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 3egv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.512 176.300 0.353 0.000 1.140 1 M CA 0.000 55.520 55.300 0.367 0.000 0.988 1 M CB 0.000 32.836 32.600 0.393 0.000 1.302 2 W N 1.279 122.802 121.300 0.372 0.000 2.719 2 W HA 0.789 5.450 4.660 0.001 0.000 0.352 2 W C -1.053 175.740 176.519 0.456 0.000 1.085 2 W CA -0.495 57.082 57.345 0.387 0.000 1.187 2 W CB 1.610 31.281 29.460 0.351 0.000 1.417 2 W HN 0.380 nan 8.180 nan 0.000 0.557 3 V N 2.890 123.096 119.914 0.487 0.000 2.680 3 V HA 0.472 4.593 4.120 0.001 0.000 0.309 3 V C -1.862 174.208 176.094 -0.041 0.000 1.052 3 V CA -1.027 61.282 62.300 0.016 0.000 0.908 3 V CB 1.588 33.122 31.823 -0.482 0.000 1.001 3 V HN 0.387 nan 8.190 nan 0.000 0.431 4 Y N 6.576 126.582 120.300 -0.490 0.000 2.369 4 Y HA 0.619 5.169 4.550 0.001 0.000 0.337 4 Y C 0.310 175.806 175.900 -0.673 0.000 0.961 4 Y CA -0.738 56.812 58.100 -0.916 0.000 1.186 4 Y CB 0.918 38.602 38.460 -1.293 0.000 1.139 4 Y HN 0.599 nan 8.280 nan 0.000 0.494 5 R N 6.437 126.380 120.500 -0.929 0.000 2.265 5 R HA 0.609 4.949 4.340 0.001 0.000 0.319 5 R C -1.386 174.486 176.300 -0.714 0.000 1.006 5 R CA -0.589 55.002 56.100 -0.848 0.000 0.880 5 R CB 1.103 30.859 30.300 -0.906 0.000 1.077 5 R HN 0.631 nan 8.270 nan 0.000 0.454 6 L N 2.162 123.110 121.223 -0.459 0.000 2.362 6 L HA 0.436 4.776 4.340 0.001 0.000 0.271 6 L C -0.091 176.668 176.870 -0.184 0.000 1.002 6 L CA -0.831 53.804 54.840 -0.341 0.000 0.818 6 L CB 2.072 43.966 42.059 -0.276 0.000 1.298 6 L HN 0.418 nan 8.230 nan 0.000 0.420 7 K N 1.926 122.236 120.400 -0.151 0.000 2.322 7 K HA 0.580 4.901 4.320 0.001 0.000 0.283 7 K C 0.061 176.621 176.600 -0.067 0.000 1.042 7 K CA 0.636 56.870 56.287 -0.090 0.000 0.958 7 K CB 0.726 33.179 32.500 -0.077 0.000 0.984 7 K HN 0.822 nan 8.250 nan 0.000 0.473 8 G N 1.487 110.259 108.800 -0.046 0.000 2.353 8 G HA2 -0.133 3.828 3.960 0.001 0.000 0.615 8 G HA3 -0.133 3.828 3.960 0.001 0.000 0.615 8 G C -0.684 174.200 174.900 -0.027 0.000 1.280 8 G CA -0.448 44.631 45.100 -0.035 0.000 1.000 8 G HN 0.702 nan 8.290 nan 0.000 0.516 9 T N -1.234 113.309 114.554 -0.019 0.000 2.952 9 T HA 0.672 5.023 4.350 0.001 0.000 0.286 9 T C 1.828 176.528 174.700 -0.001 0.000 1.024 9 T CA -0.141 61.954 62.100 -0.008 0.000 1.029 9 T CB 1.651 70.516 68.868 -0.004 0.000 1.094 9 T HN 0.743 nan 8.240 nan 0.000 0.515 10 L N 0.158 121.391 121.223 0.016 0.000 2.012 10 L HA -0.086 4.255 4.340 0.001 0.000 0.210 10 L C 3.047 179.929 176.870 0.020 0.000 1.073 10 L CA 1.783 56.639 54.840 0.028 0.000 0.748 10 L CB -0.582 41.510 42.059 0.054 0.000 0.891 10 L HN 0.888 nan 8.230 nan 0.000 0.431 11 E N 0.295 120.505 120.200 0.017 0.000 2.058 11 E HA -0.281 4.070 4.350 0.001 0.000 0.194 11 E C 2.212 178.815 176.600 0.006 0.000 0.997 11 E CA 1.385 57.793 56.400 0.013 0.000 0.801 11 E CB -0.041 29.665 29.700 0.010 0.000 0.746 11 E HN 0.474 nan 8.360 nan 0.000 0.450 12 A N 0.602 123.421 122.820 -0.000 0.000 1.972 12 A HA -0.106 4.214 4.320 0.001 0.000 0.219 12 A C 2.040 179.616 177.584 -0.013 0.000 1.169 12 A CA 1.035 53.069 52.037 -0.006 0.000 0.635 12 A CB -0.338 18.655 19.000 -0.010 0.000 0.810 12 A HN 0.301 nan 8.150 nan 0.000 0.446 13 L N -0.743 120.467 121.223 -0.021 0.000 2.592 13 L HA 0.036 4.376 4.340 0.001 0.000 0.227 13 L C 1.708 178.555 176.870 -0.037 0.000 1.127 13 L CA 0.445 55.258 54.840 -0.044 0.000 0.884 13 L CB -0.213 41.804 42.059 -0.069 0.000 1.065 13 L HN 0.360 nan 8.230 nan 0.000 0.457 14 D N 1.694 122.090 120.400 -0.007 0.000 2.248 14 D HA -0.232 4.409 4.640 0.001 0.000 0.189 14 D C -0.670 175.636 176.300 0.009 0.000 1.011 14 D CA 2.066 56.073 54.000 0.011 0.000 0.868 14 D CB -0.563 40.248 40.800 0.019 0.000 0.931 14 D HN 0.161 nan 8.370 nan 0.000 0.449 15 P HA -0.008 nan 4.420 nan 0.000 0.222 15 P C 1.441 178.750 177.300 0.014 0.000 1.147 15 P CA 1.095 64.206 63.100 0.019 0.000 0.790 15 P CB -0.309 31.407 31.700 0.026 0.000 0.780 16 I N -5.843 114.691 120.570 -0.060 0.000 3.968 16 I HA 0.089 4.259 4.170 0.001 0.000 0.328 16 I C 1.598 177.597 176.117 -0.195 0.000 1.290 16 I CA 0.210 61.398 61.300 -0.187 0.000 1.163 16 I CB -0.568 37.104 38.000 -0.546 0.000 1.024 16 I HN -0.212 nan 8.210 nan 0.000 0.413 17 L N 1.822 123.003 121.223 -0.070 0.000 2.017 17 L HA 0.002 4.343 4.340 0.001 0.000 0.208 17 L C -0.029 176.936 176.870 0.159 0.000 1.073 17 L CA 1.320 56.165 54.840 0.007 0.000 0.745 17 L CB -2.357 39.757 42.059 0.093 0.000 0.894 17 L HN 0.236 nan 8.230 nan 0.000 0.432 18 P HA -0.172 nan 4.420 nan 0.000 0.217 18 P C 1.614 179.044 177.300 0.217 0.000 1.148 18 P CA 2.026 65.268 63.100 0.236 0.000 0.828 18 P CB -0.234 31.551 31.700 0.141 0.000 0.783 19 G N 0.045 108.954 108.800 0.181 0.000 2.432 19 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 19 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 19 G C 1.645 176.693 174.900 0.247 0.000 1.135 19 G CA 0.383 45.633 45.100 0.250 0.000 0.767 19 G HN 0.237 nan 8.290 nan 0.000 0.550 20 L N -0.962 120.333 121.223 0.120 0.000 2.056 20 L HA 0.071 4.411 4.340 0.001 0.000 0.207 20 L C 2.677 179.534 176.870 -0.022 0.000 1.078 20 L CA 0.754 55.645 54.840 0.085 0.000 0.749 20 L CB -0.455 41.533 42.059 -0.117 0.000 0.901 20 L HN 0.154 nan 8.230 nan 0.000 0.433 21 F N 0.553 120.530 119.950 0.044 0.000 2.113 21 F HA -0.225 4.303 4.527 0.000 0.000 0.297 21 F C 2.357 178.183 175.800 0.043 0.000 1.103 21 F CA 1.184 59.184 58.000 0.000 0.000 1.248 21 F CB -0.348 38.649 39.000 -0.004 0.000 0.999 21 F HN 0.105 nan 8.300 nan 0.000 0.475 22 D N -0.148 120.404 120.400 0.255 0.000 2.190 22 D HA -0.150 4.490 4.640 0.001 0.000 0.200 22 D C 2.328 178.733 176.300 0.174 0.000 0.992 22 D CA 1.407 55.515 54.000 0.179 0.000 0.854 22 D CB -0.817 40.074 40.800 0.151 0.000 0.936 22 D HN 0.333 nan 8.370 nan 0.000 0.462 23 G N -1.162 107.773 108.800 0.226 0.000 2.920 23 G HA2 0.257 4.218 3.960 0.001 0.000 0.208 23 G HA3 0.257 4.218 3.960 0.001 0.000 0.208 23 G C 1.109 176.223 174.900 0.358 0.000 1.159 23 G CA 0.525 45.794 45.100 0.282 0.000 0.784 23 G HN 0.474 nan 8.290 nan 0.000 0.535 24 G N -1.519 107.415 108.800 0.222 0.000 2.154 24 G HA2 0.184 4.144 3.960 0.001 0.000 0.186 24 G HA3 0.184 4.144 3.960 0.001 0.000 0.186 24 G C 0.429 175.241 174.900 -0.146 0.000 1.000 24 G CA 0.027 45.210 45.100 0.137 0.000 0.664 24 G HN 1.234 nan 8.290 nan 0.000 0.513 25 A N 0.283 122.765 122.820 -0.562 0.000 2.511 25 A HA 0.603 4.924 4.320 0.001 0.000 0.242 25 A C 1.457 178.877 177.584 -0.273 0.000 1.069 25 A CA 0.501 51.935 52.037 -1.005 0.000 0.763 25 A CB 0.264 18.514 19.000 -1.251 0.000 1.001 25 A HN 0.313 nan 8.150 nan 0.000 0.498 26 R N 1.440 121.850 120.500 -0.151 0.000 2.280 26 R HA 0.214 4.555 4.340 0.001 0.000 0.195 26 R C 0.700 177.100 176.300 0.166 0.000 0.935 26 R CA 0.907 57.051 56.100 0.073 0.000 1.033 26 R CB 0.273 30.624 30.300 0.085 0.000 0.964 26 R HN 1.035 nan 8.270 nan 0.000 0.489 27 G N 0.350 109.240 108.800 0.150 0.000 2.384 27 G HA2 0.338 4.299 3.960 0.001 0.000 0.300 27 G HA3 0.338 4.299 3.960 0.001 0.000 0.300 27 G C -1.626 173.404 174.900 0.216 0.000 1.582 27 G CA -0.886 44.354 45.100 0.233 0.000 0.875 27 G HN -0.031 nan 8.290 nan 0.000 0.628 28 L N 0.042 121.412 121.223 0.245 0.000 2.342 28 L HA 0.792 5.133 4.340 0.001 0.000 0.271 28 L C -1.065 176.032 176.870 0.378 0.000 1.008 28 L CA -0.924 54.069 54.840 0.254 0.000 0.818 28 L CB 2.570 44.710 42.059 0.135 0.000 1.296 28 L HN 0.614 nan 8.230 nan 0.000 0.427 29 W N 3.169 124.590 121.300 0.202 0.000 2.647 29 W HA 0.359 5.019 4.660 0.001 0.000 0.328 29 W C -0.657 175.905 176.519 0.071 0.000 1.018 29 W CA -1.190 56.238 57.345 0.138 0.000 1.245 29 W CB 1.357 30.948 29.460 0.219 0.000 1.356 29 W HN 0.530 nan 8.180 nan 0.000 0.443 30 E N 6.024 126.395 120.200 0.285 0.000 2.223 30 E HA 0.359 4.709 4.350 0.001 0.000 0.282 30 E C 0.060 176.550 176.600 -0.184 0.000 1.046 30 E CA 0.013 56.437 56.400 0.040 0.000 0.857 30 E CB 0.736 30.479 29.700 0.072 0.000 1.055 30 E HN 0.521 nan 8.360 nan 0.000 0.409 31 R N 2.833 123.109 120.500 -0.373 0.000 3.055 31 R HA 0.306 4.647 4.340 0.001 0.000 0.231 31 R C -0.471 175.680 176.300 -0.247 0.000 1.443 31 R CA -1.039 54.752 56.100 -0.514 0.000 1.063 31 R CB 0.486 30.173 30.300 -1.022 0.000 1.514 31 R HN 0.499 nan 8.270 nan 0.000 0.510 32 E N 1.390 121.458 120.200 -0.221 0.000 2.161 32 E HA 0.059 4.410 4.350 0.001 0.000 0.263 32 E C 0.546 177.099 176.600 -0.079 0.000 1.185 32 E CA 0.701 57.032 56.400 -0.116 0.000 0.938 32 E CB 0.617 30.261 29.700 -0.094 0.000 1.023 32 E HN 0.886 nan 8.360 nan 0.000 0.433 33 G N 3.965 112.731 108.800 -0.056 0.000 2.184 33 