4.978 4.320 0.004 0.000 0.257 115 A C 1.746 179.234 177.584 -0.159 0.000 1.095 115 A CA 0.541 52.488 52.037 -0.150 0.000 0.791 115 A CB 0.954 19.884 19.000 -0.116 0.000 1.029 115 A HN 1.850 nan 8.150 nan 0.000 0.489 116 V N 1.874 121.592 119.914 -0.326 0.000 2.380 116 V HA -0.263 3.860 4.120 0.004 0.000 0.251 116 V C 2.214 178.264 176.094 -0.074 0.000 1.063 116 V CA 2.620 64.751 62.300 -0.281 0.000 1.055 116 V CB -0.960 30.626 31.823 -0.396 0.000 0.657 116 V HN 1.043 nan 8.190 nan 0.000 0.455 117 D N 0.867 121.215 120.400 -0.086 0.000 2.162 117 D HA -0.052 4.590 4.640 0.004 0.000 0.203 117 D C 2.056 178.345 176.300 -0.018 0.000 0.967 117 D CA 1.340 55.312 54.000 -0.046 0.000 0.840 117 D CB -0.446 40.319 40.800 -0.058 0.000 0.972 117 D HN 0.385 nan 8.370 nan 0.000 0.482 118 A N 0.920 123.728 122.820 -0.021 0.000 1.978 118 A HA -0.082 4.241 4.320 0.004 0.000 0.220 118 A C 2.491 180.090 177.584 0.024 0.000 1.170 118 A CA 1.506 53.542 52.037 -0.001 0.000 0.636 118 A CB -0.772 18.224 19.000 -0.006 0.000 0.810 118 A HN 0.196 nan 8.150 nan 0.000 0.448 119 V N -0.234 119.711 119.914 0.051 0.000 2.323 119 V HA -0.278 3.845 4.120 0.004 0.000 0.244 119 V C 2.593 178.719 176.094 0.053 0.000 1.041 119 V CA 2.061 64.407 62.300 0.076 0.000 1.025 119 V CB -0.676 31.243 31.823 0.160 0.000 0.656 119 V HN 0.577 nan 8.190 nan 0.000 0.451 120 M N -0.764 118.865 119.600 0.047 0.000 2.202 120 M HA -0.207 4.276 4.480 0.004 0.000 0.262 120 M C 2.203 178.515 176.300 0.020 0.000 1.063 120 M CA 1.779 57.098 55.300 0.032 0.000 1.097 120 M CB -0.469 32.143 32.600 0.020 0.000 1.382 120 M HN 0.357 nan 8.290 nan 0.000 0.413 121 L N 1.001 122.233 121.223 0.015 0.000 2.044 121 L HA -0.093 4.249 4.340 0.004 0.000 0.205 121 L C 2.740 179.620 176.870 0.016 0.000 1.075 121 L CA 2.624 57.471 54.840 0.012 0.000 0.747 121 L CB -1.145 40.918 42.059 0.008 0.000 0.903 121 L HN 0.328 nan 8.230 nan 0.000 0.435 122 E N -0.039 120.173 120.200 0.020 0.000 2.070 122 E HA -0.229 4.123 4.350 0.004 0.000 0.197 122 E C 2.065 178.675 176.600 0.018 0.000 1.004 122 E CA 2.204 58.616 56.400 0.020 0.000 0.805 122 E CB -1.231 28.483 29.700 0.024 0.000 0.744 122 E HN 0.653 nan 8.360 nan 0.000 0.451 123 L N -0.865 120.370 121.223 0.020 0.000 2.492 123 L HA 0.140 4.482 4.340 0.004 0.000 0.223 123 L C 1.081 177.961 176.870 0.016 0.000 1.132 123 L CA 0.812 55.662 54.840 0.017 0.000 0.850 123 L CB 0.050 42.120 42.059 0.018 0.000 0.966 123 L HN 0.418 nan 8.230 nan 0.000 0.454 124 E N 0.413 120.623 120.200 0.017 0.000 3.170 124 E HA -0.250 4.102 4.350 0.004 0.000 0.284 124 E C 0.224 176.835 176.600 0.018 0.000 0.967 124 E CA 0.567 56.976 56.400 0.016 0.000 0.919 124 E CB -0.574 29.134 29.700 0.014 0.000 1.469 124 E HN 0.628 nan 8.360 nan 0.000 0.444 125 R N -1.478 119.037 120.500 0.024 0.000 2.799 125 R HA 0.645 4.987 4.340 0.004 0.000 0.270 125 R C -3.094 173.232 176.300 0.044 0.000 1.010 125 R CA -1.894 54.226 56.100 0.032 0.000 0.916 125 R CB 1.732 32.051 30.300 0.032 0.000 1.228 125 R HN -0.238 nan 8.270 nan 0.000 0.469 126 P HA 0.149 nan 4.420 nan 0.000 0.276 126 P C -0.542 176.822 177.300 0.105 0.000 1.261 126 P CA -0.636 62.515 63.100 0.084 0.000 0.800 126 P CB 0.608 32.384 31.700 0.126 0.000 1.066 127 L N 0.568 121.856 121.223 0.108 0.000 2.467 127 L HA 0.170 4.513 4.340 0.004 0.000 0.270 127 L C 1.690 178.667 176.870 0.179 0.000 1.205 127 L CA 0.782 55.689 54.840 0.112 0.000 0.828 127 L CB -0.462 41.649 42.059 0.088 0.000 1.101 127 L HN 0.539 nan 8.230 nan 0.000 0.479 128 T N -1.654 112.987 114.554 0.145 0.000 2.788 128 T HA 0.169 4.522 4.350 0.004 0.000 0.280 128 T C 0.945 175.782 174.700 0.228 0.000 0.984 128 T CA -0.092 62.128 62.100 0.200 0.000 0.972 128 T CB 0.564 69.491 68.868 0.099 0.000 1.039 128 T HN 0.717 nan 8.240 nan 0.000 0.530 129 E N 0.036 120.426 120.200 0.317 0.000 2.204 129 E HA -0.130 4.222 4.350 0.004 0.000 0.194 129 E C 1.992 178.593 176.600 0.002 0.000 0.989 129 E CA 1.274 57.833 56.400 0.265 0.000 0.824 129 E CB -0.261 29.718 29.700 0.465 0.000 0.756 129 E HN 0.766 nan 8.360 nan 0.000 0.477 130 S N -0.188 115.511 115.700 -0.003 0.000 2.414 130 S HA -0.114 4.358 4.470 0.004 0.000 0.227 130 S C 1.914 176.446 174.600 -0.113 0.000 1.022 130 S CA 0.627 58.775 58.200 -0.086 0.000 0.958 130 S CB -0.108 63.062 63.200 -0.050 0.000 0.797 130 S HN 0.287 nan 8.310 nan 0.000 0.493 131 Q N 0.820 120.583 119.800 -0.061 0.000 2.123 131 Q HA 0.210 4.552 4.340 0.004 0.000 0.199 131 Q C 2.114 178.071 176.000 -0.072 0.000 0.966 131 Q CA 1.200 56.972 55.803 -0.052 0.000 0.845 131 Q CB -0.370 28.364 28.738 -0.006 0.000 0.907 131 Q HN 0.564 nan 8.270 nan 0.000 0.439 132 I N 0.645 121.151 120.570 -0.107 0.000 2.315 132 I HA -0.294 3.879 4.170 0.004 0.000 0.248 132 I C 2.261 178.166 176.117 -0.352 0.000 1.117 132 I CA 1.177 62.359 61.300 -0.197 0.000 1.404 132 I CB -0.264 37.581 38.000 -0.258 0.000 1.071 132 I HN 0.307 nan 8.210 nan 0.000 0.419 133 Q N 0.192 119.708 119.800 -0.475 0.000 2.096 133 Q HA -0.195 4.148 4.340 0.004 0.000 0.204 133 Q C 2.421 178.165 176.000 -0.426 0.000 0.982 133 Q CA 1.715 57.100 55.803 -0.697 0.000 0.850 133 Q CB -0.110 28.226 28.738 -0.670 0.000 0.901 133 Q HN 0.379 nan 8.270 nan 0.000 0.422 134 V N -0.212 119.552 119.914 -0.251 0.000 2.307 134 V HA -0.215 3.907 4.120 0.004 0.000 0.245 134 V C 2.201 178.231 176.094 -0.106 0.000 1.045 134 V CA 1.335 63.546 62.300 -0.149 0.000 1.024 134 V CB -0.420 31.351 31.823 -0.087 0.000 0.651 134 V HN 0.189 nan 8.190 nan 0.000 0.449 135 V N -0.874 118.993 119.914 -0.078 0.000 2.332 135 V HA -0.329 3.793 4.120 0.004 0.000 0.248 135 V C 2.555 178.579 176.094 -0.118 0.000 1.055 135 V CA 2.379 64.646 62.300 -0.056 0.000 1.038 135 V CB -0.603 31.193 31.823 -0.045 0.000 0.651 135 V HN 0.782 nan 8.190 nan 0.000 0.450 136 C N 0.419 119.601 119.300 -0.195 0.000 2.440 136 C HA -0.118 4.345 4.460 0.004 0.000 0.278 136 C C 2.924 177.825 174.990 -0.149 0.000 1.295 136 C CA 1.573 60.467 59.018 -0.207 0.000 1.738 136 C CB -0.746 26.778 27.740 -0.360 0.000 1.987 136 C HN 0.663 nan 8.230 nan 0.000 0.492 137 K N 0.610 120.909 120.400 -0.169 0.000 2.062 137 K HA -0.080 4.243 4.320 0.004 0.000 0.205 137 K C 2.108 178.691 176.600 -0.029 0.000 1.051 137 K CA 1.758 57.997 56.287 -0.081 0.000 0.941 137 K CB -0.579 31.861 32.500 -0.100 0.000 0.719 137 K HN 0.632 nan 8.250 nan 0.000 0.440 138 Q N -0.228 119.549 119.800 -0.038 0.000 2.016 138 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 138 Q C 2.085 178.073 176.000 -0.020 0.000 0.978 138 Q CA 2.008 57.807 55.803 -0.006 0.000 0.833 138 Q CB -0.255 28.485 28.738 0.005 0.000 0.895 138 Q