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 2o56_1_F DATA FIRST_RESID 1 DATA SEQUENCE LMKITSVDII DVANDFXXXX XKWRPVVVKI NTDEGISGFG EVGLAYGVGA DATA SEQUENCE SAGIGMAKDL SAIIIGMDPM NNEAIWEKML KKTFWGQGGG GIFSAAMSGI DATA SEQUENCE DIALWDIKGK AWGVPLYKML GGKSREKIRT YASQLQFGWG DGSDKDMLTE DATA SEQUENCE PEQYAQAALT AVSEGYDAIK VDTVAMDRHG NWNQQNLNGP LTDKILRLGY DATA SEQUENCE DRMAAIRDAV GPDVDIIAEM HAFTDTTSAI QFGRMIEELG IFYYEEPVMP DATA SEQUENCE LNPAQMKQVA DKVNIPLAAG ERIYWRWGYR PFLENGSLSV IQPDICTCGG DATA SEQUENCE ITEVKKICDM AHVYDKTVQI HVCGGPISTA VALHMETAIP NFVIHELHRY DATA SEQUENCE ALLEPNTQTC KYNYLPKNGM YEVPELPGIG QELTEETMKK SPTITVK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 M N -0.322 119.277 119.600 -0.003 0.000 2.371 2 M HA 0.741 5.221 4.480 -0.000 0.000 0.301 2 M C -0.679 175.610 176.300 -0.019 0.000 1.173 2 M CA -0.307 54.986 55.300 -0.012 0.000 1.020 2 M CB 1.405 33.993 32.600 -0.020 0.000 1.490 2 M HN 0.625 nan 8.290 nan 0.000 0.485 3 K N 1.075 121.463 120.400 -0.021 0.000 2.464 3 K HA 0.588 4.908 4.320 -0.000 0.000 0.253 3 K C -1.500 175.083 176.600 -0.029 0.000 0.933 3 K CA -0.617 55.657 56.287 -0.022 0.000 0.801 3 K CB 2.736 35.226 32.500 -0.017 0.000 1.271 3 K HN 0.677 nan 8.250 nan 0.000 0.430 4 I N 2.668 123.218 120.570 -0.033 0.000 2.471 4 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 4 I C 1.477 177.575 176.117 -0.032 0.000 1.079 4 I CA 0.357 61.634 61.300 -0.038 0.000 1.398 4 I CB 1.097 39.072 38.000 -0.041 0.000 1.403 4 I HN 0.838 nan 8.210 nan 0.000 0.530 5 T N 0.281 114.815 114.554 -0.033 0.000 3.042 5 T HA 0.157 4.507 4.350 -0.000 0.000 0.245 5 T C 0.572 175.253 174.700 -0.032 0.000 1.029 5 T CA 0.247 62.330 62.100 -0.028 0.000 1.120 5 T CB 0.234 69.088 68.868 -0.024 0.000 0.917 5 T HN 0.612 nan 8.240 nan 0.000 0.467 6 S N -0.161 115.515 115.700 -0.040 0.000 2.607 6 S HA 0.727 5.197 4.470 -0.000 0.000 0.273 6 S C -1.581 172.984 174.600 -0.059 0.000 1.148 6 S CA -0.825 57.348 58.200 -0.044 0.000 0.833 6 S CB 2.177 65.353 63.200 -0.041 0.000 1.130 6 S HN 0.223 nan 8.310 nan 0.000 0.470 7 V N 1.783 121.661 119.914 -0.059 0.000 2.577 7 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 7 V C -1.302 174.750 176.094 -0.070 0.000 1.042 7 V CA -0.718 61.537 62.300 -0.074 0.000 0.872 7 V CB 1.839 33.621 31.823 -0.068 0.000 0.998 7 V HN 0.969 nan 8.190 nan 0.000 0.423 8 D N 4.603 124.950 120.400 -0.087 0.000 2.198 8 D HA 0.540 5.180 4.640 -0.000 0.000 0.245 8 D C -0.650 175.610 176.300 -0.067 0.000 1.079 8 D CA -0.135 53.822 54.000 -0.071 0.000 0.854 8 D CB 2.706 43.462 40.800 -0.074 0.000 1.148 8 D HN 0.271 nan 8.370 nan 0.000 0.456 9 I N 2.674 123.215 120.570 -0.048 0.000 2.355 9 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 9 I C 0.039 176.140 176.117 -0.026 0.000 0.999 9 I CA -0.350 60.925 61.300 -0.041 0.000 1.163 9 I CB 1.202 39.175 38.000 -0.045 0.000 1.316 9 I HN 0.149 nan 8.210 nan 0.000 0.454 10 I N 5.138 125.700 120.570 -0.013 0.000 2.362 10 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 10 I C -0.385 175.734 176.117 0.003 0.000 0.994 10 I CA -0.528 60.775 61.300 0.005 0.000 1.158 10 I CB 1.437 39.458 38.000 0.034 0.000 1.315 10 I HN 0.444 nan 8.210 nan 0.000 0.451 11 D N 7.019 127.417 120.400 -0.002 0.000 2.422 11 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 11 D C -0.356 175.949 176.300 0.008 0.000 1.190 11 D CA -0.222 53.772 54.000 -0.010 0.000 0.905 11 D CB 0.832 41.623 40.800 -0.015 0.000 1.034 11 D HN 0.083 nan 8.370 nan 0.000 0.507 12 V N 3.580 123.503 119.914 0.014 0.000 2.450 12 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 12 V C 1.033 177.162 176.094 0.059 0.000 1.019 12 V CA -0.662 61.666 62.300 0.047 0.000 1.062 12 V CB 0.210 32.075 31.823 0.070 0.000 0.979 12 V HN 0.673 nan 8.190 nan 0.000 0.477 13 A N 5.766 128.619 122.820 0.055 0.000 2.488 13 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 13 A C 0.335 177.963 177.584 0.074 0.000 1.083 13 A CA -0.123 51.947 52.037 0.056 0.000 0.768 13 A CB -0.261 18.759 19.000 0.035 0.000 1.017 13 A HN 1.145 nan 8.150 nan 0.000 0.496 14 N N 0.371 119.127 118.700 0.092 0.000 2.494 14 N HA 0.417 5.157 4.740 -0.000 0.000 0.270 14 N C -0.930 174.600 175.510 0.033 0.000 1.285 14 N CA -0.830 52.273 53.050 0.089 0.000 0.812 14 N CB 1.229 39.871 38.487 0.258 0.000 1.557 14 N HN 0.189 nan 8.380 nan 0.000 0.487 15 D N -0.211 120.128 120.400 -0.102 0.000 2.349 15 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 15 D C -0.207 176.028 176.300 -0.108 0.000 1.029 15 D CA 0.358 54.282 54.000 -0.128 0.000 0.879 15 D CB -0.199 40.487 40.800 -0.190 0.000 0.906 15 D HN 0.287 nan 8.370 nan 0.000 0.528 23 W N 3.348 124.634 121.300 -0.024 0.000 2.554 23 W HA 0.499 5.159 4.660 -0.000 0.000 0.324 23 W C -0.934 175.596 176.519 0.018 0.000 1.018 23 W CA -0.481 56.844 57.345 -0.033 0.000 1.243 23 W CB 1.163 30.580 29.460 -0.071 0.000 1.345 23 W HN 0.432 nan 8.180 nan 0.000 0.441 24 R N 6.256 126.476 120.500 -0.466 0.000 2.644 24 R HA 0.209 4.549 4.340 -0.000 0.000 0.271 24 R C -2.423 173.603 176.300 -0.457 0.000 1.687 24 R CA -1.513 54.383 56.100 -0.341 0.000 1.655 24 R CB 1.446 31.641 30.300 -0.175 0.000 1.285 24 R HN 0.139 nan 8.270 nan 0.000 0.643 25 P HA 0.037 nan 4.420 nan 0.000 0.268 25 P C -0.404 176.812 177.300 -0.140 0.000 1.204 25 P CA 0.030 62.935 63.100 -0.326 0.000 0.768 25 P CB 1.403 33.016 31.700 -0.146 0.000 0.842 26 V N 4.200 124.056 119.914 -0.096 0.000 2.588 26 V HA 0.326 4.445 4.120 -0.000 0.000 0.304 26 V C 0.132 176.228 176.094 0.002 0.000 1.042 26 V CA -0.710 61.561 62.300 -0.047 0.000 0.877 26 V CB 2.472 34.253 31.823 -0.070 0.000 0.996 26 V HN 0.269 nan 8.190 nan 0.000 0.425 27 V N 5.022 124.954 119.914 0.029 0.000 2.604 27 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 27 V C -0.428 175.682 176.094 0.026 0.000 1.043 27 V CA -0.649 61.694 62.300 0.070 0.000 0.888 27 V CB 2.372 34.283 31.823 0.147 0.000 0.995 27 V HN 0.599 nan 8.190 nan 0.000 0.429 28 V N 4.619 124.542 119.914 0.016 0.000 2.370 28 V HA 0.469 4.589 4.120 -0.000 0.000 0.283 28 V C -0.054 175.968 176.094 -0.121 0.000 1.023 28 V CA -0.692 61.583 62.300 -0.041 0.000 0.857 28 V CB 1.533 33.342 31.823 -0.024 0.000 0.985 28 V HN 0.815 nan 8.190 nan 0.000 0.443 29 K N 5.838 126.113 120.400 -0.209 0.000 2.425 29 K HA 0.597 4.917 4.320 -0.000 0.000 0.259 29 K C -1.186 175.248 176.600 -0.278 0.000 0.978 29 K CA -0.517 55.514 56.287 -0.427 0.000 0.883 29 K CB 1.089 33.250 32.500 -0.565 0.000 1.110 29 K HN 0.625 nan 8.250 nan 0.000 0.436 30 I N 4.044 124.468 120.570 -0.243 0.000 2.336 30 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 30 I C -0.275 175.758 176.117 -0.141 0.000 0.991 30 I CA -0.890 60.322 61.300 -0.147 0.000 1.227 30 I CB 1.374 39.315 38.000 -0.099 0.000 1.366 30 I HN 0.528 nan 8.210 nan 0.000 0.466 31 N N 4.326 122.963 118.700 -0.105 0.000 2.314 31 N HA 0.494 5.234 4.740 -0.000 0.000 0.304 31 N C -0.554 174.923 175.510 -0.054 0.000 1.073 31 N CA -0.459 52.544 53.050 -0.078 0.000 0.822 31 N CB 2.391 40.836 38.487 -0.069 0.000 1.280 31 N HN 0.587 nan 8.380 nan 0.000 0.489 32 T N -2.989 111.540 114.554 -0.041 0.000 2.942 32 T HA 0.227 4.577 4.350 -0.000 0.000 0.289 32 T C 0.794 175.481 174.700 -0.021 0.000 1.044 32 T CA -0.753 61.327 62.100 -0.033 0.000 1.023 32 T CB 1.429 70.277 68.868 -0.034 0.000 1.123 32 T HN 0.430 nan 8.240 nan 0.000 0.512 33 D N 0.103 120.492 120.400 -0.018 0.000 2.263 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 33 D C 1.067 177.364 176.300 -0.005 0.000 0.971 33 D CA 0.985 54.979 54.000 -0.011 0.000 0.867 33 D CB -0.251 40.543 40.800 -0.009 0.000 0.929 33 D HN 0.811 nan 8.370 nan 0.000 0.492 34 E N -0.483 119.714 120.200 -0.005 0.000 2.479 34 E HA 0.224 4.574 4.350 -0.000 0.000 0.193 34 E C 1.123 177.726 176.600 0.005 0.000 1.049 34 E CA 0.274 56.675 56.400 0.002 0.000 0.870 34 E CB 0.106 29.808 29.700 0.002 0.000 0.944 34 E HN 0.481 nan 8.360 nan 0.000 0.492 35 G N 1.867 110.668 108.800 0.002 0.000 2.184 35 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 35 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 35 G C 0.304 175.214 174.900 0.017 0.000 0.975 35 G CA 0.085 45.191 45.100 0.010 0.000 0.642 35 G HN 0.257 nan 8.290 nan 0.000 0.536 36 I N 2.017 122.593 120.570 0.009 0.000 2.396 36 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 36 I C 0.459 176.577 176.117 0.001 0.000 1.056 36 I CA -0.001 61.308 61.300 0.014 0.000 1.365 36 I CB 1.373 39.372 38.000 -0.002 0.000 1.407 36 I HN 0.048 nan 8.210 nan 0.000 0.509 37 S N 4.016 119.733 115.700 0.027 0.000 2.475 37 S HA 0.681 5.151 4.470 -0.000 0.000 0.298 37 S C 0.168 174.776 174.600 0.013 0.000 1.119 37 S CA -0.679 57.506 58.200 -0.025 0.000 1.085 37 S CB 1.794 64.963 63.200 -0.053 0.000 1.028 37 S HN 0.786 nan 8.310 nan 0.000 0.489 38 G N 1.406 110.158 108.800 -0.080 0.000 2.416 38 G HA2 0.699 4.659 3.960 -0.000 0.000 0.329 38 G HA3 0.699 4.659 3.960 -0.000 0.000 0.329 38 G C -1.338 173.492 174.900 -0.117 0.000 1.173 38 G CA -0.519 44.588 45.100 0.011 0.000 0.929 38 G HN 0.524 nan 8.290 nan 0.000 0.475 39 F N 0.607 120.589 119.950 0.055 0.000 2.469 39 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 39 F C 0.782 176.628 175.800 0.077 0.000 1.103 39 F CA -0.255 57.784 58.000 0.064 0.000 0.979 39 F CB 2.849 41.897 39.000 0.080 0.000 1.137 39 F HN 0.708 nan 8.300 nan 0.000 0.463 40 G N 1.660 110.586 108.800 0.210 0.000 2.694 40 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 40 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 40 G C -2.187 172.801 174.900 0.147 0.000 1.386 40 G CA -0.648 44.553 45.100 0.168 0.000 0.872 40 G HN 0.537 nan 8.290 nan 0.000 0.475 41 E N -0.324 119.954 120.200 0.131 0.000 2.248 41 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 41 E C -1.144 175.503 176.600 0.078 0.000 0.877 41 E CA -0.663 55.800 56.400 0.105 0.000 0.759 41 E CB 2.472 32.247 29.700 0.126 0.000 1.182 41 E HN 0.226 nan 8.360 nan 0.000 0.418 42 V N 3.582 123.517 119.914 0.035 0.000 2.364 42 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 42 V C 0.724 176.811 176.094 -0.013 0.000 1.036 42 V CA -0.197 62.107 62.300 0.007 0.000 0.880 42 V CB 1.254 33.058 31.823 -0.032 0.000 0.991 42 V HN 0.813 nan 8.190 nan 0.000 0.460 43 G N 5.370 114.181 108.800 0.017 0.000 3.209 43 G HA2 0.458 4.418 3.960 -0.000 0.000 0.274 43 G HA3 0.458 4.418 3.960 -0.000 0.000 0.274 43 G C 0.043 174.888 174.900 -0.092 0.000 0.850 43 G CA -0.134 44.979 45.100 0.021 0.000 1.907 43 G HN 0.699 nan 8.290 nan 0.000 0.591 44 L N 1.084 122.191 121.223 -0.193 0.000 3.291 44 L HA 0.247 4.587 4.340 -0.000 0.000 0.307 44 L C 1.880 178.501 176.870 -0.414 0.000 1.303 44 L CA -0.360 54.290 54.840 -0.316 0.000 0.949 44 L CB 0.957 42.889 42.059 -0.212 0.000 1.375 44 L HN 0.399 nan 8.230 nan 0.000 0.596 45 A N -0.095 122.438 122.820 -0.478 0.000 2.119 45 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 45 A C 0.690 178.032 177.584 -0.405 0.000 1.153 45 A CA 1.077 52.755 52.037 -0.599 0.000 0.692 45 A CB -0.306 18.055 19.000 -1.065 0.000 0.799 45 A HN 0.513 nan 8.150 nan 0.000 0.458 46 Y N -4.369 115.835 120.300 -0.160 0.000 2.773 46 Y HA 0.652 5.202 4.550 -0.000 0.000 0.323 46 Y C 0.932 176.856 175.900 0.040 0.000 1.183 46 Y CA -1.445 56.665 58.100 0.017 0.000 1.144 46 Y CB -0.020 38.529 38.460 0.148 0.000 1.340 46 Y HN 0.681 nan 8.280 nan 0.000 0.531 47 G N -0.086 108.852 108.800 0.229 0.000 2.633 47 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.263 47 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.263 47 G C -1.377 173.540 174.900 0.028 0.000 1.310 47 G CA -0.229 44.946 45.100 0.124 0.000 0.914 47 G HN 1.060 nan 8.290 nan 0.000 0.569 48 V N 0.834 120.757 119.914 0.014 0.000 2.357 48 V HA 0.700 4.820 4.120 -0.000 0.000 0.284 48 V C 1.147 177.217 176.094 -0.039 0.000 1.018 48 V CA 1.136 63.433 62.300 -0.006 0.000 0.841 48 V CB 0.549 32.380 31.823 0.013 0.000 0.991 48 V HN 2.530 nan 8.190 nan 0.000 0.437 49 G N 3.502 112.267 108.800 -0.058 0.000 3.288 49 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 49 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 49 G C 0.914 175.759 174.900 -0.091 0.000 0.944 49 G CA 0.440 45.497 45.100 -0.072 0.000 0.854 49 G HN 0.976 nan 8.290 nan 0.000 0.632 50 A N 1.230 123.987 122.820 -0.105 0.000 1.948 50 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 50 A C 2.560 180.091 177.584 -0.088 0.000 1.177 50 A CA 2.844 54.812 52.037 -0.115 0.000 0.636 50 A CB -0.672 18.249 19.000 -0.132 0.000 0.815 50 A HN 0.948 nan 8.150 nan 0.000 0.449 51 S N -0.062 115.596 115.700 -0.070 0.000 2.399 51 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 51 S C 2.169 176.732 174.600 -0.062 0.000 1.022 51 S CA 1.112 59.277 58.200 -0.058 0.000 0.983 51 S CB -0.393 62.779 63.200 -0.045 0.000 0.803 51 S HN 0.821 nan 8.310 nan 0.000 0.480 52 A N 1.628 124.408 122.820 -0.067 0.000 1.929 52 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 52 A C 2.339 179.876 177.584 -0.079 0.000 1.176 52 A CA 1.356 53.352 52.037 -0.069 0.000 0.628 52 A CB -1.328 17.631 19.000 -0.069 0.000 0.816 52 A HN 0.501 nan 8.150 nan 0.000 0.444 53 G N 0.247 108.995 108.800 -0.087 0.000 2.442 53 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.219 53 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.219 53 G C 1.501 176.349 174.900 -0.087 0.000 1.141 53 G CA 1.179 46.222 45.100 -0.094 0.000 0.763 53 G HN 0.465 nan 8.290 nan 0.000 0.554 54 I N 1.169 121.693 120.570 -0.076 0.000 2.142 54 I HA -0.098 4.072 4.170 -0.000 0.000 0.240 54 I C 3.066 179.144 176.117 -0.066 0.000 1.078 54 I CA 1.265 62.526 61.300 -0.066 0.000 1.343 54 I CB -0.385 37.581 38.000 -0.056 0.000 1.046 54 I HN 0.237 nan 8.210 nan 0.000 0.405 55 G N -0.060 108.701 108.800 -0.065 0.000 2.422 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 55 G C 1.608 176.463 174.900 -0.074 0.000 1.140 55 G CA 0.545 45.609 45.100 -0.060 0.000 0.775 55 G HN 0.168 nan 8.290 nan 0.000 0.545 56 M N 1.521 