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 2zbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPXXXXX DATA SEQUENCE XGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.465 176.300 0.275 0.000 1.140 1 M CA 0.000 55.517 55.300 0.362 0.000 0.988 1 M CB 0.000 32.841 32.600 0.402 0.000 1.302 2 W N 0.662 122.164 121.300 0.337 0.000 2.761 2 W HA 0.799 5.458 4.660 -0.000 0.000 0.340 2 W C -1.077 175.671 176.519 0.382 0.000 1.072 2 W CA -0.701 56.846 57.345 0.336 0.000 1.215 2 W CB 1.873 31.537 29.460 0.339 0.000 1.420 2 W HN 0.583 nan 8.180 nan 0.000 0.519 3 V N 3.336 123.464 119.914 0.356 0.000 2.581 3 V HA 0.480 4.600 4.120 0.000 0.000 0.303 3 V C -1.764 174.306 176.094 -0.039 0.000 1.041 3 V CA -0.924 61.329 62.300 -0.079 0.000 0.907 3 V CB 1.503 32.995 31.823 -0.551 0.000 0.994 3 V HN 0.398 nan 8.190 nan 0.000 0.442 4 Y N 6.710 126.737 120.300 -0.455 0.000 2.388 4 Y HA 0.582 5.132 4.550 0.000 0.000 0.328 4 Y C 0.284 175.865 175.900 -0.532 0.000 0.963 4 Y CA -0.894 56.712 58.100 -0.822 0.000 1.240 4 Y CB 0.802 38.577 38.460 -1.142 0.000 1.118 4 Y HN 0.592 nan 8.280 nan 0.000 0.484 5 R N 6.590 126.693 120.500 -0.661 0.000 2.297 5 R HA 0.587 4.927 4.340 0.000 0.000 0.308 5 R C -1.393 174.613 176.300 -0.489 0.000 1.029 5 R CA -0.706 55.074 56.100 -0.533 0.000 0.929 5 R CB 1.173 31.127 30.300 -0.577 0.000 1.046 5 R HN 0.626 nan 8.270 nan 0.000 0.461 6 L N 2.541 123.609 121.223 -0.258 0.000 2.365 6 L HA 0.399 4.739 4.340 0.000 0.000 0.273 6 L C -0.274 176.547 176.870 -0.080 0.000 1.000 6 L CA -1.105 53.597 54.840 -0.230 0.000 0.819 6 L CB 1.861 43.790 42.059 -0.217 0.000 1.284 6 L HN 0.326 nan 8.230 nan 0.000 0.418 7 K N 2.066 122.418 120.400 -0.080 0.000 2.368 7 K HA 0.715 5.035 4.320 0.000 0.000 0.282 7 K C -0.077 176.502 176.600 -0.034 0.000 1.035 7 K CA 0.590 56.856 56.287 -0.035 0.000 0.973 7 K CB 0.820 33.297 32.500 -0.037 0.000 0.957 7 K HN 0.765 nan 8.250 nan 0.000 0.474 8 G N 1.527 110.315 108.800 -0.021 0.000 2.334 8 G HA2 0.084 4.044 3.960 0.000 0.000 0.566 8 G HA3 0.084 4.044 3.960 0.000 0.000 0.566 8 G C -0.736 174.148 174.900 -0.026 0.000 1.413 8 G CA -0.463 44.621 45.100 -0.027 0.000 0.993 8 G HN 0.857 nan 8.290 nan 0.000 0.642 9 T N -0.806 113.731 114.554 -0.028 0.000 2.881 9 T HA 0.622 4.972 4.350 0.000 0.000 0.278 9 T C 1.880 176.559 174.700 -0.036 0.000 0.982 9 T CA -0.228 61.854 62.100 -0.030 0.000 0.989 9 T CB 1.475 70.328 68.868 -0.026 0.000 1.058 9 T HN 0.643 nan 8.240 nan 0.000 0.529 10 L N 0.152 121.353 121.223 -0.037 0.000 2.046 10 L HA -0.078 4.262 4.340 0.000 0.000 0.208 10 L C 3.061 