HN 0.379 nan 8.270 nan 0.000 0.427 139 T N 1.662 116.187 114.554 -0.049 0.000 2.803 139 T HA -0.139 4.213 4.350 0.004 0.000 0.269 139 T C 1.708 176.378 174.700 -0.051 0.000 1.052 139 T CA 0.852 62.911 62.100 -0.067 0.000 1.136 139 T CB -0.168 68.645 68.868 -0.092 0.000 0.864 139 T HN 0.071 nan 8.240 nan 0.000 0.467 140 L N 1.155 122.369 121.223 -0.015 0.000 2.109 140 L HA 0.027 4.369 4.340 0.004 0.000 0.207 140 L C 1.871 178.740 176.870 -0.002 0.000 1.086 140 L CA 1.658 56.509 54.840 0.020 0.000 0.760 140 L CB -0.586 41.532 42.059 0.098 0.000 0.910 140 L HN 0.046 nan 8.230 nan 0.000 0.437 141 D N -0.010 120.395 120.400 0.007 0.000 2.104 141 D HA -0.194 4.448 4.640 0.004 0.000 0.194 141 D C 2.186 178.390 176.300 -0.161 0.000 0.994 141 D CA 1.528 55.539 54.000 0.019 0.000 0.830 141 D CB -0.197 40.673 40.800 0.117 0.000 0.959 141 D HN 0.456 nan 8.370 nan 0.000 0.452 142 A N 1.115 123.796 122.820 -0.232 0.000 1.849 142 A HA -0.202 4.120 4.320 0.004 0.000 0.217 142 A C 2.469 179.960 177.584 -0.155 0.000 1.202 142 A CA 1.377 53.223 52.037 -0.318 0.000 0.629 142 A CB -1.126 17.788 19.000 -0.144 0.000 0.834 142 A HN 0.246 nan 8.150 nan 0.000 0.447 143 L N -0.584 120.566 121.223 -0.122 0.000 2.051 143 L HA -0.293 4.050 4.340 0.004 0.000 0.214 143 L C 2.578 179.252 176.870 -0.328 0.000 1.076 143 L CA 1.995 56.698 54.840 -0.228 0.000 0.758 143 L CB -0.586 41.323 42.059 -0.249 0.000 0.890 143 L HN 0.658 nan 8.230 nan 0.000 0.433 144 N N -0.811 117.797 118.700 -0.152 0.000 2.142 144 N HA -0.268 4.474 4.740 0.004 0.000 0.186 144 N C 1.848 177.370 175.510 0.020 0.000 1.023 144 N CA 1.267 54.279 53.050 -0.063 0.000 0.852 144 N CB -0.259 38.242 38.487 0.025 0.000 0.998 144 N HN 0.350 nan 8.380 nan 0.000 0.424 145 Y N 0.894 121.143 120.300 -0.084 0.000 2.089 145 Y HA -0.158 4.394 4.550 0.004 0.000 0.282 145 Y C 1.962 177.863 175.900 0.001 0.000 1.139 145 Y CA 1.693 59.782 58.100 -0.018 0.000 1.123 145 Y CB -0.408 38.023 38.460 -0.049 0.000 0.980 145 Y HN 0.071 nan 8.280 nan 0.000 0.493 146 L N -0.417 120.953 121.223 0.245 0.000 1.997 146 L HA -0.372 3.970 4.340 0.004 0.000 0.216 146 L C 2.484 179.464 176.870 0.182 0.000 1.074 146 L CA 2.214 57.194 54.840 0.233 0.000 0.763 146 L CB -0.992 41.244 42.059 0.294 0.000 0.890 146 L HN 0.450 nan 8.230 nan 0.000 0.434 147 H N -1.044 118.040 119.070 0.024 0.000 2.357 147 H HA -0.154 4.405 4.556 0.004 0.000 0.301 147 H C 1.918 177.086 175.328 -0.268 0.000 1.082 147 H CA 0.742 56.705 56.048 -0.140 0.000 1.342 147 H CB 0.068 29.773 29.762 -0.095 0.000 1.389 147 H HN 0.350 nan 8.280 nan 0.000 0.511 148 D N 0.484 120.846 120.400 -0.062 0.000 2.158 148 D HA -0.129 4.513 4.640 0.004 0.000 0.197 148 D C 1.058 177.250 176.300 -0.180 0.000 0.995 148 D CA 1.065 54.984 54.000 -0.135 0.000 0.846 148 D CB -0.294 40.431 40.800 -0.125 0.000 0.941 148 D HN 0.438 nan 8.370 nan 0.000 0.456 149 N N 0.634 119.210 118.700 -0.207 0.000 2.276 149 N HA -0.010 4.732 4.740 0.004 0.000 0.212 149 N C -0.332 175.156 175.510 -0.037 0.000 1.127 149 N CA 0.020 52.968 53.050 -0.170 0.000 0.834 149 N CB 0.555 38.874 38.487 -0.280 0.000 1.014 149 N HN -0.026 nan 8.380 nan 0.000 0.491 150 K N 0.184 120.566 120.400 -0.029 0.000 3.192 150 K HA -0.158 4.164 4.320 0.004 0.000 0.278 150 K C -0.476 176.324 176.600 0.333 0.000 1.164 150 K CA 0.696 57.062 56.287 0.132 0.000 0.816 150 K CB -2.108 30.460 32.500 0.114 0.000 1.256 150 K HN 0.370 nan 8.250 nan 0.000 0.497 151 I N 1.055 121.823 120.570 0.330 0.000 2.441 151 I HA 0.427 4.600 4.170 0.004 0.000 0.295 151 I C 0.570 176.956 176.117 0.448 0.000 0.994 151 I CA -0.963 60.527 61.300 0.316 0.000 1.144 151 I CB 1.460 39.600 38.000 0.233 0.000 1.314 151 I HN -0.043 nan 8.210 nan 0.000 0.445 152 I N 4.854 125.610 120.570 0.309 0.000 2.406 152 I HA 0.206 4.378 4.170 0.004 0.000 0.290 152 I C 1.065 177.346 176.117 0.273 0.000 0.999 152 I CA -0.623 60.851 61.300 0.290 0.000 1.124 152 I CB 1.635 39.659 38.000 0.040 0.000 1.289 152 I HN 0.705 nan 8.210 nan 0.000 0.441 153 H N 7.396 126.605 119.070 0.232 0.000 2.270 153 H HA -0.036 4.523 4.556 0.004 0.000 0.299 153 H C 0.873 176.234 175.328 0.056 0.000 1.077 153 H CA 2.063 58.191 56.048 0.134 0.000 1.294 153 H CB 0.444 30.226 29.762 0.033 0.000 1.371 153 H HN 0.607 nan 8.280 nan 0.000 0.491 154 R N -0.460 120.214 120.500 0.289 0.000 3.954 154 R HA -0.191 4.151 4.340 0.004 0.000 0.422 154 R C -0.540 175.863 176.300 0.170 0.000 1.091 154 R CA 1.090 57.288 56.100 0.163 0.000 1.168 154 R CB -1.796 28.551 30.300 0.078 0.000 1.752 154 R HN 0.381 nan 8.270 nan 0.000 0.547 155 D N 0.016 120.610 120.400 0.322 0.000 3.216 155 D HA 0.154 4.796 4.640 0.004 0.000 0.348 155 D C -0.928 175.359 176.300 -0.023 0.000 1.407 155 D CA -0.430 53.661 54.000 0.153 0.000 0.744 155 D CB 0.389 41.267 40.800 0.130 0.000 1.264 155 D HN 0.025 nan 8.370 nan 0.000 0.543 156 L N 1.997 123.103 121.223 -0.196 0.000 2.439 156 L HA 0.518 4.860 4.340 0.004 0.000 0.269 156 L C -0.105 176.649 176.870 -0.194 0.000 1.179 156 L CA 0.667 55.267 54.840 -0.400 0.000 0.828 156 L CB 0.123 41.995 42.059 -0.310 0.000 1.106 156 L HN 0.344 nan 8.230 nan 0.000 0.467 157 K N 2.496 122.773 120.400 -0.206 0.000 2.991 157 K HA 0.330 4.653 4.320 0.004 0.000 0.309 157 K C -0.077 176.428 176.600 -0.158 0.000 1.122 157 K CA -0.253 55.950 56.287 -0.139 0.000 0.879 157 K CB -0.331 32.113 32.500 -0.092 0.000 1.418 157 K HN 0.437 nan 8.250 nan 0.000 0.369 158 A N 1.377 124.115 122.820 -0.138 0.000 1.884 158 A HA -0.163 4.159 4.320 0.004 0.000 0.219 158 A C 2.061 179.546 177.584 -0.165 0.000 1.197 158 A CA 2.700 54.645 52.037 -0.153 0.000 0.637 158 A CB -1.543 17.385 19.000 -0.119 0.000 0.827 158 A HN 0.974 nan 8.150 nan 0.000 0.450 159 G N -1.057 107.667 108.800 -0.126 0.000 2.535 159 G HA2 -0.160 3.803 3.960 0.004 0.000 0.218 159 G HA3 -0.160 3.803 3.960 0.004 0.000 0.218 159 G C 0.838 175.664 174.900 -0.124 0.000 1.122 159 G CA 0.956 45.987 45.100 -0.114 0.000 0.769 159 G HN 0.557 nan 8.290 nan 0.000 0.549 160 N N -0.042 118.571 118.700 -0.144 0.000 2.275 160 N HA 0.251 4.993 4.740 0.004 0.000 0.236 160 N C -0.442 174.954 175.510 -0.191 0.000 1.154 160 N CA -0.081 52.882 53.050 -0.145 0.000 0.866 160 N CB 0.912 39.330 38.487 -0.115 0.000 1.093 160 N HN 0.232 nan 8.380 nan 0.000 0.515 161 I N 1.436 121.867 120.570 -0.232 0.000 2.362 161 I HA 0.328 4.500 4.170 0.004 0.000 0.289 161 I C -0.415 175.476 176.117 -0.377 0.000 0.994 161 I CA -0.493 60.637 61.300 -0.284 0.000 1.158 161 I CB 1.370 39.181 38.000 -0.316 0.000 1.315 161 I HN -0.272 nan 8.210 nan 0.000 0.451 162 L N 5.851 126.883 121.223 -0.318 0.000 2.333 162 