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 3owa_1_B DATA FIRST_RESID 8 DATA SEQUENCE AVKGGSFLVD EITIDQVFTP EDFSSEHKXI AKTTEDFIVN EVLPELEYLE DATA SEQUENCE QHEFDRSVRL LKEAGELGLL GADVPEEYGG IGLDKVSSAL IAEKFSRAGG DATA SEQUENCE FAITHGAHVG IGSLPIVLFG NEEQKKKYLP LLATGEKLAA YALTEPGSGS DATA SEQUENCE DALGAKTTAR LNAEGTHYVL NGEKQWITNS AFADVFIVYA KIDGEHFSAF DATA SEQUENCE IVEKDYAGVS TSPEEKKXGI KCSSTRTLIL EDALVPKENL LGEIGKGHII DATA SEQUENCE AFNILNIGRY KLGVGTVGSA KRAVEISAQY ANQRQQFKQP IARFPLIQEK DATA SEQUENCE LANXAAKTYA AESSVYRTVG LFESRXSTLS EEEVKDGKAV AASIAEYAIE DATA SEQUENCE CSLNKVFGSE VLDYTVDEGV QIHGGYGFXA EYEIERXYRD SRINRIFEGT DATA SEQUENCE NEINRLIVPG TFLRKAXKGE LPXXXXXXXX XXXXXXXXPE EVGDEPLALQ DATA SEQUENCE KYLVNNAKKI GLXVAGLAAQ KYGKALDKEQ EILVNIADIV SNLYAXESAV DATA SEQUENCE LRTEKAIKTT GLEKNKQKVL YTEVFCQEAF NEIEAHAKET LIAVENGDXL DATA SEQUENCE RXXLSSLRKL TRHTPLNVIP KKREIAAKIL EDERYTV 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.666 177.584 0.136 0.000 1.274 8 A CA 0.000 52.107 52.037 0.116 0.000 0.836 8 A CB 0.000 19.083 19.000 0.138 0.000 0.831 9 V N 3.728 123.740 119.914 0.164 0.000 2.617 9 V HA 0.048 4.152 4.120 -0.027 0.000 0.304 9 V C 0.849 177.095 176.094 0.253 0.000 1.040 9 V CA 0.528 62.940 62.300 0.186 0.000 1.149 9 V CB 0.553 32.488 31.823 0.187 0.000 0.914 9 V HN 0.791 nan 8.190 nan 0.000 0.487 10 K N 3.400 123.896 120.400 0.161 0.000 2.237 10 K HA 0.338 4.642 4.320 -0.027 0.000 0.270 10 K C 0.746 177.414 176.600 0.114 0.000 1.015 10 K CA -0.068 56.264 56.287 0.075 0.000 0.949 10 K CB 0.752 33.260 32.500 0.013 0.000 0.976 10 K HN 0.909 nan 8.250 nan 0.000 0.472 11 G N 0.182 108.913 108.800 -0.115 0.000 2.272 11 G HA2 0.261 4.204 3.960 -0.027 0.000 0.247 11 G HA3 0.261 4.204 3.960 -0.027 0.000 0.247 11 G C 0.949 175.816 174.900 -0.056 0.000 1.272 11 G CA 0.420 45.472 45.100 -0.080 0.000 0.921 11 G HN 0.800 nan 8.290 nan 0.000 0.495 12 G N 1.393 110.227 108.800 0.056 0.000 2.205 12 G HA2 -0.307 3.637 3.960 -0.027 0.000 0.261 12 G HA3 -0.307 3.637 3.960 -0.027 0.000 0.261 12 G C 1.780 176.615 174.900 -0.108 0.000 0.980 12 G CA 1.124 46.144 45.100 -0.134 0.000 0.632 12 G HN 1.914 nan 8.290 nan 0.000 0.533 13 S N 0.599 116.330 115.700 0.053 0.000 2.474 13 S HA 0.038 4.492 4.470 -0.027 0.000 0.235 13 S C 2.095 176.735 174.600 0.067 0.000 0.997 13 S CA 1.633 59.864 58.200 0.053 0.000 0.949 13 S CB -0.729 62.530 63.200 0.098 0.000 0.766 13 S HN 1.428 nan 8.310 nan 0.000 0.517 14 F N 1.286 121.334 119.950 0.163 0.000 2.250 14 F HA 0.079 4.590 4.527 -0.027 0.000 0.301 14 F C 1.772 177.651 175.800 0.132 0.000 1.077 14 F CA 0.547 58.645 58.000 0.162 0.000 1.348 14 F CB -0.749 38.392 39.000 0.235 0.000 1.040 14 F HN 0.261 nan 8.300 nan 0.000 0.509 15 L N 0.567 121.451 121.223 -0.565 0.000 2.109 15 L HA 0.016 4.340 4.340 -0.027 0.000 0.207 15 L C 1.808 178.582 176.870 -0.160 0.000 1.086 15 L CA 1.325 55.928 54.840 -0.394 0.000 0.760 15 L CB -0.402 41.261 42.059 -0.660 0.000 0.910 15 L HN 0.120 nan 8.230 nan 0.000 0.437 16 V N -1.480 118.370 119.914 -0.106 0.000 3.661 16 V HA 0.192 4.296 4.120 -0.027 0.000 0.271 16 V C -0.175 175.918 176.094 -0.002 0.000 1.315 16 V CA -0.016 62.253 62.300 -0.050 0.000 1.072 16 V CB -0.012 31.786 31.823 -0.043 0.000 0.830 16 V HN 0.253 nan 8.190 nan 0.000 0.443 17 D N 0.164 120.583 120.400 0.030 0.000 2.350 17 D HA 0.346 4.970 4.640 -0.027 0.000 0.238 17 D C -0.368 175.977 176.300 0.076 0.000 0.989 17 D CA -0.466 53.566 54.000 0.053 0.000 0.921 17 D CB 1.979 42.819 40.800 0.066 0.000 1.297 17 D HN 0.132 nan 8.370 nan 0.000 0.490 18 E N 1.371 121.610 120.200 0.064 0.000 2.003 18 E HA 0.149 4.483 4.350 -0.027 0.000 0.279 18 E C -0.214 176.433 176.600 0.079 0.000 1.132 18 E CA -0.563 55.877 56.400 0.067 0.000 0.888 18 E CB 0.194 29.923 29.700 0.048 0.000 1.056 18 E HN 0.190 nan 8.360 nan 0.000 0.399 19 I N 4.027 124.658 120.570 0.102 0.000 2.529 19 I HA 0.055 4.209 4.170 -0.027 0.000 0.284 19 I C 1.036 177.196 176.117 0.071 0.000 1.082 19 I CA -0.043 61.318 61.300 0.102 0.000 1.406 19 I CB 0.577 38.659 38.000 0.137 0.000 1.405 19 I HN 0.505 nan 8.210 nan 0.000 0.548 20 T N 2.907 117.498 114.554 0.061 0.000 2.952 20 T HA 0.517 4.851 4.350 -0.027 0.000 0.286 20 T C 1.588 176.310 174.700 0.037 0.000 1.024 20 T CA -0.813 61.314 62.100 0.045 0.000 1.029 20 T CB 1.508 70.401 68.868 0.041 0.000 1.094 20 T HN 0.523 nan 8.240 nan 0.000 0.515 21 I N -1.015 119.570 120.570 0.025 0.000 2.423 21 I HA -0.132 4.022 4.170 -0.027 0.000 0.254 21 I C 1.346 177.474 176.117 0.018 0.000 1.151 21 I CA 1.443 62.751 61.300 0.013 0.000 1.421 21 I CB -0.646 37.357 38.000 0.005 0.000 1.079 21 I HN 0.522 nan 8.210 nan 0.000 0.431 22 D N 1.239 121.656 120.400 0.029 0.000 2.264 22 D HA -0.143 4.481 4.640 -0.027 0.000 0.208 22 D C 1.659 177.991 176.300 0.053 0.000 0.966 22 D CA 1.120 55.143 54.000 0.038 0.000 0.864 22 D CB -0.120 40.702 40.800 0.037 0.000 0.933 22 D HN 0.671 nan 8.370 nan 0.000 0.499 23 Q N 0.600 120.433 119.800 0.056 0.000 2.246 23 Q HA 0.118 4.442 4.340 -0.027 0.000 0.202 23 Q C 0.166 176.209 176.000 0.072 0.000 0.883 23 Q CA -0.125 55.720 55.803 0.070 0.000 0.952 23 Q CB 1.221 30.005 28.738 0.077 0.000 1.078 23 Q HN 0.132 nan 8.270 nan 0.000 0.493 24 V N -2.594 117.357 119.914 0.061 0.000 2.680 24 V HA 0.596 4.700 4.120 -0.027 0.000 0.309 24 V C -0.993 175.161 176.094 0.099 0.000 1.052 24 V CA -1.244 61.091 62.300 0.059 0.000 0.908 24 V CB 1.470 33.292 31.823 -0.001 0.000 1.001 24 V HN 0.063 nan 8.190 nan 0.000 0.431 25 F N 4.234 124.162 119.950 -0.037 0.000 2.404 25 F HA 0.826 5.336 4.527 -0.027 0.000 0.339 25 F C 0.459 176.221 175.800 -0.063 0.000 1.105 25 F CA 0.535 58.517 58.000 -0.031 0.000 1.087 25 F CB 1.758 40.759 39.000 0.002 0.000 1.143 25 F HN 1.032 nan 8.300 nan 0.000 0.491 26 T N 2.649 116.743 114.554 -0.766 0.000 2.901 26 T HA 0.470 4.804 4.350 -0.027 0.000 0.293 26 T C -2.502 171.533 174.700 -1.108 0.000 1.084 26 T CA -2.131 59.579 62.100 -0.650 0.000 1.008 26 T CB 1.947 70.569 68.868 -0.410 0.000 1.170 26 T HN 0.272 nan 8.240 nan 0.000 0.509 27 P HA -0.016 nan 4.420 nan 0.000 0.219 27 P C 0.913 177.472 177.300 -1.236 0.000 1.146 27 P CA 0.927 62.947 63.100 -1.800 0.000 0.808 27 P CB 0.013 31.068 31.700 -1.075 0.000 0.779 28 E N -0.649 119.149 120.200 -0.670 0.000 2.409 28 E HA -0.124 4.210 4.350 -0.027 0.000 0.198 28 E C 1.102 177.484 176.600 -0.362 0.000 1.024 28 E CA 0.820 56.985 56.400 -0.392 0.000 0.861 28 E CB -0.824 28.735 29.700 -0.235 0.000 0.788 28 E HN 0.349 nan 8.360 nan 0.000 0.521 29 D N -0.426 119.631 120.400 -0.573 0.000 2.340 29 D HA -0.013 4.611 4.640 -0.027 0.000 0.220 29 D C -0.128 176.144 176.300 -0.047 0.000 1.039 29 D CA 0.038 53.807 54.000 -0.384 0.000 0.866 29 D CB -0.041 40.389 40.800 -0.616 0.000 0.913 29 D HN 0.215 nan 8.370 nan 0.000 0.523 30 F N 2.046 121.948 119.950 -0.079 0.000 2.572 30 F HA -0.046 4.465 4.527 -0.027 0.000 0.370 30 F C 1.804 177.742 175.800 0.230 0.000 1.103 30 F CA -0.638 57.492 58.000 0.217 0.000 1.286 30 F CB 0.577 39.635 39.000 0.097 0.000 1.105 30 F HN -0.161 nan 8.300 nan 0.000 0.583 31 S N 1.525 117.531 115.700 0.511 0.000 2.655 31 S HA 0.121 4.575 4.470 -0.027 0.000 0.265 31 S C 0.987 175.621 174.600 0.056 0.000 1.240 31 S CA -0.643 57.613 58.200 0.094 0.000 0.986 31 S CB 1.482 64.569 63.200 -0.188 0.000 0.985 31 S HN 0.608 nan 8.310 nan 0.000 0.562 32 S N 0.601 116.304 115.700 0.006 0.000 2.382 32 S HA -0.103 4.350 4.470 -0.027 0.000 0.228 32 S C 1.800 176.390 174.600 -0.016 0.000 1.027 32 S CA 1.423 59.630 58.200 0.011 0.000 0.991 32 S CB -0.602 62.600 63.200 0.004 0.000 0.823 32 S HN 0.791 nan 8.310 nan 0.000 0.469 33 E N 0.248 120.397 120.200 -0.086 0.000 2.077 33 E HA -0.178 4.156 4.350 -0.027 0.000 0.193 33 E C 1.843 178.417 176.600 -0.043 0.000 0.989 33 E CA 1.233 57.580 56.400 -0.088 0.000 0.800 33 E CB -0.230 29.384 29.700 -0.143 0.000 0.746 33 E HN 0.684 nan 8.360 nan 0.000 0.452 34 H N 0.814 119.879 119.070 -0.009 0.000 2.290 34 H HA -0.042 4.498 4.556 -0.027 0.000 0.298 34 H C 0.946 176.199 175.328 -0.125 0.000 1.087 34 H CA 0.691 56.682 56.048 -0.095 0.000 1.291 34 H CB 0.097 29.775 29.762 -0.141 0.000 1.369 34 H HN -0.068 nan 8.280 nan 0.000 0.492 38 A N 1.486 124.322 122.820 0.026 0.000 1.883 38 A HA -0.244 4.060 4.320 -0.027 0.000 0.217 38 A C 2.230 179.843 177.584 0.049 0.000 1.186 38 A CA 2.418 54.474 52.037 0.032 0.000 0.624 38 A CB -0.440 18.559 19.000 -0.001 0.000 0.822 38 A HN 0.320 nan 8.150 nan 0.000 0.444 39 K N -0.578 119.849 120.400 0.045 0.000 2.057 39 K HA -0.119 4.185 4.320 -0.027 0.000 0.206 39 K C 1.992 178.623 176.600 0.051 0.000 1.050 39 K CA 2.039 58.354 56.287 0.046 0.000 0.935 39 K CB -0.812 31.713 32.500 0.042 0.000 0.715 39 K HN 0.436 nan 8.250 nan 0.000 0.439 40 T N 0.928 115.514 114.554 0.054 0.000 2.684 40 T HA -0.117 4.216 4.350 -0.027 0.000 0.267 40 T C 1.808 176.564 174.700 0.092 0.000 1.036 40 T CA 2.218 64.357 62.100 0.065 0.000 1.148 40 T CB -0.413 68.486 68.868 0.052 0.000 0.863 40 T HN 0.395 nan 8.240 nan 0.000 0.436 41 T N 1.408 116.016 114.554 0.091 0.000 2.708 41 T HA -0.100 4.234 4.350 -0.027 0.000 0.266 41 T C 1.917 176.656 174.700 0.065 0.000 1.037 41 T CA 1.383 63.548 62.100 0.108 0.000 1.146 41 T CB -0.288 68.653 68.868 0.123 0.000 0.865 41 T HN 0.518 nan 8.240 nan 0.000 0.435 42 E N 0.704 120.928 120.200 0.040 0.000 2.085 42 E HA -0.212 4.121 4.350 -0.027 0.000 0.194 42 E C 1.732 178.333 176.600 0.001 0.000 0.994 42 E CA 1.321 57.726 56.400 0.007 0.000 0.801 42 E CB -0.040 29.676 29.700 0.026 0.000 0.743 42 E HN 0.328 nan 8.360 nan 0.000 0.453 43 D N -0.212 120.210 120.400 0.037 0.000 2.117 43 D HA -0.173 4.451 4.640 -0.027 0.000 0.197 43 D C 1.600 177.923 176.300 0.038 0.000 0.987 43 D CA 0.832 54.853 54.000 0.034 0.000 0.829 43 D CB -0.400 40.434 40.800 0.055 0.000 0.961 43 D HN 0.252 nan 8.370 nan 0.000 0.460 44 F N 1.190 121.103 119.950 -0.061 0.000 2.075 44 F HA -0.200 4.311 4.527 -0.027 0.000 0.297 44 F C 2.054 177.781 175.800 -0.122 0.000 1.113 44 F CA 1.074 59.030 58.000 -0.072 0.000 1.218 44 F CB 0.009 38.974 39.000 -0.058 0.000 0.984 44 F HN -0.176 nan 8.300 nan 0.000 0.472 45 I N 0.417 120.776 120.570 -0.352 0.000 2.091 45 I HA -0.270 3.884 4.170 -0.027 0.000 0.239 45 I C 2.508 178.424 176.117 -0.335 0.000 1.061 45 I CA 1.373 62.403 61.300 -0.449 0.000 1.317 45 I CB -1.681 36.135 38.000 -0.307 0.000 1.031 45 I HN 0.097 nan 8.210 nan 0.000 0.401 46 V N 1.612 121.407 119.914 -0.198 0.000 2.270 46 V HA -0.239 3.865 4.120 -0.027 0.000 0.245 46 V C 2.210 178.212 176.094 -0.153 0.000 1.043 46 V CA 1.890 64.107 62.300 -0.138 0.000 1.014 46 V CB -0.762 31.017 31.823 -0.073 0.000 0.645 46 V HN 0.426 nan 8.190 nan 0.000 0.447 47 N N -0.358 118.253 118.700 -0.149 0.000 2.300 47 N HA -0.076 4.648 4.740 -0.027 0.000 0.179 47 N C 1.737 177.142 175.510 -0.176 0.000 1.016 47 N CA 0.990 53.966 53.050 -0.122 0.000 0.876 47 N CB -0.043 38.407 38.487 -0.063 0.000 0.979 47 N HN 0.513 nan 8.380 nan 0.000 0.432 48 E N -0.111 119.895 120.200 -0.322 0.000 2.256 48 E HA 0.144 4.478 4.350 -0.027 0.000 0.198 48 E C 2.067 178.400 176.600 -0.444 0.000 0.908 48 E CA 0.234 56.408 56.400 -0.376 0.000 0.915 48 E CB -0.076 29.332 29.700 -0.487 0.000 0.890 48 E HN 0.027 nan 8.360 nan 0.000 0.484 49 V N 1.923 121.475 119.914 -0.604 0.000 2.426 49 V HA -0.078 4.026 4.120 -0.027 0.000 0.242 49 V C 2.526 178.425 176.094 -0.326 0.000 1.036 49 V CA 0.908 62.886 62.300 -0.537 0.000 1.044 49 V CB -0.477 30.972 31.823 -0.625 0.000 0.688 49 V HN 0.126 nan 8.190 nan 0.000 0.462 50 L N 0.261 121.330 121.223 -0.257 0.000 2.079 50 L HA -0.123 4.201 4.340 -0.027 0.000 0.210 50 L C -0.047 176.748 176.870 -0.125 0.000 1.081 50 L CA 1.603 56.345 54.840 -0.162 0.000 0.752 50 L CB -1.977 40.005 42.059 -0.128 0.000 0.896 50 L HN 0.390 nan 8.230 nan 0.000 0.433 51 P HA -0.133 nan 4.420 nan 0.000 0.225 51 P C 0.905 178.203 177.300 -0.004 0.000 1.148 51 P CA 1.174 64.237 63.100 -0.062 0.000 0.779 51 P CB 0.071 31.738 31.700 -0.055 0.000 0.780 52 E N -1.683 118.499 120.200 -0.030 0.000 2.498 52 E HA 0.076 4.410 4.350 -0.027 0.000 0.203 52 E C 1.399 178.016 176.600 0.028 0.000 1.013 52 E CA -0.216 56.242 56.400 0.095 0.000 0.927 52 E CB -0.228 29.476 29.700 0.006 0.000 1.012 52 E HN 0.111 nan 8.360 nan 0.000 0.482 53 L N 2.376 123.549 121.223 -0.083 0.000 2.083 53 L HA -0.201 4.123 4.340 -0.027 0.000 0.209 53 L C 2.259 179.070 176.870 -0.099 0.000 1.083 53 L CA 1.935 56.723 54.840 -0.086 0.000 0.752 53 L CB -0.251 41.758 42.059 -0.083 0.000 0.899 53 L HN 0.119 nan 8.230 nan 0.000 0.433 54 E N -1.899 118.169 120.200 -0.219 0.000 2.160 54 E HA -0.289 4.045 4.350 -0.027 0.000 0.195 54 E C 1.912 178.316 176.600 -0.327 0.000 0.991 54 E CA 1.818 58.026 56.400 -0.320 0.000 0.810 54 E CB -0.754 28.655 29.700 -0.485 0.000 0.742 54 E HN 0.577 nan 8.360 nan 0.000 0.466 55 Y N 1.122 121.391 120.300 -0.051 0.000 2.365 55 Y HA 0.077 4.612 4.550 -0.026 0.000 0.293 55 Y C 2.272 178.144 175.900 -0.047 0.000 1.119 55 Y CA 0.484 58.551 58.100 -0.054 0.000 1.203 55 Y CB -0.225 38.199 38.460 -0.059 0.000 1.026 55 Y HN -0.045 nan 8.280 nan 0.000 0.549 56 L N -0.200 121.088 121.223 0.109 0.000 2.046 56 L HA -0.181 4.143 4.340 -0.027 0.000 0.208 56 L C 2.215 179.164 176.870 0.132 0.000 1.077 56 L CA 1.319 56.227 54.840 0.112 0.000 0.747 56 L CB -0.509 41.620 42.059 0.116 0.000 0.896 56 L HN 0.211 nan 8.230 nan 0.000 0.432 57 E N 0.451 120.701 120.200 0.083 0.000 2.204 57 E HA -0.219 4.115 4.350 -0.027 0.000 0.195 57 E C 1.750 178.357 176.600 0.011 0.000 0.990 57 E CA 1.023 57.471 56.400 0.081 0.000 0.821 57 E CB -0.137 29.570 29.700 0.011 0.000 0.750 57 E HN 0.653 nan 8.360 nan 0.000 0.477 58 Q N -0.515 119.263 119.800 -0.035 0.000 2.280 58 Q HA 0.073 4.397 4.340 -0.027 0.000 0.202 58 Q C -0.493 175.436 176.000 -0.118 0.000 0.903 58 Q CA -0.057 55.673 55.803 -0.121 0.000 0.948 58 Q CB -0.004 28.701 28.738 -0.055 0.000 1.058 58 Q HN 0.461 nan 8.270 nan 0.000 0.493 59 H N -0.831 118.068 119.070 -0.286 0.000 2.969 59 H HA -0.124 4.416 4.556 -0.027 0.000 0.269 59 H C -0.777 174.058 175.328 -0.822 0.000 1.230 59 H CA -0.136 55.419 56.048 -0.822 0.000 1.123 59 H CB -1.211 28.220 29.762 -0.552 0.000 1.289 59 H HN 0.420 nan 8.280 nan 0.000 0.364 60 E N 1.008 121.045 120.200 -0.272 0.000 1.842 60 E HA -0.006 4.328 4.350 -0.027 0.000 0.278 60 E C 0.215 176.779 176.600 -0.061 0.000 1.171 60 E CA -0.299 56.018 56.400 -0.137 0.000 1.127 60 E CB -0.024 29.666 29.700 -0.017 0.000 1.100 60 E HN 0.338 nan 8.360 nan 0.000 0.456 61 F N 1.003 121.047 119.950 0.158 0.000 2.365 61 F HA -0.109 4.402 4.527 -0.027 0.000 0.300 61 F C 1.658 177.485 175.800 0.046 0.000 1.090 61 F CA 0.520 58.616 58.000 0.161 0.000 1.408 61 F CB -0.242 38.951 39.000 0.322 0.000 1.060 61 F HN 0.249 nan 8.300 nan 0.000 0.534 62 D N 0.336 120.849 120.400 0.188 0.000 2.149 62 D HA -0.191 4.433 4.640 -0.027 0.000 0.194 62 D C 2.311 178.634 176.300 0.037 0.000 1.001 62 D CA 1.353 55.405 54.000 0.087 0.000 0.849 62 D CB -0.328 40.505 40.800 0.055 0.000 0.939 62 D HN 0.251 nan 8.370 nan 0.000 0.449 63 R N 0.391 120.911 120.500 0.032 0.000 2.081 63 R HA -0.022 4.302 4.340 -0.027 0.000 0.235 63 R C 2.504 178.806 176.300 0.004 0.000 1.131 63 R CA 1.222 57.322 56.100 -0.000 0.000 0.960 63 R CB -0.316 29.975 30.300 -0.015 0.000 0.856 63 R HN 0.038 nan 8.270 nan 0.000 0.436 64 S N 0.514 116.252 115.700 0.063 0.000 2.365 64 S HA -0.148 4.306 4.470 -0.027 0.000 0.225 64 S C 2.149 176.734 174.600 -0.025 0.000 1.039 64 S CA 1.548 59.815 58.200 0.111 0.000 1.033 64 S CB -0.298 63.004 63.200 0.170 0.000 0.887 64 S HN 0.080 nan 8.310 nan 0.000 0.447 65 V N 1.891 121.676 119.914 -0.215 0.000 2.295 65 V HA -0.191 3.913 4.120 -0.027 0.000 0.246 65 V C 2.532 178.588 176.094 -0.063 0.000 1.049 65 V CA 2.040 64.187 62.300 -0.254 0.000 1.024 65 V CB -0.644 31.060 31.823 -0.199 0.000 0.648 65 V HN 0.406 nan 8.190 nan 0.000 0.447 66 R N -0.220 120.272 120.500 -0.014 0.000 2.081 66 R HA -0.143 4.181 4.340 -0.027 0.000 0.235 66 R C 2.293 178.644 176.300 0.085 0.000 1.131 66 R CA 1.665 57.779 56.100 0.023 0.000 0.960 66 R CB -0.299 30.009 30.300 0.014 0.000 0.856 66 R HN 0.451 nan 8.270 nan 0.000 0.436 67 L N 0.594 121.889 121.223 0.119 0.000 2.046 67 L HA -0.187 4.137 4.340 -0.027 0.000 0.208 67 L C 2.479 179.622 176.870 0.455 0.000 1.077 67 L CA 1.072 56.073 54.840 0.268 0.000 0.747 67 L CB -0.357 41.743 42.059 0.068 0.000 0.896 67 L HN 0.280 nan 8.230 nan 0.000 0.432 68 L N -0.327 121.118 121.223 0.372 0.000 2.012 68 L HA -0.255 4.069 4.340 -0.027 0.000 0.210 68 L C 2.594 179.506 176.870 0.070 0.000 1.073 68 L CA 1.511 56.486 54.840 0.224 0.000 0.748 68 L CB -0.386 41.676 42.059 0.005 0.000 0.891 68 L HN 0.196 nan 8.230 nan 0.000 0.431 69 K N -0.397 120.024 120.400 0.034 0.000 2.147 69 K HA -0.221 4.083 4.320 -0.027 0.000 0.205 69 K C 2.030 178.639 176.600 0.016 0.000 1.049 69 K CA 1.258 57.547 56.287 0.002 0.000 0.936 69 K CB -0.034 32.465 32.500 -0.001 0.000 0.722 69 K HN 0.294 nan 8.250 nan 0.000 0.446 70 E N 0.558 120.797 120.200 0.066 0.000 2.072 70 E HA -0.149 4.184 4.350 -0.027 0.000 0.190 70 E C 1.921 178.442 176.600 -0.132 0.000 0.982 70 E CA 0.858 57.289 56.400 0.053 0.000 0.803 70 E CB -0.008 29.815 29.700 0.204 0.000 0.755 70 E HN 0.300 nan 8.360 nan 0.000 0.453 71 A N 0.981 123.656 122.820 -0.242 0.000 1.908 71 A HA -0.143 4.161 4.320 -0.027 0.000 0.218 71 A C 2.437 179.909 177.584 -0.186 0.000 1.181 71 A CA 1.848 53.593 52.037 -0.486 0.000 0.627 71 A CB -1.391 17.526 19.000 -0.139 0.000 0.818 71 A HN 0.465 nan 8.150 nan 0.000 0.445 72 G N -0.506 108.248 108.800 -0.077 0.000 2.442 72 G HA2 -0.244 3.700 3.960 -0.027 0.000 0.219 72 G HA3 -0.244 3.700 3.960 -0.027 0.000 0.219 72 G C 1.377 176.254 174.900 -0.038 0.000 1.141 72 G CA 1.017 46.093 45.100 -0.040 0.000 0.763 72 G HN 0.686 nan 8.290 nan 0.000 0.554 73 E N -0.158 120.014 120.200 -0.047 0.000 2.268 73 E HA 0.049 4.383 4.350 -0.027 0.000 0.195 73 E C 2.073 178.649 176.600 -0.041 0.000 0.995 73 E CA 0.178 56.559 56.400 -0.032 0.000 0.836 73 E CB -0.066 29.623 29.700 -0.018 0.000 0.763 73 E HN 0.433 nan 8.360 nan 0.000 0.491 74 L N -0.591 120.583 121.223 -0.082 0.000 2.592 74 L HA 0.207 4.531 4.340 -0.027 0.000 0.227 74 L C 1.350 178.195 176.870 -0.041 0.000 1.127 74 L CA 0.251 55.047 54.840 -0.072 0.000 0.884 74 L CB 0.106 42.084 42.059 -0.136 0.000 1.065 74 L HN 0.214 nan 8.230 nan 0.000 0.457 75 G N 0.436 109.219 108.800 -0.029 0.000 2.148 75 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.254 75 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.254 75 G C 0.758 175.670 174.900 0.020 0.000 0.981 75 G CA 0.339 45.438 45.100 -0.001 0.000 0.670 75 G HN 0.349 nan 8.290 nan 0.000 0.528 76 L N -0.465 120.768 121.223 0.016 0.000 2.552 76 L HA 0.247 4.571 4.340 -0.027 0.000 0.227 76 L C 2.390 179.350 176.870 0.149 0.000 1.146 76 L CA 0.515 55.411 54.840 0.093 