179.908 176.870 -0.039 0.000 1.077 10 L CA 1.886 56.700 54.840 -0.043 0.000 0.747 10 L CB -0.581 41.452 42.059 -0.044 0.000 0.896 10 L HN 0.928 nan 8.230 nan 0.000 0.432 11 E N 0.341 120.522 120.200 -0.031 0.000 2.058 11 E HA -0.286 4.064 4.350 0.000 0.000 0.194 11 E C 2.146 178.731 176.600 -0.025 0.000 0.997 11 E CA 1.470 57.855 56.400 -0.025 0.000 0.801 11 E CB -0.033 29.654 29.700 -0.020 0.000 0.746 11 E HN 0.474 nan 8.360 nan 0.000 0.450 12 A N 0.749 123.553 122.820 -0.028 0.000 1.929 12 A HA -0.040 4.280 4.320 0.000 0.000 0.216 12 A C 2.094 179.656 177.584 -0.037 0.000 1.176 12 A CA 0.817 52.838 52.037 -0.027 0.000 0.628 12 A CB -0.334 18.651 19.000 -0.025 0.000 0.816 12 A HN 0.328 nan 8.150 nan 0.000 0.444 13 L N -0.436 120.756 121.223 -0.052 0.000 2.591 13 L HA -0.027 4.313 4.340 0.000 0.000 0.228 13 L C 1.765 178.582 176.870 -0.088 0.000 1.133 13 L CA 0.631 55.423 54.840 -0.080 0.000 0.880 13 L CB -0.428 41.569 42.059 -0.103 0.000 1.033 13 L HN 0.404 nan 8.230 nan 0.000 0.450 14 D N 1.385 121.751 120.400 -0.058 0.000 2.170 14 D HA -0.210 4.430 4.640 0.000 0.000 0.193 14 D C -0.609 175.666 176.300 -0.042 0.000 1.004 14 D CA 1.755 55.729 54.000 -0.044 0.000 0.860 14 D CB -0.437 40.350 40.800 -0.021 0.000 0.931 14 D HN 0.162 nan 8.370 nan 0.000 0.448 15 P HA -0.072 nan 4.420 nan 0.000 0.219 15 P C 1.339 178.620 177.300 -0.031 0.000 1.146 15 P CA 1.237 64.328 63.100 -0.014 0.000 0.808 15 P CB -0.245 31.455 31.700 0.000 0.000 0.779 16 I N -6.104 114.393 120.570 -0.123 0.000 4.018 16 I HA 0.124 4.294 4.170 0.000 0.000 0.337 16 I C 1.472 177.393 176.117 -0.327 0.000 1.327 16 I CA 0.059 61.198 61.300 -0.269 0.000 1.100 16 I CB -0.495 37.121 38.000 -0.640 0.000 1.025 16 I HN -0.193 nan 8.210 nan 0.000 0.396 17 L N 1.405 122.499 121.223 -0.216 0.000 2.046 17 L HA -0.009 4.331 4.340 0.000 0.000 0.208 17 L C -0.105 176.659 176.870 -0.177 0.000 1.077 17 L CA 1.549 56.225 54.840 -0.273 0.000 0.747 17 L CB -2.139 39.807 42.059 -0.189 0.000 0.896 17 L HN 0.250 nan 8.230 nan 0.000 0.432 18 P HA -0.159 nan 4.420 nan 0.000 0.216 18 P C 1.600 178.992 177.300 0.154 0.000 1.150 18 P CA 1.791 64.987 63.100 0.160 0.000 0.843 18 P CB -0.194 31.581 31.700 0.125 0.000 0.787 19 G N -0.609 108.265 108.800 0.122 0.000 2.422 19 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 19 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 19 G C 1.457 176.516 174.900 0.265 0.000 1.140 19 G CA 0.428 45.681 45.100 0.255 0.000 0.775 19 G HN 0.231 nan 8.290 nan 0.000 0.545 20 L N -0.922 120.346 121.223 0.074 0.000 2.072 20 L HA 0.112 4.452 4.340 0.000 