L HA 0.581 4.923 4.340 0.004 0.000 0.269 162 L C -0.947 175.773 176.870 -0.250 0.000 1.010 162 L CA -0.605 54.058 54.840 -0.294 0.000 0.818 162 L CB 1.925 43.886 42.059 -0.163 0.000 1.306 162 L HN 0.399 nan 8.230 nan 0.000 0.430 163 F N 0.182 120.076 119.950 -0.093 0.000 2.426 163 F HA 0.337 4.866 4.527 0.004 0.000 0.348 163 F C 0.736 176.482 175.800 -0.091 0.000 1.124 163 F CA -0.889 57.063 58.000 -0.080 0.000 1.008 163 F CB 2.167 41.124 39.000 -0.072 0.000 1.139 163 F HN 0.483 nan 8.300 nan 0.000 0.452 164 T N -0.273 114.369 114.554 0.147 0.000 2.788 164 T HA 0.250 4.603 4.350 0.004 0.000 0.287 164 T C 1.657 176.376 174.700 0.031 0.000 1.007 164 T CA -0.281 61.851 62.100 0.053 0.000 1.005 164 T CB 0.806 69.703 68.868 0.049 0.000 1.012 164 T HN 0.524 nan 8.240 nan 0.000 0.530 165 L N 0.244 121.482 121.223 0.026 0.000 2.043 165 L HA -0.089 4.253 4.340 0.004 0.000 0.212 165 L C 2.217 179.085 176.870 -0.004 0.000 1.075 165 L CA 2.576 57.427 54.840 0.018 0.000 0.752 165 L CB -1.889 40.195 42.059 0.042 0.000 0.891 165 L HN 0.844 nan 8.230 nan 0.000 0.432 166 D N -0.517 119.886 120.400 0.004 0.000 2.363 166 D HA 0.303 4.946 4.640 0.004 0.000 0.226 166 D C 1.646 177.928 176.300 -0.031 0.000 1.020 166 D CA 0.963 54.958 54.000 -0.008 0.000 0.892 166 D CB -0.401 40.402 40.800 0.005 0.000 0.900 166 D HN 0.933 nan 8.370 nan 0.000 0.531 167 G N 0.890 109.659 108.800 -0.052 0.000 2.160 167 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 167 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 167 G C -0.104 174.774 174.900 -0.038 0.000 1.022 167 G CA -0.009 45.025 45.100 -0.111 0.000 0.741 167 G HN 0.224 nan 8.290 nan 0.000 0.508 168 D N -0.934 119.486 120.400 0.034 0.000 2.529 168 D HA 0.742 5.385 4.640 0.004 0.000 0.273 168 D C 0.799 177.212 176.300 0.188 0.000 1.197 168 D CA 0.402 54.450 54.000 0.081 0.000 1.070 168 D CB 1.737 42.569 40.800 0.052 0.000 1.134 168 D HN 0.952 nan 8.370 nan 0.000 0.590 169 I N -2.195 118.459 120.570 0.139 0.000 2.730 169 I HA 0.653 4.826 4.170 0.004 0.000 0.298 169 I C -1.368 174.765 176.117 0.026 0.000 1.089 169 I CA -0.662 60.696 61.300 0.097 0.000 1.041 169 I CB 1.723 39.744 38.000 0.035 0.000 1.235 169 I HN 0.287 nan 8.210 nan 0.000 0.423 170 K N 4.300 124.692 120.400 -0.014 0.000 2.378 170 K HA 0.678 5.000 4.320 0.004 0.000 0.252 170 K C -1.311 175.269 176.600 -0.033 0.000 0.931 170 K CA -0.749 55.538 56.287 0.000 0.000 0.794 170 K CB 2.331 34.844 32.500 0.022 0.000 1.181 170 K HN 0.814 nan 8.250 nan 0.000 0.425 171 L N 2.161 123.384 121.223 0.000 0.000 2.312 171 L HA 0.706 5.049 4.340 0.004 0.000 0.281 171 L C -0.714 176.182 176.870 0.044 0.000 1.070 171 L CA 0.406 55.231 54.840 -0.026 0.000 0.805 171 L CB 1.219 43.263 42.059 -0.026 0.000 1.174 171 L HN 0.830 nan 8.230 nan 0.000 0.434 172 A N 2.675 125.458 122.820 -0.062 0.000 2.681 172 A HA 0.590 4.913 4.320 0.004 0.000 0.278 172 A C -0.593 176.837 177.584 -0.258 0.000 1.272 172 A CA -0.187 51.822 52.037 -0.047 0.000 0.750 172 A CB 0.095 19.096 19.000 0.001 0.000 1.351 172 A HN 0.753 nan 8.150 nan 0.000 0.514 173 D N -1.267 119.061 120.400 -0.120 0.000 3.478 173 D HA -0.150 4.492 4.640 0.004 0.000 0.219 173 D C -0.732 175.327 176.300 -0.400 0.000 1.143 173 D CA 0.770 54.690 54.000 -0.133 0.000 1.047 173 D CB -0.924 39.836 40.800 -0.067 0.000 0.820 173 D HN 0.404 nan 8.370 nan 0.000 0.393 174 F N 0.479 120.343 119.950 -0.142 0.000 2.730 174 F HA 0.323 4.852 4.527 0.004 0.000 0.295 174 F C 2.187 177.912 175.800 -0.125 0.000 1.143 174 F CA 0.020 57.878 58.000 -0.237 0.000 1.367 174 F CB 0.538 39.430 39.000 -0.181 0.000 0.970 174 F HN 0.364 nan 8.300 nan 0.000 0.514 175 G N 0.585 109.406 108.800 0.036 0.000 2.469 175 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 175 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 175 G C 1.331 176.244 174.900 0.023 0.000 1.150 175 G CA 1.647 46.778 45.100 0.052 0.000 0.763 175 G HN 0.369 nan 8.290 nan 0.000 0.561 176 V N -2.004 117.907 119.914 -0.005 0.000 3.006 176 V HA 0.522 4.645 4.120 0.004 0.000 0.357 176 V C 0.405 176.497 176.094 -0.003 0.000 1.377 176 V CA -0.614 61.682 62.300 -0.006 0.000 1.198 176 V CB 0.052 31.875 31.823 -0.001 0.000 1.216 176 V HN 0.055 nan 8.190 nan 0.000 0.520 177 S N 1.771 117.474 115.700 0.005 0.000 2.603 177 S HA 0.784 5.257 4.470 0.004 0.000 0.268 177 S C 0.399 175.024 174.600 0.042 0.000 1.317 177 S CA 0.349 58.574 58.200 0.041 0.000 1.012 177 S CB 1.358 64.637 63.200 0.131 0.000 0.926 177 S HN 1.102 nan 8.310 nan 0.000 0.539 178 A N 1.969 124.820 122.820 0.051 0.000 2.350 178 A HA 0.686 5.009 4.320 0.004 0.000 0.324 178 A C -0.439 177.183 177.584 0.063 0.000 1.118 178 A CA -0.712 51.342 52.037 0.028 0.000 0.783 178 A CB 0.912 19.904 19.000 -0.013 0.000 1.236 178 A HN 0.687 nan 8.150 nan 0.000 0.457 179 K N 2.261 122.692 120.400 0.051 0.000 2.559 179 K HA 0.247 4.569 4.320 0.004 0.000 0.249 179 K C -0.670 175.970 176.600 0.066 0.000 0.958 179 K CA -0.529 55.802 56.287 0.073 0.000 0.901 179 K CB 0.557 33.086 32.500 0.049 0.000 1.124 179 K HN 0.729 nan 8.250 nan 0.000 0.437 180 N N 2.051 120.811 118.700 0.099 0.000 2.370 180 N HA -0.070 4.672 4.740 0.004 0.000 0.198 180 N C 0.964 176.519 175.510 0.076 0.000 1.156 180 N CA 0.446 53.548 53.050 0.086 0.000 0.839 180 N CB 0.597 39.156 38.487 0.121 0.000 0.989 180 N HN 0.673 nan 8.380 nan 0.000 0.468 181 T N -2.092 112.501 114.554 0.065 0.000 2.867 181 T HA -0.045 4.307 4.350 0.004 0.000 0.268 181 T C 1.503 176.226 174.700 0.039 0.000 1.057 181 T CA 0.895 63.023 62.100 0.047 0.000 1.136 181 T CB -0.202 68.687 68.868 0.036 0.000 0.874 181 T HN 0.318 nan 8.240 nan 0.000 0.466 185 Q N 1.075 120.895 119.800 0.033 0.000 2.224 185 Q HA -0.113 4.229 4.340 0.004 0.000 0.203 185 Q C 2.204 178.219 176.000 0.025 0.000 0.970 185 Q CA 3.201 59.019 55.803 0.024 0.000 0.865 185 Q CB -1.042 27.706 28.738 0.017 0.000 0.922 185 Q HN 0.915 nan 8.270 nan 0.000 0.445 186 R N -0.033 120.484 120.500 0.029 0.000 2.055 186 R HA 0.088 4.430 4.340 0.004 0.000 0.228 186 R C 2.742 179.067 176.300 0.042 0.000 1.143 186 R CA 2.739 58.856 56.100 0.029 0.000 0.945 186 R CB -1.696 28.619 30.300 0.025 0.000 0.841 186 R HN 0.842 nan 8.270 nan 0.000 0.429 187 R N 1.389 121.917 120.500 0.046 0.000 2.103 187 R HA -0.198 4.145 4.340 0.004 0.000 0.234 187 R C 2.169 178.524 176.300 0.093 0.000 1.132 187 R CA 2.083 58.219 56.100 0.059 0.000 0.925 187 R CB -1.884 28.445 30.300 0.050 0.000 0.842 187 R HN 0.717 nan 8.270 nan 0.000 0.430 188 D N 0.500 120.955 120.400 0.092 0.000 2.191 188 D HA -0.100 4.543 4.640 0.004 0.000 0.195 188 D C 0.186 176.591 176.300 0.176 