0.000 0.858 76 L CB -0.148 41.977 42.059 0.110 0.000 0.969 76 L HN 0.319 nan 8.230 nan 0.000 0.451 77 L N -0.936 120.336 121.223 0.080 0.000 2.640 77 L HA 0.224 4.548 4.340 -0.027 0.000 0.230 77 L C 1.562 178.462 176.870 0.050 0.000 1.123 77 L CA 0.293 55.174 54.840 0.070 0.000 0.900 77 L CB 0.082 42.182 42.059 0.068 0.000 1.146 77 L HN 0.221 nan 8.230 nan 0.000 0.484 78 G N -1.148 107.675 108.800 0.038 0.000 3.839 78 G HA2 0.290 4.234 3.960 -0.027 0.000 0.286 78 G HA3 0.290 4.234 3.960 -0.027 0.000 0.286 78 G C 1.287 176.199 174.900 0.020 0.000 1.005 78 G CA 0.584 45.700 45.100 0.027 0.000 0.824 78 G HN 0.201 nan 8.290 nan 0.000 0.489 79 A N 0.928 123.762 122.820 0.023 0.000 1.902 79 A HA -0.044 4.260 4.320 -0.027 0.000 0.217 79 A C 1.739 179.329 177.584 0.010 0.000 1.181 79 A CA 1.651 53.702 52.037 0.024 0.000 0.623 79 A CB -0.115 18.910 19.000 0.041 0.000 0.818 79 A HN 0.233 nan 8.150 nan 0.000 0.443 80 D N -0.621 119.778 120.400 -0.002 0.000 2.328 80 D HA 0.163 4.787 4.640 -0.027 0.000 0.226 80 D C -0.245 176.054 176.300 -0.002 0.000 1.066 80 D CA 0.260 54.256 54.000 -0.006 0.000 0.861 80 D CB 0.377 41.170 40.800 -0.011 0.000 0.912 80 D HN 0.163 nan 8.370 nan 0.000 0.521 81 V N 2.384 122.304 119.914 0.010 0.000 2.394 81 V HA 0.218 4.322 4.120 -0.027 0.000 0.282 81 V C -2.135 174.000 176.094 0.069 0.000 1.031 81 V CA -1.891 60.433 62.300 0.040 0.000 0.881 81 V CB 1.777 33.624 31.823 0.040 0.000 0.982 81 V HN -0.174 nan 8.190 nan 0.000 0.451 82 P HA 0.052 nan 4.420 nan 0.000 0.265 82 P C 0.813 178.141 177.300 0.047 0.000 1.187 82 P CA 0.228 63.387 63.100 0.098 0.000 0.766 82 P CB 0.682 32.495 31.700 0.188 0.000 0.820 83 E N 1.314 121.506 120.200 -0.013 0.000 2.171 83 E HA -0.261 4.073 4.350 -0.027 0.000 0.197 83 E C 1.185 177.727 176.600 -0.098 0.000 0.997 83 E CA 1.407 57.784 56.400 -0.038 0.000 0.810 83 E CB -0.039 29.635 29.700 -0.042 0.000 0.738 83 E HN 0.513 nan 8.360 nan 0.000 0.467 84 E N -0.845 119.228 120.200 -0.212 0.000 2.265 84 E HA -0.158 4.176 4.350 -0.027 0.000 0.196 84 E C 0.303 176.580 176.600 -0.538 0.000 0.996 84 E CA 0.876 57.017 56.400 -0.431 0.000 0.832 84 E CB 0.067 29.376 29.700 -0.651 0.000 0.756 84 E HN 0.409 nan 8.360 nan 0.000 0.491 85 Y N -1.313 118.982 120.300 -0.008 0.000 2.696 85 Y HA 0.411 4.945 4.550 -0.027 0.000 0.260 85 Y C 1.231 177.129 175.900 -0.003 0.000 1.165 85 Y CA -0.137 57.960 58.100 -0.005 0.000 1.189 85 Y CB 0.897 39.356 38.460 -0.003 0.000 1.180 85 Y HN 0.033 nan 8.280 nan 0.000 0.538 86 G N -0.300 108.543 108.800 0.073 0.000 2.141 86 G HA2 -0.200 3.744 3.960 -0.027 0.000 0.242 86 G HA3 -0.200 3.744 3.960 -0.027 0.000 0.242 86 G C 0.635 175.565 174.900 0.049 0.000 0.982 86 G CA -0.054 45.076 45.100 0.050 0.000 0.662 86 G HN 0.772 nan 8.290 nan 0.000 0.527 87 G N -0.507 108.327 108.800 0.056 0.000 2.583 87 G HA2 0.712 4.656 3.960 -0.027 0.000 0.280 87 G HA3 0.712 4.656 3.960 -0.027 0.000 0.280 87 G C 1.173 176.087 174.900 0.023 0.000 1.376 87 G CA -0.257 44.868 45.100 0.042 0.000 1.043 87 G HN 1.038 nan 8.290 nan 0.000 0.538 88 I N -3.271 117.310 120.570 0.019 0.000 4.057 88 I HA 0.413 4.566 4.170 -0.027 0.000 0.334 88 I C 1.250 177.370 176.117 0.006 0.000 1.308 88 I CA 0.384 61.690 61.300 0.010 0.000 1.125 88 I CB 0.328 38.335 38.000 0.011 0.000 1.034 88 I HN 0.785 nan 8.210 nan 0.000 0.401 89 G N 3.476 112.282 108.800 0.010 0.000 2.371 89 G HA2 -0.236 3.707 3.960 -0.027 0.000 0.299 89 G HA3 -0.236 3.707 3.960 -0.027 0.000 0.299 89 G C -0.079 174.818 174.900 -0.005 0.000 1.014 89 G CA 0.440 45.541 45.100 0.002 0.000 1.097 89 G HN 0.474 nan 8.290 nan 0.000 0.512 90 L N -0.148 121.075 121.223 0.000 0.000 2.479 90 L HA 0.489 4.813 4.340 -0.027 0.000 0.249 90 L C 1.106 177.967 176.870 -0.015 0.000 1.178 90 L CA -0.797 54.046 54.840 0.004 0.000 0.811 90 L CB 0.312 42.387 42.059 0.025 0.000 1.187 90 L HN 0.473 nan 8.230 nan 0.000 0.480 91 D N -0.189 120.208 120.400 -0.004 0.000 2.398 91 D HA 0.042 4.666 4.640 -0.027 0.000 0.247 91 D C 0.457 176.707 176.300 -0.083 0.000 1.227 91 D CA -0.427 53.542 54.000 -0.052 0.000 0.980 91 D CB 0.648 41.442 40.800 -0.010 0.000 1.106 91 D HN 0.226 nan 8.370 nan 0.000 0.493 92 K N 0.353 120.634 120.400 -0.198 0.000 2.148 92 K HA -0.022 4.282 4.320 -0.027 0.000 0.204 92 K C 1.972 178.521 176.600 -0.085 0.000 1.050 92 K CA 0.521 56.693 56.287 -0.192 0.000 0.942 92 K CB -0.660 31.570 32.500 -0.450 0.000 0.724 92 K HN 0.346 nan 8.250 nan 0.000 0.446 93 V N 1.497 121.321 119.914 -0.151 0.000 2.295 93 V HA -0.229 3.875 4.120 -0.027 0.000 0.246 93 V C 2.286 178.302 176.094 -0.129 0.000 1.049 93 V CA 1.888 64.082 62.300 -0.177 0.000 1.024 93 V CB -0.641 30.859 31.823 -0.539 0.000 0.648 93 V HN 0.233 nan 8.190 nan 0.000 0.447 94 S N 1.124 116.796 115.700 -0.047 0.000 2.365 94 S HA -0.237 4.217 4.470 -0.027 0.000 0.225 94 S C 2.211 176.841 174.600 0.050 0.000 1.039 94 S CA 1.974 60.200 58.200 0.044 0.000 1.033 94 S CB -0.505 62.757 63.200 0.103 0.000 0.887 94 S HN 0.830 nan 8.310 nan 0.000 0.447 95 S N 2.004 117.736 115.700 0.053 0.000 2.428 95 S HA 0.133 4.586 4.470 -0.027 0.000 0.230 95 S C 1.967 176.633 174.600 0.110 0.000 1.014 95 S CA 0.736 58.983 58.200 0.078 0.000 0.957 95 S CB -0.465 62.772 63.200 0.061 0.000 0.784 95 S HN 0.507 nan 8.310 nan 0.000 0.499 96 A N 2.159 125.059 122.820 0.134 0.000 1.898 96 A HA 0.175 4.479 4.320 -0.027 0.000 0.216 96 A C 2.275 179.974 177.584 0.191 0.000 1.181 96 A CA 1.262 53.404 52.037 0.175 0.000 0.620 96 A CB -0.847 18.271 19.000 0.197 0.000 0.819 96 A HN 0.521 nan 8.150 nan 0.000 0.442 97 L N -0.578 120.741 121.223 0.160 0.000 2.083 97 L HA -0.184 4.139 4.340 -0.027 0.000 0.209 97 L C 2.459 179.411 176.870 0.136 0.000 1.083 97 L CA 1.171 56.083 54.840 0.119 0.000 0.752 97 L CB -0.496 41.525 42.059 -0.063 0.000 0.899 97 L HN 0.385 nan 8.230 nan 0.000 0.433 98 I N -0.146 120.506 120.570 0.138 0.000 2.163 98 I HA -0.337 3.816 4.170 -0.027 0.000 0.243 98 I C 2.797 179.060 176.117 0.244 0.000 1.085 98 I CA 1.370 62.787 61.300 0.195 0.000 1.347 98 I CB -0.497 37.608 38.000 0.177 0.000 1.044 98 I HN 0.217 nan 8.210 nan 0.000 0.408 99 A N 0.014 122.941 122.820 0.179 0.000 1.940 99 A HA -0.290 4.014 4.320 -0.027 0.000 0.219 99 A C 2.326 180.027 177.584 0.195 0.000 1.176 99 A CA 2.079 54.214 52.037 0.165 0.000 0.631 99 A CB -0.689 18.369 19.000 0.097 0.000 0.814 99 A HN 0.534 nan 8.150 nan 0.000 0.446 100 E N -0.500 119.814 120.200 0.191 0.000 2.077 100 E HA -0.208 4.125 4.350 -0.027 0.000 0.193 100 E C 1.664 178.369 176.600 0.175 0.000 0.989 100 E CA 1.196 57.710 56.400 0.190 0.000 0.800 100 E CB 0.000 29.850 29.700 0.250 0.000 0.746 100 E HN 0.319 nan 8.360 nan 0.000 0.452 101 K N -0.024 120.480 120.400 0.174 0.000 2.155 101 K HA -0.077 4.227 4.320 -0.027 0.000 0.203 101 K C 1.835 178.492 176.600 0.094 0.000 1.052 101 K CA 0.666 57.025 56.287 0.119 0.000 0.948 101 K CB -0.473 32.082 32.500 0.091 0.000 0.728 101 K HN 0.196 nan 8.250 nan 0.000 0.448 102 F N 2.187 122.161 119.950 0.039 0.000 2.269 102 F HA -0.209 4.301 4.527 -0.027 0.000 0.301 102 F C 2.461 178.309 175.800 0.080 0.000 1.082 102 F CA 1.447 59.468 58.000 0.035 0.000 1.360 102 F CB -0.271 38.676 39.000 -0.088 0.000 1.041 102 F HN 0.071 nan 8.300 nan 0.000 0.512 103 S N 0.114 115.949 115.700 0.225 0.000 2.419 103 S HA -0.281 4.173 4.470 -0.027 0.000 0.235 103 S C 2.031 176.705 174.600 0.124 0.000 1.019 103 S CA 1.100 59.401 58.200 0.169 0.000 0.982 103 S CB -0.589 62.691 63.200 0.134 0.000 0.789 103 S HN 0.388 nan 8.310 nan 0.000 0.490 104 R N 2.077 122.630 120.500 0.087 0.000 2.200 104 R HA 0.120 4.444 4.340 -0.027 0.000 0.234 104 R C 1.563 177.892 176.300 0.049 0.000 1.127 104 R CA 1.241 57.371 56.100 0.050 0.000 0.989 104 R CB -0.743 29.565 30.300 0.013 0.000 0.869 104 R HN 0.505 nan 8.270 nan 0.000 0.459 105 A N -0.568 122.305 122.820 0.088 0.000 2.507 105 A HA 0.491 4.795 4.320 -0.027 0.000 0.270 105 A C 1.003 178.704 177.584 0.195 0.000 1.318 105 A CA 0.166 52.274 52.037 0.118 0.000 0.924 105 A CB -0.644 18.459 19.000 0.173 0.000 1.061 105 A HN 0.560 nan 8.150 nan 0.000 0.516 106 G N 0.082 108.978 108.800 0.160 0.000 2.583 106 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.292 106 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.292 106 G C 1.360 176.389 174.900 0.215 0.000 1.203 106 G CA 0.261 45.455 45.100 0.157 0.000 0.987 106 G HN 1.342 nan 8.290 nan 0.000 0.554 107 G N -0.775 108.159 108.800 0.223 0.000 2.470 107 G HA2 0.078 4.022 3.960 -0.027 0.000 0.220 107 G HA3 0.078 4.022 3.960 -0.027 0.000 0.220 107 G C 1.594 176.691 174.900 0.328 0.000 1.121 107 G CA 1.560 46.813 45.100 0.255 0.000 0.766 107 G HN 0.773 nan 8.290 nan 0.000 0.553 108 F N 2.119 122.199 119.950 0.217 0.000 2.451 108 F HA 0.199 4.710 4.527 -0.027 0.000 0.299 108 F C 2.543 178.554 175.800 0.352 0.000 1.101 108 F CA 0.633 58.797 58.000 0.272 0.000 1.436 108 F CB 0.076 39.221 39.000 0.242 0.000 1.074 108 F HN 0.202 nan 8.300 nan 0.000 0.553 109 A N 0.038 123.061 122.820 0.337 0.000 2.014 109 A HA -0.069 4.235 4.320 -0.027 0.000 0.218 109 A C 2.086 179.740 177.584 0.117 0.000 1.163 109 A CA 1.310 53.516 52.037 0.281 0.000 0.652 109 A CB -0.695 18.479 19.000 0.290 0.000 0.808 109 A HN 0.305 nan 8.150 nan 0.000 0.449 110 I N 0.044 120.685 120.570 0.119 0.000 2.286 110 I HA -0.122 4.032 4.170 -0.027 0.000 0.245 110 I C 2.442 178.554 176.117 -0.008 0.000 1.104 110 I CA 1.688 63.023 61.300 0.058 0.000 1.397 110 I CB -1.994 36.085 38.000 0.132 0.000 1.072 110 I HN 0.205 nan 8.210 nan 0.000 0.417 111 T N 0.246 114.808 114.554 0.014 0.000 2.652 111 T HA -0.253 4.081 4.350 -0.027 0.000 0.267 111 T C 1.958 176.576 174.700 -0.137 0.000 1.039 111 T CA 1.863 63.951 62.100 -0.019 0.000 1.153 111 T CB -0.542 68.332 68.868 0.010 0.000 0.863 111 T HN 0.407 nan 8.240 nan 0.000 0.428 112 H N 0.924 119.753 119.070 -0.401 0.000 2.326 112 H HA -0.036 4.504 4.556 -0.027 0.000 0.301 112 H C 2.516 177.647 175.328 -0.330 0.000 1.081 112 H CA 1.749 57.501 56.048 -0.494 0.000 1.334 112 H CB -0.732 28.455 29.762 -0.959 0.000 1.385 112 H HN 0.419 nan 8.280 nan 0.000 0.504 113 G N 0.269 108.934 108.800 -0.225 0.000 2.440 113 G HA2 -0.252 3.692 3.960 -0.027 0.000 0.218 113 G HA3 -0.252 3.692 3.960 -0.027 0.000 0.218 113 G C 1.958 176.704 174.900 -0.256 0.000 1.154 113 G CA 1.223 46.187 45.100 -0.227 0.000 0.767 113 G HN 0.587 nan 8.290 nan 0.000 0.552 114 A N 0.199 122.899 122.820 -0.201 0.000 1.930 114 A HA -0.035 4.269 4.320 -0.027 0.000 0.217 114 A C 2.049 179.530 177.584 -0.171 0.000 1.175 114 A CA 2.023 53.951 52.037 -0.181 0.000 0.627 114 A CB -0.653 18.271 19.000 -0.127 0.000 0.815 114 A HN 0.560 nan 8.150 nan 0.000 0.443 115 H N 0.335 119.252 119.070 -0.256 0.000 2.299 115 H HA -0.087 4.453 4.556 -0.027 0.000 0.302 115 H C 1.902 177.062 175.328 -0.280 0.000 1.078 115 H CA 2.671 58.571 56.048 -0.248 0.000 1.323 115 H CB -0.183 29.433 29.762 -0.244 0.000 1.381 115 H HN 0.292 nan 8.280 nan 0.000 0.498 116 V N -1.499 118.144 119.914 -0.452 0.000 3.041 116 V HA 0.238 4.342 4.120 -0.027 0.000 0.260 116 V C 1.578 177.477 176.094 -0.325 0.000 1.105 116 V CA 1.283 63.324 62.300 -0.432 0.000 1.125 116 V CB -0.404 31.162 31.823 -0.428 0.000 0.730 116 V HN 0.520 nan 8.190 nan 0.000 0.479 117 G N 1.421 110.036 108.800 -0.309 0.000 2.754 117 G HA2 0.186 4.130 3.960 -0.027 0.000 0.210 117 G HA3 0.186 4.130 3.960 -0.027 0.000 0.210 117 G C 1.218 175.956 174.900 -0.270 0.000 2.092 117 G CA 0.284 45.228 45.100 -0.259 0.000 0.766 117 G HN 0.552 nan 8.290 nan 0.000 0.745 118 I N -0.232 120.140 120.570 -0.331 0.000 2.335 118 I HA 0.046 4.200 4.170 -0.027 0.000 0.251 118 I C 2.364 178.328 176.117 -0.256 0.000 1.129 118 I CA 1.804 62.815 61.300 -0.481 0.000 1.402 118 I CB -0.576 36.980 38.000 -0.741 0.000 1.069 118 I HN 0.263 nan 8.210 nan 0.000 0.424 119 G N 0.671 109.365 108.800 -0.177 0.000 2.394 119 G HA2 -0.133 3.811 3.960 -0.027 0.000 0.214 119 G HA3 -0.133 3.811 3.960 -0.027 0.000 0.214 119 G C 1.628 176.422 174.900 -0.176 0.000 1.176 119 G CA 0.879 45.907 45.100 -0.120 0.000 0.786 119 G HN 0.474 nan 8.290 nan 0.000 0.533 120 S N 0.072 115.606 115.700 -0.276 0.000 2.456 120 S HA 0.190 4.644 4.470 -0.027 0.000 0.224 120 S C 2.223 176.731 174.600 -0.152 0.000 1.035 120 S CA -0.113 57.934 58.200 -0.255 0.000 0.940 120 S CB -0.017 62.963 63.200 -0.367 0.000 0.799 120 S HN 0.230 nan 8.310 nan 0.000 0.508 121 L N 1.575 122.719 121.223 -0.131 0.000 2.131 121 L HA -0.046 4.278 4.340 -0.027 0.000 0.210 121 L C -1.062 175.814 176.870 0.010 0.000 1.092 121 L CA 1.082 55.881 54.840 -0.070 0.000 0.759 121 L CB -1.637 40.384 42.059 -0.063 0.000 0.903 121 L HN 0.189 nan 8.230 nan 0.000 0.435 122 P HA -0.172 nan 4.420 nan 0.000 0.218 122 P C 1.680 179.044 177.300 0.106 0.000 1.148 122 P CA 1.522 64.728 63.100 0.176 0.000 0.822 122 P CB 0.100 31.880 31.700 0.134 0.000 0.784 123 I N -1.805 118.755 120.570 -0.017 0.000 2.400 123 I HA -0.133 4.021 4.170 -0.027 0.000 0.248 123 I C 2.142 178.196 176.117 -0.105 0.000 1.109 123 I CA 0.786 62.049 61.300 -0.063 0.000 1.425 123 I CB -0.718 37.225 38.000 -0.094 0.000 1.094 123 I HN -0.229 nan 8.210 nan 0.000 0.425 124 V N 1.426 121.270 119.914 -0.117 0.000 2.324 124 V HA -0.288 3.816 4.120 -0.027 0.000 0.250 124 V C 2.260 178.245 176.094 -0.182 0.000 1.060 124 V CA 1.911 64.122 62.300 -0.149 0.000 1.042 124 V CB -0.541 31.222 31.823 -0.101 0.000 0.650 124 V HN 0.392 nan 8.190 nan 0.000 0.450 125 L N -2.597 118.498 121.223 -0.213 0.000 2.298 125 L HA 0.172 4.495 4.340 -0.027 0.000 0.209 125 L C 1.622 178.039 176.870 -0.755 0.000 1.084 125 L CA 0.926 55.463 54.840 -0.506 0.000 0.816 125 L CB 0.008 41.670 42.059 -0.660 0.000 0.967 125 L HN 0.289 nan 8.230 nan 0.000 0.460 126 F N -0.712 119.199 119.950 -0.065 0.000 2.856 126 F HA 0.339 4.850 4.527 -0.027 0.000 0.338 126 F C 1.361 177.106 175.800 -0.091 0.000 1.100 126 F CA -0.746 57.211 58.000 -0.072 0.000 1.150 126 F CB -0.022 38.932 39.000 -0.076 0.000 1.101 126 F HN -0.154 nan 8.300 nan 0.000 0.548 127 G N 1.179 109.986 108.800 0.011 0.000 2.483 127 G HA2 0.262 4.206 3.960 -0.027 0.000 0.248 127 G HA3 0.262 4.206 3.960 -0.027 0.000 0.248 127 G C 0.025 174.902 174.900 -0.039 0.000 1.248 127 G CA -0.415 44.667 45.100 -0.031 0.000 0.838 127 G HN 0.290 nan 8.290 nan 0.000 0.566 128 N N -0.022 118.667 118.700 -0.019 0.000 2.347 128 N HA 0.095 4.819 4.740 -0.027 0.000 0.253 128 N C 1.072 176.570 175.510 -0.020 0.000 1.274 128 N CA -0.443 52.600 53.050 -0.011 0.000 0.941 128 N CB 0.706 39.195 38.487 0.004 0.000 1.200 128 N HN 0.455 nan 8.380 nan 0.000 0.514 129 E N -0.464 119.743 120.200 0.011 0.000 2.118 129 E HA -0.217 4.117 4.350 -0.027 0.000 0.195 129 E C 1.066 177.692 176.600 0.044 0.000 0.992 129 E CA 1.575 58.003 56.400 0.046 0.000 0.804 129 E CB -0.101 29.645 29.700 0.077 0.000 0.741 129 E HN 0.700 nan 8.360 nan 0.000 0.458 130 E N -0.265 119.955 120.200 0.033 0.000 2.072 130 E HA -0.168 4.165 4.350 -0.027 0.000 0.190 130 E C 2.240 178.862 176.600 0.036 0.000 0.982 130 E CA 0.910 57.330 56.400 0.033 0.000 0.803 130 E CB -0.094 29.624 29.700 0.029 0.000 0.755 130 E HN 0.403 nan 8.360 nan 0.000 0.453 131 Q N 0.940 120.774 119.800 0.056 0.000 2.050 131 Q HA -0.169 4.155 4.340 -0.027 0.000 0.202 131 Q C 2.095 178.154 176.000 0.098 0.000 0.980 131 Q CA 1.402 57.287 55.803 0.136 0.000 0.840 131 Q CB -0.031 28.768 28.738 0.103 0.000 0.898 131 Q HN 0.126 nan 8.270 nan 0.000 0.424 132 K N 0.385 120.747 120.400 -0.064 0.000 2.026 132 K HA -0.117 4.187 4.320 -0.027 0.000 0.208 132 K C 2.082 178.621 176.600 -0.103 0.000 1.048 132 K CA 0.841 56.976 56.287 -0.252 0.000 0.929 132 K CB -0.017 32.019 32.500 -0.772 0.000 0.713 132 K HN -0.037 nan 8.250 nan 0.000 0.439 133 K N 1.322 121.740 120.400 0.031 0.000 2.147 133 K HA -0.146 4.158 4.320 -0.027 0.000 0.205 133 K C 1.980 178.592 176.600 0.021 0.000 1.049 133 K CA 1.254 57.617 56.287 0.126 0.000 0.936 133 K CB -0.025 32.549 32.500 0.123 0.000 0.722 133 K HN 0.120 nan 8.250 nan 0.000 0.446 134 K N -0.726 119.638 120.400 -0.060 0.000 2.044 134 K HA -0.077 4.227 4.320 -0.027 0.000 0.204 134 K C 1.838 178.251 176.600 -0.312 0.000 1.049 134 K CA 1.110 57.257 56.287 -0.233 0.000 0.945 134 K CB 0.035 32.304 32.500 -0.386 0.000 0.724 134 K HN 0.033 nan 8.250 nan 0.000 0.440 135 Y N 0.333 120.626 120.300 -0.012 0.000 2.343 135 Y HA 0.075 4.609 4.550 -0.027 0.000 0.294 135 Y C 1.923 177.811 175.900 -0.020 0.000 1.122 135 Y CA 0.323 58.411 58.100 -0.021 0.000 1.173 135 Y CB 0.063 38.500 38.460 -0.039 0.000 1.077 135 Y HN -0.094 nan 8.280 nan 0.000 0.542 136 L N 0.237 121.523 121.223 0.105 0.000 2.042 136 L HA -0.176 4.148 4.340 -0.027 0.000 0.210 136 L C -0.667 176.252 176.870 0.081 0.000 1.076 136 L CA 1.327 56.204 54.840 0.061 0.000 0.749 136 L CB -1.810 40.251 42.059 0.005 0.000 0.893 136 L HN 0.172 nan 8.230 nan 0.000 0.432 137 P HA -0.165 nan 4.420 nan 0.000 0.218 137 P C 1.813 179.146 177.300 0.055 0.000 1.148 137 P CA 1.401 64.543 63.100 0.070 0.000 0.822 137 P CB 0.102 31.834 31.700 0.054 0.000 0.784 138 L N -2.066 119.190 121.223 0.056 0.000 2.127 138 L HA -0.025 4.299 4.340 -0.027 0.000 0.203 138 L C 2.429 179.353 176.870 0.089 0.000 1.080 138 L CA 0.788 55.663 54.840 0.058 0.000 0.768 138 L CB -0.926 41.162 42.059 0.048 0.000 0.924 138 L HN -0.091 nan 8.230 nan 0.000 0.444 139 L N 0.240 121.532 121.223 0.116 0.000 2.042 139 L HA -0.213 4.110 4.340 -0.027 0.000 0.210 139 L C 2.884 179.868 176.870 0.190 0.000 1.076 139 L CA 1.304 56.244 54.840 0.167 0.000 0.749 139 L CB -0.797 41.291 42.059 0.049 0.000 0.893 139 L HN 0.262 nan 8.230 nan 0.000 0.432 140 A N -0.098 122.782 122.820 0.100 0.000 2.019 140 A HA -0.184 4.120 4.320 -0.027 0.000 0.219 140 A C 2.271 179.901 177.584 0.076 0.000 1.164 140 A CA 2.147 54.233 52.037 0.080 0.000 0.644 140 A CB -0.715 18.320 19.000 0.059 0.000 0.805 140 A HN 0.548 nan 8.150 nan 0.000 0.449 141 T N -5.458 109.133 114.554 0.062 0.000 3.040 141 T HA 0.423 4.757 4.350 -0.027 0.000 0.250 141 T C 1.377 176.079 174.700 0.004 0.000 1.058 141 T CA 1.040 63.157 62.100 0.029 0.000 0.988 141 T CB 0.293 69.173 68.868 0.020 0.000 0.993 141 T HN 1.648 nan 8.240 nan 0.000 0.519 142 G N 1.637 110.441 108.800 0.006 0.000 2.159 142 G HA2 -0.333 3.611 3.960 -0.027 0.000 0.256 142 G HA3 -0.333 3.611 3.960 -0.027 0.000 0.256 142 G C 0.570 175.437 174.900 -0.054 0.000 0.977 142 G CA 0.579 45.618 45.100 -0.102 0.000 0.652 142 G HN 0.592 nan 8.290 nan 0.000 0.531 143 E N -0.067 120.130 120.200 -0.004 0.000 2.153 143 E HA -0.042 4.292 4.350 -0.027 0.000 0.194 143 E C 1.126 177.734 176.600 0.014 0.000 0.988 143 E CA 0.951 57.355 56.400 0.005 0.000 0.811 143 E CB -0.010 29.699 29.700 0.015 0.000 0.746 143 E HN 0.527 nan 8.360 nan 0.000 0.466 144 K N 0.310 120.731 120.400 0.036 0.000 2.318 144 K HA 0.446 4.750 4.320 -0.027 0.000 0.249 144 K C -0.930 175.715 176.600 0.075 0.000 0.942 144 K CA -0.595 55.723 56.287 