121.063 119.600 -0.096 0.000 2.086 56 M HA 0.198 4.677 4.480 -0.000 0.000 0.261 56 M C 2.727 178.929 176.300 -0.163 0.000 1.067 56 M CA 1.603 56.816 55.300 -0.144 0.000 1.116 56 M CB -0.488 32.005 32.600 -0.178 0.000 1.348 56 M HN 0.214 nan 8.290 nan 0.000 0.407 57 A N -0.158 122.583 122.820 -0.131 0.000 1.908 57 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 57 A C 2.250 179.778 177.584 -0.093 0.000 1.181 57 A CA 2.168 54.136 52.037 -0.114 0.000 0.627 57 A CB -0.904 18.046 19.000 -0.084 0.000 0.818 57 A HN 0.616 nan 8.150 nan 0.000 0.445 58 K N -0.524 119.830 120.400 -0.077 0.000 2.026 58 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 58 K C 1.314 177.879 176.600 -0.057 0.000 1.048 58 K CA 1.847 58.098 56.287 -0.060 0.000 0.929 58 K CB -0.309 32.161 32.500 -0.049 0.000 0.713 58 K HN 0.342 nan 8.250 nan 0.000 0.439 59 D N 1.008 121.371 120.400 -0.062 0.000 2.117 59 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 59 D C 2.067 178.335 176.300 -0.054 0.000 0.987 59 D CA 0.974 54.948 54.000 -0.044 0.000 0.829 59 D CB -0.149 40.634 40.800 -0.029 0.000 0.961 59 D HN 0.239 nan 8.370 nan 0.000 0.460 60 L N 0.578 121.740 121.223 -0.102 0.000 2.093 60 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 60 L C 2.449 179.273 176.870 -0.078 0.000 1.085 60 L CA 0.759 55.530 54.840 -0.114 0.000 0.755 60 L CB -0.284 41.655 42.059 -0.200 0.000 0.904 60 L HN -0.065 nan 8.230 nan 0.000 0.435 61 S N 0.121 115.777 115.700 -0.072 0.000 2.383 61 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 61 S C 2.218 176.792 174.600 -0.043 0.000 1.030 61 S CA 1.238 59.404 58.200 -0.056 0.000 1.002 61 S CB -0.371 62.795 63.200 -0.056 0.000 0.829 61 S HN 0.522 nan 8.310 nan 0.000 0.467 62 A N 1.768 124.567 122.820 -0.036 0.000 1.978 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 62 A C 2.094 179.666 177.584 -0.020 0.000 1.170 62 A CA 1.643 53.666 52.037 -0.024 0.000 0.636 62 A CB -0.820 18.169 19.000 -0.017 0.000 0.810 62 A HN 0.729 nan 8.150 nan 0.000 0.448 63 I N -2.418 118.139 120.570 -0.021 0.000 3.578 63 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 63 I C 1.668 177.774 176.117 -0.019 0.000 1.280 63 I CA 0.729 62.020 61.300 -0.014 0.000 1.347 63 I CB 0.001 37.997 38.000 -0.006 0.000 1.051 63 I HN 0.378 nan 8.210 nan 0.000 0.460 64 I N -1.111 119.443 120.570 -0.027 0.000 3.968 64 I HA 0.296 4.466 4.170 -0.000 0.000 0.328 64 I C 0.521 176.621 176.117 -0.027 0.000 1.290 64 I CA -0.318 60.966 61.300 -0.027 0.000 1.163 64 I CB 0.071 38.052 38.000 -0.033 0.000 1.024 64 I HN -0.138 nan 8.210 nan 0.000 0.413 65 I N 3.869 124.423 120.570 -0.027 0.000 2.752 65 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 65 I C 1.587 177.691 176.117 -0.021 0.000 1.197 65 I CA 1.498 62.782 61.300 -0.026 0.000 1.432 65 I CB -0.445 37.541 38.000 -0.024 0.000 1.359 65 I HN 0.636 nan 8.210 nan 0.000 0.571 66 G N 5.620 114.407 108.800 -0.021 0.000 2.225 66 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 66 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 66 G C 0.415 175.304 174.900 -0.017 0.000 0.988 66 G CA -0.151 44.939 45.100 -0.017 0.000 0.625 66 G HN 0.490 nan 8.290 nan 0.000 0.527 67 M N 1.062 120.650 119.600 -0.020 0.000 2.255 67 M HA 0.323 4.803 4.480 -0.000 0.000 0.336 67 M C 0.115 176.399 176.300 -0.026 0.000 1.135 67 M CA -0.506 54.782 55.300 -0.020 0.000 1.145 67 M CB 0.628 33.216 32.600 -0.019 0.000 1.473 67 M HN 0.131 nan 8.290 nan 0.000 0.462 68 D N 3.980 124.365 120.400 -0.024 0.000 2.358 68 D HA 0.093 4.733 4.640 -0.000 0.000 0.258 68 D C -1.641 174.629 176.300 -0.050 0.000 1.223 68 D CA -1.730 52.251 54.000 -0.032 0.000 0.886 68 D CB 0.952 41.739 40.800 -0.022 0.000 1.120 68 D HN 0.258 nan 8.370 nan 0.000 0.482 69 P HA -0.079 nan 4.420 nan 0.000 0.237 69 P C 1.336 178.547 177.300 -0.148 0.000 1.178 69 P CA 0.358 63.401 63.100 -0.095 0.000 0.766 69 P CB 0.196 31.838 31.700 -0.097 0.000 0.876 70 M N -0.647 118.872 119.600 -0.136 0.000 2.394 70 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 70 M C 0.410 176.611 176.300 -0.165 0.000 1.073 70 M CA 0.920 56.112 55.300 -0.180 0.000 1.111 70 M CB -1.399 31.151 32.600 -0.084 0.000 1.401 70 M HN -0.068 nan 8.290 nan 0.000 0.448 71 N N 2.377 121.014 118.700 -0.104 0.000 3.331 71 N HA 0.042 4.782 4.740 -0.000 0.000 0.303 71 N C 0.836 176.308 175.510 -0.062 0.000 1.326 71 N CA -0.038 52.972 53.050 -0.066 0.000 1.207 71 N CB -0.438 38.034 38.487 -0.025 0.000 1.477 71 N HN 0.409 nan 8.380 nan 0.000 0.541 72 N N 0.466 119.087 118.700 -0.132 0.000 2.244 72 N HA -0.159 4.580 4.740 -0.000 0.000 0.183 72 N C 0.818 176.376 175.510 0.079 0.000 1.016 72 N CA 0.907 53.916 53.050 -0.068 0.000 0.866 72 N CB 0.184 38.523 38.487 -0.247 0.000 0.980 72 N HN 0.246 nan 8.380 nan 0.000 0.430 73 E N 1.486 121.716 120.200 0.051 0.000 2.031 73 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 73 E C 2.104 178.788 176.600 0.141 0.000 0.994 73 E CA 1.362 57.824 56.400 0.104 0.000 0.800 73 E CB -0.411 29.326 29.700 0.061 0.000 0.752 73 E HN 0.543 nan 8.360 nan 0.000 0.447 74 A N 0.938 123.809 122.820 0.086 0.000 1.972 74 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 74 A C 2.289 179.925 177.584 0.088 0.000 1.169 74 A CA 1.044 53.128 52.037 0.079 0.000 0.635 74 A CB -0.549 18.476 19.000 0.042 0.000 0.810 74 A HN 0.151 nan 8.150 nan 0.000 0.446 75 I N -3.020 117.602 120.570 0.086 0.000 2.233 75 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 75 I C 2.338 178.511 176.117 0.093 0.000 1.093 75 I CA 1.143 62.482 61.300 0.064 0.000 1.380 75 I CB -0.309 37.713 38.000 0.038 0.000 1.067 75 I HN 0.629 nan 8.210 nan 0.000 0.413 76 W N 2.002 123.304 121.300 0.004 0.000 2.317 76 W HA -0.325 4.335 4.660 -0.000 0.000 0.318 76 W C 2.620 179.121 176.519 -0.030 0.000 1.227 76 W CA 2.261 59.603 57.345 -0.004 0.000 1.269 76 W CB -0.057 29.414 29.460 0.018 0.000 1.155 76 W HN 0.079 nan 8.180 nan 0.000 0.484 77 E N 0.426 120.838 120.200 0.353 0.000 2.153 77 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 77 E C 2.068 178.690 176.600 0.037 0.000 0.988 77 E CA 1.776 58.305 56.400 0.216 0.000 0.811 77 E CB -0.339 29.485 29.700 0.206 0.000 0.746 77 E HN 0.225 nan 8.360 nan 0.000 0.466 78 K N -0.387 120.026 120.400 0.021 0.000 2.057 78 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 78 K C 2.030 178.602 176.600 -0.047 0.000 1.050 78 K CA 1.489 57.770 56.287 -0.010 0.000 0.935 78 K CB -0.070 32.431 32.500 0.001 0.000 0.715 78 K HN 0.205 nan 8.250 nan 0.000 0.439 79 M N 0.567 120.103 119.600 -0.106 0.000 2.175 79 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 79 M C 2.188 178.428 176.300 -0.100 0.000 1.063 79 M CA 0.901 56.135 55.300 -0.110 0.000 1.119 79 M CB -0.280 32.175 32.600 -0.241 0.000 1.377 79 M HN 0.183 nan 8.290 nan 0.000 0.415 80 L N 0.796 121.814 121.223 -0.341 0.000 1.994 80 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 80 L C 2.190 178.932 176.870 -0.212 0.000 1.071 80 L CA 2.011 56.619 54.840 -0.386 0.000 0.745 80 L CB -0.386 41.411 42.059 -0.436 0.000 0.892 80 L HN 0.078 nan 8.230 nan 0.000 0.431 81 K N -0.944 119.377 120.400 -0.130 0.000 2.334 81 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 81 K C 1.251 177.806 176.600 -0.074 0.000 1.045 81 K CA 0.343 56.567 56.287 -0.105 0.000 1.004 81 K CB 0.327 32.794 32.500 -0.054 0.000 0.837 81 K HN 0.242 nan 8.250 nan 0.000 0.510 82 K N 0.771 121.150 120.400 -0.035 0.000 2.414 82 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 82 K C 1.107 177.726 176.600 0.032 0.000 1.026 82 K CA 0.348 56.633 56.287 -0.003 0.000 1.108 82 K CB 1.052 33.554 32.500 0.004 0.000 0.855 82 K HN 0.152 nan 8.250 nan 0.000 0.517 83 T N -3.133 111.452 114.554 0.052 0.000 3.001 83 T HA 0.141 4.491 4.350 -0.000 0.000 0.251 83 T C 1.115 175.880 174.700 0.109 0.000 1.040 83 T CA -0.244 61.944 62.100 0.146 0.000 0.985 83 T CB -0.233 68.842 68.868 0.345 0.000 1.011 83 T HN 0.132 nan 8.240 nan 0.000 0.509 84 F N 0.526 120.336 119.950 -0.234 0.000 2.547 84 F HA -0.379 4.148 4.527 -0.000 0.000 0.714 84 F C 0.781 176.246 175.800 -0.559 0.000 0.486 84 F CA 1.862 59.560 58.000 -0.505 0.000 0.738 84 F CB -1.430 37.101 39.000 -0.782 0.000 1.612 84 F HN 0.282 nan 8.300 nan 0.000 0.270 85 W N 0.901 122.257 121.300 0.094 0.000 2.465 85 W HA 0.133 4.793 4.660 -0.000 0.000 0.268 85 W C 2.365 178.508 176.519 -0.627 0.000 1.242 85 W CA 0.928 58.195 57.345 -0.130 0.000 1.248 85 W CB -1.144 28.360 29.460 0.073 0.000 1.118 85 W HN 0.435 nan 8.180 nan 0.000 0.587 86 G N 0.561 108.940 108.800 -0.701 0.000 2.440 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G C 1.368 176.025 174.900 -0.403 0.000 1.154 86 G CA 0.842 45.349 45.100 -0.989 0.000 0.767 86 G HN 0.329 nan 8.290 nan 0.000 0.552 87 Q N -0.029 119.554 119.800 -0.361 0.000 2.488 87 Q HA 0.079 4.419 4.340 -0.000 0.000 0.211 87 Q C 2.462 178.316 176.000 -0.244 0.000 0.967 87 Q CA 0.474 56.094 55.803 -0.304 0.000 0.926 87 Q CB 0.117 28.636 28.738 -0.365 0.000 0.992 87 Q HN 0.471 nan 8.270 nan 0.000 0.506 88 G N -0.173 108.503 108.800 -0.208 0.000 2.887 88 G HA2 0.339 4.299 3.960 -0.000 0.000 0.211 88 G HA3 0.339 4.299 3.960 -0.000 0.000 0.211 88 G C 0.597 175.417 174.900 -0.132 0.000 1.152 88 G CA 0.250 45.283 45.100 -0.112 0.000 0.769 88 G HN 0.461 nan 8.290 nan 0.000 0.541 89 G N -1.379 107.294 108.800 -0.211 0.000 2.829 89 G HA2 0.462 4.422 3.960 -0.000 0.000 0.628 89 G HA3 0.462 4.422 3.960 -0.000 0.000 0.628 89 G C 0.184 174.906 174.900 -0.297 0.000 1.412 89 G CA -0.137 44.728 45.100 -0.392 0.000 0.864 89 G HN 1.996 nan 8.290 nan 0.000 0.544 90 G N -2.236 106.331 108.800 -0.387 0.000 2.345 90 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 90 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 90 G C 0.896 175.518 174.900 -0.463 0.000 1.476 90 G CA 0.806 45.768 45.100 -0.231 0.000 0.978 90 G HN 2.134 nan 8.290 nan 0.000 0.656 91 G N -0.491 108.004 108.800 -0.509 0.000 2.403 91 G HA2 0.116 4.076 3.960 -0.000 0.000 0.216 91 G HA3 0.116 4.076 3.960 -0.000 0.000 0.216 91 G C 1.677 176.336 174.900 -0.401 0.000 1.154 91 G CA 1.627 46.200 45.100 -0.878 0.000 0.784 91 G HN 0.561 nan 8.290 nan 0.000 0.538 92 I N 0.201 120.659 120.570 -0.187 0.000 2.202 92 I HA -0.033 4.137 4.170 -0.000 0.000 0.242 92 I C 2.414 178.501 176.117 -0.050 0.000 1.091 92 I CA 0.680 61.918 61.300 -0.103 0.000 1.368 92 I CB -1.381 36.580 38.000 -0.065 0.000 1.058 92 I HN 0.162 nan 8.210 nan 0.000 0.410 93 F N 1.532 121.414 119.950 -0.112 0.000 2.069 93 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 93 F C 3.059 178.881 175.800 0.037 0.000 1.113 93 F CA 2.218 60.208 58.000 -0.018 0.000 1.214 93 F CB -0.178 38.846 39.000 0.039 0.000 0.978 93 F HN 0.012 nan 8.300 nan 0.000 0.474 94 S N -0.221 115.636 115.700 0.263 0.000 2.368 94 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 94 S C 2.201 176.905 174.600 0.174 0.000 1.030 94 S CA 1.202 59.607 58.200 0.342 0.000 0.999 94 S CB -0.711 62.506 63.200 0.028 0.000 0.844 94 S HN 0.483 nan 8.310 nan 0.000 0.459 95 A N 1.068 123.887 122.820 -0.001 0.000 1.930 95 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 95 A C 2.415 180.001 177.584 0.004 0.000 1.175 95 A CA 1.734 53.776 52.037 0.009 0.000 0.627 95 A CB -1.225 17.743 19.000 -0.053 0.000 0.815 95 A HN 0.714 nan 8.150 nan 0.000 0.443 96 A N -0.517 122.267 122.820 -0.060 0.000 1.873 96 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 96 A C 2.246 179.778 177.584 -0.087 0.000 1.186 96 A CA 1.724 53.700 52.037 -0.103 0.000 0.616 96 A CB -0.574 18.307 19.000 -0.198 0.000 0.823 96 A HN 0.493 nan 8.150 nan 0.000 0.442 97 M N 0.004 119.540 119.600 -0.107 0.000 2.108 97 M HA -0.201 4.279 4.480 -0.000 0.000 0.257 97 M C 2.411 178.755 176.300 0.073 0.000 1.071 97 M CA 1.985 57.241 55.300 -0.073 0.000 1.093 97 M CB -0.420 32.128 32.600 -0.087 0.000 1.345 97 M HN 0.480 nan 8.290 nan 0.000 0.403 98 S N 0.089 115.884 115.700 0.159 0.000 2.368 98 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 98 S C 1.936 176.631 174.600 0.157 0.000 1.030 98 S CA 1.400 59.730 58.200 0.217 0.000 0.999 98 S CB -0.789 62.548 63.200 0.228 0.000 0.844 98 S HN 0.705 nan 8.310 nan 0.000 0.459 99 G N 1.377 110.235 108.800 0.098 0.000 2.402 99 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 99 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 99 G C 1.359 176.303 174.900 0.073 0.000 1.162 99 G CA 0.463 45.611 45.100 0.080 0.000 0.777 99 G HN 0.462 nan 8.290 nan 0.000 0.539 100 I N 0.724 121.322 120.570 0.046 0.000 2.179 100 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 100 I C 2.420 178.594 176.117 0.096 0.000 1.088 100 I CA 1.647 62.968 61.300 0.035 0.000 1.357 100 I CB -0.158 37.836 38.000 -0.010 0.000 1.051 100 I HN 0.177 nan 8.210 nan 0.000 0.409 101 D N 1.020 121.518 120.400 0.165 0.000 2.097 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 101 D C 2.177 178.681 176.300 0.339 0.000 0.989 101 D CA 1.419 55.590 54.000 0.285 0.000 0.827 101 D CB -0.011 41.035 40.800 0.409 0.000 0.966 101 D HN 0.271 nan 8.370 nan 0.000 0.456 102 I N 0.525 121.247 120.570 0.254 0.000 2.208 102 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 102 I C 2.484 178.733 176.117 0.220 0.000 1.097 102 I CA 1.105 62.542 61.300 0.229 0.000 1.363 102 I CB -0.382 37.715 38.000 0.162 0.000 1.051 102 I HN 0.082 nan 8.210 nan 0.000 0.413 103 A N 0.893 123.805 122.820 0.154 0.000 1.940 103 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 103 A C 2.293 179.918 177.584 0.067 0.000 1.176 103 A CA 1.439 53.535 52.037 0.097 0.000 0.631 103 A CB -0.813 18.201 19.000 0.022 0.000 0.814 103 A HN 0.415 nan 8.150 nan 0.000 0.446 104 L N -2.864 118.402 121.223 0.072 0.000 2.093 104 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 104 L C 2.546 179.345 176.870 -0.118 0.000 1.085 104 L CA 1.198 56.017 54.840 -0.036 0.000 0.755 104 L CB -0.539 41.487 42.059 -0.056 0.000 0.904 104 L HN 0.578 nan 8.230 nan 0.000 0.435 105 W N 0.534 121.795 121.300 -0.065 0.000 2.402 105 W