0.000 1.003 188 D CA 1.495 55.577 54.000 0.136 0.000 0.867 188 D CB -0.431 40.421 40.800 0.086 0.000 0.926 188 D HN 0.441 nan 8.370 nan 0.000 0.450 189 S N -0.564 115.188 115.700 0.088 0.000 2.498 189 S HA 0.284 4.756 4.470 0.004 0.000 0.281 189 S C -0.409 174.263 174.600 0.120 0.000 1.265 189 S CA -0.469 57.743 58.200 0.020 0.000 1.071 189 S CB -0.453 62.746 63.200 -0.002 0.000 0.894 189 S HN 0.204 nan 8.310 nan 0.000 0.491 190 F N 4.015 123.968 119.950 0.004 0.000 2.645 190 F HA 0.809 5.338 4.527 0.004 0.000 0.310 190 F C -1.287 174.515 175.800 0.004 0.000 1.102 190 F CA -1.357 56.646 58.000 0.006 0.000 0.952 190 F CB 0.982 39.988 39.000 0.011 0.000 1.326 190 F HN 0.199 nan 8.300 nan 0.000 0.456 191 I N 1.211 121.914 120.570 0.222 0.000 2.934 191 I HA 0.776 4.949 4.170 0.004 0.000 0.306 191 I C 0.385 176.633 176.117 0.218 0.000 1.110 191 I CA -0.191 61.187 61.300 0.131 0.000 1.019 191 I CB 1.330 39.351 38.000 0.036 0.000 1.227 191 I HN 1.155 nan 8.210 nan 0.000 0.434 192 G N 2.926 111.822 108.800 0.160 0.000 2.814 192 G HA2 -0.148 3.814 3.960 0.004 0.000 0.677 192 G HA3 -0.148 3.814 3.960 0.004 0.000 0.677 192 G C -0.338 174.651 174.900 0.148 0.000 1.429 192 G CA -0.726 44.462 45.100 0.146 0.000 0.868 192 G HN 0.648 nan 8.290 nan 0.000 0.553 193 T N 2.996 117.574 114.554 0.040 0.000 2.853 193 T HA 0.460 4.813 4.350 0.004 0.000 0.298 193 T C -1.304 173.241 174.700 -0.259 0.000 0.978 193 T CA 0.364 62.339 62.100 -0.209 0.000 1.152 193 T CB 1.362 69.940 68.868 -0.483 0.000 0.914 193 T HN 0.620 nan 8.240 nan 0.000 0.539 194 P HA 0.227 nan 4.420 nan 0.000 0.209 194 P C 0.049 177.209 177.300 -0.232 0.000 1.843 194 P CA -0.462 62.527 63.100 -0.185 0.000 0.985 194 P CB -0.270 31.158 31.700 -0.452 0.000 1.904 195 Y N -1.234 118.929 120.300 -0.228 0.000 2.384 195 Y HA -0.099 4.453 4.550 0.004 0.000 0.289 195 Y C 1.826 177.417 175.900 -0.514 0.000 1.152 195 Y CA 0.845 58.597 58.100 -0.579 0.000 1.258 195 Y CB -0.258 37.507 38.460 -1.157 0.000 0.979 195 Y HN 0.290 nan 8.280 nan 0.000 0.549 196 W N -0.954 120.378 121.300 0.053 0.000 3.278 196 W HA 0.235 4.897 4.660 0.004 0.000 0.308 196 W C 0.445 176.943 176.519 -0.034 0.000 1.253 196 W CA -0.480 56.876 57.345 0.018 0.000 1.759 196 W CB -0.157 29.314 29.460 0.019 0.000 1.093 196 W HN -0.020 nan 8.180 nan 0.000 0.648 197 M N 1.523 121.178 119.600 0.092 0.000 2.228 197 M HA 0.365 4.848 4.480 0.004 0.000 0.351 197 M C 0.726 177.024 176.300 -0.004 0.000 1.233 197 M CA 0.135 55.437 55.300 0.003 0.000 1.129 197 M CB 0.848 33.378 32.600 -0.118 0.000 1.604 197 M HN -0.115 nan 8.290 nan 0.000 0.457 198 A N 6.648 129.469 122.820 0.002 0.000 2.466 198 A HA 0.262 4.585 4.320 0.004 0.000 0.238 198 A C -2.058 175.514 177.584 -0.019 0.000 1.074 198 A CA -1.109 50.926 52.037 -0.003 0.000 0.774 198 A CB -0.573 18.427 19.000 -0.001 0.000 1.015 198 A HN 0.746 nan 8.150 nan 0.000 0.498 199 P HA -0.142 nan 4.420 nan 0.000 0.219 199 P C 1.317 178.607 177.300 -0.016 0.000 1.150 199 P CA 1.401 64.489 63.100 -0.020 0.000 0.814 199 P CB 0.094 31.785 31.700 -0.016 0.000 0.787 200 E N 0.133 120.325 120.200 -0.013 0.000 2.072 200 E HA -0.103 4.249 4.350 0.004 0.000 0.191 200 E C 1.892 178.488 176.600 -0.007 0.000 0.985 200 E CA 1.278 57.672 56.400 -0.009 0.000 0.801 200 E CB -1.504 28.190 29.700 -0.010 0.000 0.750 200 E HN 0.063 nan 8.360 nan 0.000 0.452 201 V N 1.938 121.845 119.914 -0.011 0.000 2.255 201 V HA -0.251 3.871 4.120 0.004 0.000 0.247 201 V C 2.818 178.904 176.094 -0.014 0.000 1.051 201 V CA 1.763 64.057 62.300 -0.010 0.000 1.018 201 V CB -0.516 31.294 31.823 -0.023 0.000 0.641 201 V HN 0.116 nan 8.190 nan 0.000 0.445 202 V N -0.584 119.312 119.914 -0.031 0.000 2.282 202 V HA -0.290 3.833 4.120 0.004 0.000 0.249 202 V C 2.140 178.229 176.094 -0.007 0.000 1.057 202 V CA 1.845 64.125 62.300 -0.034 0.000 1.032 202 V CB -0.586 31.210 31.823 -0.045 0.000 0.645 202 V HN 0.462 nan 8.190 nan 0.000 0.447 203 M N -1.065 118.532 119.600 -0.005 0.000 2.639 203 M HA 0.132 4.614 4.480 0.004 0.000 0.220 203 M C 0.699 177.005 176.300 0.010 0.000 1.155 203 M CA 0.138 55.439 55.300 0.003 0.000 1.003 203 M CB -1.442 31.158 32.600 -0.001 0.000 1.725 203 M HN 0.590 nan 8.290 nan 0.000 0.489 204 C N 2.474 121.783 119.300 0.016 0.000 3.896 204 C HA -0.121 4.342 4.460 0.004 0.000 0.300 204 C C 0.794 175.797 174.990 0.021 0.000 1.322 204 C CA 0.394 59.426 59.018 0.024 0.000 2.130 204 C CB -2.232 25.524 27.740 0.026 0.000 1.363 204 C HN 0.530 nan 8.230 nan 0.000 0.642 205 E N -0.634 119.576 120.200 0.017 0.000 3.105 205 E HA 0.094 4.446 4.350 0.004 0.000 0.198 205 E C 0.912 177.520 176.600 0.013 0.000 0.976 205 E CA 0.317 56.726 56.400 0.016 0.000 1.219 205 E CB 0.613 30.318 29.700 0.007 0.000 1.081 205 E HN 0.876 nan 8.360 nan 0.000 0.464 206 T N -1.382 113.184 114.554 0.020 0.000 2.748 206 T HA 0.005 4.358 4.350 0.004 0.000 0.304 206 T C 1.633 176.350 174.700 0.028 0.000 1.041 206 T CA 0.251 62.361 62.100 0.018 0.000 1.033 206 T CB 1.276 70.160 68.868 0.026 0.000 0.995 206 T HN 0.033 nan 8.240 nan 0.000 0.536 207 S N -0.178 115.532 115.700 0.016 0.000 2.423 207 S HA -0.122 4.351 4.470 0.004 0.000 0.231 207 S C 1.959 176.605 174.600 0.076 0.000 1.014 207 S CA 0.548 58.764 58.200 0.026 0.000 0.965 207 S CB -0.575 62.617 63.200 -0.014 0.000 0.785 207 S HN 0.596 nan 8.310 nan 0.000 0.495 208 K N 1.390 121.835 120.400 0.076 0.000 2.148 208 K HA 0.017 4.339 4.320 0.004 0.000 0.204 208 K C 1.721 178.440 176.600 0.199 0.000 1.050 208 K CA 1.451 57.813 56.287 0.126 0.000 0.942 208 K CB -0.840 31.713 32.500 0.088 0.000 0.724 208 K HN 0.706 nan 8.250 nan 0.000 0.446 209 D N -0.392 120.085 120.400 0.128 0.000 2.271 209 D HA 0.030 4.673 4.640 0.004 0.000 0.206 209 D C 0.722 177.084 176.300 0.104 0.000 0.967 209 D CA 0.333 54.389 54.000 0.093 0.000 0.867 209 D CB 0.158 40.989 40.800 0.052 0.000 0.960 209 D HN 0.261 nan 8.370 nan 0.000 0.509 210 R N 1.232 121.812 120.500 0.133 0.000 2.582 210 R HA 0.121 4.463 4.340 0.004 0.000 0.271 210 R C -1.489 174.952 176.300 0.236 0.000 1.078 210 R CA -1.156 55.025 56.100 0.135 0.000 1.127 210 R CB 0.684 31.046 30.300 0.103 0.000 1.038 210 R HN -0.046 nan 8.270 nan 0.000 0.500 211 P HA -0.131 nan 4.420 nan 0.000 0.229 211 P C 0.780 178.240 177.300 0.267 0.000 1.160 211 P CA 0.805 64.050 63.100 0.241 0.000 0.777 211 P CB -0.029 31.745 31.700 0.123 0.000 0.814 212 Y N 2.498 122.854 120.300 0.094 0.000 1.967 212 Y HA -0.328 4.224 4.550 0.003 0.000 0.260 212 Y C 1.945 177.839 175.900 -0.011 0.000 1.181 212 Y CA 2.389 60.511 58.100 0.036 0.000 1.097 212 Y CB -0.987 37.480 38.460 0.011 0.000 0.934 212 