0.052 0.000 0.808 144 K CB 1.993 34.541 32.500 0.079 0.000 1.189 144 K HN -0.016 nan 8.250 nan 0.000 0.428 145 L N 1.559 122.811 121.223 0.048 0.000 2.334 145 L HA 0.682 5.006 4.340 -0.027 0.000 0.273 145 L C -0.302 176.623 176.870 0.092 0.000 1.013 145 L CA -0.863 54.023 54.840 0.077 0.000 0.816 145 L CB 1.925 44.004 42.059 0.033 0.000 1.278 145 L HN 0.697 nan 8.230 nan 0.000 0.431 146 A N 1.684 124.652 122.820 0.247 0.000 2.350 146 A HA 1.005 5.308 4.320 -0.027 0.000 0.318 146 A C -0.867 176.614 177.584 -0.172 0.000 1.132 146 A CA -0.299 51.686 52.037 -0.087 0.000 0.811 146 A CB 1.851 20.751 19.000 -0.166 0.000 1.313 146 A HN 0.821 nan 8.150 nan 0.000 0.454 147 A N -0.597 122.060 122.820 -0.273 0.000 2.609 147 A HA 0.698 5.001 4.320 -0.027 0.000 0.291 147 A C -1.921 175.689 177.584 0.043 0.000 1.096 147 A CA -0.363 51.578 52.037 -0.161 0.000 0.684 147 A CB 1.016 19.826 19.000 -0.317 0.000 1.282 147 A HN 1.666 nan 8.150 nan 0.000 0.412 148 Y N 0.429 120.727 120.300 -0.004 0.000 2.373 148 Y HA 0.621 5.154 4.550 -0.027 0.000 0.336 148 Y C -0.289 175.683 175.900 0.120 0.000 0.979 148 Y CA -0.331 57.796 58.100 0.044 0.000 1.080 148 Y CB 1.900 40.366 38.460 0.010 0.000 1.190 148 Y HN 1.112 nan 8.280 nan 0.000 0.446 149 A N 6.896 129.628 122.820 -0.147 0.000 2.483 149 A HA 0.528 4.832 4.320 -0.027 0.000 0.308 149 A C -0.995 176.548 177.584 -0.068 0.000 1.291 149 A CA -0.375 51.638 52.037 -0.041 0.000 0.774 149 A CB 0.585 19.582 19.000 -0.004 0.000 1.134 149 A HN 0.873 nan 8.150 nan 0.000 0.471 150 L N 2.328 123.538 121.223 -0.021 0.000 2.586 150 L HA 0.337 4.660 4.340 -0.027 0.000 0.204 150 L C 0.925 177.822 176.870 0.045 0.000 1.053 150 L CA 1.475 56.325 54.840 0.016 0.000 0.856 150 L CB -0.082 41.925 42.059 -0.088 0.000 1.192 150 L HN 0.430 nan 8.230 nan 0.000 0.484 151 T N 1.955 116.557 114.554 0.079 0.000 2.926 151 T HA 0.267 4.601 4.350 -0.027 0.000 0.307 151 T C -0.214 174.487 174.700 0.003 0.000 1.059 151 T CA 0.057 62.204 62.100 0.079 0.000 1.122 151 T CB 0.444 69.418 68.868 0.178 0.000 0.972 151 T HN 0.301 nan 8.240 nan 0.000 0.545 152 E N 2.240 122.420 120.200 -0.034 0.000 2.410 152 E HA 0.254 4.588 4.350 -0.027 0.000 0.269 152 E C -1.935 174.568 176.600 -0.162 0.000 0.937 152 E CA -2.244 54.097 56.400 -0.098 0.000 0.793 152 E CB 1.447 31.113 29.700 -0.056 0.000 1.314 152 E HN 0.191 nan 8.360 nan 0.000 0.447 153 P HA -0.158 nan 4.420 nan 0.000 0.216 153 P C 1.089 178.319 177.300 -0.117 0.000 1.153 153 P CA 1.521 64.494 63.100 -0.211 0.000 0.858 153 P CB 0.064 31.662 31.700 -0.170 0.000 0.789 154 G N -1.672 107.083 108.800 -0.075 0.000 2.920 154 G HA2 0.036 3.980 3.960 -0.027 0.000 0.208 154 G HA3 0.036 3.980 3.960 -0.027 0.000 0.208 154 G C -0.051 174.837 174.900 -0.020 0.000 1.159 154 G CA 0.317 45.394 45.100 -0.039 0.000 0.784 154 G HN 0.411 nan 8.290 nan 0.000 0.535 155 S N -1.109 114.581 115.700 -0.017 0.000 2.737 155 S HA 0.654 5.108 4.470 -0.027 0.000 0.269 155 S C 0.296 174.917 174.600 0.034 0.000 1.150 155 S CA -0.106 58.098 58.200 0.006 0.000 1.077 155 S CB 1.472 64.675 63.200 0.004 0.000 1.075 155 S HN 0.239 nan 8.310 nan 0.000 0.476 156 G N 1.909 110.747 108.800 0.063 0.000 2.495 156 G HA2 0.235 4.179 3.960 -0.027 0.000 0.219 156 G HA3 0.235 4.179 3.960 -0.027 0.000 0.219 156 G C 1.119 176.076 174.900 0.095 0.000 1.875 156 G CA 0.270 45.442 45.100 0.119 0.000 0.757 156 G HN 0.610 nan 8.290 nan 0.000 0.682 157 S N 0.820 116.569 115.700 0.081 0.000 2.370 157 S HA -0.101 4.352 4.470 -0.027 0.000 0.226 157 S C 1.197 175.815 174.600 0.031 0.000 1.033 157 S CA 1.364 59.597 58.200 0.055 0.000 1.011 157 S CB -0.201 63.023 63.200 0.041 0.000 0.852 157 S HN 0.462 nan 8.310 nan 0.000 0.457 158 D N 1.166 121.576 120.400 0.017 0.000 2.713 158 D HA 0.443 5.067 4.640 -0.027 0.000 0.229 158 D C 0.855 177.137 176.300 -0.030 0.000 1.136 158 D CA -0.017 53.976 54.000 -0.012 0.000 1.010 158 D CB 0.043 40.832 40.800 -0.017 0.000 1.084 158 D HN 0.176 nan 8.370 nan 0.000 0.495 159 A N 2.312 125.111 122.820 -0.034 0.000 2.067 159 A HA -0.058 4.246 4.320 -0.027 0.000 0.219 159 A C 2.060 179.540 177.584 -0.173 0.000 1.158 159 A CA 0.584 52.587 52.037 -0.057 0.000 0.661 159 A CB -0.317 18.660 19.000 -0.039 0.000 0.801 159 A HN 0.596 nan 8.150 nan 0.000 0.452 160 L N -0.737 120.293 121.223 -0.322 0.000 2.552 160 L HA 0.009 4.332 4.340 -0.027 0.000 0.227 160 L C 2.172 178.890 176.870 -0.255 0.000 1.146 160 L CA 0.510 54.987 54.840 -0.605 0.000 0.858 160 L CB -0.422 41.268 42.059 -0.616 0.000 0.969 160 L HN 0.466 nan 8.230 nan 0.000 0.451 161 G N 0.280 109.013 108.800 -0.112 0.000 3.026 161 G HA2 0.217 4.161 3.960 -0.027 0.000 0.208 161 G HA3 0.217 4.161 3.960 -0.027 0.000 0.208 161 G C 0.864 175.774 174.900 0.017 0.000 1.169 161 G CA 0.197 45.273 45.100 -0.040 0.000 0.788 161 G HN 0.354 nan 8.290 nan 0.000 0.533 162 A N 0.242 123.109 122.820 0.079 0.000 2.587 162 A HA 0.247 4.551 4.320 -0.027 0.000 0.235 162 A C 1.228 178.861 177.584 0.083 0.000 1.044 162 A CA 0.431 52.538 52.037 0.117 0.000 0.754 162 A CB 0.329 19.477 19.000 0.247 0.000 0.968 162 A HN 0.381 nan 8.150 nan 0.000 0.509 163 K N 0.865 121.286 120.400 0.035 0.000 2.353 163 K HA 0.051 4.355 4.320 -0.027 0.000 0.195 163 K C 0.079 176.679 176.600 -0.000 0.000 1.031 163 K CA 0.201 56.496 56.287 0.012 0.000 1.079 163 K CB 0.319 32.813 32.500 -0.009 0.000 0.857 163 K HN 0.750 nan 8.250 nan 0.000 0.535 164 T N 2.808 117.360 114.554 -0.003 0.000 2.908 164 T HA -0.003 4.331 4.350 -0.027 0.000 0.301 164 T C 0.419 175.102 174.700 -0.029 0.000 1.019 164 T CA 0.315 62.396 62.100 -0.033 0.000 1.152 164 T CB 0.691 69.529 68.868 -0.051 0.000 0.966 164 T HN 0.270 nan 8.240 nan 0.000 0.540 165 T N -0.064 114.462 114.554 -0.047 0.000 2.925 165 T HA 0.769 5.103 4.350 -0.027 0.000 0.285 165 T C -0.484 174.169 174.700 -0.079 0.000 1.021 165 T CA -1.094 60.984 62.100 -0.036 0.000 1.042 165 T CB 1.767 70.621 68.868 -0.022 0.000 1.037 165 T HN 0.690 nan 8.240 nan 0.000 0.481 166 A N 1.914 124.704 122.820 -0.049 0.000 2.374 166 A HA 0.791 5.095 4.320 -0.027 0.000 0.305 166 A C -0.366 177.279 177.584 0.102 0.000 1.053 166 A CA -1.012 50.982 52.037 -0.072 0.000 0.726 166 A CB 1.378 20.214 19.000 -0.274 0.000 1.229 166 A HN 0.909 nan 8.150 nan 0.000 0.431 167 R N 2.898 123.475 120.500 0.130 0.000 2.483 167 R HA 0.435 4.759 4.340 -0.027 0.000 0.303 167 R C -1.686 174.673 176.300 0.098 0.000 0.987 167 R CA -0.776 55.398 56.100 0.123 0.000 0.881 167 R CB 1.158 31.482 30.300 0.040 0.000 1.177 167 R HN 0.702 nan 8.270 nan 0.000 0.451 168 L N 5.499 126.743 121.223 0.035 0.000 2.477 168 L HA 0.089 4.413 4.340 -0.027 0.000 0.272 168 L C -0.118 176.674 176.870 -0.130 0.000 1.157 168 L CA 0.103 54.791 54.840 -0.252 0.000 0.889 168 L CB 0.225 42.086 42.059 -0.330 0.000 1.158 168 L HN 0.678 nan 8.230 nan 0.000 0.473 169 N N 4.241 122.866 118.700 -0.126 0.000 2.326 169 N HA 0.096 4.820 4.740 -0.027 0.000 0.239 169 N C 0.956 176.428 175.510 -0.063 0.000 1.301 169 N CA 0.264 53.272 53.050 -0.069 0.000 0.909 169 N CB 0.193 38.650 38.487 -0.050 0.000 1.156 169 N HN 0.649 nan 8.380 nan 0.000 0.462 170 A N 0.681 123.474 122.820 -0.045 0.000 1.903 170 A HA -0.276 4.028 4.320 -0.027 0.000 0.219 170 A C 1.774 179.335 177.584 -0.038 0.000 1.191 170 A CA 2.132 54.147 52.037 -0.037 0.000 0.638 170 A CB -1.001 17.980 19.000 -0.030 0.000 0.823 170 A HN 0.838 nan 8.150 nan 0.000 0.451 171 E N -1.498 118.681 120.200 -0.035 0.000 2.268 171 E HA 0.245 4.579 4.350 -0.027 0.000 0.195 171 E C 1.378 177.954 176.600 -0.041 0.000 0.995 171 E CA 0.804 57.187 56.400 -0.028 0.000 0.836 171 E CB -0.367 29.326 29.700 -0.012 0.000 0.763 171 E HN 0.925 nan 8.360 nan 0.000 0.491 172 G N 0.305 109.065 108.800 -0.067 0.000 2.143 172 G HA2 -0.341 3.603 3.960 -0.027 0.000 0.248 172 G HA3 -0.341 3.603 3.960 -0.027 0.000 0.248 172 G C 1.111 175.934 174.900 -0.130 0.000 0.991 172 G CA 0.944 45.978 45.100 -0.110 0.000 0.689 172 G HN 0.455 nan 8.290 nan 0.000 0.522 173 T N -3.772 110.732 114.554 -0.083 0.000 3.015 173 T HA 0.395 4.729 4.350 -0.027 0.000 0.250 173 T C 0.699 175.219 174.700 -0.300 0.000 1.057 173 T CA 1.178 63.208 62.100 -0.116 0.000 1.066 173 T CB 0.429 69.316 68.868 0.032 0.000 0.959 173 T HN 0.537 nan 8.240 nan 0.000 0.488 174 H N -0.579 118.381 119.070 -0.184 0.000 2.806 174 H HA 0.550 5.090 4.556 -0.027 0.000 0.367 174 H C -1.544 173.641 175.328 -0.239 0.000 1.136 174 H CA -1.082 54.864 56.048 -0.170 0.000 1.178 174 H CB 0.939 30.618 29.762 -0.138 0.000 1.718 174 H HN 0.123 nan 8.280 nan 0.000 0.540 175 Y N 0.793 121.094 120.300 0.001 0.000 2.309 175 Y HA 0.341 4.875 4.550 -0.027 0.000 0.327 175 Y C 0.136 175.968 175.900 -0.113 0.000 1.172 175 Y CA -0.432 57.625 58.100 -0.072 0.000 1.280 175 Y CB 0.924 39.286 38.460 -0.164 0.000 1.234 175 Y HN 0.284 nan 8.280 nan 0.000 0.512 176 V N 5.571 125.506 119.914 0.035 0.000 2.347 176 V HA 0.267 4.371 4.120 -0.027 0.000 0.280 176 V C -0.552 175.492 176.094 -0.083 0.000 1.021 176 V CA -0.713 61.565 62.300 -0.036 0.000 0.847 176 V CB 0.779 32.581 31.823 -0.034 0.000 0.990 176 V HN 0.441 nan 8.190 nan 0.000 0.444 177 L N 5.493 126.635 121.223 -0.135 0.000 2.307 177 L HA 0.576 4.900 4.340 -0.027 0.000 0.284 177 L C 0.119 176.914 176.870 -0.125 0.000 1.023 177 L CA 0.138 54.869 54.840 -0.182 0.000 0.810 177 L CB 1.412 43.302 42.059 -0.281 0.000 1.231 177 L HN 0.564 nan 8.230 nan 0.000 0.423 178 N N 2.399 121.034 118.700 -0.108 0.000 2.410 178 N HA 0.810 5.534 4.740 -0.027 0.000 0.287 178 N C -0.342 175.119 175.510 -0.081 0.000 1.044 178 N CA -0.214 52.786 53.050 -0.084 0.000 0.881 178 N CB 2.548 40.997 38.487 -0.063 0.000 1.405 178 N HN 0.766 nan 8.380 nan 0.000 0.490 179 G N 1.068 109.817 108.800 -0.084 0.000 2.345 179 G HA2 0.131 4.075 3.960 -0.027 0.000 0.285 179 G HA3 0.131 4.075 3.960 -0.027 0.000 0.285 179 G C -1.973 172.871 174.900 -0.093 0.000 1.297 179 G CA -0.678 44.375 45.100 -0.078 0.000 0.875 179 G HN 0.382 nan 8.290 nan 0.000 0.506 180 E N 0.176 120.321 120.200 -0.092 0.000 2.272 180 E HA 0.489 4.823 4.350 -0.027 0.000 0.269 180 E C -1.046 175.487 176.600 -0.111 0.000 0.877 180 E CA -1.051 55.283 56.400 -0.110 0.000 0.755 180 E CB 2.366 32.000 29.700 -0.109 0.000 1.192 180 E HN 0.228 nan 8.360 nan 0.000 0.422 181 K N 2.296 122.623 120.400 -0.122 0.000 2.206 181 K HA 0.318 4.622 4.320 -0.027 0.000 0.264 181 K C -0.638 175.891 176.600 -0.118 0.000 0.967 181 K CA -0.585 55.641 56.287 -0.102 0.000 0.844 181 K CB 2.025 34.472 32.500 -0.089 0.000 1.099 181 K HN 0.501 nan 8.250 nan 0.000 0.441 182 Q N 1.791 121.507 119.800 -0.140 0.000 2.282 182 Q HA 0.251 4.575 4.340 -0.027 0.000 0.260 182 Q C -0.839 175.130 176.000 -0.052 0.000 0.964 182 Q CA -0.285 55.358 55.803 -0.266 0.000 0.880 182 Q CB 0.857 29.246 28.738 -0.582 0.000 1.286 182 Q HN 0.482 nan 8.270 nan 0.000 0.445 183 W N 3.774 125.096 121.300 0.037 0.000 4.754 183 W HA -0.166 4.479 4.660 -0.026 0.000 0.389 183 W C -1.198 175.356 176.519 0.058 0.000 1.497 183 W CA -0.152 57.230 57.345 0.061 0.000 0.851 183 W CB -1.774 27.744 29.460 0.096 0.000 2.661 183 W HN 0.447 nan 8.180 nan 0.000 1.339 184 I N 1.136 121.830 120.570 0.206 0.000 2.291 184 I HA 0.100 4.254 4.170 -0.027 0.000 0.292 184 I C 1.368 177.538 176.117 0.089 0.000 1.064 184 I CA -0.308 61.084 61.300 0.152 0.000 1.269 184 I CB -0.030 38.051 38.000 0.135 0.000 1.418 184 I HN -0.218 nan 8.210 nan 0.000 0.485 185 T N 7.210 121.799 114.554 0.059 0.000 2.928 185 T HA 0.044 4.378 4.350 -0.027 0.000 0.305 185 T C 0.991 175.608 174.700 -0.138 0.000 1.035 185 T CA 0.324 62.405 62.100 -0.032 0.000 1.145 185 T CB 0.115 68.958 68.868 -0.042 0.000 0.963 185 T HN 0.608 nan 8.240 nan 0.000 0.545 186 N N 0.810 119.317 118.700 -0.322 0.000 2.984 186 N HA -0.179 4.545 4.740 -0.027 0.000 0.227 186 N C 1.409 176.415 175.510 -0.841 0.000 0.903 186 N CA 1.174 53.795 53.050 -0.715 0.000 0.995 186 N CB -1.664 36.600 38.487 -0.371 0.000 1.065 186 N HN 0.522 nan 8.380 nan 0.000 0.585 187 S N -0.003 115.453 115.700 -0.406 0.000 2.387 187 S HA -0.145 4.309 4.470 -0.027 0.000 0.230 187 S C 2.018 176.467 174.600 -0.252 0.000 1.035 187 S CA 1.487 59.617 58.200 -0.117 0.000 1.014 187 S CB -0.219 62.981 63.200 0.001 0.000 0.836 187 S HN 0.696 nan 8.310 nan 0.000 0.466 188 A N 0.706 123.203 122.820 -0.537 0.000 2.024 188 A HA -0.041 4.263 4.320 -0.027 0.000 0.220 188 A C 1.553 179.039 177.584 -0.163 0.000 1.164 188 A CA 1.598 53.435 52.037 -0.333 0.000 0.643 188 A CB -0.535 18.217 19.000 -0.412 0.000 0.806 188 A HN 0.719 nan 8.150 nan 0.000 0.451 189 F N -3.412 116.478 119.950 -0.100 0.000 2.856 189 F HA 0.700 5.211 4.527 -0.027 0.000 0.338 189 F C 0.576 176.313 175.800 -0.105 0.000 1.100 189 F CA -0.995 56.967 58.000 -0.063 0.000 1.150 189 F CB -0.615 38.356 39.000 -0.048 0.000 1.101 189 F HN 0.117 nan 8.300 nan 0.000 0.548 190 A N 1.409 124.086 122.820 -0.238 0.000 2.440 190 A HA 0.249 4.553 4.320 -0.027 0.000 0.251 190 A C 0.889 178.292 177.584 -0.303 0.000 1.089 190 A CA 0.049 51.871 52.037 -0.358 0.000 0.779 190 A CB 0.098 18.575 19.000 -0.871 0.000 1.022 190 A HN 0.413 nan 8.150 nan 0.000 0.492 191 D N 0.922 121.206 120.400 -0.194 0.000 2.240 191 D HA 0.070 4.694 4.640 -0.027 0.000 0.206 191 D C 0.033 176.233 176.300 -0.167 0.000 0.963 191 D CA 1.205 55.142 54.000 -0.105 0.000 0.863 191 D CB 0.303 41.091 40.800 -0.020 0.000 0.973 191 D HN 0.267 nan 8.370 nan 0.000 0.501 192 V N 1.062 120.794 119.914 -0.302 0.000 2.656 192 V HA 0.360 4.464 4.120 -0.027 0.000 0.307 192 V C -1.010 174.824 176.094 -0.434 0.000 1.051 192 V CA -0.750 61.393 62.300 -0.262 0.000 0.893 192 V CB 2.027 33.727 31.823 -0.206 0.000 0.999 192 V HN -0.136 nan 8.190 nan 0.000 0.426 193 F N 4.176 124.036 119.950 -0.151 0.000 2.518 193 F HA 0.583 5.094 4.527 -0.027 0.000 0.323 193 F C -0.065 175.634 175.800 -0.168 0.000 1.129 193 F CA -0.849 57.072 58.000 -0.131 0.000 0.920 193 F CB 1.787 40.715 39.000 -0.119 0.000 1.160 193 F HN 0.191 nan 8.300 nan 0.000 0.440 194 I N 4.899 125.460 120.570 -0.015 0.000 2.322 194 I HA 0.271 4.425 4.170 -0.027 0.000 0.292 194 I C -0.159 175.787 176.117 -0.284 0.000 1.060 194 I CA -0.373 60.822 61.300 -0.176 0.000 1.309 194 I CB 0.382 38.296 38.000 -0.144 0.000 1.415 194 I HN 0.189 nan 8.210 nan 0.000 0.492 195 V N 7.920 127.666 119.914 -0.280 0.000 2.604 195 V HA 0.404 4.508 4.120 -0.027 0.000 0.305 195 V C -0.692 175.212 176.094 -0.316 0.000 1.043 195 V CA -0.798 61.374 62.300 -0.214 0.000 0.888 195 V CB 2.037 33.802 31.823 -0.095 0.000 0.995 195 V HN 0.411 nan 8.190 nan 0.000 0.429 196 Y N 2.312 122.485 120.300 -0.212 0.000 2.360 196 Y HA 0.800 5.333 4.550 -0.027 0.000 0.337 196 Y C 0.402 176.166 175.900 -0.227 0.000 1.039 196 Y CA -0.271 57.625 58.100 -0.340 0.000 1.109 196 Y CB 2.025 40.187 38.460 -0.495 0.000 1.201 196 Y HN 0.818 nan 8.280 nan 0.000 0.458 197 A N 2.750 125.538 122.820 -0.053 0.000 2.606 197 A HA 0.656 4.960 4.320 -0.027 0.000 0.293 197 A C -1.563 176.031 177.584 0.016 0.000 1.082 197 A CA -1.231 50.804 52.037 -0.004 0.000 0.685 197 A CB 1.478 20.438 19.000 -0.067 0.000 1.284 197 A HN 0.673 nan 8.150 nan 0.000 0.408 198 K N 1.571 121.999 120.400 0.047 0.000 2.264 198 K HA 0.442 4.746 4.320 -0.027 0.000 0.277 198 K C -0.824 175.824 176.600 0.080 0.000 1.067 198 K CA -0.193 56.143 56.287 0.082 0.000 0.900 198 K CB 1.033 33.587 32.500 0.090 0.000 1.124 198 K HN 0.593 nan 8.250 nan 0.000 0.469 199 I N 4.298 124.951 120.570 0.137 0.000 2.662 199 I HA -0.158 3.996 4.170 -0.027 0.000 0.285 199 I C 0.097 176.311 176.117 0.160 0.000 1.161 199 I CA 0.631 62.043 61.300 0.187 0.000 1.415 199 I CB 0.136 38.291 38.000 0.258 0.000 1.385 199 I HN 0.733 nan 8.210 nan 0.000 0.552 200 D N 5.058 125.530 120.400 0.121 0.000 2.837 200 D HA -0.205 4.419 4.640 -0.027 0.000 0.230 200 D C 1.082 177.385 176.300 0.005 0.000 1.152 200 D CA 1.244 55.285 54.000 0.068 0.000 0.736 200 D CB -1.485 39.374 40.800 0.099 0.000 1.084 200 D HN 1.120 nan 8.370 nan 0.000 0.429 201 G N 0.217 109.019 108.800 0.004 0.000 2.187 201 G HA2 -0.402 3.542 3.960 -0.027 0.000 0.261 201 G HA3 -0.402 3.542 3.960 -0.027 0.000 0.261 201 G C 0.631 175.497 174.900 -0.057 0.000 1.000 201 G CA 1.405 46.496 45.100 -0.016 0.000 0.718 201 G HN 0.619 nan 8.290 nan 0.000 0.519 202 E N -1.241 118.879 120.200 -0.133 0.000 2.564 202 E HA 0.133 4.467 4.350 -0.027 0.000 0.203 202 E C 0.292 176.730 176.600 -0.269 0.000 0.867 202 E CA -0.247 55.978 56.400 -0.292 0.000 1.250 202 E CB 0.541 29.904 29.700 -0.561 0.000 1.215 202 E HN 0.649 nan 8.360 nan 0.000 0.566 203 H N 0.356 119.475 119.070 0.082 0.000 2.787 203 H HA 0.195 4.735 4.556 -0.027 0.000 0.275 203 H C -1.063 174.326 175.328 0.102 0.000 1.183 203 H CA -0.698 55.402 56.048 0.088 0.000 1.290 203 H CB 0.081 29.875 29.762 0.054 0.000 1.438 203 H HN 0.072 nan 8.280 nan 0.000 0.487 204 F N 3.351 123.351 119.950 0.084 0.000 2.538 204 F HA 0.108 4.619 4.527 -0.027 0.000 0.382 204 F C -0.272 175.548 175.800 0.035 0.000 1.069 204 F CA 0.314 58.347 58.000 0.056 0.000 1.138 204 F CB 0.087 39.099 39.000 0.019 0.000 1.068 204 F HN 0.359 nan 8.300 nan 0.000 0.556 205 S N 3.908 119.335 115.700 -0.455 0.000 2.595 205 S HA 0.873 5.327 4.470 -0.027 0.000 0.281 205 S C -0.745 173.395 174.600 -0.766 0.000 1.117 205 S CA -0.651 57.230 58.200 -0.532 0.000 0.873 205 S CB 1.694 64.563 63.200 -0.553 0.000 1.108 205 S HN 0.864 nan 8.310 nan 0.000 0.477 206 A N 1.099 123.370 122.820 -0.914 0.000 2.306 206 A HA 0.917 5.221 4.320 -0.027 0.000 0.330 206 A C -1.391 175.502 177.584 -1.152 0.000 1.146 206 A CA -0.450 50.974 52.037 -1.022 0.000 0.827 206 A CB 0.279 18.713 19.000 -0.944 0.000 1.178 206 A HN 0.592 nan 8.150 nan 0.000 0.490 207 F N 0.191 119.859 119.950 -0.470 0.000 2.581 207 F HA 0.449 4.960 4.527 -0.027 0.000 0.311 207 F C -0.152 175.496 175.800 -0.253 0.000 1.113 207 F CA -0.382 57.436 58.000 -0.302 0.000 0.935 207 F CB 1.877 40.727 39.000 -0.249 0.000 1.232 207 F HN 0.360 nan 8.300 nan 0.000 0.445 208 I N 3.887 124.443 120.570 -0.023 0.000 2.337 208 I HA 0.333 4.487 4.170 -0.027 0.000 0.291 208 I C -0.768 175.373 176.117 0.040 0.000 1.046 208 I CA -0.528 60.701 61.300 -0.117 0.000 1.324 208 I CB 0.636 38.450 38.000 -0.309 0.000 1.409 208 I HN 0.202 nan 8.210 nan 0.000 0.494 209 V N 6.574 126.497 119.914 0.014 0.000 2.444 209 V HA 0.270 4.374 4.120 -0.027 0.000 0.294 209 V C 0.044 176.068 176.094 -0.116 0.000 1.022 209 V CA -0.784 61.563 62.300 0.079 0.000 0.850 209 V CB 1.529 33.409 31.823 0.096 0.000 0.992 209 V HN 0.676 nan 8.190 nan 0.000 0.426 210 E N 2.828 122.628 120.200 -0.666 0.000 2.313 210 E HA 0.204 4.538 4.350 -0.027 0.000 0.272 210 E C 0.778 177.181 176.600 -0.328 0.000 1.038 210 E CA -0.451 55.587 56.400 -0.604 0.000 0.863 210 E CB 1.581 30.748 29.700 -0.889 0.000 1.060 210 E HN 0.632 nan 8.360 nan 0.000 0.402 211 K N 2.468 122.848 120.400 -0.033 0.000 2.152 211 K HA -0.201 4.103 4.320 -0.027 0.000 0.206 211 