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 3cps_1_B DATA FIRST_RESID 18 DATA SEQUENCE GTLGINGFGR IGRLVLRACM ERNDITVVAI NDPFMDVEYM AYLLKYDSVH DATA SEQUENCE GNFNGTVEVS XKDLCINGKV VKVFQAKDPA EIPWGASGAQ IVCESTGVFT DATA SEQUENCE TEEKASLHLK GGAKKVIISA PPKDNVPMYV MGVNNTEYDP SKFNVISNAS DATA SEQUENCE CTTNCLAPLA KIINDKFGIV EGLMTTVHSL TANQLTVDGP SKXXXDWRAG DATA SEQUENCE RCAGNNIIPA STGAAKAVGK VIPALNGKLT GMAIRVPTPD VSVVDLTCKL DATA SEQUENCE AKPASIEEIY QAVKEASNGP MKGIMGYTSD DVVSTDFIGC KYSSIFDKNA DATA SEQUENCE CIALNDSFVK LISWYDNESG YSNRLVDLAV YVASRGL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.892 174.900 -0.013 0.000 0.946 18 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 19 T N -0.927 113.617 114.554 -0.016 0.000 2.908 19 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 19 T C -0.954 173.727 174.700 -0.032 0.000 1.034 19 T CA -0.902 61.193 62.100 -0.008 0.000 1.010 19 T CB 2.318 71.194 68.868 0.013 0.000 1.068 19 T HN 0.897 nan 8.240 nan 0.000 0.481 20 L N 1.610 122.817 121.223 -0.026 0.000 2.385 20 L HA 0.809 5.149 4.340 -0.000 0.000 0.273 20 L C 0.051 176.889 176.870 -0.055 0.000 0.990 20 L CA -0.136 54.665 54.840 -0.066 0.000 0.821 20 L CB 1.836 43.867 42.059 -0.047 0.000 1.279 20 L HN 1.105 nan 8.230 nan 0.000 0.412 21 G N 5.076 113.763 108.800 -0.187 0.000 2.416 21 G HA2 0.642 4.602 3.960 -0.000 0.000 0.329 21 G HA3 0.642 4.602 3.960 -0.000 0.000 0.329 21 G C -1.059 173.689 174.900 -0.253 0.000 1.173 21 G CA -0.466 44.520 45.100 -0.190 0.000 0.929 21 G HN 0.549 nan 8.290 nan 0.000 0.475 22 I N 1.846 122.450 120.570 0.056 0.000 2.355 22 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 22 I C -0.554 175.725 176.117 0.271 0.000 0.999 22 I CA -0.849 60.513 61.300 0.102 0.000 1.163 22 I CB 1.851 39.949 38.000 0.163 0.000 1.316 22 I HN 0.280 nan 8.210 nan 0.000 0.454 23 N N 4.972 123.803 118.700 0.219 0.000 2.439 23 N HA 0.539 5.279 4.740 -0.000 0.000 0.249 23 N C -0.110 175.589 175.510 0.314 0.000 1.003 23 N CA 0.293 53.566 53.050 0.372 0.000 0.942 23 N CB 1.149 39.921 38.487 0.475 0.000 1.115 23 N HN 0.840 nan 8.380 nan 0.000 0.505 24 G N 3.109 112.092 108.800 0.306 0.000 3.081 24 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.603 24 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.603 24 G C -0.661 174.431 174.900 0.320 0.000 1.106 24 G CA -0.773 44.489 45.100 0.271 0.000 1.001 24 G HN 0.493 nan 8.290 nan 0.000 0.445 25 F N 3.823 123.834 119.950 0.102 0.000 2.752 25 F HA 0.520 5.047 4.527 -0.000 0.000 0.332 25 F C 1.177 177.011 175.800 0.056 0.000 1.188 25 F CA -0.319 57.724 58.000 0.072 0.000 1.296 25 F CB -0.155 38.877 39.000 0.054 0.000 1.526 25 F HN 0.596 nan 8.300 nan 0.000 0.576 26 G N 1.336 110.174 108.800 0.064 0.000 2.714 26 G HA2 0.137 4.097 3.960 -0.000 0.000 0.197 26 G HA3 0.137 4.097 3.960 -0.000 0.000 0.197 26 G C 1.138 175.995 174.900 -0.072 0.000 1.449 26 G CA -0.320 44.776 45.100 -0.007 0.000 1.065 26 G HN 0.131 nan 8.290 nan 0.000 0.575 27 R N -0.690 119.802 120.500 -0.013 0.000 2.073 27 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 27 R C 2.459 178.767 176.300 0.013 0.000 1.134 27 R CA 0.786 56.886 56.100 -0.000 0.000 0.952 27 R CB -0.949 29.377 30.300 0.043 0.000 0.850 27 R HN 0.401 nan 8.270 nan 0.000 0.433 28 I N -0.211 120.395 120.570 0.059 0.000 2.286 28 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 28 I C 2.361 178.532 176.117 0.090 0.000 1.104 28 I CA 1.472 62.838 61.300 0.111 0.000 1.397 28 I CB -1.788 36.322 38.000 0.183 0.000 1.072 28 I HN 0.194 nan 8.210 nan 0.000 0.417 29 G N 0.961 109.817 108.800 0.093 0.000 2.422 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 29 G C 1.889 176.858 174.900 0.115 0.000 1.146 29 G CA 0.274 45.473 45.100 0.165 0.000 0.769 29 G HN 0.316 nan 8.290 nan 0.000 0.547 30 R N -0.400 119.970 120.500 -0.216 0.000 2.090 30 R HA 0.154 4.494 4.340 -0.000 0.000 0.228 30 R C 2.556 178.795 176.300 -0.102 0.000 1.110 30 R CA 0.616 56.450 56.100 -0.443 0.000 0.973 30 R CB -0.391 29.489 30.300 -0.698 0.000 0.869 30 R HN 0.327 nan 8.270 nan 0.000 0.440 31 L N 0.179 121.363 121.223 -0.065 0.000 2.179 31 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 31 L C 2.342 179.213 176.870 0.000 0.000 1.096 31 L CA 0.475 55.285 54.840 -0.049 0.000 0.779 31 L CB -0.198 41.800 42.059 -0.103 0.000 0.922 31 L HN -0.035 nan 8.230 nan 0.000 0.443 32 V N 0.220 120.156 119.914 0.037 0.000 2.287 32 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 32 V C 2.378 178.519 176.094 0.078 0.000 1.053 32 V CA 2.039 64.369 62.300 0.050 0.000 1.027 32 V CB -0.277 31.584 31.823 0.064 0.000 0.646 32 V HN 0.369 nan 8.190 nan 0.000 0.447 33 L N -0.328 120.979 121.223 0.141 0.000 2.012 33 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 33 L C 2.797 179.772 176.870 0.176 0.000 1.073 33 L CA 1.819 56.769 54.840 0.183 0.000 0.748 33 L CB -0.356 41.897 42.059 0.323 0.000 0.891 33 L HN 0.193 nan 8.230 nan 0.000 0.431 34 R N -0.486 120.117 120.500 0.171 0.000 2.127 34 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 34 R C 2.219 178.568 176.300 0.081 0.000 1.134 34 R CA 1.263 57.476 56.100 0.189 0.000 0.975 34 R CB -0.486 29.890 30.300 0.128 0.000 0.865 34 R HN 0.554 nan 8.270 nan 0.000 0.447 35 A N 0.335 123.180 122.820 0.040 0.000 1.897 35 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 35 A C 2.384 179.977 177.584 0.015 0.000 1.181 35 A CA 1.138 53.178 52.037 0.005 0.000 0.620 35 A CB -0.610 18.382 19.000 -0.013 0.000 0.821 35 A HN 0.416 nan 8.150 nan 0.000 0.443 36 C N -0.582 118.740 119.300 0.037 0.000 2.425 36 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 36 C C 2.793 177.810 174.990 0.045 0.000 1.280 36 C CA 1.173 60.213 59.018 0.036 0.000 1.744 36 C CB -1.008 26.760 27.740 0.045 0.000 1.989 36 C HN 0.561 nan 8.230 nan 0.000 0.491 37 M N 0.639 120.286 119.600 0.079 0.000 2.374 37 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 37 M C 1.692 178.003 176.300 0.018 0.000 1.067 37 M CA 1.305 56.656 55.300 0.084 0.000 1.103 37 M CB -1.310 31.403 32.600 0.189 0.000 1.402 37 M HN 0.514 nan 8.290 nan 0.000 0.444 38 E N 0.058 120.255 120.200 -0.004 0.000 2.511 38 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 38 E C 0.217 176.804 176.600 -0.022 0.000 1.066 38 E CA 0.265 56.646 56.400 -0.031 0.000 0.871 38 E CB 0.321 29.995 29.700 -0.043 0.000 0.863 38 E HN 0.428 nan 8.360 nan 0.000 0.520 39 R N 0.346 120.841 120.500 -0.007 0.000 2.854 39 R HA 0.248 4.588 4.340 -0.000 0.000 0.271 39 R C -0.049 176.251 176.300 -0.001 0.000 0.994 39 R CA -0.562 55.533 56.100 -0.007 0.000 0.945 39 R CB 0.892 31.188 30.300 -0.007 0.000 1.194 39 R HN -0.016 nan 8.270 nan 0.000 0.476 40 N N -0.305 118.394 118.700 -0.003 0.000 2.238 40 N HA -0.027 4.713 4.740 -0.000 0.000 0.235 40 N C -0.505 175.005 175.510 0.000 0.000 1.209 40 N CA -0.167 52.883 53.050 0.000 0.000 0.879 40 N CB 0.377 38.863 38.487 -0.001 0.000 1.136 40 N HN 0.577 nan 8.380 nan 0.000 0.517 41 D N -0.446 119.953 120.400 -0.001 0.000 2.469 41 D HA 0.301 4.941 4.640 -0.000 0.000 0.215 41 D C 0.091 176.388 176.300 -0.004 0.000 1.154 41 D CA -0.324 53.674 54.000 -0.002 0.000 0.832 41 D CB 0.591 41.390 40.800 -0.002 0.000 1.008 41 D HN 0.388 nan 8.370 nan 0.000 0.506 42 I N 0.249 120.818 120.570 -0.002 0.000 2.787 42 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 42 I C -1.839 174.282 176.117 0.006 0.000 1.365 42 I CA -0.334 60.964 61.300 -0.003 0.000 1.029 42 I CB 2.223 40.218 38.000 -0.010 0.000 1.313 42 I HN -0.023 nan 8.210 nan 0.000 0.431 43 T N 3.993 118.552 114.554 0.008 0.000 2.848 43 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 43 T C -0.756 173.956 174.700 0.021 0.000 0.995 43 T CA -0.666 61.445 62.100 0.019 0.000 0.970 43 T CB 1.516 70.396 68.868 0.019 0.000 0.976 43 T HN 0.308 nan 8.240 nan 0.000 0.441 44 V N 4.632 124.565 119.914 0.032 0.000 2.488 44 V HA 0.285 4.405 4.120 -0.000 0.000 0.277 44 V C 1.493 177.608 176.094 0.035 0.000 1.046 44 V CA 0.106 62.427 62.300 0.035 0.000 0.986 44 V CB 0.967 32.819 31.823 0.047 0.000 0.989 44 V HN 0.974 nan 8.190 nan 0.000 0.475 45 V N 1.538 121.484 119.914 0.053 0.000 3.612 45 V HA 0.768 4.888 4.120 -0.000 0.000 0.268 45 V C 0.507 176.654 176.094 0.087 0.000 1.365 45 V CA 0.585 62.923 62.300 0.063 0.000 1.044 45 V CB 0.287 32.159 31.823 0.081 0.000 0.820 45 V HN 0.907 nan 8.190 nan 0.000 0.444 46 A N 0.419 123.328 122.820 0.148 0.000 2.517 46 A HA 0.870 5.190 4.320 -0.000 0.000 0.297 46 A C -1.267 176.451 177.584 0.223 0.000 1.050 46 A CA -0.482 51.687 52.037 0.220 0.000 0.694 46 A CB 1.651 20.962 19.000 0.520 0.000 1.277 46 A HN 0.330 nan 8.150 nan 0.000 0.400 47 I N 1.576 122.170 120.570 0.040 0.000 2.498 47 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 47 I C -0.462 175.695 176.117 0.067 0.000 1.032 47 I CA -0.651 60.641 61.300 -0.014 0.000 1.073 47 I CB 2.423 40.153 38.000 -0.450 0.000 1.251 47 I HN 0.681 nan 8.210 nan 0.000 0.426 48 N N 4.027 122.853 118.700 0.211 0.000 2.399 48 N HA 0.404 5.144 4.740 -0.000 0.000 0.280 48 N C -1.705 173.899 175.510 0.157 0.000 1.008 48 N CA -0.311 52.845 53.050 0.178 0.000 0.894 48 N CB 1.397 39.997 38.487 0.189 0.000 1.273 48 N HN 0.510 nan 8.380 nan 0.000 0.486 49 D N 4.140 124.593 120.400 0.089 0.000 2.318 49 D HA 0.215 4.855 4.640 -0.000 0.000 0.233 49 D C -2.179 174.114 176.300 -0.012 0.000 1.348 49 D CA -1.338 52.708 54.000 0.077 0.000 0.983 49 D CB 1.929 42.829 40.800 0.167 0.000 1.416 49 D HN 0.349 nan 8.370 nan 0.000 0.558 50 P HA -0.033 nan 4.420 nan 0.000 0.225 50 P C 0.889 178.065 177.300 -0.207 0.000 1.148 50 P CA 0.471 63.409 63.100 -0.270 0.000 0.779 50 P CB 0.004 31.410 31.700 -0.491 0.000 0.780 51 F N 0.101 120.104 119.950 0.089 0.000 2.660 51 F HA 0.344 4.871 4.527 -0.000 0.000 0.302 51 F C 1.231 177.076 175.800 0.075 0.000 1.103 51 F CA -0.262 57.784 58.000 0.076 0.000 1.340 51 F CB -0.535 38.498 39.000 0.055 0.000 1.048 51 F HN -0.076 nan 8.300 nan 0.000 0.551 52 M N -0.651 119.078 119.600 0.214 0.000 2.294 52 M HA 0.403 4.883 4.480 -0.000 0.000 0.280 52 M C -1.444 174.974 176.300 0.196 0.000 1.085 52 M CA -0.974 54.453 55.300 0.212 0.000 0.969 52 M CB 2.087 34.707 32.600 0.033 0.000 1.770 52 M HN -0.064 nan 8.290 nan 0.000 0.485 53 D N 2.887 123.428 120.400 0.235 0.000 2.414 53 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 53 D C 0.993 177.374 176.300 0.135 0.000 1.252 53 D CA -0.513 53.574 54.000 0.144 0.000 0.999 53 D CB 0.567 41.435 40.800 0.114 0.000 1.093 53 D HN 0.438 nan 8.370 nan 0.000 0.515 54 V N 0.359 120.310 119.914 0.061 0.000 2.282 54 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 54 V C 2.365 178.512 176.094 0.089 0.000 1.057 54 V CA 2.462 64.781 62.300 0.032 0.000 1.032 54 V CB -1.168 30.646 31.823 -0.014 0.000 0.645 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 E N -0.754 119.505 120.200 0.098 0.000 2.058 55 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 55 E C 2.036 178.771 176.600 0.226 0.000 0.997 55 E CA 1.777 58.245 56.400 0.113 0.000 0.801 55 E CB -0.500 29.231 29.700 0.052 0.000 0.746 55 E HN 0.744 nan 8.360 nan 0.000 0.450 56 Y N 0.176 120.546 120.300 0.116 0.000 2.145 56 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 56 Y C 2.278 178.337 175.900 0.266 0.000 1.145 56 Y CA 0.990 59.201 58.100 0.185 0.000 1.148 56 Y CB -0.013 38.538 38.460 0.153 0.000 0.981 56 Y HN 0.052 nan 8.280 nan 0.000 0.507 57 M N -0.419 119.414 119.600 0.388 0.000 2.073 57 M HA -0.334 4.146 4.480 -0.000 0.000 0.258 57 M C 2.556 179.052 176.300 0.327 0.000 1.070 57 M CA 1.814 57.333 55.300 0.364 0.000 1.103 57 M CB -0.597 32.114 32.600 0.185 0.000 1.321 57 M HN 0.423 nan 8.290 nan 0.000 0.405 58 A N -0.475 122.472 122.820 0.212 0.000 1.927 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 