Y HN -0.111 nan 8.280 nan 0.000 0.492 213 D N -1.013 119.451 120.400 0.108 0.000 2.149 213 D HA -0.224 4.418 4.640 0.004 0.000 0.198 213 D C 1.970 178.097 176.300 -0.288 0.000 0.990 213 D CA 1.850 55.761 54.000 -0.147 0.000 0.839 213 D CB -0.699 39.951 40.800 -0.250 0.000 0.948 213 D HN 0.538 nan 8.370 nan 0.000 0.460 214 Y N 0.823 121.031 120.300 -0.153 0.000 2.483 214 Y HA -0.047 4.506 4.550 0.004 0.000 0.291 214 Y C 2.182 177.924 175.900 -0.263 0.000 1.143 214 Y CA 0.709 58.584 58.100 -0.375 0.000 1.289 214 Y CB -0.114 37.932 38.460 -0.690 0.000 0.983 214 Y HN -0.094 nan 8.280 nan 0.000 0.556 215 K N -0.139 120.243 120.400 -0.030 0.000 2.432 215 K HA 0.043 4.366 4.320 0.004 0.000 0.196 215 K C 2.223 178.843 176.600 0.034 0.000 1.038 215 K CA 0.476 56.782 56.287 0.031 0.000 0.986 215 K CB -0.082 32.409 32.500 -0.015 0.000 0.782 215 K HN 0.275 nan 8.250 nan 0.000 0.485 216 A N 1.937 124.737 122.820 -0.033 0.000 1.917 216 A HA -0.247 4.075 4.320 0.004 0.000 0.219 216 A C 1.479 179.141 177.584 0.130 0.000 1.182 216 A CA 2.039 54.080 52.037 0.006 0.000 0.633 216 A CB -0.366 18.611 19.000 -0.038 0.000 0.819 216 A HN 0.193 nan 8.150 nan 0.000 0.448 217 D N -0.630 119.870 120.400 0.168 0.000 2.219 217 D HA -0.055 4.588 4.640 0.004 0.000 0.205 217 D C 2.014 178.432 176.300 0.197 0.000 0.970 217 D CA 1.142 55.270 54.000 0.214 0.000 0.851 217 D CB -0.233 40.778 40.800 0.352 0.000 0.943 217 D HN 0.258 nan 8.370 nan 0.000 0.488 218 V N 0.670 120.717 119.914 0.221 0.000 2.283 218 V HA -0.170 3.953 4.120 0.004 0.000 0.243 218 V C 2.211 178.390 176.094 0.143 0.000 1.039 218 V CA 1.173 63.574 62.300 0.169 0.000 1.016 218 V CB -0.533 31.390 31.823 0.167 0.000 0.650 218 V HN 0.380 nan 8.190 nan 0.000 0.449 219 W N 1.360 122.663 121.300 0.004 0.000 2.302 219 W HA -0.286 4.376 4.660 0.003 0.000 0.320 219 W C 2.524 179.034 176.519 -0.015 0.000 1.241 219 W CA 2.545 59.879 57.345 -0.017 0.000 1.264 219 W CB -0.702 28.741 29.460 -0.029 0.000 1.154 219 W HN 0.328 nan 8.180 nan 0.000 0.483 220 S N 1.324 117.190 115.700 0.276 0.000 2.374 220 S HA -0.265 4.208 4.470 0.004 0.000 0.227 220 S C 1.733 176.316 174.600 -0.027 0.000 1.037 220 S CA 1.709 59.983 58.200 0.123 0.000 1.024 220 S CB -0.998 62.269 63.200 0.111 0.000 0.861 220 S HN 0.316 nan 8.310 nan 0.000 0.456 221 L N 2.213 123.432 121.223 -0.007 0.000 2.043 221 L HA -0.083 4.259 4.340 0.004 0.000 0.212 221 L C 2.229 179.064 176.870 -0.058 0.000 1.075 221 L CA 2.163 56.990 54.840 -0.020 0.000 0.752 221 L CB -1.417 40.671 42.059 0.048 0.000 0.891 221 L HN 0.294 nan 8.230 nan 0.000 0.432 222 G N 0.144 108.868 108.800 -0.128 0.000 2.553 222 G HA2 -0.294 3.669 3.960 0.004 0.000 0.218 222 G HA3 -0.294 3.669 3.960 0.004 0.000 0.218 222 G C 1.515 176.254 174.900 -0.268 0.000 1.195 222 G CA 1.174 46.132 45.100 -0.237 0.000 0.779 222 G HN 0.400 nan 8.290 nan 0.000 0.577 223 I N 1.671 122.047 120.570 -0.323 0.000 2.361 223 I HA -0.119 4.054 4.170 0.004 0.000 0.251 223 I C 2.854 178.878 176.117 -0.156 0.000 1.133 223 I CA 1.586 62.745 61.300 -0.236 0.000 1.413 223 I CB -1.670 36.241 38.000 -0.149 0.000 1.073 223 I HN 0.143 nan 8.210 nan 0.000 0.424 224 T N 1.436 115.914 114.554 -0.126 0.000 2.821 224 T HA -0.045 4.307 4.350 0.004 0.000 0.267 224 T C 2.157 176.793 174.700 -0.106 0.000 1.046 224 T CA 0.847 62.881 62.100 -0.111 0.000 1.139 224 T CB -0.245 68.556 68.868 -0.111 0.000 0.871 224 T HN 0.239 nan 8.240 nan 0.000 0.454 225 L N 0.419 121.587 121.223 -0.091 0.000 2.017 225 L HA -0.040 4.303 4.340 0.004 0.000 0.208 225 L C 2.508 179.340 176.870 -0.063 0.000 1.073 225 L CA 1.376 56.190 54.840 -0.043 0.000 0.745 225 L CB -0.620 41.458 42.059 0.032 0.000 0.894 225 L HN 0.265 nan 8.230 nan 0.000 0.432 226 I N -0.353 120.121 120.570 -0.159 0.000 2.286 226 I HA -0.287 3.885 4.170 0.004 0.000 0.248 226 I C 2.605 178.609 176.117 -0.188 0.000 1.115 226 I CA 1.209 62.361 61.300 -0.247 0.000 1.392 226 I CB -0.369 37.466 38.000 -0.276 0.000 1.065 226 I HN 0.372 nan 8.210 nan 0.000 0.418 227 E N 1.378 121.487 120.200 -0.151 0.000 2.038 227 E HA -0.267 4.086 4.350 0.004 0.000 0.195 227 E C 2.330 178.870 176.600 -0.101 0.000 1.000 227 E CA 1.580 57.903 56.400 -0.128 0.000 0.803 227 E CB -0.067 29.567 29.700 -0.111 0.000 0.750 227 E HN 0.416 nan 8.360 nan 0.000 0.448 228 M N -0.247 119.303 119.600 -0.084 0.000 2.460 228 M HA -0.084 4.398 4.480 0.004 0.000 0.263 228 M C 2.097 178.385 176.300 -0.020 0.000 1.071 228 M CA 1.075 56.347 55.300 -0.046 0.000 1.096 228 M CB 0.160 32.732 32.600 -0.046 0.000 1.408 228 M HN 0.198 nan 8.290 nan 0.000 0.463 229 A N 0.062 122.834 122.820 -0.080 0.000 1.984 229 A HA -0.019 4.303 4.320 0.004 0.000 0.214 229 A C 1.495 179.111 177.584 0.053 0.000 1.173 229 A CA 0.854 52.813 52.037 -0.130 0.000 0.673 229 A CB -0.026 18.593 19.000 -0.635 0.000 0.830 229 A HN 0.502 nan 8.150 nan 0.000 0.453 230 E N -1.083 119.100 120.200 -0.028 0.000 2.693 230 E HA 0.409 4.762 4.350 0.004 0.000 0.214 230 E C 0.184 176.746 176.600 -0.064 0.000 0.990 230 E CA 0.104 56.498 56.400 -0.010 0.000 1.047 230 E CB 0.250 29.908 29.700 -0.070 0.000 1.039 230 E HN 0.495 nan 8.360 nan 0.000 0.475 231 I N -0.121 120.420 120.570 -0.049 0.000 4.270 231 I HA -0.431 3.741 4.170 0.004 0.000 0.084 231 I C 0.342 176.386 176.117 -0.121 0.000 0.554 231 I CA 1.749 63.009 61.300 -0.067 0.000 1.128 231 I CB -0.829 37.139 38.000 -0.053 0.000 1.004 231 I HN 0.158 nan 8.210 nan 0.000 0.177 232 E N 2.162 122.231 120.200 -0.219 0.000 2.288 232 E HA 0.427 4.780 4.350 0.004 0.000 0.268 232 E C -2.421 174.004 176.600 -0.292 0.000 0.885 232 E CA -1.713 54.523 56.400 -0.273 0.000 0.767 232 E CB 2.571 32.022 29.700 -0.415 0.000 1.220 232 E HN 0.088 nan 8.360 nan 0.000 0.427 233 P HA 0.234 nan 4.420 nan 0.000 0.276 233 P C -2.635 174.609 177.300 -0.092 0.000 1.244 233 P CA -1.642 61.384 63.100 -0.123 0.000 0.801 233 P CB -0.167 31.495 31.700 -0.063 0.000 1.006 234 P HA -0.113 nan 4.420 nan 0.000 0.266 234 P C 0.149 177.254 177.300 -0.327 0.000 1.186 234 P CA 1.106 64.005 63.100 -0.334 0.000 0.767 234 P CB -0.399 30.948 31.700 -0.588 0.000 0.820 235 H N -0.039 119.109 119.070 0.129 0.000 3.395 235 H HA -0.217 4.341 4.556 0.004 0.000 0.222 235 H C 1.525 176.884 175.328 0.051 0.000 1.099 235 H CA 1.380 57.466 56.048 0.063 0.000 1.182 235 H CB -2.451 27.340 29.762 0.048 0.000 1.188 235 H HN 0.796 nan 8.280 nan 0.000 0.317 236 H N 1.934 121.032 119.070 0.047 0.000 2.492 236 H HA -0.092 4.466 4.556 0.004 0.000 0.296 236 H C 1.533 176.884 175.328 0.037 0.000 1.095 236 H CA 1.717 57.784 56.048 0.032 0.000 1.281 236 H CB 0.036 29.800 29.762 0.003 0.000 