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 33 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 33 G C 0.234 175.117 174.900 -0.028 0.000 0.975 33 G CA 0.462 45.541 45.100 -0.036 0.000 0.642 33 G HN 0.511 nan 8.290 nan 0.000 0.536 34 E N -1.336 118.849 120.200 -0.025 0.000 2.408 34 E HA 0.588 4.938 4.350 0.001 0.000 0.275 34 E C -0.972 175.651 176.600 0.038 0.000 0.935 34 E CA -0.955 55.458 56.400 0.022 0.000 0.775 34 E CB 2.846 32.630 29.700 0.139 0.000 1.277 34 E HN 0.109 nan 8.360 nan 0.000 0.455 35 V N 1.657 121.604 119.914 0.056 0.000 2.435 35 V HA 0.310 4.431 4.120 0.001 0.000 0.290 35 V C -1.204 174.992 176.094 0.170 0.000 1.030 35 V CA -0.656 61.697 62.300 0.088 0.000 0.881 35 V CB 0.776 32.610 31.823 0.019 0.000 0.983 35 V HN 0.575 nan 8.190 nan 0.000 0.445 36 W N 3.429 124.620 121.300 -0.181 0.000 2.294 36 W HA 0.733 5.393 4.660 0.000 0.000 0.314 36 W C 0.154 176.525 176.519 -0.246 0.000 1.044 36 W CA -0.890 56.283 57.345 -0.287 0.000 1.284 36 W CB 1.471 30.742 29.460 -0.315 0.000 1.231 36 W HN 0.616 nan 8.180 nan 0.000 0.419 37 A N 4.691 127.420 122.820 -0.152 0.000 2.271 37 A HA 0.771 5.091 4.320 0.001 0.000 0.317 37 A C -1.362 176.191 177.584 -0.052 0.000 1.245 37 A CA -0.523 51.483 52.037 -0.053 0.000 0.857 37 A CB 0.111 19.151 19.000 0.067 0.000 1.175 37 A HN 0.404 nan 8.150 nan 0.000 0.512 38 F N 1.857 121.888 119.950 0.134 0.000 2.408 38 F HA 0.673 5.201 4.527 0.001 0.000 0.344 38 F C -0.371 175.487 175.800 0.096 0.000 1.112 38 F CA -0.061 58.095 58.000 0.259 0.000 1.096 38 F CB 1.324 40.458 39.000 0.222 0.000 1.129 38 F HN 0.453 nan 8.300 nan 0.000 0.486 39 F N 3.179 123.403 119.950 0.456 0.000 2.576 39 F HA 0.402 4.929 4.527 0.001 0.000 0.313 39 F C -1.644 174.367 175.800 0.352 0.000 1.078 39 F CA -2.206 56.011 58.000 0.362 0.000 0.921 39 F CB 1.592 40.829 39.000 0.396 0.000 1.232 39 F HN 0.191 nan 8.300 nan 0.000 0.459 40 P HA -0.009 nan 4.420 nan 0.000 0.218 40 P C -0.164 177.328 177.300 0.321 0.000 1.149 40 P CA 1.220 64.513 63.100 0.322 0.000 0.817 40 P CB 0.598 32.419 31.700 0.202 0.000 0.785 41 A N -1.185 121.725 122.820 0.149 0.000 2.609 41 A HA 0.687 5.008 4.320 0.001 0.000 0.291 41 A C -3.043 174.098 177.584 -0.738 0.000 1.096 41 A CA -1.663 50.184 52.037 -0.316 0.000 0.684 41 A CB 0.802 19.651 19.000 -0.252 0.000 1.282 41 A HN -0.186 nan 8.150 nan 0.000 0.412 42 P HA 0.511 nan 4.420 nan 0.000 0.277 42 P C -0.566 175.942 177.300 -1.320 0.000 1.240 42 P CA -0.249 61.490 63.100 -2.267 0.000 0.798 42 P CB 1.143 31.263 31.700 -2.634 0.000 0.979 43 V N -2.180 117.072 119.914 -1.103 0.000 3.040 43 V HA 0.503 4.624 4.120 0.001 0.000 0.312 43 V C -0.325 175.600 176.094 -0.283 0.000 1.115 43 V CA -1.072 60.942 62.300 -0.477 0.000 0.998 43 V CB 1.999 33.679 31.823 -0.239 0.000 1.042 43 V HN 0.320 nan 8.190 nan 0.000 0.433 44 D N 2.297 122.579 120.400 -0.198 0.000 2.349 44 D HA 0.320 4.961 4.640 0.001 0.000 0.266 44 D C -0.598 175.640 176.300 -0.104 0.000 1.293 44 D CA 0.611 54.538 54.000 -0.122 0.000 0.926 44 D CB 0.197 40.930 40.800 -0.112 0.000 1.090 44 D HN 0.587 nan 8.370 nan 0.000 0.502 45 L N 5.466 126.641 121.223 -0.081 0.000 2.342 45 L HA 0.394 4.734 4.340 0.001 0.000 0.271 45 L C -1.187 175.551 176.870 -0.221 0.000 1.008 45 L CA -1.574 53.154 54.840 -0.187 0.000 0.818 45 L CB 2.312 44.219 42.059 -0.253 0.000 1.296 45 L HN 0.298 nan 8.230 nan 0.000 0.427 46 P HA 0.042 nan 4.420 nan 0.000 0.255 46 P C 0.508 177.638 177.300 -0.282 0.000 1.248 46 P CA 0.550 63.419 63.100 -0.385 0.000 0.807 46 P CB 0.142 31.561 31.700 -0.468 0.000 1.150 47 Y N 0.502 120.850 120.300 0.080 0.000 2.466 47 Y HA 0.161 4.711 4.550 0.000 0.000 0.272 47 Y C 0.873 176.810 175.900 0.062 0.000 1.169 47 Y CA -0.273 57.882 58.100 0.092 0.000 1.285 47 Y CB -0.182 38.369 38.460 0.152 0.000 1.078 47 Y HN -0.052 nan 8.280 nan 0.000 0.523 48 E N -0.086 120.226 120.200 0.186 0.000 2.722 48 E HA -0.186 4.165 4.350 0.001 0.000 0.265 48 E C 0.940 177.500 176.600 -0.067 0.000 1.081 48 E CA 0.108 56.548 56.400 0.066 0.000 0.781 48 E CB -1.355 28.363 29.700 0.030 0.000 1.372 48 E HN 0.630 nan 8.360 nan 0.000 0.423 49 G N -0.216 108.462 108.800 -0.203 0.000 2.553 49 G HA2 0.462 4.422 3.960 0.001 0.000 0.278 49 G HA3 0.462 4.422 3.960 0.001 0.000 0.278 49 G C -0.059 174.447 174.900 -0.656 0.000 1.349 49 G CA -0.301 44.300 45.100 -0.832 0.000 1.037 49 G HN 0.067 nan 8.290 nan 0.000 0.508 50 V N -0.431 119.007 119.914 -0.794 0.000 2.487 50 V HA 0.351 4.472 4.120 0.001 0.000 0.298 50 V C -1.118 174.757 176.094 -0.366 0.000 1.028 50 V CA -0.587 61.479 62.300 -0.390 0.000 0.860 50 V CB 1.666 33.317 31.823 -0.286 0.000 0.991 50 V HN 0.679 nan 8.190 nan 0.000 0.427 51 W N 2.800 124.116 121.300 0.027 0.000 2.351 51 W HA 0.596 5.257 4.660 0.002 0.000 0.311 51 W C 0.385 177.007 176.519 0.172 0.000 1.168 51 W CA -0.157 57.293 57.345 0.175 0.000 1.200 51 W CB 1.015 30.608 29.460 0.223 0.000 1.221 51 W HN 0.493 nan 8.180 nan 0.000 0.519 52 E N 1.900 122.350 120.200 0.417 0.000 2.272 52 E HA 0.102 4.452 4.350 0.001 0.000 0.269 52 E C -0.899 175.655 176.600 -0.077 0.000 0.877 52 E CA -1.077 55.393 56.400 0.116 0.000 0.755 52 E CB 2.233 31.884 29.700 -0.081 0.000 1.192 52 E HN 0.219 nan 8.360 nan 0.000 0.422 53 E N 2.518 122.335 120.200 -0.639 0.000 2.229 53 E HA 0.118 4.469 4.350 0.001 0.000 0.283 53 E C 0.147 176.520 176.600 -0.379 0.000 1.030 53 E CA -0.098 55.652 56.400 -1.083 0.000 0.836 53 E CB 1.557 30.367 29.700 -1.483 0.000 1.068 53 E HN 0.472 nan 8.360 nan 0.000 0.401 54 V N 1.723 121.533 119.914 -0.173 0.000 3.477 54 V HA 0.421 4.541 4.120 0.001 0.000 0.297 54 V C 0.859 177.013 176.094 0.099 0.000 1.433 54 V CA 0.605 62.953 62.300 0.079 0.000 1.052 54 V CB -0.406 31.611 31.823 0.322 0.000 0.895 54 V HN 0.804 nan 8.190 nan 0.000 0.438 55 G N 1.071 109.872 108.800 0.002 0.000 2.598 55 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 55 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 55 G C -0.552 174.402 174.900 0.091 0.000 1.302 55 G CA 0.294 45.410 45.100 0.026 0.000 0.903 55 G HN 0.630 nan 8.290 nan 0.000 0.575 56 D N 1.276 121.710 120.400 0.058 0.000 2.472 56 D HA 0.300 4.941 4.640 0.001 0.000 0.248 56 D C -0.118 176.162 176.300 -0.035 0.000 1.271 56 D CA -0.200 53.841 54.000 0.068 0.000 0.888 56 D CB 0.654 41.494 40.800 0.066 0.000 1.337 56 D HN 0.537 nan 8.370 nan 0.000 0.526 57 E N 0.590 120.709 120.200 -0.136 0.000 2.349 57 E HA 0.093 4.444 4.350 0.001 0.000 0.265 57 E C -0.185 176.077 176.600 -0.564 0.000 1.064 57 E CA -0.436 55.674 56.400 -0.484 0.000 0.886 57 E CB 1.542 30.665 29.700 -0.961 0.000 1.036 57 E HN 0.094 nan 8.360 nan 0.000 0.413 58 D N 2.427 122.561 120.400 -0.442 0.000 2.453 58 D HA 0.029 4.669 4.640 0.001 0.000 0.223 58 D C -0.129 176.000 176.300 -0.286 0.000 1.183 58 D CA -0.160 53.685 54.000 -0.257 0.000 0.933 58 D CB -0.036 40.676 40.800 -0.147 0.000 1.038 58 D HN 0.465 nan 8.370 nan 0.000 0.513 59 W N 2.859 124.145 121.300 -0.024 0.000 2.425 59 W HA -0.021 4.640 4.660 0.002 0.000 0.277 59 W C 2.100 178.622 176.519 0.004 0.000 1.231 59 W CA -0.024 57.309 57.345 -0.020 0.000 1.248 59 W CB -0.064 29.354 29.460 -0.069 0.000 1.117 59 W HN 0.374 nan 8.180 nan 0.000 0.568 60 L N -0.186 121.125 121.223 0.147 0.000 2.044 60 L HA -0.153 4.188 4.340 0.001 0.000 0.205 60 L C 2.415 179.330 176.870 0.075 0.000 1.075 60 L CA 1.527 56.429 54.840 0.103 0.000 0.747 60 L CB -0.878 41.192 42.059 0.019 0.000 0.903 60 L HN 0.007 nan 8.230 nan 0.000 0.435 61 E N 0.395 120.590 120.200 -0.009 0.000 2.150 61 E HA -0.207 4.144 4.350 0.001 0.000 0.193 61 E C 2.195 178.775 176.600 -0.033 0.000 0.985 61 E CA 1.035 57.398 56.400 -0.060 0.000 0.814 61 E CB 0.076 29.732 29.700 -0.073 0.000 0.752 61 E HN 0.444 nan 8.360 nan 0.000 0.466 62 A N 0.517 123.343 122.820 0.009 0.000 1.898 62 A HA -0.185 4.136 4.320 0.001 0.000 0.216 62 A C 1.854 179.511 177.584 0.121 0.000 1.181 62 A CA 1.305 53.367 52.037 0.041 0.000 0.620 62 A CB -1.100 17.917 19.000 0.030 0.000 0.819 62 A HN 0.657 nan 8.150 nan 0.000 0.442 63 W N 0.904 122.198 121.300 -0.009 0.000 2.355 63 W HA -0.169 4.492 4.660 0.001 0.000 0.309 63 W C 2.331 178.836 176.519 -0.023 0.000 1.206 63 W CA 1.991 59.332 57.345 -0.006 0.000 1.284 63 W CB -0.244 29.197 29.460 -0.033 0.000 1.145 63 W HN 0.225 nan 8.180 nan 0.000 0.502 64 R N -0.121 120.195 120.500 -0.306 0.000 2.081 64 R HA -0.154 4.186 4.340 0.001 0.000 0.235 64 R C 2.454 178.684 176.300 -0.117 0.000 1.131 64 R CA 1.645 57.387 56.100 -0.597 0.000 0.960 64 R CB -0.729 29.038 30.300 -0.889 0.000 0.856 64 R HN 0.228 nan 8.270 nan 0.000 0.436 65 R N 0.956 121.416 120.500 -0.066 0.000 2.083 65 R HA -0.154 4.187 4.340 0.001 0.000 0.237 