0.000 0.205 20 L C 2.671 179.592 176.870 0.085 0.000 1.079 20 L CA 0.647 55.549 54.840 0.103 0.000 0.752 20 L CB -0.390 41.577 42.059 -0.153 0.000 0.906 20 L HN 0.187 nan 8.230 nan 0.000 0.436 21 F N 0.403 120.397 119.950 0.074 0.000 2.113 21 F HA -0.225 4.303 4.527 0.002 0.000 0.297 21 F C 2.382 178.224 175.800 0.071 0.000 1.103 21 F CA 0.720 58.735 58.000 0.025 0.000 1.248 21 F CB -0.212 38.795 39.000 0.011 0.000 0.999 21 F HN 0.134 nan 8.300 nan 0.000 0.475 22 D N 0.012 120.584 120.400 0.286 0.000 2.182 22 D HA -0.142 4.498 4.640 0.000 0.000 0.201 22 D C 2.299 178.726 176.300 0.211 0.000 0.986 22 D CA 1.368 55.492 54.000 0.205 0.000 0.847 22 D CB -0.833 40.070 40.800 0.172 0.000 0.942 22 D HN 0.325 nan 8.370 nan 0.000 0.467 23 G N -0.754 108.211 108.800 0.275 0.000 2.848 23 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 23 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 23 G C 1.160 176.326 174.900 0.443 0.000 1.152 23 G CA 0.600 45.898 45.100 0.331 0.000 0.789 23 G HN 0.475 nan 8.290 nan 0.000 0.531 24 G N -1.547 107.442 108.800 0.316 0.000 2.144 24 G HA2 0.152 4.113 3.960 0.000 0.000 0.218 24 G HA3 0.152 4.113 3.960 0.000 0.000 0.218 24 G C 0.461 175.335 174.900 -0.043 0.000 0.988 24 G CA 0.093 45.331 45.100 0.231 0.000 0.659 24 G HN 1.304 nan 8.290 nan 0.000 0.522 25 A N 0.169 122.746 122.820 -0.404 0.000 2.520 25 A HA 0.621 4.941 4.320 0.000 0.000 0.245 25 A C 1.361 178.895 177.584 -0.084 0.000 1.072 25 A CA 1.130 52.641 52.037 -0.876 0.000 0.761 25 A CB 0.134 18.697 19.000 -0.728 0.000 1.004 25 A HN 1.300 nan 8.150 nan 0.000 0.499 26 R N 2.149 122.632 120.500 -0.028 0.000 2.335 26 R HA 0.401 4.741 4.340 0.000 0.000 0.210 26 R C 0.593 177.013 176.300 0.200 0.000 0.892 26 R CA 0.584 56.754 56.100 0.117 0.000 1.048 26 R CB 0.394 30.767 30.300 0.120 0.000 1.067 26 R HN 0.778 nan 8.270 nan 0.000 0.524 27 G N 0.701 109.667 108.800 0.277 0.000 2.696 27 G HA2 0.628 4.588 3.960 0.000 0.000 0.295 27 G HA3 0.628 4.588 3.960 0.000 0.000 0.295 27 G C -1.825 173.365 174.900 0.484 0.000 1.398 27 G CA -0.732 44.589 45.100 0.369 0.000 0.920 27 G HN 0.016 nan 8.290 nan 0.000 0.492 28 L N -0.079 121.363 121.223 0.365 0.000 2.445 28 L HA 0.697 5.037 4.340 0.000 0.000 0.262 28 L C -1.653 175.294 176.870 0.128 0.000 0.974 28 L CA -0.685 54.324 54.840 0.281 0.000 0.822 28 L CB 2.993 45.089 42.059 0.061 0.000 1.339 28 L HN 0.647 nan 8.230 nan 0.000 0.409 29 W N 1.426 122.864 121.300 0.229 0.000 3.439 29 W HA 0.335 4.995 4.660 0.001 0.000 0.323 29 W C -0.513 175.992 176.519 -0.022 0.000 1.174 29 W CA -0.300 57.112 57.345 0.112 