58 A C 1.985 179.654 177.584 0.142 0.000 1.185 58 A CA 2.126 54.235 52.037 0.121 0.000 0.639 58 A CB -1.254 17.804 19.000 0.096 0.000 0.820 58 A HN 0.672 nan 8.150 nan 0.000 0.451 59 Y N 0.074 120.473 120.300 0.164 0.000 2.184 59 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 59 Y C 1.896 177.944 175.900 0.246 0.000 1.129 59 Y CA 1.787 60.026 58.100 0.232 0.000 1.144 59 Y CB -0.283 38.358 38.460 0.302 0.000 0.995 59 Y HN 0.179 nan 8.280 nan 0.000 0.513 60 L N -0.306 120.996 121.223 0.132 0.000 2.291 60 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 60 L C 2.234 179.022 176.870 -0.138 0.000 1.120 60 L CA 0.581 55.383 54.840 -0.063 0.000 0.799 60 L CB -0.463 41.601 42.059 0.009 0.000 0.925 60 L HN 0.346 nan 8.230 nan 0.000 0.446 61 L N 0.028 121.202 121.223 -0.081 0.000 2.044 61 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 61 L C 2.487 179.256 176.870 -0.168 0.000 1.075 61 L CA 1.798 56.552 54.840 -0.142 0.000 0.747 61 L CB -0.556 41.454 42.059 -0.082 0.000 0.903 61 L HN 0.072 nan 8.230 nan 0.000 0.435 62 K N -1.561 118.699 120.400 -0.234 0.000 2.057 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 62 K C -0.358 176.010 176.600 -0.385 0.000 1.049 62 K CA 1.000 57.082 56.287 -0.342 0.000 0.931 62 K CB -0.029 32.129 32.500 -0.569 0.000 0.714 62 K HN 0.231 nan 8.250 nan 0.000 0.440 63 Y N 0.223 120.425 120.300 -0.164 0.000 2.352 63 Y HA 0.305 4.855 4.550 -0.000 0.000 0.339 63 Y C -0.594 175.217 175.900 -0.149 0.000 0.992 63 Y CA -1.463 56.530 58.100 -0.179 0.000 1.100 63 Y CB 1.654 39.906 38.460 -0.346 0.000 1.192 63 Y HN -0.060 nan 8.280 nan 0.000 0.458 64 D N 0.966 121.427 120.400 0.102 0.000 2.855 64 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 64 D C -0.079 176.248 176.300 0.045 0.000 1.277 64 D CA -0.124 53.914 54.000 0.062 0.000 0.918 64 D CB 2.037 42.898 40.800 0.101 0.000 1.462 64 D HN 0.525 nan 8.370 nan 0.000 0.559 65 S N 1.475 117.185 115.700 0.016 0.000 2.442 65 S HA -0.067 4.403 4.470 -0.000 0.000 0.236 65 S C 1.707 176.271 174.600 -0.061 0.000 1.007 65 S CA 0.620 58.813 58.200 -0.012 0.000 0.965 65 S CB 0.479 63.673 63.200 -0.009 0.000 0.773 65 S HN 0.460 nan 8.310 nan 0.000 0.504 66 V N -0.225 119.618 119.914 -0.118 0.000 2.908 66 V HA 0.109 4.229 4.120 -0.000 0.000 0.240 66 V C 1.132 176.999 176.094 -0.379 0.000 1.117 66 V CA 0.568 62.682 62.300 -0.309 0.000 1.133 66 V CB -0.232 31.287 31.823 -0.507 0.000 0.857 66 V HN 0.464 nan 8.190 nan 0.000 0.478 67 H N 0.496 119.570 119.070 0.007 0.000 2.542 67 H HA 0.481 5.037 4.556 -0.000 0.000 0.283 67 H C 1.175 176.508 175.328 0.009 0.000 1.059 67 H CA 0.817 56.869 56.048 0.006 0.000 1.162 67 H CB 0.363 30.131 29.762 0.010 0.000 1.539 67 H HN 0.470 nan 8.280 nan 0.000 0.543 68 G N 1.711 110.559 108.800 0.080 0.000 2.855 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.352 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.352 68 G C -0.373 174.579 174.900 0.087 0.000 1.415 68 G CA -0.772 44.369 45.100 0.068 0.000 0.871 68 G HN 0.333 nan 8.290 nan 0.000 0.543 69 N N -0.508 118.240 118.700 0.080 0.000 2.407 69 N HA 0.282 5.022 4.740 -0.000 0.000 0.250 69 N C 0.415 175.961 175.510 0.060 0.000 1.236 69 N CA -0.004 53.084 53.050 0.064 0.000 0.879 69 N CB 0.139 38.656 38.487 0.050 0.000 1.088 69 N HN 0.589 nan 8.380 nan 0.000 0.450 70 F N 1.794 121.690 119.950 -0.090 0.000 2.608 70 F HA -0.042 4.485 4.527 -0.000 0.000 0.380 70 F C 0.977 176.748 175.800 -0.049 0.000 1.083 70 F CA -0.255 57.705 58.000 -0.067 0.000 1.266 70 F CB 0.213 39.161 39.000 -0.086 0.000 1.076 70 F HN 0.391 nan 8.300 nan 0.000 0.574 71 N N 4.296 122.547 118.700 -0.748 0.000 2.807 71 N HA 0.479 5.219 4.740 -0.000 0.000 0.259 71 N C -0.163 174.934 175.510 -0.689 0.000 1.149 71 N CA 0.780 53.499 53.050 -0.551 0.000 1.042 71 N CB -0.115 38.142 38.487 -0.383 0.000 1.367 71 N HN 0.962 nan 8.380 nan 0.000 0.516 72 G N 0.158 108.761 108.800 -0.328 0.000 2.356 72 G HA2 0.139 4.099 3.960 -0.000 0.000 0.266 72 G HA3 0.139 4.099 3.960 -0.000 0.000 0.266 72 G C -1.340 173.705 174.900 0.242 0.000 1.312 72 G CA -0.273 44.802 45.100 -0.042 0.000 0.922 72 G HN 0.483 nan 8.290 nan 0.000 0.480 73 T N -1.987 112.739 114.554 0.286 0.000 2.856 73 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 73 T C -0.710 174.073 174.700 0.137 0.000 1.008 73 T CA -0.724 61.489 62.100 0.188 0.000 0.997 73 T CB 1.960 70.884 68.868 0.093 0.000 0.992 73 T HN 1.253 nan 8.240 nan 0.000 0.454 74 V N 2.592 122.519 119.914 0.022 0.000 2.483 74 V HA 0.577 4.697 4.120 -0.000 0.000 0.297 74 V C -0.563 175.512 176.094 -0.032 0.000 1.027 74 V CA -0.783 61.469 62.300 -0.080 0.000 0.855 74 V CB 1.413 33.109 31.823 -0.211 0.000 0.995 74 V HN 1.027 nan 8.190 nan 0.000 0.424 75 E N 2.880 123.065 120.200 -0.025 0.000 2.292 75 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 75 E C -1.316 175.275 176.600 -0.016 0.000 0.881 75 E CA -0.848 55.547 56.400 -0.008 0.000 0.754 75 E CB 2.899 32.600 29.700 0.001 0.000 1.201 75 E HN 0.409 nan 8.360 nan 0.000 0.425 76 V N 2.556 122.467 119.914 -0.005 0.000 2.555 76 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 76 V C 0.367 176.452 176.094 -0.016 0.000 1.044 76 V CA 0.017 62.310 62.300 -0.012 0.000 1.026 76 V CB 0.859 32.684 31.823 0.002 0.000 0.981 76 V HN 0.816 nan 8.190 nan 0.000 0.480 80 D N -0.394 119.944 120.400 -0.103 0.000 2.442 80 D HA 0.618 5.258 4.640 -0.000 0.000 0.254 80 D C -0.373 175.865 176.300 -0.104 0.000 1.069 80 D CA -0.441 53.477 54.000 -0.136 0.000 1.017 80 D CB 1.553 42.274 40.800 -0.132 0.000 1.172 80 D HN 0.325 nan 8.370 nan 0.000 0.561 81 L N 0.326 121.478 121.223 -0.119 0.000 2.343 81 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 81 L C -0.142 176.686 176.870 -0.071 0.000 1.056 81 L CA -0.668 54.116 54.840 -0.094 0.000 0.804 81 L CB 1.693 43.677 42.059 -0.124 0.000 1.203 81 L HN 0.305 nan 8.230 nan 0.000 0.440 82 C N 5.166 124.436 119.300 -0.051 0.000 2.321 82 C HA 0.579 5.039 4.460 -0.000 0.000 0.323 82 C C -0.204 174.772 174.990 -0.022 0.000 1.191 82 C CA -0.545 58.456 59.018 -0.029 0.000 1.455 82 C CB -0.798 26.933 27.740 -0.015 0.000 2.083 82 C HN 0.618 nan 8.230 nan 0.000 0.442 83 I N 6.850 127.413 120.570 -0.012 0.000 2.390 83 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 83 I C -0.098 176.073 176.117 0.090 0.000 1.016 83 I CA -0.134 61.175 61.300 0.014 0.000 1.151 83 I CB 0.836 38.816 38.000 -0.034 0.000 1.293 83 I HN 0.667 nan 8.210 nan 0.000 0.458 84 N N 5.081 123.858 118.700 0.129 0.000 2.727 84 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 84 N C 0.959 176.505 175.510 0.059 0.000 1.048 84 N CA 1.353 54.467 53.050 0.107 0.000 0.714 84 N CB -1.192 37.369 38.487 0.123 0.000 0.959 84 N HN 1.138 nan 8.380 nan 0.000 0.544 85 G N -3.097 105.729 108.800 0.042 0.000 2.179 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 85 G C 0.172 175.083 174.900 0.019 0.000 0.977 85 G CA 1.340 46.456 45.100 0.026 0.000 0.641 85 G HN 1.088 nan 8.290 nan 0.000 0.533 86 K N 0.288 120.701 120.400 0.023 0.000 2.213 86 K HA 0.838 5.158 4.320 -0.000 0.000 0.270 86 K C 0.281 176.881 176.600 0.001 0.000 1.002 86 K CA 0.013 56.309 56.287 0.015 0.000 0.868 86 K CB 1.953 34.468 32.500 0.025 0.000 1.093 86 K HN 1.521 nan 8.250 nan 0.000 0.454 87 V N 3.134 123.044 119.914 -0.007 0.000 2.508 87 V HA 0.469 4.589 4.120 -0.000 0.000 0.281 87 V C -0.472 175.602 176.094 -0.033 0.000 1.041 87 V CA -0.171 62.114 62.300 -0.024 0.000 1.016 87 V CB 0.872 32.681 31.823 -0.024 0.000 0.984 87 V HN 0.566 nan 8.190 nan 0.000 0.478 88 V N 8.103 127.979 119.914 -0.063 0.000 2.378 88 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 88 V C 0.245 176.249 176.094 -0.150 0.000 1.016 88 V CA -0.911 61.339 62.300 -0.084 0.000 0.840 88 V CB 1.599 33.364 31.823 -0.097 0.000 0.994 88 V HN 0.883 nan 8.190 nan 0.000 0.431 89 K N 3.002 123.303 120.400 -0.166 0.000 2.326 89 K HA 0.554 4.874 4.320 -0.000 0.000 0.275 89 K C -0.793 175.457 176.600 -0.584 0.000 1.018 89 K CA -0.246 55.829 56.287 -0.354 0.000 0.962 89 K CB 1.584 33.906 32.500 -0.297 0.000 0.953 89 K HN 0.416 nan 8.250 nan 0.000 0.475 90 V N 4.660 124.095 119.914 -0.799 0.000 2.588 90 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 90 V C -1.029 174.524 176.094 -0.903 0.000 1.042 90 V CA -0.737 61.158 62.300 -0.674 0.000 0.877 90 V CB 0.919 32.531 31.823 -0.352 0.000 0.996 90 V HN 0.531 nan 8.190 nan 0.000 0.425 91 F N 2.285 122.158 119.950 -0.128 0.000 2.593 91 F HA 0.538 5.065 4.527 -0.000 0.000 0.320 91 F C 0.554 176.293 175.800 -0.102 0.000 1.060 91 F CA -0.835 57.082 58.000 -0.138 0.000 0.940 91 F CB 2.082 40.944 39.000 -0.230 0.000 1.268 91 F HN 0.517 nan 8.300 nan 0.000 0.475 92 Q N 0.536 120.401 119.800 0.109 0.000 2.129 92 Q HA 0.643 4.983 4.340 -0.000 0.000 0.274 92 Q C -0.780 175.213 176.000 -0.013 0.000 0.854 92 Q CA -0.498 55.322 55.803 0.028 0.000 1.123 92 Q CB 0.987 29.738 28.738 0.022 0.000 1.226 92 Q HN 0.578 nan 8.270 nan 0.000 0.454 93 A N 1.163 123.975 122.820 -0.015 0.000 2.331 93 A HA 0.312 4.632 4.320 -0.000 0.000 0.283 93 A C 0.595 178.148 177.584 -0.052 0.000 1.142 93 A CA -0.480 51.523 52.037 -0.055 0.000 0.812 93 A CB 0.836 19.769 19.000 -0.112 0.000 1.074 93 A HN 0.329 nan 8.150 nan 0.000 0.497 94 K N 0.476 120.844 120.400 -0.052 0.000 2.116 94 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 94 K C -0.184 176.436 176.600 0.033 0.000 1.052 94 K CA 0.880 57.160 56.287 -0.012 0.000 0.952 94 K CB 0.146 32.642 32.500 -0.005 0.000 0.729 94 K HN 0.791 nan 8.250 nan 0.000 0.446 95 D N 0.495 120.864 120.400 -0.052 0.000 2.317 95 D HA 0.100 4.740 4.640 -0.000 0.000 0.234 95 D C -2.059 174.106 176.300 -0.224 0.000 1.112 95 D CA -2.566 51.352 54.000 -0.138 0.000 0.840 95 D CB 1.637 42.375 40.800 -0.104 0.000 1.078 95 D HN -0.205 nan 8.370 nan 0.000 0.486 96 P HA -0.127 nan 4.420 nan 0.000 0.218 96 P C 0.855 178.009 177.300 -0.243 0.000 1.146 96 P CA 1.116 63.961 63.100 -0.427 0.000 0.813 96 P CB 0.167 31.259 31.700 -1.012 0.000 0.778 97 A N -0.419 122.259 122.820 -0.238 0.000 2.178 97 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 97 A C 1.805 179.301 177.584 -0.146 0.000 1.157 97 A CA 1.321 53.269 52.037 -0.149 0.000 0.689 97 A CB -0.824 18.097 19.000 -0.131 0.000 0.787 97 A HN 0.243 nan 8.150 nan 0.000 0.465 98 E N -0.933 119.152 120.200 -0.192 0.000 2.526 98 E HA 0.224 4.574 4.350 -0.000 0.000 0.208 98 E C -0.577 175.807 176.600 -0.361 0.000 0.997 98 E CA -0.329 55.941 56.400 -0.217 0.000 0.961 98 E CB 0.374 29.975 29.700 -0.165 0.000 1.030 98 E HN 0.614 nan 8.360 nan 0.000 0.483 99 I N 3.341 123.617 120.570 -0.490 0.000 2.396 99 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 99 I C -2.148 173.361 176.117 -1.013 0.000 1.056 99 I CA -2.025 58.705 61.300 -0.950 0.000 1.365 99 I CB 0.554 37.810 38.000 -1.241 0.000 1.407 99 I HN -0.243 nan 8.210 nan 0.000 0.509 100 P HA 0.073 nan 4.420 nan 0.000 0.225 100 P C 0.189 177.230 177.300 -0.432 0.000 1.813 100 P CA -0.139 62.592 63.100 -0.614 0.000 1.013 100 P CB -0.193 31.217 31.700 -0.484 0.000 1.961 101 W N 1.568 122.770 121.300 -0.163 0.000 2.333 101 W HA -0.151 4.509 4.660 -0.000 0.000 0.316 101 W C 2.555 179.062 176.519 -0.021 0.000 1.215 101 W CA 1.190 58.501 57.345 -0.056 0.000 1.278 101 W CB -1.293 28.145 29.460 -0.036 0.000 1.154 101 W HN 0.212 nan 8.180 nan 0.000 0.486 102 G N 0.275 109.195 108.800 0.200 0.000 2.440 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 102 G C 1.608 176.555 174.900 0.079 0.000 1.154 102 G CA 1.466 46.635 45.100 0.115 0.000 0.767 102 G HN 0.340 nan 8.290 nan 0.000 0.552 103 A N 0.465 123.310 122.820 0.043 0.000 2.015 103 A HA 0.292 4.612 4.320 -0.000 0.000 0.219 103 A C 2.722 180.357 177.584 0.086 0.000 1.163 103 A CA 2.321 54.381 52.037 