65 R C 0.780 177.108 176.300 0.046 0.000 1.137 65 R CA 1.951 58.064 56.100 0.021 0.000 0.951 65 R CB -0.030 30.273 30.300 0.005 0.000 0.851 65 R HN 0.157 nan 8.270 nan 0.000 0.434 66 D N 0.089 120.497 120.400 0.014 0.000 2.340 66 D HA -0.005 4.636 4.640 0.001 0.000 0.220 66 D C 0.088 176.392 176.300 0.006 0.000 1.039 66 D CA 0.158 54.175 54.000 0.028 0.000 0.866 66 D CB 0.211 41.041 40.800 0.049 0.000 0.913 66 D HN 0.137 nan 8.370 nan 0.000 0.523 67 L N 1.874 123.078 121.223 -0.032 0.000 2.257 67 L HA 0.224 4.565 4.340 0.001 0.000 0.290 67 L C -0.366 176.632 176.870 0.214 0.000 1.044 67 L CA 0.029 54.855 54.840 -0.022 0.000 0.810 67 L CB 0.713 42.614 42.059 -0.262 0.000 1.193 67 L HN -0.335 nan 8.230 nan 0.000 0.425 68 K N 5.430 125.935 120.400 0.175 0.000 2.221 68 K HA 0.584 4.904 4.320 0.001 0.000 0.243 68 K C -2.433 174.164 176.600 -0.006 0.000 0.968 68 K CA -2.174 54.142 56.287 0.048 0.000 0.846 68 K CB 1.129 33.654 32.500 0.042 0.000 1.141 68 K HN 0.367 nan 8.250 nan 0.000 0.434 69 P HA -0.037 nan 4.420 nan 0.000 0.265 69 P C -1.076 176.068 177.300 -0.260 0.000 1.187 69 P CA 0.219 63.114 63.100 -0.341 0.000 0.766 69 P CB 0.421 31.863 31.700 -0.430 0.000 0.820 70 A N 3.672 126.270 122.820 -0.370 0.000 2.253 70 A HA 0.427 4.747 4.320 0.001 0.000 0.316 70 A C -0.694 176.688 177.584 -0.337 0.000 1.327 70 A CA -0.497 51.286 52.037 -0.423 0.000 0.917 70 A CB -0.262 18.306 19.000 -0.719 0.000 1.162 70 A HN 0.515 nan 8.150 nan 0.000 0.535 71 L N 2.952 124.030 121.223 -0.242 0.000 2.290 71 L HA 0.628 4.968 4.340 0.001 0.000 0.284 71 L C 0.391 177.194 176.870 -0.112 0.000 1.078 71 L CA 0.455 55.181 54.840 -0.190 0.000 0.815 71 L CB 1.291 43.300 42.059 -0.084 0.000 1.162 71 L HN 0.769 nan 8.230 nan 0.000 0.435 72 A N 6.426 129.205 122.820 -0.069 0.000 3.266 72 A HA 0.578 4.899 4.320 0.001 0.000 0.310 72 A C -2.598 175.026 177.584 0.067 0.000 1.066 72 A CA -1.103 50.936 52.037 0.004 0.000 0.839 72 A CB -0.178 18.826 19.000 0.008 0.000 1.192 72 A HN 0.558 nan 8.150 nan 0.000 0.496 73 P HA 0.047 nan 4.420 nan 0.000 0.264 73 P C -1.824 175.443 177.300 -0.055 0.000 1.183 73 P CA -0.414 62.667 63.100 -0.032 0.000 0.763 73 P CB 0.625 32.310 31.700 -0.024 0.000 0.807 74 P HA 0.078 nan 4.420 nan 0.000 0.253 74 P C -0.449 176.587 177.300 -0.440 0.000 1.260 74 P CA 0.432 63.319 63.100 -0.356 0.000 0.800 74 P CB 0.183 31.591 31.700 -0.486 0.000 1.162 75 F N -0.422 119.476 119.950 -0.087 0.000 2.450 75 F HA 0.483 5.011 4.527 0.001 0.000 0.328 75 F C 0.491 176.152 175.800 -0.232 0.000 1.068 75 F CA -1.193 56.725 58.000 -0.136 0.000 1.007 75 F CB 1.674 40.598 39.000 -0.127 0.000 1.251 75 F HN -0.371 nan 8.300 nan 0.000 0.492 76 V N 2.837 122.675 119.914 -0.127 0.000 2.577 76 V HA 0.595 4.716 4.120 0.001 0.000 0.303 76 V C -1.409 174.476 176.094 -0.348 0.000 1.042 76 V CA -0.671 61.362 62.300 -0.444 0.000 0.872 76 V CB 1.949 33.101 31.823 -1.118 0.000 0.998 76 V HN 0.503 nan 8.190 nan 0.000 0.423 77 V N 8.180 127.897 119.914 -0.328 0.000 2.350 77 V HA 0.500 4.621 4.120 0.001 0.000 0.276 77 V C -0.051 175.910 176.094 -0.222 0.000 1.028 77 V CA -0.374 61.779 62.300 -0.246 0.000 0.860 77 V CB 1.155 32.840 31.823 -0.230 0.000 0.990 77 V HN 0.692 nan 8.190 nan 0.000 0.453 78 L N 4.115 125.239 121.223 -0.165 0.000 2.334 78 L HA 0.798 5.139 4.340 0.001 0.000 0.276 78 L C 0.610 177.368 176.870 -0.188 0.000 1.014 78 L CA -0.605 54.195 54.840 -0.067 0.000 0.815 78 L CB 1.832 43.840 42.059 -0.085 0.000 1.268 78 L HN 0.703 nan 8.230 nan 0.000 0.428 79 A N 3.509 126.045 122.820 -0.472 0.000 2.346 79 A HA 0.398 4.719 4.320 0.001 0.000 0.252 79 A C -1.755 175.387 177.584 -0.736 0.000 1.089 79 A CA -1.042 50.426 52.037 -0.950 0.000 0.797 79 A CB -0.089 17.583 19.000 -2.213 0.000 1.047 79 A HN 0.637 nan 8.150 nan 0.000 0.494 80 P HA -0.148 nan 4.420 nan 0.000 0.218 80 P C 0.894 178.158 177.300 -0.061 0.000 1.146 80 P CA 1.914 64.935 63.100 -0.132 0.000 0.813 80 P CB -0.031 31.695 31.700 0.044 0.000 0.778 81 W N -1.921 119.310 121.300 -0.114 0.000 3.139 81 W HA 0.188 4.849 4.660 0.001 0.000 0.260 81 W C 0.329 176.856 176.519 0.013 0.000 1.312 81 W CA -0.262 57.046 57.345 -0.062 0.000 1.606 81 W CB -1.677 27.735 29.460 -0.081 0.000 1.118 81 W HN -0.032 nan 8.180 nan 0.000 0.675 82 H N 1.275 120.125 119.070 -0.367 0.000 2.629 82 H HA 0.301 4.857 4.556 0.001 0.000 0.357 82 H C 0.755 176.080 175.328 -0.006 0.000 1.121 82 H CA 0.379 56.306 56.048 -0.201 0.000 1.406 82 H CB 1.168 30.749 29.762 -0.302 0.000 1.456 82 H HN -0.065 nan 8.280 nan 0.000 0.579 83 T N 0.298 114.976 114.554 0.208 0.000 2.943 83 T HA 0.265 4.616 4.350 0.001 0.000 0.284 83 T C -0.758 174.093 174.700 0.252 0.000 1.015 83 T CA -0.996 61.207 62.100 0.171 0.000 1.042 83 T CB 1.731 70.666 68.868 0.112 0.000 1.055 83 T HN 0.636 nan 8.240 nan 0.000 0.500 84 W N 1.240 122.530 121.300 -0.017 0.000 3.259 84 W HA 0.318 4.979 4.660 0.001 0.000 0.331 84 W C -0.717 175.787 176.519 -0.024 0.000 1.144 84 W CA -0.682 56.641 57.345 -0.035 0.000 1.227 84 W CB 2.233 31.667 29.460 -0.042 0.000 1.371 84 W HN 0.823 nan 8.180 nan 0.000 0.491 85 E N 2.442 122.298 120.200 -0.572 0.000 2.511 85 E HA 0.157 4.508 4.350 0.001 0.000 0.209 85 E C 1.097 177.477 176.600 -0.366 0.000 0.986 85 E CA -0.068 56.112 56.400 -0.365 0.000 0.974 85 E CB 1.171 30.688 29.700 -0.305 0.000 1.030 85 E HN 0.496 nan 8.360 nan 0.000 0.490 86 G N 0.569 109.004 108.800 -0.607 0.000 2.588 86 G HA2 0.311 4.272 3.960 0.001 0.000 0.278 86 G HA3 0.311 4.272 3.960 0.001 0.000 0.278 86 G C 0.715 175.684 174.900 0.115 0.000 1.307 86 G CA 0.171 45.181 45.100 -0.150 0.000 1.016 86 G HN 0.120 nan 8.290 nan 0.000 0.503 87 A N -0.949 121.940 122.820 0.115 0.000 2.251 87 A HA 0.321 4.642 4.320 0.001 0.000 0.209 87 A C 0.891 178.531 177.584 0.094 0.000 1.187 87 A CA 0.196 52.282 52.037 0.082 0.000 0.823 87 A CB -0.205 18.812 19.000 0.027 0.000 0.846 87 A HN 0.574 nan 8.150 nan 0.000 0.486 88 E N -0.095 120.218 120.200 0.188 0.000 2.437 88 E HA 0.173 4.524 4.350 0.001 0.000 0.263 88 E C -0.344 176.266 176.600 0.017 0.000 1.030 88 E CA 0.311 56.754 56.400 0.072 0.000 0.934 88 E CB 0.367 30.109 29.700 0.069 0.000 0.943 88 E HN 0.427 nan 8.360 nan 0.000 0.444 89 I N 5.769 126.292 120.570 -0.078 0.000 2.505 89 I HA 0.101 4.271 4.170 0.001 0.000 0.287 89 I C -1.871 174.281 176.117 0.059 0.000 1.104 89 I CA -1.761 59.531 61.300 -0.015 0.000 1.387 89 I CB 0.283 38.228 38.000 -0.091 0.000 1.404 89 I HN 0.240 nan 8.210 nan 0.000 0.528 90 P HA 0.281 nan 4.420 nan 0.000 0.284 90 P C -1.034 176.273 177.300 0.012 0.000 1.253 90 P CA -0.272 62.811 63.100 -0.028 0.000 0.800 90 P CB 1.093 32.784 31.700 -0.015 0.000 0.961 91 L N 3.174 124.370 121.223 -0.045 0.000 2.342 91 L HA 0.372 4.712 4.340 0.001 0.000 0.276 91 L C -0.151 176.665 176.870 -0.091 0.000 0.997 91 L CA -1.153 53.648 54.840 -0.065 0.000 0.838 91 L CB 1.992 43.973 42.059 -0.129 0.000 1.224 91 L HN 0.057 nan 8.230 nan 0.000 0.416 92 V N 4.957 124.830 119.914 -0.067 0.000 2.385 92 V HA 0.357 4.478 4.120 0.001 0.000 0.269 92 V C 0.202 176.248 176.094 -0.079 0.000 1.043 92 V CA -0.122 62.130 62.300 -0.080 0.000 0.906 92 V CB 1.224 33.014 31.823 -0.055 0.000 0.995 92 V HN 0.424 nan 8.190 nan 0.000 0.467 93 I N 3.902 124.411 120.570 -0.102 0.000 2.447 93 I HA 0.345 4.516 4.170 0.001 0.000 0.287 93 I C 0.039 176.107 176.117 -0.082 0.000 1.023 93 I CA -0.887 60.363 61.300 -0.083 0.000 1.083 93 I CB 1.855 39.804 38.000 -0.086 0.000 1.245 93 I HN 0.645 nan 8.210 nan 0.000 0.434 94 E N 8.929 129.103 120.200 -0.043 0.000 2.265 94 E HA 0.234 4.585 4.350 0.001 0.000 0.272 94 E C -2.327 174.295 176.600 0.037 0.000 1.067 94 E CA -1.156 55.250 56.400 0.010 0.000 0.900 94 E CB 0.572 30.291 29.700 0.031 0.000 1.017 94 E HN 0.212 nan 8.360 nan 0.000 0.431 95 P HA 0.203 nan 4.420 nan 0.000 0.271 95 P C -0.216 177.162 177.300 0.130 0.000 1.233 95 P CA 0.002 63.177 63.100 0.126 0.000 0.764 95 P CB 1.467 33.318 31.700 0.252 0.000 0.825 96 G N 1.874 110.697 108.800 0.038 0.000 3.111 96 G HA2 0.345 4.305 3.960 0.001 0.000 0.158 96 G HA3 0.345 4.305 3.960 0.001 0.000 0.158 96 G C -0.301 174.585 174.900 -0.023 0.000 1.161 96 G CA -0.553 44.548 45.100 0.003 0.000 1.025 96 G HN 0.347 nan 8.290 nan 0.000 0.619 97 M N 1.354 120.936 119.600 -0.030 0.000 2.673 97 M HA 0.554 5.035 4.480 0.001 0.000 0.334 97 M C -0.009 176.280 176.300 -0.018 0.000 1.211 97 M CA -0.076 55.206 55.300 -0.029 0.000 0.962 97 M CB 1.108 33.685 32.600 -0.037 0.000 1.343 97 M HN 0.452 nan 8.290 nan 0.000 0.511 98 A N 0.366 123.176 122.820 -0.017 0.000 2.398 98 A HA 0.652 4.972 4.320 0.001 0.000 0.301 98 A C -1.219 176.382 177.584 0.028 0.000 1.041 98 A CA -0.567 51.471 