K C 0.467 177.087 176.600 0.032 0.000 1.048 211 K CA 1.562 57.915 56.287 0.110 0.000 0.933 211 K CB 0.206 32.805 32.500 0.165 0.000 0.721 211 K HN 0.411 nan 8.250 nan 0.000 0.447 212 D N -0.268 120.123 120.400 -0.014 0.000 2.347 212 D HA -0.051 4.573 4.640 -0.027 0.000 0.213 212 D C -0.041 176.350 176.300 0.151 0.000 0.985 212 D CA 0.283 54.316 54.000 0.055 0.000 0.879 212 D CB -0.047 40.788 40.800 0.059 0.000 0.919 212 D HN 0.103 nan 8.370 nan 0.000 0.526 213 Y N 1.466 121.801 120.300 0.058 0.000 2.683 213 Y HA 0.155 4.689 4.550 -0.027 0.000 0.340 213 Y C 1.161 177.065 175.900 0.006 0.000 1.245 213 Y CA -1.524 56.600 58.100 0.039 0.000 1.485 213 Y CB -0.120 38.367 38.460 0.046 0.000 1.328 213 Y HN -0.167 nan 8.280 nan 0.000 0.603 214 A N 1.662 124.570 122.820 0.147 0.000 2.540 214 A HA 0.419 4.723 4.320 -0.027 0.000 0.239 214 A C 1.351 178.953 177.584 0.031 0.000 1.061 214 A CA 0.543 52.609 52.037 0.048 0.000 0.758 214 A CB -0.824 18.166 19.000 -0.015 0.000 0.991 214 A HN 1.600 nan 8.150 nan 0.000 0.502 215 G N 0.695 109.499 108.800 0.007 0.000 2.157 215 G HA2 -0.131 3.813 3.960 -0.027 0.000 0.248 215 G HA3 -0.131 3.813 3.960 -0.027 0.000 0.248 215 G C 0.068 174.949 174.900 -0.032 0.000 0.979 215 G CA 0.137 45.226 45.100 -0.019 0.000 0.650 215 G HN 1.491 nan 8.290 nan 0.000 0.529 216 V N 1.621 121.525 119.914 -0.016 0.000 2.398 216 V HA 0.807 4.911 4.120 -0.027 0.000 0.286 216 V C 0.507 176.560 176.094 -0.068 0.000 1.026 216 V CA 0.269 62.531 62.300 -0.064 0.000 0.868 216 V CB 1.372 33.167 31.823 -0.047 0.000 0.982 216 V HN 1.173 nan 8.190 nan 0.000 0.443 217 S N 2.811 118.445 115.700 -0.109 0.000 2.688 217 S HA 0.870 5.324 4.470 -0.027 0.000 0.275 217 S C -0.507 174.021 174.600 -0.121 0.000 1.175 217 S CA -0.366 57.785 58.200 -0.082 0.000 0.818 217 S CB 2.348 65.520 63.200 -0.046 0.000 1.157 217 S HN 0.934 nan 8.310 nan 0.000 0.482 218 T N -1.285 113.226 114.554 -0.073 0.000 2.906 218 T HA 0.781 5.115 4.350 -0.027 0.000 0.295 218 T C 0.206 174.887 174.700 -0.031 0.000 1.075 218 T CA -0.164 61.894 62.100 -0.071 0.000 1.005 218 T CB 1.263 70.104 68.868 -0.046 0.000 1.136 218 T HN 1.409 nan 8.240 nan 0.000 0.498 219 S N 1.409 117.093 115.700 -0.027 0.000 2.641 219 S HA 0.602 5.056 4.470 -0.027 0.000 0.261 219 S C -2.518 172.100 174.600 0.030 0.000 1.257 219 S CA -0.955 57.244 58.200 -0.002 0.000 0.983 219 S CB -0.482 62.715 63.200 -0.006 0.000 0.990 219 S HN 0.649 nan 8.310 nan 0.000 0.572 220 P HA 0.216 nan 4.420 nan 0.000 0.273 220 P C -0.358 177.004 177.300 0.102 0.000 1.250 220 P CA -0.402 62.748 63.100 0.083 0.000 0.793 220 P CB 0.249 32.000 31.700 0.085 0.000 1.011 221 E N 1.377 121.664 120.200 0.145 0.000 2.442 221 E HA -0.015 4.319 4.350 -0.027 0.000 0.262 221 E C 0.281 176.994 176.600 0.189 0.000 1.004 221 E CA 0.390 56.892 56.400 0.171 0.000 0.928 221 E CB 0.218 30.066 29.700 0.246 0.000 0.937 221 E HN 0.367 nan 8.360 nan 0.000 0.446 222 E N 1.829 122.147 120.200 0.197 0.000 2.390 222 E HA 0.063 4.397 4.350 -0.027 0.000 0.261 222 E C -0.342 176.396 176.600 0.229 0.000 1.076 222 E CA 0.119 56.649 56.400 0.216 0.000 0.905 222 E CB 0.605 30.462 29.700 0.262 0.000 0.984 222 E HN 0.174 nan 8.360 nan 0.000 0.427 223 K N 2.363 122.873 120.400 0.183 0.000 2.281 223 K HA 0.268 4.571 4.320 -0.027 0.000 0.272 223 K C 0.067 176.738 176.600 0.118 0.000 1.048 223 K CA -0.203 56.174 56.287 0.150 0.000 0.898 223 K CB 1.109 33.672 32.500 0.105 0.000 1.128 223 K HN 0.205 nan 8.250 nan 0.000 0.460 227 I N -2.099 118.514 120.570 0.071 0.000 3.859 227 I HA -0.284 3.870 4.170 -0.027 0.000 0.126 227 I C 1.054 177.280 176.117 0.183 0.000 1.065 227 I CA 1.405 62.785 61.300 0.133 0.000 2.735 227 I CB -1.314 36.776 38.000 0.150 0.000 1.465 227 I HN 0.564 nan 8.210 nan 0.000 0.341 228 K N 1.525 122.034 120.400 0.183 0.000 2.211 228 K HA -0.103 4.201 4.320 -0.027 0.000 0.203 228 K C 2.076 178.919 176.600 0.405 0.000 1.050 228 K CA 1.785 58.235 56.287 0.271 0.000 0.945 228 K CB -0.154 32.448 32.500 0.170 0.000 0.732 228 K HN 0.973 nan 8.250 nan 0.000 0.451 229 C N -0.199 119.303 119.300 0.336 0.000 2.472 229 C HA 0.103 4.547 4.460 -0.027 0.000 0.278 229 C C 1.355 176.652 174.990 0.511 0.000 1.447 229 C CA -0.909 58.365 59.018 0.427 0.000 1.773 229 C CB -0.897 27.047 27.740 0.340 0.000 1.793 229 C HN 0.092 nan 8.230 nan 0.000 0.544 230 S N 1.832 117.755 115.700 0.371 0.000 2.481 230 S HA 0.343 4.797 4.470 -0.027 0.000 0.276 230 S C 0.313 175.007 174.600 0.157 0.000 1.247 230 S CA 0.002 58.367 58.200 0.276 0.000 1.053 230 S CB 0.277 63.600 63.200 0.204 0.000 0.925 230 S HN 0.715 nan 8.310 nan 0.000 0.491 231 S N 4.205 119.846 115.700 -0.098 0.000 2.533 231 S HA 0.363 4.817 4.470 -0.027 0.000 0.282 231 S C -0.431 174.056 174.600 -0.188 0.000 1.304 231 S CA -0.074 57.872 58.200 -0.423 0.000 1.063 231 S CB 0.013 62.545 63.200 -1.113 0.000 0.881 231 S HN 0.779 nan 8.310 nan 0.000 0.493 232 T N 6.383 120.898 114.554 -0.066 0.000 3.170 232 T HA 0.485 4.819 4.350 -0.027 0.000 0.315 232 T C -0.678 174.075 174.700 0.088 0.000 0.967 232 T CA -0.724 61.411 62.100 0.058 0.000 1.024 232 T CB 0.895 69.853 68.868 0.151 0.000 1.018 232 T HN 0.712 nan 8.240 nan 0.000 0.449 233 R N 0.776 121.315 120.500 0.066 0.000 2.855 233 R HA 0.708 5.032 4.340 -0.027 0.000 0.266 233 R C -0.651 175.668 176.300 0.030 0.000 1.034 233 R CA -1.096 55.035 56.100 0.053 0.000 0.944 233 R CB 1.227 31.530 30.300 0.005 0.000 1.219 233 R HN 0.387 nan 8.270 nan 0.000 0.474 234 T N 1.949 116.493 114.554 -0.016 0.000 2.851 234 T HA 0.174 4.508 4.350 -0.027 0.000 0.298 234 T C -0.412 174.223 174.700 -0.108 0.000 0.977 234 T CA -0.304 61.750 62.100 -0.076 0.000 1.126 234 T CB 0.456 69.268 68.868 -0.094 0.000 0.916 234 T HN 0.165 nan 8.240 nan 0.000 0.529 235 L N 5.480 126.609 121.223 -0.158 0.000 2.281 235 L HA 0.496 4.820 4.340 -0.027 0.000 0.285 235 L C -0.751 175.992 176.870 -0.212 0.000 1.074 235 L CA -0.048 54.633 54.840 -0.266 0.000 0.817 235 L CB 0.048 41.858 42.059 -0.416 0.000 1.168 235 L HN 0.571 nan 8.230 nan 0.000 0.434 236 I N 6.718 127.172 120.570 -0.194 0.000 2.330 236 I HA 0.293 4.447 4.170 -0.027 0.000 0.289 236 I C -0.774 175.257 176.117 -0.142 0.000 1.001 236 I CA -0.403 60.812 61.300 -0.141 0.000 1.193 236 I CB 1.039 38.979 38.000 -0.101 0.000 1.345 236 I HN 0.445 nan 8.210 nan 0.000 0.461 237 L N 7.132 128.277 121.223 -0.130 0.000 2.295 237 L HA 0.468 4.792 4.340 -0.027 0.000 0.281 237 L C -0.346 176.470 176.870 -0.091 0.000 1.018 237 L CA -0.322 54.447 54.840 -0.119 0.000 0.841 237 L CB 0.812 42.789 42.059 -0.137 0.000 1.218 237 L HN 0.570 nan 8.230 nan 0.000 0.424 238 E N 3.267 123.422 120.200 -0.075 0.000 2.207 238 E HA 0.175 4.509 4.350 -0.027 0.000 0.250 238 E C -1.037 175.529 176.600 -0.056 0.000 0.890 238 E CA -0.590 55.774 56.400 -0.061 0.000 0.749 238 E CB 0.952 30.621 29.700 -0.051 0.000 1.193 238 E HN 0.438 nan 8.360 nan 0.000 0.423 239 D N 1.694 122.058 120.400 -0.059 0.000 2.686 239 D HA -0.210 4.414 4.640 -0.027 0.000 0.235 239 D C -0.429 175.835 176.300 -0.061 0.000 1.160 239 D CA 0.973 54.938 54.000 -0.059 0.000 0.645 239 D CB -1.008 39.761 40.800 -0.052 0.000 1.039 239 D HN 0.522 nan 8.370 nan 0.000 0.423 240 A N 0.361 123.141 122.820 -0.067 0.000 2.488 240 A HA 0.401 4.705 4.320 -0.027 0.000 0.249 240 A C 0.630 178.181 177.584 -0.054 0.000 1.083 240 A CA -0.028 51.979 52.037 -0.049 0.000 0.768 240 A CB 0.440 19.405 19.000 -0.058 0.000 1.017 240 A HN 0.363 nan 8.150 nan 0.000 0.496 241 L N 3.956 125.152 121.223 -0.046 0.000 2.264 241 L HA 0.375 4.699 4.340 -0.027 0.000 0.287 241 L C -0.790 176.000 176.870 -0.133 0.000 1.039 241 L CA -0.442 54.343 54.840 -0.091 0.000 0.829 241 L CB 1.214 43.155 42.059 -0.197 0.000 1.211 241 L HN 0.444 nan 8.230 nan 0.000 0.427 242 V N 5.403 125.298 119.914 -0.033 0.000 2.409 242 V HA 0.366 4.470 4.120 -0.027 0.000 0.291 242 V C -2.158 173.925 176.094 -0.019 0.000 1.020 242 V CA -2.033 60.223 62.300 -0.073 0.000 0.848 242 V CB 1.849 33.685 31.823 0.022 0.000 0.990 242 V HN 0.532 nan 8.190 nan 0.000 0.430 243 P HA 0.076 nan 4.420 nan 0.000 0.266 243 P C 0.805 178.063 177.300 -0.070 0.000 1.195 243 P CA -0.008 62.867 63.100 -0.376 0.000 0.768 243 P CB 0.697 32.255 31.700 -0.237 0.000 0.838 244 K N 3.341 123.662 120.400 -0.132 0.000 2.089 244 K HA -0.234 4.070 4.320 -0.027 0.000 0.210 244 K C 1.522 178.201 176.600 0.133 0.000 1.048 244 K CA 1.669 57.997 56.287 0.069 0.000 0.926 244 K CB -0.009 32.434 32.500 -0.095 0.000 0.714 244 K HN 0.561 nan 8.250 nan 0.000 0.448 245 E N -0.224 119.999 120.200 0.039 0.000 2.516 245 E HA -0.137 4.197 4.350 -0.027 0.000 0.199 245 E C 0.511 177.163 176.600 0.087 0.000 1.069 245 E CA 0.781 57.213 56.400 0.053 0.000 0.876 245 E CB -0.142 29.575 29.700 0.029 0.000 0.843 245 E HN 0.252 nan 8.360 nan 0.000 0.530 246 N N 0.860 119.638 118.700 0.129 0.000 2.398 246 N HA 0.073 4.797 4.740 -0.027 0.000 0.188 246 N C 0.141 175.695 175.510 0.073 0.000 1.122 246 N CA -0.117 53.018 53.050 0.143 0.000 0.866 246 N CB -0.046 38.576 38.487 0.225 0.000 0.970 246 N HN 0.184 nan 8.380 nan 0.000 0.462 247 L N 1.240 122.485 121.223 0.036 0.000 2.559 247 L HA 0.103 4.427 4.340 -0.027 0.000 0.274 247 L C -0.379 176.335 176.870 -0.261 0.000 1.205 247 L CA 0.013 54.698 54.840 -0.259 0.000 0.907 247 L CB 0.248 42.167 42.059 -0.234 0.000 1.153 247 L HN -0.011 nan 8.230 nan 0.000 0.490 248 L N 7.184 128.167 121.223 -0.399 0.000 2.272 248 L HA 0.792 5.116 4.340 -0.027 0.000 0.289 248 L C 0.580 177.274 176.870 -0.293 0.000 1.032 248 L CA 1.063 55.736 54.840 -0.278 0.000 0.810 248 L CB 0.638 42.526 42.059 -0.285 0.000 1.205 248 L HN 0.978 nan 8.230 nan 0.000 0.422 249 G N 4.209 112.909 108.800 -0.167 0.000 2.539 249 G HA2 -0.200 3.744 3.960 -0.027 0.000 0.256 249 G HA3 -0.200 3.744 3.960 -0.027 0.000 0.256 249 G C -0.272 174.527 174.900 -0.169 0.000 1.233 249 G CA -0.006 45.005 45.100 -0.149 0.000 0.936 249 G HN 0.711 nan 8.290 nan 0.000 0.571 250 E N -0.284 119.813 120.200 -0.173 0.000 2.263 250 E HA 0.477 4.811 4.350 -0.027 0.000 0.264 250 E C 0.293 176.794 176.600 -0.165 0.000 0.923 250 E CA -1.046 55.270 56.400 -0.139 0.000 0.802 250 E CB 1.481 31.128 29.700 -0.089 0.000 1.228 250 E HN 0.407 nan 8.360 nan 0.000 0.417 251 I N 1.872 122.358 120.570 -0.139 0.000 2.742 251 I HA -0.063 4.091 4.170 -0.027 0.000 0.287 251 I C 1.375 177.448 176.117 -0.074 0.000 1.186 251 I CA 1.238 62.458 61.300 -0.132 0.000 1.417 251 I CB -0.681 37.247 38.000 -0.120 0.000 1.377 251 I HN 0.979 nan 8.210 nan 0.000 0.556 252 G N 6.080 114.880 108.800 -0.001 0.000 2.179 252 G HA2 -0.311 3.633 3.960 -0.027 0.000 0.260 252 G HA3 -0.311 3.633 3.960 -0.027 0.000 0.260 252 G C 0.686 175.683 174.900 0.162 0.000 0.977 252 G CA 0.010 45.196 45.100 0.143 0.000 0.641 252 G HN 0.552 nan 8.290 nan 0.000 0.533 253 K N 0.617 121.039 120.400 0.038 0.000 2.576 253 K HA 0.466 4.770 4.320 -0.027 0.000 0.209 253 K C 2.030 178.537 176.600 -0.155 0.000 1.049 253 K CA 0.606 56.868 56.287 -0.043 0.000 1.140 253 K CB 0.121 32.551 32.500 -0.117 0.000 0.871 253 K HN 0.286 nan 8.250 nan 0.000 0.479 254 G N 0.767 109.597 108.800 0.050 0.000 2.432 254 G HA2 -0.300 3.644 3.960 -0.027 0.000 0.219 254 G HA3 -0.300 3.644 3.960 -0.027 0.000 0.219 254 G C 1.352 176.349 174.900 0.163 0.000 1.135 254 G CA 0.963 46.111 45.100 0.079 0.000 0.767 254 G HN 0.586 nan 8.290 nan 0.000 0.550 255 H N 0.479 119.574 119.070 0.043 0.000 2.421 255 H HA 0.020 4.560 4.556 -0.027 0.000 0.298 255 H C 2.374 177.337 175.328 -0.608 0.000 1.087 255 H CA 1.073 56.795 56.048 -0.542 0.000 1.330 255 H CB -0.545 28.775 29.762 -0.737 0.000 1.388 255 H HN 0.392 nan 8.280 nan 0.000 0.526 256 I N 1.022 121.023 120.570 -0.948 0.000 2.208 256 I HA -0.261 3.893 4.170 -0.027 0.000 0.245 256 I C 2.700 178.526 176.117 -0.485 0.000 1.097 256 I CA 1.309 62.253 61.300 -0.593 0.000 1.363 256 I CB -0.227 37.451 38.000 -0.538 0.000 1.051 256 I HN 0.156 nan 8.210 nan 0.000 0.413 257 I N 0.688 120.892 120.570 -0.609 0.000 2.142 257 I HA -0.276 3.878 4.170 -0.027 0.000 0.240 257 I C 2.836 178.890 176.117 -0.107 0.000 1.078 257 I CA 1.409 62.329 61.300 -0.633 0.000 1.343 257 I CB -0.577 37.129 38.000 -0.491 0.000 1.046 257 I HN 0.170 nan 8.210 nan 0.000 0.405 258 A N 1.052 123.862 122.820 -0.016 0.000 1.902 258 A HA -0.197 4.107 4.320 -0.027 0.000 0.217 258 A C 2.102 179.778 177.584 0.153 0.000 1.181 258 A CA 1.587 53.658 52.037 0.057 0.000 0.623 258 A CB -0.862 18.012 19.000 -0.210 0.000 0.818 258 A HN 0.318 nan 8.150 nan 0.000 0.443 259 F N 0.703 120.660 119.950 0.012 0.000 2.134 259 F HA -0.124 4.387 4.527 -0.027 0.000 0.299 259 F C 2.390 178.199 175.800 0.015 0.000 1.097 259 F CA 0.794 58.798 58.000 0.006 0.000 1.264 259 F CB -1.122 37.886 39.000 0.012 0.000 1.001 259 F HN 0.278 nan 8.300 nan 0.000 0.479 260 N N 0.313 119.145 118.700 0.221 0.000 2.188 260 N HA -0.124 4.600 4.740 -0.027 0.000 0.184 260 N C 1.980 177.582 175.510 0.154 0.000 1.018 260 N CA 0.945 54.116 53.050 0.201 0.000 0.858 260 N CB -0.070 38.628 38.487 0.352 0.000 0.989 260 N HN 0.116 nan 8.380 nan 0.000 0.426 261 I N 1.801 122.458 120.570 0.146 0.000 2.226 261 I HA -0.182 3.972 4.170 -0.027 0.000 0.245 261 I C 2.437 178.535 176.117 -0.031 0.000 1.100 261 I CA 0.637 61.960 61.300 0.039 0.000 1.374 261 I CB -1.116 36.881 38.000 -0.005 0.000 1.057 261 I HN 0.164 nan 8.210 nan 0.000 0.413 262 L N 0.744 121.986 121.223 0.031 0.000 2.043 262 L HA -0.279 4.045 4.340 -0.027 0.000 0.212 262 L C 2.318 179.185 176.870 -0.006 0.000 1.075 262 L CA 1.520 56.370 54.840 0.016 0.000 0.752 262 L CB -0.443 41.669 42.059 0.089 0.000 0.891 262 L HN 0.353 nan 8.230 nan 0.000 0.432 263 N N 0.160 118.870 118.700 0.018 0.000 2.104 263 N HA -0.186 4.538 4.740 -0.027 0.000 0.190 263 N C 1.777 177.300 175.510 0.021 0.000 1.024 263 N CA 1.498 54.558 53.050 0.016 0.000 0.853 263 N CB -0.248 38.243 38.487 0.007 0.000 1.008 263 N HN 0.399 nan 8.380 nan 0.000 0.424 264 I N 0.560 121.109 120.570 -0.035 0.000 2.233 264 I HA -0.102 4.051 4.170 -0.027 0.000 0.243 264 I C 2.497 178.407 176.117 -0.345 0.000 1.093 264 I CA 1.061 62.270 61.300 -0.151 0.000 1.380 264 I CB -0.647 37.302 38.000 -0.084 0.000 1.067 264 I HN 0.104 nan 8.210 nan 0.000 0.413 265 G N 0.801 109.464 108.800 -0.229 0.000 2.469 265 G HA2 -0.256 3.688 3.960 -0.027 0.000 0.220 265 G HA3 -0.256 3.688 3.960 -0.027 0.000 0.220 265 G C 1.821 176.611 174.900 -0.183 0.000 1.136 265 G CA 0.684 45.646 45.100 -0.230 0.000 0.759 265 G HN 0.283 nan 8.290 nan 0.000 0.562 266 R N -0.540 119.893 120.500 -0.110 0.000 2.070 266 R HA -0.082 4.242 4.340 -0.027 0.000 0.233 266 R C 2.530 178.821 176.300 -0.016 0.000 1.137 266 R CA 1.777 57.859 56.100 -0.030 0.000 0.945 266 R CB -0.639 29.674 30.300 0.020 0.000 0.845 266 R HN 0.689 nan 8.270 nan 0.000 0.430 267 Y N 0.266 120.554 120.300 -0.020 0.000 2.373 267 Y HA 0.066 4.600 4.550 -0.027 0.000 0.293 267 Y C 1.918 177.805 175.900 -0.022 0.000 1.129 267 Y CA 0.688 58.777 58.100 -0.018 0.000 1.226 267 Y CB -0.032 38.413 38.460 -0.025 0.000 1.000 267 Y HN -0.239 nan 8.280 nan 0.000 0.549 268 K N 1.332 121.348 120.400 -0.640 0.000 2.097 268 K HA -0.075 4.229 4.320 -0.027 0.000 0.205 268 K C 2.093 178.606 176.600 -0.145 0.000 1.050 268 K CA 1.399 57.433 56.287 -0.423 0.000 0.938 268 K CB -0.609 31.607 32.500 -0.474 0.000 0.718 268 K HN 0.558 nan 8.250 nan 0.000 0.442 269 L N -0.504 120.654 121.223 -0.109 0.000 2.083 269 L HA -0.075 4.249 4.340 -0.027 0.000 0.209 269 L C 1.992 178.877 176.870 0.026 0.000 1.083 269 L CA 1.831 56.665 54.840 -0.010 0.000 0.752 269 L CB -0.837 41.238 42.059 0.027 0.000 0.899 269 L HN 0.334 nan 8.230 nan 0.000 0.433 270 G N -0.388 108.433 108.800 0.034 0.000 2.491 270 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.218 270 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.218 270 G C 1.494 176.417 174.900 0.040 0.000 1.180 270 G CA 1.195 46.334 45.100 0.064 0.000 0.774 270 G HN 0.314 nan 8.290 nan 0.000 0.562 271 V N 1.624 121.550 119.914 0.019 0.000 2.287 271 V HA -0.124 3.980 4.120 -0.027 0.000 0.248 271 V C 3.165 179.289 176.094 0.050 0.000 1.053 271 V CA 2.178 64.475 62.300 -0.005 0.000 1.027 271 V CB -1.163 30.654 31.823 -0.009 0.000 0.646 271 V HN 0.475 nan 8.190 nan 0.000 0.447 272 G N 0.175 109.007 108.800 0.053 0.000 2.440 272 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.218 272 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.218 272 G C 1.757 176.701 174.900 0.073 0.000 1.154 272 G CA 1.755 46.902 45.100 0.079 0.000 0.767 272 G HN 0.591 nan 8.290 nan 0.000 0.552 273 T N -1.220 113.368 114.554 0.057 0.000 2.951 273 T HA 0.013 4.347 4.350 -0.027 0.000 0.268 273 T C 2.246 176.964 174.700 0.030 0.000 1.073 273 T CA 1.114 63.239 62.100 0.042 0.000 1.134 273 T CB -0.154 68.733 68.868 0.031 0.000 0.884 273 T HN 0.014 nan 8.240 nan 0.000 0.479 274 V N 1.903 121.840 119.914 0.039 0.000 2.358 274 V HA 0.035 4.139 4.120 -0.027 0.000 0.246 274 V C 3.055 179.167 176.094 0.030 0.000 1.047 274 V CA 1.793 64.108 62.300 0.025 0.000 1.035 274 V CB -1.365 30.494 31.823 0.061 0.000 0.658 274 V HN 0.666 nan 8.190 nan 0.000 0.452 275 G N -0.577 108.269 108.800 0.077 0.000 2.418 275 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.217 275 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.217 275 G C 1.845 176.781 174.900 0.061 0.000 1.158 275 G CA 1.195 46.348 45.100 0.089 0.000 0.771 275 G HN 0.515 nan 8.290 nan 0.000 0.545 276 S N 1.064 116.797 115.700 0.055 0.000 2.368 276 S HA 0.007 4.461 4.470 -0.027 0.000 0.225 276 S C 2.781 177.397 174.600 0.026 0.000 1.030 276 S CA 1.151 59.379 58.200 0.046 0.000 0.999 276 S CB -0.360 62.867 63.200 0.045 0.000 0.844 276 S HN 0.584 nan 8.310 nan 0.000 0.459 277 A N 1.837 124.658 122.820 0.002 0.000 1.902 277 A HA -0.121 4.183 4.320 -0.027 0.000 0.217 277 A C 2.038 179.599 177.584 -0.039 0.000 1.181 277 A CA 1.422 53.448 52.037 -0.019 0.000 0.623 277 A CB -0.424 18.547 19.000 -0.048 0.000 0.818 277 A HN 0.438 nan 8.150 nan 0.000 0.443 278 K N -0.947 119.406 120.400 -0.077 0.000 2.097 278 K HA -0.184 4.119 4.320 -0.027 0.000 0.206 278 K C 2.323 178.956 176.600 0.055 0.000 1.049 278 K CA 1.575 57.824 56.287 -0.064 0.000 0.933 278 K CB -0.136 32.341 32.500 -0.039 0.000 0.717 278 K HN 0.322 nan 8.250 nan 0.000 0.442 279 R N 1.285 121.819 120.500 0.057 0.000 2.075 279 R HA -0.032 4.291 4.340 -0.027 0.000 0.232 279 R C 1.944 178.294 176.300 0.084 0.000 1.126 279 R CA 1.662 57.807 56.100 0.076 0.000 0.963 279 R CB -0.670 29.669 30.300 0.065 0.000 0.858 279 R HN 0.180 nan 8.270 nan 0.000 0.435 280 A N -0.192 122.670 122.820 0.071 0.000 1.933 280 A HA -0.085 4.219 4.320 -0.027 0.000 0.218 280 A C 2.309 179.961 177.584 0.113 0.000 1.175 280 A CA 1.707 53.793 52.037 0.082 0.000 0.628 280 A CB -0.707 18.328 19.000 0.059 0.000 0.814 280 A HN 0.181 nan 8.150 nan 0.000 0.444 281 V N 0.044 120.024 119.914 0.110 0.000 2.343 281 V HA -0.288 