1.374 236 H HN 0.671 nan 8.280 nan 0.000 0.545 237 E N 1.734 121.622 120.200 -0.521 0.000 2.385 237 E HA 0.049 4.402 4.350 0.004 0.000 0.194 237 E C 0.824 177.339 176.600 -0.142 0.000 1.013 237 E CA -0.188 55.980 56.400 -0.387 0.000 0.866 237 E CB -0.225 29.214 29.700 -0.435 0.000 0.832 237 E HN 0.444 nan 8.360 nan 0.000 0.500 238 L N 1.866 123.048 121.223 -0.068 0.000 2.456 238 L HA 0.169 4.511 4.340 0.004 0.000 0.257 238 L C 0.920 177.779 176.870 -0.019 0.000 1.162 238 L CA -0.813 54.009 54.840 -0.030 0.000 0.808 238 L CB 0.098 42.152 42.059 -0.008 0.000 1.136 238 L HN -0.019 nan 8.230 nan 0.000 0.466 239 N N 1.789 120.479 118.700 -0.018 0.000 2.357 239 N HA -0.039 4.703 4.740 0.004 0.000 0.257 239 N C -1.811 173.698 175.510 -0.003 0.000 1.250 239 N CA -0.894 52.150 53.050 -0.011 0.000 0.862 239 N CB 1.245 39.724 38.487 -0.013 0.000 1.066 239 N HN 0.285 nan 8.380 nan 0.000 0.468 240 P HA -0.144 nan 4.420 nan 0.000 0.217 240 P C 1.526 178.829 177.300 0.005 0.000 1.148 240 P CA 1.319 64.426 63.100 0.012 0.000 0.828 240 P CB 0.158 31.866 31.700 0.012 0.000 0.783 241 M N -1.591 118.008 119.600 -0.003 0.000 2.446 241 M HA -0.114 4.368 4.480 0.004 0.000 0.263 241 M C 1.661 177.951 176.300 -0.016 0.000 1.066 241 M CA 1.545 56.840 55.300 -0.008 0.000 1.087 241 M CB -1.017 31.577 32.600 -0.010 0.000 1.406 241 M HN 0.036 nan 8.290 nan 0.000 0.459 242 R N -0.844 119.643 120.500 -0.020 0.000 2.312 242 R HA 0.116 4.458 4.340 0.004 0.000 0.205 242 R C 2.074 178.342 176.300 -0.054 0.000 0.904 242 R CA 0.003 56.080 56.100 -0.038 0.000 1.052 242 R CB 0.140 30.414 30.300 -0.043 0.000 1.014 242 R HN 0.169 nan 8.270 nan 0.000 0.503 243 V N 1.121 121.020 119.914 -0.025 0.000 2.270 243 V HA -0.245 3.877 4.120 0.004 0.000 0.245 243 V C 2.081 178.161 176.094 -0.023 0.000 1.043 243 V CA 1.540 63.834 62.300 -0.009 0.000 1.014 243 V CB -0.329 31.527 31.823 0.056 0.000 0.645 243 V HN 0.160 nan 8.190 nan 0.000 0.447 244 L N -0.524 120.691 121.223 -0.012 0.000 1.990 244 L HA -0.187 4.156 4.340 0.004 0.000 0.213 244 L C 2.322 179.165 176.870 -0.045 0.000 1.072 244 L CA 1.935 56.762 54.840 -0.021 0.000 0.755 244 L CB -1.190 40.857 42.059 -0.020 0.000 0.889 244 L HN 0.363 nan 8.230 nan 0.000 0.432 245 L N -0.536 120.656 121.223 -0.052 0.000 2.127 245 L HA -0.220 4.122 4.340 0.004 0.000 0.211 245 L C 2.448 179.268 176.870 -0.084 0.000 1.089 245 L CA 1.863 56.667 54.840 -0.059 0.000 0.757 245 L CB -0.703 41.325 42.059 -0.052 0.000 0.899 245 L HN 0.219 nan 8.230 nan 0.000 0.434 246 K N -0.179 120.141 120.400 -0.134 0.000 2.062 246 K HA -0.050 4.272 4.320 0.004 0.000 0.205 246 K C 1.942 178.440 176.600 -0.170 0.000 1.051 246 K CA 1.656 57.805 56.287 -0.230 0.000 0.941 246 K CB -0.318 31.893 32.500 -0.481 0.000 0.719 246 K HN 0.440 nan 8.250 nan 0.000 0.440 247 I N 0.775 121.290 120.570 -0.092 0.000 2.208 247 I HA -0.297 3.875 4.170 0.004 0.000 0.245 247 I C 2.306 178.409 176.117 -0.023 0.000 1.097 247 I CA 1.302 62.618 61.300 0.026 0.000 1.363 247 I CB -0.425 37.606 38.000 0.052 0.000 1.051 247 I HN 0.263 nan 8.210 nan 0.000 0.413 248 A N 0.788 123.575 122.820 -0.055 0.000 1.841 248 A HA -0.250 4.072 4.320 0.004 0.000 0.216 248 A C 2.358 179.921 177.584 -0.036 0.000 1.199 248 A CA 1.832 53.834 52.037 -0.057 0.000 0.621 248 A CB -0.613 18.355 19.000 -0.054 0.000 0.835 248 A HN 0.277 nan 8.150 nan 0.000 0.445 249 K N 0.180 120.557 120.400 -0.038 0.000 2.044 249 K HA -0.081 4.241 4.320 0.004 0.000 0.210 249 K C 0.548 177.146 176.600 -0.004 0.000 1.049 249 K CA 1.345 57.616 56.287 -0.026 0.000 0.927 249 K CB -0.266 32.210 32.500 -0.040 0.000 0.713 249 K HN 0.508 nan 8.250 nan 0.000 0.443 250 S N 1.420 117.125 115.700 0.008 0.000 2.616 250 S HA 0.138 4.611 4.470 0.004 0.000 0.277 250 S C -0.068 174.582 174.600 0.084 0.000 1.234 250 S CA -0.886 57.340 58.200 0.044 0.000 1.028 250 S CB 1.453 64.691 63.200 0.063 0.000 0.988 250 S HN 0.064 nan 8.310 nan 0.000 0.522 251 E N 1.757 122.006 120.200 0.081 0.000 2.461 251 E HA 0.084 4.437 4.350 0.004 0.000 0.263 251 E C -2.271 174.422 176.600 0.155 0.000 1.143 251 E CA -1.308 55.152 56.400 0.099 0.000 0.994 251 E CB -0.550 29.189 29.700 0.065 0.000 0.973 251 E HN 0.298 nan 8.360 nan 0.000 0.457 252 P HA 0.048 nan 4.420 nan 0.000 0.266 252 P C -2.200 175.129 177.300 0.048 0.000 1.195 252 P CA -0.594 62.628 63.100 0.204 0.000 0.768 252 P CB -0.293 31.476 31.700 0.116 0.000 0.838 253 P HA 0.100 nan 4.420 nan 0.000 0.272 253 P C -0.473 176.738 177.300 -0.149 0.000 1.240 253 P CA 0.101 63.158 63.100 -0.071 0.000 0.791 253 P CB 0.531 32.145 31.700 -0.142 0.000 0.978 254 T N -2.095 112.376 114.554 -0.137 0.000 2.864 254 T HA 0.519 4.871 4.350 0.004 0.000 0.289 254 T C 0.166 174.747 174.700 -0.198 0.000 1.082 254 T CA -1.029 60.965 62.100 -0.176 0.000 1.009 254 T CB 0.393 69.189 68.868 -0.120 0.000 1.234 254 T HN 0.156 nan 8.240 nan 0.000 0.526 255 L N 1.653 122.721 121.223 -0.258 0.000 2.490 255 L HA 0.367 4.710 4.340 0.004 0.000 0.274 255 L C 1.894 178.731 176.870 -0.056 0.000 1.201 255 L CA -0.119 54.580 54.840 -0.234 0.000 0.869 255 L CB 0.354 42.194 42.059 -0.365 0.000 1.123 255 L HN 1.046 nan 8.230 nan 0.000 0.484 256 A N 3.318 126.138 122.820 -0.000 0.000 1.855 256 A HA -0.116 4.206 4.320 0.004 0.000 0.215 256 A C 1.167 178.787 177.584 0.060 0.000 1.191 256 A CA 1.097 53.154 52.037 0.033 0.000 0.613 256 A CB -0.232 18.793 19.000 0.043 0.000 0.829 256 A HN 0.810 nan 8.150 nan 0.000 0.442 257 Q N 0.056 119.926 119.800 0.117 0.000 3.008 257 Q HA 0.190 4.533 4.340 0.004 0.000 0.307 257 Q C -1.909 174.138 176.000 0.078 0.000 1.273 257 Q CA -1.987 53.853 55.803 0.063 0.000 1.091 257 Q CB 0.747 29.489 28.738 0.008 0.000 1.393 257 Q HN 0.442 nan 8.270 nan 0.000 0.521 258 P HA -0.287 nan 4.420 nan 0.000 0.217 258 P C 1.341 178.674 177.300 0.055 0.000 1.148 258 P CA 1.604 64.783 63.100 0.132 0.000 0.834 258 P CB 0.166 31.891 31.700 0.043 0.000 0.783 259 S N -0.406 115.272 115.700 -0.037 0.000 2.442 259 S HA -0.115 4.357 4.470 0.004 0.000 0.236 259 S C 2.013 176.501 174.600 -0.187 0.000 1.007 259 S CA 0.541 58.693 58.200 -0.080 0.000 0.965 259 S CB -0.858 62.298 63.200 -0.074 0.000 0.773 259 S HN 0.135 nan 8.310 nan 0.000 0.504 260 R N -0.369 119.886 120.500 -0.409 0.000 2.148 260 R HA 0.062 4.404 4.340 0.004 0.000 0.227 260 R C -0.195 175.665 176.300 -0.734 0.000 1.103 260 R CA 0.835 56.465 56.100 -0.782 0.000 0.983 260 R CB -0.018 29.465 30.300 -1.362 0.000 0.874 260 R HN 0.542 nan 8.270 nan 0.000 0.451 261 W N 0.184 121.485 121.300 0.001 0.000 2.639 261 W HA 0.293 4.955 4.660 0.003 0.000 0.347 261 W C 0.472 177.037 176.519 0.076 