0.040 0.000 0.646 103 A CB -0.646 18.355 19.000 0.000 0.000 0.806 103 A HN 0.666 nan 8.150 nan 0.000 0.448 104 S N -1.755 114.025 115.700 0.134 0.000 2.501 104 S HA 0.378 4.848 4.470 -0.000 0.000 0.220 104 S C 1.642 176.335 174.600 0.155 0.000 0.997 104 S CA 1.136 59.451 58.200 0.192 0.000 0.919 104 S CB -0.350 63.049 63.200 0.333 0.000 0.778 104 S HN 1.916 nan 8.310 nan 0.000 0.523 105 G N -0.337 108.546 108.800 0.139 0.000 2.132 105 G HA2 0.153 4.113 3.960 -0.000 0.000 0.234 105 G HA3 0.153 4.113 3.960 -0.000 0.000 0.234 105 G C 0.192 175.155 174.900 0.104 0.000 0.989 105 G CA 0.191 45.351 45.100 0.101 0.000 0.676 105 G HN 1.551 nan 8.290 nan 0.000 0.522 106 A N -0.113 122.804 122.820 0.162 0.000 2.310 106 A HA 0.700 5.020 4.320 -0.000 0.000 0.300 106 A C 1.127 178.727 177.584 0.025 0.000 1.269 106 A CA 0.686 52.792 52.037 0.116 0.000 0.909 106 A CB 0.367 19.508 19.000 0.235 0.000 1.144 106 A HN 0.509 nan 8.150 nan 0.000 0.540 107 Q N 1.977 121.764 119.800 -0.022 0.000 2.062 107 Q HA 0.122 4.462 4.340 -0.000 0.000 0.196 107 Q C -0.071 175.866 176.000 -0.105 0.000 0.967 107 Q CA 1.016 56.794 55.803 -0.041 0.000 0.832 107 Q CB 0.066 28.787 28.738 -0.028 0.000 0.899 107 Q HN 0.824 nan 8.270 nan 0.000 0.442 108 I N 0.669 121.151 120.570 -0.146 0.000 2.493 108 I HA 0.263 4.433 4.170 -0.000 0.000 0.298 108 I C -0.848 175.064 176.117 -0.341 0.000 0.998 108 I CA -0.973 60.210 61.300 -0.196 0.000 1.137 108 I CB 2.089 40.005 38.000 -0.139 0.000 1.310 108 I HN -0.172 nan 8.210 nan 0.000 0.445 109 V N 4.672 124.321 119.914 -0.441 0.000 2.459 109 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 109 V C -0.274 175.592 176.094 -0.381 0.000 1.029 109 V CA -0.702 61.200 62.300 -0.663 0.000 0.874 109 V CB 1.722 32.872 31.823 -1.122 0.000 0.985 109 V HN 0.885 nan 8.190 nan 0.000 0.438 110 C N 5.153 124.278 119.300 -0.293 0.000 2.322 110 C HA 0.439 4.899 4.460 -0.000 0.000 0.343 110 C C 0.509 175.460 174.990 -0.064 0.000 1.190 110 C CA -0.491 58.456 59.018 -0.119 0.000 1.704 110 C CB -0.516 27.198 27.740 -0.044 0.000 2.293 110 C HN 0.920 nan 8.230 nan 0.000 0.523 111 E N 3.455 123.660 120.200 0.010 0.000 1.936 111 E HA 0.225 4.575 4.350 -0.000 0.000 0.267 111 E C 0.476 177.183 176.600 0.179 0.000 1.076 111 E CA 0.034 56.523 56.400 0.148 0.000 0.870 111 E CB 0.124 29.953 29.700 0.216 0.000 1.093 111 E HN 0.777 nan 8.360 nan 0.000 0.411 112 S N 1.193 117.006 115.700 0.188 0.000 2.661 112 S HA 0.047 4.517 4.470 -0.000 0.000 0.245 112 S C 1.085 175.781 174.600 0.160 0.000 1.117 112 S CA -0.004 58.297 58.200 0.169 0.000 1.091 112 S CB 0.034 63.334 63.200 0.165 0.000 0.887 112 S HN 0.415 nan 8.310 nan 0.000 0.491 113 T N -2.096 112.557 114.554 0.164 0.000 3.009 113 T HA 0.385 4.735 4.350 -0.000 0.000 0.258 113 T C 1.820 176.523 174.700 0.005 0.000 1.063 113 T CA 1.039 63.196 62.100 0.094 0.000 1.139 113 T CB -0.613 68.288 68.868 0.055 0.000 0.890 113 T HN 1.315 nan 8.240 nan 0.000 0.471 114 G N 0.581 109.381 108.800 -0.001 0.000 2.157 114 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 114 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 114 G C 0.791 175.624 174.900 -0.110 0.000 0.979 114 G CA 0.564 45.645 45.100 -0.030 0.000 0.650 114 G HN 1.591 nan 8.290 nan 0.000 0.529 115 V N -3.822 115.923 119.914 -0.282 0.000 3.432 115 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 115 V C 0.505 176.288 176.094 -0.519 0.000 1.464 115 V CA 0.124 62.153 62.300 -0.451 0.000 1.046 115 V CB -0.282 31.186 31.823 -0.591 0.000 0.887 115 V HN 0.372 nan 8.190 nan 0.000 0.441 116 F N 1.998 121.994 119.950 0.077 0.000 2.597 116 F HA 0.474 5.001 4.527 -0.000 0.000 0.336 116 F C 1.211 177.053 175.800 0.071 0.000 1.432 116 F CA -0.345 57.695 58.000 0.066 0.000 1.120 116 F CB 0.429 39.469 39.000 0.067 0.000 1.253 116 F HN 0.131 nan 8.300 nan 0.000 0.546 117 T N -2.702 111.953 114.554 0.167 0.000 3.287 117 T HA 0.280 4.630 4.350 -0.000 0.000 0.253 117 T C 0.447 175.208 174.700 0.101 0.000 0.975 117 T CA -0.121 62.050 62.100 0.118 0.000 0.912 117 T CB -0.587 68.320 68.868 0.066 0.000 1.071 117 T HN 0.290 nan 8.240 nan 0.000 0.578 118 T N -2.811 111.816 114.554 0.121 0.000 2.901 118 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 118 T C 0.754 175.515 174.700 0.102 0.000 1.084 118 T CA -0.838 61.319 62.100 0.095 0.000 1.008 118 T CB 2.327 71.246 68.868 0.084 0.000 1.170 118 T HN -0.062 nan 8.240 nan 0.000 0.509 119 E N 0.701 120.955 120.200 0.091 0.000 2.085 119 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 119 E C 1.605 178.252 176.600 0.078 0.000 0.994 119 E CA 1.938 58.397 56.400 0.097 0.000 0.801 119 E CB -0.116 29.647 29.700 0.105 0.000 0.743 119 E HN 0.908 nan 8.360 nan 0.000 0.453 120 E N 0.265 120.506 120.200 0.067 0.000 2.085 120 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 120 E C 2.045 178.666 176.600 0.035 0.000 0.994 120 E CA 1.587 58.016 56.400 0.048 0.000 0.801 120 E CB 0.115 29.843 29.700 0.047 0.000 0.743 120 E HN 0.144 nan 8.360 nan 0.000 0.453 121 K N -0.329 120.107 120.400 0.061 0.000 2.067 121 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 121 K C 2.155 178.735 176.600 -0.032 0.000 1.048 121 K CA 0.783 57.096 56.287 0.043 0.000 0.954 121 K CB -0.033 32.592 32.500 0.208 0.000 0.737 121 K HN 0.104 nan 8.250 nan 0.000 0.444 122 A N 1.155 124.019 122.820 0.074 0.000 2.019 122 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 122 A C 2.023 179.656 177.584 0.083 0.000 1.164 122 A CA 1.588 53.692 52.037 0.112 0.000 0.644 122 A CB -0.470 18.638 19.000 0.179 0.000 0.805 122 A HN 0.168 nan 8.150 nan 0.000 0.449 123 S N -0.021 115.710 115.700 0.052 0.000 2.442 123 S HA -0.062 4.408 4.470 -0.000 0.000 0.236 123 S C 1.538 176.148 174.600 0.017 0.000 1.007 123 S CA 1.122 59.352 58.200 0.051 0.000 0.965 123 S CB -0.394 62.832 63.200 0.043 0.000 0.773 123 S HN 0.555 nan 8.310 nan 0.000 0.504 124 L N 0.657 121.839 121.223 -0.070 0.000 2.376 124 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 124 L C 2.260 179.085 176.870 -0.075 0.000 1.133 124 L CA 0.757 55.528 54.840 -0.115 0.000 0.816 124 L CB -0.561 41.368 42.059 -0.217 0.000 0.933 124 L HN 0.341 nan 8.230 nan 0.000 0.449 125 H N 0.256 119.350 119.070 0.041 0.000 2.421 125 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 125 H C 2.250 177.671 175.328 0.154 0.000 1.087 125 H CA 1.281 57.428 56.048 0.165 0.000 1.330 125 H CB -0.035 29.750 29.762 0.039 0.000 1.388 125 H HN 0.359 nan 8.280 nan 0.000 0.526 126 L N 0.330 121.660 121.223 0.178 0.000 2.275 126 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 126 L C 2.348 179.273 176.870 0.093 0.000 1.119 126 L CA 0.726 55.634 54.840 0.114 0.000 0.790 126 L CB -0.213 41.890 42.059 0.074 0.000 0.919 126 L HN 0.032 nan 8.230 nan 0.000 0.443 127 K N 0.515 120.959 120.400 0.074 0.000 2.217 127 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 127 K C 1.935 178.558 176.600 0.038 0.000 1.051 127 K CA 1.181 57.489 56.287 0.035 0.000 0.952 127 K CB -0.191 32.307 32.500 -0.003 0.000 0.736 127 K HN 0.383 nan 8.250 nan 0.000 0.453 128 G N -0.227 108.627 108.800 0.091 0.000 2.985 128 G HA2 0.127 4.087 3.960 -0.000 0.000 0.209 128 G HA3 0.127 4.087 3.960 -0.000 0.000 0.209 128 G C 0.826 175.795 174.900 0.116 0.000 1.165 128 G CA 0.562 45.699 45.100 0.061 0.000 0.776 128 G HN 0.374 nan 8.290 nan 0.000 0.541 129 G N -1.500 107.384 108.800 0.140 0.000 2.168 129 G HA2 0.173 4.133 3.960 -0.000 0.000 0.197 129 G HA3 0.173 4.133 3.960 -0.000 0.000 0.197 129 G C 0.482 175.460 174.900 0.131 0.000 0.997 129 G CA 0.094 45.262 45.100 0.113 0.000 0.658 129 G HN 1.191 nan 8.290 nan 0.000 0.513 130 A N -0.094 122.824 122.820 0.164 0.000 2.386 130 A HA 0.718 5.038 4.320 -0.000 0.000 0.248 130 A C 1.349 178.943 177.584 0.016 0.000 1.082 130 A CA 0.695 52.754 52.037 0.038 0.000 0.789 130 A CB 0.550 19.464 19.000 -0.143 0.000 1.025 130 A HN 0.099 nan 8.150 nan 0.000 0.490 131 K N 0.125 120.516 120.400 -0.016 0.000 2.244 131 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 131 K C 0.029 176.634 176.600 0.007 0.000 1.052 131 K CA 1.056 57.345 56.287 0.004 0.000 0.980 131 K CB 0.150 32.652 32.500 0.004 0.000 0.838 131 K HN 0.610 nan 8.250 nan 0.000 0.481 132 K N 0.608 120.990 120.400 -0.031 0.000 2.482 132 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 132 K C -0.877 175.677 176.600 -0.075 0.000 0.969 132 K CA -0.847 55.430 56.287 -0.016 0.000 0.842 132 K CB 2.718 35.211 32.500 -0.013 0.000 1.359 132 K HN -0.305 nan 8.250 nan 0.000 0.441 133 V N 2.459 122.356 119.914 -0.028 0.000 2.577 133 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 133 V C -0.397 175.690 176.094 -0.012 0.000 1.042 133 V CA -0.823 61.445 62.300 -0.054 0.000 0.872 133 V CB 1.775 33.612 31.823 0.024 0.000 0.998 133 V HN 0.590 nan 8.190 nan 0.000 0.423 134 I N 5.590 126.134 120.570 -0.044 0.000 2.307 134 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 134 I C -0.081 176.058 176.117 0.037 0.000 1.021 134 I CA -0.234 61.063 61.300 -0.005 0.000 1.224 134 I CB 1.177 39.153 38.000 -0.040 0.000 1.376 134 I HN 0.444 nan 8.210 nan 0.000 0.470 135 I N 5.479 126.095 120.570 0.077 0.000 2.496 135 I HA 0.029 4.199 4.170 -0.000 0.000 0.285 135 I C 1.055 177.253 176.117 0.136 0.000 1.080 135 I CA 0.103 61.471 61.300 0.114 0.000 1.404 135 I CB 1.014 39.082 38.000 0.113 0.000 1.403 135 I HN 0.643 nan 8.210 nan 0.000 0.539 136 S N 4.774 120.578 115.700 0.172 0.000 2.699 136 S HA 0.641 5.111 4.470 -0.000 0.000 0.251 136 S C 0.063 174.812 174.600 0.248 0.000 1.179 136 S CA -0.478 57.896 58.200 0.290 0.000 1.200 136 S CB -0.180 63.200 63.200 0.300 0.000 0.848 136 S HN 0.748 nan 8.310 nan 0.000 0.472 137 A N 0.947 123.868 122.820 0.169 0.000 2.608 137 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 137 A C -3.400 174.221 177.584 0.060 0.000 1.066 137 A CA -1.659 50.420 52.037 0.070 0.000 0.676 137 A CB 0.418 19.442 19.000 0.040 0.000 1.277 137 A HN 0.229 nan 8.150 nan 0.000 0.413 138 P HA 0.300 nan 4.420 nan 0.000 0.267 138 P C -2.465 174.841 177.300 0.010 0.000 1.205 138 P CA -0.560 62.544 63.100 0.007 0.000 0.765 138 P CB -0.070 31.623 31.700 -0.011 0.000 0.828 139 P HA 0.138 nan 4.420 nan 0.000 0.274 139 P C 0.344 177.652 177.300 0.013 0.000 1.237 139 P CA -0.193 62.918 63.100 0.018 0.000 0.793 139 P CB 1.050 32.758 31.700 0.012 0.000 0.977 140 K N 0.491 120.906 120.400 0.024 0.000 2.418 140 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 140 K C 0.735 177.346 176.600 0.019 0.000 1.035 140 K CA 0.890 57.188 56.287 0.019 0.000 1.003 140 K CB -0.137 32.378 32.500 0.025 0.000 0.793 140 K HN 0.641 nan 8.250 nan 0.000 0.494 141 D N -0.988 119.427 120.400 0.025 0.000 2.577 141 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 141 D C 0.369 176.678 176.300 0.014 0.000 1.181 141 D CA -0.531 53.484 54.000 0.025 0.000 1.083 141 D CB -0.310 40.515 40.800 0.040 0.000 1.198 141 D HN -0.322 nan 8.370 nan 0.000 0.626 142 N N -0.790 117.924 118.700 0.022 0.000 2.320 142 N HA 0.173 4.913 4.740 -0.000 0.000 0.237 142 N C -0.579 174.928 175.510 -0.005 0.000 1.129 142 N CA -0.217 52.838 53.050 0.009 0.000 0.854 142 N CB 0.221 38.725 38.487 0.028 0.000 1.083 142 N HN 0.154 nan 8.380 nan 0.000 0.504 143 V N 3.747 123.658 119.914 -0.006 0.000 2.557 143 V HA 0.010 4.130 4.120 -0.000 0.000 0.301 143 V C -1.711 174.278 176.094 -0.175 0.000 1.026 143 V CA -0.752 61.523 62.300 -0.040 0.000 1.137 143 V CB 0.346 32.172 31.823 0.005 0.000 0.917 143 V HN 0.185 nan 8.190 nan 0.000 0.484 144 P HA 0.127 nan 4.420 nan 0.000 0.268 144 P C -0.580 176.337 177.300 -0.638 0.000 1.204 144 P CA 0.018 62.768 63.100 -0.583 0.000 0.768 144 P CB 0.586 31.726 31.700 -0.934 0.000 0.842 145 M N 3.291 122.537 119.600 -0.590 0.000 2.300 145 M HA 0.362 4.842 4.480 -0.000 