HA -0.171 4.489 4.660 -0.000 0.000 0.286 105 W C 2.358 178.795 176.519 -0.137 0.000 1.221 105 W CA 1.185 58.461 57.345 -0.115 0.000 1.257 105 W CB -0.359 29.052 29.460 -0.081 0.000 1.120 105 W HN 0.194 nan 8.180 nan 0.000 0.551 106 D N 0.343 120.825 120.400 0.136 0.000 2.104 106 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 106 D C 1.955 178.253 176.300 -0.003 0.000 0.994 106 D CA 1.621 55.670 54.000 0.081 0.000 0.830 106 D CB -0.364 40.527 40.800 0.151 0.000 0.959 106 D HN 0.081 nan 8.370 nan 0.000 0.452 107 I N 0.253 120.795 120.570 -0.046 0.000 2.163 107 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 107 I C 2.540 178.511 176.117 -0.244 0.000 1.085 107 I CA 1.155 62.388 61.300 -0.112 0.000 1.347 107 I CB -0.269 37.659 38.000 -0.121 0.000 1.044 107 I HN 0.048 nan 8.210 nan 0.000 0.408 108 K N 0.897 121.069 120.400 -0.380 0.000 2.063 108 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 108 K C 2.089 178.237 176.600 -0.754 0.000 1.048 108 K CA 1.791 57.630 56.287 -0.747 0.000 0.928 108 K CB -0.399 31.576 32.500 -0.874 0.000 0.713 108 K HN 0.424 nan 8.250 nan 0.000 0.442 109 G N 0.974 109.559 108.800 -0.357 0.000 2.402 109 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 109 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 109 G C 1.277 176.121 174.900 -0.093 0.000 1.162 109 G CA 0.611 45.608 45.100 -0.171 0.000 0.777 109 G HN 0.284 nan 8.290 nan 0.000 0.539 110 K N 0.622 120.971 120.400 -0.085 0.000 2.057 110 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 110 K C 2.919 179.507 176.600 -0.021 0.000 1.049 110 K CA 0.919 57.193 56.287 -0.021 0.000 0.931 110 K CB -0.212 32.291 32.500 0.006 0.000 0.714 110 K HN 0.250 nan 8.250 nan 0.000 0.440 111 A N 0.714 123.470 122.820 -0.106 0.000 1.940 111 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 111 A C 1.275 178.957 177.584 0.165 0.000 1.176 111 A CA 1.258 53.267 52.037 -0.046 0.000 0.631 111 A CB -0.524 18.366 19.000 -0.182 0.000 0.814 111 A HN 0.409 nan 8.150 nan 0.000 0.446 112 W N -1.667 119.623 121.300 -0.015 0.000 3.177 112 W HA 0.403 5.063 4.660 -0.000 0.000 0.309 112 W C 1.443 177.954 176.519 -0.014 0.000 1.224 112 W CA -0.009 57.325 57.345 -0.019 0.000 1.718 112 W CB -1.011 28.432 29.460 -0.028 0.000 1.078 112 W HN 0.619 nan 8.180 nan 0.000 0.618 113 G N 1.292 110.197 108.800 0.175 0.000 2.198 113 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 113 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 113 G C -0.489 174.464 174.900 0.087 0.000 1.042 113 G CA 0.267 45.429 45.100 0.104 0.000 0.791 113 G HN 0.032 nan 8.290 nan 0.000 0.502 114 V N 1.250 121.219 119.914 0.091 0.000 2.588 114 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 114 V C -1.736 174.345 176.094 -0.022 0.000 1.042 114 V CA -1.747 60.582 62.300 0.049 0.000 0.877 114 V CB 2.481 34.383 31.823 0.132 0.000 0.996 114 V HN 0.181 nan 8.190 nan 0.000 0.425 115 P HA 0.105 nan 4.420 nan 0.000 0.272 115 P C 0.713 177.861 177.300 -0.252 0.000 1.223 115 P CA -0.253 62.776 63.100 -0.119 0.000 0.784 115 P CB 1.311 32.990 31.700 -0.034 0.000 0.923 116 L N 3.774 124.765 121.223 -0.386 0.000 2.042 116 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 116 L C 2.638 179.421 176.870 -0.145 0.000 1.076 116 L CA 1.925 56.544 54.840 -0.368 0.000 0.749 116 L CB -2.021 39.599 42.059 -0.732 0.000 0.893 116 L HN 0.453 nan 8.230 nan 0.000 0.432 117 Y N -0.787 119.575 120.300 0.105 0.000 2.241 117 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 117 Y C 2.203 178.142 175.900 0.065 0.000 1.166 117 Y CA 1.700 59.868 58.100 0.115 0.000 1.203 117 Y CB -1.106 37.439 38.460 0.140 0.000 0.977 117 Y HN 0.137 nan 8.280 nan 0.000 0.529 118 K N 0.243 120.317 120.400 -0.542 0.000 2.155 118 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 118 K C 1.903 178.482 176.600 -0.035 0.000 1.052 118 K CA 1.739 57.847 56.287 -0.298 0.000 0.948 118 K CB -0.189 32.081 32.500 -0.383 0.000 0.728 118 K HN 0.458 nan 8.250 nan 0.000 0.448 119 M N 0.412 120.032 119.600 0.032 0.000 2.562 119 M HA -0.030 4.450 4.480 -0.000 0.000 0.257 119 M C 1.229 177.657 176.300 0.213 0.000 1.099 119 M CA 1.025 56.456 55.300 0.218 0.000 1.099 119 M CB 0.118 32.942 32.600 0.373 0.000 1.427 119 M HN 0.058 nan 8.290 nan 0.000 0.489 120 L N -0.536 120.734 121.223 0.080 0.000 2.667 120 L HA 0.310 4.650 4.340 -0.000 0.000 0.232 120 L C 1.066 177.962 176.870 0.044 0.000 1.138 120 L CA 0.033 54.883 54.840 0.018 0.000 0.921 120 L CB 0.155 42.166 42.059 -0.080 0.000 1.180 120 L HN 0.549 nan 8.230 nan 0.000 0.487 121 G N -0.987 107.855 108.800 0.070 0.000 2.175 121 G HA2 0.064 4.024 3.960 -0.000 0.000 0.182 121 G HA3 0.064 4.024 3.960 -0.000 0.000 0.182 121 G C 0.481 175.431 174.900 0.083 0.000 1.003 121 G CA -0.317 44.822 45.100 0.065 0.000 0.666 121 G HN 0.746 nan 8.290 nan 0.000 0.506 122 G N -0.522 108.358 108.800 0.134 0.000 2.447 122 G HA2 0.249 4.209 3.960 -0.000 0.000 0.220 122 G HA3 0.249 4.209 3.960 -0.000 0.000 0.220 122 G C -0.404 174.670 174.900 0.291 0.000 1.261 122 G CA 0.258 45.481 45.100 0.205 0.000 1.000 122 G HN 1.052 nan 8.290 nan 0.000 0.515 123 K N 0.384 120.916 120.400 0.221 0.000 2.357 123 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 123 K C 0.947 177.550 176.600 0.006 0.000 1.069 123 K CA 0.157 56.479 56.287 0.060 0.000 0.994 123 K CB 0.126 32.627 32.500 0.003 0.000 1.411 123 K HN 0.352 nan 8.250 nan 0.000 0.450 124 S N 3.404 119.097 115.700 -0.012 0.000 2.562 124 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 124 S C 0.061 174.652 174.600 -0.016 0.000 0.975 124 S CA 0.149 58.345 58.200 -0.006 0.000 0.918 124 S CB -0.138 63.060 63.200 -0.002 0.000 0.772 124 S HN 0.710 nan 8.310 nan 0.000 0.531 125 R N -0.476 119.991 120.500 -0.056 0.000 2.663 125 R HA 0.415 4.755 4.340 -0.000 0.000 0.267 125 R C -0.905 175.338 176.300 -0.094 0.000 1.038 125 R CA -0.745 55.327 56.100 -0.046 0.000 0.886 125 R CB 0.736 31.029 30.300 -0.012 0.000 1.249 125 R HN -0.214 nan 8.270 nan 0.000 0.463 126 E N 0.937 121.099 120.200 -0.063 0.000 2.340 126 E HA 0.170 4.520 4.350 -0.000 0.000 0.194 126 E C -0.334 176.215 176.600 -0.086 0.000 0.996 126 E CA 0.778 57.130 56.400 -0.081 0.000 0.869 126 E CB 0.507 30.180 29.700 -0.046 0.000 0.835 126 E HN 0.373 nan 8.360 nan 0.000 0.493 127 K N 0.574 120.942 120.400 -0.055 0.000 2.477 127 K HA 0.446 4.766 4.320 -0.000 0.000 0.255 127 K C -0.730 175.865 176.600 -0.008 0.000 0.952 127 K CA -0.777 55.489 56.287 -0.034 0.000 0.826 127 K CB 2.369 34.865 32.500 -0.005 0.000 1.331 127 K HN -0.164 nan 8.250 nan 0.000 0.437 128 I N 2.679 123.254 120.570 0.008 0.000 2.390 128 I HA 0.261 4.431 4.170 -0.000 0.000 0.283 128 I C 0.309 176.558 176.117 0.221 0.000 1.016 128 I CA -0.557 60.780 61.300 0.061 0.000 1.151 128 I CB 1.106 39.044 38.000 -0.102 0.000 1.293 128 I HN 0.518 nan 8.210 nan 0.000 0.458 129 R N 4.316 125.025 120.500 0.349 0.000 2.570 129 R HA 0.291 4.631 4.340 -0.000 0.000 0.277 129 R C -0.607 175.908 176.300 0.357 0.000 1.039 129 R CA 0.440 56.710 56.100 0.284 0.000 1.065 129 R CB 0.630 31.068 30.300 0.230 0.000 0.964 129 R HN 0.594 nan 8.270 nan 0.000 0.428 130 T N 4.626 119.351 114.554 0.286 0.000 2.893 130 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 130 T C -1.267 173.601 174.700 0.279 0.000 1.028 130 T CA -0.567 61.724 62.100 0.319 0.000 0.995 130 T CB 0.988 70.056 68.868 0.333 0.000 1.051 130 T HN 0.530 nan 8.240 nan 0.000 0.470 131 Y N 0.110 120.476 120.300 0.111 0.000 2.446 131 Y HA 0.817 5.367 4.550 -0.000 0.000 0.338 131 Y C -0.174 175.532 175.900 -0.324 0.000 1.055 131 Y CA -1.865 56.181 58.100 -0.091 0.000 1.101 131 Y CB 0.770 39.153 38.460 -0.128 0.000 1.221 131 Y HN 0.705 nan 8.280 nan 0.000 0.460 132 A N 2.817 125.333 122.820 -0.506 0.000 2.395 132 A HA 0.424 4.744 4.320 -0.000 0.000 0.286 132 A C 0.121 177.430 177.584 -0.458 0.000 1.193 132 A CA -0.215 51.198 52.037 -1.041 0.000 0.852 132 A CB -0.437 17.363 19.000 -2.000 0.000 1.118 132 A HN 0.757 nan 8.150 nan 0.000 0.524 133 S N 2.261 117.816 115.700 -0.242 0.000 2.541 133 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 133 S C -0.200 174.419 174.600 0.031 0.000 1.196 133 S CA -0.300 57.879 58.200 -0.035 0.000 1.062 133 S CB 0.273 63.276 63.200 -0.329 0.000 1.009 133 S HN 0.782 nan 8.310 nan 0.000 0.502 134 Q N 2.302 122.140 119.800 0.063 0.000 2.459 134 Q HA -0.139 4.201 4.340 -0.000 0.000 0.314 134 Q C 0.207 176.234 176.000 0.046 0.000 1.432 134 Q CA 0.183 56.041 55.803 0.091 0.000 0.823 134 Q CB -2.171 26.722 28.738 0.260 0.000 1.124 134 Q HN 0.687 nan 8.270 nan 0.000 0.392 135 L N 1.086 122.312 121.223 0.005 0.000 2.456 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 135 L C 2.690 179.478 176.870 -0.136 0.000 1.148 135 L CA 2.202 57.038 54.840 -0.005 0.000 0.825 135 L CB -0.275 41.765 42.059 -0.032 0.000 0.937 135 L HN 0.494 nan 8.230 nan 0.000 0.450 136 Q N -1.554 118.111 119.800 -0.226 0.000 2.364 136 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 136 Q C 0.980 176.712 176.000 -0.446 0.000 0.977 136 Q CA 1.490 57.054 55.803 -0.398 0.000 0.885 136 Q CB -0.465 28.158 28.738 -0.192 0.000 0.941 136 Q HN 0.403 nan 8.270 nan 0.000 0.464 137 F N 0.853 120.751 119.950 -0.086 0.000 2.639 137 F HA 0.518 5.045 4.527 -0.000 0.000 0.302 137 F C 1.305 177.069 175.800 -0.060 0.000 1.097 137 F CA 0.030 57.966 58.000 -0.107 0.000 1.294 137 F CB 0.313 39.237 39.000 -0.127 0.000 1.027 137 F HN 0.225 nan 8.300 nan 0.000 0.550 138 G N -0.269 108.577 108.800 0.078 0.000 2.712 138 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.683 138 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.683 138 G C -1.253 173.791 174.900 0.241 0.000 1.320 138 G CA -0.704 44.448 45.100 0.087 0.000 0.847 138 G HN 0.263 nan 8.290 nan 0.000 0.553 139 W N 0.056 121.336 121.300 -0.034 0.000 3.146 139 W HA 0.568 5.228 4.660 -0.000 0.000 0.319 139 W C 0.470 176.984 176.519 -0.009 0.000 1.258 139 W CA 0.830 58.160 57.345 -0.024 0.000 1.189 139 W CB 1.655 31.093 29.460 -0.037 0.000 1.412 139 W HN 2.619 nan 8.180 nan 0.000 0.567 140 G N 2.523 111.173 108.800 -0.249 0.000 2.662 140 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 140 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 140 G C -1.004 173.801 174.900 -0.158 0.000 1.271 140 G CA -0.339 44.700 45.100 -0.103 0.000 0.816 140 G HN 0.750 nan 8.290 nan 0.000 0.608 141 D N -0.584 119.754 120.400 -0.102 0.000 2.372 141 D HA 0.512 5.152 4.640 -0.000 0.000 0.243 141 D C 1.456 177.721 176.300 -0.059 0.000 1.121 141 D CA 0.741 54.686 54.000 -0.091 0.000 0.898 141 D CB 1.204 41.964 40.800 -0.067 0.000 1.202 141 D HN 2.131 nan 8.370 nan 0.000 0.428 142 G N 1.061 109.828 108.800 -0.056 0.000 2.184 142 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 142 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 142 G C 0.742 175.621 174.900 -0.035 0.000 0.975 142 G CA 0.524 45.601 45.100 -0.038 0.000 0.642 142 G HN 1.144 nan 8.290 nan 0.000 0.536 143 S N -0.499 115.170 115.700 -0.051 0.000 2.618 143 S HA 0.363 4.833 4.470 -0.000 0.000 0.242 143 S C 1.032 175.605 174.600 -0.045 0.000 0.972 143 S CA 0.730 58.908 58.200 -0.038 0.000 1.004 143 S CB 0.383 63.564 63.200 -0.031 0.000 0.778 143 S HN 0.180 nan 8.310 nan 0.000 0.459 144 D N 2.577 122.947 120.400 -0.051 0.000 2.219 144 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 144 D C 0.613 176.869 176.300 -0.072 0.000 0.970 144 D CA 1.062 55.027 54.000 -0.059 0.000 0.851 144 D CB 0.101 40.877 40.800 -0.040 0.000 0.943 144 D HN 0.725 nan 8.370 nan 0.000 0.488 145 K N 0.162 120.527 120.400 -0.060 0.000 3.253 145 K HA 0.306 4.626 4.320 -0.000 0.000 0.174 145 K C -1.293 175.288 176.600 -0.032 0.000 1.071 145 K CA -0.620 55.620 56.287 -0.078 0.000 0.836 145 K CB 0.620 33.066 32.500 -0.090 0.000 0.922 145 K HN -0.291 nan 8.250 nan 0.000 0.565 146 D N 1.844 122.243 120.400 -0.002 0.000 2.424 146 D HA 0.106 4.745 4.640 -0.000 0.000 0.244 146 D C -0.006 176.344 176.300 0.082 0.000 1.134 146 D CA 0.372 54.389 54.000 0.028 0.000 0.881 146 D CB 0.635 41.447 40.800 0.020 0.000 1.191 146 D HN 0.263 nan 8.370 nan 0.000 0.445 147 M N 2.921 122.569 119.600 0.081 0.000 2.016 147 M HA 0.247 4.727 4.480 -0.000 0.000 0.315 147 M C -0.795 175.558 176.300 0.088 0.000 0.930 147 M CA -0.454 54.929 55.300 0.139 0.000 0.899 147 M CB 0.374 33.063 32.600 0.149 0.000 1.401 147 M HN 0.152 nan 8.290 nan 0.000 0.386 148 L N 2.411 123.626 121.223 -0.013 0.000 2.380 148 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 148 L C 1.474 178.425 176.870 0.135 0.000 1.138 148 L CA -0.014 54.757 54.840 -0.114 0.000 0.832 148 L CB 0.733 42.447 42.059 -0.576 0.000 1.124 148 L HN 0.720 nan 8.230 nan 0.000 0.454 149 T N -2.535 112.153 114.554 0.224 0.000 3.028 149 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 149 T C 0.529 175.407 174.700 0.297 0.000 0.979 149 T CA -0.351 61.921 62.100 0.286 0.000 1.004 149 T CB 0.453 69.415 68.868 0.156 0.000 1.120 149 T HN 0.376 nan 8.240 nan 0.000 0.482 150 E N 2.270 122.626 120.200 0.259 0.000 2.204 150 E HA 0.349 4.699 4.350 -0.000 0.000 0.276 150 E C -2.068 174.682 176.600 0.250 0.000 0.974 150 E CA -2.793 53.715 56.400 0.180 0.000 0.815 150 E CB 1.605 31.375 29.700 0.115 0.000 1.119 150 E HN 0.007 nan 8.360 nan 0.000 0.393 151 P HA -0.272 nan 4.420 nan 0.000 0.218 151 P C 1.278 178.662 177.300 0.140 0.000 1.154 151 P CA 1.836 64.986 63.100 0.083 0.000 0.872 151 P CB 0.408 32.111 31.700 0.005 0.000 0.790 152 E N -0.012 120.252 120.200 0.106 0.000 2.077 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 152 E C 2.041 178.697 176.600 0.094 0.000 0.989 152 E CA 1.496 57.945 56.400 0.081 0.000 0.800 152 E CB -0.890 28.845 29.700 0.057 0.000 0.746 152 E HN 0.251 nan 8.360 nan 0.000 0.452 153 Q N -0.890 118.976 119.800 0.111 0.000 2.112 153 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 153 Q C 2.039 178.054 176.000 0.025 0.000 0.987 153 Q CA 1.901 57.739 55.803 0.058 0.000 0.858 153 Q CB -0.347 28.410 28.738 0.031 