52.037 0.002 0.000 0.711 98 A CB 1.042 20.019 19.000 -0.038 0.000 1.240 98 A HN 0.318 nan 8.150 nan 0.000 0.420 99 F N 2.159 122.070 119.950 -0.066 0.000 2.518 99 F HA 0.432 4.960 4.527 0.001 0.000 0.359 99 F C 1.272 177.028 175.800 -0.073 0.000 1.118 99 F CA 1.793 59.748 58.000 -0.075 0.000 1.287 99 F CB 0.907 39.847 39.000 -0.100 0.000 1.132 99 F HN 1.273 nan 8.300 nan 0.000 0.587 100 G N 2.611 111.208 108.800 -0.338 0.000 2.338 100 G HA2 -0.213 3.747 3.960 0.001 0.000 0.115 100 G HA3 -0.213 3.747 3.960 0.001 0.000 0.115 100 G C 0.473 175.261 174.900 -0.186 0.000 1.053 100 G CA 0.057 45.055 45.100 -0.170 0.000 0.733 100 G HN 1.065 nan 8.290 nan 0.000 0.482 101 T N -2.637 111.769 114.554 -0.246 0.000 3.085 101 T HA 0.383 4.734 4.350 0.001 0.000 0.263 101 T C 2.386 177.067 174.700 -0.032 0.000 1.127 101 T CA 1.864 63.910 62.100 -0.089 0.000 1.103 101 T CB 0.206 69.058 68.868 -0.027 0.000 0.921 101 T HN 2.212 nan 8.240 nan 0.000 0.510 102 G N 0.972 109.697 108.800 -0.125 0.000 2.195 102 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 102 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 102 G C 0.184 174.921 174.900 -0.271 0.000 0.984 102 G CA 0.172 45.156 45.100 -0.193 0.000 0.633 102 G HN 0.676 nan 8.290 nan 0.000 0.525 103 H N 0.404 119.391 119.070 -0.139 0.000 2.655 103 H HA 0.465 5.021 4.556 0.001 0.000 0.309 103 H C 0.435 175.742 175.328 -0.036 0.000 1.180 103 H CA 0.285 56.281 56.048 -0.086 0.000 1.087 103 H CB -0.073 29.647 29.762 -0.071 0.000 1.494 103 H HN 0.525 nan 8.280 nan 0.000 0.515 104 H N -0.372 118.627 119.070 -0.119 0.000 2.930 104 H HA 0.079 4.635 4.556 0.001 0.000 0.371 104 H C 0.382 175.639 175.328 -0.119 0.000 1.169 104 H CA -0.457 55.529 56.048 -0.104 0.000 1.157 104 H CB 1.627 31.338 29.762 -0.085 0.000 1.789 104 H HN 0.262 nan 8.280 nan 0.000 0.547 105 E N 0.815 120.664 120.200 -0.586 0.000 2.097 105 E HA -0.182 4.168 4.350 0.001 0.000 0.196 105 E C 1.922 178.427 176.600 -0.158 0.000 1.000 105 E CA 2.659 58.873 56.400 -0.311 0.000 0.804 105 E CB 0.095 29.642 29.700 -0.254 0.000 0.740 105 E HN 0.759 nan 8.360 nan 0.000 0.454 106 T N -2.370 112.103 114.554 -0.134 0.000 2.812 106 T HA -0.105 4.246 4.350 0.001 0.000 0.264 106 T C 2.048 176.773 174.700 0.041 0.000 1.042 106 T CA 1.536 63.633 62.100 -0.006 0.000 1.140 106 T CB -0.762 68.078 68.868 -0.047 0.000 0.870 106 T HN 0.017 nan 8.240 nan 0.000 0.445 107 T N 1.840 116.442 114.554 0.079 0.000 2.720 107 T HA -0.050 4.300 4.350 0.001 0.000 0.268 107 T C 2.200 176.883 174.700 -0.029 0.000 1.037 107 T CA 1.240 63.355 62.100 0.026 0.000 1.144 107 T CB -0.257 68.614 68.868 0.005 0.000 0.864 107 T HN 0.420 nan 8.240 nan 0.000 0.444 108 R N 0.486 120.961 120.500 -0.041 0.000 2.081 108 R HA 0.057 4.397 4.340 0.001 0.000 0.235 108 R C 2.535 178.831 176.300 -0.007 0.000 1.131 108 R CA 1.005 57.078 56.100 -0.045 0.000 0.960 108 R CB -0.653 29.610 30.300 -0.061 0.000 0.856 108 R HN 0.353 nan 8.270 nan 0.000 0.436 109 L N 0.298 121.525 121.223 0.007 0.000 2.042 109 L HA -0.215 4.125 4.340 0.001 0.000 0.210 109 L C 2.699 179.588 176.870 0.031 0.000 1.076 109 L CA 1.437 56.295 54.840 0.030 0.000 0.749 109 L CB -0.571 41.519 42.059 0.050 0.000 0.893 109 L HN 0.263 nan 8.230 nan 0.000 0.432 110 A N -0.178 122.652 122.820 0.018 0.000 1.898 110 A HA -0.150 4.171 4.320 0.001 0.000 0.216 110 A C 2.241 179.829 177.584 0.006 0.000 1.181 110 A CA 1.305 53.347 52.037 0.009 0.000 0.620 110 A CB -0.642 18.355 19.000 -0.005 0.000 0.819 110 A HN 0.353 nan 8.150 nan 0.000 0.442 111 L N -0.660 120.550 121.223 -0.022 0.000 2.046 111 L HA -0.226 4.115 4.340 0.001 0.000 0.208 111 L C 2.596 179.573 176.870 0.178 0.000 1.077 111 L CA 1.825 56.648 54.840 -0.029 0.000 0.747 111 L CB -0.411 41.573 42.059 -0.125 0.000 0.896 111 L HN 0.366 nan 8.230 nan 0.000 0.432 112 K N -0.083 120.395 120.400 0.130 0.000 2.057 112 K HA -0.113 4.208 4.320 0.001 0.000 0.206 112 K C 2.232 178.890 176.600 0.097 0.000 1.050 112 K CA 1.300 57.658 56.287 0.119 0.000 0.935 112 K CB -0.283 32.255 32.500 0.063 0.000 0.715 112 K HN 0.270 nan 8.250 nan 0.000 0.439 113 A N 1.553 124.430 122.820 0.094 0.000 1.933 113 A HA -0.118 4.202 4.320 0.001 0.000 0.218 113 A C 2.131 179.816 177.584 0.169 0.000 1.175 113 A CA 1.149 53.267 52.037 0.135 0.000 0.628 113 A CB -0.633 18.438 19.000 0.119 0.000 0.814 113 A HN 0.150 nan 8.150 nan 0.000 0.444 114 L N -0.754 120.551 121.223 0.136 0.000 2.042 114 L HA -0.255 4.086 4.340 0.001 0.000 0.210 114 L C 3.122 180.080 176.870 0.146 0.000 1.076 114 L CA 1.209 56.134 54.840 0.142 0.000 0.749 114 L CB -0.564 41.569 42.059 0.123 0.000 0.893 114 L HN 0.455 nan 8.230 nan 0.000 0.432 115 A N -0.005 122.911 122.820 0.160 0.000 1.940 115 A HA -0.214 4.106 4.320 0.001 0.000 0.219 115 A C 2.360 179.921 177.584 -0.038 0.000 1.176 115 A CA 1.557 53.626 52.037 0.054 0.000 0.631 115 A CB -0.475 18.520 19.000 -0.008 0.000 0.814 115 A HN 0.356 nan 8.150 nan 0.000 0.446 116 R N -1.719 118.724 120.500 -0.095 0.000 2.115 116 R HA -0.051 4.290 4.340 0.001 0.000 0.230 116 R C 1.521 177.563 176.300 -0.430 0.000 1.111 116 R CA 1.384 57.301 56.100 -0.305 0.000 0.976 116 R CB -0.219 29.806 30.300 -0.460 0.000 0.870 116 R HN 0.667 nan 8.270 nan 0.000 0.445 117 H N -1.111 117.970 119.070 0.019 0.000 2.885 117 H HA 0.109 4.666 4.556 0.001 0.000 0.260 117 H C 0.002 175.347 175.328 0.027 0.000 0.985 117 H CA -0.297 55.763 56.048 0.019 0.000 1.210 117 H CB 0.415 30.186 29.762 0.015 0.000 1.466 117 H HN -0.028 nan 8.280 nan 0.000 0.493 118 L N 3.199 124.493 121.223 0.120 0.000 2.385 118 L HA 0.157 4.498 4.340 0.001 0.000 0.281 118 L C 0.746 177.654 176.870 0.063 0.000 1.106 118 L CA -0.021 54.875 54.840 0.094 0.000 0.856 118 L CB 0.148 42.263 42.059 0.092 0.000 1.186 118 L HN 0.022 nan 8.230 nan 0.000 0.453 119 R N 6.348 126.885 120.500 0.061 0.000 2.441 119 R HA 0.422 4.763 4.340 0.001 0.000 0.284 119 R C -2.283 174.041 176.300 0.040 0.000 1.070 119 R CA -1.569 54.557 56.100 0.043 0.000 1.047 119 R CB 0.702 31.029 30.300 0.044 0.000 1.016 119 R HN 0.450 nan 8.270 nan 0.000 0.477 120 P HA 0.006 nan 4.420 nan 0.000 0.262 120 P C 0.131 177.448 177.300 0.029 0.000 1.182 120 P CA 1.279 64.395 63.100 0.027 0.000 0.761 120 P CB 0.787 32.498 31.700 0.018 0.000 0.795 121 G N 1.988 110.806 108.800 0.031 0.000 2.213 121 G HA2 -0.193 3.768 3.960 0.001 0.000 0.236 121 G HA3 -0.193 3.768 3.960 0.001 0.000 0.236 121 G C 0.048 174.970 174.900 0.037 0.000 0.991 121 G CA -0.290 44.827 45.100 0.029 0.000 0.629 121 G HN 0.495 nan 8.290 nan 0.000 0.517 122 D N 1.131 121.560 120.400 0.047 0.000 2.362 122 D HA 0.465 5.106 4.640 0.001 0.000 0.242 122 D C 0.735 177.084 176.300 0.082 0.000 1.132 122 D CA 0.137 54.174 54.000 0.062 0.000 0.907 122 D CB 0.649 41.490 40.800 0.069 0.000 1.195 122 D HN 0.299 nan 8.370 nan 0.000 0.429 123 K N 0.570 121.035 120.400 0.109 0.000 2.276 123 K HA 0.384 4.705 4.320 0.001 0.000 0.283 123 K C -0.795 175.967 176.600 0.271 0.000 1.044 123 K CA -0.466 55.933 56.287 0.187 0.000 0.944 123 K CB 1.060 33.660 32.500 0.167 0.000 1.012 123 K HN 0.103 nan 8.250 nan 0.000 0.472 124 V N 4.529 124.577 119.914 0.225 0.000 2.540 124 V HA 0.263 4.384 4.120 0.001 0.000 0.302 124 V C -0.933 175.076 176.094 -0.142 0.000 1.035 124 V CA -1.042 61.300 62.300 0.069 0.000 0.873 124 V CB 1.587 33.416 31.823 0.010 0.000 0.992 124 V HN 0.525 nan 8.190 nan 0.000 0.428 125 L N 4.087 125.030 121.223 -0.467 0.000 2.272 125 L HA 0.654 4.995 4.340 0.001 0.000 0.289 125 L C -0.495 176.163 176.870 -0.353 0.000 1.032 125 L CA 0.125 54.519 54.840 -0.744 0.000 0.810 125 L CB 1.274 42.561 42.059 -1.287 0.000 1.205 125 L HN 0.714 nan 8.230 nan 0.000 0.422 126 D N 4.716 124.971 120.400 -0.242 0.000 2.454 126 D HA 0.239 4.880 4.640 0.001 0.000 0.225 126 D C -1.162 175.077 176.300 -0.101 0.000 1.081 126 D CA -0.267 53.655 54.000 -0.130 0.000 0.864 126 D CB 0.755 41.518 40.800 -0.063 0.000 1.040 126 D HN 0.488 nan 8.370 nan 0.000 0.517 127 L N 3.960 125.124 121.223 -0.098 0.000 2.260 127 L HA 0.595 4.936 4.340 0.001 0.000 0.289 127 L C 0.779 177.632 176.870 -0.028 0.000 1.057 127 L CA 0.461 55.267 54.840 -0.057 0.000 0.811 127 L CB 0.802 42.840 42.059 -0.037 0.000 1.184 127 L HN 0.621 nan 8.230 nan 0.000 0.429 128 G N 2.562 111.353 108.800 -0.015 0.000 2.452 128 G HA2 -0.281 3.680 3.960 0.001 0.000 0.275 128 G HA3 -0.281 3.680 3.960 0.001 0.000 0.275 128 G C 0.574 175.474 174.900 0.000 0.000 1.131 128 G CA 0.329 45.421 45.100 -0.013 0.000 1.031 128 G HN 0.816 nan 8.290 nan 0.000 0.511 129 T N -0.643 113.921 114.554 0.017 0.000 2.951 129 T HA 0.336 4.687 4.350 0.001 0.000 0.268 129 T C 2.572 177.277 174.700 0.008 0.000 1.073 