0.000 1.224 29 W CB 1.864 31.416 29.460 0.154 0.000 1.348 29 W HN 0.306 nan 8.180 nan 0.000 0.498 30 E N 3.673 123.944 120.200 0.118 0.000 2.167 30 E HA 0.340 4.690 4.350 0.000 0.000 0.284 30 E C -0.287 176.284 176.600 -0.048 0.000 1.016 30 E CA -0.410 55.992 56.400 0.004 0.000 0.817 30 E CB 0.802 30.490 29.700 -0.020 0.000 1.080 30 E HN 0.259 nan 8.360 nan 0.000 0.397 31 R N 4.689 125.038 120.500 -0.253 0.000 2.467 31 R HA 0.089 4.429 4.340 0.000 0.000 0.299 31 R C -1.067 175.055 176.300 -0.296 0.000 1.120 31 R CA -0.201 55.650 56.100 -0.415 0.000 0.940 31 R CB 0.403 30.068 30.300 -1.058 0.000 1.161 31 R HN 0.834 nan 8.270 nan 0.000 0.506 32 E N 2.169 122.268 120.200 -0.168 0.000 2.273 32 E HA -0.250 4.100 4.350 0.000 0.000 0.177 32 E C 0.408 176.968 176.600 -0.067 0.000 1.511 32 E CA 0.949 57.287 56.400 -0.102 0.000 0.675 32 E CB -0.968 28.671 29.700 -0.101 0.000 1.094 32 E HN 1.107 nan 8.360 nan 0.000 0.348 33 G N 0.741 109.508 108.800 -0.054 0.000 2.168 33 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 33 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 33 G C -0.032 174.858 174.900 -0.016 0.000 0.997 33 G CA 0.928 46.009 45.100 -0.031 0.000 0.708 33 G HN 0.463 nan 8.290 nan 0.000 0.520 34 E N -1.475 118.712 120.200 -0.021 0.000 2.367 34 E HA 0.572 4.922 4.350 0.000 0.000 0.273 34 E C -0.910 175.709 176.600 0.031 0.000 0.903 34 E CA -0.976 55.453 56.400 0.048 0.000 0.764 34 E CB 2.832 32.655 29.700 0.204 0.000 1.252 34 E HN 0.086 nan 8.360 nan 0.000 0.446 35 V N 2.100 122.074 119.914 0.101 0.000 2.417 35 V HA 0.321 4.441 4.120 0.000 0.000 0.291 35 V C -1.166 175.107 176.094 0.299 0.000 1.024 35 V CA -0.685 61.680 62.300 0.107 0.000 0.861 35 V CB 0.764 32.595 31.823 0.015 0.000 0.985 35 V HN 0.559 nan 8.190 nan 0.000 0.436 36 W N 3.427 124.707 121.300 -0.034 0.000 2.376 36 W HA 0.772 5.432 4.660 -0.000 0.000 0.312 36 W C 0.147 176.544 176.519 -0.204 0.000 1.060 36 W CA -1.282 55.951 57.345 -0.186 0.000 1.221 36 W CB 1.496 30.843 29.460 -0.189 0.000 1.281 36 W HN 0.605 nan 8.180 nan 0.000 0.456 37 A N 4.245 127.034 122.820 -0.052 0.000 2.318 37 A HA 0.852 5.172 4.320 0.000 0.000 0.324 37 A C -1.558 176.037 177.584 0.017 0.000 1.170 37 A CA -0.514 51.562 52.037 0.064 0.000 0.810 37 A CB 0.461 19.592 19.000 0.218 0.000 1.198 37 A HN 0.385 nan 8.150 nan 0.000 0.484 38 F N 1.562 121.643 119.950 0.218 0.000 2.436 38 F HA 0.732 5.259 4.527 0.000 0.000 0.340 38 F C -0.479 175.438 175.800 0.195 0.000 1.113 38 F CA -0.165 58.030 58.000 0.325 0.000 1.022 38 F CB 1.618 40.773 39.000 0.259 0.000 1.128 38 F HN 0.460 nan 