0.000 0.905 153 Q HN 0.482 nan 8.270 nan 0.000 0.420 154 Y N 0.245 120.555 120.300 0.016 0.000 2.163 154 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 154 Y C 2.550 178.445 175.900 -0.008 0.000 1.136 154 Y CA 0.897 58.999 58.100 0.004 0.000 1.147 154 Y CB -0.440 38.017 38.460 -0.005 0.000 0.987 154 Y HN 0.150 nan 8.280 nan 0.000 0.509 155 A N -0.090 122.816 122.820 0.144 0.000 1.873 155 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 155 A C 2.106 179.714 177.584 0.039 0.000 1.193 155 A CA 2.228 54.302 52.037 0.062 0.000 0.629 155 A CB -0.920 18.105 19.000 0.042 0.000 0.826 155 A HN 0.419 nan 8.150 nan 0.000 0.447 156 Q N -0.295 119.530 119.800 0.042 0.000 2.061 156 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 156 Q C 2.128 178.151 176.000 0.038 0.000 0.984 156 Q CA 2.411 58.234 55.803 0.034 0.000 0.846 156 Q CB -0.781 27.977 28.738 0.033 0.000 0.902 156 Q HN 0.596 nan 8.270 nan 0.000 0.421 157 A N 0.004 122.842 122.820 0.029 0.000 1.902 157 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 157 A C 2.268 179.865 177.584 0.022 0.000 1.181 157 A CA 1.924 53.992 52.037 0.051 0.000 0.623 157 A CB -1.071 17.936 19.000 0.012 0.000 0.818 157 A HN 0.483 nan 8.150 nan 0.000 0.443 158 A N -0.258 122.552 122.820 -0.015 0.000 1.902 158 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 158 A C 2.171 179.726 177.584 -0.048 0.000 1.181 158 A CA 1.498 53.496 52.037 -0.066 0.000 0.623 158 A CB -0.600 18.371 19.000 -0.047 0.000 0.818 158 A HN 0.471 nan 8.150 nan 0.000 0.443 159 L N -0.694 120.525 121.223 -0.007 0.000 2.083 159 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 159 L C 2.800 179.691 176.870 0.035 0.000 1.083 159 L CA 1.748 56.592 54.840 0.007 0.000 0.752 159 L CB -0.766 41.301 42.059 0.014 0.000 0.899 159 L HN 0.381 nan 8.230 nan 0.000 0.433 160 T N -0.188 114.408 114.554 0.070 0.000 2.708 160 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 160 T C 1.996 176.812 174.700 0.194 0.000 1.037 160 T CA 1.345 63.532 62.100 0.145 0.000 1.146 160 T CB -0.267 68.727 68.868 0.210 0.000 0.865 160 T HN 0.461 nan 8.240 nan 0.000 0.435 161 A N 1.025 123.883 122.820 0.063 0.000 1.908 161 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 161 A C 2.605 180.248 177.584 0.099 0.000 1.181 161 A CA 1.484 53.456 52.037 -0.108 0.000 0.627 161 A CB -1.108 17.479 19.000 -0.688 0.000 0.818 161 A HN 0.352 nan 8.150 nan 0.000 0.445 162 V N 1.053 120.978 119.914 0.018 0.000 2.332 162 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 162 V C 3.007 179.112 176.094 0.018 0.000 1.055 162 V CA 2.456 64.763 62.300 0.012 0.000 1.038 162 V CB -0.996 30.817 31.823 -0.018 0.000 0.651 162 V HN 0.841 nan 8.190 nan 0.000 0.450 163 S N 0.118 115.843 115.700 0.042 0.000 2.419 163 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 163 S C 1.607 176.228 174.600 0.034 0.000 1.016 163 S CA 1.579 59.800 58.200 0.035 0.000 0.974 163 S CB -0.515 62.714 63.200 0.048 0.000 0.786 163 S HN 0.760 nan 8.310 nan 0.000 0.492 164 E N 0.775 121.028 120.200 0.088 0.000 2.502 164 E HA 0.269 4.619 4.350 -0.000 0.000 0.194 164 E C 1.195 177.665 176.600 -0.216 0.000 1.062 164 E CA 0.228 56.657 56.400 0.048 0.000 0.867 164 E CB -0.142 29.743 29.700 0.308 0.000 0.888 164 E HN 0.757 nan 8.360 nan 0.000 0.510 165 G N 0.711 109.380 108.800 -0.219 0.000 2.168 165 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.197 165 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.197 165 G C -0.378 174.278 174.900 -0.405 0.000 0.997 165 G CA -0.554 44.360 45.100 -0.311 0.000 0.658 165 G HN 0.181 nan 8.290 nan 0.000 0.513 166 Y N 1.954 122.216 120.300 -0.064 0.000 2.393 166 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 166 Y C 1.095 176.926 175.900 -0.114 0.000 1.029 166 Y CA -0.425 57.614 58.100 -0.102 0.000 1.239 166 Y CB 1.064 39.416 38.460 -0.178 0.000 1.170 166 Y HN 0.227 nan 8.280 nan 0.000 0.515 167 D N 0.664 121.077 120.400 0.021 0.000 2.424 167 D HA 0.418 5.058 4.640 -0.000 0.000 0.220 167 D C -0.253 175.982 176.300 -0.109 0.000 1.150 167 D CA -0.124 53.845 54.000 -0.052 0.000 0.831 167 D CB 0.087 40.846 40.800 -0.068 0.000 0.981 167 D HN 0.400 nan 8.370 nan 0.000 0.500 168 A N 0.185 122.958 122.820 -0.077 0.000 2.574 168 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 168 A C -1.175 176.326 177.584 -0.140 0.000 1.062 168 A CA -0.985 50.947 52.037 -0.175 0.000 0.686 168 A CB 1.221 20.084 19.000 -0.227 0.000 1.285 168 A HN 0.310 nan 8.150 nan 0.000 0.403 169 I N -1.397 119.038 120.570 -0.224 0.000 2.934 169 I HA 0.878 5.048 4.170 -0.000 0.000 0.306 169 I C -0.762 175.184 176.117 -0.285 0.000 1.110 169 I CA -0.768 60.397 61.300 -0.225 0.000 1.019 169 I CB 2.230 40.092 38.000 -0.230 0.000 1.227 169 I HN 0.669 nan 8.210 nan 0.000 0.434 170 K N 2.899 123.181 120.400 -0.196 0.000 2.426 170 K HA 0.885 5.204 4.320 -0.000 0.000 0.251 170 K C -2.105 174.455 176.600 -0.066 0.000 0.941 170 K CA -0.902 55.262 56.287 -0.204 0.000 0.808 170 K CB 2.584 34.940 32.500 -0.240 0.000 1.265 170 K HN 0.752 nan 8.250 nan 0.000 0.432 171 V N 2.341 122.241 119.914 -0.025 0.000 3.000 171 V HA 0.286 4.406 4.120 -0.000 0.000 0.300 171 V C -2.074 174.082 176.094 0.104 0.000 1.251 171 V CA -0.723 61.613 62.300 0.060 0.000 0.972 171 V CB 2.051 33.938 31.823 0.107 0.000 1.065 171 V HN 0.961 nan 8.190 nan 0.000 0.431 172 D N 3.670 124.174 120.400 0.174 0.000 2.412 172 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 172 D C 0.969 177.400 176.300 0.218 0.000 1.093 172 D CA 0.431 54.563 54.000 0.220 0.000 0.850 172 D CB 1.899 42.962 40.800 0.439 0.000 1.046 172 D HN 0.811 nan 8.370 nan 0.000 0.507 173 T N 0.119 114.725 114.554 0.087 0.000 3.086 173 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 173 T C 1.421 176.046 174.700 -0.124 0.000 1.074 173 T CA 0.040 62.098 62.100 -0.071 0.000 0.988 173 T CB 0.263 69.034 68.868 -0.161 0.000 0.988 173 T HN 0.146 nan 8.240 nan 0.000 0.530 174 V N 0.675 120.504 119.914 -0.142 0.000 3.085 174 V HA 0.391 4.511 4.120 -0.000 0.000 0.245 174 V C 2.878 178.885 176.094 -0.146 0.000 1.114 174 V CA 0.885 63.040 62.300 -0.242 0.000 1.108 174 V CB -0.443 31.087 31.823 -0.488 0.000 0.798 174 V HN 0.581 nan 8.190 nan 0.000 0.471 175 A N -0.717 122.031 122.820 -0.121 0.000 2.169 175 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 175 A C 1.197 178.597 177.584 -0.306 0.000 1.153 175 A CA 0.441 52.263 52.037 -0.357 0.000 0.756 175 A CB -0.304 18.276 19.000 -0.699 0.000 0.813 175 A HN 0.415 nan 8.150 nan 0.000 0.471 176 M N 2.083 121.725 119.600 0.069 0.000 2.144 176 M HA 0.292 4.772 4.480 -0.000 0.000 0.356 176 M C -0.184 176.169 176.300 0.088 0.000 1.217 176 M CA -1.074 54.369 55.300 0.238 0.000 1.087 176 M CB 0.674 33.524 32.600 0.416 0.000 1.609 176 M HN 0.427 nan 8.290 nan 0.000 0.467 177 D N 4.233 124.668 120.400 0.057 0.000 2.414 177 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 177 D C 0.759 177.047 176.300 -0.020 0.000 1.252 177 D CA -0.155 53.842 54.000 -0.004 0.000 0.999 177 D CB 0.394 41.187 40.800 -0.012 0.000 1.093 177 D HN 0.738 nan 8.370 nan 0.000 0.515 178 R N -0.420 119.982 120.500 -0.164 0.000 2.189 178 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 178 R C 0.949 177.139 176.300 -0.183 0.000 1.092 178 R CA 1.173 57.150 56.100 -0.205 0.000 0.989 178 R CB -0.901 29.221 30.300 -0.297 0.000 0.876 178 R HN 0.577 nan 8.270 nan 0.000 0.457 179 H N -0.295 118.817 119.070 0.070 0.000 2.539 179 H HA 0.255 4.811 4.556 -0.000 0.000 0.269 179 H C 0.817 176.197 175.328 0.086 0.000 0.980 179 H CA 0.205 56.293 56.048 0.067 0.000 1.152 179 H CB 0.964 30.756 29.762 0.051 0.000 1.407 179 H HN 0.559 nan 8.280 nan 0.000 0.564 180 G N 0.828 109.740 108.800 0.187 0.000 2.131 180 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 180 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 180 G C -0.510 174.518 174.900 0.215 0.000 0.990 180 G CA -0.486 44.731 45.100 0.194 0.000 0.671 180 G HN 0.313 nan 8.290 nan 0.000 0.521 181 N N 0.200 119.022 118.700 0.203 0.000 2.455 181 N HA 0.310 5.050 4.740 -0.000 0.000 0.280 181 N C -0.495 175.157 175.510 0.235 0.000 1.055 181 N CA -0.251 52.915 53.050 0.193 0.000 0.961 181 N CB 1.277 39.842 38.487 0.130 0.000 1.121 181 N HN 0.410 nan 8.380 nan 0.000 0.476 182 W N 3.322 124.653 121.300 0.052 0.000 2.314 182 W HA 0.109 4.769 4.660 -0.000 0.000 0.310 182 W C 0.130 176.614 176.519 -0.058 0.000 1.075 182 W CA -0.383 56.993 57.345 0.053 0.000 1.253 182 W CB 0.191 29.729 29.460 0.130 0.000 1.238 182 W HN 0.657 nan 8.180 nan 0.000 0.440 183 N N 3.625 121.867 118.700 -0.763 0.000 2.727 183 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 183 N C -0.086 175.136 175.510 -0.480 0.000 1.040 183 N CA 1.347 53.845 53.050 -0.919 0.000 0.712 183 N CB -1.123 36.448 38.487 -1.526 0.000 0.912 183 N HN 0.733 nan 8.380 nan 0.000 0.545 184 Q N -1.087 118.546 119.800 -0.280 0.000 2.164 184 Q HA 0.110 4.450 4.340 -0.000 0.000 0.226 184 Q C -0.185 175.741 176.000 -0.124 0.000 0.813 184 Q CA -0.139 55.569 55.803 -0.158 0.000 0.978 184 Q CB 0.507 29.205 28.738 -0.067 0.000 1.149 184 Q HN 0.707 nan 8.270 nan 0.000 0.489 185 Q N 0.145 119.854 119.800 -0.151 0.000 2.235 185 Q HA 0.337 4.677 4.340 -0.000 0.000 0.256 185 Q C -0.532 175.400 176.000 -0.114 0.000 0.951 185 Q CA -0.840 54.900 55.803 -0.105 0.000 0.890 185 Q CB 0.881 29.567 28.738 -0.086 0.000 1.279 185 Q HN -0.169 nan 8.270 nan 0.000 0.444 186 N N 2.331 120.987 118.700 -0.074 0.000 2.406 186 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 186 N C -0.548 174.933 175.510 -0.048 0.000 1.203 186 N CA 0.060 53.075 53.050 -0.058 0.000 0.945 186 N CB 0.243 38.709 38.487 -0.036 0.000 1.165 186 N HN 0.705 nan 8.380 nan 0.000 0.485 187 L N 2.167 123.362 121.223 -0.047 0.000 2.791 187 L HA 0.281 4.621 4.340 -0.000 0.000 0.239 187 L C 0.031 176.903 176.870 0.003 0.000 1.203 187 L CA -0.289 54.535 54.840 -0.026 0.000 1.002 187 L CB -0.368 41.673 42.059 -0.029 0.000 1.295 187 L HN 0.421 nan 8.230 nan 0.000 0.504 188 N N 1.111 119.813 118.700 0.003 0.000 2.473 188 N HA 0.570 5.310 4.740 -0.000 0.000 0.291 188 N C 0.509 176.027 175.510 0.013 0.000 1.083 188 N CA 0.555 53.614 53.050 0.014 0.000 0.951 188 N CB 1.980 40.474 38.487 0.012 0.000 1.164 188 N HN 0.218 nan 8.380 nan 0.000 0.480 189 G N 1.537 110.349 108.800 0.020 0.000 2.728 189 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.294 189 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.294 189 G C -3.023 171.891 174.900 0.023 0.000 1.342 189 G CA -1.049 44.062 45.100 0.019 0.000 0.866 189 G HN 0.455 nan 8.290 nan 0.000 0.534 190 P HA 0.485 nan 4.420 nan 0.000 0.271 190 P C -0.145 177.166 177.300 0.018 0.000 1.216 190 P CA 0.088 63.202 63.100 0.022 0.000 0.771 190 P CB 0.697 32.407 31.700 0.017 0.000 0.864 191 L N 2.178 123.414 121.223 0.023 0.000 2.342 191 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 191 L C 0.771 177.650 176.870 0.016 0.000 1.008 191 L CA -0.817 54.033 54.840 0.017 0.000 0.818 191 L CB 1.792 43.863 42.059 0.020 0.000 1.296 191 L HN 0.234 nan 8.230 nan 0.000 0.427 192 T N -0.364 114.196 114.554 0.010 0.000 2.932 192 T HA -0.072 4.278 4.350 -0.000 0.000 0.312 192 T C 0.854 175.562 174.700 0.012 0.000 1.071 192 T CA -0.042 62.063 62.100 0.008 0.000 1.128 192 T CB 0.988 69.859 68.868 0.005 0.000 0.984 192 T HN 0.731 nan 8.240 nan 0.000 0.549 193 D N 1.657 122.063 120.400 0.010 0.000 2.149 193 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 193 D C 2.040 178.352 176.300 0.020 0.000 0.990 193 D CA 1.499 55.507 54.000 0.013 0.000 0.839 193 D CB 0.034 40.834 40.800 -0.001 0.000 0.948 193 D HN 0.716 nan 8.370 nan 0.000 0.460 194 K N 0.345 120.752 120.400 0.013 0.000 2.097 194 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 194 K C 2.203 178.809 176.600 0.010 0.000 1.049 194 K CA 1.411 57.706 56.287 0.012 0.000 0.933 194 K CB -0.528 31.975 32.500 0.005 0.000 0.717 194 K HN 0.271 nan 8.250 nan 0.000 0.442 195 I N 1.321 121.893 120.570 0.004 0.000 2.226 195 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 195 I C 2.253 178.366 176.117 -0.006 0.000 1.100 195 I CA 1.315 62.608 61.300 -0.012 0.000 1.374 195 I CB -0.227 37.763 38.000 -0.017 0.000 1.057 195 I HN 0.138 nan 8.210 nan 0.000 0.413 196 L N -0.316 120.931 121.223 0.040 0.000 2.463 196 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 196 L C 2.515 179.503 176.870 0.197 0.000 1.088 196 L CA 0.080 54.987 54.840 0.113 0.000 0.849 196 L CB -0.233 41.949 42.059 0.205 0.000 1.012 196 L HN 0.106 nan 8.230 nan 0.000 0.468 197 R N 1.011 121.586 120.500 0.124 0.000 2.081 197 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 197 R C 2.109 178.502 176.300 0.155 0.000 1.131 197 R CA 1.542 57.726 56.100 0.139 0.000 0.960 197 R CB -0.619 29.723 30.300 0.069 0.000 0.856 197 R HN 0.163 nan 8.270 nan 0.000 0.436 198 L N 0.187 121.455 121.223 0.075 0.000 1.989 198 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 198 L C 2.161 179.034 176.870 0.004 0.000 1.071 198 L CA 2.547 57.400 54.840 0.022 0.000 0.749 198 L CB -1.412 40.635 42.059 -0.021 0.000 0.890 198 L HN 0.340 nan 8.230 nan 0.000 0.431 199 G N -1.703 107.112 108.800 0.024 0.000 2.513 199 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.219 199 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.219 199 G C 1.636 176.683 174.900 0.245 0.000 1.160 199 G CA 1.282 46.417 45.100 0.058 0.000 0.767 199 G HN 0.584 nan 8.290 nan 0.000 0.571 200 Y N 1.721 122.172 120.300 0.251 0.000 2.200 200 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 200 Y C 2.468 178.375 175.900 0.012 0.000 1.137 200 Y CA 1.990 60.158 58.100 0.112 0.000 1.163 200 Y CB -0.133 38.352 38.460 0.042 0.000 0.988 200 Y HN 0.181 nan 8.280 nan 0.000 0.518 201 D N 0.098 120.503 120.400 0.008 0.000 2.123 201 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 201 D C 2.235 178.421 176.300 -0.190 0.000 0.992 201 D CA 1.521 55.464 54.000 -0.095 0.000 0.833 201 D CB -0.255 40.562 40.800 0.029 0.000 