0.000 1.067 261 W CA -1.066 56.319 57.345 0.066 0.000 1.218 261 W CB 0.731 30.153 29.460 -0.063 0.000 1.393 261 W HN -0.177 nan 8.180 nan 0.000 0.557 262 S N 0.013 115.962 115.700 0.415 0.000 2.596 262 S HA 0.061 4.534 4.470 0.004 0.000 0.260 262 S C 1.257 175.994 174.600 0.229 0.000 1.336 262 S CA 0.126 58.490 58.200 0.274 0.000 0.993 262 S CB 1.137 64.512 63.200 0.291 0.000 0.923 262 S HN 0.630 nan 8.310 nan 0.000 0.567 263 S N 1.247 117.044 115.700 0.163 0.000 2.461 263 S HA -0.064 4.409 4.470 0.004 0.000 0.228 263 S C 1.402 176.083 174.600 0.136 0.000 1.005 263 S CA 0.413 58.683 58.200 0.117 0.000 0.942 263 S CB -0.753 62.500 63.200 0.088 0.000 0.776 263 S HN 0.723 nan 8.310 nan 0.000 0.514 264 N N 1.602 120.424 118.700 0.204 0.000 2.080 264 N HA -0.012 4.731 4.740 0.004 0.000 0.189 264 N C 1.303 176.837 175.510 0.039 0.000 1.036 264 N CA 1.127 54.346 53.050 0.283 0.000 0.846 264 N CB -0.915 37.831 38.487 0.431 0.000 1.015 264 N HN 0.359 nan 8.380 nan 0.000 0.423 265 F N 2.384 122.157 119.950 -0.295 0.000 2.045 265 F HA -0.232 4.297 4.527 0.003 0.000 0.297 265 F C 2.079 177.555 175.800 -0.540 0.000 1.114 265 F CA 1.614 59.101 58.000 -0.854 0.000 1.207 265 F CB -0.604 38.215 39.000 -0.302 0.000 0.964 265 F HN 0.006 nan 8.300 nan 0.000 0.486 266 K N -0.562 119.797 120.400 -0.068 0.000 2.097 266 K HA -0.219 4.103 4.320 0.004 0.000 0.206 266 K C 1.881 178.410 176.600 -0.119 0.000 1.049 266 K CA 1.707 57.904 56.287 -0.149 0.000 0.933 266 K CB -0.413 32.040 32.500 -0.079 0.000 0.717 266 K HN 0.276 nan 8.250 nan 0.000 0.442 267 D N 0.123 120.494 120.400 -0.049 0.000 2.097 267 D HA -0.147 4.496 4.640 0.004 0.000 0.197 267 D C 1.622 177.832 176.300 -0.151 0.000 0.984 267 D CA 0.795 54.777 54.000 -0.031 0.000 0.826 267 D CB -0.053 40.816 40.800 0.114 0.000 0.973 267 D HN 0.090 nan 8.370 nan 0.000 0.460 268 F N 0.694 120.382 119.950 -0.438 0.000 2.065 268 F HA -0.216 4.314 4.527 0.005 0.000 0.298 268 F C 2.076 177.579 175.800 -0.495 0.000 1.112 268 F CA 1.418 58.981 58.000 -0.729 0.000 1.212 268 F CB -0.286 38.131 39.000 -0.972 0.000 0.975 268 F HN -0.008 nan 8.300 nan 0.000 0.476 269 L N 0.062 121.205 121.223 -0.133 0.000 2.043 269 L HA -0.329 4.014 4.340 0.004 0.000 0.212 269 L C 2.502 179.204 176.870 -0.281 0.000 1.075 269 L CA 1.850 56.574 54.840 -0.194 0.000 0.752 269 L CB -0.742 41.173 42.059 -0.239 0.000 0.891 269 L HN -0.064 nan 8.230 nan 0.000 0.432 270 K N -0.881 119.359 120.400 -0.266 0.000 2.209 270 K HA -0.094 4.229 4.320 0.004 0.000 0.204 270 K C 1.920 178.345 176.600 -0.292 0.000 1.048 270 K CA 0.824 56.974 56.287 -0.228 0.000 0.940 270 K CB -0.325 32.077 32.500 -0.164 0.000 0.729 270 K HN 0.302 nan 8.250 nan 0.000 0.451 271 K N -0.091 120.011 120.400 -0.497 0.000 2.305 271 K HA 0.130 4.452 4.320 0.004 0.000 0.199 271 K C 2.125 178.470 176.600 -0.426 0.000 1.047 271 K CA 0.848 56.717 56.287 -0.697 0.000 0.976 271 K CB -0.645 30.971 32.500 -1.474 0.000 0.765 271 K HN 0.328 nan 8.250 nan 0.000 0.474 272 C N 0.256 119.326 119.300 -0.384 0.000 2.524 272 C HA 0.222 4.685 4.460 0.004 0.000 0.284 272 C C 1.367 176.250 174.990 -0.179 0.000 1.346 272 C CA -0.348 58.531 59.018 -0.230 0.000 1.739 272 C CB -0.285 27.309 27.740 -0.243 0.000 2.119 272 C HN 0.202 nan 8.230 nan 0.000 0.501 273 L N 2.531 123.571 121.223 -0.305 0.000 2.449 273 L HA 0.355 4.697 4.340 0.004 0.000 0.255 273 L C -0.364 176.488 176.870 -0.029 0.000 1.167 273 L CA 0.361 54.910 54.840 -0.485 0.000 1.090 273 L CB -0.400 41.247 42.059 -0.687 0.000 1.385 273 L HN 0.297 nan 8.230 nan 0.000 0.411 274 E N 1.346 121.715 120.200 0.282 0.000 2.265 274 E HA 0.225 4.577 4.350 0.004 0.000 0.262 274 E C 0.047 176.821 176.600 0.290 0.000 0.889 274 E CA -0.531 56.014 56.400 0.241 0.000 0.789 274 E CB 1.341 31.116 29.700 0.125 0.000 1.221 274 E HN 0.164 nan 8.360 nan 0.000 0.414 275 K N 2.449 122.976 120.400 0.212 0.000 2.097 275 K HA -0.035 4.288 4.320 0.004 0.000 0.205 275 K C 0.588 177.206 176.600 0.030 0.000 1.050 275 K CA 0.633 56.958 56.287 0.063 0.000 0.938 275 K CB -0.056 32.459 32.500 0.026 0.000 0.718 275 K HN 0.365 nan 8.250 nan 0.000 0.442 276 N N 1.718 120.456 118.700 0.064 0.000 2.400 276 N HA -0.060 4.682 4.740 0.004 0.000 0.278 276 N C 0.780 176.333 175.510 0.072 0.000 1.247 276 N CA 0.145 53.235 53.050 0.066 0.000 0.970 276 N CB 0.553 39.083 38.487 0.072 0.000 1.312 276 N HN -0.191 nan 8.380 nan 0.000 0.488 277 V N 3.134 123.074 119.914 0.043 0.000 2.370 277 V HA -0.284 3.838 4.120 0.004 0.000 0.252 277 V C 1.834 177.971 176.094 0.070 0.000 1.068 277 V CA 1.948 64.245 62.300 -0.006 0.000 1.061 277 V CB -0.383 31.324 31.823 -0.192 0.000 0.656 277 V HN 0.673 nan 8.190 nan 0.000 0.455 278 D N 0.168 120.638 120.400 0.116 0.000 2.097 278 D HA -0.152 4.490 4.640 0.004 0.000 0.195 278 D C 2.271 178.636 176.300 0.108 0.000 0.989 278 D CA 1.677 55.746 54.000 0.114 0.000 0.827 278 D CB -0.059 40.802 40.800 0.101 0.000 0.966 278 D HN 0.480 nan 8.370 nan 0.000 0.456 279 A N 1.404 124.292 122.820 0.114 0.000 1.940 279 A HA -0.181 4.142 4.320 0.004 0.000 0.219 279 A C 1.539 179.257 177.584 0.223 0.000 1.176 279 A CA 0.643 52.767 52.037 0.145 0.000 0.631 279 A CB -0.496 18.582 19.000 0.130 0.000 0.814 279 A HN 0.124 nan 8.150 nan 0.000 0.446 280 R N -0.712 119.903 120.500 0.192 0.000 2.640 280 R HA 0.020 4.362 4.340 0.004 0.000 0.270 280 R C -1.073 175.415 176.300 0.313 0.000 1.024 280 R CA -0.315 55.919 56.100 0.224 0.000 1.085 280 R CB 0.125 30.521 30.300 0.161 0.000 0.963 280 R HN 0.450 nan 8.270 nan 0.000 0.426 281 W N 2.794 124.086 121.300 -0.012 0.000 2.202 281 W HA 0.091 4.753 4.660 0.003 0.000 0.332 281 W C 0.722 177.248 176.519 0.010 0.000 1.263 281 W CA -0.496 56.840 57.345 -0.015 0.000 1.223 281 W CB 0.680 30.102 29.460 -0.063 0.000 1.128 281 W HN 0.614 nan 8.180 nan 0.000 0.573 282 T N -1.907 112.767 114.554 0.200 0.000 2.726 282 T HA 0.091 4.444 4.350 0.004 0.000 0.294 282 T C 1.404 176.221 174.700 0.195 0.000 1.013 282 T CA 0.401 62.604 62.100 0.171 0.000 0.996 282 T CB 0.855 69.783 68.868 0.099 0.000 1.016 282 T HN 0.564 nan 8.240 nan 0.000 0.529 283 T N -1.655 113.013 114.554 0.191 0.000 2.821 283 T HA -0.111 4.241 4.350 0.004 0.000 0.267 283 T C 2.246 177.028 174.700 0.138 0.000 1.046 283 T CA 1.489 63.681 62.100 0.153 0.000 1.139 283 T CB -0.928 67.993 68.868 0.089 0.000 0.871 283 T HN 0.573 nan 8.240 nan 0.000 0.454 284 S N 1.207 116.972 115.700 0.108 0.000 2.353 284 S HA -0.207 4.265 4.470 0.004 0.000 0.222 284 S C 2.337 176.983 174.600 0.076 0.000 1.035 284 S CA 1.751 59.996 58.200 0.075 0.000 1.025 284 S CB -0.578 62.646 63.200 0.040 0.000 0.902 284 