8.300 nan 0.000 0.466 39 F N 2.259 122.514 119.950 0.509 0.000 2.629 39 F HA 0.459 4.986 4.527 0.001 0.000 0.316 39 F C -1.859 174.168 175.800 0.378 0.000 1.081 39 F CA -2.328 55.917 58.000 0.409 0.000 0.954 39 F CB 1.183 40.427 39.000 0.408 0.000 1.337 39 F HN 0.169 nan 8.300 nan 0.000 0.474 40 P HA 0.038 nan 4.420 nan 0.000 0.216 40 P C -0.583 176.925 177.300 0.346 0.000 1.153 40 P CA 1.626 64.931 63.100 0.341 0.000 0.848 40 P CB 0.379 32.212 31.700 0.223 0.000 0.787 41 A N -2.960 119.948 122.820 0.145 0.000 2.610 41 A HA 0.592 4.912 4.320 0.000 0.000 0.291 41 A C -2.970 174.123 177.584 -0.818 0.000 1.086 41 A CA -1.517 50.324 52.037 -0.326 0.000 0.677 41 A CB 0.140 18.960 19.000 -0.300 0.000 1.278 41 A HN -0.262 nan 8.150 nan 0.000 0.414 42 P HA 0.337 nan 4.420 nan 0.000 0.265 42 P C -0.375 176.071 177.300 -1.423 0.000 1.193 42 P CA 0.214 61.959 63.100 -2.259 0.000 0.765 42 P CB 0.613 31.035 31.700 -2.129 0.000 0.823 43 V N -0.717 118.393 119.914 -1.340 0.000 3.102 43 V HA 0.569 4.689 4.120 0.000 0.000 0.312 43 V C -0.535 175.342 176.094 -0.363 0.000 1.135 43 V CA -1.258 60.690 62.300 -0.588 0.000 1.022 43 V CB 2.083 33.716 31.823 -0.317 0.000 1.056 43 V HN 0.264 nan 8.190 nan 0.000 0.436 44 D N 1.468 121.740 120.400 -0.214 0.000 2.339 44 D HA 0.495 5.135 4.640 0.000 0.000 0.256 44 D C -0.690 175.557 176.300 -0.088 0.000 1.214 44 D CA 0.372 54.301 54.000 -0.119 0.000 0.877 44 D CB 0.279 41.015 40.800 -0.106 0.000 1.111 44 D HN 0.674 nan 8.370 nan 0.000 0.478 45 L N 5.716 126.904 121.223 -0.059 0.000 2.408 45 L HA 0.424 4.764 4.340 0.000 0.000 0.268 45 L C -1.404 175.386 176.870 -0.133 0.000 0.986 45 L CA -1.635 53.126 54.840 -0.131 0.000 0.820 45 L CB 2.508 44.469 42.059 -0.164 0.000 1.303 45 L HN 0.393 nan 8.230 nan 0.000 0.411 46 P HA -0.045 nan 4.420 nan 0.000 0.245 46 P C 0.790 177.968 177.300 -0.204 0.000 1.212 46 P CA 0.723 63.639 63.100 -0.306 0.000 0.774 46 P CB 0.134 31.602 31.700 -0.387 0.000 0.999 47 Y N 1.148 121.525 120.300 0.127 0.000 2.632 47 Y HA 0.009 4.559 4.550 0.000 0.000 0.301 47 Y C 0.879 176.803 175.900 0.039 0.000 1.172 47 Y CA 0.015 58.178 58.100 0.105 0.000 1.328 47 Y CB -0.585 37.974 38.460 0.165 0.000 1.016 47 Y HN 0.012 nan 8.280 nan 0.000 0.529 48 E N -0.616 119.682 120.200 0.164 0.000 2.694 48 E HA -0.170 4.180 4.350 0.000 0.000 0.272 48 E C 0.726 177.253 176.600 -0.121 0.000 1.040 48 E CA 0.128 56.551 56.400 0.038 0.000 0.809 48 E CB -1.656 28.054 29.700 0.017 0.000 1.389 48 E HN 0.591 nan 8.360 nan 0.000 0.413 49 G N 0.104 108.696 108.800 -0.346 0.000 2.557 49 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 