3.816 4.120 -0.027 0.000 0.247 281 V C 2.549 178.738 176.094 0.159 0.000 1.051 281 V CA 2.420 64.807 62.300 0.145 0.000 1.036 281 V CB -0.690 31.238 31.823 0.175 0.000 0.654 281 V HN 0.820 nan 8.190 nan 0.000 0.451 282 E N 0.638 120.930 120.200 0.152 0.000 2.051 282 E HA -0.223 4.111 4.350 -0.027 0.000 0.192 282 E C 2.177 178.864 176.600 0.146 0.000 0.991 282 E CA 2.022 58.509 56.400 0.145 0.000 0.799 282 E CB -0.225 29.554 29.700 0.131 0.000 0.748 282 E HN 0.749 nan 8.360 nan 0.000 0.449 283 I N -1.346 119.319 120.570 0.158 0.000 2.546 283 I HA -0.084 4.070 4.170 -0.027 0.000 0.255 283 I C 2.054 178.333 176.117 0.270 0.000 1.163 283 I CA 0.938 62.359 61.300 0.201 0.000 1.457 283 I CB -0.106 38.012 38.000 0.197 0.000 1.092 283 I HN -0.057 nan 8.210 nan 0.000 0.434 284 S N 1.561 117.410 115.700 0.249 0.000 2.387 284 S HA 0.103 4.557 4.470 -0.027 0.000 0.226 284 S C 2.291 176.987 174.600 0.160 0.000 1.026 284 S CA 1.160 59.501 58.200 0.235 0.000 0.972 284 S CB -0.184 63.136 63.200 0.201 0.000 0.814 284 S HN 0.671 nan 8.310 nan 0.000 0.477 285 A N 1.362 124.266 122.820 0.141 0.000 1.929 285 A HA -0.092 4.212 4.320 -0.027 0.000 0.216 285 A C 2.072 179.701 177.584 0.075 0.000 1.176 285 A CA 1.055 53.153 52.037 0.102 0.000 0.628 285 A CB -0.498 18.564 19.000 0.105 0.000 0.816 285 A HN 0.487 nan 8.150 nan 0.000 0.444 286 Q N -1.946 117.913 119.800 0.099 0.000 2.084 286 Q HA -0.189 4.135 4.340 -0.027 0.000 0.202 286 Q C 1.989 178.020 176.000 0.051 0.000 0.978 286 Q CA 1.821 57.669 55.803 0.074 0.000 0.844 286 Q CB -0.337 28.463 28.738 0.103 0.000 0.898 286 Q HN 0.831 nan 8.270 nan 0.000 0.426 287 Y N 0.750 121.025 120.300 -0.042 0.000 2.145 287 Y HA -0.268 4.266 4.550 -0.027 0.000 0.286 287 Y C 2.257 178.070 175.900 -0.144 0.000 1.145 287 Y CA 1.385 59.398 58.100 -0.144 0.000 1.148 287 Y CB -0.233 37.972 38.460 -0.425 0.000 0.981 287 Y HN 0.118 nan 8.280 nan 0.000 0.507 288 A N 0.293 123.080 122.820 -0.055 0.000 1.940 288 A HA -0.282 4.022 4.320 -0.027 0.000 0.219 288 A C 1.936 179.423 177.584 -0.162 0.000 1.176 288 A CA 2.211 54.193 52.037 -0.093 0.000 0.631 288 A CB -1.062 17.942 19.000 0.006 0.000 0.814 288 A HN 0.727 nan 8.150 nan 0.000 0.446 289 N N -1.241 117.384 118.700 -0.126 0.000 2.309 289 N HA -0.150 4.574 4.740 -0.027 0.000 0.182 289 N C 2.009 177.418 175.510 -0.169 0.000 1.018 289 N CA 1.053 54.028 53.050 -0.124 0.000 0.876 289 N CB -0.056 38.388 38.487 -0.072 0.000 0.972 289 N HN 0.728 nan 8.380 nan 0.000 0.434 290 Q N 1.079 120.734 119.800 -0.242 0.000 2.134 290 Q HA -0.009 4.315 4.340 -0.027 0.000 0.195 290 Q C 0.468 176.264 176.000 -0.341 0.000 0.958 290 Q CA 0.396 56.041 55.803 -0.265 0.000 0.840 290 Q CB 0.309 28.879 28.738 -0.280 0.000 0.918 290 Q HN 0.023 nan 8.270 nan 0.000 0.467 291 R N 2.181 122.358 120.500 -0.539 0.000 2.316 291 R HA 0.086 4.410 4.340 -0.027 0.000 0.314 291 R C -1.045 175.098 176.300 -0.261 0.000 1.069 291 R CA 0.273 56.068 56.100 -0.508 0.000 0.959 291 R CB 0.494 30.278 30.300 -0.860 0.000 0.987 291 R HN 0.166 nan 8.270 nan 0.000 0.446 292 Q N 3.380 123.080 119.800 -0.168 0.000 2.245 292 Q HA 0.358 4.682 4.340 -0.027 0.000 0.256 292 Q C -0.619 175.367 176.000 -0.024 0.000 0.942 292 Q CA -0.924 54.825 55.803 -0.091 0.000 0.896 292 Q CB 2.247 30.939 28.738 -0.077 0.000 1.272 292 Q HN 0.504 nan 8.270 nan 0.000 0.442 293 Q N 0.984 120.826 119.800 0.070 0.000 2.379 293 Q HA 0.298 4.621 4.340 -0.027 0.000 0.278 293 Q C -0.769 175.391 176.000 0.266 0.000 1.068 293 Q CA -0.717 55.124 55.803 0.064 0.000 0.816 293 Q CB 1.650 30.478 28.738 0.151 0.000 1.387 293 Q HN 0.687 nan 8.270 nan 0.000 0.413 294 F N 1.147 121.188 119.950 0.151 0.000 3.090 294 F HA -0.307 4.201 4.527 -0.031 0.000 0.282 294 F C 0.725 176.596 175.800 0.119 0.000 0.923 294 F CA 0.912 58.998 58.000 0.143 0.000 0.977 294 F CB -1.141 37.974 39.000 0.191 0.000 0.954 294 F HN 0.590 nan 8.300 nan 0.000 0.695 295 K N -1.448 119.040 120.400 0.146 0.000 3.281 295 K HA -0.238 4.066 4.320 -0.027 0.000 0.295 295 K C 0.271 176.905 176.600 0.056 0.000 1.233 295 K CA 1.474 57.810 56.287 0.082 0.000 0.866 295 K CB -1.546 31.002 32.500 0.080 0.000 1.265 295 K HN 0.887 nan 8.250 nan 0.000 0.482 296 Q N -2.106 117.720 119.800 0.042 0.000 2.482 296 Q HA 0.551 4.875 4.340 -0.027 0.000 0.286 296 Q C -3.211 172.683 176.000 -0.175 0.000 1.007 296 Q CA -2.343 53.417 55.803 -0.072 0.000 0.801 296 Q CB 2.426 31.105 28.738 -0.099 0.000 1.455 296 Q HN -0.262 nan 8.270 nan 0.000 0.398 297 P HA 0.025 nan 4.420 nan 0.000 0.264 297 P C 0.815 177.856 177.300 -0.433 0.000 1.193 297 P CA 0.071 63.019 63.100 -0.252 0.000 0.763 297 P CB 0.289 31.869 31.700 -0.201 0.000 0.810 298 I N 0.855 121.216 120.570 -0.348 0.000 2.700 298 I HA -0.194 3.960 4.170 -0.027 0.000 0.261 298 I C 1.691 177.633 176.117 -0.293 0.000 1.219 298 I CA 1.362 62.438 61.300 -0.374 0.000 1.463 298 I CB -0.874 37.168 38.000 0.069 0.000 1.092 298 I HN 0.193 nan 8.210 nan 0.000 0.452 299 A N 1.933 124.624 122.820 -0.216 0.000 2.032 299 A HA -0.188 4.116 4.320 -0.027 0.000 0.221 299 A C 2.183 179.674 177.584 -0.155 0.000 1.165 299 A CA 1.500 53.460 52.037 -0.130 0.000 0.645 299 A CB -0.511 18.428 19.000 -0.100 0.000 0.807 299 A HN 0.405 nan 8.150 nan 0.000 0.453 300 R N -0.840 119.469 120.500 -0.318 0.000 2.235 300 R HA 0.127 4.451 4.340 -0.027 0.000 0.213 300 R C -0.208 176.028 176.300 -0.108 0.000 1.059 300 R CA -0.190 55.762 56.100 -0.246 0.000 0.997 300 R CB -0.978 29.142 30.300 -0.300 0.000 0.884 300 R HN 0.599 nan 8.270 nan 0.000 0.462 301 F N 1.479 121.443 119.950 0.022 0.000 2.445 301 F HA 0.169 4.681 4.527 -0.024 0.000 0.359 301 F C -1.035 174.778 175.800 0.023 0.000 1.101 301 F CA -2.503 55.507 58.000 0.018 0.000 1.177 301 F CB 1.044 40.059 39.000 0.025 0.000 1.110 301 F HN -0.160 nan 8.300 nan 0.000 0.522 302 P HA -0.225 nan 4.420 nan 0.000 0.217 302 P C 1.737 179.110 177.300 0.121 0.000 1.151 302 P CA 1.459 64.635 63.100 0.126 0.000 0.849 302 P CB 0.182 31.935 31.700 0.089 0.000 0.787 303 L N -1.605 119.694 121.223 0.127 0.000 2.093 303 L HA -0.140 4.184 4.340 -0.027 0.000 0.208 303 L C 2.241 179.188 176.870 0.128 0.000 1.085 303 L CA 1.101 56.005 54.840 0.105 0.000 0.755 303 L CB -0.711 41.392 42.059 0.072 0.000 0.904 303 L HN -0.008 nan 8.230 nan 0.000 0.435 304 I N -0.202 120.468 120.570 0.166 0.000 2.252 304 I HA -0.261 3.893 4.170 -0.027 0.000 0.245 304 I C 2.514 178.707 176.117 0.126 0.000 1.102 304 I CA 1.434 62.826 61.300 0.153 0.000 1.385 304 I CB -0.937 37.169 38.000 0.177 0.000 1.064 304 I HN 0.399 nan 8.210 nan 0.000 0.414 305 Q N 0.259 120.129 119.800 0.117 0.000 2.124 305 Q HA -0.250 4.074 4.340 -0.027 0.000 0.202 305 Q C 2.153 178.223 176.000 0.116 0.000 0.977 305 Q CA 1.632 57.497 55.803 0.103 0.000 0.850 305 Q CB -0.162 28.627 28.738 0.085 0.000 0.901 305 Q HN 0.517 nan 8.270 nan 0.000 0.429 306 E N 1.149 121.420 120.200 0.118 0.000 2.106 306 E HA -0.199 4.135 4.350 -0.027 0.000 0.192 306 E C 1.631 178.325 176.600 0.157 0.000 0.984 306 E CA 0.902 57.378 56.400 0.126 0.000 0.806 306 E CB 0.189 29.955 29.700 0.110 0.000 0.750 306 E HN 0.225 nan 8.360 nan 0.000 0.458 307 K N 0.317 120.809 120.400 0.153 0.000 2.026 307 K HA -0.133 4.171 4.320 -0.027 0.000 0.208 307 K C 2.337 179.050 176.600 0.189 0.000 1.048 307 K CA 1.341 57.730 56.287 0.171 0.000 0.929 307 K CB -0.171 32.401 32.500 0.119 0.000 0.713 307 K HN 0.188 nan 8.250 nan 0.000 0.439 308 L N 0.489 121.809 121.223 0.161 0.000 2.046 308 L HA -0.199 4.125 4.340 -0.027 0.000 0.208 308 L C 2.593 179.583 176.870 0.201 0.000 1.077 308 L CA 1.172 56.114 54.840 0.170 0.000 0.747 308 L CB -0.556 41.590 42.059 0.146 0.000 0.896 308 L HN 0.243 nan 8.230 nan 0.000 0.432 309 A N -0.484 122.452 122.820 0.194 0.000 1.930 309 A HA -0.096 4.208 4.320 -0.027 0.000 0.217 309 A C 1.300 179.022 177.584 0.231 0.000 1.175 309 A CA 0.858 53.025 52.037 0.217 0.000 0.627 309 A CB -0.483 18.625 19.000 0.179 0.000 0.815 309 A HN 0.381 nan 8.150 nan 0.000 0.443 313 A N 0.879 123.675 122.820 -0.040 0.000 1.898 313 A HA -0.024 4.280 4.320 -0.027 0.000 0.216 313 A C 1.915 179.511 177.584 0.020 0.000 1.181 313 A CA 1.940 53.946 52.037 -0.052 0.000 0.620 313 A CB -0.510 18.645 19.000 0.259 0.000 0.819 313 A HN 0.494 nan 8.150 nan 0.000 0.442 314 K N -0.738 119.718 120.400 0.094 0.000 2.063 314 K HA -0.109 4.194 4.320 -0.027 0.000 0.208 314 K C 2.054 178.632 176.600 -0.037 0.000 1.048 314 K CA 1.790 58.115 56.287 0.062 0.000 0.928 314 K CB -0.455 32.066 32.500 0.035 0.000 0.713 314 K HN 0.452 nan 8.250 nan 0.000 0.442 315 T N 0.491 115.005 114.554 -0.067 0.000 2.788 315 T HA -0.183 4.150 4.350 -0.027 0.000 0.268 315 T C 1.532 176.143 174.700 -0.147 0.000 1.044 315 T CA 1.170 63.169 62.100 -0.167 0.000 1.139 315 T CB -0.376 68.276 68.868 -0.361 0.000 0.867 315 T HN 0.254 nan 8.240 nan 0.000 0.454 316 Y N 2.152 122.325 120.300 -0.212 0.000 2.128 316 Y HA -0.094 4.440 4.550 -0.027 0.000 0.284 316 Y C 2.516 178.322 175.900 -0.157 0.000 1.154 316 Y CA 0.963 58.996 58.100 -0.111 0.000 1.149 316 Y CB -0.768 37.503 38.460 -0.315 0.000 0.976 316 Y HN 0.184 nan 8.280 nan 0.000 0.505 317 A N 0.134 122.784 122.820 -0.283 0.000 1.933 317 A HA -0.070 4.234 4.320 -0.027 0.000 0.218 317 A C 2.413 179.818 177.584 -0.299 0.000 1.175 317 A CA 1.836 53.548 52.037 -0.541 0.000 0.628 317 A CB -1.413 16.855 19.000 -1.221 0.000 0.814 317 A HN 0.581 nan 8.150 nan 0.000 0.444 318 A N -0.425 122.413 122.820 0.029 0.000 1.873 318 A HA -0.143 4.161 4.320 -0.027 0.000 0.215 318 A C 2.053 179.634 177.584 -0.006 0.000 1.186 318 A CA 1.652 53.792 52.037 0.172 0.000 0.616 318 A CB -0.556 18.559 19.000 0.191 0.000 0.823 318 A HN 0.636 nan 8.150 nan 0.000 0.442 319 E N 0.189 120.361 120.200 -0.047 0.000 2.085 319 E HA -0.163 4.171 4.350 -0.027 0.000 0.194 319 E C 2.087 178.685 176.600 -0.004 0.000 0.994 319 E CA 1.501 57.925 56.400 0.040 0.000 0.801 319 E CB -0.071 29.669 29.700 0.066 0.000 0.743 319 E HN 0.583 nan 8.360 nan 0.000 0.453 320 S N 0.430 115.975 115.700 -0.258 0.000 2.355 320 S HA -0.161 4.293 4.470 -0.027 0.000 0.222 320 S C 2.207 176.638 174.600 -0.281 0.000 1.031 320 S CA 1.373 59.369 58.200 -0.339 0.000 0.993 320 S CB -0.270 62.570 63.200 -0.600 0.000 0.859 320 S HN 0.448 nan 8.310 nan 0.000 0.453 321 S N 1.385 116.871 115.700 -0.356 0.000 2.406 321 S HA 0.014 4.468 4.470 -0.027 0.000 0.228 321 S C 1.868 176.354 174.600 -0.190 0.000 1.020 321 S CA 0.765 58.689 58.200 -0.459 0.000 0.965 321 S CB -0.677 62.130 63.200 -0.655 0.000 0.798 321 S HN 0.269 nan 8.310 nan 0.000 0.488 322 V N 0.726 120.586 119.914 -0.090 0.000 2.307 322 V HA -0.114 3.990 4.120 -0.027 0.000 0.245 322 V C 2.208 178.218 176.094 -0.141 0.000 1.045 322 V CA 1.688 63.941 62.300 -0.079 0.000 1.024 322 V CB -0.947 30.814 31.823 -0.103 0.000 0.651 322 V HN 0.511 nan 8.190 nan 0.000 0.449 323 Y N 0.069 120.404 120.300 0.059 0.000 2.352 323 Y HA -0.155 4.379 4.550 -0.027 0.000 0.292 323 Y C 2.648 178.642 175.900 0.157 0.000 1.136 323 Y CA 1.638 59.830 58.100 0.154 0.000 1.227 323 Y CB -0.255 38.318 38.460 0.189 0.000 0.991 323 Y HN 0.108 nan 8.280 nan 0.000 0.545 324 R N -0.031 120.546 120.500 0.129 0.000 2.080 324 R HA -0.180 4.143 4.340 -0.027 0.000 0.236 324 R C 1.952 178.260 176.300 0.013 0.000 1.137 324 R CA 2.240 58.374 56.100 0.056 0.000 0.943 324 R CB -0.521 29.712 30.300 -0.112 0.000 0.846 324 R HN 0.184 nan 8.270 nan 0.000 0.431 325 T N 0.393 114.938 114.554 -0.015 0.000 2.708 325 T HA -0.107 4.227 4.350 -0.027 0.000 0.266 325 T C 1.846 176.396 174.700 -0.250 0.000 1.037 325 T CA 1.496 63.521 62.100 -0.125 0.000 1.146 325 T CB -0.188 68.636 68.868 -0.074 0.000 0.865 325 T HN 0.060 nan 8.240 nan 0.000 0.435 326 V N 1.471 121.259 119.914 -0.209 0.000 2.332 326 V HA -0.134 3.970 4.120 -0.027 0.000 0.248 326 V C 2.863 178.825 176.094 -0.220 0.000 1.055 326 V CA 1.978 64.137 62.300 -0.235 0.000 1.038 326 V CB -1.381 30.382 31.823 -0.100 0.000 0.651 326 V HN 0.610 nan 8.190 nan 0.000 0.450 327 G N -0.260 108.430 108.800 -0.184 0.000 2.418 327 G HA2 -0.211 3.733 3.960 -0.027 0.000 0.217 327 G HA3 -0.211 3.733 3.960 -0.027 0.000 0.217 327 G C 1.585 176.348 174.900 -0.229 0.000 1.158 327 G CA 0.967 45.869 45.100 -0.329 0.000 0.771 327 G HN 0.470 nan 8.290 nan 0.000 0.545 328 L N -0.626 120.438 121.223 -0.265 0.000 2.012 328 L HA -0.050 4.274 4.340 -0.027 0.000 0.210 328 L C 2.570 179.263 176.870 -0.296 0.000 1.073 328 L CA 0.976 55.534 54.840 -0.471 0.000 0.748 328 L CB -0.544 40.841 42.059 -1.123 0.000 0.891 328 L HN 0.148 nan 8.230 nan 0.000 0.431 329 F N 1.593 121.293 119.950 -0.417 0.000 2.043 329 F HA -0.297 4.213 4.527 -0.027 0.000 0.297 329 F C 2.579 178.303 175.800 -0.126 0.000 1.121 329 F CA 2.215 60.107 58.000 -0.180 0.000 1.199 329 F CB -0.639 38.200 39.000 -0.267 0.000 0.968 329 F HN 0.121 nan 8.300 nan 0.000 0.478 330 E N 0.104 120.196 120.200 -0.180 0.000 2.097 330 E HA -0.176 4.158 4.350 -0.027 0.000 0.196 330 E C 2.239 178.755 176.600 -0.141 0.000 1.000 330 E CA 1.938 58.170 56.400 -0.280 0.000 0.804 330 E CB -0.463 29.016 29.700 -0.368 0.000 0.740 330 E HN 0.358 nan 8.360 nan 0.000 0.454 331 S N 0.016 115.666 115.700 -0.084 0.000 2.368 331 S HA -0.063 4.391 4.470 -0.027 0.000 0.225 331 S C 1.139 175.768 174.600 0.047 0.000 1.030 331 S CA 0.632 58.824 58.200 -0.013 0.000 0.999 331 S CB -0.209 62.995 63.200 0.008 0.000 0.844 331 S HN 0.210 nan 8.310 nan 0.000 0.459 335 T N 3.047 117.611 114.554 0.017 0.000 2.857 335 T HA 0.227 4.561 4.350 -0.027 0.000 0.266 335 T C 0.689 175.398 174.700 0.015 0.000 1.048 335 T CA 0.714 62.827 62.100 0.021 0.000 1.139 335 T CB -0.230 68.657 68.868 0.032 0.000 0.874 335 T HN 0.265 nan 8.240 nan 0.000 0.455 336 L N 2.845 124.077 121.223 0.014 0.000 2.485 336 L HA 0.164 4.488 4.340 -0.027 0.000 0.275 336 L C 1.088 177.960 176.870 0.004 0.000 1.207 336 L CA -0.668 54.179 54.840 0.011 0.000 0.855 336 L CB 0.110 42.177 42.059 0.014 0.000 1.114 336 L HN 0.266 nan 8.230 nan 0.000 0.485 337 S N 1.422 117.124 115.700 0.004 0.000 2.596 337 S HA 0.065 4.519 4.470 -0.027 0.000 0.260 337 S C 0.920 175.518 174.600 -0.003 0.000 1.336 337 S CA -0.695 57.505 58.200 0.000 0.000 0.993 337 S CB 1.032 64.233 63.200 0.001 0.000 0.923 337 S HN 0.614 nan 8.310 nan 0.000 0.567 338 E N 1.109 121.305 120.200 -0.007 0.000 2.153 338 E HA -0.157 4.177 4.350 -0.027 0.000 0.194 338 E C 1.838 178.434 176.600 -0.006 0.000 0.988 338 E CA 1.427 57.821 56.400 -0.011 0.000 0.811 338 E CB -0.235 29.454 29.700 -0.018 0.000 0.746 338 E HN 0.801 nan 8.360 nan 0.000 0.466 339 E N 0.587 120.786 120.200 -0.002 0.000 2.107 339 E HA -0.123 4.211 4.350 -0.027 0.000 0.191 339 E C 1.997 178.604 176.600 0.011 0.000 0.982 339 E CA 0.529 56.932 56.400 0.005 0.000 0.809 339 E CB 0.001 29.703 29.700 0.003 0.000 0.756 339 E HN 0.303 nan 8.360 nan 0.000 0.459 340 E N 0.502 120.706 120.200 0.008 0.000 2.051 340 E HA -0.165 4.169 4.350 -0.027 0.000 0.192 340 E C 2.188 178.793 176.600 0.008 0.000 0.991 340 E CA 1.157 57.562 56.400 0.008 0.000 0.799 340 E CB 0.053 29.758 29.700 0.009 0.000 0.748 340 E HN 0.028 nan 8.360 nan 0.000 0.449 341 V N 1.507 121.427 119.914 0.009 0.000 2.332 341 V HA -0.295 3.809 4.120 -0.027 0.000 0.248 341 V C 2.236 178.348 176.094 0.030 0.000 1.055 341 V CA 1.705 64.011 62.300 0.011 0.000 1.038 341 V CB -0.417 31.407 31.823 0.002 0.000 0.651 341 V HN 0.206 nan 8.190 nan 0.000 0.450 342 K N -0.381 120.048 120.400 0.048 0.000 2.026 342 K HA -0.207 4.097 4.320 -0.027 0.000 0.208 342 K C 1.925 178.587 176.600 0.103 0.000 1.048 342 K CA 1.737 58.093 56.287 0.116 0.000 0.929 342 K CB -0.308 32.245 32.500 0.089 0.000 0.713 342 K HN 0.452 nan 8.250 nan 0.000 0.439 343 D N -1.100 119.325 120.400 0.041 0.000 2.264 343 D HA -0.063 4.561 4.640 -0.027 0.000 0.208 343 D C 1.369 177.633 176.300 -0.060 0.000 0.966 343 D CA 1.272 55.274 54.000 0.004 0.000 0.864 343 D CB 0.368 41.169 40.800 0.001 0.000 0.933 343 D HN 0.509 nan 8.370 nan 0.000 0.499 344 G N 1.206 109.964 108.800 -0.071 0.000 2.417 344 G HA2 -0.423 3.521 3.960 -0.027 0.000 0.233 344 G HA3 -0.423 3.521 3.960 -0.027 0.000 0.233 344 G C 1.246 176.014 174.900 -0.221 0.000 1.103 344 G CA 0.715 45.722 45.100 -0.156 0.000 0.647 344 G HN 0.396 nan 8.290 nan 0.000 0.512 345 K N 1.283 121.561 120.400 -0.203 0.000 2.074 345 K HA 0.075 4.379 4.320 -0.027 0.000 0.209 345 K C 2.780 179.332 176.600 -0.079 0.000 1.048 345 K CA 2.198 58.383 56.287 -0.171 0.000 0.926 345 K CB -0.428 32.034 32.500 -0.064 0.000 0.713 345 K HN 0.809 nan 8.250 nan 0.000 0.444 346 A N 0.504 123.301 122.820 -0.038 0.000 2.066 346 A HA -0.037 4.267 4.320 -0.027 0.000 0.218 346 A C 2.141 179.748 177.584 0.040 0.000 1.157 346 A CA 1.072 53.111 52.037 0.005 0.000 0.670 346 A CB -0.214 18.793 19.000 0.012 0.000 0.804 346 A HN 0.176 nan 8.150 nan 0.000 0.453 347 V N -0.199 119.733 119.914 0.031 0.000 2.323 347 V HA -0.204 3.900 4.120 -0.027 0.000 0.244 347 V C 3.055 179.237 176.094 0.147 0.000 1.041 347 V CA 1.765 64.143 62.300 0.130 0.000 1.025 347 V CB -1.219 30.656 31.823 0.087 0.000 0.656 347 V HN 0.581 nan 8.190 nan 0.000 0.451 348 A N 0.279 123.096 122.820 -0.005 0.000 1.883 348 A HA -0.199 4.105 4.320 -0.027 0.000 0.217 348 A C 2.432 180.016 177.584 -0.001 0.000 1.186 348 A CA 2.358 54.384 52.037 -0.020 0.000 0.624 348 A CB -0.902 18.050 19.000 -0.079 0.000 0.822 348 A HN 0.590 nan 8.150 nan 0.000 0.444 349 A N -0.711 122.116 122.820 0.012 0.000 1.940 349 A HA -0.082 4.222 4.320 -0.027 0.000 0.219 349 A C 2.406 179.985 177.584 -0.010 0.000 1.176 349 A CA 2.079 54.118 52.037 0.003 0.000 0.631 349 A CB -0.830 18.176 19.000 0.011 0.000 0.814 349 A HN 0.465 nan 8.150 nan 0.000 0.446 350 S N -0.946 114.794 115.700 0.066 0.000 2.423 350 S HA -0.095 4.359 4.470 -0.027 0.000 0.231 350 S C 1.752 176.383 174.600 0.053 0.000 1.014 350 S CA 1.385 59.685 58.200 0.166 0.000 0.965 350 S CB -0.241 63.198 63.200 0.397 0.000 0.785 350 S HN 0.564 nan 8.310 nan 0.000 0.495 351 I N 1.393 121.771 120.570 -0.320 0.000 2.731 351 I HA 0.226 4.380 4.170 -0.027 0.000 0.260 351 I C 2.155 178.140 176.117 -0.221 0.000 1.138 351 I CA 0.521 61.468 61.300 -0.588 0.000 1.461 351 I CB -0.681 36.591 38.000 -1.214 0.000 1.128 351 I HN 0.147 nan 8.210 nan 0.000 0.438 352 A N 0.196 122.922 122.820 -0.157 0.000 1.986 352 A HA -0.283 4.021 4.320 -0.027 0.000 0.220 352 A C 2.197 179.677 177.584 -0.173 0.000 1.171 352 A CA 2.037 54.009 52.037 -0.107 0.000 0.640 352 A CB -0.808 18.163 19.000 -0.048 0.000 0.811 352 A HN 0.542 nan 8.150 nan 0.000 0.451 353 E N -0.503 119.534 120.200 -0.272 0.000 2.118 353 E HA -0.192 4.142 4.350 -0.027 0.000 0.195 353 E C 0.555 176.771 176.600 -0.639 0.000 0.992 353 E CA 1.441 57.535 56.400 -0.511 0.000 0.804 353 E CB -0.446 28.805 29.700 -0.748 0.000 0.741 353 E HN 0.755 nan 8.360 nan 0.000 0.458 354 Y N -0.793 119.433 120.300 -0.123 0.000 2.746 354 Y HA 0.489 5.022 4.550 -0.027 0.000 0.312 354 Y C 1.532 177.350 