129 T CA 2.684 64.808 62.100 0.039 0.000 1.134 129 T CB -0.552 68.397 68.868 0.135 0.000 0.884 129 T HN 2.406 nan 8.240 nan 0.000 0.479 130 G N 0.751 109.544 108.800 -0.012 0.000 2.629 130 G HA2 -0.405 3.556 3.960 0.001 0.000 0.313 130 G HA3 -0.405 3.556 3.960 0.001 0.000 0.313 130 G C 1.332 176.189 174.900 -0.071 0.000 1.217 130 G CA 1.607 46.703 45.100 -0.007 0.000 0.994 130 G HN 1.130 nan 8.290 nan 0.000 0.549 131 S N 0.954 116.622 115.700 -0.054 0.000 2.507 131 S HA 0.311 4.782 4.470 0.001 0.000 0.235 131 S C 2.490 177.007 174.600 -0.139 0.000 0.988 131 S CA 1.654 59.795 58.200 -0.100 0.000 0.944 131 S CB -0.156 62.997 63.200 -0.077 0.000 0.762 131 S HN 2.858 nan 8.310 nan 0.000 0.526 132 G N -0.023 108.717 108.800 -0.100 0.000 2.175 132 G HA2 -0.316 3.645 3.960 0.001 0.000 0.244 132 G HA3 -0.316 3.645 3.960 0.001 0.000 0.244 132 G C 0.746 175.680 174.900 0.056 0.000 0.982 132 G CA 0.429 45.533 45.100 0.007 0.000 0.641 132 G HN 0.923 nan 8.290 nan 0.000 0.527 133 V N 1.046 120.944 119.914 -0.026 0.000 2.282 133 V HA -0.181 3.940 4.120 0.001 0.000 0.249 133 V C 2.725 178.753 176.094 -0.109 0.000 1.057 133 V CA 2.946 65.199 62.300 -0.078 0.000 1.032 133 V CB -0.302 31.453 31.823 -0.113 0.000 0.645 133 V HN 0.544 nan 8.190 nan 0.000 0.447 134 L N 0.007 121.182 121.223 -0.080 0.000 2.056 134 L HA -0.063 4.278 4.340 0.001 0.000 0.207 134 L C 2.842 179.666 176.870 -0.077 0.000 1.078 134 L CA 1.582 56.358 54.840 -0.107 0.000 0.749 134 L CB -1.061 40.956 42.059 -0.070 0.000 0.901 134 L HN 0.429 nan 8.230 nan 0.000 0.433 135 A N 0.475 123.289 122.820 -0.010 0.000 1.933 135 A HA -0.175 4.145 4.320 0.001 0.000 0.218 135 A C 2.226 179.794 177.584 -0.028 0.000 1.175 135 A CA 1.543 53.568 52.037 -0.020 0.000 0.628 135 A CB -0.619 18.389 19.000 0.015 0.000 0.814 135 A HN 0.351 nan 8.150 nan 0.000 0.444 136 I N -0.412 120.161 120.570 0.006 0.000 2.202 136 I HA -0.242 3.929 4.170 0.001 0.000 0.242 136 I C 2.983 179.069 176.117 -0.053 0.000 1.091 136 I CA 0.955 62.252 61.300 -0.004 0.000 1.368 136 I CB -0.353 37.654 38.000 0.012 0.000 1.058 136 I HN 0.346 nan 8.210 nan 0.000 0.410 137 A N 0.862 123.587 122.820 -0.159 0.000 1.908 137 A HA -0.236 4.084 4.320 0.001 0.000 0.218 137 A C 2.543 180.116 177.584 -0.017 0.000 1.181 137 A CA 2.062 53.940 52.037 -0.264 0.000 0.627 137 A CB -0.910 17.632 19.000 -0.763 0.000 0.818 137 A HN 0.447 nan 8.150 nan 0.000 0.445 138 A N -0.361 122.442 122.820 -0.029 0.000 1.908 138 A HA -0.183 4.137 4.320 0.001 0.000 0.218 138 A C 1.951 179.558 177.584 0.038 0.000 1.181 138 A CA 1.687 53.738 52.037 0.024 0.000 0.627 138 A CB -0.476 18.519 19.000 -0.008 0.000 0.818 138 A HN 0.540 nan 8.150 nan 0.000 0.445 139 E N 0.095 120.303 120.200 0.014 0.000 2.110 139 E HA -0.170 4.180 4.350 0.001 0.000 0.193 139 E C 1.812 178.440 176.600 0.047 0.000 0.988 139 E CA 0.998 57.409 56.400 0.018 0.000 0.804 139 E CB -0.265 29.432 29.700 -0.005 0.000 0.745 139 E HN 0.450 nan 8.360 nan 0.000 0.458 140 K N 0.592 121.039 120.400 0.078 0.000 2.209 140 K HA -0.045 4.275 4.320 0.001 0.000 0.204 140 K C 2.064 178.733 176.600 0.114 0.000 1.048 140 K CA 0.516 56.871 56.287 0.113 0.000 0.940 140 K CB -0.177 32.438 32.500 0.192 0.000 0.729 140 K HN 0.212 nan 8.250 nan 0.000 0.451 141 L N 0.002 121.306 121.223 0.134 0.000 2.612 141 L HA 0.074 4.415 4.340 0.001 0.000 0.230 141 L C 1.010 177.915 176.870 0.058 0.000 1.140 141 L CA 0.354 55.252 54.840 0.097 0.000 0.896 141 L CB -0.226 41.915 42.059 0.137 0.000 1.065 141 L HN 0.352 nan 8.230 nan 0.000 0.447 142 G N -0.344 108.486 108.800 0.049 0.000 2.157 142 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 142 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 142 G C 0.543 175.464 174.900 0.035 0.000 0.979 142 G CA -0.166 44.955 45.100 0.035 0.000 0.650 142 G HN 0.513 nan 8.290 nan 0.000 0.529 143 G N -0.517 108.307 108.800 0.041 0.000 2.537 143 G HA2 0.526 4.487 3.960 0.001 0.000 0.273 143 G HA3 0.526 4.487 3.960 0.001 0.000 0.273 143 G C -0.120 174.797 174.900 0.028 0.000 1.189 143 G CA 0.060 45.185 45.100 0.040 0.000 0.881 143 G HN 0.508 nan 8.290 nan 0.000 0.535 144 K N 0.371 120.793 120.400 0.037 0.000 2.389 144 K HA 0.579 4.900 4.320 0.001 0.000 0.261 144 K C -0.265 176.355 176.600 0.034 0.000 1.014 144 K CA -0.535 55.769 56.287 0.027 0.000 0.920 144 K CB 0.809 33.332 32.500 0.038 0.000 1.149 144 K HN 0.533 nan 8.250 nan 0.000 0.444 145 A N 4.086 126.887 122.820 -0.031 0.000 2.312 145 A HA 0.591 4.912 4.320 0.001 0.000 0.326 145 A C -1.455 176.039 177.584 -0.149 0.000 1.172 145 A CA -0.815 51.177 52.037 -0.076 0.000 0.821 145 A CB 0.961 19.890 19.000 -0.118 0.000 1.166 145 A HN 0.677 nan 8.150 nan 0.000 0.493 146 L N 2.162 123.298 121.223 -0.144 0.000 2.349 146 L HA 0.734 5.075 4.340 0.001 0.000 0.278 146 L C 0.192 176.925 176.870 -0.230 0.000 0.996 146 L CA 0.024 54.733 54.840 -0.219 0.000 0.825 146 L CB 1.621 43.630 42.059 -0.085 0.000 1.243 146 L HN 0.731 nan 8.230 nan 0.000 0.412 147 G N 4.729 113.393 108.800 -0.226 0.000 2.368 147 G HA2 0.584 4.545 3.960 0.001 0.000 0.320 147 G HA3 0.584 4.545 3.960 0.001 0.000 0.320 147 G C -1.059 173.911 174.900 0.117 0.000 1.158 147 G CA -0.229 44.901 45.100 0.050 0.000 0.912 147 G HN 0.900 nan 8.290 nan 0.000 0.456 148 V N -0.104 119.835 119.914 0.043 0.000 2.769 148 V HA 0.854 4.974 4.120 0.001 0.000 0.312 148 V C -1.276 174.837 176.094 0.031 0.000 1.061 148 V CA -1.133 61.186 62.300 0.032 0.000 0.931 148 V CB 2.366 34.187 31.823 -0.004 0.000 1.010 148 V HN 0.604 nan 8.190 nan 0.000 0.433 149 D N 2.254 122.669 120.400 0.025 0.000 2.927 149 D HA 0.370 5.010 4.640 0.001 0.000 0.219 149 D C 0.792 177.096 176.300 0.007 0.000 1.248 149 D CA -0.299 53.706 54.000 0.008 0.000 0.861 149 D CB 2.409 43.204 40.800 -0.008 0.000 1.677 149 D HN 0.780 nan 8.370 nan 0.000 0.511 150 I N -0.682 119.891 120.570 0.005 0.000 2.830 150 I HA 0.087 4.258 4.170 0.001 0.000 0.263 150 I C 0.503 176.621 176.117 0.002 0.000 1.230 150 I CA 0.543 61.848 61.300 0.007 0.000 1.480 150 I CB 0.086 38.092 38.000 0.010 0.000 1.095 150 I HN 0.023 nan 8.210 nan 0.000 0.455 151 D N 3.186 123.583 120.400 -0.005 0.000 2.396 151 D HA 0.209 4.849 4.640 0.001 0.000 0.225 151 D C -1.446 174.843 176.300 -0.018 0.000 1.121 151 D CA -2.791 51.202 54.000 -0.012 0.000 0.853 151 D CB 1.348 42.139 40.800 -0.015 0.000 1.043 151 D HN 0.078 nan 8.370 nan 0.000 0.500 152 P HA -0.120 nan 4.420 nan 0.000 0.223 152 P C 1.456 178.738 177.300 -0.030 0.000 1.151 152 P CA 0.494 63.584 63.100 -0.017 0.000 0.787 152 P CB 0.228 31.923 31.700 -0.009 0.000 0.788 153 M N -0.093 119.488 119.600 -0.031 0.000 2.374 153 M HA -0.059 4.422 4.480 0.001 0.000 0.264 153 M C 2.079 178.347 176.300 -0.054 0.000 1.067 153 M CA 1.151 56.429 55.300 -0.037 0.000 1.103 153 M CB -1.652 30.930 32.600 -0.031 0.000 1.402 153 M HN -0.041 nan 8.290 nan 0.000 0.444 154 V N -2.964 116.913 119.914 -0.062 0.000 2.951 154 V HA -0.064 4.057 4.120 0.001 0.000 0.255 154 V C 2.037 178.039 176.094 -0.153 0.000 1.088 154 V CA 0.774 63.019 62.300 -0.091 0.000 1.109 154 V CB -0.925 30.852 31.823 -0.077 0.000 0.724 154 V HN 0.343 nan 8.190 nan 0.000 0.471 155 L N 0.047 121.187 121.223 -0.138 0.000 2.056 155 L HA 0.030 4.371 4.340 0.001 0.000 0.207 155 L C 0.193 176.937 176.870 -0.209 0.000 1.078 155 L CA 1.517 56.238 54.840 -0.198 0.000 0.749 155 L CB -1.839 40.165 42.059 -0.091 0.000 0.901 155 L HN 0.344 nan 8.230 nan 0.000 0.433 156 P HA -0.170 nan 4.420 nan 0.000 0.220 156 P C 1.434 178.659 177.300 -0.125 0.000 1.148 156 P CA 1.187 64.228 63.100 -0.099 0.000 0.803 156 P CB 0.035 31.700 31.700 -0.060 0.000 0.782 157 Q N -0.638 119.075 119.800 -0.144 0.000 2.079 157 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 157 Q C 2.265 178.140 176.000 -0.209 0.000 0.974 157 Q CA 1.557 57.276 55.803 -0.139 0.000 0.840 157 Q CB -0.733 27.937 28.738 -0.114 0.000 0.898 157 Q HN 0.177 nan 8.270 nan 0.000 0.430 158 A N 1.400 123.997 122.820 -0.372 0.000 1.902 158 A HA -0.210 4.111 4.320 0.001 0.000 0.217 158 A C 1.966 179.226 177.584 -0.541 0.000 1.181 158 A CA 1.279 52.935 52.037 -0.635 0.000 0.623 158 A CB -0.322 17.920 19.000 -1.264 0.000 0.818 158 A HN 0.210 nan 8.150 nan 0.000 0.443 159 E N 0.026 119.979 120.200 -0.411 0.000 2.058 159 E HA -0.186 4.165 4.350 0.001 0.000 0.194 159 E C 2.386 178.981 176.600 -0.008 0.000 0.997 159 E CA 1.306 57.674 56.400 -0.054 0.000 0.801 159 E CB -0.630 29.071 29.700 0.000 0.000 0.746 159 E HN 0.579 nan 8.360 nan 0.000 0.450 160 A N 2.062 124.851 122.820 -0.052 0.000 1.908 160 A HA -0.215 4.105 4.320 0.001 0.000 0.218 160 A C 1.974 179.549 177.584 -0.015 0.000 1.181 160 A CA 1.619 53.642 52.037 -0.024 