0.000 0.348 145 M C -0.686 175.234 176.300 -0.633 0.000 1.151 145 M CA -0.411 54.622 55.300 -0.446 0.000 1.046 145 M CB 0.992 33.468 32.600 -0.206 0.000 1.647 145 M HN 0.286 nan 8.290 nan 0.000 0.451 146 Y N 1.138 121.417 120.300 -0.036 0.000 2.425 146 Y HA 0.593 5.143 4.550 -0.000 0.000 0.344 146 Y C -0.479 175.398 175.900 -0.038 0.000 0.969 146 Y CA -1.068 57.010 58.100 -0.038 0.000 1.052 146 Y CB 1.644 40.079 38.460 -0.042 0.000 1.215 146 Y HN 0.282 nan 8.280 nan 0.000 0.451 147 V N 4.961 124.946 119.914 0.119 0.000 2.407 147 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 147 V C -0.141 175.959 176.094 0.009 0.000 1.018 147 V CA -1.074 61.255 62.300 0.047 0.000 0.842 147 V CB 1.215 33.054 31.823 0.026 0.000 0.996 147 V HN 0.712 nan 8.190 nan 0.000 0.426 148 M N 3.278 122.860 119.600 -0.030 0.000 2.260 148 M HA 0.194 4.674 4.480 -0.000 0.000 0.348 148 M C 1.497 177.761 176.300 -0.061 0.000 1.342 148 M CA 1.411 56.661 55.300 -0.084 0.000 1.040 148 M CB -0.509 32.037 32.600 -0.089 0.000 1.810 148 M HN 1.074 nan 8.290 nan 0.000 0.453 149 G N 2.530 111.277 108.800 -0.089 0.000 2.205 149 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.261 149 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.261 149 G C 0.532 175.408 174.900 -0.040 0.000 0.980 149 G CA 0.405 45.472 45.100 -0.056 0.000 0.632 149 G HN 0.550 nan 8.290 nan 0.000 0.533 150 V N 0.450 120.345 119.914 -0.032 0.000 3.001 150 V HA 0.221 4.341 4.120 -0.000 0.000 0.228 150 V C 1.643 177.736 176.094 -0.001 0.000 1.204 150 V CA 1.735 64.027 62.300 -0.014 0.000 1.247 150 V CB 0.311 32.133 31.823 -0.003 0.000 1.093 150 V HN 0.640 nan 8.190 nan 0.000 0.504 151 N N 0.319 119.035 118.700 0.026 0.000 2.116 151 N HA -0.034 4.706 4.740 -0.000 0.000 0.230 151 N C 0.964 176.542 175.510 0.114 0.000 1.326 151 N CA 0.482 53.579 53.050 0.078 0.000 0.867 151 N CB -0.851 37.704 38.487 0.113 0.000 1.174 151 N HN 0.546 nan 8.380 nan 0.000 0.506 152 N N 1.241 119.934 118.700 -0.012 0.000 2.289 152 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 152 N C 1.090 176.483 175.510 -0.195 0.000 1.016 152 N CA 1.932 54.883 53.050 -0.164 0.000 0.872 152 N CB -0.763 37.515 38.487 -0.349 0.000 0.973 152 N HN 0.341 nan 8.380 nan 0.000 0.433 153 T N -2.041 112.435 114.554 -0.131 0.000 3.072 153 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 153 T C 1.362 176.135 174.700 0.120 0.000 1.127 153 T CA 0.533 62.660 62.100 0.046 0.000 1.107 153 T CB -0.189 68.692 68.868 0.021 0.000 0.910 153 T HN 0.287 nan 8.240 nan 0.000 0.513 154 E N 0.089 120.355 120.200 0.110 0.000 2.418 154 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 154 E C 0.011 176.723 176.600 0.185 0.000 1.026 154 E CA -0.155 56.343 56.400 0.162 0.000 0.862 154 E CB -0.162 29.669 29.700 0.219 0.000 0.799 154 E HN 0.737 nan 8.360 nan 0.000 0.518 155 Y N 2.195 122.430 120.300 -0.109 0.000 2.721 155 Y HA -0.038 4.512 4.550 -0.000 0.000 0.329 155 Y C -0.304 175.619 175.900 0.038 0.000 1.211 155 Y CA -0.202 57.779 58.100 -0.199 0.000 1.512 155 Y CB 0.415 38.547 38.460 -0.545 0.000 1.249 155 Y HN -0.226 nan 8.280 nan 0.000 0.549 156 D N 9.177 129.278 120.400 -0.499 0.000 2.440 156 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 156 D C -1.997 173.866 176.300 -0.729 0.000 1.084 156 D CA -2.411 51.300 54.000 -0.482 0.000 0.843 156 D CB 1.911 42.640 40.800 -0.118 0.000 1.097 156 D HN 0.371 nan 8.370 nan 0.000 0.531 157 P HA -0.138 nan 4.420 nan 0.000 0.221 157 P C 1.001 178.196 177.300 -0.174 0.000 1.145 157 P CA 0.790 63.636 63.100 -0.423 0.000 0.795 157 P CB 0.210 31.799 31.700 -0.184 0.000 0.775 158 S N -2.040 113.551 115.700 -0.182 0.000 2.558 158 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 158 S C 1.641 176.144 174.600 -0.162 0.000 0.975 158 S CA 0.176 58.299 58.200 -0.128 0.000 0.912 158 S CB -0.307 62.828 63.200 -0.109 0.000 0.776 158 S HN 0.047 nan 8.310 nan 0.000 0.526 159 K N -0.056 120.211 120.400 -0.221 0.000 2.387 159 K HA 0.385 4.705 4.320 -0.000 0.000 0.197 159 K C -0.703 175.477 176.600 -0.701 0.000 1.127 159 K CA 0.386 56.403 56.287 -0.450 0.000 0.950 159 K CB 0.296 32.512 32.500 -0.473 0.000 1.017 159 K HN 0.427 nan 8.250 nan 0.000 0.519 160 F N 0.762 120.731 119.950 0.032 0.000 2.565 160 F HA 0.374 4.900 4.527 -0.000 0.000 0.313 160 F C 0.950 176.858 175.800 0.180 0.000 1.091 160 F CA -0.879 57.203 58.000 0.136 0.000 0.915 160 F CB 1.521 40.669 39.000 0.247 0.000 1.208 160 F HN -0.210 nan 8.300 nan 0.000 0.453 161 N N 0.464 119.353 118.700 0.316 0.000 2.257 161 N HA 0.163 4.903 4.740 -0.000 0.000 0.200 161 N C -0.728 174.903 175.510 0.202 0.000 1.163 161 N CA 0.478 53.661 53.050 0.222 0.000 0.891 161 N CB 1.443 40.007 38.487 0.128 0.000 1.067 161 N HN 0.186 nan 8.380 nan 0.000 0.497 162 V N 3.265 123.325 119.914 0.242 0.000 2.409 162 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 162 V C -0.050 176.162 176.094 0.197 0.000 1.020 162 V CA -0.851 61.559 62.300 0.184 0.000 0.848 162 V CB 1.795 33.713 31.823 0.158 0.000 0.990 162 V HN 0.083 nan 8.190 nan 0.000 0.430 163 I N 1.667 122.322 120.570 0.142 0.000 3.074 163 I HA 0.892 5.062 4.170 -0.000 0.000 0.310 163 I C -0.566 175.594 176.117 0.072 0.000 1.153 163 I CA -0.562 60.813 61.300 0.125 0.000 0.993 163 I CB 2.551 40.712 38.000 0.267 0.000 1.237 163 I HN 0.522 nan 8.210 nan 0.000 0.443 164 S N 1.805 117.518 115.700 0.021 0.000 2.532 164 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 164 S C -0.100 174.532 174.600 0.054 0.000 1.083 164 S CA -0.590 57.629 58.200 0.030 0.000 1.025 164 S CB 1.489 64.684 63.200 -0.008 0.000 1.056 164 S HN 0.796 nan 8.310 nan 0.000 0.494 165 N N 2.554 121.309 118.700 0.092 0.000 2.276 165 N HA 0.418 5.158 4.740 -0.000 0.000 0.212 165 N C 0.622 176.246 175.510 0.189 0.000 1.127 165 N CA 0.773 53.875 53.050 0.087 0.000 0.834 165 N CB -0.186 38.271 38.487 -0.049 0.000 1.014 165 N HN 1.013 nan 8.380 nan 0.000 0.491 166 A N -0.724 122.184 122.820 0.146 0.000 5.953 166 A HA -0.196 4.124 4.320 -0.000 0.000 0.267 166 A C 0.398 178.098 177.584 0.194 0.000 2.116 166 A CA 0.802 52.913 52.037 0.123 0.000 0.711 166 A CB -2.096 16.951 19.000 0.077 0.000 1.100 166 A HN 0.766 nan 8.150 nan 0.000 0.364 167 S N -1.754 114.002 115.700 0.094 0.000 2.766 167 S HA 0.544 5.014 4.470 -0.000 0.000 0.307 167 S C 1.435 176.014 174.600 -0.034 0.000 1.121 167 S CA 0.276 58.429 58.200 -0.079 0.000 0.980 167 S CB 0.898 64.049 63.200 -0.081 0.000 1.159 167 S HN 2.388 nan 8.310 nan 0.000 0.546 168 C N -0.148 119.022 119.300 -0.217 0.000 2.432 168 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 168 C C 2.560 177.533 174.990 -0.028 0.000 1.249 168 C CA 1.298 60.366 59.018 0.084 0.000 1.725 168 C CB -2.305 25.569 27.740 0.224 0.000 2.028 168 C HN 0.895 nan 8.230 nan 0.000 0.477 169 T N 1.329 115.863 114.554 -0.034 0.000 2.746 169 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 169 T C 1.822 176.380 174.700 -0.236 0.000 1.039 169 T CA 2.336 64.279 62.100 -0.262 0.000 1.142 169 T CB -0.730 68.138 68.868 0.001 0.000 0.866 169 T HN 0.705 nan 8.240 nan 0.000 0.444 170 T N 2.326 116.821 114.554 -0.098 0.000 2.821 170 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 170 T C 1.951 176.618 174.700 -0.056 0.000 1.046 170 T CA 0.699 62.762 62.100 -0.063 0.000 1.139 170 T CB -0.274 68.582 68.868 -0.020 0.000 0.871 170 T HN 0.393 nan 8.240 nan 0.000 0.454 171 N N 0.444 119.134 118.700 -0.017 0.000 2.381 171 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 171 N C 2.085 177.554 175.510 -0.068 0.000 1.025 171 N CA 0.672 53.728 53.050 0.010 0.000 0.888 171 N CB -0.223 38.339 38.487 0.125 0.000 0.965 171 N HN 0.390 nan 8.380 nan 0.000 0.438 172 C N 0.307 119.464 119.300 -0.239 0.000 2.500 172 C HA 0.082 4.542 4.460 -0.000 0.000 0.279 172 C C 2.620 177.502 174.990 -0.179 0.000 1.288 172 C CA 0.128 58.966 59.018 -0.299 0.000 1.710 172 C CB -1.017 26.238 27.740 -0.810 0.000 2.052 172 C HN 0.325 nan 8.230 nan 0.000 0.488 173 L N 2.020 123.133 121.223 -0.183 0.000 2.072 173 L HA 0.222 4.562 4.340 -0.000 0.000 0.205 173 L C 2.635 179.472 176.870 -0.055 0.000 1.079 173 L CA 2.391 57.170 54.840 -0.101 0.000 0.752 173 L CB -1.067 40.937 42.059 -0.092 0.000 0.906 173 L HN 0.363 nan 8.230 nan 0.000 0.436 174 A N 0.281 123.071 122.820 -0.050 0.000 1.883 174 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 174 A C 0.052 177.624 177.584 -0.020 0.000 1.186 174 A CA 1.992 54.013 52.037 -0.028 0.000 0.624 174 A CB -2.063 16.924 19.000 -0.020 0.000 0.822 174 A HN 0.444 nan 8.150 nan 0.000 0.444 175 P HA -0.126 nan 4.420 nan 0.000 0.216 175 P C 1.687 178.977 177.300 -0.016 0.000 1.153 175 P CA 0.858 63.951 63.100 -0.013 0.000 0.848 175 P CB -0.096 31.604 31.700 0.000 0.000 0.787 176 L N -0.053 121.164 121.223 -0.010 0.000 2.012 176 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 176 L C 2.257 179.126 176.870 -0.002 0.000 1.073 176 L CA 2.241 57.080 54.840 -0.002 0.000 0.748 176 L CB -1.587 40.490 42.059 0.030 0.000 0.891 176 L HN -0.109 nan 8.230 nan 0.000 0.431 177 A N -0.575 122.244 122.820 -0.002 0.000 1.902 177 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 177 A C 2.461 180.044 177.584 -0.002 0.000 1.181 177 A CA 2.069 54.108 52.037 0.004 0.000 0.623 177 A CB -0.693 18.306 19.000 -0.002 0.000 0.818 177 A HN 0.539 nan 8.150 nan 0.000 0.443 178 K N -0.246 120.146 120.400 -0.014 0.000 2.009 178 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 178 K C 1.858 178.435 176.600 -0.038 0.000 1.049 178 K CA 1.888 58.161 56.287 -0.023 0.000 0.929 178 K CB -0.388 32.096 32.500 -0.025 0.000 0.714 178 K HN 0.488 nan 8.250 nan 0.000 0.440 179 I N 1.269 121.811 120.570 -0.046 0.000 2.151 179 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 179 I C 2.173 178.253 176.117 -0.063 0.000 1.080 179 I CA 0.913 62.168 61.300 -0.075 0.000 1.339 179 I CB -0.261 37.685 38.000 -0.090 0.000 1.039 179 I HN 0.235 nan 8.210 nan 0.000 0.409 180 I N 0.471 121.047 120.570 0.010 0.000 2.286 180 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 180 I C 2.298 178.475 176.117 0.100 0.000 1.104 180 I CA 1.503 62.879 61.300 0.127 0.000 1.397 180 I CB -1.737 36.339 38.000 0.128 0.000 1.072 180 I HN 0.303 nan 8.210 nan 0.000 0.417 181 N N 1.380 120.101 118.700 0.035 0.000 2.120 181 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 181 N C 1.422 176.913 175.510 -0.030 0.000 1.024 181 N CA 1.574 54.636 53.050 0.020 0.000 0.852 181 N CB -0.037 38.455 38.487 0.009 0.000 1.003 181 N HN 0.191 nan 8.380 nan 0.000 0.424 182 D N -0.212 120.144 120.400 -0.074 0.000 2.104 182 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 182 D C 1.761 177.943 176.300 -0.198 0.000 0.994 182 D CA 1.151 55.082 54.000 -0.114 0.000 0.830 182 D CB -0.160 40.571 40.800 -0.115 0.000 0.959 182 D HN 0.240 nan 8.370 nan 0.000 0.452 183 K N -0.806 119.378 120.400 -0.360 0.000 2.098 183 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 183 K C 1.396 177.557 176.600 -0.731 0.000 1.051 183 K CA 0.902 56.764 56.287 -0.709 0.000 0.957 183 K CB -0.017 31.735 32.500 -1.247 0.000 0.738 183 K HN 0.101 nan 8.250 nan 0.000 0.447 184 F N -1.071 118.864 119.950 -0.025 0.000 2.711 184 F HA 0.413 4.939 4.527 -0.000 0.000 0.296 184 F C 0.612 176.409 175.800 -0.006 0.000 1.096 184 F CA -0.013 57.979 58.000 -0.013 0.000 1.280 184 F CB 0.339 39.332 39.000 -0.011 0.000 1.060 184 F HN 0.049 nan 8.300 nan 0.000 0.608 185 G N 2.394 111.268 108.800 0.124 0.000 3.285 185 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.685 185 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.685 185 G C -0.643 174.317 174.900 0.100 0.000 0.938 185 G CA -0.844 44.306 45.100 0.083 0.000 0.778 185 G HN 0.206 nan 8.290 nan 0.000 0.515 186 I N 3.269 123.882 120.570 0.072 0.000 2.337 