175.900 -0.138 0.000 1.117 354 Y CA -0.045 57.979 58.100 -0.126 0.000 1.324 354 Y CB -0.063 38.325 38.460 -0.120 0.000 1.173 354 Y HN 0.113 nan 8.280 nan 0.000 0.529 355 A N 0.497 123.271 122.820 -0.076 0.000 1.917 355 A HA -0.213 4.091 4.320 -0.027 0.000 0.219 355 A C 2.118 179.649 177.584 -0.088 0.000 1.182 355 A CA 1.850 53.838 52.037 -0.081 0.000 0.633 355 A CB -0.580 18.349 19.000 -0.117 0.000 0.819 355 A HN 0.622 nan 8.150 nan 0.000 0.448 356 I N -0.739 119.748 120.570 -0.139 0.000 2.113 356 I HA -0.273 3.881 4.170 -0.027 0.000 0.238 356 I C 2.512 178.568 176.117 -0.101 0.000 1.070 356 I CA 1.878 63.084 61.300 -0.156 0.000 1.332 356 I CB -0.475 37.337 38.000 -0.314 0.000 1.044 356 I HN 0.307 nan 8.210 nan 0.000 0.402 357 E N 0.223 120.351 120.200 -0.119 0.000 2.118 357 E HA -0.207 4.127 4.350 -0.027 0.000 0.195 357 E C 2.228 178.788 176.600 -0.067 0.000 0.992 357 E CA 1.441 57.690 56.400 -0.252 0.000 0.804 357 E CB -0.447 29.104 29.700 -0.248 0.000 0.741 357 E HN 0.500 nan 8.360 nan 0.000 0.458 358 C N 0.045 119.346 119.300 0.002 0.000 2.432 358 C HA -0.115 4.328 4.460 -0.027 0.000 0.277 358 C C 2.801 177.826 174.990 0.059 0.000 1.249 358 C CA 1.093 60.154 59.018 0.072 0.000 1.725 358 C CB -0.908 26.887 27.740 0.092 0.000 2.028 358 C HN 0.391 nan 8.230 nan 0.000 0.477 359 S N 1.019 116.732 115.700 0.021 0.000 2.368 359 S HA -0.059 4.395 4.470 -0.027 0.000 0.224 359 S C 1.738 176.374 174.600 0.060 0.000 1.029 359 S CA 1.154 59.372 58.200 0.030 0.000 0.988 359 S CB -0.383 62.818 63.200 0.003 0.000 0.838 359 S HN 0.548 nan 8.310 nan 0.000 0.462 360 L N 1.786 123.038 121.223 0.048 0.000 2.013 360 L HA -0.197 4.127 4.340 -0.027 0.000 0.212 360 L C 2.233 179.201 176.870 0.164 0.000 1.073 360 L CA 1.136 56.033 54.840 0.096 0.000 0.753 360 L CB -0.881 41.194 42.059 0.027 0.000 0.890 360 L HN 0.271 nan 8.230 nan 0.000 0.432 361 N N -0.056 118.732 118.700 0.148 0.000 2.166 361 N HA -0.190 4.534 4.740 -0.027 0.000 0.186 361 N C 1.826 177.439 175.510 0.173 0.000 1.019 361 N CA 1.030 54.189 53.050 0.181 0.000 0.856 361 N CB -0.264 38.316 38.487 0.154 0.000 0.993 361 N HN 0.237 nan 8.380 nan 0.000 0.426 362 K N 1.317 121.795 120.400 0.129 0.000 2.025 362 K HA -0.020 4.284 4.320 -0.027 0.000 0.207 362 K C 1.848 178.512 176.600 0.106 0.000 1.049 362 K CA 0.787 57.136 56.287 0.102 0.000 0.933 362 K CB -0.339 32.206 32.500 0.074 0.000 0.714 362 K HN -0.035 nan 8.250 nan 0.000 0.438 363 V N 1.158 121.143 119.914 0.118 0.000 2.307 363 V HA -0.220 3.884 4.120 -0.027 0.000 0.245 363 V C 2.302 178.481 176.094 0.142 0.000 1.045 363 V CA 1.934 64.301 62.300 0.111 0.000 1.024 363 V CB -0.641 31.249 31.823 0.113 0.000 0.651 363 V HN 0.239 nan 8.190 nan 0.000 0.449 364 F N 1.774 121.761 119.950 0.062 0.000 2.102 364 F HA -0.020 4.492 4.527 -0.025 0.000 0.298 364 F C 2.256 178.085 175.800 0.049 0.000 1.105 364 F CA 1.742 59.783 58.000 0.068 0.000 1.239 364 F CB -0.823 38.228 39.000 0.085 0.000 0.991 364 F HN 0.142 nan 8.300 nan 0.000 0.474 365 G N -0.482 108.432 108.800 0.190 0.000 2.446 365 G HA2 -0.352 3.592 3.960 -0.027 0.000 0.217 365 G HA3 -0.352 3.592 3.960 -0.027 0.000 0.217 365 G C 1.764 176.656 174.900 -0.013 0.000 1.168 365 G CA 1.341 46.479 45.100 0.064 0.000 0.771 365 G HN 0.516 nan 8.290 nan 0.000 0.551 366 S N 0.615 116.320 115.700 0.009 0.000 2.382 366 S HA -0.082 4.372 4.470 -0.027 0.000 0.228 366 S C 2.003 176.575 174.600 -0.047 0.000 1.027 366 S CA 1.716 59.909 58.200 -0.012 0.000 0.991 366 S CB -0.359 62.843 63.200 0.004 0.000 0.823 366 S HN 0.592 nan 8.310 nan 0.000 0.469 367 E N 0.708 120.865 120.200 -0.073 0.000 2.152 367 E HA -0.013 4.321 4.350 -0.027 0.000 0.192 367 E C 2.151 178.684 176.600 -0.113 0.000 0.983 367 E CA 0.971 57.319 56.400 -0.088 0.000 0.818 367 E CB -0.286 29.363 29.700 -0.085 0.000 0.758 367 E HN 0.398 nan 8.360 nan 0.000 0.467 368 V N 1.570 121.346 119.914 -0.230 0.000 2.295 368 V HA -0.242 3.862 4.120 -0.027 0.000 0.246 368 V C 2.302 178.389 176.094 -0.012 0.000 1.049 368 V CA 1.398 63.593 62.300 -0.175 0.000 1.024 368 V CB -0.349 31.290 31.823 -0.307 0.000 0.648 368 V HN 0.228 nan 8.190 nan 0.000 0.447 369 L N 0.570 121.774 121.223 -0.032 0.000 2.046 369 L HA -0.202 4.122 4.340 -0.027 0.000 0.208 369 L C 2.281 179.148 176.870 -0.004 0.000 1.077 369 L CA 2.350 57.186 54.840 -0.007 0.000 0.747 369 L CB -1.009 41.040 42.059 -0.016 0.000 0.896 369 L HN 0.470 nan 8.230 nan 0.000 0.432 370 D N -1.657 118.732 120.400 -0.019 0.000 2.123 370 D HA -0.325 4.299 4.640 -0.027 0.000 0.196 370 D C 2.112 178.430 176.300 0.029 0.000 0.992 370 D CA 1.750 55.729 54.000 -0.035 0.000 0.833 370 D CB -0.186 40.589 40.800 -0.042 0.000 0.954 370 D HN 0.536 nan 8.370 nan 0.000 0.455 371 Y N 1.361 121.643 120.300 -0.030 0.000 2.163 371 Y HA -0.161 4.373 4.550 -0.026 0.000 0.288 371 Y C 2.508 178.429 175.900 0.035 0.000 1.136 371 Y CA 2.311 60.416 58.100 0.007 0.000 1.147 371 Y CB -0.609 37.847 38.460 -0.006 0.000 0.987 371 Y HN -0.079 nan 8.280 nan 0.000 0.509 372 T N 0.189 114.773 114.554 0.050 0.000 2.821 372 T HA -0.160 4.174 4.350 -0.027 0.000 0.267 372 T C 2.028 176.709 174.700 -0.031 0.000 1.046 372 T CA 1.805 63.903 62.100 -0.003 0.000 1.139 372 T CB -0.770 68.147 68.868 0.081 0.000 0.871 372 T HN 0.428 nan 8.240 nan 0.000 0.454 373 V N 0.529 120.443 119.914 0.001 0.000 2.591 373 V HA -0.039 4.065 4.120 -0.027 0.000 0.249 373 V C 2.054 178.223 176.094 0.126 0.000 1.053 373 V CA 1.966 64.302 62.300 0.059 0.000 1.068 373 V CB -0.773 31.090 31.823 0.066 0.000 0.689 373 V HN 0.312 nan 8.190 nan 0.000 0.462 374 D N 0.243 120.693 120.400 0.083 0.000 2.123 374 D HA -0.156 4.468 4.640 -0.027 0.000 0.200 374 D C 2.166 178.435 176.300 -0.050 0.000 0.976 374 D CA 1.203 55.282 54.000 0.131 0.000 0.831 374 D CB -0.021 40.830 40.800 0.085 0.000 0.974 374 D HN 0.400 nan 8.370 nan 0.000 0.469 375 E N -0.239 119.832 120.200 -0.215 0.000 2.152 375 E HA -0.002 4.332 4.350 -0.027 0.000 0.192 375 E C 2.167 178.745 176.600 -0.036 0.000 0.983 375 E CA 0.898 57.182 56.400 -0.193 0.000 0.818 375 E CB -0.626 28.849 29.700 -0.376 0.000 0.758 375 E HN 0.419 nan 8.360 nan 0.000 0.467 376 G N 0.821 109.622 108.800 0.002 0.000 2.422 376 G HA2 -0.210 3.734 3.960 -0.027 0.000 0.218 376 G HA3 -0.210 3.734 3.960 -0.027 0.000 0.218 376 G C 1.822 176.795 174.900 0.121 0.000 1.146 376 G CA 0.825 45.986 45.100 0.102 0.000 0.769 376 G HN 0.197 nan 8.290 nan 0.000 0.547 377 V N 0.359 120.280 119.914 0.012 0.000 2.343 377 V HA -0.199 3.905 4.120 -0.027 0.000 0.247 377 V C 2.798 178.893 176.094 0.000 0.000 1.051 377 V CA 2.241 64.509 62.300 -0.054 0.000 1.036 377 V CB -0.272 31.450 31.823 -0.169 0.000 0.654 377 V HN 0.403 nan 8.190 nan 0.000 0.451 378 Q N 0.013 119.811 119.800 -0.002 0.000 2.124 378 Q HA -0.137 4.187 4.340 -0.027 0.000 0.202 378 Q C 1.903 177.940 176.000 0.062 0.000 0.977 378 Q CA 1.857 57.664 55.803 0.007 0.000 0.850 378 Q CB -0.427 28.308 28.738 -0.005 0.000 0.901 378 Q HN 0.661 nan 8.270 nan 0.000 0.429 379 I N -0.500 120.128 120.570 0.096 0.000 2.361 379 I HA -0.256 3.898 4.170 -0.027 0.000 0.251 379 I C 1.420 177.595 176.117 0.096 0.000 1.133 379 I CA 1.082 62.454 61.300 0.121 0.000 1.413 379 I CB -0.129 37.949 38.000 0.130 0.000 1.073 379 I HN 0.294 nan 8.210 nan 0.000 0.424 380 H N 0.430 119.446 119.070 -0.090 0.000 2.529 380 H HA 0.146 4.685 4.556 -0.029 0.000 0.277 380 H C 1.492 176.780 175.328 -0.066 0.000 0.999 380 H CA 0.601 56.440 56.048 -0.349 0.000 1.256 380 H CB -0.324 29.126 29.762 -0.520 0.000 1.402 380 H HN 0.385 nan 8.280 nan 0.000 0.566 381 G N -0.217 108.634 108.800 0.086 0.000 2.547 381 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.271 381 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.271 381 G C 1.601 176.476 174.900 -0.041 0.000 1.209 381 G CA 0.184 45.313 45.100 0.048 0.000 0.959 381 G HN 0.558 nan 8.290 nan 0.000 0.563 382 G N -1.346 107.370 108.800 -0.140 0.000 2.470 382 G HA2 0.038 3.982 3.960 -0.027 0.000 0.220 382 G HA3 0.038 3.982 3.960 -0.027 0.000 0.220 382 G C 1.481 176.200 174.900 -0.300 0.000 1.121 382 G CA 1.845 46.791 45.100 -0.257 0.000 0.766 382 G HN 0.668 nan 8.290 nan 0.000 0.553 383 Y N 0.884 121.060 120.300 -0.205 0.000 2.421 383 Y HA 0.050 4.587 4.550 -0.022 0.000 0.292 383 Y C 2.865 178.490 175.900 -0.459 0.000 1.136 383 Y CA 0.506 58.311 58.100 -0.492 0.000 1.255 383 Y CB -0.387 37.521 38.460 -0.921 0.000 0.991 383 Y HN 0.196 nan 8.280 nan 0.000 0.552 384 G N -1.079 107.635 108.800 -0.143 0.000 2.559 384 G HA2 -0.146 3.798 3.960 -0.027 0.000 0.216 384 G HA3 -0.146 3.798 3.960 -0.027 0.000 0.216 384 G C 0.300 175.172 174.900 -0.046 0.000 1.126 384 G CA 0.077 45.084 45.100 -0.155 0.000 0.778 384 G HN 0.299 nan 8.290 nan 0.000 0.543 388 E N 0.135 120.360 120.200 0.042 0.000 2.511 388 E HA 0.043 4.377 4.350 -0.027 0.000 0.196 388 E C -0.527 175.949 176.600 -0.207 0.000 1.066 388 E CA 0.312 56.668 56.400 -0.073 0.000 0.871 388 E CB -0.521 29.120 29.700 -0.097 0.000 0.863 388 E HN 0.706 nan 8.360 nan 0.000 0.520 389 Y N 1.042 121.326 120.300 -0.027 0.000 2.341 389 Y HA 0.168 4.704 4.550 -0.024 0.000 0.337 389 Y C 1.682 177.528 175.900 -0.090 0.000 1.014 389 Y CA -0.733 57.335 58.100 -0.053 0.000 1.111 389 Y CB 1.693 40.108 38.460 -0.075 0.000 1.194 389 Y HN -0.101 nan 8.280 nan 0.000 0.462 390 E N 2.064 122.280 120.200 0.026 0.000 2.130 390 E HA -0.263 4.071 4.350 -0.027 0.000 0.196 390 E C 1.764 178.352 176.600 -0.020 0.000 0.998 390 E CA 1.681 58.079 56.400 -0.002 0.000 0.806 390 E CB 0.039 29.744 29.700 0.007 0.000 0.738 390 E HN 0.809 nan 8.360 nan 0.000 0.459 391 I N 1.402 121.914 120.570 -0.096 0.000 2.493 391 I HA -0.221 3.933 4.170 -0.027 0.000 0.254 391 I C 2.225 178.306 176.117 -0.061 0.000 1.160 391 I CA 1.260 62.475 61.300 -0.141 0.000 1.445 391 I CB -0.200 37.550 38.000 -0.417 0.000 1.086 391 I HN 0.171 nan 8.210 nan 0.000 0.433 392 E N 1.185 121.351 120.200 -0.058 0.000 2.077 392 E HA -0.216 4.118 4.350 -0.027 0.000 0.193 392 E C 1.564 178.179 176.600 0.024 0.000 0.989 392 E CA 0.592 56.976 56.400 -0.027 0.000 0.800 392 E CB -0.084 29.592 29.700 -0.041 0.000 0.746 392 E HN 0.420 nan 8.360 nan 0.000 0.452 396 R N 0.842 121.398 120.500 0.093 0.000 2.090 396 R HA -0.075 4.248 4.340 -0.027 0.000 0.228 396 R C 0.961 177.215 176.300 -0.075 0.000 1.110 396 R CA 1.688 57.785 56.100 -0.004 0.000 0.973 396 R CB -0.190 30.134 30.300 0.040 0.000 0.869 396 R HN 0.332 nan 8.270 nan 0.000 0.440 397 D N 0.088 120.466 120.400 -0.037 0.000 2.149 397 D HA -0.145 4.479 4.640 -0.027 0.000 0.198 397 D C 1.811 178.059 176.300 -0.088 0.000 0.990 397 D CA 1.287 55.268 54.000 -0.032 0.000 0.839 397 D CB -0.243 40.569 40.800 0.020 0.000 0.948 397 D HN 0.056 nan 8.370 nan 0.000 0.460 398 S N -0.080 115.545 115.700 -0.125 0.000 2.402 398 S HA -0.157 4.297 4.470 -0.027 0.000 0.229 398 S C 1.908 176.388 174.600 -0.200 0.000 1.021 398 S CA 0.801 58.915 58.200 -0.143 0.000 0.974 398 S CB 0.057 63.158 63.200 -0.165 0.000 0.800 398 S HN -0.035 nan 8.310 nan 0.000 0.484 399 R N 1.055 121.406 120.500 -0.249 0.000 2.120 399 R HA 0.102 4.426 4.340 -0.027 0.000 0.234 399 R C 1.823 177.960 176.300 -0.272 0.000 1.123 399 R CA 1.327 57.274 56.100 -0.255 0.000 0.975 399 R CB -1.010 29.141 30.300 -0.248 0.000 0.866 399 R HN 0.527 nan 8.270 nan 0.000 0.446 400 I N 0.792 121.150 120.570 -0.354 0.000 3.111 400 I HA -0.087 4.067 4.170 -0.027 0.000 0.272 400 I C 0.699 176.411 176.117 -0.675 0.000 1.268 400 I CA 0.912 61.858 61.300 -0.589 0.000 1.467 400 I CB -0.261 37.246 38.000 -0.822 0.000 1.087 400 I HN 0.147 nan 8.210 nan 0.000 0.467 401 N N 0.938 119.416 118.700 -0.369 0.000 2.309 401 N HA -0.104 4.620 4.740 -0.027 0.000 0.182 401 N C 1.639 177.094 175.510 -0.093 0.000 1.018 401 N CA 0.849 53.804 53.050 -0.158 0.000 0.876 401 N CB -0.273 38.191 38.487 -0.038 0.000 0.972 401 N HN 0.436 nan 8.380 nan 0.000 0.434 402 R N -0.106 120.316 120.500 -0.131 0.000 2.307 402 R HA 0.207 4.531 4.340 -0.027 0.000 0.199 402 R C 1.377 177.639 176.300 -0.063 0.000 1.000 402 R CA 0.391 56.447 56.100 -0.073 0.000 1.023 402 R CB 0.193 30.447 30.300 -0.077 0.000 0.908 402 R HN 0.252 nan 8.270 nan 0.000 0.473 403 I N -0.995 119.503 120.570 -0.120 0.000 3.565 403 I HA 0.051 4.205 4.170 -0.027 0.000 0.287 403 I C 0.135 176.285 176.117 0.054 0.000 1.193 403 I CA -0.253 60.999 61.300 -0.081 0.000 1.402 403 I CB 0.181 38.076 38.000 -0.176 0.000 1.284 403 I HN -0.116 nan 8.210 nan 0.000 0.454 404 F N 3.039 122.968 119.950 -0.035 0.000 2.650 404 F HA -0.064 4.449 4.527 -0.025 0.000 0.355 404 F C 1.267 177.063 175.800 -0.006 0.000 1.163 404 F CA -0.006 57.983 58.000 -0.019 0.000 1.374 404 F CB -0.215 38.768 39.000 -0.028 0.000 1.065 404 F HN 0.168 nan 8.300 nan 0.000 0.616 405 E N 0.079 120.399 120.200 0.200 0.000 2.389 405 E HA -0.166 4.168 4.350 -0.027 0.000 0.243 405 E C 0.364 177.012 176.600 0.079 0.000 1.154 405 E CA 1.048 57.498 56.400 0.084 0.000 0.723 405 E CB -1.809 27.916 29.700 0.042 0.000 1.261 405 E HN 1.173 nan 8.360 nan 0.000 0.390 406 G N 0.013 108.868 108.800 0.092 0.000 3.307 406 G HA2 -0.113 3.831 3.960 -0.027 0.000 0.686 406 G HA3 -0.113 3.831 3.960 -0.027 0.000 0.686 406 G C 0.320 175.257 174.900 0.063 0.000 0.983 406 G CA 0.179 45.317 45.100 0.064 0.000 0.804 406 G HN 0.789 nan 8.290 nan 0.000 0.531 407 T N 0.717 115.301 114.554 0.051 0.000 2.855 407 T HA 0.218 4.552 4.350 -0.027 0.000 0.314 407 T C 1.544 176.259 174.700 0.025 0.000 1.077 407 T CA 0.415 62.535 62.100 0.033 0.000 1.095 407 T CB 0.810 69.693 68.868 0.024 0.000 0.987 407 T HN 0.493 nan 8.240 nan 0.000 0.546 408 N N 0.955 119.665 118.700 0.017 0.000 2.289 408 N HA -0.071 4.653 4.740 -0.027 0.000 0.184 408 N C 1.690 177.210 175.510 0.016 0.000 1.016 408 N CA 0.951 54.013 53.050 0.021 0.000 0.872 408 N CB -0.418 38.080 38.487 0.018 0.000 0.973 408 N HN 0.698 nan 8.380 nan 0.000 0.433 409 E N 0.634 120.841 120.200 0.010 0.000 2.051 409 E HA -0.031 4.303 4.350 -0.027 0.000 0.192 409 E C 1.930 178.530 176.600 0.000 0.000 0.991 409 E CA 0.560 56.962 56.400 0.005 0.000 0.799 409 E CB -0.177 29.525 29.700 0.003 0.000 0.748 409 E HN 0.244 nan 8.360 nan 0.000 0.449 410 I N 1.370 121.941 120.570 0.002 0.000 2.226 410 I HA -0.236 3.918 4.170 -0.027 0.000 0.245 410 I C 1.793 177.902 176.117 -0.014 0.000 1.100 410 I CA 1.199 62.494 61.300 -0.008 0.000 1.374 410 I CB -1.004 36.994 38.000 -0.003 0.000 1.057 410 I HN 0.197 nan 8.210 nan 0.000 0.413 411 N N 1.079 119.779 118.700 -0.000 0.000 2.166 411 N HA -0.170 4.554 4.740 -0.027 0.000 0.186 411 N C 1.940 177.454 175.510 0.007 0.000 1.019 411 N CA 1.164 54.215 53.050 0.002 0.000 0.856 411 N CB -0.101 38.400 38.487 0.022 0.000 0.993 411 N HN 0.440 nan 8.380 nan 0.000 0.426 412 R N 0.608 121.115 120.500 0.012 0.000 2.092 412 R HA 0.050 4.374 4.340 -0.027 0.000 0.231 412 R C 2.308 178.608 176.300 -0.000 0.000 1.119 412 R CA 0.643 56.750 56.100 0.012 0.000 0.970 412 R CB -0.266 30.037 30.300 0.005 0.000 0.864 412 R HN 0.184 nan 8.270 nan 0.000 0.440 413 L N 1.097 122.312 121.223 -0.013 0.000 2.201 413 L HA -0.081 4.243 4.340 -0.027 0.000 0.212 413 L C 2.426 179.279 176.870 -0.029 0.000 1.105 413 L CA 0.920 55.746 54.840 -0.023 0.000 0.775 413 L CB -0.333 41.708 42.059 -0.030 0.000 0.913 413 L HN 0.309 nan 8.230 nan 0.000 0.440 414 I N -4.324 116.223 120.570 -0.038 0.000 2.876 414 I HA -0.067 4.087 4.170 -0.027 0.000 0.264 414 I C 2.220 178.313 176.117 -0.040 0.000 1.204 414 I CA 0.392 61.656 61.300 -0.059 0.000 1.485 414 I CB -0.213 37.727 38.000 -0.099 0.000 1.103 414 I HN -0.123 nan 8.210 nan 0.000 0.446 415 V N 2.795 122.709 119.914 -0.001 0.000 2.231 415 V HA -0.166 3.938 4.120 -0.027 0.000 0.248 415 V C 0.148 176.330 176.094 0.147 0.000 1.054 415 V CA 2.672 65.005 62.300 0.056 0.000 1.015 415 V CB -2.105 29.787 31.823 0.116 0.000 0.638 415 V HN 0.375 nan 8.190 nan 0.000 0.444 416 P HA -0.108 nan 4.420 nan 0.000 0.215 416 P C 1.663 179.034 177.300 0.120 0.000 1.153 416 P CA 1.891 65.082 63.100 0.152 0.000 0.853 416 P CB -0.358 31.374 31.700 0.053 0.000 0.788 417 G N -1.125 107.700 108.800 0.041 0.000 2.422 417 G HA2 -0.205 3.739 3.960 -0.027 0.000 0.218 417 G HA3 -0.205 3.739 3.960 -0.027 0.000 0.218 417 G C 1.394 176.284 174.900 -0.017 0.000 1.140 417 G CA 1.268 46.371 45.100 0.005 0.000 0.775 417 G HN 0.186 nan 8.290 nan 0.000 0.545 418 T N 1.093 115.616 114.554 -0.052 0.000 2.746 418 T HA -0.083 4.250 4.350 -0.027 0.000 0.267 418 T C 2.009 176.615 174.700 -0.157 0.000 1.039 418 T CA 0.898 62.917 62.100 -0.135 0.000 1.142 418 T CB -0.322 68.420 68.868 -0.211 0.000 0.866 418 T HN 0.202 nan 8.240 nan 0.000 0.444 419 F N 1.142 121.047 119.950 -0.074 0.000 2.126 419 F HA -0.043 4.468 4.527 -0.027 0.000 0.299 419 F C 2.280 178.037 175.800 -0.071 0.000 1.096 419 F CA 0.659 58.608 58.000 -0.085 0.000 1.255 419 F CB -0.581 38.362 39.000 -0.095 0.000 0.997 419 F HN 0.060 nan 8.300 nan 0.000 0.479 420 L N 0.439 121.735 121.223 0.122 0.000 2.012 420 L HA -0.246 4.078 4.340 -0.027 0.000 0.210 420 L C 2.539 179.415 176.870 0.011 0.000 1.073 420 L CA 1.904 56.775 54.840 0.052 0.000 0.748 420 L CB -0.762 41.316 42.059 0.032 0.000 0.891 420 L HN 0.168 nan 8.230 nan 0.000 0.431 421 R N 0.076 120.566 120.500 -0.017 0.000 2.096 421 R HA -0.189 4.135 4.340 -0.027 0.000 0.235 421 R C 2.266 178.538 176.300 -0.047 0.000 1.127 421 R CA 1.460 57.538 56.100 -0.037 0.000 0.968 421 R CB -0.007 30.260 30.300 -0.055 0.000 0.861 421 R HN 0.407 nan 8.270 nan 0.000 0.440 422 K N -0.005 120.353 120.400 -0.069 0.000 2.148 422 K HA -0.017 4.287 4.320 -0.027 0.000 0.204 422 K C 1.069 177.650 176.600 -0.032 0.000 1.050 422 K CA 0.725 56.967 56.287 -0.075 0.000 0.942 422 K CB -0.031 32.388 32.500 -0.136 0.000 0.724 422 K HN 0.158 nan 8.250 nan 0.000 0.446 426 G N 1.868 110.658 108.800 -0.016 0.000 2.144 426 G HA2 -0.250 3.694 3.960 -0.027 0.000 0.218 426 G HA3 -0.250 3.694 3.960 -0.027 0.000 0.218 426 G C 0.346 175.237 174.900 -0.015 0.000 0.988 426 G CA 0.573 45.666 45.100 -0.012 0.000 0.659 426 G HN 0.348 nan 8.290 nan 0.000 0.522 427 E N -0.654 119.531 120.200 -0.025 0.000 2.285 427 E HA 0.305 4.639 4.350 -0.027 0.000 0.194 427 E C 0.900 177.489 176.600 -0.018 0.000 0.997 427 E CA 0.598 56.979 56.400 -0.032 0.000 0.845 427 E CB 0.280 29.944 29.700 -0.060 0.000 0.782 427 E HN 0.573 nan 8.360 nan 0.000 0.491 428 L N 0.419 121.636 121.223 -0.010 0.000 2.434 428 L HA 0.401 4.725 4.340 -0.027 0.000 0.260 428 L C -2.389 174.485 176.870 0.006 0.000 0.983 428 L CA -2.425 52.418 54.840 0.005 0.000 0.820 428 L CB 1.821 43.894 42.059 0.024 0.000 1.361 428 L HN -0.219 nan 8.230 nan 0.000 0.410 447 E N 1.731 121.836 120.200 -0.159 0.000 2.371 447 E HA -0.107 4.227 4.350 -0.027 0.000 0.194 447 E C 1.356 177.898 176.600 -0.096 0.000 1.012 447 E CA 0.939 57.275 56.400 -0.107 0.000 0.860 447 E CB 0.237 29.901 29.700 -0.060 0.000 0.811 447 E HN 0.609 nan 8.360 nan 0.000 0.502 448 E N 