0.000 0.627 160 A CB -0.500 18.480 19.000 -0.034 0.000 0.818 160 A HN 0.151 nan 8.150 nan 0.000 0.445 161 N N 0.385 119.060 118.700 -0.041 0.000 2.120 161 N HA -0.108 4.633 4.740 0.001 0.000 0.188 161 N C 1.917 177.440 175.510 0.021 0.000 1.024 161 N CA 1.551 54.587 53.050 -0.024 0.000 0.852 161 N CB -0.599 37.856 38.487 -0.053 0.000 1.003 161 N HN 0.471 nan 8.380 nan 0.000 0.424 162 A N 1.606 124.471 122.820 0.075 0.000 1.908 162 A HA -0.150 4.171 4.320 0.001 0.000 0.218 162 A C 2.147 179.774 177.584 0.073 0.000 1.181 162 A CA 1.383 53.495 52.037 0.126 0.000 0.627 162 A CB -0.386 18.770 19.000 0.260 0.000 0.818 162 A HN 0.246 nan 8.150 nan 0.000 0.445 163 K N -0.658 119.778 120.400 0.060 0.000 2.097 163 K HA -0.117 4.203 4.320 0.001 0.000 0.206 163 K C 2.175 178.792 176.600 0.030 0.000 1.049 163 K CA 1.337 57.650 56.287 0.042 0.000 0.933 163 K CB -0.199 32.322 32.500 0.035 0.000 0.717 163 K HN 0.398 nan 8.250 nan 0.000 0.442 164 R N 0.550 121.063 120.500 0.022 0.000 2.193 164 R HA -0.045 4.296 4.340 0.001 0.000 0.229 164 R C 1.293 177.602 176.300 0.015 0.000 1.110 164 R CA 0.839 56.948 56.100 0.015 0.000 0.988 164 R CB -0.074 30.227 30.300 0.003 0.000 0.871 164 R HN 0.256 nan 8.270 nan 0.000 0.458 165 N N -0.702 118.010 118.700 0.020 0.000 2.205 165 N HA 0.034 4.774 4.740 0.001 0.000 0.201 165 N C 0.544 176.070 175.510 0.027 0.000 1.128 165 N CA 0.726 53.788 53.050 0.021 0.000 0.867 165 N CB 1.527 40.025 38.487 0.018 0.000 0.996 165 N HN 0.283 nan 8.380 nan 0.000 0.503 166 G N 1.531 110.348 108.800 0.028 0.000 2.198 166 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 166 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 166 G C 0.171 175.086 174.900 0.026 0.000 1.025 166 G CA 0.900 46.016 45.100 0.027 0.000 0.769 166 G HN 0.308 nan 8.290 nan 0.000 0.507 167 V N -4.327 115.605 119.914 0.030 0.000 3.046 167 V HA 0.937 5.057 4.120 0.001 0.000 0.316 167 V C 0.263 176.367 176.094 0.017 0.000 1.104 167 V CA -1.678 60.634 62.300 0.021 0.000 1.006 167 V CB 1.940 33.774 31.823 0.018 0.000 1.058 167 V HN 0.189 nan 8.190 nan 0.000 0.440 168 R N 1.588 122.082 120.500 -0.011 0.000 2.738 168 R HA 0.414 4.754 4.340 0.001 0.000 0.280 168 R C -2.682 173.555 176.300 -0.106 0.000 1.456 168 R CA -1.282 54.799 56.100 -0.031 0.000 1.612 168 R CB 0.676 30.968 30.300 -0.013 0.000 1.286 168 R HN 0.680 nan 8.270 nan 0.000 0.660 169 P HA 0.035 nan 4.420 nan 0.000 0.272 169 P C -0.660 176.322 177.300 -0.530 0.000 1.230 169 P CA -0.400 62.461 63.100 -0.398 0.000 0.788 169 P CB 0.929 32.261 31.700 -0.613 0.000 0.949 170 R N 1.200 121.398 120.500 -0.504 0.000 2.349 170 R HA 0.491 4.831 4.340 0.001 0.000 0.299 170 R C -1.013 174.918 176.300 -0.614 0.000 1.027 170 R CA -0.409 55.439 56.100 -0.421 0.000 0.958 170 R CB 0.223 30.352 30.300 -0.286 0.000 1.047 170 R HN 0.347 nan 8.270 nan 0.000 0.468 171 F N 4.581 124.468 119.950 -0.105 0.000 2.520 171 F HA 0.495 5.023 4.527 0.001 0.000 0.322 171 F C -0.299 175.434 175.800 -0.113 0.000 1.103 171 F CA -0.858 57.081 58.000 -0.101 0.000 0.926 171 F CB 1.788 40.749 39.000 -0.065 0.000 1.154 171 F HN 0.169 nan 8.300 nan 0.000 0.453 172 L N 2.069 123.342 121.223 0.085 0.000 2.422 172 L HA 0.386 4.727 4.340 0.001 0.000 0.264 172 L C -0.618 176.274 176.870 0.036 0.000 0.984 172 L CA -0.843 54.003 54.840 0.010 0.000 0.819 172 L CB 2.535 44.537 42.059 -0.095 0.000 1.330 172 L HN 0.583 nan 8.230 nan 0.000 0.410 173 E N 1.392 121.612 120.200 0.034 0.000 2.289 173 E HA 0.556 4.907 4.350 0.001 0.000 0.278 173 E C -0.101 176.521 176.600 0.036 0.000 1.032 173 E CA 0.279 56.696 56.400 0.029 0.000 0.854 173 E CB 1.131 30.846 29.700 0.025 0.000 1.046 173 E HN 0.760 nan 8.360 nan 0.000 0.409 174 G N 2.110 110.929 108.800 0.031 0.000 2.340 174 G HA2 0.011 3.972 3.960 0.001 0.000 0.282 174 G HA3 0.011 3.972 3.960 0.001 0.000 0.282 174 G C -0.914 174.006 174.900 0.034 0.000 1.312 174 G CA -0.152 44.970 45.100 0.038 0.000 0.942 174 G HN 0.563 nan 8.290 nan 0.000 0.495 175 S N -2.008 113.716 115.700 0.040 0.000 3.012 175 S HA 0.617 5.087 4.470 0.001 0.000 0.254 175 S C 1.538 176.173 174.600 0.058 0.000 1.030 175 S CA 0.354 58.575 58.200 0.036 0.000 1.053 175 S CB 0.885 64.098 63.200 0.022 0.000 1.286 175 S HN 1.391 nan 8.310 nan 0.000 0.633 176 L N 2.261 123.523 121.223 0.064 0.000 2.079 176 L HA 0.006 4.346 4.340 0.001 0.000 0.210 176 L C 2.285 179.225 176.870 0.117 0.000 1.081 176 L CA 2.299 57.199 54.840 0.099 0.000 0.752 176 L CB -0.964 41.161 42.059 0.109 0.000 0.896 176 L HN 0.833 nan 8.230 nan 0.000 0.433 177 E N -0.964 119.289 120.200 0.089 0.000 2.077 177 E HA -0.239 4.112 4.350 0.001 0.000 0.193 177 E C 2.092 178.766 176.600 0.123 0.000 0.989 177 E CA 1.136 57.591 56.400 0.092 0.000 0.800 177 E CB -0.149 29.588 29.700 0.062 0.000 0.746 177 E HN 0.596 nan 8.360 nan 0.000 0.452 178 A N 0.736 123.631 122.820 0.125 0.000 2.015 178 A HA -0.042 4.279 4.320 0.001 0.000 0.219 178 A C 2.250 179.996 177.584 0.270 0.000 1.163 178 A CA 1.550 53.687 52.037 0.166 0.000 0.646 178 A CB -0.443 18.631 19.000 0.124 0.000 0.806 178 A HN 0.386 nan 8.150 nan 0.000 0.448 179 A N -0.921 122.049 122.820 0.250 0.000 2.016 179 A HA 0.197 4.518 4.320 0.001 0.000 0.217 179 A C 1.843 179.728 177.584 0.501 0.000 1.162 179 A CA 1.029 53.288 52.037 0.370 0.000 0.662 179 A CB -0.369 18.756 19.000 0.209 0.000 0.812 179 A HN 0.346 nan 8.150 nan 0.000 0.450 180 L N 0.126 121.546 121.223 0.328 0.000 2.043 180 L HA -0.111 4.229 4.340 0.001 0.000 0.212 180 L C -0.586 176.367 176.870 0.139 0.000 1.075 180 L CA 2.153 57.143 54.840 0.250 0.000 0.752 180 L CB -1.727 40.425 42.059 0.156 0.000 0.891 180 L HN 0.213 nan 8.230 nan 0.000 0.432 181 P HA -0.139 nan 4.420 nan 0.000 0.225 181 P C 1.253 178.361 177.300 -0.319 0.000 1.148 181 P CA 1.224 64.231 63.100 -0.155 0.000 0.779 181 P CB -0.071 31.470 31.700 -0.266 0.000 0.780 182 F N -1.509 118.445 119.950 0.007 0.000 2.776 182 F HA 0.292 4.819 4.527 0.001 0.000 0.300 182 F C 1.794 177.352 175.800 -0.403 0.000 1.116 182 F CA 0.045 58.013 58.000 -0.053 0.000 1.375 182 F CB -0.264 38.815 39.000 0.130 0.000 1.109 182 F HN -0.130 nan 8.300 nan 0.000 0.585 183 G N -0.259 108.301 108.800 -0.400 0.000 3.107 183 G HA2 0.500 4.461 3.960 0.001 0.000 0.232 183 G HA3 0.500 4.461 3.960 0.001 0.000 0.232 183 G C -2.430 172.250 174.900 -0.367 0.000 1.339 183 G CA -1.122 43.433 45.100 -0.908 0.000 1.033 183 G HN -0.215 nan 8.290 nan 0.000 0.567 184 P HA 0.383 nan 4.420 nan 0.000 0.272 184 P C -1.262 175.800 177.300 -0.395 0.000 1.240 184 P CA -0.118 62.852 63.100 -0.216 0.000 0.791 184 P CB 0.802 32.481 31.700 -0.036 0.000 0.978 185 F N -0.644 119.339 119.950 0.056 0.000 2.497 185 F HA 0.251 4.779 4.527 0.001 0.000 0.331 185 F C 1.711 177.536 175.800 0.042 0.000 1.060 185 F CA -0.339 57.689 58.000 0.047 0.000 0.989 185 F CB 0.777 39.803 39.000 0.043 0.000 1.245 185 F HN 0.212 nan 8.300 nan 0.000 0.486 186 D N 0.340 120.877 120.400 0.228 0.000 2.249 186 D HA 0.062 4.703 4.640 0.001 0.000 0.205 186 D C -0.188 176.194 176.300 0.137 0.000 0.962 186 D CA 1.190 55.276 54.000 0.145 0.000 0.860 186 D CB 0.629 41.492 40.800 0.106 0.000 0.955 186 D HN 0.052 nan 8.370 nan 0.000 0.505 187 L N 0.848 122.160 121.223 0.148 0.000 2.482 187 L HA 0.397 4.738 4.340 0.001 0.000 0.263 187 L C -1.837 175.036 176.870 0.005 0.000 0.957 187 L CA -1.061 53.821 54.840 0.070 0.000 0.836 187 L CB 2.169 44.264 42.059 0.059 0.000 1.324 187 L HN -0.199 nan 8.230 nan 0.000 0.406 188 L N 5.417 126.600 121.223 -0.067 0.000 2.341 188 L HA 0.856 5.197 4.340 0.001 0.000 0.278 188 L C -1.591 175.167 176.870 -0.187 0.000 1.005 188 L CA -0.407 54.326 54.840 -0.179 0.000 0.818 188 L CB 1.876 43.789 42.059 -0.243 0.000 1.259 188 L HN 0.469 nan 8.230 nan 0.000 0.418 189 V N 5.107 124.917 119.914 -0.173 0.000 2.540 189 V HA 0.955 5.076 4.120 0.001 0.000 0.302 189 V C -0.751 175.274 176.094 -0.116 0.000 1.035 189 V CA 0.237 62.459 62.300 -0.129 0.000 0.873 189 V CB 1.593 33.370 31.823 -0.076 0.000 0.992 189 V HN 1.146 nan 8.190 nan 0.000 0.428 190 A N 5.007 127.782 122.820 -0.075 0.000 2.476 190 A HA 0.590 4.911 4.320 0.001 0.000 0.280 190 A C -0.898 176.758 177.584 0.120 0.000 1.081 190 A CA -0.560 51.486 52.037 0.016 0.000 0.753 190 A CB 0.997 20.027 19.000 0.049 0.000 1.248 190 A HN 0.772 nan 8.150 nan 0.000 0.424 191 N N 3.119 121.851 118.700 0.055 0.000 2.645 191 N HA 0.611 5.351 4.740 0.001 0.000 0.233 191 N C -0.932 174.569 175.510 -0.016 0.000 1.058 191 N CA 0.137 53.220 53.050 0.054 0.000 0.942 191 N CB -0.279 38.221 38.487 0.022 0.000 1.210 191 N HN 0.629 nan 8.380 nan 0.000 0.512 192 L N 1.774 122.978 121.223 -0.032 0.000 2.397 192 L HA 0.499 4.840 