S HN 0.733 nan 8.310 nan 0.000 0.440 285 Q N 0.248 120.076 119.800 0.048 0.000 2.096 285 Q HA -0.089 4.253 4.340 0.004 0.000 0.204 285 Q C 2.311 178.476 176.000 0.275 0.000 0.982 285 Q CA 1.598 57.397 55.803 -0.007 0.000 0.850 285 Q CB -0.341 28.235 28.738 -0.269 0.000 0.901 285 Q HN 0.506 nan 8.270 nan 0.000 0.422 286 L N 0.337 121.782 121.223 0.370 0.000 2.141 286 L HA -0.174 4.168 4.340 0.004 0.000 0.209 286 L C 2.208 179.293 176.870 0.359 0.000 1.094 286 L CA 0.709 55.774 54.840 0.376 0.000 0.763 286 L CB -0.307 41.848 42.059 0.161 0.000 0.908 286 L HN 0.293 nan 8.230 nan 0.000 0.437 287 L N -0.644 120.736 121.223 0.262 0.000 2.261 287 L HA -0.236 4.107 4.340 0.004 0.000 0.216 287 L C 2.205 179.213 176.870 0.230 0.000 1.114 287 L CA 1.064 56.038 54.840 0.223 0.000 0.777 287 L CB -0.333 41.816 42.059 0.150 0.000 0.910 287 L HN 0.390 nan 8.230 nan 0.000 0.440 288 Q N -1.803 118.148 119.800 0.250 0.000 2.403 288 Q HA -0.008 4.334 4.340 0.004 0.000 0.203 288 Q C 0.570 176.737 176.000 0.280 0.000 0.932 288 Q CA -0.088 55.844 55.803 0.214 0.000 0.945 288 Q CB 0.151 28.979 28.738 0.151 0.000 1.045 288 Q HN 0.382 nan 8.270 nan 0.000 0.511 289 H N 1.784 121.034 119.070 0.299 0.000 2.732 289 H HA 0.025 4.583 4.556 0.005 0.000 0.351 289 H C -1.630 173.853 175.328 0.258 0.000 1.090 289 H CA -1.658 54.576 56.048 0.310 0.000 1.431 289 H CB 1.339 31.318 29.762 0.361 0.000 1.447 289 H HN -0.028 nan 8.280 nan 0.000 0.582 290 P HA -0.161 nan 4.420 nan 0.000 0.228 290 P C 1.338 178.871 177.300 0.389 0.000 1.151 290 P CA 0.732 63.966 63.100 0.223 0.000 0.770 290 P CB -0.118 31.630 31.700 0.079 0.000 0.786 291 F N 1.914 122.184 119.950 0.534 0.000 2.234 291 F HA -0.078 4.451 4.527 0.004 0.000 0.296 291 F C 1.789 177.574 175.800 -0.026 0.000 1.089 291 F CA 1.027 59.116 58.000 0.149 0.000 1.343 291 F CB -0.359 38.602 39.000 -0.065 0.000 1.040 291 F HN -0.225 nan 8.300 nan 0.000 0.498 292 V N -1.805 118.153 119.914 0.074 0.000 3.647 292 V HA 0.163 4.285 4.120 0.004 0.000 0.279 292 V C 0.917 176.991 176.094 -0.033 0.000 1.314 292 V CA 0.628 62.877 62.300 -0.086 0.000 1.125 292 V CB -1.554 30.328 31.823 0.099 0.000 0.907 292 V HN 0.377 nan 8.190 nan 0.000 0.434 293 T N 1.442 116.005 114.554 0.016 0.000 3.781 293 T HA 0.540 4.893 4.350 0.004 0.000 0.286 293 T C -0.147 174.531 174.700 -0.036 0.000 1.277 293 T CA 0.192 62.301 62.100 0.016 0.000 1.136 293 T CB -0.393 68.506 68.868 0.053 0.000 1.202 293 T HN 0.910 nan 8.240 nan 0.000 0.884 294 V N 0.081 119.955 119.914 -0.066 0.000 3.001 294 V HA 0.833 4.956 4.120 0.004 0.000 0.314 294 V C -0.710 175.354 176.094 -0.050 0.000 1.099 294 V CA -1.003 61.251 62.300 -0.076 0.000 0.989 294 V CB 2.460 34.204 31.823 -0.132 0.000 1.040 294 V HN 0.588 nan 8.190 nan 0.000 0.434 295 D N 0.267 120.642 120.400 -0.042 0.000 2.822 295 D HA 0.289 4.932 4.640 0.004 0.000 0.327 295 D C -0.131 176.152 176.300 -0.029 0.000 1.577 295 D CA 0.310 54.294 54.000 -0.028 0.000 0.785 295 D CB 0.424 41.215 40.800 -0.015 0.000 1.199 295 D HN 0.796 nan 8.370 nan 0.000 0.443 296 S N 0.898 116.573 115.700 -0.041 0.000 2.649 296 S HA 0.311 4.783 4.470 0.004 0.000 0.274 296 S C -0.370 174.200 174.600 -0.051 0.000 1.176 296 S CA -0.664 57.512 58.200 -0.039 0.000 0.988 296 S CB 0.789 63.967 63.200 -0.037 0.000 1.071 296 S HN 0.097 nan 8.310 nan 0.000 0.478 297 N N 3.577 122.249 118.700 -0.047 0.000 2.313 297 N HA 0.142 4.884 4.740 0.004 0.000 0.207 297 N C 1.310 176.778 175.510 -0.069 0.000 1.141 297 N CA 0.434 53.450 53.050 -0.058 0.000 0.830 297 N CB -0.190 38.269 38.487 -0.046 0.000 1.008 297 N HN 0.691 nan 8.380 nan 0.000 0.481 298 K N 1.641 122.005 120.400 -0.060 0.000 2.034 298 K HA -0.120 4.203 4.320 0.004 0.000 0.214 298 K C -0.116 176.439 176.600 -0.075 0.000 1.051 298 K CA 2.039 58.290 56.287 -0.060 0.000 0.931 298 K CB -2.381 30.090 32.500 -0.047 0.000 0.715 298 K HN 0.327 nan 8.250 nan 0.000 0.446 299 P HA -0.192 nan 4.420 nan 0.000 0.218 299 P C 1.214 178.447 177.300 -0.111 0.000 1.152 299 P CA 1.419 64.472 63.100 -0.079 0.000 0.857 299 P CB -0.019 31.636 31.700 -0.077 0.000 0.787 300 I N -1.322 119.162 120.570 -0.143 0.000 2.296 300 I HA -0.064 4.108 4.170 0.004 0.000 0.242 300 I C 2.374 178.343 176.117 -0.248 0.000 1.087 300 I CA 1.118 62.269 61.300 -0.249 0.000 1.393 300 I CB -1.342 36.489 38.000 -0.282 0.000 1.093 300 I HN -0.047 nan 8.210 nan 0.000 0.421 301 R N 0.890 121.288 120.500 -0.170 0.000 2.154 301 R HA -0.213 4.129 4.340 0.004 0.000 0.248 301 R C 2.070 178.298 176.300 -0.119 0.000 1.155 301 R CA 1.459 57.479 56.100 -0.135 0.000 0.979 301 R CB -0.162 30.085 30.300 -0.087 0.000 0.869 301 R HN 0.561 nan 8.270 nan 0.000 0.452 302 E N -0.015 120.119 120.200 -0.110 0.000 2.028 302 E HA -0.152 4.200 4.350 0.004 0.000 0.190 302 E C 2.186 178.726 176.600 -0.100 0.000 0.984 302 E CA 0.958 57.306 56.400 -0.087 0.000 0.800 302 E CB -0.364 29.295 29.700 -0.069 0.000 0.758 302 E HN 0.083 nan 8.360 nan 0.000 0.448 303 L N 1.676 122.820 121.223 -0.132 0.000 2.013 303 L HA -0.189 4.154 4.340 0.004 0.000 0.212 303 L C 3.024 179.806 176.870 -0.147 0.000 1.073 303 L CA 1.961 56.721 54.840 -0.132 0.000 0.753 303 L CB -1.003 40.958 42.059 -0.164 0.000 0.890 303 L HN 0.463 nan 8.230 nan 0.000 0.432 304 I N -2.710 117.727 120.570 -0.221 0.000 2.546 304 I HA 0.122 4.294 4.170 0.004 0.000 0.255 304 I C 2.695 178.752 176.117 -0.100 0.000 1.163 304 I CA 1.123 62.310 61.300 -0.187 0.000 1.457 304 I CB -2.394 35.448 38.000 -0.264 0.000 1.092 304 I HN 0.494 nan 8.210 nan 0.000 0.434 305 A N 0.449 123.215 122.820 -0.089 0.000 1.969 305 A HA -0.162 4.161 4.320 0.004 0.000 0.218 305 A C 2.392 179.953 177.584 -0.039 0.000 1.169 305 A CA 1.582 53.586 52.037 -0.054 0.000 0.635 305 A CB -0.750 18.220 19.000 -0.050 0.000 0.810 305 A HN 0.712 nan 8.150 nan 0.000 0.445 306 E N -0.202 119.972 120.200 -0.043 0.000 2.208 306 E HA 0.015 4.367 4.350 0.004 0.000 0.193 306 E C 1.556 178.145 176.600 -0.019 0.000 0.988 306 E CA 0.633 57.016 56.400 -0.028 0.000 0.828 306 E CB -0.113 29.570 29.700 -0.029 0.000 0.763 306 E HN 0.524 nan 8.360 nan 0.000 0.478 307 A N 0.195 123.001 122.820 -0.023 0.000 2.302 307 A HA 0.240 4.562 4.320 0.004 0.000 0.219 307 A C 0.771 178.354 177.584 -0.001 0.000 1.243 307 A CA 0.660 52.693 52.037 -0.007 0.000 0.856 307 A CB -0.314 18.684 19.000 -0.004 0.000 0.893 307 A HN 0.175 nan 8.150 nan 0.000 0.491 308 K N 0.000 120.397 120.400 -0.005 0.000 2.780 308 K HA 0.000 4.322 4.320 0.004 0.000 0.191 308 K CA 0.000 56.289 56.287 0.004 0.000 0.838 308 K CB 0.000 32.502 32.500 0.003 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543