2.172 122.311 120.200 -0.102 0.000 2.347 448 E HA -0.073 4.261 4.350 -0.027 0.000 0.196 448 E C 1.845 178.398 176.600 -0.078 0.000 1.008 448 E CA 0.336 56.697 56.400 -0.065 0.000 0.852 448 E CB -0.082 29.601 29.700 -0.028 0.000 0.783 448 E HN 0.106 nan 8.360 nan 0.000 0.505 449 V N 1.058 120.882 119.914 -0.150 0.000 2.222 449 V HA -0.189 3.915 4.120 -0.027 0.000 0.252 449 V C 1.638 177.695 176.094 -0.062 0.000 1.060 449 V CA 2.114 64.330 62.300 -0.140 0.000 1.027 449 V CB -1.155 30.520 31.823 -0.247 0.000 0.644 449 V HN 0.693 nan 8.190 nan 0.000 0.448 450 G N -0.609 108.156 108.800 -0.058 0.000 2.352 450 G HA2 -0.121 3.823 3.960 -0.027 0.000 0.324 450 G HA3 -0.121 3.823 3.960 -0.027 0.000 0.324 450 G C -0.019 174.865 174.900 -0.027 0.000 1.249 450 G CA 0.233 45.314 45.100 -0.033 0.000 1.053 450 G HN 0.396 nan 8.290 nan 0.000 0.492 451 D N -0.157 120.233 120.400 -0.017 0.000 2.431 451 D HA 0.094 4.718 4.640 -0.027 0.000 0.227 451 D C 0.846 177.139 176.300 -0.010 0.000 1.030 451 D CA 0.338 54.329 54.000 -0.014 0.000 0.897 451 D CB 0.455 41.248 40.800 -0.012 0.000 1.058 451 D HN 0.605 nan 8.370 nan 0.000 0.500 452 E N 2.801 122.997 120.200 -0.007 0.000 2.565 452 E HA -0.003 4.331 4.350 -0.027 0.000 0.268 452 E C -2.040 174.558 176.600 -0.003 0.000 1.000 452 E CA -1.071 55.327 56.400 -0.003 0.000 0.964 452 E CB 0.466 30.167 29.700 0.002 0.000 0.955 452 E HN 0.065 nan 8.360 nan 0.000 0.459 453 P HA -0.084 nan 4.420 nan 0.000 0.262 453 P C 0.080 177.383 177.300 0.006 0.000 1.182 453 P CA 0.598 63.697 63.100 -0.002 0.000 0.761 453 P CB 0.384 32.081 31.700 -0.005 0.000 0.795 454 L N -0.040 121.188 121.223 0.008 0.000 4.937 454 L HA -0.334 3.990 4.340 -0.027 0.000 0.422 454 L C 1.839 178.720 176.870 0.019 0.000 1.059 454 L CA 0.791 55.642 54.840 0.018 0.000 1.111 454 L CB -2.188 39.887 42.059 0.028 0.000 2.033 454 L HN 0.410 nan 8.230 nan 0.000 0.708 455 A N 0.319 123.146 122.820 0.012 0.000 1.892 455 A HA -0.223 4.081 4.320 -0.027 0.000 0.218 455 A C 1.922 179.521 177.584 0.025 0.000 1.188 455 A CA 2.307 54.355 52.037 0.017 0.000 0.631 455 A CB -0.294 18.706 19.000 -0.000 0.000 0.822 455 A HN 0.447 nan 8.150 nan 0.000 0.447 456 L N -0.542 120.677 121.223 -0.006 0.000 2.012 456 L HA -0.204 4.120 4.340 -0.027 0.000 0.210 456 L C 2.363 179.223 176.870 -0.017 0.000 1.073 456 L CA 2.625 57.448 54.840 -0.029 0.000 0.748 456 L CB -0.779 41.244 42.059 -0.060 0.000 0.891 456 L HN 0.404 nan 8.230 nan 0.000 0.431 457 Q N -0.064 119.729 119.800 -0.012 0.000 2.124 457 Q HA -0.168 4.156 4.340 -0.027 0.000 0.202 457 Q C 2.187 178.192 176.000 0.008 0.000 0.977 457 Q CA 1.798 57.596 55.803 -0.009 0.000 0.850 457 Q CB -0.258 28.501 28.738 0.035 0.000 0.901 457 Q HN 0.516 nan 8.270 nan 0.000 0.429 458 K N -0.732 119.688 120.400 0.033 0.000 2.057 458 K HA -0.180 4.124 4.320 -0.027 0.000 0.207 458 K C 1.983 178.601 176.600 0.029 0.000 1.049 458 K CA 1.295 57.604 56.287 0.038 0.000 0.931 458 K CB -0.315 32.214 32.500 0.048 0.000 0.714 458 K HN 0.197 nan 8.250 nan 0.000 0.440 459 Y N 1.985 122.241 120.300 -0.073 0.000 2.128 459 Y HA -0.233 4.300 4.550 -0.027 0.000 0.284 459 Y C 1.828 177.639 175.900 -0.149 0.000 1.154 459 Y CA 1.469 59.512 58.100 -0.096 0.000 1.149 459 Y CB -0.207 38.182 38.460 -0.118 0.000 0.976 459 Y HN -0.062 nan 8.280 nan 0.000 0.505 460 L N -1.412 119.696 121.223 -0.192 0.000 2.056 460 L HA -0.212 4.112 4.340 -0.027 0.000 0.207 460 L C 2.370 179.167 176.870 -0.122 0.000 1.078 460 L CA 1.012 55.592 54.840 -0.434 0.000 0.749 460 L CB -0.789 40.901 42.059 -0.615 0.000 0.901 460 L HN 0.118 nan 8.230 nan 0.000 0.433 461 V N 0.274 120.167 119.914 -0.035 0.000 2.295 461 V HA -0.285 3.819 4.120 -0.027 0.000 0.246 461 V C 2.284 178.394 176.094 0.028 0.000 1.049 461 V CA 1.859 64.190 62.300 0.052 0.000 1.024 461 V CB -0.623 31.233 31.823 0.056 0.000 0.648 461 V HN 0.494 nan 8.190 nan 0.000 0.447 462 N N 0.500 119.167 118.700 -0.055 0.000 2.084 462 N HA -0.143 4.581 4.740 -0.027 0.000 0.190 462 N C 1.695 177.149 175.510 -0.094 0.000 1.030 462 N CA 1.692 54.695 53.050 -0.078 0.000 0.849 462 N CB -0.642 37.769 38.487 -0.128 0.000 1.012 462 N HN 0.593 nan 8.380 nan 0.000 0.423 463 N N 0.650 119.242 118.700 -0.181 0.000 2.244 463 N HA -0.051 4.673 4.740 -0.027 0.000 0.183 463 N C 1.670 177.245 175.510 0.108 0.000 1.016 463 N CA 0.776 53.779 53.050 -0.077 0.000 0.866 463 N CB 0.008 38.411 38.487 -0.140 0.000 0.980 463 N HN 0.209 nan 8.380 nan 0.000 0.430 464 A N 2.048 124.997 122.820 0.214 0.000 1.908 464 A HA -0.186 4.117 4.320 -0.027 0.000 0.218 464 A C 2.061 179.682 177.584 0.061 0.000 1.181 464 A CA 1.346 53.487 52.037 0.174 0.000 0.627 464 A CB -0.306 18.834 19.000 0.235 0.000 0.818 464 A HN 0.216 nan 8.150 nan 0.000 0.445 465 K N -0.055 120.375 120.400 0.050 0.000 2.009 465 K HA -0.175 4.129 4.320 -0.027 0.000 0.210 465 K C 2.084 178.665 176.600 -0.032 0.000 1.049 465 K CA 1.768 58.057 56.287 0.004 0.000 0.929 465 K CB -0.252 32.255 32.500 0.011 0.000 0.714 465 K HN 0.438 nan 8.250 nan 0.000 0.440 466 K N 0.758 121.145 120.400 -0.021 0.000 2.074 466 K HA -0.156 4.148 4.320 -0.027 0.000 0.209 466 K C 2.168 178.751 176.600 -0.027 0.000 1.048 466 K CA 1.496 57.768 56.287 -0.026 0.000 0.926 466 K CB -0.275 32.214 32.500 -0.019 0.000 0.713 466 K HN 0.142 nan 8.250 nan 0.000 0.444 467 I N 0.577 121.137 120.570 -0.017 0.000 2.252 467 I HA -0.195 3.959 4.170 -0.027 0.000 0.245 467 I C 2.541 178.628 176.117 -0.050 0.000 1.102 467 I CA 1.318 62.599 61.300 -0.031 0.000 1.385 467 I CB -0.619 37.349 38.000 -0.054 0.000 1.064 467 I HN 0.298 nan 8.210 nan 0.000 0.414 468 G N 1.302 110.065 108.800 -0.062 0.000 2.421 468 G HA2 -0.098 3.845 3.960 -0.027 0.000 0.216 468 G HA3 -0.098 3.845 3.960 -0.027 0.000 0.216 468 G C 1.014 175.842 174.900 -0.120 0.000 1.171 468 G CA 0.282 45.325 45.100 -0.095 0.000 0.775 468 G HN 0.121 nan 8.290 nan 0.000 0.543 472 A N 0.686 123.479 122.820 -0.046 0.000 1.902 472 A HA 0.035 4.339 4.320 -0.027 0.000 0.217 472 A C 2.162 179.733 177.584 -0.022 0.000 1.181 472 A CA 2.575 54.586 52.037 -0.043 0.000 0.623 472 A CB -1.039 17.906 19.000 -0.091 0.000 0.818 472 A HN 0.835 nan 8.150 nan 0.000 0.443 473 G N -0.065 108.716 108.800 -0.031 0.000 2.446 473 G HA2 -0.193 3.751 3.960 -0.027 0.000 0.217 473 G HA3 -0.193 3.751 3.960 -0.027 0.000 0.217 473 G C 1.562 176.458 174.900 -0.006 0.000 1.168 473 G CA 1.097 46.185 45.100 -0.020 0.000 0.771 473 G HN 0.427 nan 8.290 nan 0.000 0.551 474 L N 0.728 121.948 121.223 -0.004 0.000 2.083 474 L HA -0.065 4.259 4.340 -0.027 0.000 0.209 474 L C 3.411 180.294 176.870 0.022 0.000 1.083 474 L CA 1.030 55.870 54.840 0.001 0.000 0.752 474 L CB -0.350 41.709 42.059 0.000 0.000 0.899 474 L HN 0.315 nan 8.230 nan 0.000 0.433 475 A N -0.072 122.779 122.820 0.051 0.000 1.877 475 A HA -0.169 4.135 4.320 -0.027 0.000 0.216 475 A C 2.528 180.203 177.584 0.151 0.000 1.186 475 A CA 1.725 53.840 52.037 0.130 0.000 0.620 475 A CB -0.779 18.288 19.000 0.111 0.000 0.822 475 A HN 0.391 nan 8.150 nan 0.000 0.443 476 A N -1.111 121.757 122.820 0.080 0.000 1.933 476 A HA -0.211 4.093 4.320 -0.027 0.000 0.218 476 A C 2.153 179.763 177.584 0.043 0.000 1.175 476 A CA 1.657 53.734 52.037 0.067 0.000 0.628 476 A CB -0.563 18.456 19.000 0.033 0.000 0.814 476 A HN 0.636 nan 8.150 nan 0.000 0.444 477 Q N -0.701 119.106 119.800 0.013 0.000 2.061 477 Q HA -0.232 4.092 4.340 -0.027 0.000 0.204 477 Q C 2.234 178.202 176.000 -0.054 0.000 0.984 477 Q CA 2.030 57.823 55.803 -0.017 0.000 0.846 477 Q CB -0.144 28.579 28.738 -0.025 0.000 0.902 477 Q HN 0.757 nan 8.270 nan 0.000 0.421 478 K N -0.725 119.616 120.400 -0.097 0.000 2.062 478 K HA -0.153 4.151 4.320 -0.027 0.000 0.205 478 K C 1.265 177.648 176.600 -0.362 0.000 1.051 478 K CA 1.292 57.409 56.287 -0.283 0.000 0.941 478 K CB 0.075 32.303 32.500 -0.454 0.000 0.719 478 K HN 0.156 nan 8.250 nan 0.000 0.440 479 Y N -0.463 119.832 120.300 -0.008 0.000 2.498 479 Y HA 0.242 4.776 4.550 -0.027 0.000 0.259 479 Y C 1.451 177.346 175.900 -0.008 0.000 1.086 479 Y CA 0.337 58.433 58.100 -0.007 0.000 1.287 479 Y CB 0.568 39.024 38.460 -0.007 0.000 1.146 479 Y HN 0.357 nan 8.280 nan 0.000 0.523 480 G N 1.025 109.896 108.800 0.120 0.000 2.591 480 G HA2 -0.426 3.517 3.960 -0.027 0.000 0.298 480 G HA3 -0.426 3.517 3.960 -0.027 0.000 0.298 480 G C 1.154 176.095 174.900 0.069 0.000 1.195 480 G CA 0.734 45.874 45.100 0.067 0.000 0.989 480 G HN 0.305 nan 8.290 nan 0.000 0.551 481 K N 1.031 121.459 120.400 0.046 0.000 2.283 481 K HA 0.274 4.578 4.320 -0.027 0.000 0.202 481 K C 2.615 179.235 176.600 0.034 0.000 1.048 481 K CA 1.105 57.410 56.287 0.031 0.000 0.948 481 K CB -0.198 32.313 32.500 0.018 0.000 0.742 481 K HN 0.652 nan 8.250 nan 0.000 0.458 482 A N 0.851 123.707 122.820 0.061 0.000 2.261 482 A HA -0.011 4.293 4.320 -0.027 0.000 0.208 482 A C 1.666 179.264 177.584 0.023 0.000 1.223 482 A CA 0.252 52.321 52.037 0.054 0.000 0.833 482 A CB -0.300 18.754 19.000 0.091 0.000 0.830 482 A HN 0.192 nan 8.150 nan 0.000 0.483 483 L N 0.711 121.953 121.223 0.031 0.000 2.131 483 L HA -0.154 4.170 4.340 -0.027 0.000 0.210 483 L C 1.835 178.645 176.870 -0.101 0.000 1.092 483 L CA 2.509 57.320 54.840 -0.048 0.000 0.759 483 L CB -0.525 41.548 42.059 0.022 0.000 0.903 483 L HN 0.602 nan 8.230 nan 0.000 0.435 484 D N -1.710 118.655 120.400 -0.058 0.000 2.265 484 D HA -0.222 4.402 4.640 -0.027 0.000 0.208 484 D C 1.528 177.782 176.300 -0.077 0.000 0.977 484 D CA 1.025 54.989 54.000 -0.060 0.000 0.871 484 D CB -0.359 40.416 40.800 -0.041 0.000 0.925 484 D HN 0.224 nan 8.370 nan 0.000 0.485 485 K N 0.052 120.396 120.400 -0.093 0.000 2.305 485 K HA 0.034 4.338 4.320 -0.027 0.000 0.199 485 K C 0.547 177.059 176.600 -0.148 0.000 1.047 485 K CA 0.374 56.602 56.287 -0.099 0.000 0.976 485 K CB 0.071 32.525 32.500 -0.077 0.000 0.765 485 K HN 0.250 nan 8.250 nan 0.000 0.474 486 E N 2.217 122.277 120.200 -0.234 0.000 2.261 486 E HA 0.046 4.380 4.350 -0.027 0.000 0.308 486 E C 0.841 177.338 176.600 -0.171 0.000 1.400 486 E CA -0.001 56.223 56.400 -0.294 0.000 1.542 486 E CB 0.130 29.479 29.700 -0.586 0.000 1.369 486 E HN 0.242 nan 8.360 nan 0.000 0.493 487 Q N 0.260 119.993 119.800 -0.112 0.000 2.112 487 Q HA -0.228 4.096 4.340 -0.027 0.000 0.206 487 Q C 1.096 177.061 176.000 -0.058 0.000 0.987 487 Q CA 1.599 57.359 55.803 -0.072 0.000 0.858 487 Q CB 0.046 28.753 28.738 -0.051 0.000 0.905 487 Q HN 0.352 nan 8.270 nan 0.000 0.420 488 E N 0.630 120.798 120.200 -0.054 0.000 2.110 488 E HA -0.139 4.194 4.350 -0.027 0.000 0.193 488 E C 1.774 178.358 176.600 -0.028 0.000 0.988 488 E CA 0.936 57.318 56.400 -0.029 0.000 0.804 488 E CB -0.088 29.603 29.700 -0.016 0.000 0.745 488 E HN 0.360 nan 8.360 nan 0.000 0.458 489 I N 0.184 120.723 120.570 -0.051 0.000 2.406 489 I HA -0.182 3.972 4.170 -0.027 0.000 0.249 489 I C 1.978 178.071 176.117 -0.040 0.000 1.122 489 I CA 0.594 61.873 61.300 -0.036 0.000 1.431 489 I CB -0.052 37.917 38.000 -0.050 0.000 1.087 489 I HN 0.096 nan 8.210 nan 0.000 0.424 490 L N -0.127 121.062 121.223 -0.056 0.000 2.042 490 L HA -0.215 4.109 4.340 -0.027 0.000 0.210 490 L C 2.559 179.406 176.870 -0.040 0.000 1.076 490 L CA 1.090 55.904 54.840 -0.044 0.000 0.749 490 L CB -0.573 41.458 42.059 -0.047 0.000 0.893 490 L HN 0.078 nan 8.230 nan 0.000 0.432 491 V N 0.059 119.948 119.914 -0.043 0.000 2.490 491 V HA -0.248 3.856 4.120 -0.027 0.000 0.250 491 V C 2.205 178.234 176.094 -0.108 0.000 1.061 491 V CA 1.593 63.861 62.300 -0.053 0.000 1.064 491 V CB -0.629 31.174 31.823 -0.034 0.000 0.670 491 V HN 0.484 nan 8.190 nan 0.000 0.461 492 N N 0.267 118.912 118.700 -0.092 0.000 2.120 492 N HA -0.085 4.639 4.740 -0.027 0.000 0.188 492 N C 1.736 177.154 175.510 -0.153 0.000 1.024 492 N CA 1.569 54.534 53.050 -0.141 0.000 0.852 492 N CB -0.315 38.176 38.487 0.006 0.000 1.003 492 N HN 0.428 nan 8.380 nan 0.000 0.424 493 I N 0.991 121.514 120.570 -0.079 0.000 2.179 493 I HA -0.240 3.914 4.170 -0.027 0.000 0.242 493 I C 2.303 178.385 176.117 -0.059 0.000 1.088 493 I CA 1.099 62.360 61.300 -0.065 0.000 1.357 493 I CB -0.365 37.607 38.000 -0.046 0.000 1.051 493 I HN 0.057 nan 8.210 nan 0.000 0.409 494 A N 0.482 123.278 122.820 -0.040 0.000 1.908 494 A HA -0.261 4.043 4.320 -0.027 0.000 0.218 494 A C 1.936 179.511 177.584 -0.015 0.000 1.181 494 A CA 2.256 54.296 52.037 0.005 0.000 0.627 494 A CB -0.614 18.393 19.000 0.011 0.000 0.818 494 A HN 0.375 nan 8.150 nan 0.000 0.445 495 D N -0.282 120.042 120.400 -0.128 0.000 2.183 495 D HA -0.043 4.581 4.640 -0.027 0.000 0.203 495 D C 1.838 178.081 176.300 -0.095 0.000 0.969 495 D CA 0.845 54.739 54.000 -0.177 0.000 0.842 495 D CB -0.277 40.188 40.800 -0.559 0.000 0.957 495 D HN 0.537 nan 8.370 nan 0.000 0.484 496 I N 0.338 120.845 120.570 -0.104 0.000 2.252 496 I HA -0.212 3.942 4.170 -0.027 0.000 0.245 496 I C 2.346 178.493 176.117 0.049 0.000 1.102 496 I CA 0.585 61.879 61.300 -0.010 0.000 1.385 496 I CB -0.070 37.913 38.000 -0.029 0.000 1.064 496 I HN -0.121 nan 8.210 nan 0.000 0.414 497 V N -0.273 119.674 119.914 0.055 0.000 2.407 497 V HA -0.282 3.822 4.120 -0.027 0.000 0.248 497 V C 2.566 178.799 176.094 0.231 0.000 1.055 497 V CA 2.119 64.513 62.300 0.156 0.000 1.049 497 V CB -0.478 31.444 31.823 0.164 0.000 0.662 497 V HN 0.428 nan 8.190 nan 0.000 0.455 498 S N 0.367 116.168 115.700 0.168 0.000 2.348 498 S HA -0.217 4.237 4.470 -0.027 0.000 0.221 498 S C 1.925 176.599 174.600 0.124 0.000 1.033 498 S CA 1.985 60.285 58.200 0.166 0.000 1.010 498 S CB -0.426 62.892 63.200 0.197 0.000 0.891 498 S HN 0.646 nan 8.310 nan 0.000 0.442 499 N N 1.443 120.241 118.700 0.163 0.000 2.104 499 N HA -0.095 4.629 4.740 -0.027 0.000 0.190 499 N C 1.640 177.245 175.510 0.157 0.000 1.024 499 N CA 1.335 54.493 53.050 0.179 0.000 0.853 499 N CB -0.686 37.894 38.487 0.154 0.000 1.008 499 N HN 0.448 nan 8.380 nan 0.000 0.424 500 L N -0.491 120.831 121.223 0.165 0.000 2.046 500 L HA -0.131 4.193 4.340 -0.027 0.000 0.208 500 L C 2.088 179.058 176.870 0.166 0.000 1.077 500 L CA 1.620 56.576 54.840 0.193 0.000 0.747 500 L CB -0.914 41.283 42.059 0.230 0.000 0.896 500 L HN 0.169 nan 8.230 nan 0.000 0.432 501 Y N 0.952 121.223 120.300 -0.047 0.000 2.242 501 Y HA 0.152 4.686 4.550 -0.027 0.000 0.291 501 Y C 1.680 177.394 175.900 -0.310 0.000 1.137 501 Y CA 0.154 58.047 58.100 -0.346 0.000 1.181 501 Y CB -0.903 37.221 38.460 -0.560 0.000 0.989 501 Y HN 0.323 nan 8.280 nan 0.000 0.527 505 S N 1.026 116.546 115.700 -0.300 0.000 2.368 505 S HA -0.085 4.369 4.470 -0.027 0.000 0.225 505 S C 1.914 176.354 174.600 -0.267 0.000 1.030 505 S CA 1.409 59.387 58.200 -0.369 0.000 0.999 505 S CB -0.126 62.707 63.200 -0.611 0.000 0.844 505 S HN 0.456 nan 8.310 nan 0.000 0.459 506 A N 1.078 123.760 122.820 -0.230 0.000 1.898 506 A HA -0.015 4.289 4.320 -0.027 0.000 0.216 506 A C 2.337 179.966 177.584 0.076 0.000 1.181 506 A CA 1.332 53.303 52.037 -0.109 0.000 0.620 506 A CB -0.849 18.154 19.000 0.006 0.000 0.819 506 A HN 0.332 nan 8.150 nan 0.000 0.442 507 V N 0.131 120.079 119.914 0.056 0.000 2.261 507 V HA -0.261 3.843 4.120 -0.027 0.000 0.246 507 V C 2.581 178.697 176.094 0.038 0.000 1.047 507 V CA 2.061 64.403 62.300 0.069 0.000 1.015 507 V CB -0.750 31.109 31.823 0.060 0.000 0.642 507 V HN 0.569 nan 8.190 nan 0.000 0.446 508 L N -0.477 120.743 121.223 -0.004 0.000 2.056 508 L HA -0.152 4.172 4.340 -0.027 0.000 0.207 508 L C 2.723 179.581 176.870 -0.021 0.000 1.078 508 L CA 1.744 56.577 54.840 -0.012 0.000 0.749 508 L CB -0.614 41.430 42.059 -0.026 0.000 0.901 508 L HN 0.268 nan 8.230 nan 0.000 0.433 509 R N -0.179 120.293 120.500 -0.047 0.000 2.091 509 R HA -0.166 4.158 4.340 -0.027 0.000 0.238 509 R C 2.158 178.482 176.300 0.040 0.000 1.136 509 R CA 2.109 58.180 56.100 -0.048 0.000 0.959 509 R CB -0.254 29.969 30.300 -0.129 0.000 0.856 509 R HN 0.255 nan 8.270 nan 0.000 0.437 510 T N 0.449 115.072 114.554 0.115 0.000 2.812 510 T HA -0.141 4.193 4.350 -0.027 0.000 0.264 510 T C 1.557 176.284 174.700 0.045 0.000 1.042 510 T CA 1.383 63.554 62.100 0.119 0.000 1.140 510 T CB -0.198 68.757 68.868 0.146 0.000 0.870 510 T HN 0.432 nan 8.240 nan 0.000 0.445 511 E N 1.135 121.356 120.200 0.035 0.000 2.085 511 E HA -0.253 4.081 4.350 -0.027 0.000 0.194 511 E C 2.169 178.772 176.600 0.004 0.000 0.994 511 E CA 1.389 57.800 56.400 0.018 0.000 0.801 511 E CB -0.048 29.663 29.700 0.019 0.000 0.743 511 E HN 0.383 nan 8.360 nan 0.000 0.453 512 K N 0.401 120.798 120.400 -0.004 0.000 2.025 512 K HA -0.099 4.205 4.320 -0.027 0.000 0.207 512 K C 1.952 178.537 176.600 -0.025 0.000 1.049 512 K CA 1.421 57.696 56.287 -0.020 0.000 0.933 512 K CB -0.324 32.151 32.500 -0.041 0.000 0.714 512 K HN 0.148 nan 8.250 nan 0.000 0.438 513 A N 0.890 123.697 122.820 -0.022 0.000 1.902 513 A HA -0.119 4.185 4.320 -0.027 0.000 0.217 513 A C 2.181 179.752 177.584 -0.022 0.000 1.181 513 A CA 1.734 53.756 52.037 -0.025 0.000 0.623 513 A CB -0.678 18.314 19.000 -0.013 0.000 0.818 513 A HN 0.390 nan 8.150 nan 0.000 0.443 514 I N -0.683 119.879 120.570 -0.014 0.000 2.202 514 I HA -0.244 3.910 4.170 -0.027 0.000 0.242 514 I C 2.506 178.615 176.117 -0.014 0.000 1.091 514 I CA 1.746 63.037 61.300 -0.015 0.000 1.368 514 I CB -0.206 37.788 38.000 -0.011 0.000 1.058 514 I HN 0.315 nan 8.210 nan 0.000 0.410 515 K N 0.208 120.602 120.400 -0.010 0.000 2.209 515 K HA -0.163 4.141 4.320 -0.027 0.000 0.204 515 K C 1.881 178.474 176.600 -0.012 0.000 1.048 515 K CA 1.657 57.939 56.287 -0.009 0.000 0.940 515 K CB 0.043 32.540 32.500 -0.005 0.000 0.729 515 K HN 0.300 nan 8.250 nan 0.000 0.451 516 T N -0.927 113.617 114.554 -0.018 0.000 2.953 516 T HA -0.042 4.292 4.350 -0.027 0.000 0.247 516 T C 1.454 176.142 174.700 -0.020 0.000 1.029 516 T CA 1.474 63.562 62.100 -0.021 0.000 1.144 516 T CB 0.228 69.078 68.868 -0.030 0.000 0.870 516 T HN 0.438 nan 8.240 nan 0.000 0.446 517 T N -1.500 113.039 114.554 -0.024 0.000 3.058 517 T HA 0.559 4.892 4.350 -0.027 0.000 0.278 517 T C 0.776 175.462 174.700 -0.025 0.000 0.974 517 T CA 0.220 62.306 62.100 -0.024 0.000 0.893 517 T CB 0.579 69.429 68.868 -0.029 0.000 1.138 517 T HN 0.639 nan 8.240 nan 0.000 0.529 518 G N 1.200 109.986 108.800 -0.023 0.000 2.662 518 G HA2 0.016 3.959 3.960 -0.027 0.000 0.686 518 G HA3 0.016 3.959 3.960 -0.027 0.000 0.686 518 G C -0.079 174.804 174.900 -0.029 0.000 1.271 518 G CA -0.317 44.769 45.100 -0.023 0.000 0.816 518 G HN 0.413 nan 8.290 nan 0.000 0.608 519 L N 0.464 121.670 121.223 -0.027 0.000 2.044 519 L HA 0.187 4.511 4.340 -0.027 0.000 0.205 519 L C 2.586 179.430 176.870 -0.042 0.000 1.075 519 L CA 2.994 57.814 54.840 -0.033 0.000 0.747 519 L CB -0.719 41.324 42.059 -0.027 0.000 0.903 519 L HN 0.818 nan 8.230 nan 0.000 0.435 520 E N -0.380 119.797 120.200 -0.039 0.000 2.058 520 E HA -0.263 4.071 4.350 -0.027 0.000 0.194 520 E C 2.060 178.628 176.600 -0.054 0.000 0.997 520 E CA 1.616 57.990 56.400 -0.044 0.000 0.801 520 