0.954 201 D HN 0.400 nan 8.370 nan 0.000 0.455 202 R N -0.285 120.092 120.500 -0.205 0.000 2.091 202 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 202 R C 2.225 178.375 176.300 -0.249 0.000 1.136 202 R CA 1.190 57.102 56.100 -0.312 0.000 0.959 202 R CB -0.257 29.627 30.300 -0.695 0.000 0.856 202 R HN 0.131 nan 8.270 nan 0.000 0.437 203 M N 0.284 119.740 119.600 -0.240 0.000 2.132 203 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 203 M C 2.094 178.232 176.300 -0.270 0.000 1.065 203 M CA 1.706 56.886 55.300 -0.200 0.000 1.122 203 M CB -0.113 32.397 32.600 -0.151 0.000 1.365 203 M HN 0.159 nan 8.290 nan 0.000 0.411 204 A N -0.311 122.236 122.820 -0.455 0.000 1.969 204 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 204 A C 2.322 179.779 177.584 -0.211 0.000 1.169 204 A CA 1.750 53.538 52.037 -0.416 0.000 0.635 204 A CB -1.304 17.312 19.000 -0.639 0.000 0.810 204 A HN 0.607 nan 8.150 nan 0.000 0.445 205 A N 0.150 122.869 122.820 -0.168 0.000 1.902 205 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 205 A C 2.100 179.653 177.584 -0.053 0.000 1.181 205 A CA 1.543 53.532 52.037 -0.079 0.000 0.623 205 A CB -0.603 18.373 19.000 -0.039 0.000 0.818 205 A HN 0.501 nan 8.150 nan 0.000 0.443 206 I N -0.933 119.603 120.570 -0.055 0.000 2.142 206 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 206 I C 2.682 178.763 176.117 -0.061 0.000 1.078 206 I CA 1.864 63.142 61.300 -0.036 0.000 1.343 206 I CB -0.287 37.697 38.000 -0.026 0.000 1.046 206 I HN 0.328 nan 8.210 nan 0.000 0.405 207 R N 1.494 121.941 120.500 -0.088 0.000 2.081 207 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 207 R C 1.780 178.041 176.300 -0.065 0.000 1.131 207 R CA 1.927 57.977 56.100 -0.084 0.000 0.960 207 R CB -0.766 29.474 30.300 -0.101 0.000 0.856 207 R HN 0.294 nan 8.270 nan 0.000 0.436 208 D N 0.093 120.455 120.400 -0.064 0.000 2.149 208 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 208 D C 1.645 177.925 176.300 -0.033 0.000 0.990 208 D CA 1.809 55.783 54.000 -0.044 0.000 0.839 208 D CB -0.316 40.460 40.800 -0.041 0.000 0.948 208 D HN 0.439 nan 8.370 nan 0.000 0.460 209 A N 0.520 123.321 122.820 -0.031 0.000 1.929 209 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 209 A C 2.353 179.921 177.584 -0.027 0.000 1.176 209 A CA 1.685 53.709 52.037 -0.022 0.000 0.628 209 A CB -0.348 18.644 19.000 -0.012 0.000 0.816 209 A HN 0.243 nan 8.150 nan 0.000 0.444 210 V N -3.892 115.999 119.914 -0.038 0.000 3.471 210 V HA 0.530 4.650 4.120 -0.000 0.000 0.258 210 V C 1.220 177.287 176.094 -0.045 0.000 1.192 210 V CA 0.444 62.717 62.300 -0.044 0.000 1.116 210 V CB -1.249 30.539 31.823 -0.059 0.000 0.792 210 V HN 1.658 nan 8.190 nan 0.000 0.459 211 G N 1.540 110.314 108.800 -0.043 0.000 2.741 211 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.222 211 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.222 211 G C -1.240 173.632 174.900 -0.048 0.000 1.364 211 G CA -0.004 45.072 45.100 -0.040 0.000 0.866 211 G HN 0.379 nan 8.290 nan 0.000 0.555 212 P HA 0.139 nan 4.420 nan 0.000 0.231 212 P C 0.470 177.740 177.300 -0.050 0.000 1.168 212 P CA 1.412 64.487 63.100 -0.041 0.000 0.779 212 P CB 0.216 31.898 31.700 -0.029 0.000 0.844 213 D N -0.571 119.796 120.400 -0.054 0.000 2.363 213 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 213 D C 0.106 176.352 176.300 -0.089 0.000 1.093 213 D CA 0.091 54.054 54.000 -0.061 0.000 0.837 213 D CB 0.797 41.569 40.800 -0.046 0.000 0.948 213 D HN 0.029 nan 8.370 nan 0.000 0.507 214 V N 1.990 121.844 119.914 -0.100 0.000 2.370 214 V HA 0.141 4.261 4.120 -0.000 0.000 0.283 214 V C 0.117 176.101 176.094 -0.184 0.000 1.023 214 V CA -0.892 61.327 62.300 -0.134 0.000 0.857 214 V CB 2.101 33.860 31.823 -0.107 0.000 0.985 214 V HN -0.072 nan 8.190 nan 0.000 0.443 215 D N 4.713 124.938 120.400 -0.292 0.000 2.345 215 D HA 0.419 5.059 4.640 -0.000 0.000 0.247 215 D C -0.282 175.821 176.300 -0.328 0.000 1.108 215 D CA 0.234 53.992 54.000 -0.404 0.000 0.894 215 D CB 2.000 42.233 40.800 -0.945 0.000 1.203 215 D HN 0.326 nan 8.370 nan 0.000 0.430 216 I N 2.636 123.068 120.570 -0.231 0.000 2.389 216 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 216 I C -0.002 175.994 176.117 -0.202 0.000 0.999 216 I CA -0.677 60.502 61.300 -0.202 0.000 1.129 216 I CB 1.468 39.388 38.000 -0.134 0.000 1.288 216 I HN 0.067 nan 8.210 nan 0.000 0.444 217 I N 5.557 125.939 120.570 -0.312 0.000 2.331 217 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 217 I C 0.437 176.460 176.117 -0.157 0.000 0.998 217 I CA -0.352 60.737 61.300 -0.353 0.000 1.267 217 I CB 1.617 39.202 38.000 -0.692 0.000 1.386 217 I HN 0.600 nan 8.210 nan 0.000 0.476 218 A N 5.413 128.227 122.820 -0.009 0.000 2.252 218 A HA 0.500 4.820 4.320 -0.000 0.000 0.309 218 A C -0.284 177.396 177.584 0.160 0.000 1.285 218 A CA -0.360 51.765 52.037 0.146 0.000 0.900 218 A CB 0.395 19.564 19.000 0.281 0.000 1.157 218 A HN 0.724 nan 8.150 nan 0.000 0.536 219 E N 2.874 123.113 120.200 0.066 0.000 2.166 219 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 219 E C 0.096 176.652 176.600 -0.074 0.000 0.941 219 E CA -0.488 55.872 56.400 -0.067 0.000 0.784 219 E CB 0.791 30.395 29.700 -0.160 0.000 1.115 219 E HN 0.475 nan 8.360 nan 0.000 0.399 220 M N 2.218 121.711 119.600 -0.178 0.000 2.304 220 M HA 0.150 4.630 4.480 -0.000 0.000 0.281 220 M C -0.075 176.054 176.300 -0.285 0.000 1.014 220 M CA 0.152 55.360 55.300 -0.153 0.000 1.054 220 M CB -1.098 31.405 32.600 -0.161 0.000 1.551 220 M HN 0.851 nan 8.290 nan 0.000 0.548 221 H N 0.938 119.773 119.070 -0.391 0.000 3.010 221 H HA -0.172 4.384 4.556 -0.000 0.000 0.272 221 H C 0.903 175.847 175.328 -0.639 0.000 1.151 221 H CA 0.732 56.391 56.048 -0.648 0.000 1.159 221 H CB -1.704 27.210 29.762 -1.413 0.000 1.295 221 H HN 0.591 nan 8.280 nan 0.000 0.344 222 A N -1.203 121.456 122.820 -0.268 0.000 2.799 222 A HA -0.287 4.033 4.320 -0.000 0.000 0.287 222 A C 1.186 178.786 177.584 0.027 0.000 1.484 222 A CA 1.496 53.463 52.037 -0.116 0.000 0.813 222 A CB -2.212 16.749 19.000 -0.065 0.000 1.009 222 A HN 0.448 nan 8.150 nan 0.000 0.545 223 F N 0.529 120.482 119.950 0.006 0.000 2.512 223 F HA 0.091 4.618 4.527 -0.000 0.000 0.296 223 F C 1.939 177.708 175.800 -0.051 0.000 1.110 223 F CA 1.145 59.120 58.000 -0.043 0.000 1.446 223 F CB -0.862 38.073 39.000 -0.108 0.000 1.092 223 F HN 0.495 nan 8.300 nan 0.000 0.554 224 T N -0.829 113.794 114.554 0.115 0.000 2.874 224 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 224 T C -0.088 174.641 174.700 0.047 0.000 0.994 224 T CA -0.825 61.312 62.100 0.060 0.000 1.015 224 T CB 1.800 70.694 68.868 0.044 0.000 1.028 224 T HN 0.089 nan 8.240 nan 0.000 0.523 225 D N -0.350 120.076 120.400 0.043 0.000 2.595 225 D HA 0.284 4.924 4.640 -0.000 0.000 0.268 225 D C 1.241 177.566 176.300 0.041 0.000 1.181 225 D CA -0.722 53.299 54.000 0.036 0.000 1.085 225 D CB -0.292 40.527 40.800 0.032 0.000 1.186 225 D HN 0.397 nan 8.370 nan 0.000 0.621 226 T N -0.546 114.030 114.554 0.038 0.000 2.684 226 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 226 T C 1.789 176.524 174.700 0.059 0.000 1.036 226 T CA 2.477 64.605 62.100 0.045 0.000 1.148 226 T CB -0.661 68.228 68.868 0.035 0.000 0.863 226 T HN 0.516 nan 8.240 nan 0.000 0.436 227 T N 2.261 116.845 114.554 0.050 0.000 2.708 227 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 227 T C 2.528 177.271 174.700 0.072 0.000 1.037 227 T CA 1.690 63.821 62.100 0.052 0.000 1.146 227 T CB -0.486 68.404 68.868 0.037 0.000 0.865 227 T HN 0.614 nan 8.240 nan 0.000 0.435 228 S N 1.953 117.698 115.700 0.075 0.000 2.406 228 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 228 S C 2.432 177.132 174.600 0.166 0.000 1.020 228 S CA 0.781 59.040 58.200 0.099 0.000 0.965 228 S CB -0.593 62.647 63.200 0.067 0.000 0.798 228 S HN 0.490 nan 8.310 nan 0.000 0.488 229 A N 1.962 124.879 122.820 0.162 0.000 1.933 229 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 229 A C 2.186 179.966 177.584 0.327 0.000 1.175 229 A CA 1.393 53.585 52.037 0.259 0.000 0.628 229 A CB -0.762 18.320 19.000 0.136 0.000 0.814 229 A HN 0.571 nan 8.150 nan 0.000 0.444 230 I N -1.091 119.597 120.570 0.197 0.000 2.286 230 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 230 I C 2.768 178.950 176.117 0.109 0.000 1.104 230 I CA 1.498 62.883 61.300 0.143 0.000 1.397 230 I CB -0.301 37.752 38.000 0.089 0.000 1.072 230 I HN 0.489 nan 8.210 nan 0.000 0.417 231 Q N 0.547 120.419 119.800 0.120 0.000 2.061 231 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 231 Q C 2.252 178.330 176.000 0.129 0.000 0.984 231 Q CA 2.070 57.932 55.803 0.099 0.000 0.846 231 Q CB -0.132 28.668 28.738 0.102 0.000 0.902 231 Q HN 0.430 nan 8.270 nan 0.000 0.421 232 F N 0.053 120.035 119.950 0.054 0.000 2.163 232 F HA 0.046 4.573 4.527 -0.000 0.000 0.297 232 F C 1.929 177.712 175.800 -0.029 0.000 1.094 232 F CA 1.666 59.696 58.000 0.051 0.000 1.290 232 F CB -0.676 38.395 39.000 0.119 0.000 1.017 232 F HN 0.128 nan 8.300 nan 0.000 0.483 233 G N 0.133 108.878 108.800 -0.092 0.000 2.422 233 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 233 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 233 G C 1.880 176.564 174.900 -0.361 0.000 1.146 233 G CA 0.592 45.397 45.100 -0.492 0.000 0.769 233 G HN 0.291 nan 8.290 nan 0.000 0.547 234 R N -0.567 119.820 120.500 -0.188 0.000 2.096 234 R HA 0.082 4.422 4.340 -0.000 0.000 0.235 234 R C 2.729 178.914 176.300 -0.192 0.000 1.127 234 R CA 1.200 57.209 56.100 -0.152 0.000 0.968 234 R CB -0.296 29.953 30.300 -0.083 0.000 0.861 234 R HN 0.377 nan 8.270 nan 0.000 0.440 235 M N 0.395 119.853 119.600 -0.236 0.000 2.117 235 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 235 M C 2.195 178.361 176.300 -0.223 0.000 1.065 235 M CA 1.610 56.747 55.300 -0.272 0.000 1.114 235 M CB -0.223 32.222 32.600 -0.259 0.000 1.361 235 M HN 0.205 nan 8.290 nan 0.000 0.408 236 I N -3.088 117.273 120.570 -0.349 0.000 3.793 236 I HA 0.066 4.236 4.170 -0.000 0.000 0.315 236 I C 1.447 177.439 176.117 -0.208 0.000 1.275 236 I CA 0.330 61.473 61.300 -0.261 0.000 1.214 236 I CB -0.450 37.241 38.000 -0.516 0.000 1.018 236 I HN 0.205 nan 8.210 nan 0.000 0.439 237 E N 2.519 122.594 120.200 -0.209 0.000 2.114 237 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 237 E C 1.853 178.397 176.600 -0.093 0.000 1.008 237 E CA 2.437 58.745 56.400 -0.154 0.000 0.810 237 E CB -0.113 29.509 29.700 -0.129 0.000 0.739 237 E HN 0.814 nan 8.360 nan 0.000 0.456 238 E N 0.318 120.483 120.200 -0.058 0.000 2.418 238 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 238 E C 1.595 178.181 176.600 -0.023 0.000 1.026 238 E CA 0.559 56.943 56.400 -0.027 0.000 0.862 238 E CB -0.124 29.576 29.700 -0.001 0.000 0.799 238 E HN 0.291 nan 8.360 nan 0.000 0.518 239 L N 0.620 121.818 121.223 -0.041 0.000 2.591 239 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 239 L C 0.913 177.745 176.870 -0.064 0.000 1.133 239 L CA 0.200 55.003 54.840 -0.063 0.000 0.880 239 L CB -0.311 41.682 42.059 -0.109 0.000 1.033 239 L HN 0.356 nan 8.230 nan 0.000 0.450 240 G N 1.754 110.522 108.800 -0.053 0.000 2.417 240 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.291 240 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.291 240 G C -0.160 174.725 174.900 -0.025 0.000 1.094 240 G CA -0.504 44.577 45.100 -0.032 0.000 1.146 240 G HN 0.101 nan 8.290 nan 0.000 0.519 241 I N 1.119 121.665 120.570 -0.040 0.000 2.371 241 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 241 I C 1.574 177.716 176.117 0.041 0.000 1.028 241 I CA -0.892 60.389 61.300 -0.032 0.000 1.345 241 I CB 0.670 38.614 38.000 -0.094 0.000 1.407 241 I HN 0.188 nan 8.210 nan 0.000 0.501 242 F N 7.959 127.814 119.950 -0.158 0.000 2.060 242 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 242 F C 0.446 176.236 175.800 -0.017 0.000 1.120 242 F CA 1.170 59.082 58.000 -0.148 0.000 1.205 242 F CB 0.047 38.859 39.000 -0.314 0.000 0.986 242 F HN 0.511 nan 8.300 nan 0.000 0.470 243 Y N -4.068 116.222 120.300 -0.018 0.000 2.670 243 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 243 Y C -1.834 174.118 175.900 0.088 0.000 1.185 243 Y CA -2.429 55.644 58.100 -0.045 0.000 1.053 243 Y CB 0.204 38.575 38.460 -0.148 0.000 1.298 243 Y HN -0.096 nan 8.280 nan 0.000 0.459 244 Y N 2.144 122.537 120.300 0.155 0.000 2.356 244 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 244 Y C -0.589 175.372 175.900 0.101 0.000 0.958 244 Y CA -1.827 56.323 58.100 0.084 0.000 1.196 244 Y CB 1.197 39.691 38.460 0.056 0.000 1.137 244 Y HN 0.854 nan 8.280 nan 0.000 0.485 245 E N 4.769 124.991 120.200 0.037 0.000 2.197 245 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 245 E C -0.518 175.956 176.600 -0.210 0.000 0.995 245 E CA -0.265 56.116 56.400 -0.030 0.000 0.808 245 E CB 0.563 30.295 29.700 0.053 0.000 1.093 245 E HN 0.760 nan 8.360 nan 0.000 0.394 246 E N 3.023 123.104 120.200 -0.199 0.000 2.228 246 E HA -0.168 4.182 4.350 -0.000 0.000 0.213 246 E C -1.813 174.621 176.600 -0.277 0.000 1.282 246 E CA 0.164 56.432 56.400 -0.221 0.000 0.707 246 E CB -0.524 29.059 29.700 -0.195 0.000 1.150 246 E HN 0.574 nan 8.360 nan 0.000 0.362 247 P HA -0.072 nan 4.420 nan 0.000 0.222 247 P C 0.649 177.850 177.300 -0.164 0.000 1.147 247 P CA 0.969 63.830 63.100 -0.398 0.000 0.790 247 P CB 0.431 31.814 31.700 -0.529 0.000 0.780 248 V N -0.414 119.429 119.914 -0.118 0.000 3.147 248 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 248 V C -0.358 175.708 176.094 -0.048 0.000 1.209 248 V CA -1.531 60.740 62.300 -0.048 0.000 1.023 248 V CB 2.244 34.063 31.823 -0.007 0.000 1.059 248 V HN -0.042 nan 8.190 nan 0.000 0.435 249 M N 5.041 124.629 119.600 -0.019 0.000 2.232 249 M HA 0.458 4.938 4.480 -0.000 0.000 0.321 249 M C -1.753 174.553 176.300 0.010 0.000 1.101 249 M CA -0.669 54.620 55.300 -0.019 0.000 1.181 249 M CB 0.421 33.024 32.600 0.006 0.000 1.432 249 M HN 0.454 nan 8.290 nan 0.000 0.457 250 P HA 