186 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 186 I C 1.776 177.924 176.117 0.052 0.000 1.046 186 I CA -0.848 60.491 61.300 0.066 0.000 1.324 186 I CB 1.155 39.187 38.000 0.053 0.000 1.409 186 I HN 0.335 nan 8.210 nan 0.000 0.494 187 V N 5.787 125.735 119.914 0.056 0.000 2.283 187 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 187 V C 0.706 176.824 176.094 0.040 0.000 1.039 187 V CA 1.449 63.775 62.300 0.043 0.000 1.016 187 V CB -0.550 31.299 31.823 0.042 0.000 0.650 187 V HN 0.926 nan 8.190 nan 0.000 0.449 188 E N -1.135 119.098 120.200 0.054 0.000 2.375 188 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 188 E C -0.651 175.991 176.600 0.070 0.000 0.972 188 E CA -0.615 55.816 56.400 0.052 0.000 0.782 188 E CB 2.072 31.800 29.700 0.046 0.000 1.229 188 E HN 0.184 nan 8.360 nan 0.000 0.439 189 G N 1.509 110.341 108.800 0.053 0.000 2.731 189 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 189 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 189 G C -1.488 173.432 174.900 0.033 0.000 1.424 189 G CA -0.756 44.372 45.100 0.046 0.000 1.029 189 G HN 0.358 nan 8.290 nan 0.000 0.518 190 L N 2.405 123.644 121.223 0.028 0.000 2.381 190 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 190 L C -0.131 176.736 176.870 -0.004 0.000 0.988 190 L CA -0.713 54.137 54.840 0.016 0.000 0.824 190 L CB 2.326 44.404 42.059 0.031 0.000 1.263 190 L HN 0.486 nan 8.230 nan 0.000 0.410 191 M N 2.634 122.229 119.600 -0.008 0.000 2.436 191 M HA 0.523 5.003 4.480 -0.000 0.000 0.331 191 M C -1.207 175.086 176.300 -0.013 0.000 1.135 191 M CA -0.072 55.218 55.300 -0.018 0.000 0.987 191 M CB 1.999 34.587 32.600 -0.020 0.000 1.687 191 M HN 0.486 nan 8.290 nan 0.000 0.445 192 T N 2.363 116.906 114.554 -0.018 0.000 2.829 192 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 192 T C -0.699 174.004 174.700 0.004 0.000 0.999 192 T CA -0.370 61.726 62.100 -0.007 0.000 0.983 192 T CB 1.568 70.427 68.868 -0.015 0.000 0.968 192 T HN 0.714 nan 8.240 nan 0.000 0.446 193 T N 2.574 117.153 114.554 0.042 0.000 2.770 193 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 193 T C -0.467 174.288 174.700 0.093 0.000 0.988 193 T CA -0.536 61.623 62.100 0.098 0.000 0.957 193 T CB 0.367 69.368 68.868 0.221 0.000 0.930 193 T HN 0.311 nan 8.240 nan 0.000 0.443 194 V N 7.463 127.403 119.914 0.044 0.000 2.408 194 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 194 V C 0.145 176.268 176.094 0.049 0.000 1.047 194 V CA -0.561 61.761 62.300 0.036 0.000 0.937 194 V CB 0.541 32.355 31.823 -0.016 0.000 0.999 194 V HN 0.818 nan 8.190 nan 0.000 0.472 195 H N 3.161 122.223 119.070 -0.013 0.000 2.589 195 H HA 0.425 4.981 4.556 -0.000 0.000 0.351 195 H C -0.112 175.201 175.328 -0.024 0.000 1.074 195 H CA -0.404 55.625 56.048 -0.031 0.000 1.203 195 H CB 2.192 31.957 29.762 0.005 0.000 1.558 195 H HN 0.610 nan 8.280 nan 0.000 0.522 196 S N 2.968 118.593 115.700 -0.125 0.000 2.576 196 S HA 0.056 4.526 4.470 -0.000 0.000 0.272 196 S C 0.280 174.988 174.600 0.181 0.000 1.352 196 S CA -0.658 57.546 58.200 0.006 0.000 1.021 196 S CB 0.097 63.244 63.200 -0.087 0.000 0.887 196 S HN 0.450 nan 8.310 nan 0.000 0.542 197 L N 1.462 122.745 121.223 0.100 0.000 2.473 197 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 197 L C 0.630 177.559 176.870 0.097 0.000 1.215 197 L CA -0.206 54.690 54.840 0.093 0.000 0.823 197 L CB -0.832 41.257 42.059 0.051 0.000 1.099 197 L HN 0.692 nan 8.230 nan 0.000 0.483 198 T N -2.776 111.819 114.554 0.069 0.000 2.742 198 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 198 T C 0.814 175.532 174.700 0.030 0.000 1.025 198 T CA -0.345 61.789 62.100 0.056 0.000 1.020 198 T CB 1.106 69.998 68.868 0.039 0.000 1.317 198 T HN 0.787 nan 8.240 nan 0.000 0.538 199 A N 0.398 123.233 122.820 0.025 0.000 2.067 199 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 199 A C 1.748 179.336 177.584 0.007 0.000 1.158 199 A CA 0.883 52.930 52.037 0.017 0.000 0.661 199 A CB -0.891 18.120 19.000 0.019 0.000 0.801 199 A HN 0.718 nan 8.150 nan 0.000 0.452 200 N N 0.123 118.825 118.700 0.003 0.000 2.322 200 N HA 0.060 4.800 4.740 -0.000 0.000 0.194 200 N C 0.385 175.897 175.510 0.003 0.000 1.126 200 N CA 0.212 53.261 53.050 -0.001 0.000 0.845 200 N CB 0.135 38.619 38.487 -0.006 0.000 0.976 200 N HN 0.649 nan 8.380 nan 0.000 0.475 201 Q N -0.068 119.736 119.800 0.007 0.000 2.237 201 Q HA 0.499 4.839 4.340 -0.000 0.000 0.219 201 Q C -0.367 175.638 176.000 0.007 0.000 0.999 201 Q CA -0.369 55.440 55.803 0.010 0.000 0.959 201 Q CB 1.443 30.191 28.738 0.016 0.000 1.173 201 Q HN 0.083 nan 8.270 nan 0.000 0.527 202 L N -0.289 120.938 121.223 0.007 0.000 2.370 202 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 202 L C 1.200 178.071 176.870 0.002 0.000 1.002 202 L CA -0.522 54.318 54.840 0.001 0.000 0.818 202 L CB 1.938 43.994 42.059 -0.005 0.000 1.325 202 L HN 0.840 nan 8.230 nan 0.000 0.418 203 T N -1.562 112.993 114.554 0.001 0.000 2.904 203 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 203 T C 0.504 175.203 174.700 -0.002 0.000 1.059 203 T CA 0.865 62.966 62.100 0.002 0.000 1.137 203 T CB -0.149 68.721 68.868 0.002 0.000 0.879 203 T HN 0.427 nan 8.240 nan 0.000 0.467 204 V N -1.845 118.066 119.914 -0.006 0.000 3.102 204 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 204 V C -1.611 174.473 176.094 -0.016 0.000 1.135 204 V CA -1.558 60.736 62.300 -0.010 0.000 1.022 204 V CB 1.858 33.673 31.823 -0.012 0.000 1.056 204 V HN -0.025 nan 8.190 nan 0.000 0.436 205 D N 2.254 122.642 120.400 -0.020 0.000 2.426 205 D HA 0.504 5.144 4.640 -0.000 0.000 0.261 205 D C 0.406 176.680 176.300 -0.044 0.000 1.245 205 D CA 1.559 55.541 54.000 -0.031 0.000 0.917 205 D CB 0.842 41.621 40.800 -0.035 0.000 1.123 205 D HN 1.148 nan 8.370 nan 0.000 0.508 206 G N 1.985 110.756 108.800 -0.050 0.000 2.827 206 G HA2 0.614 4.574 3.960 -0.000 0.000 0.296 206 G HA3 0.614 4.574 3.960 -0.000 0.000 0.296 206 G C -2.936 171.914 174.900 -0.082 0.000 1.362 206 G CA -0.980 44.082 45.100 -0.063 0.000 0.809 206 G HN 0.222 nan 8.290 nan 0.000 0.522 207 P HA 0.386 nan 4.420 nan 0.000 0.286 207 P C -0.198 177.081 177.300 -0.034 0.000 1.269 207 P CA -0.180 62.865 63.100 -0.091 0.000 0.787 207 P CB 1.546 33.194 31.700 -0.087 0.000 0.920 208 S N 1.159 116.859 115.700 0.001 0.000 2.585 208 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 208 S C 0.572 175.195 174.600 0.038 0.000 1.339 208 S CA 0.287 58.508 58.200 0.035 0.000 1.028 208 S CB -0.020 63.230 63.200 0.083 0.000 0.906 208 S HN 0.892 nan 8.310 nan 0.000 0.528 214 W N 2.156 123.450 121.300 -0.009 0.000 2.335 214 W HA -0.058 4.602 4.660 -0.000 0.000 0.311 214 W C 2.163 178.678 176.519 -0.007 0.000 1.213 214 W CA 0.771 58.112 57.345 -0.007 0.000 1.274 214 W CB -0.629 28.828 29.460 -0.006 0.000 1.148 214 W HN 0.375 nan 8.180 nan 0.000 0.498 215 R N 0.119 120.758 120.500 0.232 0.000 2.103 215 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 215 R C 2.197 178.547 176.300 0.084 0.000 1.142 215 R CA 1.784 57.959 56.100 0.124 0.000 0.960 215 R CB -1.306 29.043 30.300 0.081 0.000 0.858 215 R HN 0.135 nan 8.270 nan 0.000 0.439 216 A N 0.913 123.780 122.820 0.080 0.000 2.121 216 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 216 A C 2.078 179.687 177.584 0.042 0.000 1.154 216 A CA 1.413 53.479 52.037 0.049 0.000 0.679 216 A CB -0.446 18.576 19.000 0.037 0.000 0.795 216 A HN 0.461 nan 8.150 nan 0.000 0.458 217 G N -1.002 107.829 108.800 0.051 0.000 3.141 217 G HA2 0.176 4.136 3.960 -0.000 0.000 0.218 217 G HA3 0.176 4.136 3.960 -0.000 0.000 0.218 217 G C 0.584 175.487 174.900 0.006 0.000 1.170 217 G CA -0.494 44.618 45.100 0.020 0.000 0.769 217 G HN 0.230 nan 8.290 nan 0.000 0.546 218 R N 0.016 120.528 120.500 0.020 0.000 2.459 218 R HA 0.161 4.501 4.340 -0.000 0.000 0.281 218 R C 0.171 176.476 176.300 0.009 0.000 1.050 218 R CA -0.807 55.300 56.100 0.011 0.000 1.055 218 R CB 0.743 31.057 30.300 0.023 0.000 1.045 218 R HN 0.078 nan 8.270 nan 0.000 0.495 219 C N 2.856 122.157 119.300 0.003 0.000 2.067 219 C HA -0.071 4.389 4.460 -0.000 0.000 0.408 219 C C 1.947 176.942 174.990 0.009 0.000 1.539 219 C CA 0.298 59.318 59.018 0.003 0.000 1.434 219 C CB -1.478 26.263 27.740 0.001 0.000 2.621 219 C HN 0.824 nan 8.230 nan 0.000 0.610 220 A N 4.908 127.734 122.820 0.010 0.000 1.969 220 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 220 A C 2.222 179.816 177.584 0.015 0.000 1.169 220 A CA 1.698 53.745 52.037 0.015 0.000 0.635 220 A CB -0.720 18.290 19.000 0.017 0.000 0.810 220 A HN 1.311 nan 8.150 nan 0.000 0.445 221 G N 0.007 108.814 108.800 0.011 0.000 2.712 221 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 221 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 221 G C 0.887 175.792 174.900 0.009 0.000 1.142 221 G CA 0.958 46.064 45.100 0.010 0.000 0.789 221 G HN 0.709 nan 8.290 nan 0.000 0.535 222 N N -0.866 117.840 118.700 0.009 0.000 2.160 222 N HA 0.079 4.819 4.740 -0.000 0.000 0.226 222 N C -0.478 175.039 175.510 0.011 0.000 1.256 222 N CA -0.453 52.602 53.050 0.009 0.000 0.890 222 N CB 0.042 38.533 38.487 0.006 0.000 1.116 222 N HN -0.050 nan 8.380 nan 0.000 0.517 223 N N 0.736 119.445 118.700 0.014 0.000 2.319 223 N HA 0.419 5.159 4.740 -0.000 0.000 0.305 223 N C -0.854 174.668 175.510 0.021 0.000 1.103 223 N CA -0.426 52.634 53.050 0.017 0.000 0.815 223 N CB 2.298 40.796 38.487 0.019 0.000 1.288 223 N HN 0.067 nan 8.380 nan 0.000 0.493 224 I N 2.500 123.082 120.570 0.021 0.000 2.315 224 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 224 I C -0.076 176.055 176.117 0.024 0.000 1.006 224 I CA -0.305 61.008 61.300 0.022 0.000 1.265 224 I CB 0.763 38.775 38.000 0.020 0.000 1.387 224 I HN 0.241 nan 8.210 nan 0.000 0.475 225 I N 8.517 129.102 120.570 0.026 0.000 2.420 225 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 225 I C -2.418 173.712 176.117 0.023 0.000 1.019 225 I CA -2.057 59.259 61.300 0.027 0.000 1.130 225 I CB 1.611 39.628 38.000 0.029 0.000 1.262 225 I HN 0.225 nan 8.210 nan 0.000 0.454 226 P HA 0.241 nan 4.420 nan 0.000 0.269 226 P C -0.731 176.574 177.300 0.008 0.000 1.209 226 P CA -0.044 63.064 63.100 0.013 0.000 0.776 226 P CB 0.923 32.630 31.700 0.011 0.000 0.876 227 A N 1.725 124.545 122.820 -0.001 0.000 2.587 227 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 227 A C -0.730 176.842 177.584 -0.019 0.000 1.087 227 A CA -0.444 51.586 52.037 -0.012 0.000 0.692 227 A CB 1.078 20.064 19.000 -0.023 0.000 1.291 227 A HN 0.343 nan 8.150 nan 0.000 0.407 228 S N 0.047 115.730 115.700 -0.027 0.000 2.578 228 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 228 S C -0.092 174.487 174.600 -0.036 0.000 1.195 228 S CA -0.225 57.957 58.200 -0.029 0.000 1.050 228 S CB 1.416 64.596 63.200 -0.032 0.000 1.012 228 S HN 1.048 nan 8.310 nan 0.000 0.511 229 T N 0.147 114.683 114.554 -0.031 0.000 2.923 229 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 229 T C 0.645 175.328 174.700 -0.027 0.000 1.183 229 T CA -0.371 61.708 62.100 -0.034 0.000 1.020 229 T CB 1.210 70.057 68.868 -0.035 0.000 1.165 229 T HN 0.608 nan 8.240 nan 0.000 0.482 230 G N 1.217 110.000 108.800 -0.029 0.000 3.189 230 G HA2 0.410 4.370 3.960 -0.000 0.000 0.225 230 G HA3 0.410 4.370 3.960 -0.000 0.000 0.225 230 G C 1.491 176.376 174.900 -0.025 0.000 1.159 230 G CA 0.626 45.711 45.100 -0.025 0.000 0.763 230 G HN 0.987 nan 8.290 nan 0.000 0.549 231 A N 1.286 124.090 122.820 -0.027 0.000 1.917 231 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 231 A C 2.723 180.289 177.584 -0.031 0.000 1.182 231 A CA 2.372 54.390 52.037 -0.030 0.000 0.633 231 A CB -0.602 18.378 19.000 -0.033 0.000 0.819 231 A HN 0.702 nan 8.150 nan 0.000 0.448 232 A N -0.859 121.946 122.820 -0.026 0.000 1.930 