49 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 49 G C -0.514 173.951 174.900 -0.724 0.000 1.237 49 G CA -0.055 44.455 45.100 -0.983 0.000 0.978 49 G HN 0.140 nan 8.290 nan 0.000 0.498 50 V N -0.212 119.272 119.914 -0.716 0.000 2.495 50 V HA 0.597 4.717 4.120 0.000 0.000 0.298 50 V C -1.274 174.650 176.094 -0.285 0.000 1.031 50 V CA -1.129 60.975 62.300 -0.327 0.000 0.871 50 V CB 1.182 32.885 31.823 -0.199 0.000 0.988 50 V HN 0.658 nan 8.190 nan 0.000 0.432 51 W N 4.475 125.850 121.300 0.124 0.000 2.316 51 W HA 0.660 5.320 4.660 -0.000 0.000 0.321 51 W C 0.249 176.914 176.519 0.245 0.000 1.203 51 W CA 0.027 57.505 57.345 0.223 0.000 1.214 51 W CB 0.940 30.495 29.460 0.159 0.000 1.169 51 W HN 0.644 nan 8.180 nan 0.000 0.561 52 E N 1.685 122.204 120.200 0.532 0.000 2.335 52 E HA 0.113 4.463 4.350 0.000 0.000 0.280 52 E C -1.433 175.118 176.600 -0.082 0.000 0.918 52 E CA -0.773 55.750 56.400 0.205 0.000 0.765 52 E CB 1.414 31.081 29.700 -0.054 0.000 1.218 52 E HN 0.481 nan 8.360 nan 0.000 0.425 53 E N 2.691 122.407 120.200 -0.806 0.000 2.338 53 E HA 0.231 4.581 4.350 0.000 0.000 0.272 53 E C -0.854 175.446 176.600 -0.499 0.000 1.029 53 E CA -0.574 55.069 56.400 -1.263 0.000 0.872 53 E CB 1.067 29.764 29.700 -1.672 0.000 1.015 53 E HN 0.280 nan 8.360 nan 0.000 0.417 54 V N 4.134 123.874 119.914 -0.290 0.000 2.530 54 V HA 0.409 4.529 4.120 0.000 0.000 0.282 54 V C 0.829 176.909 176.094 -0.023 0.000 1.048 54 V CA 0.344 62.594 62.300 -0.082 0.000 0.997 54 V CB 1.030 32.893 31.823 0.066 0.000 0.987 54 V HN 0.792 nan 8.190 nan 0.000 0.477 55 G N 2.327 111.137 108.800 0.017 0.000 3.013 55 G HA2 0.404 4.364 3.960 0.000 0.000 0.278 55 G HA3 0.404 4.364 3.960 0.000 0.000 0.278 55 G C 0.125 175.159 174.900 0.223 0.000 1.353 55 G CA -0.353 44.797 45.100 0.083 0.000 1.043 55 G HN 0.543 nan 8.290 nan 0.000 0.523 56 D N -0.376 120.129 120.400 0.176 0.000 2.149 56 D HA -0.094 4.547 4.640 0.000 0.000 0.198 56 D C 2.073 178.482 176.300 0.181 0.000 0.990 56 D CA 1.127 55.241 54.000 0.190 0.000 0.839 56 D CB 0.151 40.989 40.800 0.064 0.000 0.948 56 D HN 0.611 nan 8.370 nan 0.000 0.460 57 E N 0.304 120.569 120.200 0.109 0.000 2.153 57 E HA -0.135 4.215 4.350 0.000 0.000 0.194 57 E C 1.498 178.156 176.600 0.098 0.000 0.988 57 E CA 0.785 57.237 56.400 0.088 0.000 0.811 57 E CB 0.154 29.882 29.700 0.047 0.000 0.746 57 E HN 0.322 nan 8.360 nan 0.000 0.466 58 D N -0.441 120.008 120.400 0.082 0.000 2.144 58 D HA -0.151 4.489 4.640 0.000 0.000 0.200 58 D C 1.556 177.865 176.300 0.016 0.000 0.978 58 D CA 0.802 54.822 54.000 