0.108 nan 4.420 nan 0.000 0.249 250 P C 1.192 178.583 177.300 0.152 0.000 1.229 250 P CA 0.546 63.728 63.100 0.137 0.000 0.788 250 P CB 0.089 31.761 31.700 -0.048 0.000 1.072 251 L N -0.734 120.522 121.223 0.055 0.000 2.131 251 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 251 L C 1.122 177.996 176.870 0.006 0.000 1.092 251 L CA 1.026 55.882 54.840 0.026 0.000 0.759 251 L CB -0.608 41.460 42.059 0.015 0.000 0.903 251 L HN 0.077 nan 8.230 nan 0.000 0.435 252 N N -0.344 118.358 118.700 0.004 0.000 2.564 252 N HA 0.194 4.934 4.740 -0.000 0.000 0.248 252 N C -2.081 173.389 175.510 -0.066 0.000 0.986 252 N CA -2.164 50.863 53.050 -0.038 0.000 0.921 252 N CB 1.581 40.053 38.487 -0.024 0.000 1.136 252 N HN -0.240 nan 8.380 nan 0.000 0.509 253 P HA -0.053 nan 4.420 nan 0.000 0.223 253 P C 0.776 177.940 177.300 -0.228 0.000 1.144 253 P CA 0.837 63.674 63.100 -0.439 0.000 0.783 253 P CB 0.305 31.459 31.700 -0.910 0.000 0.771 254 A N -0.543 122.192 122.820 -0.142 0.000 2.019 254 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 254 A C 2.148 179.714 177.584 -0.029 0.000 1.164 254 A CA 1.299 53.288 52.037 -0.080 0.000 0.644 254 A CB -0.872 18.091 19.000 -0.061 0.000 0.805 254 A HN 0.099 nan 8.150 nan 0.000 0.449 255 Q N -1.184 118.610 119.800 -0.010 0.000 2.050 255 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 255 Q C 2.006 178.031 176.000 0.042 0.000 0.980 255 Q CA 1.769 57.583 55.803 0.019 0.000 0.840 255 Q CB -0.646 28.106 28.738 0.024 0.000 0.898 255 Q HN 0.669 nan 8.270 nan 0.000 0.424 256 M N 0.999 120.647 119.600 0.079 0.000 2.108 256 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 256 M C 1.864 178.213 176.300 0.082 0.000 1.066 256 M CA 1.548 56.916 55.300 0.114 0.000 1.107 256 M CB -0.155 32.612 32.600 0.278 0.000 1.356 256 M HN -0.057 nan 8.290 nan 0.000 0.406 257 K N -0.126 120.303 120.400 0.048 0.000 2.057 257 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 257 K C 2.016 178.633 176.600 0.028 0.000 1.049 257 K CA 1.939 58.242 56.287 0.026 0.000 0.931 257 K CB -0.570 31.923 32.500 -0.013 0.000 0.714 257 K HN 0.484 nan 8.250 nan 0.000 0.440 258 Q N -0.045 119.769 119.800 0.025 0.000 2.084 258 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 258 Q C 1.803 177.830 176.000 0.045 0.000 0.978 258 Q CA 1.871 57.691 55.803 0.028 0.000 0.844 258 Q CB -0.226 28.526 28.738 0.022 0.000 0.898 258 Q HN 0.154 nan 8.270 nan 0.000 0.426 259 V N 0.841 120.791 119.914 0.059 0.000 2.295 259 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 259 V C 2.345 178.494 176.094 0.092 0.000 1.049 259 V CA 1.809 64.162 62.300 0.089 0.000 1.024 259 V CB -1.463 30.422 31.823 0.102 0.000 0.648 259 V HN 0.540 nan 8.190 nan 0.000 0.447 260 A N 0.062 122.928 122.820 0.078 0.000 1.908 260 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 260 A C 1.974 179.586 177.584 0.047 0.000 1.181 260 A CA 2.218 54.296 52.037 0.068 0.000 0.627 260 A CB -0.686 18.348 19.000 0.057 0.000 0.818 260 A HN 0.548 nan 8.150 nan 0.000 0.445 261 D N -0.568 119.855 120.400 0.038 0.000 2.178 261 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 261 D C 1.509 177.823 176.300 0.022 0.000 0.974 261 D CA 1.006 55.021 54.000 0.025 0.000 0.841 261 D CB -0.007 40.804 40.800 0.019 0.000 0.953 261 D HN 0.292 nan 8.370 nan 0.000 0.478 262 K N -0.161 120.258 120.400 0.031 0.000 2.355 262 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 262 K C -0.109 176.503 176.600 0.019 0.000 1.039 262 K CA 0.006 56.308 56.287 0.024 0.000 1.075 262 K CB 1.872 34.390 32.500 0.030 0.000 0.870 262 K HN -0.027 nan 8.250 nan 0.000 0.540 263 V N 2.744 122.676 119.914 0.030 0.000 2.531 263 V HA 0.245 4.365 4.120 -0.000 0.000 0.301 263 V C -0.391 175.702 176.094 -0.002 0.000 1.034 263 V CA -0.923 61.381 62.300 0.008 0.000 0.865 263 V CB 1.810 33.666 31.823 0.055 0.000 0.995 263 V HN 0.092 nan 8.190 nan 0.000 0.424 264 N N 5.399 124.077 118.700 -0.036 0.000 3.209 264 N HA 0.452 5.191 4.740 -0.000 0.000 0.309 264 N C -0.715 174.769 175.510 -0.042 0.000 1.384 264 N CA 0.192 53.224 53.050 -0.030 0.000 1.173 264 N CB 0.376 38.843 38.487 -0.033 0.000 1.460 264 N HN 0.578 nan 8.380 nan 0.000 0.534 265 I N 0.273 120.825 120.570 -0.029 0.000 2.619 265 I HA 0.338 4.507 4.170 -0.000 0.000 0.292 265 I C -2.384 173.761 176.117 0.046 0.000 1.100 265 I CA -2.340 58.948 61.300 -0.019 0.000 1.043 265 I CB 2.677 40.624 38.000 -0.088 0.000 1.239 265 I HN -0.186 nan 8.210 nan 0.000 0.420 266 P HA 0.140 nan 4.420 nan 0.000 0.262 266 P C -0.840 176.521 177.300 0.101 0.000 1.182 266 P CA 0.148 63.271 63.100 0.038 0.000 0.761 266 P CB 0.359 32.051 31.700 -0.014 0.000 0.795 267 L N 1.983 123.248 121.223 0.069 0.000 2.379 267 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 267 L C 0.564 177.418 176.870 -0.028 0.000 1.084 267 L CA -0.766 54.117 54.840 0.072 0.000 0.802 267 L CB 1.172 43.262 42.059 0.051 0.000 1.175 267 L HN 0.356 nan 8.230 nan 0.000 0.448 268 A N 1.820 124.621 122.820 -0.032 0.000 2.401 268 A HA 0.972 5.292 4.320 -0.000 0.000 0.310 268 A C -0.845 176.671 177.584 -0.113 0.000 1.075 268 A CA -0.224 51.734 52.037 -0.131 0.000 0.746 268 A CB 1.929 20.813 19.000 -0.194 0.000 1.277 268 A HN 0.871 nan 8.150 nan 0.000 0.425 269 A N -0.440 122.294 122.820 -0.142 0.000 2.566 269 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 269 A C 0.161 177.662 177.584 -0.138 0.000 1.071 269 A CA 0.117 52.045 52.037 -0.183 0.000 0.658 269 A CB 0.472 19.278 19.000 -0.324 0.000 1.285 269 A HN 2.558 nan 8.150 nan 0.000 0.427 270 G N -0.615 108.088 108.800 -0.162 0.000 3.578 270 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.220 270 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.220 270 G C 0.638 175.509 174.900 -0.048 0.000 0.933 270 G CA 0.939 45.995 45.100 -0.074 0.000 0.847 270 G HN 1.218 nan 8.290 nan 0.000 0.612 271 E N 0.567 120.710 120.200 -0.094 0.000 2.265 271 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 271 E C 1.697 178.237 176.600 -0.100 0.000 0.996 271 E CA 0.520 56.833 56.400 -0.145 0.000 0.832 271 E CB -0.076 29.310 29.700 -0.523 0.000 0.756 271 E HN 0.404 nan 8.360 nan 0.000 0.491 272 R N 0.550 120.912 120.500 -0.231 0.000 2.633 272 R HA 0.410 4.750 4.340 -0.000 0.000 0.348 272 R C -0.483 175.254 176.300 -0.938 0.000 1.100 272 R CA -0.165 55.713 56.100 -0.370 0.000 1.068 272 R CB 0.526 30.730 30.300 -0.160 0.000 1.351 272 R HN 0.148 nan 8.270 nan 0.000 0.575 273 I N 0.849 120.843 120.570 -0.960 0.000 2.447 273 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 273 I C -1.138 174.530 176.117 -0.748 0.000 1.023 273 I CA -1.084 59.603 61.300 -1.022 0.000 1.083 273 I CB 1.499 38.815 38.000 -1.140 0.000 1.245 273 I HN -0.042 nan 8.210 nan 0.000 0.434 274 Y N 4.788 125.012 120.300 -0.127 0.000 2.376 274 Y HA 0.601 5.151 4.550 -0.000 0.000 0.340 274 Y C -0.659 175.354 175.900 0.187 0.000 0.965 274 Y CA -1.138 56.941 58.100 -0.036 0.000 1.078 274 Y CB 1.006 39.208 38.460 -0.431 0.000 1.193 274 Y HN 0.464 nan 8.280 nan 0.000 0.452 275 W N 0.260 121.924 121.300 0.605 0.000 3.078 275 W HA -0.218 4.442 4.660 -0.000 0.000 0.320 275 W C 1.167 177.996 176.519 0.518 0.000 0.239 275 W CA -1.417 56.294 57.345 0.609 0.000 0.459 275 W CB -0.433 29.529 29.460 0.836 0.000 2.859 275 W HN 0.724 nan 8.180 nan 0.000 0.416 276 R N -0.355 120.467 120.500 0.535 0.000 2.119 276 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 276 R C 2.103 178.533 176.300 0.217 0.000 1.146 276 R CA 2.693 58.890 56.100 0.160 0.000 0.962 276 R CB -0.369 29.738 30.300 -0.322 0.000 0.863 276 R HN 0.488 nan 8.270 nan 0.000 0.442 277 W N -0.393 121.131 121.300 0.372 0.000 2.374 277 W HA -0.058 4.602 4.660 0.000 0.000 0.288 277 W C 2.150 178.794 176.519 0.208 0.000 1.218 277 W CA 1.154 58.665 57.345 0.277 0.000 1.245 277 W CB -0.583 29.069 29.460 0.320 0.000 1.126 277 W HN 0.323 nan 8.180 nan 0.000 0.545 278 G N -1.021 108.050 108.800 0.452 0.000 2.403 278 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 278 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 278 G C 1.127 176.085 174.900 0.097 0.000 1.154 278 G CA 0.498 45.703 45.100 0.174 0.000 0.784 278 G HN 0.217 nan 8.290 nan 0.000 0.538 279 Y N 0.336 120.761 120.300 0.208 0.000 2.373 279 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 279 Y C 2.817 178.812 175.900 0.157 0.000 1.129 279 Y CA 0.980 59.191 58.100 0.184 0.000 1.226 279 Y CB -0.074 38.433 38.460 0.079 0.000 1.000 279 Y HN 0.056 nan 8.280 nan 0.000 0.549 280 R N 0.936 121.558 120.500 0.203 0.000 2.112 280 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 280 R C -0.822 175.456 176.300 -0.036 0.000 1.137 280 R CA 2.153 58.283 56.100 0.050 0.000 0.944 280 R CB -1.521 28.798 30.300 0.032 0.000 0.857 280 R HN 0.218 nan 8.270 nan 0.000 0.435 281 P HA -0.138 nan 4.420 nan 0.000 0.218 281 P C 0.962 178.061 177.300 -0.334 0.000 1.149 281 P CA 1.376 64.326 63.100 -0.250 0.000 0.817 281 P CB -0.231 31.225 31.700 -0.407 0.000 0.785 282 F N -0.717 119.172 119.950 -0.102 0.000 2.456 282 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 282 F C 2.495 178.212 175.800 -0.139 0.000 1.104 282 F CA 0.692 58.632 58.000 -0.101 0.000 1.435 282 F CB -1.006 37.940 39.000 -0.089 0.000 1.078 282 F HN -0.234 nan 8.300 nan 0.000 0.546 283 L N -0.407 120.774 121.223 -0.070 0.000 2.095 283 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 283 L C 2.231 178.784 176.870 -0.528 0.000 1.080 283 L CA 1.320 55.901 54.840 -0.432 0.000 0.759 283 L CB -0.571 41.041 42.059 -0.745 0.000 0.914 283 L HN 0.111 nan 8.230 nan 0.000 0.439 284 E N 0.556 120.544 120.200 -0.353 0.000 2.152 284 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 284 E C 1.467 178.008 176.600 -0.098 0.000 0.983 284 E CA 1.202 57.489 56.400 -0.188 0.000 0.818 284 E CB -0.116 29.516 29.700 -0.114 0.000 0.758 284 E HN 0.536 nan 8.360 nan 0.000 0.467 285 N N -0.074 118.558 118.700 -0.112 0.000 2.398 285 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 285 N C 1.110 176.602 175.510 -0.029 0.000 1.122 285 N CA 0.931 53.936 53.050 -0.075 0.000 0.866 285 N CB 0.468 38.884 38.487 -0.118 0.000 0.970 285 N HN 0.136 nan 8.380 nan 0.000 0.462 286 G N -0.128 108.661 108.800 -0.019 0.000 2.168 286 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.257 286 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.257 286 G C 0.966 175.889 174.900 0.038 0.000 0.997 286 G CA 0.932 46.044 45.100 0.021 0.000 0.708 286 G HN 0.735 nan 8.290 nan 0.000 0.520 287 S N -1.233 114.503 115.700 0.060 0.000 2.436 287 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 287 S C 1.087 175.735 174.600 0.080 0.000 1.014 287 S CA 0.463 58.714 58.200 0.085 0.000 0.950 287 S CB 0.242 63.521 63.200 0.132 0.000 0.784 287 S HN 0.529 nan 8.310 nan 0.000 0.504 288 L N 1.662 122.933 121.223 0.079 0.000 2.309 288 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 288 L C 0.681 177.551 176.870 0.000 0.000 1.036 288 L CA -0.506 54.349 54.840 0.024 0.000 0.806 288 L CB 1.854 43.918 42.059 0.009 0.000 1.220 288 L HN 0.135 nan 8.230 nan 0.000 0.429 289 S N 1.292 116.967 115.700 -0.043 0.000 2.475 289 S HA 0.135 4.604 4.470 -0.000 0.000 0.224 289 S C 0.340 174.860 174.600 -0.134 0.000 1.042 289 S CA 0.054 58.212 58.200 -0.069 0.000 0.935 289 S CB 0.617 63.771 63.200 -0.076 0.000 0.801 289 S HN 0.346 nan 8.310 nan 0.000 0.509 290 V N 3.451 123.232 119.914 -0.222 0.000 2.540 290 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 290 V C -0.518 175.447 176.094 -0.215 0.000 1.035 290 V CA -1.037 61.066 62.300 -0.327 0.000 0.873 290 V CB 1.580 32.939 31.823 -0.774 0.000 0.992 290 V HN 0.384 nan 8.190 nan 0.000 0.428 291 I N 2.054 122.544 120.570 -0.133 0.000 2.525 291 I HA 0.660 4.830 4.170 -0.000 0.000 0.301 291 I C -0.205 175.899 176.117 -0.023 0.000 0.992 291 I CA -0.362 60.914 61.300 -0.040 0.000 1.162 291 I CB 1.671 39.650 38.000 -0.035 0.000 1.332 291 I HN 0.616 nan 8.210 nan 0.000 0.458 292 Q N 4.504 124.344 119.800 0.066 0.000 2.719 292 Q HA 0.359 4.699 4.340 -0.000 0.000 0.376 292 Q C -2.552 173.565 176.000 0.194 0.000 0.856 292 Q CA -1.724 54.152 55.803 0.122 0.000 1.038 292 Q CB 0.733 29.552 28.738 0.136 0.000 1.418 292 Q HN 0.526 nan 8.270 nan 0.000 0.395 293 P HA -0.045 nan 4.420 nan 0.000 0.271 293 P C -0.513 176.940 177.300 0.255 0.000 1.216 293 P CA 0.074 63.320 63.100 0.243 0.000 0.776 293 P CB 1.030 32.814 31.700 0.140 0.000 0.881 294 D N 2.520 123.106 120.400 0.309 0.000 2.295 294 D HA 0.126 4.766 4.640 -0.000 0.000 0.248 294 D C 1.402 177.867 176.300 0.275 0.000 1.154 294 D CA -0.377 53.830 54.000 0.344 0.000 0.857 294 D CB 0.711 41.780 40.800 0.448 0.000 1.117 294 D HN 0.213 nan 8.370 nan 0.000 0.468 295 I N 2.382 123.080 120.570 0.214 0.000 2.361 295 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 295 I C 2.206 178.443 176.117 0.201 0.000 1.133 295 I CA 0.717 62.124 61.300 0.178 0.000 1.413 295 I CB 0.062 38.128 38.000 0.109 0.000 1.073 295 I HN 0.475 nan 8.210 nan 0.000 0.424 296 C N -0.259 119.162 119.300 0.203 0.000 2.539 296 C HA 0.026 4.486 4.460 -0.000 0.000 0.268 296 C C 2.522 177.618 174.990 0.178 0.000 1.395 296 C CA 0.744 59.870 59.018 0.180 0.000 1.757 296 C CB -1.082 26.755 27.740 0.162 0.000 1.851 296 C HN 0.505 nan 8.230 nan 0.000 0.545 297 T N -1.518 113.172 114.554 0.225 0.000 3.026 297 T HA 0.018 4.368 4.350 -0.000 0.000 0.245 297 T C 1.155 176.024 174.700 0.283 0.000 1.004 297 T CA 0.616 62.837 62.100 0.201 0.000 1.069 297 T CB -0.058 68.944 68.868 0.223 0.000 1.005 297 T HN 0.481 nan 8.240 nan 0.000 0.472 298 C N 1.907 121.452 119.300 0.407 0.000 2.688 298 C HA 0.698 5.158 4.460 -0.000 0.000 0.297 298 C C 1.929 177.347 174.990 0.714 0.000 1.308 298 C CA -0.311 59.057 59.018 0.583 0.000 1.726 298 C CB -1.044 27.026 27.740 0.550 0.000 1.982 298 C HN 0.830 nan 8.230 nan 0.000 0.604 299 G N -0.420 108.767 108.800 0.646 0.000 2.559 299 G HA2 0.399 4.359 3.960 -0.000 0.000 0.202 299 G HA3 0.399 4.359 3.960 -0.000 0.000 0.202 299 G C 0.393 175.641 