232 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 232 A C 2.107 179.679 177.584 -0.019 0.000 1.176 232 A CA 1.723 53.746 52.037 -0.023 0.000 0.632 232 A CB -0.378 18.612 19.000 -0.017 0.000 0.819 232 A HN 0.530 nan 8.150 nan 0.000 0.445 233 K N -0.105 120.285 120.400 -0.017 0.000 2.097 233 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 233 K C 2.048 178.635 176.600 -0.021 0.000 1.049 233 K CA 1.098 57.375 56.287 -0.016 0.000 0.933 233 K CB -0.282 32.208 32.500 -0.016 0.000 0.717 233 K HN 0.376 nan 8.250 nan 0.000 0.442 234 A N 0.489 123.294 122.820 -0.025 0.000 1.972 234 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 234 A C 2.117 179.682 177.584 -0.032 0.000 1.169 234 A CA 1.442 53.460 52.037 -0.031 0.000 0.635 234 A CB -0.480 18.501 19.000 -0.032 0.000 0.810 234 A HN 0.167 nan 8.150 nan 0.000 0.446 235 V N -0.066 119.832 119.914 -0.027 0.000 2.490 235 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 235 V C 2.725 178.807 176.094 -0.020 0.000 1.061 235 V CA 1.771 64.056 62.300 -0.024 0.000 1.064 235 V CB -1.376 30.433 31.823 -0.022 0.000 0.670 235 V HN 0.619 nan 8.190 nan 0.000 0.461 236 G N -0.469 108.320 108.800 -0.018 0.000 2.470 236 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 236 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 236 G C 1.664 176.552 174.900 -0.019 0.000 1.121 236 G CA 0.814 45.905 45.100 -0.015 0.000 0.766 236 G HN 0.448 nan 8.290 nan 0.000 0.553 237 K N -0.349 120.033 120.400 -0.030 0.000 2.128 237 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 237 K C 2.539 179.110 176.600 -0.048 0.000 1.050 237 K CA 0.260 56.522 56.287 -0.042 0.000 0.966 237 K CB -0.261 32.203 32.500 -0.059 0.000 0.759 237 K HN 0.127 nan 8.250 nan 0.000 0.454 238 V N 1.083 120.968 119.914 -0.048 0.000 2.407 238 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 238 V C 0.865 176.950 176.094 -0.014 0.000 1.055 238 V CA 1.299 63.575 62.300 -0.040 0.000 1.049 238 V CB -0.355 31.449 31.823 -0.032 0.000 0.662 238 V HN 0.187 nan 8.190 nan 0.000 0.455 239 I N 0.244 120.807 120.570 -0.013 0.000 2.555 239 I HA 0.243 4.413 4.170 -0.000 0.000 0.275 239 I C -1.900 174.214 176.117 -0.005 0.000 1.082 239 I CA -1.585 59.712 61.300 -0.005 0.000 1.167 239 I CB 1.693 39.689 38.000 -0.006 0.000 1.312 239 I HN 0.068 nan 8.210 nan 0.000 0.493 240 P HA -0.232 nan 4.420 nan 0.000 0.220 240 P C 1.603 178.903 177.300 0.000 0.000 1.144 240 P CA 1.017 64.116 63.100 -0.002 0.000 0.800 240 P CB 0.291 31.992 31.700 0.003 0.000 0.772 241 A N -0.950 121.870 122.820 0.001 0.000 2.076 241 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 241 A C 1.847 179.433 177.584 0.003 0.000 1.160 241 A CA 1.277 53.315 52.037 0.002 0.000 0.653 241 A CB -1.334 17.666 19.000 0.000 0.000 0.801 241 A HN 0.220 nan 8.150 nan 0.000 0.455 242 L N -0.287 120.937 121.223 0.001 0.000 2.667 242 L HA 0.114 4.454 4.340 -0.000 0.000 0.232 242 L C 0.745 177.616 176.870 0.001 0.000 1.138 242 L CA -0.411 54.431 54.840 0.003 0.000 0.921 242 L CB -0.276 41.784 42.059 0.001 0.000 1.180 242 L HN 0.367 nan 8.230 nan 0.000 0.487 243 N N 1.623 120.322 118.700 -0.001 0.000 2.414 243 N HA -0.049 4.691 4.740 -0.000 0.000 0.268 243 N C 1.120 176.630 175.510 0.000 0.000 1.286 243 N CA 1.313 54.362 53.050 -0.002 0.000 0.896 243 N CB 0.706 39.191 38.487 -0.002 0.000 1.093 243 N HN 0.413 nan 8.380 nan 0.000 0.480 244 G N 3.476 112.275 108.800 -0.001 0.000 2.176 244 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 244 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 244 G C 0.784 175.686 174.900 0.005 0.000 0.979 244 G CA 0.389 45.490 45.100 0.001 0.000 0.641 244 G HN 0.678 nan 8.290 nan 0.000 0.530 245 K N -0.666 119.738 120.400 0.007 0.000 2.353 245 K HA 0.490 4.809 4.320 -0.000 0.000 0.195 245 K C 0.527 177.136 176.600 0.015 0.000 1.031 245 K CA 0.286 56.581 56.287 0.013 0.000 1.079 245 K CB 0.636 33.146 32.500 0.015 0.000 0.857 245 K HN 0.383 nan 8.250 nan 0.000 0.535 246 L N -0.029 121.199 121.223 0.008 0.000 2.431 246 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 246 L C -0.434 176.437 176.870 0.001 0.000 0.978 246 L CA -0.604 54.239 54.840 0.006 0.000 0.822 246 L CB 2.394 44.454 42.059 0.001 0.000 1.310 246 L HN -0.170 nan 8.230 nan 0.000 0.409 247 T N 0.522 115.078 114.554 0.002 0.000 2.645 247 T HA 0.917 5.267 4.350 -0.000 0.000 0.300 247 T C -0.871 173.827 174.700 -0.003 0.000 1.210 247 T CA 0.119 62.217 62.100 -0.003 0.000 1.034 247 T CB 2.171 71.037 68.868 -0.003 0.000 1.537 247 T HN 0.949 nan 8.240 nan 0.000 0.492 248 G N 0.270 109.066 108.800 -0.006 0.000 2.325 248 G HA2 0.563 4.523 3.960 -0.000 0.000 0.295 248 G HA3 0.563 4.523 3.960 -0.000 0.000 0.295 248 G C -1.676 173.220 174.900 -0.007 0.000 1.274 248 G CA -0.118 44.979 45.100 -0.006 0.000 0.857 248 G HN 1.026 nan 8.290 nan 0.000 0.499 249 M N -1.757 117.841 119.600 -0.004 0.000 3.008 249 M HA 0.902 5.382 4.480 -0.000 0.000 0.271 249 M C -0.758 175.545 176.300 0.005 0.000 1.265 249 M CA -0.991 54.306 55.300 -0.004 0.000 0.817 249 M CB 1.645 34.242 32.600 -0.005 0.000 1.638 249 M HN 1.830 nan 8.290 nan 0.000 0.479 250 A N 0.726 123.549 122.820 0.004 0.000 2.454 250 A HA 0.942 5.262 4.320 -0.000 0.000 0.302 250 A C -1.434 176.163 177.584 0.021 0.000 1.079 250 A CA -0.768 51.281 52.037 0.020 0.000 0.731 250 A CB 1.502 20.501 19.000 -0.000 0.000 1.299 250 A HN 0.810 nan 8.150 nan 0.000 0.413 251 I N 1.773 122.368 120.570 0.041 0.000 2.439 251 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 251 I C -0.038 176.114 176.117 0.059 0.000 1.023 251 I CA -0.356 60.966 61.300 0.037 0.000 1.100 251 I CB 1.681 39.697 38.000 0.026 0.000 1.238 251 I HN 0.658 nan 8.210 nan 0.000 0.445 252 R N 5.242 125.771 120.500 0.048 0.000 2.389 252 R HA 0.523 4.863 4.340 -0.000 0.000 0.295 252 R C -0.436 175.896 176.300 0.054 0.000 1.075 252 R CA -0.376 55.761 56.100 0.063 0.000 1.005 252 R CB 1.297 31.621 30.300 0.040 0.000 0.987 252 R HN 0.512 nan 8.270 nan 0.000 0.452 253 V N 0.522 120.473 119.914 0.061 0.000 3.040 253 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 253 V C -2.411 173.706 176.094 0.039 0.000 1.115 253 V CA -2.349 59.977 62.300 0.043 0.000 0.998 253 V CB 2.372 34.219 31.823 0.040 0.000 1.042 253 V HN 0.495 nan 8.190 nan 0.000 0.433 254 P HA 0.014 nan 4.420 nan 0.000 0.231 254 P C 0.738 178.048 177.300 0.016 0.000 1.158 254 P CA 1.131 64.244 63.100 0.021 0.000 0.763 254 P CB -0.494 31.215 31.700 0.016 0.000 0.805 255 T N -2.656 111.907 114.554 0.016 0.000 2.926 255 T HA 0.103 4.453 4.350 -0.000 0.000 0.307 255 T C -1.476 173.223 174.700 -0.002 0.000 1.059 255 T CA -1.467 60.635 62.100 0.003 0.000 1.122 255 T CB 0.504 69.376 68.868 0.006 0.000 0.972 255 T HN 0.029 nan 8.240 nan 0.000 0.545 256 P HA 0.136 nan 4.420 nan 0.000 0.222 256 P C -0.015 177.270 177.300 -0.025 0.000 1.153 256 P CA 0.899 63.988 63.100 -0.019 0.000 0.798 256 P CB 0.180 31.858 31.700 -0.037 0.000 0.796 257 D N -1.948 118.425 120.400 -0.045 0.000 2.654 257 D HA 0.400 5.040 4.640 -0.000 0.000 0.231 257 D C -1.515 174.746 176.300 -0.065 0.000 1.239 257 D CA -0.403 53.567 54.000 -0.051 0.000 0.790 257 D CB 1.646 42.413 40.800 -0.054 0.000 1.480 257 D HN -0.243 nan 8.370 nan 0.000 0.442 258 V N 0.494 120.343 119.914 -0.108 0.000 3.337 258 V HA 0.112 4.232 4.120 -0.000 0.000 0.480 258 V C -0.662 175.289 176.094 -0.239 0.000 0.682 258 V CA -0.096 62.132 62.300 -0.121 0.000 2.024 258 V CB -0.918 30.927 31.823 0.037 0.000 2.475 258 V HN 0.681 nan 8.190 nan 0.000 0.501 259 S N 1.604 117.036 115.700 -0.447 0.000 2.607 259 S HA 0.887 5.357 4.470 -0.000 0.000 0.273 259 S C -0.803 173.518 174.600 -0.464 0.000 1.148 259 S CA -0.256 57.556 58.200 -0.647 0.000 0.833 259 S CB 2.504 64.900 63.200 -1.340 0.000 1.130 259 S HN 1.746 nan 8.310 nan 0.000 0.470 260 V N 1.827 121.604 119.914 -0.227 0.000 2.686 260 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 260 V C -1.086 174.992 176.094 -0.027 0.000 1.065 260 V CA -0.463 61.687 62.300 -0.251 0.000 0.894 260 V CB 1.815 33.107 31.823 -0.886 0.000 1.004 260 V HN 0.718 nan 8.190 nan 0.000 0.424 261 V N 5.415 125.326 119.914 -0.005 0.000 2.546 261 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 261 V C -0.315 175.699 176.094 -0.134 0.000 1.050 261 V CA -0.132 62.145 62.300 -0.039 0.000 0.981 261 V CB 1.707 33.491 31.823 -0.065 0.000 0.990 261 V HN 0.955 nan 8.190 nan 0.000 0.474 262 D N 4.707 125.048 120.400 -0.099 0.000 2.420 262 D HA 0.254 4.894 4.640 -0.000 0.000 0.255 262 D C -1.110 175.142 176.300 -0.080 0.000 1.185 262 D CA -0.442 53.490 54.000 -0.113 0.000 0.904 262 D CB 1.403 42.136 40.800 -0.110 0.000 1.102 262 D HN 0.317 nan 8.370 nan 0.000 0.534 263 L N 3.357 124.535 121.223 -0.074 0.000 2.265 263 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 263 L C -0.546 176.273 176.870 -0.084 0.000 1.033 263 L CA -0.026 54.780 54.840 -0.056 0.000 0.814 263 L CB 1.477 43.518 42.059 -0.030 0.000 1.203 263 L HN 0.177 nan 8.230 nan 0.000 0.423 264 T N 5.119 119.617 114.554 -0.093 0.000 2.753 264 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 264 T C -0.446 174.202 174.700 -0.088 0.000 0.981 264 T CA -0.358 61.641 62.100 -0.169 0.000 0.956 264 T CB -0.108 68.648 68.868 -0.188 0.000 0.936 264 T HN 0.786 nan 8.240 nan 0.000 0.463 265 C N 2.396 121.639 119.300 -0.096 0.000 2.626 265 C HA 0.865 5.325 4.460 -0.000 0.000 0.310 265 C C -0.521 174.560 174.990 0.151 0.000 1.191 265 C CA -1.518 57.526 59.018 0.044 0.000 1.517 265 C CB 1.023 28.781 27.740 0.030 0.000 2.102 265 C HN 0.662 nan 8.230 nan 0.000 0.479 266 K N 2.111 122.657 120.400 0.243 0.000 2.201 266 K HA 0.726 5.046 4.320 -0.000 0.000 0.278 266 K C -0.802 175.871 176.600 0.122 0.000 1.027 266 K CA -0.437 55.994 56.287 0.240 0.000 0.909 266 K CB 0.268 32.870 32.500 0.169 0.000 1.062 266 K HN 0.810 nan 8.250 nan 0.000 0.465 267 L N 3.431 124.712 121.223 0.098 0.000 2.334 267 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 267 L C 1.001 177.916 176.870 0.074 0.000 1.036 267 L CA -0.750 54.137 54.840 0.078 0.000 0.807 267 L CB 1.788 43.868 42.059 0.034 0.000 1.231 267 L HN 0.832 nan 8.230 nan 0.000 0.438 268 A N 2.218 125.090 122.820 0.087 0.000 2.067 268 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 268 A C 0.731 178.358 177.584 0.072 0.000 1.156 268 A CA 0.942 53.019 52.037 0.068 0.000 0.683 268 A CB 0.031 19.068 19.000 0.061 0.000 0.808 268 A HN 0.704 nan 8.150 nan 0.000 0.455 269 K N -0.129 120.336 120.400 0.108 0.000 2.371 269 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 269 K C -3.081 173.570 176.600 0.086 0.000 0.934 269 K CA -2.342 54.012 56.287 0.111 0.000 0.798 269 K CB 1.951 34.548 32.500 0.163 0.000 1.204 269 K HN -0.116 nan 8.250 nan 0.000 0.427 270 P HA 0.063 nan 4.420 nan 0.000 0.266 270 P C -1.506 175.740 177.300 -0.090 0.000 1.195 270 P CA -0.104 62.986 63.100 -0.017 0.000 0.768 270 P CB 0.762 32.464 31.700 0.003 0.000 0.838 271 A N 1.682 124.363 122.820 -0.231 0.000 2.513 271 A HA 0.559 4.879 4.320 -0.000 0.000 0.296 271 A C -0.139 177.283 177.584 -0.270 0.000 1.052 271 A CA -0.498 51.296 52.037 -0.406 0.000 0.714 271 A CB 0.816 19.047 19.000 -1.282 0.000 1.279 271 A HN 0.484 nan 8.150 nan 0.000 0.397 272 S N 2.129 117.735 115.700 -0.157 0.000 2.614 272 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 272 S C 1.228 175.786 174.600 -0.071 0.000 1.303 272 S CA -0.609 57.542 58.200 -0.082 0.000 1.000 272 S CB 0.322 63.506 63.200 -0.027 0.000 0.935 272 S HN 0.559 nan 8.310 nan 0.000 0.551 273 I N 0.764 121.326 120.570 -0.013 0.000 2.194 273 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 273 I C 2.693 178.884 176.117 0.124 0.000 1.093 273 I CA 1.853 63.193 61.300 0.067 0.000 1.355 273 I CB -1.668 36.371 38.000 0.066 0.000 1.046 273 