E CB -0.159 29.520 29.700 -0.035 0.000 0.746 520 E HN 0.351 nan 8.360 nan 0.000 0.450 521 K N 0.371 120.741 120.400 -0.050 0.000 2.439 521 K HA 0.027 4.331 4.320 -0.027 0.000 0.197 521 K C 0.618 177.174 176.600 -0.073 0.000 1.041 521 K CA 0.555 56.809 56.287 -0.056 0.000 0.970 521 K CB 0.255 32.729 32.500 -0.044 0.000 0.773 521 K HN 0.035 nan 8.250 nan 0.000 0.479 522 N N 0.415 119.069 118.700 -0.077 0.000 2.328 522 N HA -0.010 4.714 4.740 -0.027 0.000 0.247 522 N C 0.609 176.039 175.510 -0.133 0.000 1.165 522 N CA 0.055 53.047 53.050 -0.098 0.000 0.873 522 N CB 0.754 39.201 38.487 -0.068 0.000 1.125 522 N HN 0.164 nan 8.380 nan 0.000 0.513 523 K N 1.172 121.491 120.400 -0.134 0.000 2.063 523 K HA -0.220 4.084 4.320 -0.027 0.000 0.208 523 K C 1.812 178.267 176.600 -0.242 0.000 1.048 523 K CA 1.468 57.665 56.287 -0.150 0.000 0.928 523 K CB 0.295 32.722 32.500 -0.121 0.000 0.713 523 K HN -0.032 nan 8.250 nan 0.000 0.442 524 Q N 1.140 120.748 119.800 -0.320 0.000 2.061 524 Q HA -0.145 4.179 4.340 -0.027 0.000 0.204 524 Q C 1.693 177.203 176.000 -0.816 0.000 0.984 524 Q CA 2.031 57.486 55.803 -0.580 0.000 0.846 524 Q CB 0.089 28.489 28.738 -0.563 0.000 0.902 524 Q HN 0.285 nan 8.270 nan 0.000 0.421 525 K N -0.904 119.161 120.400 -0.558 0.000 2.097 525 K HA -0.110 4.194 4.320 -0.027 0.000 0.206 525 K C 2.021 178.430 176.600 -0.318 0.000 1.049 525 K CA 1.427 57.390 56.287 -0.539 0.000 0.933 525 K CB -0.158 32.189 32.500 -0.255 0.000 0.717 525 K HN 0.075 nan 8.250 nan 0.000 0.442 526 V N 1.979 121.770 119.914 -0.204 0.000 2.295 526 V HA -0.247 3.857 4.120 -0.027 0.000 0.246 526 V C 2.236 178.282 176.094 -0.080 0.000 1.049 526 V CA 1.625 63.868 62.300 -0.095 0.000 1.024 526 V CB -0.430 31.349 31.823 -0.075 0.000 0.648 526 V HN 0.271 nan 8.190 nan 0.000 0.447 527 L N -1.588 119.540 121.223 -0.159 0.000 2.046 527 L HA -0.202 4.122 4.340 -0.027 0.000 0.208 527 L C 2.596 179.474 176.870 0.013 0.000 1.077 527 L CA 1.688 56.468 54.840 -0.101 0.000 0.747 527 L CB -0.729 41.227 42.059 -0.170 0.000 0.896 527 L HN 0.287 nan 8.230 nan 0.000 0.432 528 Y N 0.340 120.582 120.300 -0.097 0.000 2.128 528 Y HA -0.236 4.297 4.550 -0.027 0.000 0.284 528 Y C 2.908 178.877 175.900 0.116 0.000 1.154 528 Y CA 1.469 59.546 58.100 -0.039 0.000 1.149 528 Y CB -1.442 36.828 38.460 -0.317 0.000 0.976 528 Y HN 0.173 nan 8.280 nan 0.000 0.505 529 T N -0.422 114.285 114.554 0.254 0.000 2.777 529 T HA -0.143 4.191 4.350 -0.027 0.000 0.266 529 T C 1.730 176.576 174.700 0.243 0.000 1.040 529 T CA 1.459 63.735 62.100 0.294 0.000 1.141 529 T CB -0.215 68.790 68.868 0.229 0.000 0.868 529 T HN 0.382 nan 8.240 nan 0.000 0.444 530 E N 0.719 121.011 120.200 0.154 0.000 2.038 530 E HA -0.147 4.187 4.350 -0.027 0.000 0.195 530 E C 2.579 179.262 176.600 0.139 0.000 1.000 530 E CA 1.700 58.169 56.400 0.114 0.000 0.803 530 E CB -0.365 29.375 29.700 0.067 0.000 0.750 530 E HN 0.502 nan 8.360 nan 0.000 0.448 531 V N -0.800 119.218 119.914 0.173 0.000 2.379 531 V HA -0.170 3.934 4.120 -0.027 0.000 0.245 531 V C 2.119 178.328 176.094 0.191 0.000 1.044 531 V CA 1.464 63.864 62.300 0.166 0.000 1.036 531 V CB -0.778 31.148 31.823 0.171 0.000 0.664 531 V HN 0.179 nan 8.190 nan 0.000 0.453 532 F N 1.017 121.056 119.950 0.147 0.000 2.134 532 F HA -0.137 4.373 4.527 -0.028 0.000 0.299 532 F C 2.415 178.302 175.800 0.144 0.000 1.097 532 F CA 1.966 60.057 58.000 0.151 0.000 1.264 532 F CB -0.718 38.394 39.000 0.188 0.000 1.001 532 F HN 0.234 nan 8.300 nan 0.000 0.479 533 C N 0.210 119.607 119.300 0.162 0.000 2.425 533 C HA -0.183 4.261 4.460 -0.027 0.000 0.277 533 C C 2.769 177.771 174.990 0.021 0.000 1.280 533 C CA 1.434 60.495 59.018 0.072 0.000 1.744 533 C CB -1.264 26.554 27.740 0.131 0.000 1.989 533 C HN 0.656 nan 8.230 nan 0.000 0.491 534 Q N 0.885 120.712 119.800 0.045 0.000 2.020 534 Q HA -0.183 4.141 4.340 -0.027 0.000 0.202 534 Q C 2.237 178.284 176.000 0.079 0.000 0.982 534 Q CA 1.886 57.745 55.803 0.094 0.000 0.838 534 Q CB -0.085 28.716 28.738 0.106 0.000 0.899 534 Q HN 0.667 nan 8.270 nan 0.000 0.423 535 E N 0.305 120.493 120.200 -0.020 0.000 2.051 535 E HA -0.191 4.143 4.350 -0.027 0.000 0.192 535 E C 2.010 178.533 176.600 -0.128 0.000 0.991 535 E CA 1.161 57.521 56.400 -0.067 0.000 0.799 535 E CB -0.447 29.197 29.700 -0.094 0.000 0.748 535 E HN 0.489 nan 8.360 nan 0.000 0.449 536 A N 1.288 123.920 122.820 -0.312 0.000 1.933 536 A HA -0.151 4.153 4.320 -0.027 0.000 0.218 536 A C 2.037 179.597 177.584 -0.039 0.000 1.175 536 A CA 1.167 53.035 52.037 -0.282 0.000 0.628 536 A CB -0.835 17.804 19.000 -0.600 0.000 0.814 536 A HN 0.247 nan 8.150 nan 0.000 0.444 537 F N 1.344 121.236 119.950 -0.097 0.000 2.186 537 F HA -0.168 4.342 4.527 -0.027 0.000 0.299 537 F C 2.040 177.850 175.800 0.016 0.000 1.090 537 F CA 1.814 59.804 58.000 -0.017 0.000 1.307 537 F CB -0.165 38.829 39.000 -0.010 0.000 1.019 537 F HN 0.206 nan 8.300 nan 0.000 0.489 538 N N 0.775 119.548 118.700 0.121 0.000 2.104 538 N HA -0.188 4.536 4.740 -0.027 0.000 0.190 538 N C 1.732 177.192 175.510 -0.083 0.000 1.024 538 N CA 1.746 54.814 53.050 0.029 0.000 0.853 538 N CB -0.503 38.017 38.487 0.054 0.000 1.008 538 N HN 0.485 nan 8.380 nan 0.000 0.424 539 E N 0.482 120.633 120.200 -0.080 0.000 2.077 539 E HA -0.094 4.240 4.350 -0.027 0.000 0.193 539 E C 2.040 178.588 176.600 -0.086 0.000 0.989 539 E CA 0.628 56.963 56.400 -0.110 0.000 0.800 539 E CB -0.122 29.574 29.700 -0.008 0.000 0.746 539 E HN 0.342 nan 8.360 nan 0.000 0.452 540 I N 1.245 121.765 120.570 -0.083 0.000 2.163 540 I HA -0.309 3.844 4.170 -0.027 0.000 0.243 540 I C 2.691 178.696 176.117 -0.186 0.000 1.085 540 I CA 1.341 62.576 61.300 -0.108 0.000 1.347 540 I CB -0.217 37.629 38.000 -0.256 0.000 1.044 540 I HN 0.165 nan 8.210 nan 0.000 0.408 541 E N 1.169 121.181 120.200 -0.315 0.000 2.058 541 E HA -0.271 4.062 4.350 -0.027 0.000 0.194 541 E C 2.243 178.766 176.600 -0.129 0.000 0.997 541 E CA 1.472 57.736 56.400 -0.227 0.000 0.801 541 E CB -0.065 29.520 29.700 -0.193 0.000 0.746 541 E HN 0.493 nan 8.360 nan 0.000 0.450 542 A N 0.902 123.630 122.820 -0.154 0.000 1.902 542 A HA -0.197 4.106 4.320 -0.027 0.000 0.217 542 A C 1.998 179.488 177.584 -0.158 0.000 1.181 542 A CA 1.583 53.519 52.037 -0.169 0.000 0.623 542 A CB -0.827 18.034 19.000 -0.232 0.000 0.818 542 A HN 0.391 nan 8.150 nan 0.000 0.443 543 H N -0.317 118.720 119.070 -0.054 0.000 2.387 543 H HA -0.025 4.515 4.556 -0.027 0.000 0.299 543 H C 2.564 177.867 175.328 -0.042 0.000 1.090 543 H CA 1.398 57.422 56.048 -0.040 0.000 1.332 543 H CB -0.557 29.183 29.762 -0.036 0.000 1.386 543 H HN 0.527 nan 8.280 nan 0.000 0.516 544 A N 1.271 124.122 122.820 0.051 0.000 1.877 544 A HA -0.182 4.122 4.320 -0.027 0.000 0.216 544 A C 2.438 180.024 177.584 0.004 0.000 1.186 544 A CA 1.674 53.715 52.037 0.007 0.000 0.620 544 A CB -0.398 18.580 19.000 -0.037 0.000 0.822 544 A HN 0.303 nan 8.150 nan 0.000 0.443 545 K N -0.456 119.937 120.400 -0.011 0.000 2.032 545 K HA -0.218 4.086 4.320 -0.027 0.000 0.209 545 K C 2.152 178.754 176.600 0.004 0.000 1.048 545 K CA 1.739 58.021 56.287 -0.009 0.000 0.927 545 K CB -0.183 32.304 32.500 -0.022 0.000 0.712 545 K HN 0.649 nan 8.250 nan 0.000 0.441 546 E N -0.422 119.783 120.200 0.008 0.000 2.058 546 E HA -0.177 4.157 4.350 -0.027 0.000 0.194 546 E C 1.603 178.223 176.600 0.033 0.000 0.997 546 E CA 1.849 58.262 56.400 0.021 0.000 0.801 546 E CB 0.047 29.766 29.700 0.031 0.000 0.746 546 E HN 0.310 nan 8.360 nan 0.000 0.450 547 T N 1.545 116.124 114.554 0.041 0.000 2.746 547 T HA -0.130 4.204 4.350 -0.027 0.000 0.267 547 T C 1.921 176.646 174.700 0.042 0.000 1.039 547 T CA 1.111 63.237 62.100 0.043 0.000 1.142 547 T CB -0.162 68.728 68.868 0.038 0.000 0.866 547 T HN 0.158 nan 8.240 nan 0.000 0.444 548 L N 0.237 121.477 121.223 0.027 0.000 2.056 548 L HA 0.014 4.337 4.340 -0.027 0.000 0.207 548 L C 2.456 179.340 176.870 0.023 0.000 1.078 548 L CA 1.187 56.040 54.840 0.022 0.000 0.749 548 L CB -0.588 41.478 42.059 0.011 0.000 0.901 548 L HN 0.248 nan 8.230 nan 0.000 0.433 549 I N 0.081 120.664 120.570 0.022 0.000 2.454 549 I HA -0.252 3.902 4.170 -0.027 0.000 0.254 549 I C 2.535 178.670 176.117 0.031 0.000 1.156 549 I CA 1.053 62.365 61.300 0.021 0.000 1.433 549 I CB -0.313 37.697 38.000 0.016 0.000 1.082 549 I HN 0.204 nan 8.210 nan 0.000 0.432 550 A N -0.501 122.347 122.820 0.046 0.000 2.132 550 A HA 0.068 4.372 4.320 -0.027 0.000 0.213 550 A C 2.217 179.858 177.584 0.094 0.000 1.154 550 A CA 0.671 52.749 52.037 0.069 0.000 0.753 550 A CB -0.071 18.975 19.000 0.076 0.000 0.826 550 A HN 0.223 nan 8.150 nan 0.000 0.469 551 V N -0.835 119.122 119.914 0.072 0.000 2.690 551 V HA 0.121 4.224 4.120 -0.027 0.000 0.240 551 V C 0.770 176.861 176.094 -0.005 0.000 1.078 551 V CA 0.746 63.079 62.300 0.056 0.000 1.102 551 V CB 0.041 31.905 31.823 0.069 0.000 0.800 551 V HN 0.337 nan 8.190 nan 0.000 0.479 552 E N 1.357 121.557 120.200 0.001 0.000 2.259 552 E HA 0.456 4.789 4.350 -0.027 0.000 0.257 552 E C -0.870 175.728 176.600 -0.004 0.000 0.998 552 E CA -0.398 55.995 56.400 -0.012 0.000 0.866 552 E CB 1.713 31.406 29.700 -0.012 0.000 1.220 552 E HN 0.546 nan 8.360 nan 0.000 0.415 553 N N -1.266 117.429 118.700 -0.009 0.000 2.825 553 N HA 0.424 5.148 4.740 -0.027 0.000 0.253 553 N C 0.524 176.030 175.510 -0.006 0.000 1.426 553 N CA 0.057 53.105 53.050 -0.005 0.000 0.851 553 N CB 1.084 39.568 38.487 -0.004 0.000 1.470 553 N HN 0.545 nan 8.380 nan 0.000 0.517 554 G N 0.892 109.690 108.800 -0.003 0.000 2.550 554 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.277 554 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.277 554 G C -0.484 174.414 174.900 -0.003 0.000 1.190 554 G CA 0.684 45.782 45.100 -0.003 0.000 0.971 554 G HN 1.213 nan 8.290 nan 0.000 0.559 562 S N -0.035 115.674 115.700 0.015 0.000 2.383 562 S HA -0.102 4.352 4.470 -0.027 0.000 0.227 562 S C 1.873 176.489 174.600 0.027 0.000 1.026 562 S CA 1.984 60.196 58.200 0.020 0.000 0.981 562 S CB 0.063 63.273 63.200 0.016 0.000 0.818 562 S HN 0.429 nan 8.310 nan 0.000 0.472 563 S N 1.484 117.198 115.700 0.023 0.000 2.383 563 S HA -0.027 4.427 4.470 -0.027 0.000 0.227 563 S C 1.684 176.307 174.600 0.037 0.000 1.026 563 S CA 1.057 59.274 58.200 0.028 0.000 0.981 563 S CB -0.462 62.749 63.200 0.019 0.000 0.818 563 S HN 0.461 nan 8.310 nan 0.000 0.472 564 L N 2.053 123.295 121.223 0.031 0.000 2.056 564 L HA 0.015 4.339 4.340 -0.027 0.000 0.207 564 L C 2.245 179.152 176.870 0.062 0.000 1.078 564 L CA 1.606 56.467 54.840 0.035 0.000 0.749 564 L CB -0.455 41.613 42.059 0.015 0.000 0.901 564 L HN 0.095 nan 8.230 nan 0.000 0.433 565 R N -0.297 120.236 120.500 0.055 0.000 2.096 565 R HA -0.218 4.106 4.340 -0.027 0.000 0.240 565 R C 2.263 178.621 176.300 0.097 0.000 1.139 565 R CA 2.198 58.339 56.100 0.069 0.000 0.952 565 R CB -0.315 30.013 30.300 0.048 0.000 0.854 565 R HN 0.390 nan 8.270 nan 0.000 0.436 566 K N 0.320 120.771 120.400 0.086 0.000 2.097 566 K HA -0.129 4.175 4.320 -0.027 0.000 0.206 566 K C 1.988 178.675 176.600 0.145 0.000 1.049 566 K CA 1.119 57.467 56.287 0.102 0.000 0.933 566 K CB -0.101 32.445 32.500 0.076 0.000 0.717 566 K HN 0.205 nan 8.250 nan 0.000 0.442 567 L N 0.603 121.909 121.223 0.139 0.000 2.395 567 L HA -0.072 4.252 4.340 -0.027 0.000 0.218 567 L C 2.148 179.211 176.870 0.322 0.000 1.130 567 L CA 1.077 56.021 54.840 0.173 0.000 0.826 567 L CB -0.357 41.770 42.059 0.113 0.000 0.941 567 L HN 0.347 nan 8.230 nan 0.000 0.451 568 T N -4.073 110.682 114.554 0.335 0.000 3.001 568 T HA 0.035 4.369 4.350 -0.027 0.000 0.251 568 T C 1.027 176.014 174.700 0.478 0.000 1.040 568 T CA -0.456 61.970 62.100 0.543 0.000 0.985 568 T CB 0.028 69.120 68.868 0.372 0.000 1.011 568 T HN 0.095 nan 8.240 nan 0.000 0.509 569 R N 2.938 123.616 120.500 0.296 0.000 2.538 569 R HA 0.191 4.515 4.340 -0.027 0.000 0.282 569 R C -0.099 176.355 176.300 0.257 0.000 1.009 569 R CA 0.345 56.558 56.100 0.189 0.000 1.063 569 R CB -0.033 30.343 30.300 0.127 0.000 0.945 569 R HN 0.718 nan 8.270 nan 0.000 0.414 570 H N 0.044 119.139 119.070 0.042 0.000 2.904 570 H HA 0.120 4.660 4.556 -0.027 0.000 0.290 570 H C -1.615 173.697 175.328 -0.028 0.000 1.437 570 H CA -0.891 55.139 56.048 -0.031 0.000 1.147 570 H CB 0.759 30.485 29.762 -0.060 0.000 1.824 570 H HN 0.458 nan 8.280 nan 0.000 0.505 571 T N 4.674 119.241 114.554 0.022 0.000 2.747 571 T HA 0.287 4.621 4.350 -0.027 0.000 0.301 571 T C -2.163 172.553 174.700 0.026 0.000 0.952 571 T CA -0.873 61.206 62.100 -0.034 0.000 0.983 571 T CB 0.648 69.508 68.868 -0.012 0.000 0.930 571 T HN 0.313 nan 8.240 nan 0.000 0.494 572 P HA 0.263 nan 4.420 nan 0.000 0.272 572 P C -0.325 177.005 177.300 0.050 0.000 1.223 572 P CA -0.532 62.577 63.100 0.015 0.000 0.784 572 P CB 0.925 32.591 31.700 -0.056 0.000 0.923 573 L N 1.656 122.925 121.223 0.078 0.000 2.439 573 L HA 0.274 4.597 4.340 -0.027 0.000 0.261 573 L C 1.095 177.990 176.870 0.042 0.000 1.153 573 L CA -0.589 54.283 54.840 0.054 0.000 0.808 573 L CB 0.110 42.205 42.059 0.060 0.000 1.126 573 L HN 0.372 nan 8.230 nan 0.000 0.460 574 N N 0.796 119.515 118.700 0.031 0.000 2.521 574 N HA 0.105 4.829 4.740 -0.027 0.000 0.236 574 N C 0.494 176.025 175.510 0.036 0.000 1.067 574 N CA -0.342 52.725 53.050 0.029 0.000 0.939 574 N CB 1.222 39.721 38.487 0.020 0.000 1.201 574 N HN 0.469 nan 8.380 nan 0.000 0.511 575 V N 2.511 122.452 119.914 0.044 0.000 3.129 575 V HA 0.015 4.119 4.120 -0.027 0.000 0.259 575 V C 1.858 177.984 176.094 0.053 0.000 1.116 575 V CA 0.847 63.180 62.300 0.054 0.000 1.127 575 V CB -0.668 31.195 31.823 0.066 0.000 0.742 575 V HN 0.526 nan 8.190 nan 0.000 0.474 576 I N 0.876 121.473 120.570 0.045 0.000 2.142 576 I HA -0.085 4.068 4.170 -0.027 0.000 0.240 576 I C 0.091 176.232 176.117 0.041 0.000 1.078 576 I CA 1.797 63.123 61.300 0.045 0.000 1.343 576 I CB -1.500 36.522 38.000 0.037 0.000 1.046 576 I HN 0.363 nan 8.210 nan 0.000 0.405 577 P HA -0.132 nan 4.420 nan 0.000 0.218 577 P C 1.302 178.617 177.300 0.025 0.000 1.149 577 P CA 1.401 64.515 63.100 0.025 0.000 0.817 577 P CB -0.032 31.677 31.700 0.016 0.000 0.785 578 K N -0.035 120.382 120.400 0.029 0.000 2.148 578 K HA -0.083 4.220 4.320 -0.027 0.000 0.204 578 K C 1.957 178.583 176.600 0.042 0.000 1.050 578 K CA 1.166 57.469 56.287 0.027 0.000 0.942 578 K CB -0.175 32.345 32.500 0.033 0.000 0.724 578 K HN 0.145 nan 8.250 nan 0.000 0.446 579 K N 0.525 120.963 120.400 0.063 0.000 2.155 579 K HA -0.057 4.247 4.320 -0.027 0.000 0.203 579 K C 2.104 178.747 176.600 0.073 0.000 1.052 579 K CA 0.904 57.243 56.287 0.086 0.000 0.948 579 K CB 0.031 32.590 32.500 0.100 0.000 0.728 579 K HN 0.083 nan 8.250 nan 0.000 0.448 580 R N 0.877 121.409 120.500 0.054 0.000 2.081 580 R HA -0.141 4.183 4.340 -0.027 0.000 0.235 580 R C 2.211 178.528 176.300 0.028 0.000 1.131 580 R CA 1.317 57.444 56.100 0.044 0.000 0.960 580 R CB -0.108 30.213 30.300 0.035 0.000 0.856 580 R HN 0.290 nan 8.270 nan 0.000 0.436 581 E N 0.849 121.058 120.200 0.014 0.000 2.051 581 E HA -0.172 4.162 4.350 -0.027 0.000 0.192 581 E C 1.992 178.580 176.600 -0.019 0.000 0.991 581 E CA 1.000 57.394 56.400 -0.010 0.000 0.799 581 E CB -0.009 29.676 29.700 -0.025 0.000 0.748 581 E HN 0.246 nan 8.360 nan 0.000 0.449 582 I N 0.866 121.433 120.570 -0.005 0.000 2.151 582 I HA -0.341 3.813 4.170 -0.027 0.000 0.243 582 I C 2.512 178.659 176.117 0.050 0.000 1.080 582 I CA 1.344 62.647 61.300 0.006 0.000 1.339 582 I CB -0.336 37.729 38.000 0.109 0.000 1.039 582 I HN 0.169 nan 8.210 nan 0.000 0.409 583 A N 0.404 123.266 122.820 0.070 0.000 1.969 583 A HA -0.090 4.214 4.320 -0.027 0.000 0.218 583 A C 2.515 180.126 177.584 0.045 0.000 1.169 583 A CA 1.608 53.692 52.037 0.078 0.000 0.635 583 A CB -0.745 18.303 19.000 0.081 0.000 0.810 583 A HN 0.450 nan 8.150 nan 0.000 0.445 584 A N -0.075 122.758 122.820 0.022 0.000 1.933 584 A HA -0.163 4.141 4.320 -0.027 0.000 0.218 584 A C 2.088 179.670 177.584 -0.002 0.000 1.175 584 A CA 2.108 54.148 52.037 0.005 0.000 0.628 584 A CB -0.371 18.626 19.000 -0.006 0.000 0.814 584 A HN 0.533 nan 8.150 nan 0.000 0.444 585 K N -0.574 119.819 120.400 -0.012 0.000 2.167 585 K HA 0.008 4.312 4.320 -0.027 0.000 0.203 585 K C 1.642 178.244 176.600 0.003 0.000 1.052 585 K CA 0.972 57.244 56.287 -0.025 0.000 0.956 585 K CB -0.137 32.322 32.500 -0.068 0.000 0.735 585 K HN 0.329 nan 8.250 nan 0.000 0.451 586 I N 1.269 121.862 120.570 0.038 0.000 2.252 586 I HA -0.217 3.937 4.170 -0.027 0.000 0.245 586 I C 2.010 178.162 176.117 0.059 0.000 1.102 586 I CA 1.345 62.690 61.300 0.074 0.000 1.385 586 I CB -0.838 37.239 38.000 0.128 0.000 1.064 586 I HN 0.224 nan 8.210 nan 0.000 0.414 587 L N 0.131 121.380 121.223 0.043 0.000 2.291 587 L HA -0.155 4.169 4.340 -0.027 0.000 0.214 587 L C 2.442 179.319 176.870 0.012 0.000 1.120 587 L CA 0.714 55.571 54.840 0.028 0.000 0.799 587 L CB -0.375 41.693 42.059 0.014 0.000 0.925 587 L HN 0.177 nan 8.230 nan 0.000 0.446 588 E N 0.486 120.690 120.200 0.007 0.000 2.051 588 E HA -0.177 4.157 4.350 -0.027 0.000 0.189 588 E C 1.584 178.186 176.600 0.005 0.000 0.979 588 E CA 1.321 57.720 56.400 -0.001 0.000 0.803 588 E CB 0.056 29.750 29.700 -0.010 0.000 0.761 588 E HN 0.325 nan 8.360 nan 0.000 0.451 589 D N 0.507 120.914 120.400 0.011 0.000 2.323 589 D HA -0.052 4.572 4.640 -0.027 0.000 0.209 589 D C -0.120 176.201 176.300 0.035 0.000 0.973 589 D CA 0.563 54.573 54.000 0.018 0.000 0.874 589 D CB 0.023 40.830 40.800 0.013 0.000 0.930 589 D HN 0.292 nan 8.370 nan 0.000 0.521 590 E N 0.156 120.382 120.200 0.044 0.000 2.476 590 E HA -0.254 4.080 4.350 -0.027 0.000 0.251 590 E C 0.028 176.678 176.600 0.084 0.000 1.130 590 E CA 0.469 56.905 56.400 0.059 0.000 0.736 590 E CB -1.194 28.533 29.700 0.045 0.000 1.298 590 E HN 0.531 nan 8.360 nan 0.000 0.400 591 R N -1.254 119.307 120.500 0.101 0.000 2.741 591 R HA 0.356 4.680 4.340 -0.027 0.000 0.276 591 R C -1.075 175.335 176.300 0.184 0.000 1.028 591 R CA -1.026 55.160 56.100 0.143 0.000 0.865 591 R CB 0.449 30.825 30.300 0.126 0.000 1.268 591 R HN 0.026 nan 8.270 nan 0.000 0.475 592 Y N 1.946 122.310 120.300 0.107 0.000 2.465 592 Y HA 0.365 4.899 4.550 -0.027 0.000 0.331 592 Y C -0.695 175.287 175.900 0.137 0.000 1.102 592 Y CA 0.952 59.131 58.100 0.131 0.000 1.358 592 Y CB 0.928 39.458 38.460 0.117 0.000 1.213 592 Y HN 0.796 nan 8.280 nan 0.000 0.525 593 T N 4.415 118.745 114.554 -0.374 0.000 2.901 593 T HA 0.732 5.066 4.350 -0.027 0.000 0.293 593 T C -0.523 173.934 174.700 -0.406 0.000 1.084 593 T CA -0.376 61.520 62.100 -0.339 0.000 1.008 593 T CB 1.167 69.957 68.868 -0.131 0.000 1.170 593 T HN 0.868 nan 8.240 nan 0.000 0.509 594 V N 0.000 119.767 119.914 -0.246 0.000 2.409 594 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 594 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 594 V CB 0.000 31.849 31.823 0.043 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556