174.900 0.581 0.000 0.992 299 G CA 0.115 45.688 45.100 0.789 0.000 0.764 299 G HN 1.447 nan 8.290 nan 0.000 0.525 300 G N -0.589 108.436 108.800 0.374 0.000 2.660 300 G HA2 0.003 3.963 3.960 -0.000 0.000 0.247 300 G HA3 0.003 3.963 3.960 -0.000 0.000 0.247 300 G C 0.829 175.801 174.900 0.120 0.000 1.328 300 G CA -0.023 45.234 45.100 0.263 0.000 0.884 300 G HN 0.895 nan 8.290 nan 0.000 0.531 301 I N 0.443 121.005 120.570 -0.014 0.000 2.202 301 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 301 I C 3.090 179.030 176.117 -0.295 0.000 1.091 301 I CA 2.219 63.325 61.300 -0.323 0.000 1.368 301 I CB -0.627 36.846 38.000 -0.877 0.000 1.058 301 I HN 0.680 nan 8.210 nan 0.000 0.410 302 T N -0.172 114.359 114.554 -0.039 0.000 2.684 302 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 302 T C 1.815 176.392 174.700 -0.206 0.000 1.036 302 T CA 1.922 64.047 62.100 0.042 0.000 1.148 302 T CB -0.214 68.747 68.868 0.155 0.000 0.863 302 T HN 0.310 nan 8.240 nan 0.000 0.436 303 E N 0.422 120.466 120.200 -0.260 0.000 2.122 303 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 303 E C 2.081 178.634 176.600 -0.078 0.000 0.977 303 E CA 0.413 56.635 56.400 -0.298 0.000 0.820 303 E CB -0.319 29.227 29.700 -0.255 0.000 0.770 303 E HN 0.219 nan 8.360 nan 0.000 0.462 304 V N 1.050 120.961 119.914 -0.007 0.000 2.515 304 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 304 V C 2.246 178.293 176.094 -0.078 0.000 1.058 304 V CA 1.720 64.016 62.300 -0.006 0.000 1.064 304 V CB -0.480 31.369 31.823 0.044 0.000 0.675 304 V HN 0.194 nan 8.190 nan 0.000 0.461 305 K N 1.172 121.500 120.400 -0.119 0.000 2.063 305 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 305 K C 2.027 178.569 176.600 -0.097 0.000 1.048 305 K CA 1.747 57.962 56.287 -0.121 0.000 0.928 305 K CB -0.316 32.091 32.500 -0.155 0.000 0.713 305 K HN 0.431 nan 8.250 nan 0.000 0.442 306 K N -0.029 120.305 120.400 -0.110 0.000 2.057 306 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 306 K C 2.194 178.738 176.600 -0.095 0.000 1.050 306 K CA 1.638 57.861 56.287 -0.106 0.000 0.935 306 K CB -0.301 32.104 32.500 -0.157 0.000 0.715 306 K HN 0.123 nan 8.250 nan 0.000 0.439 307 I N 1.216 121.724 120.570 -0.102 0.000 2.113 307 I HA -0.434 3.736 4.170 -0.000 0.000 0.242 307 I C 2.492 178.518 176.117 -0.151 0.000 1.064 307 I CA 1.317 62.524 61.300 -0.154 0.000 1.320 307 I CB -0.528 37.313 38.000 -0.266 0.000 1.028 307 I HN 0.269 nan 8.210 nan 0.000 0.406 308 C N 0.490 119.715 119.300 -0.123 0.000 2.425 308 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 308 C C 2.442 177.413 174.990 -0.032 0.000 1.280 308 C CA 0.689 59.657 59.018 -0.084 0.000 1.744 308 C CB -1.126 26.573 27.740 -0.068 0.000 1.989 308 C HN 0.538 nan 8.230 nan 0.000 0.491 309 D N 0.257 120.640 120.400 -0.029 0.000 2.117 309 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 309 D C 2.008 178.346 176.300 0.063 0.000 0.987 309 D CA 1.096 55.104 54.000 0.014 0.000 0.829 309 D CB -0.518 40.278 40.800 -0.007 0.000 0.961 309 D HN 0.483 nan 8.370 nan 0.000 0.460 310 M N 0.594 120.218 119.600 0.040 0.000 2.117 310 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 310 M C 2.035 178.454 176.300 0.198 0.000 1.065 310 M CA 1.538 56.895 55.300 0.095 0.000 1.114 310 M CB 0.072 32.706 32.600 0.058 0.000 1.361 310 M HN 0.001 nan 8.290 nan 0.000 0.408 311 A N -1.125 121.777 122.820 0.136 0.000 1.972 311 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 311 A C 1.775 179.497 177.584 0.229 0.000 1.169 311 A CA 2.073 54.217 52.037 0.178 0.000 0.635 311 A CB -1.166 17.858 19.000 0.039 0.000 0.810 311 A HN 0.714 nan 8.150 nan 0.000 0.446 312 H N -0.051 119.052 119.070 0.055 0.000 2.421 312 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 312 H C 1.793 177.114 175.328 -0.011 0.000 1.087 312 H CA 1.631 57.692 56.048 0.021 0.000 1.330 312 H CB -0.304 29.459 29.762 0.002 0.000 1.388 312 H HN 0.160 nan 8.280 nan 0.000 0.526 313 V N -0.201 119.677 119.914 -0.060 0.000 2.469 313 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 313 V C 1.084 176.909 176.094 -0.449 0.000 1.064 313 V CA 1.779 63.887 62.300 -0.320 0.000 1.066 313 V CB -0.715 30.853 31.823 -0.426 0.000 0.667 313 V HN 0.489 nan 8.190 nan 0.000 0.461 314 Y N -0.797 119.482 120.300 -0.035 0.000 2.658 314 Y HA 0.336 4.886 4.550 -0.000 0.000 0.276 314 Y C 0.623 176.508 175.900 -0.024 0.000 1.167 314 Y CA -0.751 57.336 58.100 -0.022 0.000 1.230 314 Y CB -0.234 38.230 38.460 0.007 0.000 1.144 314 Y HN 0.217 nan 8.280 nan 0.000 0.529 315 D N 0.391 120.814 120.400 0.038 0.000 2.723 315 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 315 D C -0.592 175.748 176.300 0.067 0.000 1.138 315 D CA 0.671 54.684 54.000 0.022 0.000 0.676 315 D CB -0.570 40.228 40.800 -0.002 0.000 1.069 315 D HN 0.159 nan 8.370 nan 0.000 0.430 316 K N 0.140 120.602 120.400 0.102 0.000 2.143 316 K HA 0.581 4.901 4.320 -0.000 0.000 0.272 316 K C 0.947 177.575 176.600 0.047 0.000 1.001 316 K CA -0.431 55.887 56.287 0.052 0.000 0.915 316 K CB 1.107 33.635 32.500 0.047 0.000 1.047 316 K HN 0.244 nan 8.250 nan 0.000 0.458 317 T N -2.512 112.028 114.554 -0.024 0.000 2.936 317 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 317 T C -0.057 174.596 174.700 -0.078 0.000 1.003 317 T CA -0.841 61.235 62.100 -0.039 0.000 1.005 317 T CB 1.222 70.043 68.868 -0.080 0.000 1.097 317 T HN 0.135 nan 8.240 nan 0.000 0.532 318 V N 1.914 121.800 119.914 -0.046 0.000 2.531 318 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 318 V C -0.433 175.679 176.094 0.029 0.000 1.034 318 V CA -0.767 61.530 62.300 -0.005 0.000 0.865 318 V CB 1.492 33.349 31.823 0.058 0.000 0.995 318 V HN 0.984 nan 8.190 nan 0.000 0.424 319 Q N 5.063 124.882 119.800 0.031 0.000 2.381 319 Q HA 0.362 4.702 4.340 -0.000 0.000 0.263 319 Q C -0.786 175.314 176.000 0.166 0.000 1.030 319 Q CA -0.754 55.137 55.803 0.146 0.000 0.772 319 Q CB 1.311 30.173 28.738 0.207 0.000 1.232 319 Q HN 0.611 nan 8.270 nan 0.000 0.476 320 I N 4.056 124.736 120.570 0.183 0.000 2.752 320 I HA -0.104 4.066 4.170 -0.000 0.000 0.289 320 I C 0.858 177.056 176.117 0.135 0.000 1.197 320 I CA 0.560 61.946 61.300 0.144 0.000 1.432 320 I CB -0.156 37.911 38.000 0.112 0.000 1.359 320 I HN 0.605 nan 8.210 nan 0.000 0.571 321 H N 6.718 125.859 119.070 0.117 0.000 2.722 321 H HA 0.360 4.916 4.556 -0.000 0.000 0.328 321 H C -1.361 174.059 175.328 0.153 0.000 1.067 321 H CA -0.240 55.898 56.048 0.150 0.000 1.447 321 H CB 1.149 31.026 29.762 0.191 0.000 1.469 321 H HN 0.291 nan 8.280 nan 0.000 0.544 322 V N 6.104 125.753 119.914 -0.442 0.000 2.447 322 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 322 V C -0.409 175.601 176.094 -0.140 0.000 1.021 322 V CA -0.664 61.531 62.300 -0.175 0.000 0.850 322 V CB 1.253 33.009 31.823 -0.111 0.000 1.005 322 V HN 0.898 nan 8.190 nan 0.000 0.426 323 C N 4.545 123.859 119.300 0.023 0.000 3.392 323 C HA 0.778 5.238 4.460 -0.000 0.000 0.217 323 C C 0.702 175.992 174.990 0.500 0.000 1.222 323 C CA 0.416 59.532 59.018 0.163 0.000 1.200 323 C CB -0.808 26.943 27.740 0.018 0.000 1.818 323 C HN 1.099 nan 8.230 nan 0.000 0.586 324 G N 0.835 109.951 108.800 0.527 0.000 2.933 324 G HA2 0.691 4.651 3.960 -0.000 0.000 0.203 324 G HA3 0.691 4.651 3.960 -0.000 0.000 0.203 324 G C 0.168 175.466 174.900 0.663 0.000 1.170 324 G CA 0.333 45.747 45.100 0.523 0.000 0.880 324 G HN 0.798 nan 8.290 nan 0.000 0.573 325 G N -0.564 108.506 108.800 0.451 0.000 2.543 325 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 325 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 325 G C -1.362 173.726 174.900 0.313 0.000 1.310 325 G CA -0.583 44.776 45.100 0.432 0.000 1.025 325 G HN 0.281 nan 8.290 nan 0.000 0.502 326 P HA -0.114 nan 4.420 nan 0.000 0.217 326 P C 1.858 179.281 177.300 0.205 0.000 1.148 326 P CA 0.896 64.129 63.100 0.223 0.000 0.834 326 P CB 0.124 31.944 31.700 0.201 0.000 0.783 327 I N -1.390 119.297 120.570 0.196 0.000 2.252 327 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 327 I C 2.466 178.684 176.117 0.169 0.000 1.102 327 I CA 1.476 62.885 61.300 0.182 0.000 1.385 327 I CB -0.674 37.438 38.000 0.186 0.000 1.064 327 I HN 0.025 nan 8.210 nan 0.000 0.414 328 S N 0.143 115.950 115.700 0.177 0.000 2.359 328 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 328 S C 2.085 176.765 174.600 0.134 0.000 1.035 328 S CA 2.333 60.632 58.200 0.164 0.000 1.018 328 S CB -0.301 63.015 63.200 0.193 0.000 0.876 328 S HN 0.415 nan 8.310 nan 0.000 0.448 329 T N 2.083 116.717 114.554 0.132 0.000 2.684 329 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 329 T C 2.052 176.737 174.700 -0.026 0.000 1.036 329 T CA 1.426 63.570 62.100 0.073 0.000 1.148 329 T CB -0.812 68.098 68.868 0.069 0.000 0.863 329 T HN 0.543 nan 8.240 nan 0.000 0.436 330 A N 1.599 124.424 122.820 0.008 0.000 1.873 330 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 330 A C 2.686 180.305 177.584 0.058 0.000 1.193 330 A CA 2.344 54.352 52.037 -0.047 0.000 0.629 330 A CB -1.277 17.773 19.000 0.083 0.000 0.826 330 A HN 0.530 nan 8.150 nan 0.000 0.447 331 V N -2.351 117.644 119.914 0.135 0.000 2.490 331 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 331 V C 2.502 178.647 176.094 0.085 0.000 1.061 331 V CA 1.926 64.315 62.300 0.149 0.000 1.064 331 V CB -1.511 30.371 31.823 0.098 0.000 0.670 331 V HN 0.589 nan 8.190 nan 0.000 0.461 332 A N 1.035 123.890 122.820 0.059 0.000 1.877 332 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 332 A C 2.260 179.838 177.584 -0.010 0.000 1.186 332 A CA 2.221 54.292 52.037 0.056 0.000 0.620 332 A CB -0.768 18.293 19.000 0.102 0.000 0.822 332 A HN 0.592 nan 8.150 nan 0.000 0.443 333 L N -1.208 119.934 121.223 -0.134 0.000 2.043 333 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 333 L C 2.724 179.409 176.870 -0.308 0.000 1.075 333 L CA 1.589 56.229 54.840 -0.334 0.000 0.752 333 L CB -0.921 40.804 42.059 -0.556 0.000 0.891 333 L HN 0.499 nan 8.230 nan 0.000 0.432 334 H N -1.091 117.897 119.070 -0.135 0.000 2.321 334 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 334 H C 2.239 177.524 175.328 -0.072 0.000 1.087 334 H CA 1.940 57.955 56.048 -0.055 0.000 1.319 334 H CB -0.145 29.607 29.762 -0.016 0.000 1.379 334 H HN 0.246 nan 8.280 nan 0.000 0.501 335 M N 1.338 120.957 119.600 0.032 0.000 2.080 335 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 335 M C 1.890 178.144 176.300 -0.077 0.000 1.068 335 M CA 1.677 56.957 55.300 -0.034 0.000 1.109 335 M CB -0.147 32.434 32.600 -0.032 0.000 1.342 335 M HN 0.150 nan 8.290 nan 0.000 0.405 336 E N -1.539 118.571 120.200 -0.151 0.000 2.268 336 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 336 E C 1.671 177.978 176.600 -0.487 0.000 0.995 336 E CA 1.459 57.634 56.400 -0.376 0.000 0.836 336 E CB -0.113 29.219 29.700 -0.613 0.000 0.763 336 E HN 0.554 nan 8.360 nan 0.000 0.491 337 T N 0.266 114.628 114.554 -0.320 0.000 2.896 337 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 337 T C 1.930 176.551 174.700 -0.132 0.000 1.050 337 T CA 0.984 62.919 62.100 -0.276 0.000 1.140 337 T CB 0.022 68.686 68.868 -0.339 0.000 0.877 337 T HN 0.220 nan 8.240 nan 0.000 0.457 338 A N 1.737 124.529 122.820 -0.046 0.000 1.898 338 A HA 0.266 4.586 4.320 -0.000 0.000 0.214 338 A C 1.233 178.806 177.584 -0.017 0.000 1.183 338 A CA 0.172 52.218 52.037 0.014 0.000 0.622 338 A CB -0.733 18.297 19.000 0.050 0.000 0.824 338 A HN 0.678 nan 8.150 nan 0.000 0.444 339 I N -2.301 118.247 120.570 -0.036 0.000 2.634 339 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 339 I C -1.507 174.588 176.117 -0.036 0.000 1.124 339 I CA -1.679 59.596 61.300 -0.041 0.000 1.417 339 I CB 0.513 38.496 38.000 -0.029 0.000 1.396 339 I HN -0.031 nan 8.210 nan 0.000 0.571 340 P HA -0.164 nan 4.420 nan 0.000 0.217 340 P C 0.256 177.511 177.300 -0.074 0.000 1.150 340 P CA 1.352 64.385 63.100 -0.112 0.000 0.832 340 P CB -0.257 31.299 31.700 -0.239 0.000 0.787 341 N N -0.226 118.396 118.700 -0.131 0.000 2.758 341 N HA 0.038 4.778 4.740 -0.000 0.000 0.293 341 N C -0.628 174.930 175.510 0.079 0.000 1.273 341 N CA -0.747 52.281 53.050 -0.037 0.000 1.022 341 N CB -1.073 37.378 38.487 -0.061 0.000 1.334 341 N HN 0.050 nan 8.380 nan 0.000 0.519 342 F N 0.406 120.347 119.950 -0.015 0.000 2.384 342 F HA 0.346 4.873 4.527 -0.000 0.000 0.338 342 F C 0.984 176.823 175.800 0.066 0.000 1.103 342 F CA -0.777 57.239 58.000 0.025 0.000 1.157 342 F CB 1.532 40.550 39.000 0.030 0.000 1.167 342 F HN -0.110 nan 8.300 nan 0.000 0.529 343 V N 6.743 126.207 119.914 -0.750 0.000 2.743 343 V HA 0.447 4.567 4.120 -0.000 0.000 0.237 343 V C -0.111 175.442 176.094 -0.901 0.000 1.113 343 V CA 0.705 62.646 62.300 -0.599 0.000 1.141 343 V CB 0.239 31.957 31.823 -0.175 0.000 0.873 343 V HN 0.735 nan 8.190 nan 0.000 0.486 344 I N -1.086 118.927 120.570 -0.928 0.000 2.882 344 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 344 I C -1.466 174.834 176.117 0.305 0.000 1.462 344 I CA -0.875 60.346 61.300 -0.131 0.000 1.000 344 I CB 2.132 40.310 38.000 0.296 0.000 1.340 344 I HN 0.449 nan 8.210 nan 0.000 0.462 345 H N 4.534 123.841 119.070 0.395 0.000 2.472 345 H HA 0.419 4.975 4.556 -0.000 0.000 0.338 345 H C -1.009 174.250 175.328 -0.115 0.000 1.133 345 H CA -0.396 55.819 56.048 0.277 0.000 1.216 345 H CB 1.568 31.519 29.762 0.314 0.000 1.497 345 H HN 0.523 nan 8.280 nan 0.000 0.500 346 E N 4.887 124.720 120.200 -0.610 0.000 2.167 346 E HA 0.244 4.594 4.350 -0.000 0.000 0.284 346 E C -1.484 174.849 176.600 -0.446 0.000 1.016 346 E CA -0.930 54.911 56.400 -0.932 0.000 0.817 346 E CB 0.700 30.052 29.700 -0.581 0.000 1.080 346 E HN 0.451 nan 8.360 nan 0.000 0.397 347 L N 6.387 127.391 121.223 -0.365 0.000 2.298 347 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 347 L C -0.924 175.909 176.870 -0.062 0.000 1.013 347 L CA -0.467 54.360 54.840 -0.021 0.000 0.824 347 L CB 1.036 43.168 42.059 0.122 0.000 1.221 347 L HN 0.610 nan 8.230 nan 0.000 0.418 348 H N 3.830 122.889 