I HN 0.832 nan 8.210 nan 0.000 0.413 274 E N 1.485 121.733 120.200 0.080 0.000 2.058 274 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 274 E C 2.063 178.753 176.600 0.149 0.000 0.997 274 E CA 1.701 58.170 56.400 0.115 0.000 0.801 274 E CB -0.141 29.595 29.700 0.061 0.000 0.746 274 E HN 0.500 nan 8.360 nan 0.000 0.450 275 E N -0.469 119.783 120.200 0.087 0.000 2.106 275 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 275 E C 2.212 178.920 176.600 0.179 0.000 0.984 275 E CA 1.094 57.568 56.400 0.124 0.000 0.806 275 E CB -0.137 29.637 29.700 0.124 0.000 0.750 275 E HN 0.346 nan 8.360 nan 0.000 0.458 276 I N 0.242 120.849 120.570 0.060 0.000 2.252 276 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 276 I C 2.346 178.380 176.117 -0.139 0.000 1.102 276 I CA 1.018 62.335 61.300 0.028 0.000 1.385 276 I CB -0.222 37.739 38.000 -0.066 0.000 1.064 276 I HN 0.149 nan 8.210 nan 0.000 0.414 277 Y N 1.587 121.781 120.300 -0.178 0.000 2.224 277 Y HA -0.293 4.257 4.550 -0.000 0.000 0.289 277 Y C 2.584 178.335 175.900 -0.248 0.000 1.146 277 Y CA 1.545 59.505 58.100 -0.233 0.000 1.182 277 Y CB -0.150 38.379 38.460 0.116 0.000 0.983 277 Y HN 0.144 nan 8.280 nan 0.000 0.524 278 Q N 0.382 120.082 119.800 -0.166 0.000 2.079 278 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 278 Q C 2.604 178.439 176.000 -0.275 0.000 0.974 278 Q CA 1.466 57.123 55.803 -0.244 0.000 0.840 278 Q CB -0.953 27.756 28.738 -0.047 0.000 0.898 278 Q HN 0.632 nan 8.270 nan 0.000 0.430 279 A N 0.345 123.059 122.820 -0.176 0.000 1.902 279 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 279 A C 2.463 179.885 177.584 -0.271 0.000 1.181 279 A CA 1.636 53.561 52.037 -0.187 0.000 0.623 279 A CB -0.743 18.191 19.000 -0.109 0.000 0.818 279 A HN 0.206 nan 8.150 nan 0.000 0.443 280 V N 0.088 119.767 119.914 -0.391 0.000 2.295 280 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 280 V C 2.540 178.376 176.094 -0.430 0.000 1.049 280 V CA 2.498 64.540 62.300 -0.430 0.000 1.024 280 V CB -0.687 30.734 31.823 -0.671 0.000 0.648 280 V HN 0.679 nan 8.190 nan 0.000 0.447 281 K N -0.024 119.946 120.400 -0.716 0.000 2.103 281 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 281 K C 2.229 178.606 176.600 -0.371 0.000 1.048 281 K CA 2.045 57.822 56.287 -0.849 0.000 0.930 281 K CB -0.185 31.650 32.500 -1.108 0.000 0.716 281 K HN 0.597 nan 8.250 nan 0.000 0.444 282 E N -0.495 119.534 120.200 -0.285 0.000 2.047 282 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 282 E C 1.806 178.340 176.600 -0.110 0.000 0.987 282 E CA 1.067 57.369 56.400 -0.164 0.000 0.799 282 E CB -0.138 29.470 29.700 -0.152 0.000 0.752 282 E HN 0.417 nan 8.360 nan 0.000 0.449 283 A N 0.527 123.276 122.820 -0.120 0.000 1.898 283 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 283 A C 2.350 179.918 177.584 -0.027 0.000 1.181 283 A CA 1.671 53.664 52.037 -0.074 0.000 0.620 283 A CB -0.518 18.432 19.000 -0.084 0.000 0.819 283 A HN 0.276 nan 8.150 nan 0.000 0.442 284 S N 0.681 116.374 115.700 -0.012 0.000 2.400 284 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 284 S C 1.427 176.090 174.600 0.105 0.000 1.025 284 S CA 1.357 59.602 58.200 0.075 0.000 0.993 284 S CB -0.299 63.022 63.200 0.201 0.000 0.808 284 S HN 0.653 nan 8.310 nan 0.000 0.478 285 N N 0.198 118.941 118.700 0.071 0.000 2.236 285 N HA 0.208 4.948 4.740 -0.000 0.000 0.196 285 N C 0.934 176.465 175.510 0.035 0.000 1.114 285 N CA 0.440 53.533 53.050 0.071 0.000 0.859 285 N CB 0.737 39.264 38.487 0.065 0.000 0.982 285 N HN 0.436 nan 8.380 nan 0.000 0.493 286 G N 1.284 110.093 108.800 0.015 0.000 2.844 286 G HA2 0.130 4.090 3.960 -0.000 0.000 0.204 286 G HA3 0.130 4.090 3.960 -0.000 0.000 0.204 286 G C -1.553 173.348 174.900 0.003 0.000 1.815 286 G CA -0.018 45.083 45.100 0.002 0.000 0.739 286 G HN -0.000 nan 8.290 nan 0.000 0.807 287 P HA 0.081 nan 4.420 nan 0.000 0.229 287 P C 1.085 178.381 177.300 -0.007 0.000 1.160 287 P CA 0.968 64.060 63.100 -0.014 0.000 0.777 287 P CB 0.197 31.881 31.700 -0.026 0.000 0.814 288 M N -0.812 118.790 119.600 0.004 0.000 2.560 288 M HA 0.160 4.640 4.480 -0.000 0.000 0.297 288 M C 0.462 176.800 176.300 0.064 0.000 1.201 288 M CA -0.464 54.849 55.300 0.021 0.000 0.973 288 M CB 0.086 32.693 32.600 0.012 0.000 1.401 288 M HN -0.227 nan 8.290 nan 0.000 0.497 289 K N 1.105 121.543 120.400 0.063 0.000 2.473 289 K HA 0.065 4.385 4.320 -0.000 0.000 0.277 289 K C 1.165 177.835 176.600 0.117 0.000 1.052 289 K CA 1.600 57.946 56.287 0.098 0.000 1.114 289 K CB 0.046 32.584 32.500 0.064 0.000 0.869 289 K HN 0.507 nan 8.250 nan 0.000 0.481 290 G N 3.421 112.352 108.800 0.219 0.000 2.241 290 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 290 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 290 G C 0.696 175.744 174.900 0.247 0.000 0.998 290 G CA 0.393 45.584 45.100 0.152 0.000 0.621 290 G HN 0.588 nan 8.290 nan 0.000 0.519 291 I N -0.481 120.242 120.570 0.255 0.000 2.900 291 I HA 0.458 4.628 4.170 -0.000 0.000 0.251 291 I C 1.216 177.471 176.117 0.229 0.000 1.102 291 I CA 0.427 61.846 61.300 0.200 0.000 1.457 291 I CB 0.036 38.086 38.000 0.084 0.000 1.285 291 I HN 0.255 nan 8.210 nan 0.000 0.459 292 M N 0.687 120.368 119.600 0.135 0.000 2.233 292 M HA 0.559 5.039 4.480 -0.000 0.000 0.355 292 M C -0.175 176.022 176.300 -0.172 0.000 1.191 292 M CA -0.117 55.199 55.300 0.025 0.000 1.101 292 M CB 1.262 33.869 32.600 0.012 0.000 1.592 292 M HN 0.107 nan 8.290 nan 0.000 0.461 293 G N 2.903 111.458 108.800 -0.407 0.000 2.725 293 G HA2 0.750 4.710 3.960 -0.000 0.000 0.288 293 G HA3 0.750 4.710 3.960 -0.000 0.000 0.288 293 G C -2.169 172.635 174.900 -0.159 0.000 1.399 293 G CA -0.623 44.008 45.100 -0.782 0.000 0.859 293 G HN 0.834 nan 8.290 nan 0.000 0.479 294 Y N -2.607 117.619 120.300 -0.124 0.000 2.638 294 Y HA 0.856 5.406 4.550 -0.000 0.000 0.335 294 Y C -0.569 175.459 175.900 0.213 0.000 1.155 294 Y CA -1.198 56.998 58.100 0.160 0.000 1.046 294 Y CB 1.806 40.388 38.460 0.204 0.000 1.303 294 Y HN 0.785 nan 8.280 nan 0.000 0.460 295 T N -0.244 114.583 114.554 0.455 0.000 2.889 295 T HA 0.474 4.824 4.350 -0.000 0.000 0.315 295 T C -0.705 174.197 174.700 0.337 0.000 1.291 295 T CA -0.391 61.905 62.100 0.327 0.000 1.028 295 T CB 1.378 70.392 68.868 0.243 0.000 1.235 295 T HN 0.761 nan 8.240 nan 0.000 0.491 296 S N 2.036 117.874 115.700 0.229 0.000 2.578 296 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 296 S C -0.110 174.526 174.600 0.060 0.000 0.994 296 S CA -0.432 57.822 58.200 0.090 0.000 0.956 296 S CB 0.166 63.369 63.200 0.005 0.000 0.870 296 S HN 0.666 nan 8.310 nan 0.000 0.494 297 D N 2.374 122.820 120.400 0.078 0.000 2.354 297 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 297 D C -0.288 176.033 176.300 0.035 0.000 1.138 297 D CA -0.204 53.818 54.000 0.037 0.000 0.958 297 D CB 0.416 41.223 40.800 0.012 0.000 1.144 297 D HN -0.074 nan 8.370 nan 0.000 0.458 298 D N 0.835 121.239 120.400 0.007 0.000 2.688 298 D HA 0.089 4.729 4.640 -0.000 0.000 0.228 298 D C -0.017 176.273 176.300 -0.016 0.000 1.116 298 D CA -0.109 53.897 54.000 0.010 0.000 1.023 298 D CB -0.271 40.528 40.800 -0.000 0.000 1.100 298 D HN 0.093 nan 8.370 nan 0.000 0.487 299 V N -0.992 118.918 119.914 -0.007 0.000 3.083 299 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 299 V C 0.591 176.592 176.094 -0.155 0.000 1.077 299 V CA -0.727 61.490 62.300 -0.137 0.000 1.073 299 V CB 1.488 33.206 31.823 -0.175 0.000 1.081 299 V HN 0.085 nan 8.190 nan 0.000 0.474 300 V N -0.333 119.377 119.914 -0.340 0.000 3.160 300 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 300 V C 1.260 176.994 176.094 -0.601 0.000 1.181 300 V CA 0.048 62.144 62.300 -0.341 0.000 1.047 300 V CB 0.927 32.667 31.823 -0.139 0.000 1.068 300 V HN 1.247 nan 8.190 nan 0.000 0.441 301 S N 0.325 115.745 115.700 -0.467 0.000 2.374 301 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 301 S C 1.784 176.284 174.600 -0.167 0.000 1.037 301 S CA 2.285 60.309 58.200 -0.293 0.000 1.024 301 S CB -1.489 61.760 63.200 0.082 0.000 0.861 301 S HN 1.652 nan 8.310 nan 0.000 0.456 302 T N -0.219 114.232 114.554 -0.172 0.000 2.946 302 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 302 T C 1.114 175.669 174.700 -0.241 0.000 1.104 302 T CA 1.331 63.336 62.100 -0.157 0.000 1.114 302 T CB -0.656 68.134 68.868 -0.130 0.000 0.867 302 T HN 0.335 nan 8.240 nan 0.000 0.513 303 D N 0.538 120.683 120.400 -0.425 0.000 2.348 303 D HA 0.045 4.684 4.640 -0.000 0.000 0.216 303 D C 0.598 176.399 176.300 -0.831 0.000 0.970 303 D CA 0.645 54.250 54.000 -0.658 0.000 0.889 303 D CB -0.188 40.075 40.800 -0.895 0.000 0.912 303 D HN 0.533 nan 8.370 nan 0.000 0.524 304 F N 0.129 119.968 119.950 -0.185 0.000 2.682 304 F HA 0.296 4.823 4.527 -0.000 0.000 0.308 304 F C 0.935 176.724 175.800 -0.018 0.000 1.093 304 F CA -0.634 57.315 58.000 -0.085 0.000 1.244 304 F CB 0.132 39.087 39.000 -0.075 0.000 1.052 304 F HN -0.248 nan 8.300 nan 0.000 0.573 305 I N 1.129 121.733 120.570 0.057 0.000 2.662 305 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 305 I C 1.469 177.655 176.117 0.115 0.000 1.161 305 I CA 1.048 62.393 61.300 0.076 0.000 1.415 305 I CB -0.212 37.769 38.000 -0.032 0.000 1.385 305 I HN 0.510 nan 8.210 nan 0.000 0.552 306 G N 4.079 113.005 108.800 0.210 0.000 2.199 306 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 306 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 306 G C 0.467 175.419 174.900 0.087 0.000 0.982 306 G CA -0.037 45.149 45.100 0.144 0.000 0.632 306 G HN 0.696 nan 8.290 nan 0.000 0.529 307 C N 1.535 120.917 119.300 0.137 0.000 2.653 307 C HA 0.545 5.005 4.460 -0.000 0.000 0.421 307 C C 1.908 176.956 174.990 0.097 0.000 1.334 307 C CA 0.742 59.848 59.018 0.147 0.000 1.885 307 C CB 0.102 28.048 27.740 0.343 0.000 2.645 307 C HN 0.497 nan 8.230 nan 0.000 0.601 308 K N 3.359 123.744 120.400 -0.025 0.000 2.393 308 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 308 K C -0.276 176.301 176.600 -0.038 0.000 1.026 308 K CA 0.203 56.453 56.287 -0.063 0.000 1.064 308 K CB 0.096 32.512 32.500 -0.141 0.000 0.833 308 K HN 0.669 nan 8.250 nan 0.000 0.521 309 Y N 1.151 121.504 120.300 0.089 0.000 2.480 309 Y HA -0.077 4.473 4.550 -0.000 0.000 0.338 309 Y C 1.787 177.744 175.900 0.095 0.000 1.220 309 Y CA 0.123 58.273 58.100 0.083 0.000 1.430 309 Y CB 0.820 39.337 38.460 0.094 0.000 1.311 309 Y HN -0.087 nan 8.280 nan 0.000 0.575 310 S N -0.017 115.840 115.700 0.262 0.000 2.414 310 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 310 S C 0.396 175.087 174.600 0.152 0.000 1.022 310 S CA 0.859 59.163 58.200 0.173 0.000 0.958 310 S CB 0.044 63.308 63.200 0.106 0.000 0.797 310 S HN 0.498 nan 8.310 nan 0.000 0.493 311 S N 0.098 115.885 115.700 0.144 0.000 2.603 311 S HA 0.585 5.055 4.470 -0.000 0.000 0.274 311 S C -1.753 172.888 174.600 0.068 0.000 1.168 311 S CA -0.684 57.569 58.200 0.089 0.000 0.963 311 S CB 0.495 63.719 63.200 0.041 0.000 1.078 311 S HN 0.114 nan 8.310 nan 0.000 0.477 312 I N 5.201 125.804 120.570 0.055 0.000 2.437 312 I HA 0.386 4.556 4.170 -0.000 0.000 0.279 312 I C -0.327 175.884 176.117 0.158 0.000 1.028 312 I CA -0.405 60.914 61.300 0.031 0.000 1.142 312 I CB 0.978 38.927 38.000 -0.085 0.000 1.266 312 I HN 0.642 nan 8.210 nan 0.000 0.461 313 F N 5.845 125.842 119.950 0.078 0.000 2.578 313 F HA 0.103 4.630 4.527 -0.000 0.000 0.381 313 F C 0.704 176.639 175.800 0.224 0.000 1.069 313 F CA 0.239 58.315 58.000 0.127 0.000 1.231 313 F CB 0.386 39.471 39.000 0.141 0.000 1.086 313 F HN 0.450 nan 8.300 nan 0.000 0.564 314 D N 6.908 127.070 120.400 -0.397 0.000 2.493 314 D HA 0.071 4.711 4.640 -0.000 0.000 0.235 314 D C 1.037 177.014 176.300 -0.538 0.000 1.117 314 D CA -0.145 53.747 54.000 -0.180 0.000 