4.340 0.001 0.000 0.251 192 L C -0.455 176.294 176.870 -0.201 0.000 1.064 192 L CA -1.442 53.250 54.840 -0.247 0.000 0.859 192 L CB 1.152 42.853 42.059 -0.596 0.000 1.468 192 L HN 0.315 nan 8.230 nan 0.000 0.411 193 Y N -0.771 119.415 120.300 -0.191 0.000 2.299 193 Y HA 0.539 5.089 4.550 0.001 0.000 0.335 193 Y C 1.225 177.098 175.900 -0.045 0.000 1.287 193 Y CA -0.290 57.776 58.100 -0.057 0.000 1.424 193 Y CB 0.410 38.850 38.460 -0.033 0.000 1.326 193 Y HN 0.604 nan 8.280 nan 0.000 0.567 194 A N 1.085 124.028 122.820 0.206 0.000 1.908 194 A HA -0.199 4.121 4.320 0.001 0.000 0.218 194 A C 1.753 179.387 177.584 0.083 0.000 1.181 194 A CA 2.009 54.157 52.037 0.185 0.000 0.627 194 A CB -0.803 18.300 19.000 0.172 0.000 0.818 194 A HN 0.898 nan 8.150 nan 0.000 0.445 195 E N -0.797 119.460 120.200 0.095 0.000 2.152 195 E HA -0.058 4.292 4.350 0.001 0.000 0.192 195 E C 1.808 178.348 176.600 -0.100 0.000 0.983 195 E CA 0.702 57.136 56.400 0.057 0.000 0.818 195 E CB -0.253 29.546 29.700 0.165 0.000 0.758 195 E HN 0.500 nan 8.360 nan 0.000 0.467 196 L N 0.429 121.405 121.223 -0.411 0.000 2.044 196 L HA -0.114 4.227 4.340 0.001 0.000 0.205 196 L C 1.870 178.534 176.870 -0.344 0.000 1.075 196 L CA 1.859 56.379 54.840 -0.533 0.000 0.747 196 L CB -0.609 40.798 42.059 -1.086 0.000 0.903 196 L HN 0.202 nan 8.230 nan 0.000 0.435 197 H N -0.072 118.868 119.070 -0.216 0.000 2.357 197 H HA -0.150 4.407 4.556 0.001 0.000 0.296 197 H C 2.128 177.348 175.328 -0.180 0.000 1.108 197 H CA 1.627 57.619 56.048 -0.093 0.000 1.273 197 H CB -0.654 29.124 29.762 0.027 0.000 1.367 197 H HN 0.505 nan 8.280 nan 0.000 0.498 198 A N 1.008 123.827 122.820 -0.003 0.000 1.902 198 A HA -0.058 4.262 4.320 0.001 0.000 0.217 198 A C 2.720 180.243 177.584 -0.101 0.000 1.181 198 A CA 1.779 53.790 52.037 -0.042 0.000 0.623 198 A CB -0.772 18.223 19.000 -0.010 0.000 0.818 198 A HN 0.450 nan 8.150 nan 0.000 0.443 199 A N -0.581 122.164 122.820 -0.124 0.000 1.930 199 A HA 0.064 4.385 4.320 0.001 0.000 0.217 199 A C 2.042 179.501 177.584 -0.209 0.000 1.175 199 A CA 1.362 53.319 52.037 -0.133 0.000 0.627 199 A CB -0.427 18.506 19.000 -0.113 0.000 0.815 199 A HN 0.460 nan 8.150 nan 0.000 0.443 200 L N -1.154 119.853 121.223 -0.360 0.000 2.446 200 L HA 0.032 4.373 4.340 0.001 0.000 0.219 200 L C 2.882 179.287 176.870 -0.776 0.000 1.116 200 L CA 0.457 54.934 54.840 -0.605 0.000 0.844 200 L CB -0.440 41.105 42.059 -0.856 0.000 0.970 200 L HN 0.422 nan 8.230 nan 0.000 0.457 201 A N 1.573 124.068 122.820 -0.542 0.000 1.915 201 A HA -0.203 4.117 4.320 0.001 0.000 0.220 201 A C -0.128 177.468 177.584 0.019 0.000 1.198 201 A CA 2.115 54.016 52.037 -0.226 0.000 0.647 201 A CB -1.851 17.101 19.000 -0.081 0.000 0.825 201 A HN 0.276 nan 8.150 nan 0.000 0.456 202 P HA -0.135 nan 4.420 nan 0.000 0.217 202 P C 1.349 178.681 177.300 0.054 0.000 1.150 202 P CA 1.058 64.178 63.100 0.033 0.000 0.832 202 P CB -0.060 31.634 31.700 -0.010 0.000 0.787 203 R N -1.467 119.027 120.500 -0.010 0.000 2.119 203 R HA -0.007 4.333 4.340 0.001 0.000 0.222 203 R C 2.409 178.829 176.300 0.200 0.000 1.088 203 R CA 1.128 57.256 56.100 0.046 0.000 0.984 203 R CB -1.479 28.812 30.300 -0.014 0.000 0.884 203 R HN 0.436 nan 8.270 nan 0.000 0.447 204 Y N 0.678 121.064 120.300 0.142 0.000 2.224 204 Y HA -0.190 4.360 4.550 0.001 0.000 0.289 204 Y C 2.749 178.868 175.900 0.365 0.000 1.146 204 Y CA 0.728 58.950 58.100 0.202 0.000 1.182 204 Y CB -0.114 38.409 38.460 0.105 0.000 0.983 204 Y HN 0.065 nan 8.280 nan 0.000 0.524 205 R N 0.768 121.577 120.500 0.514 0.000 2.081 205 R HA -0.175 4.166 4.340 0.001 0.000 0.235 205 R C 1.866 178.240 176.300 0.123 0.000 1.131 205 R CA 1.654 57.857 56.100 0.172 0.000 0.960 205 R CB -0.036 30.232 30.300 -0.053 0.000 0.856 205 R HN 0.222 nan 8.270 nan 0.000 0.436 206 E N 0.181 120.464 120.200 0.138 0.000 2.204 206 E HA -0.121 4.229 4.350 0.001 0.000 0.194 206 E C 1.643 178.330 176.600 0.145 0.000 0.989 206 E CA 1.173 57.636 56.400 0.105 0.000 0.824 206 E CB -0.110 29.642 29.700 0.086 0.000 0.756 206 E HN 0.469 nan 8.360 nan 0.000 0.477 207 A N 0.371 123.326 122.820 0.226 0.000 2.167 207 A HA 0.088 4.409 4.320 0.001 0.000 0.214 207 A C 1.090 178.860 177.584 0.309 0.000 1.151 207 A CA 0.289 52.504 52.037 0.297 0.000 0.735 207 A CB 0.016 19.219 19.000 0.338 0.000 0.802 207 A HN 0.082 nan 8.150 nan 0.000 0.467 208 L N 0.492 121.852 121.223 0.229 0.000 2.346 208 L HA 0.446 4.787 4.340 0.001 0.000 0.274 208 L C -0.027 176.907 176.870 0.107 0.000 1.007 208 L CA -1.254 53.704 54.840 0.196 0.000 0.818 208 L CB 2.112 44.308 42.059 0.228 0.000 1.284 208 L HN 0.145 nan 8.230 nan 0.000 0.424 209 V N 0.691 120.656 119.914 0.085 0.000 2.811 209 V HA 0.334 4.454 4.120 0.001 0.000 0.302 209 V C -2.308 173.806 176.094 0.034 0.000 1.063 209 V CA -1.766 60.558 62.300 0.041 0.000 1.088 209 V CB -0.051 31.789 31.823 0.028 0.000 0.982 209 V HN 0.547 nan 8.190 nan 0.000 0.485 210 P HA 0.271 nan 4.420 nan 0.000 0.264 210 P C 0.997 178.310 177.300 0.021 0.000 1.183 210 P CA 1.815 64.915 63.100 0.001 0.000 0.763 210 P CB 0.629 32.323 31.700 -0.009 0.000 0.807 211 G N 1.690 110.507 108.800 0.030 0.000 2.199 211 G HA2 -0.175 3.785 3.960 0.001 0.000 0.254 211 G HA3 -0.175 3.785 3.960 0.001 0.000 0.254 211 G C 0.676 175.615 174.900 0.063 0.000 0.982 211 G CA -0.134 44.993 45.100 0.044 0.000 0.632 211 G HN 0.887 nan 8.290 nan 0.000 0.529 212 G N -0.483 108.362 108.800 0.075 0.000 2.684 212 G HA2 0.516 4.476 3.960 0.001 0.000 0.255 212 G HA3 0.516 4.476 3.960 0.001 0.000 0.255 212 G C -0.016 174.947 174.900 0.104 0.000 1.219 212 G CA -0.241 44.918 45.100 0.098 0.000 0.901 212 G HN 0.419 nan 8.290 nan 0.000 0.548 213 R N -0.804 119.742 120.500 0.077 0.000 2.628 213 R HA 0.641 4.982 4.340 0.001 0.000 0.288 213 R C -0.637 175.655 176.300 -0.013 0.000 0.980 213 R CA -0.861 55.242 56.100 0.005 0.000 0.891 213 R CB 1.704 31.935 30.300 -0.115 0.000 1.188 213 R HN 0.656 nan 8.270 nan 0.000 0.450 214 A N 3.703 126.493 122.820 -0.051 0.000 2.303 214 A HA 0.696 5.016 4.320 0.001 0.000 0.320 214 A C -0.581 176.891 177.584 -0.187 0.000 1.192 214 A CA -0.683 51.242 52.037 -0.187 0.000 0.821 214 A CB 0.714 19.483 19.000 -0.384 0.000 1.188 214 A HN 0.569 nan 8.150 nan 0.000 0.492 215 L N 3.980 125.083 121.223 -0.200 0.000 2.353 215 L HA 0.412 4.753 4.340 0.001 0.000 0.270 215 L C -1.030 175.742 176.870 -0.162 0.000 1.003 215 L CA -0.130 54.618 54.840 -0.153 0.000 0.862 215 L CB 0.958 42.960 42.059 -0.095 0.000 1.221 215 L HN 0.568 nan 8.230 nan 0.000 0.430 216 L N 2.792 123.909 121.223 -0.177 0.000 2.287 216 L HA 0.669 5.009 4.340 0.001 0.000 0.287 216 L C 0.166 176.966 176.870 -0.117 0.000 1.022 216 L CA -0.034 54.633 54.840 -0.288 0.000 0.814 216 L CB 1.865 43.558 42.059 -0.610 0.000 1.217 216 L HN 0.517 nan 8.230 nan 0.000 0.420 217 T N 0.666 115.248 114.554 0.046 0.000 2.626 217 T HA 0.670 5.020 4.350 0.001 0.000 0.279 217 T C 0.617 175.483 174.700 0.276 0.000 0.983 217 T CA 0.378 62.565 62.100 0.145 0.000 1.059 217 T CB 1.649 70.577 68.868 0.100 0.000 1.396 217 T HN 0.854 nan 8.240 nan 0.000 0.519 218 G N 0.604 109.551 108.800 0.245 0.000 2.157 218 G HA2 -0.152 3.809 3.960 0.001 0.000 0.248 218 G HA3 -0.152 3.809 3.960 0.001 0.000 0.248 218 G C 0.034 175.220 174.900 0.477 0.000 0.979 218 G CA 0.263 45.514 45.100 0.251 0.000 0.650 218 G HN 0.766 nan 8.290 nan 0.000 0.529 219 I N 1.596 122.449 120.570 0.472 0.000 2.312 219 I HA 0.380 4.551 4.170 0.001 0.000 0.290 219 I C 1.003 177.306 176.117 0.309 0.000 1.008 219 I CA -0.917 60.597 61.300 0.357 0.000 1.226 219 I CB 1.137 39.284 38.000 0.245 0.000 1.371 219 I HN -0.032 nan 8.210 nan 0.000 0.468 220 L N 6.611 127.907 121.223 0.122 0.000 2.485 220 L HA 0.054 4.394 4.340 0.001 0.000 0.275 220 L C 1.727 178.559 176.870 -0.063 0.000 1.207 220 L CA 0.154 54.895 54.840 -0.165 0.000 0.855 220 L CB 0.267 42.190 42.059 -0.227 0.000 1.114 220 L HN 0.642 nan 8.230 nan 0.000 0.485 221 K N 1.583 121.917 120.400 -0.109 0.000 2.089 221 K HA -0.246 4.075 4.320 0.001 0.000 0.210 221 K C 1.512 178.096 176.600 -0.028 0.000 1.048 221 K CA 2.201 58.460 56.287 -0.047 0.000 0.926 221 K CB 0.007 32.465 32.500 -0.070 0.000 0.714 221 K HN 0.883 nan 8.250 nan 0.000 0.448 222 D N -0.572 119.799 120.400 -0.048 0.000 2.347 222 D HA -0.141 4.500 4.640 0.001 0.000 0.215 222 D C 1.070 177.368 176.300 -0.003 0.000 0.976 222 D CA 0.797 54.781 54.000 -0.026 0.000 0.884 222 D CB -0.069 40.709 40.800 -0.037 0.000 0.915 222 D HN 0.255 nan 8.370 nan 0.000 0.526 223 R N -0.049 120.456 120.500 0.009 0.000 2.362 223 R HA 0.382 4.723 4.340 0.001 0.000 0.227 223 R C 1.956 178.291 176.300 0.059 0.000 0.905 223 R CA 