119.070 -0.018 0.000 2.505 348 H HA 0.248 4.804 4.556 -0.000 0.000 0.351 348 H C 0.456 175.706 175.328 -0.130 0.000 1.151 348 H CA -0.395 55.655 56.048 0.004 0.000 1.339 348 H CB 1.697 31.403 29.762 -0.094 0.000 1.483 348 H HN 0.636 nan 8.280 nan 0.000 0.558 349 R N 1.897 122.389 120.500 -0.014 0.000 2.081 349 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 349 R C 1.895 178.022 176.300 -0.288 0.000 1.131 349 R CA 1.669 57.493 56.100 -0.461 0.000 0.960 349 R CB -0.328 29.616 30.300 -0.594 0.000 0.856 349 R HN 0.709 nan 8.270 nan 0.000 0.436 350 Y N -1.185 119.023 120.300 -0.153 0.000 2.333 350 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 350 Y C 1.884 177.782 175.900 -0.003 0.000 1.144 350 Y CA 0.694 58.695 58.100 -0.164 0.000 1.228 350 Y CB -0.712 37.419 38.460 -0.547 0.000 0.985 350 Y HN 0.013 nan 8.280 nan 0.000 0.542 351 A N 1.139 123.427 122.820 -0.886 0.000 2.067 351 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 351 A C 2.045 179.571 177.584 -0.098 0.000 1.158 351 A CA 1.331 53.066 52.037 -0.504 0.000 0.661 351 A CB -0.964 17.762 19.000 -0.458 0.000 0.801 351 A HN 0.601 nan 8.150 nan 0.000 0.452 352 L N -0.647 120.516 121.223 -0.100 0.000 2.492 352 L HA 0.166 4.506 4.340 -0.000 0.000 0.223 352 L C 0.323 177.183 176.870 -0.016 0.000 1.132 352 L CA -0.075 54.743 54.840 -0.036 0.000 0.850 352 L CB -0.252 41.759 42.059 -0.080 0.000 0.966 352 L HN 0.250 nan 8.230 nan 0.000 0.454 353 L N -0.286 120.946 121.223 0.016 0.000 2.357 353 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 353 L C 1.511 178.382 176.870 0.001 0.000 1.080 353 L CA -0.443 54.410 54.840 0.022 0.000 0.803 353 L CB 1.173 43.287 42.059 0.091 0.000 1.174 353 L HN 0.041 nan 8.230 nan 0.000 0.443 354 E N 1.993 122.159 120.200 -0.057 0.000 2.086 354 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 354 E C -0.812 175.692 176.600 -0.161 0.000 1.012 354 E CA 1.674 58.021 56.400 -0.089 0.000 0.812 354 E CB -0.937 28.708 29.700 -0.091 0.000 0.743 354 E HN 0.617 nan 8.360 nan 0.000 0.453 355 P HA -0.093 nan 4.420 nan 0.000 0.222 355 P C 0.970 178.010 177.300 -0.433 0.000 1.147 355 P CA 1.126 63.874 63.100 -0.587 0.000 0.790 355 P CB 0.004 30.944 31.700 -1.267 0.000 0.780 356 N N -0.938 117.689 118.700 -0.122 0.000 2.197 356 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 356 N C 1.683 177.291 175.510 0.163 0.000 1.030 356 N CA 2.001 55.220 53.050 0.281 0.000 0.851 356 N CB -0.817 37.987 38.487 0.528 0.000 1.003 356 N HN 0.036 nan 8.380 nan 0.000 0.430 357 T N -1.280 113.326 114.554 0.088 0.000 2.857 357 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 357 T C 1.702 176.415 174.700 0.021 0.000 1.048 357 T CA 1.341 63.479 62.100 0.064 0.000 1.139 357 T CB -0.626 68.264 68.868 0.038 0.000 0.874 357 T HN 0.501 nan 8.240 nan 0.000 0.455 358 Q N 1.779 121.573 119.800 -0.011 0.000 2.364 358 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 358 Q C 2.110 178.097 176.000 -0.021 0.000 0.970 358 Q CA 1.659 57.441 55.803 -0.033 0.000 0.888 358 Q CB -0.980 27.726 28.738 -0.055 0.000 0.951 358 Q HN 0.726 nan 8.270 nan 0.000 0.469 359 T N -2.437 112.127 114.554 0.016 0.000 2.962 359 T HA 0.010 4.360 4.350 -0.000 0.000 0.270 359 T C 0.890 175.594 174.700 0.007 0.000 1.088 359 T CA 0.498 62.619 62.100 0.035 0.000 1.127 359 T CB -0.254 68.675 68.868 0.101 0.000 0.883 359 T HN 0.302 nan 8.240 nan 0.000 0.493 360 C N 0.493 119.786 119.300 -0.012 0.000 2.667 360 C HA 0.537 4.997 4.460 -0.000 0.000 0.323 360 C C 1.700 176.598 174.990 -0.154 0.000 1.214 360 C CA -1.057 57.924 59.018 -0.062 0.000 1.721 360 C CB 2.195 29.942 27.740 0.011 0.000 2.275 360 C HN 0.380 nan 8.230 nan 0.000 0.491 361 K N -0.195 120.027 120.400 -0.296 0.000 2.155 361 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 361 K C -0.580 175.598 176.600 -0.703 0.000 1.052 361 K CA 1.507 57.452 56.287 -0.570 0.000 0.948 361 K CB 0.068 32.048 32.500 -0.867 0.000 0.728 361 K HN 0.614 nan 8.250 nan 0.000 0.448 362 Y N -0.836 119.391 120.300 -0.120 0.000 2.524 362 Y HA 0.313 4.863 4.550 -0.000 0.000 0.344 362 Y C -0.285 175.406 175.900 -0.347 0.000 1.012 362 Y CA -1.586 56.356 58.100 -0.263 0.000 1.068 362 Y CB 1.152 39.400 38.460 -0.354 0.000 1.249 362 Y HN -0.219 nan 8.280 nan 0.000 0.468 363 N N 1.398 119.927 118.700 -0.285 0.000 2.746 363 N HA 0.235 4.975 4.740 -0.000 0.000 0.250 363 N C -2.118 173.252 175.510 -0.232 0.000 1.146 363 N CA -0.696 52.241 53.050 -0.189 0.000 0.828 363 N CB -0.020 38.419 38.487 -0.080 0.000 1.158 363 N HN 0.447 nan 8.380 nan 0.000 0.519 364 Y N 2.543 122.924 120.300 0.134 0.000 2.404 364 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 364 Y C 0.303 176.345 175.900 0.236 0.000 0.995 364 Y CA -0.413 57.779 58.100 0.153 0.000 1.201 364 Y CB 0.873 39.405 38.460 0.120 0.000 1.151 364 Y HN 0.179 nan 8.280 nan 0.000 0.517 365 L N 6.208 127.596 121.223 0.277 0.000 2.370 365 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 365 L C -2.336 174.460 176.870 -0.123 0.000 1.002 365 L CA -2.235 52.672 54.840 0.112 0.000 0.818 365 L CB 2.759 44.843 42.059 0.042 0.000 1.325 365 L HN 0.414 nan 8.230 nan 0.000 0.418 366 P HA 0.313 nan 4.420 nan 0.000 0.276 366 P C -1.517 175.632 177.300 -0.252 0.000 1.244 366 P CA -0.597 62.148 63.100 -0.592 0.000 0.801 366 P CB 1.209 32.451 31.700 -0.763 0.000 1.006 367 K N 1.942 122.213 120.400 -0.216 0.000 2.507 367 K HA 0.209 4.529 4.320 -0.000 0.000 0.251 367 K C -0.272 176.217 176.600 -0.185 0.000 0.943 367 K CA -0.576 55.616 56.287 -0.158 0.000 0.794 367 K CB 1.217 33.657 32.500 -0.099 0.000 1.188 367 K HN 0.471 nan 8.250 nan 0.000 0.428 368 N N 1.550 120.116 118.700 -0.224 0.000 2.714 368 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 368 N C 0.624 175.947 175.510 -0.312 0.000 1.014 368 N CA 1.337 54.233 53.050 -0.258 0.000 0.735 368 N CB -1.026 37.368 38.487 -0.155 0.000 0.924 368 N HN 1.102 nan 8.380 nan 0.000 0.540 369 G N -1.430 107.070 108.800 -0.500 0.000 2.155 369 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 369 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 369 G C 0.041 174.883 174.900 -0.097 0.000 0.983 369 G CA 0.855 45.718 45.100 -0.394 0.000 0.676 369 G HN 0.427 nan 8.290 nan 0.000 0.528 370 M N -0.782 118.737 119.600 -0.135 0.000 2.464 370 M HA 0.556 5.036 4.480 -0.000 0.000 0.308 370 M C -0.507 175.717 176.300 -0.127 0.000 1.127 370 M CA -0.834 54.430 55.300 -0.061 0.000 0.913 370 M CB 1.890 34.467 32.600 -0.038 0.000 1.689 370 M HN 0.076 nan 8.290 nan 0.000 0.445 371 Y N 0.458 120.710 120.300 -0.080 0.000 2.488 371 Y HA 0.407 4.956 4.550 -0.000 0.000 0.325 371 Y C 0.260 176.076 175.900 -0.140 0.000 1.204 371 Y CA -0.335 57.688 58.100 -0.129 0.000 1.229 371 Y CB 1.663 39.971 38.460 -0.253 0.000 1.274 371 Y HN 0.586 nan 8.280 nan 0.000 0.493 372 E N 0.248 120.498 120.200 0.083 0.000 2.299 372 E HA 0.418 4.768 4.350 -0.000 0.000 0.265 372 E C -1.539 174.966 176.600 -0.160 0.000 0.911 372 E CA -1.130 55.236 56.400 -0.057 0.000 0.789 372 E CB 2.831 32.508 29.700 -0.040 0.000 1.246 372 E HN 0.288 nan 8.360 nan 0.000 0.427 373 V N 2.680 122.417 119.914 -0.296 0.000 2.732 373 V HA 0.209 4.329 4.120 -0.000 0.000 0.297 373 V C -2.249 173.603 176.094 -0.403 0.000 1.060 373 V CA -1.862 60.157 62.300 -0.469 0.000 1.038 373 V CB 0.973 32.437 31.823 -0.598 0.000 1.003 373 V HN 0.532 nan 8.190 nan 0.000 0.481 374 P HA 0.110 nan 4.420 nan 0.000 0.266 374 P C -0.086 177.232 177.300 0.030 0.000 1.193 374 P CA 0.263 63.125 63.100 -0.397 0.000 0.770 374 P CB 0.351 31.726 31.700 -0.542 0.000 0.836 375 E N 1.011 121.271 120.200 0.101 0.000 2.562 375 E HA 0.147 4.497 4.350 -0.000 0.000 0.214 375 E C 0.524 177.189 176.600 0.108 0.000 0.979 375 E CA -0.010 56.492 56.400 0.170 0.000 1.002 375 E CB 0.269 30.049 29.700 0.135 0.000 1.048 375 E HN 0.405 nan 8.360 nan 0.000 0.488 376 L N 2.225 123.486 121.223 0.064 0.000 2.453 376 L HA 0.213 4.553 4.340 -0.000 0.000 0.261 376 L C -2.103 174.789 176.870 0.037 0.000 1.179 376 L CA -1.822 53.026 54.840 0.014 0.000 0.813 376 L CB -0.176 41.831 42.059 -0.087 0.000 1.110 376 L HN -0.268 nan 8.230 nan 0.000 0.466 377 P HA 0.032 nan 4.420 nan 0.000 0.265 377 P C 0.379 177.691 177.300 0.019 0.000 1.187 377 P CA 1.031 64.146 63.100 0.025 0.000 0.766 377 P CB 0.490 32.212 31.700 0.037 0.000 0.820 378 G N 3.094 111.883 108.800 -0.018 0.000 2.528 378 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.262 378 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.262 378 G C 0.889 175.732 174.900 -0.094 0.000 1.200 378 G CA 0.200 45.280 45.100 -0.033 0.000 0.951 378 G HN 0.616 nan 8.290 nan 0.000 0.566 379 I N -0.611 119.943 120.570 -0.026 0.000 2.928 379 I HA 0.419 4.589 4.170 -0.000 0.000 0.266 379 I C 1.853 178.076 176.117 0.177 0.000 1.234 379 I CA 1.301 62.583 61.300 -0.029 0.000 1.483 379 I CB -0.384 37.662 38.000 0.077 0.000 1.097 379 I HN 2.414 nan 8.210 nan 0.000 0.455 380 G N 1.208 110.098 108.800 0.150 0.000 2.176 380 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.252 380 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.252 380 G C -0.148 174.932 174.900 0.301 0.000 1.024 380 G CA 0.562 45.760 45.100 0.163 0.000 0.755 380 G HN 0.698 nan 8.290 nan 0.000 0.507 381 Q N -0.643 119.334 119.800 0.295 0.000 2.386 381 Q HA 0.679 5.019 4.340 -0.000 0.000 0.274 381 Q C -1.031 174.996 176.000 0.045 0.000 1.011 381 Q CA -0.496 55.501 55.803 0.323 0.000 0.867 381 Q CB 1.438 30.358 28.738 0.303 0.000 1.409 381 Q HN 0.429 nan 8.270 nan 0.000 0.395 382 E N 1.941 122.045 120.200 -0.160 0.000 2.375 382 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 382 E C -0.866 175.414 176.600 -0.533 0.000 0.972 382 E CA -0.786 55.150 56.400 -0.773 0.000 0.782 382 E CB 1.637 30.866 29.700 -0.785 0.000 1.229 382 E HN 0.564 nan 8.360 nan 0.000 0.439 383 L N 1.705 122.589 121.223 -0.565 0.000 2.483 383 L HA 0.111 4.450 4.340 -0.000 0.000 0.275 383 L C 1.053 177.816 176.870 -0.179 0.000 1.220 383 L CA 0.151 54.892 54.840 -0.166 0.000 0.833 383 L CB -0.094 42.018 42.059 0.089 0.000 1.102 383 L HN 0.664 nan 8.230 nan 0.000 0.490 384 T N -2.052 112.438 114.554 -0.108 0.000 2.868 384 T HA 0.080 4.430 4.350 -0.000 0.000 0.292 384 T C 0.997 175.681 174.700 -0.027 0.000 1.028 384 T CA -0.830 61.213 62.100 -0.095 0.000 1.059 384 T CB 1.225 70.043 68.868 -0.084 0.000 0.991 384 T HN 0.532 nan 8.240 nan 0.000 0.531 385 E N 0.743 120.930 120.200 -0.020 0.000 2.118 385 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 385 E C 1.878 178.484 176.600 0.010 0.000 0.992 385 E CA 1.489 57.895 56.400 0.011 0.000 0.804 385 E CB -0.200 29.503 29.700 0.005 0.000 0.741 385 E HN 0.953 nan 8.360 nan 0.000 0.458 386 E N 0.063 120.260 120.200 -0.006 0.000 2.077 386 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 386 E C 1.832 178.436 176.600 0.005 0.000 0.989 386 E CA 1.591 57.988 56.400 -0.004 0.000 0.800 386 E CB 0.131 29.821 29.700 -0.016 0.000 0.746 386 E HN 0.107 nan 8.360 nan 0.000 0.452 387 T N 0.736 115.295 114.554 0.009 0.000 2.777 387 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 387 T C 1.828 176.552 174.700 0.039 0.000 1.040 387 T CA 1.404 63.518 62.100 0.024 0.000 1.141 387 T CB -0.114 68.771 68.868 0.029 0.000 0.868 387 T HN 0.211 nan 8.240 nan 0.000 0.444 388 M N 0.351 119.982 119.600 0.051 0.000 2.229 388 M HA -0.051 4.428 4.480 -0.000 0.000 0.264 388 M C 2.365 178.688 176.300 0.039 0.000 1.063 388 M CA 1.364 56.702 55.300 0.063 0.000 1.114 388 M CB -0.283 32.373 32.600 0.093 0.000 1.387 388 M HN 0.056 nan 8.290 nan 0.000 0.420 389 K N 1.261 121.678 120.400 0.028 0.000 2.063 389 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 389 K C 1.577 178.186 176.600 0.015 0.000 1.048 389 K CA 1.403 57.701 56.287 0.018 0.000 0.928 389 K CB -0.002 32.505 32.500 0.012 0.000 0.713 389 K HN 0.370 nan 8.250 nan 0.000 0.442 390 K N -1.116 119.294 120.400 0.016 0.000 2.397 390 K HA 0.213 4.533 4.320 -0.000 0.000 0.202 390 K C -0.476 176.134 176.600 0.017 0.000 1.022 390 K CA -0.097 56.198 56.287 0.013 0.000 1.141 390 K CB 1.027 33.532 32.500 0.009 0.000 0.857 390 K HN -0.207 nan 8.250 nan 0.000 0.514 391 S N 3.077 118.790 115.700 0.021 0.000 2.433 391 S HA 0.344 4.814 4.470 -0.000 0.000 0.310 391 S C -2.559 172.050 174.600 0.015 0.000 1.097 391 S CA -1.363 56.851 58.200 0.023 0.000 1.103 391 S CB 1.351 64.572 63.200 0.034 0.000 0.992 391 S HN 0.093 nan 8.310 nan 0.000 0.469 392 P HA 0.155 nan 4.420 nan 0.000 0.264 392 P C -0.752 176.547 177.300 -0.001 0.000 1.193 392 P CA 0.168 63.270 63.100 0.002 0.000 0.763 392 P CB 0.344 32.044 31.700 -0.001 0.000 0.810 393 T N 4.034 118.585 114.554 -0.005 0.000 2.921 393 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 393 T C -0.056 174.635 174.700 -0.015 0.000 1.013 393 T CA -0.390 61.704 62.100 -0.009 0.000 0.990 393 T CB 0.725 69.591 68.868 -0.005 0.000 1.023 393 T HN 0.145 nan 8.240 nan 0.000 0.447 394 I N 2.473 123.031 120.570 -0.021 0.000 2.359 394 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 394 I C 0.238 176.337 176.117 -0.029 0.000 0.987 394 I CA -0.528 60.757 61.300 -0.025 0.000 1.225 394 I CB 1.625 39.608 38.000 -0.028 0.000 1.366 394 I HN 0.477 nan 8.210 nan 0.000 0.466 395 T N 5.666 120.203 114.554 -0.027 0.000 2.770 395 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 395 T C -0.243 174.439 174.700 -0.030 0.000 0.988 395 T CA -0.422 61.660 62.100 -0.031 0.000 0.957 395 T CB 1.498 70.350 68.868 -0.027 0.000 0.930 395 T HN 0.159 nan 8.240 nan 0.000 0.443 396 V N 6.146 126.038 119.914 -0.035 0.000 2.394 396 V HA 0.620 4.740 4.120 -0.000 0.000 0.282 396 V C 0.232 176.307 176.094 -0.031 0.000 1.031 396 V CA -0.518 61.762 62.300 -0.033 0.000 0.881 396 V CB 0.915 32.716 31.823 -0.037 0.000 0.982 396 V HN 0.861 nan 8.190 nan 0.000 0.451 397 K N 0.000 120.385 120.400 -0.025 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 397 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 397 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543