0.035 0.000 0.833 58 D CB -0.219 40.563 40.800 -0.030 0.000 0.961 58 D HN 0.292 nan 8.370 nan 0.000 0.470 59 W N 1.209 122.537 121.300 0.046 0.000 2.358 59 W HA -0.086 4.574 4.660 -0.001 0.000 0.303 59 W C 2.376 178.940 176.519 0.075 0.000 1.208 59 W CA 0.065 57.428 57.345 0.030 0.000 1.274 59 W CB -0.373 29.078 29.460 -0.015 0.000 1.138 59 W HN -0.056 nan 8.180 nan 0.000 0.515 60 L N 0.374 121.773 121.223 0.294 0.000 2.017 60 L HA -0.212 4.129 4.340 0.000 0.000 0.208 60 L C 2.311 179.359 176.870 0.298 0.000 1.073 60 L CA 2.160 57.173 54.840 0.289 0.000 0.745 60 L CB -1.566 40.610 42.059 0.195 0.000 0.894 60 L HN 0.055 nan 8.230 nan 0.000 0.432 61 E N 0.155 120.448 120.200 0.155 0.000 2.051 61 E HA -0.182 4.169 4.350 0.000 0.000 0.192 61 E C 2.123 178.731 176.600 0.014 0.000 0.991 61 E CA 1.704 58.136 56.400 0.053 0.000 0.799 61 E CB -0.112 29.599 29.700 0.017 0.000 0.748 61 E HN 0.357 nan 8.360 nan 0.000 0.449 62 A N 0.052 122.883 122.820 0.018 0.000 1.877 62 A HA -0.170 4.150 4.320 0.000 0.000 0.216 62 A C 2.195 179.797 177.584 0.030 0.000 1.186 62 A CA 1.703 53.692 52.037 -0.080 0.000 0.620 62 A CB -1.429 17.449 19.000 -0.204 0.000 0.822 62 A HN 0.640 nan 8.150 nan 0.000 0.443 63 W N 0.741 122.033 121.300 -0.014 0.000 2.335 63 W HA -0.197 4.463 4.660 -0.001 0.000 0.311 63 W C 2.284 178.845 176.519 0.070 0.000 1.213 63 W CA 2.017 59.386 57.345 0.040 0.000 1.274 63 W CB -0.345 29.163 29.460 0.080 0.000 1.148 63 W HN 0.260 nan 8.180 nan 0.000 0.498 64 R N -0.076 120.416 120.500 -0.015 0.000 2.103 64 R HA -0.193 4.147 4.340 0.000 0.000 0.242 64 R C 2.309 178.553 176.300 -0.095 0.000 1.142 64 R CA 2.296 58.295 56.100 -0.168 0.000 0.960 64 R CB -0.534 29.762 30.300 -0.006 0.000 0.858 64 R HN 0.212 nan 8.270 nan 0.000 0.439 65 R N -0.195 120.213 120.500 -0.153 0.000 2.237 65 R HA -0.107 4.233 4.340 0.000 0.000 0.219 65 R C 1.180 177.468 176.300 -0.020 0.000 1.080 65 R CA 1.138 57.157 56.100 -0.135 0.000 0.995 65 R CB -0.084 30.099 30.300 -0.196 0.000 0.875 65 R HN 0.188 nan 8.270 nan 0.000 0.462 66 D N -0.039 120.321 120.400 -0.067 0.000 2.339 66 D HA 0.059 4.699 4.640 0.000 0.000 0.217 66 D C -0.111 176.184 176.300 -0.009 0.000 1.050 66 D CA 0.043 54.030 54.000 -0.022 0.000 0.856 66 D CB 0.315 41.106 40.800 -0.015 0.000 0.922 66 D HN 0.001 nan 8.370 nan 0.000 0.518 67 L N 1.049 122.251 121.223 -0.035 0.000 2.456 67 L HA 0.217 4.558 4.340 0.000 0.000 0.272 67 L C 0.612 177.633 176.870 0.252 0.000 1.189 67 L CA 0.329 55.186 54.840 0.028 0.000 0.846 67 L CB 0.764 42.765 42.059 -0.096 0.000 1.111 67 L HN -0.170 nan 8.230 nan 