0.930 314 D CB 0.713 41.556 40.800 0.072 0.000 1.010 314 D HN 0.763 nan 8.370 nan 0.000 0.514 315 K N 2.665 122.830 120.400 -0.392 0.000 2.044 315 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 315 K C 0.933 177.414 176.600 -0.199 0.000 1.049 315 K CA 1.057 57.170 56.287 -0.289 0.000 0.927 315 K CB 0.231 32.706 32.500 -0.041 0.000 0.713 315 K HN 0.277 nan 8.250 nan 0.000 0.443 316 N N -0.299 118.334 118.700 -0.112 0.000 2.398 316 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 316 N C 0.867 176.344 175.510 -0.054 0.000 1.122 316 N CA 0.592 53.601 53.050 -0.068 0.000 0.866 316 N CB 0.700 39.167 38.487 -0.034 0.000 0.970 316 N HN 0.260 nan 8.380 nan 0.000 0.462 317 A N -0.162 122.611 122.820 -0.078 0.000 2.115 317 A HA 0.110 4.430 4.320 -0.000 0.000 0.211 317 A C 1.188 178.703 177.584 -0.115 0.000 1.169 317 A CA -0.107 51.889 52.037 -0.068 0.000 0.787 317 A CB -0.054 18.924 19.000 -0.037 0.000 0.858 317 A HN 0.242 nan 8.150 nan 0.000 0.474 318 C N 0.426 119.625 119.300 -0.168 0.000 2.702 318 C HA 0.406 4.865 4.460 -0.000 0.000 0.411 318 C C 0.292 175.232 174.990 -0.084 0.000 1.286 318 C CA 0.388 59.324 59.018 -0.136 0.000 1.979 318 C CB -1.057 26.611 27.740 -0.120 0.000 2.728 318 C HN 0.603 nan 8.230 nan 0.000 0.652 319 I N -0.129 120.394 120.570 -0.079 0.000 2.752 319 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 319 I C -0.455 175.614 176.117 -0.080 0.000 1.219 319 I CA -0.642 60.617 61.300 -0.067 0.000 1.030 319 I CB 1.592 39.552 38.000 -0.066 0.000 1.259 319 I HN 0.628 nan 8.210 nan 0.000 0.423 320 A N 4.258 127.043 122.820 -0.058 0.000 2.330 320 A HA 0.715 5.035 4.320 -0.000 0.000 0.327 320 A C 0.257 177.825 177.584 -0.027 0.000 1.155 320 A CA -0.596 51.407 52.037 -0.057 0.000 0.803 320 A CB 1.480 20.457 19.000 -0.038 0.000 1.208 320 A HN 0.959 nan 8.150 nan 0.000 0.477 321 L N 1.943 123.164 121.223 -0.003 0.000 2.095 321 L HA 0.143 4.483 4.340 -0.000 0.000 0.204 321 L C 0.591 177.502 176.870 0.068 0.000 1.080 321 L CA 2.271 57.151 54.840 0.067 0.000 0.759 321 L CB -0.483 41.688 42.059 0.188 0.000 0.914 321 L HN 0.982 nan 8.230 nan 0.000 0.439 322 N N -3.486 115.261 118.700 0.079 0.000 3.364 322 N HA 0.138 4.878 4.740 -0.000 0.000 0.294 322 N C -0.051 175.479 175.510 0.034 0.000 1.562 322 N CA -0.021 53.061 53.050 0.052 0.000 0.862 322 N CB -0.283 38.240 38.487 0.060 0.000 1.691 322 N HN -0.079 nan 8.380 nan 0.000 0.572 323 D N -1.299 119.111 120.400 0.016 0.000 2.351 323 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 323 D C 0.239 176.528 176.300 -0.018 0.000 0.968 323 D CA 1.222 55.215 54.000 -0.013 0.000 0.899 323 D CB -0.229 40.564 40.800 -0.012 0.000 0.907 323 D HN 0.363 nan 8.370 nan 0.000 0.514 324 S N -1.853 113.868 115.700 0.034 0.000 2.649 324 S HA 0.197 4.667 4.470 -0.000 0.000 0.246 324 S C -0.393 174.299 174.600 0.154 0.000 1.057 324 S CA -0.667 57.566 58.200 0.054 0.000 1.051 324 S CB 0.570 63.799 63.200 0.048 0.000 1.018 324 S HN 0.223 nan 8.310 nan 0.000 0.569 325 F N 3.939 123.865 119.950 -0.039 0.000 2.434 325 F HA 0.622 5.149 4.527 -0.000 0.000 0.355 325 F C -0.543 175.239 175.800 -0.030 0.000 1.115 325 F CA -1.654 56.330 58.000 -0.028 0.000 1.010 325 F CB 1.148 40.136 39.000 -0.020 0.000 1.234 325 F HN -0.054 nan 8.300 nan 0.000 0.439 326 V N 2.809 122.566 119.914 -0.261 0.000 3.040 326 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 326 V C -1.331 174.583 176.094 -0.300 0.000 1.115 326 V CA -1.116 61.039 62.300 -0.243 0.000 0.998 326 V CB 2.028 33.782 31.823 -0.116 0.000 1.042 326 V HN 0.699 nan 8.190 nan 0.000 0.433 327 K N 3.190 123.459 120.400 -0.220 0.000 2.507 327 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 327 K C -1.472 175.065 176.600 -0.106 0.000 0.969 327 K CA -0.641 55.537 56.287 -0.182 0.000 0.908 327 K CB 1.206 33.591 32.500 -0.191 0.000 1.127 327 K HN 0.855 nan 8.250 nan 0.000 0.437 328 L N 5.102 126.287 121.223 -0.065 0.000 2.309 328 L HA 0.515 4.855 4.340 -0.000 0.000 0.282 328 L C -0.238 176.580 176.870 -0.086 0.000 1.036 328 L CA -1.167 53.670 54.840 -0.004 0.000 0.806 328 L CB 1.339 43.484 42.059 0.143 0.000 1.220 328 L HN 0.466 nan 8.230 nan 0.000 0.429 329 I N 2.042 122.501 120.570 -0.185 0.000 2.406 329 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 329 I C -0.143 175.790 176.117 -0.306 0.000 0.999 329 I CA -0.018 61.108 61.300 -0.292 0.000 1.124 329 I CB 1.605 39.397 38.000 -0.347 0.000 1.289 329 I HN 0.530 nan 8.210 nan 0.000 0.441 330 S N 5.968 121.490 115.700 -0.296 0.000 2.619 330 S HA 0.567 5.037 4.470 -0.000 0.000 0.280 330 S C -1.267 173.199 174.600 -0.223 0.000 1.150 330 S CA -0.512 57.578 58.200 -0.183 0.000 0.978 330 S CB 0.803 64.009 63.200 0.011 0.000 1.041 330 S HN 0.404 nan 8.310 nan 0.000 0.485 331 W N 3.887 125.097 121.300 -0.149 0.000 2.253 331 W HA 0.622 5.282 4.660 -0.000 0.000 0.348 331 W C -0.244 176.269 176.519 -0.010 0.000 1.229 331 W CA -0.330 56.876 57.345 -0.232 0.000 1.335 331 W CB 0.581 29.511 29.460 -0.885 0.000 1.165 331 W HN 0.687 nan 8.180 nan 0.000 0.631 332 Y N -0.905 119.436 120.300 0.068 0.000 2.480 332 Y HA 0.233 4.783 4.550 -0.000 0.000 0.329 332 Y C -0.974 174.991 175.900 0.108 0.000 1.127 332 Y CA -1.630 56.511 58.100 0.069 0.000 1.037 332 Y CB 0.896 39.395 38.460 0.064 0.000 1.320 332 Y HN 0.272 nan 8.280 nan 0.000 0.446 333 D N 4.115 124.628 120.400 0.189 0.000 2.402 333 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 333 D C 0.796 177.182 176.300 0.143 0.000 1.226 333 D CA 0.114 54.190 54.000 0.127 0.000 0.918 333 D CB 0.501 41.418 40.800 0.195 0.000 1.043 333 D HN 0.839 nan 8.370 nan 0.000 0.506 334 N N 3.467 122.160 118.700 -0.012 0.000 2.258 334 N HA -0.230 4.510 4.740 -0.000 0.000 0.187 334 N C 0.828 176.446 175.510 0.180 0.000 1.012 334 N CA 1.168 54.285 53.050 0.112 0.000 0.870 334 N CB 0.045 38.495 38.487 -0.061 0.000 0.977 334 N HN 0.561 nan 8.380 nan 0.000 0.434 335 E N 0.548 120.842 120.200 0.157 0.000 2.045 335 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 335 E C 1.983 178.657 176.600 0.124 0.000 0.968 335 E CA 0.870 57.366 56.400 0.161 0.000 0.813 335 E CB 0.029 29.852 29.700 0.205 0.000 0.780 335 E HN 0.269 nan 8.360 nan 0.000 0.455 336 S N 0.440 116.186 115.700 0.077 0.000 2.377 336 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 336 S C 1.994 176.632 174.600 0.064 0.000 1.030 336 S CA 0.897 59.093 58.200 -0.007 0.000 0.970 336 S CB -0.284 62.896 63.200 -0.034 0.000 0.830 336 S HN 0.413 nan 8.310 nan 0.000 0.473 337 G N 0.107 108.991 108.800 0.141 0.000 2.404 337 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 337 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 337 G C 1.283 176.272 174.900 0.148 0.000 1.174 337 G CA 0.746 45.937 45.100 0.152 0.000 0.780 337 G HN 0.522 nan 8.290 nan 0.000 0.537 338 Y N 2.073 122.431 120.300 0.097 0.000 2.181 338 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 338 Y C 3.118 179.047 175.900 0.049 0.000 1.146 338 Y CA 1.839 59.989 58.100 0.083 0.000 1.164 338 Y CB -0.170 38.357 38.460 0.111 0.000 0.982 338 Y HN 0.225 nan 8.280 nan 0.000 0.515 339 S N 0.467 116.212 115.700 0.075 0.000 2.368 339 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 339 S C 1.788 176.340 174.600 -0.079 0.000 1.030 339 S CA 1.243 59.436 58.200 -0.011 0.000 0.999 339 S CB -0.412 62.812 63.200 0.040 0.000 0.844 339 S HN 0.555 nan 8.310 nan 0.000 0.459 340 N N 0.963 119.631 118.700 -0.055 0.000 2.166 340 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 340 N C 1.775 177.231 175.510 -0.089 0.000 1.019 340 N CA 0.739 53.753 53.050 -0.060 0.000 0.856 340 N CB -0.114 38.348 38.487 -0.042 0.000 0.993 340 N HN 0.200 nan 8.380 nan 0.000 0.426 341 R N 1.233 121.656 120.500 -0.127 0.000 2.092 341 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 341 R C 2.260 178.435 176.300 -0.209 0.000 1.119 341 R CA 0.326 56.331 56.100 -0.158 0.000 0.970 341 R CB -1.112 29.084 30.300 -0.174 0.000 0.864 341 R HN 0.301 nan 8.270 nan 0.000 0.440 342 L N 0.549 121.589 121.223 -0.305 0.000 2.017 342 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 342 L C 2.132 178.923 176.870 -0.133 0.000 1.073 342 L CA 1.181 55.872 54.840 -0.248 0.000 0.745 342 L CB -0.195 41.708 42.059 -0.261 0.000 0.894 342 L HN -0.111 nan 8.230 nan 0.000 0.432 343 V N -0.169 119.683 119.914 -0.102 0.000 2.287 343 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 343 V C 2.202 178.264 176.094 -0.053 0.000 1.053 343 V CA 2.036 64.299 62.300 -0.063 0.000 1.027 343 V CB -0.818 30.979 31.823 -0.043 0.000 0.646 343 V HN 0.483 nan 8.190 nan 0.000 0.447 344 D N -0.041 120.325 120.400 -0.057 0.000 2.116 344 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 344 D C 1.966 178.253 176.300 -0.021 0.000 0.998 344 D CA 1.423 55.400 54.000 -0.038 0.000 0.836 344 D CB -0.402 40.367 40.800 -0.053 0.000 0.951 344 D HN 0.343 nan 8.370 nan 0.000 0.449 345 L N 0.676 121.866 121.223 -0.055 0.000 2.046 345 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 345 L C 2.122 178.964 176.870 -0.046 0.000 1.077 345 L CA 1.825 56.638 54.840 -0.045 0.000 0.747 345 L CB -0.765 41.245 42.059 -0.081 0.000 0.896 345 L HN -0.006 nan 8.230 nan 0.000 0.432 346 A N -1.358 121.421 122.820 -0.068 0.000 1.933 346 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 346 A C 2.251 179.800 177.584 -0.058 0.000 1.175 346 A CA 1.938 53.928 52.037 -0.079 0.000 0.628 346 A CB -1.007 17.947 19.000 -0.076 0.000 0.814 346 A HN 0.301 nan 8.150 nan 0.000 0.444 347 V N -1.543 118.356 119.914 -0.025 0.000 2.358 347 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 347 V C 2.317 178.419 176.094 0.013 0.000 1.047 347 V CA 1.952 64.248 62.300 -0.008 0.000 1.035 347 V CB -0.973 30.853 31.823 0.006 0.000 0.658 347 V HN 0.706 nan 8.190 nan 0.000 0.452 348 Y N 0.830 121.078 120.300 -0.086 0.000 2.145 348 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 348 Y C 2.415 178.260 175.900 -0.091 0.000 1.145 348 Y CA 1.841 59.891 58.100 -0.084 0.000 1.148 348 Y CB -0.487 37.909 38.460 -0.107 0.000 0.981 348 Y HN 0.030 nan 8.280 nan 0.000 0.507 349 V N 0.564 120.344 119.914 -0.223 0.000 2.332 349 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 349 V C 2.677 178.660 176.094 -0.185 0.000 1.055 349 V CA 1.926 64.031 62.300 -0.326 0.000 1.038 349 V CB -1.627 29.983 31.823 -0.355 0.000 0.651 349 V HN 0.586 nan 8.190 nan 0.000 0.450 350 A N 0.597 123.336 122.820 -0.135 0.000 1.902 350 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 350 A C 2.530 180.054 177.584 -0.099 0.000 1.181 350 A CA 2.230 54.214 52.037 -0.089 0.000 0.623 350 A CB -0.787 18.175 19.000 -0.063 0.000 0.818 350 A HN 0.710 nan 8.150 nan 0.000 0.443 351 S N -0.780 114.836 115.700 -0.140 0.000 2.442 351 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 351 S C 1.751 176.250 174.600 -0.168 0.000 1.007 351 S CA 0.935 59.055 58.200 -0.135 0.000 0.965 351 S CB -0.301 62.826 63.200 -0.121 0.000 0.773 351 S HN 0.497 nan 8.310 nan 0.000 0.504 352 R N 1.618 121.981 120.500 -0.229 0.000 2.276 352 R HA 0.322 4.662 4.340 -0.000 0.000 0.196 352 R C 1.179 177.434 176.300 -0.076 0.000 0.961 352 R CA 0.709 56.706 56.100 -0.172 0.000 1.024 352 R CB -0.811 29.386 30.300 -0.171 0.000 0.940 352 R HN 0.629 nan 8.270 nan 0.000 0.480 353 G N 1.021 109.788 108.800 -0.055 0.000 2.911 353 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 353 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 353 G C -1.010 173.887 174.900 -0.006 0.000 1.136 353 G CA -0.521 44.560 45.100 -0.031 0.000 0.764 353 G HN 0.163 nan 8.290 nan 0.000 0.626 354 L N 0.000 121.219 121.223 -0.006 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.843 54.840 0.005 0.000 0.813 354 L CB 0.000 42.065 42.059 0.009 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502