0.430 56.553 56.100 0.039 0.000 1.067 223 R CB 0.314 30.648 30.300 0.057 0.000 1.078 223 R HN 0.139 nan 8.270 nan 0.000 0.516 224 A N 2.709 125.561 122.820 0.053 0.000 1.908 224 A HA -0.078 4.243 4.320 0.001 0.000 0.218 224 A C -0.516 177.106 177.584 0.063 0.000 1.181 224 A CA 1.117 53.193 52.037 0.065 0.000 0.627 224 A CB -1.100 17.933 19.000 0.055 0.000 0.818 224 A HN 0.111 nan 8.150 nan 0.000 0.445 225 P HA -0.175 nan 4.420 nan 0.000 0.216 225 P C 1.676 179.003 177.300 0.045 0.000 1.150 225 P CA 0.720 63.847 63.100 0.045 0.000 0.843 225 P CB -0.108 31.612 31.700 0.032 0.000 0.787 226 L N -0.638 120.612 121.223 0.044 0.000 2.046 226 L HA -0.129 4.211 4.340 0.001 0.000 0.208 226 L C 1.992 178.884 176.870 0.037 0.000 1.077 226 L CA 1.976 56.839 54.840 0.039 0.000 0.747 226 L CB -0.687 41.400 42.059 0.046 0.000 0.896 226 L HN -0.073 nan 8.230 nan 0.000 0.432 227 V N -0.231 119.714 119.914 0.052 0.000 2.407 227 V HA -0.200 3.921 4.120 0.001 0.000 0.245 227 V C 2.593 178.693 176.094 0.009 0.000 1.041 227 V CA 1.278 63.598 62.300 0.032 0.000 1.040 227 V CB -0.573 31.285 31.823 0.057 0.000 0.671 227 V HN 0.444 nan 8.190 nan 0.000 0.455 228 R N 0.299 120.846 120.500 0.079 0.000 2.091 228 R HA -0.248 4.093 4.340 0.001 0.000 0.238 228 R C 2.331 178.659 176.300 0.048 0.000 1.136 228 R CA 1.978 58.148 56.100 0.117 0.000 0.959 228 R CB -0.336 30.042 30.300 0.130 0.000 0.856 228 R HN 0.588 nan 8.270 nan 0.000 0.437 229 E N 0.970 121.189 120.200 0.033 0.000 2.031 229 E HA -0.175 4.176 4.350 0.001 0.000 0.193 229 E C 1.955 178.556 176.600 0.002 0.000 0.994 229 E CA 1.552 57.965 56.400 0.022 0.000 0.800 229 E CB -0.157 29.556 29.700 0.021 0.000 0.752 229 E HN 0.328 nan 8.360 nan 0.000 0.447 230 A N 0.570 123.379 122.820 -0.017 0.000 1.883 230 A HA -0.203 4.118 4.320 0.001 0.000 0.217 230 A C 2.220 179.775 177.584 -0.048 0.000 1.186 230 A CA 2.078 54.094 52.037 -0.034 0.000 0.624 230 A CB -0.507 18.465 19.000 -0.047 0.000 0.822 230 A HN 0.333 nan 8.150 nan 0.000 0.444 231 M N -0.719 118.794 119.600 -0.145 0.000 2.254 231 M HA 0.006 4.487 4.480 0.001 0.000 0.265 231 M C 2.501 178.808 176.300 0.011 0.000 1.066 231 M CA 1.298 56.463 55.300 -0.226 0.000 1.123 231 M CB -1.478 30.527 32.600 -0.992 0.000 1.388 231 M HN 0.488 nan 8.290 nan 0.000 0.425 232 A N 0.704 123.532 122.820 0.013 0.000 1.883 232 A HA -0.050 4.271 4.320 0.001 0.000 0.217 232 A C 2.415 180.032 177.584 0.055 0.000 1.186 232 A CA 2.061 54.139 52.037 0.068 0.000 0.624 232 A CB -1.514 17.525 19.000 0.064 0.000 0.822 232 A HN 0.501 nan 8.150 nan 0.000 0.444 233 G N -0.977 107.845 108.800 0.036 0.000 2.448 233 G HA2 0.085 4.045 3.960 0.001 0.000 0.219 233 G HA3 0.085 4.045 3.960 0.001 0.000 0.219 233 G C 1.303 176.221 174.900 0.029 0.000 1.127 233 G CA 1.160 46.276 45.100 0.026 0.000 0.766 233 G HN 0.929 nan 8.290 nan 0.000 0.552 234 A N -0.586 122.273 122.820 0.064 0.000 2.345 234 A HA 0.519 4.839 4.320 0.001 0.000 0.225 234 A C 1.837 179.413 177.584 -0.013 0.000 1.243 234 A CA 1.067 53.148 52.037 0.073 0.000 0.875 234 A CB -0.296 18.823 19.000 0.197 0.000 0.929 234 A HN 1.508 nan 8.150 nan 0.000 0.502 235 G N -1.458 107.341 108.800 -0.002 0.000 2.141 235 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 235 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 235 G C -0.024 174.803 174.900 -0.122 0.000 0.982 235 G CA 0.098 45.150 45.100 -0.081 0.000 0.662 235 G HN 0.320 nan 8.290 nan 0.000 0.527 236 F N 0.412 120.359 119.950 -0.005 0.000 2.410 236 F HA 0.561 5.089 4.527 0.001 0.000 0.334 236 F C 1.192 177.057 175.800 0.107 0.000 1.134 236 F CA -0.251 57.772 58.000 0.038 0.000 1.227 236 F CB 0.742 39.720 39.000 -0.037 0.000 1.194 236 F HN 0.101 nan 8.300 nan 0.000 0.571 237 R N 4.233 124.935 120.500 0.337 0.000 2.312 237 R HA 0.380 4.721 4.340 0.001 0.000 0.311 237 R C -2.713 173.763 176.300 0.294 0.000 1.004 237 R CA -1.950 54.298 56.100 0.245 0.000 0.902 237 R CB 0.981 31.366 30.300 0.142 0.000 1.073 237 R HN 0.232 nan 8.270 nan 0.000 0.457 238 P HA 0.076 nan 4.420 nan 0.000 0.276 238 P C -0.573 176.689 177.300 -0.064 0.000 1.235 238 P CA 0.062 63.175 63.100 0.022 0.000 0.772 238 P CB 1.052 32.776 31.700 0.040 0.000 0.871 239 L N 1.648 122.754 121.223 -0.195 0.000 2.793 239 L HA 0.380 4.720 4.340 0.001 0.000 0.188 239 L C 1.407 178.197 176.870 -0.134 0.000 1.949 239 L CA -0.913 53.858 54.840 -0.115 0.000 2.556 239 L CB -0.344 41.661 42.059 -0.090 0.000 2.898 239 L HN 0.351 nan 8.230 nan 0.000 0.621 240 E N 0.951 121.107 120.200 -0.075 0.000 2.392 240 E HA 0.156 4.507 4.350 0.001 0.000 0.256 240 E C -1.155 175.381 176.600 -0.107 0.000 1.145 240 E CA -0.145 56.221 56.400 -0.056 0.000 0.929 240 E CB 0.945 30.648 29.700 0.004 0.000 0.998 240 E HN 0.407 nan 8.360 nan 0.000 0.442 241 E N -0.365 119.793 120.200 -0.070 0.000 2.227 241 E HA 0.652 5.002 4.350 0.001 0.000 0.268 241 E C -1.113 175.477 176.600 -0.017 0.000 0.907 241 E CA -1.186 55.179 56.400 -0.058 0.000 0.786 241 E CB 2.067 31.739 29.700 -0.047 0.000 1.191 241 E HN 0.657 nan 8.360 nan 0.000 0.411 242 A N 1.169 123.989 122.820 -0.000 0.000 2.454 242 A HA 0.865 5.185 4.320 0.001 0.000 0.302 242 A C -1.407 176.201 177.584 0.040 0.000 1.079 242 A CA -0.483 51.566 52.037 0.020 0.000 0.731 242 A CB 1.834 20.849 19.000 0.025 0.000 1.299 242 A HN 0.596 nan 8.150 nan 0.000 0.413 243 A N 0.576 123.423 122.820 0.045 0.000 2.498 243 A HA 0.842 5.162 4.320 0.001 0.000 0.298 243 A C -0.857 176.770 177.584 0.072 0.000 1.075 243 A CA -0.390 51.687 52.037 0.067 0.000 0.714 243 A CB 1.522 20.551 19.000 0.049 0.000 1.299 243 A HN 0.885 nan 8.150 nan 0.000 0.407 244 E N 0.960 121.226 120.200 0.109 0.000 2.287 244 E HA 0.483 4.834 4.350 0.001 0.000 0.274 244 E C 0.595 177.285 176.600 0.150 0.000 0.896 244 E CA 0.215 56.675 56.400 0.100 0.000 0.788 244 E CB 1.423 31.169 29.700 0.076 0.000 1.244 244 E HN 1.995 nan 8.360 nan 0.000 0.408 245 G N 4.456 113.314 108.800 0.096 0.000 2.634 245 G HA2 -0.430 3.531 3.960 0.001 0.000 0.309 245 G HA3 -0.430 3.531 3.960 0.001 0.000 0.309 245 G C 0.679 175.588 174.900 0.016 0.000 1.265 245 G CA 0.770 45.917 45.100 0.080 0.000 0.998 245 G HN 0.767 nan 8.290 nan 0.000 0.551 246 E N -0.224 119.913 120.200 -0.105 0.000 2.502 246 E HA 0.168 4.518 4.350 0.001 0.000 0.194 246 E C 0.198 176.555 176.600 -0.405 0.000 1.062 246 E CA -0.085 56.124 56.400 -0.319 0.000 0.867 246 E CB 0.072 29.483 29.700 -0.482 0.000 0.888 246 E HN 0.518 nan 8.360 nan 0.000 0.510 247 W N 1.334 122.651 121.300 0.028 0.000 2.512 247 W HA 0.442 5.103 4.660 0.001 0.000 0.335 247 W C -0.184 176.357 176.519 0.037 0.000 1.088 247 W CA -0.979 56.395 57.345 0.048 0.000 1.236 247 W CB 1.545 31.039 29.460 0.057 0.000 1.307 247 W HN -0.142 nan 8.180 nan 0.000 0.567 248 V N 1.291 121.374 119.914 0.281 0.000 2.914 248 V HA 0.769 4.890 4.120 0.001 0.000 0.314 248 V C -1.461 174.722 176.094 0.149 0.000 1.084 248 V CA -1.491 60.906 62.300 0.161 0.000 0.963 248 V CB 1.680 33.559 31.823 0.093 0.000 1.025 248 V HN 0.609 nan 8.190 nan 0.000 0.432 249 L N 3.600 124.873 121.223 0.083 0.000 2.362 249 L HA 0.717 5.058 4.340 0.001 0.000 0.275 249 L C -1.344 175.516 176.870 -0.017 0.000 0.998 249 L CA -0.633 54.231 54.840 0.040 0.000 0.820 249 L CB 1.561 43.641 42.059 0.035 0.000 1.270 249 L HN 0.771 nan 8.230 nan 0.000 0.415 250 L N 5.575 126.765 121.223 -0.055 0.000 2.325 250 L HA 0.735 5.076 4.340 0.001 0.000 0.281 250 L C -0.131 176.560 176.870 -0.299 0.000 1.004 250 L CA -0.565 54.178 54.840 -0.162 0.000 0.823 250 L CB 1.681 43.731 42.059 -0.015 0.000 1.236 250 L HN 0.722 nan 8.230 nan 0.000 0.415 251 A N 3.561 126.105 122.820 -0.460 0.000 2.312 251 A HA 0.814 5.134 4.320 0.001 0.000 0.326 251 A C -1.449 175.710 177.584 -0.708 0.000 1.172 251 A CA -0.253 51.527 52.037 -0.428 0.000 0.821 251 A CB 0.647 19.476 19.000 -0.285 0.000 1.166 251 A HN 0.599 nan 8.150 nan 0.000 0.493 252 Y N 0.063 120.255 120.300 -0.181 0.000 2.524 252 Y HA 0.570 5.121 4.550 0.001 0.000 0.347 252 Y C 0.748 176.662 175.900 0.023 0.000 1.005 252 Y CA -0.464 57.592 58.100 -0.073 0.000 1.025 252 Y CB 2.517 40.874 38.460 -0.172 0.000 1.275 252 Y HN 0.846 nan 8.280 nan 0.000 0.460 253 G N 1.879 110.854 108.800 0.291 0.000 2.356 253 G HA2 0.572 4.533 3.960 0.001 0.000 0.322 253 G HA3 0.572 4.533 3.960 0.001 0.000 0.322 253 G C -0.861 174.230 174.900 0.317 0.000 1.125 253 G CA -0.553 44.684 45.100 0.229 0.000 0.885 253 G HN 0.531 nan 8.290 nan 0.000 0.467 254 R N 0.000 120.628 120.500 0.214 0.000 2.786 254 R HA 0.000 4.341 4.340 0.001 0.000 0.208 254 R CA 0.000 56.109 56.100 0.015 0.000 0.921 254 R CB 0.000 30.351 30.300 0.084 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535