0.000 0.475 68 K N 3.120 123.600 120.400 0.134 0.000 2.395 68 K HA 0.512 4.832 4.320 0.000 0.000 0.247 68 K C -2.454 174.094 176.600 -0.086 0.000 0.973 68 K CA -1.911 54.337 56.287 -0.065 0.000 0.828 68 K CB 1.551 34.027 32.500 -0.039 0.000 1.272 68 K HN 0.236 nan 8.250 nan 0.000 0.439 69 P HA -0.035 nan 4.420 nan 0.000 0.266 69 P C -1.465 175.721 177.300 -0.189 0.000 1.193 69 P CA 0.101 63.071 63.100 -0.217 0.000 0.770 69 P CB 0.532 32.065 31.700 -0.278 0.000 0.836 70 A N 3.564 126.248 122.820 -0.225 0.000 2.311 70 A HA 0.476 4.796 4.320 0.000 0.000 0.306 70 A C -0.500 176.962 177.584 -0.203 0.000 1.189 70 A CA -0.704 51.213 52.037 -0.201 0.000 0.791 70 A CB 0.299 19.166 19.000 -0.221 0.000 1.172 70 A HN 0.468 nan 8.150 nan 0.000 0.481 71 L N 1.804 122.936 121.223 -0.151 0.000 2.416 71 L HA 0.476 4.816 4.340 0.000 0.000 0.272 71 L C 0.709 177.550 176.870 -0.048 0.000 1.161 71 L CA 0.062 54.837 54.840 -0.107 0.000 0.845 71 L CB 1.375 43.415 42.059 -0.032 0.000 1.119 71 L HN 0.837 nan 8.230 nan 0.000 0.464 72 A N 4.870 127.688 122.820 -0.002 0.000 3.307 72 A HA 0.491 4.811 4.320 0.000 0.000 0.289 72 A C -2.527 175.133 177.584 0.128 0.000 1.138 72 A CA -1.134 50.940 52.037 0.060 0.000 0.860 72 A CB 0.248 19.283 19.000 0.058 0.000 1.318 72 A HN 0.401 nan 8.150 nan 0.000 0.551 73 P HA -0.041 nan 4.420 nan 0.000 0.259 73 P C -1.852 175.449 177.300 0.002 0.000 1.155 73 P CA -0.112 62.992 63.100 0.006 0.000 0.759 73 P CB 0.543 32.247 31.700 0.007 0.000 0.753 74 P HA 0.045 nan 4.420 nan 0.000 0.253 74 P C -0.367 176.678 177.300 -0.424 0.000 1.260 74 P CA 0.457 63.355 63.100 -0.336 0.000 0.800 74 P CB 0.188 31.620 31.700 -0.446 0.000 1.162 75 F N -0.351 119.566 119.950 -0.056 0.000 2.457 75 F HA 0.479 5.006 4.527 -0.000 0.000 0.330 75 F C 0.611 176.301 175.800 -0.182 0.000 1.069 75 F CA -1.188 56.751 58.000 -0.102 0.000 1.009 75 F CB 1.107 40.050 39.000 -0.096 0.000 1.276 75 F HN -0.377 nan 8.300 nan 0.000 0.492 76 V N 2.543 122.420 119.914 -0.062 0.000 2.525 76 V HA 0.553 4.673 4.120 0.000 0.000 0.299 76 V C -1.303 174.614 176.094 -0.296 0.000 1.034 76 V CA -0.690 61.384 62.300 -0.376 0.000 0.863 76 V CB 1.777 32.997 31.823 -1.005 0.000 0.999 76 V HN 0.522 nan 8.190 nan 0.000 0.423 77 V N 8.214 127.978 119.914 -0.250 0.000 2.432 77 V HA 0.515 4.635 4.120 0.000 0.000 0.275 77 V C -0.034 175.939 176.094 -0.202 0.000 1.043 77 V CA -0.271 61.911 62.300 -0.195 0.000 0.925 77 V CB 1.202 32.933 31.823 -0.153 0.000 0.985 77 V HN 0.718 nan 8.190 nan 0.000 0.466 78 L N 3.874 124.990 121.223 -0.179 0.000 2.381 78 L HA 0.821 5.161 4.340 0.000 0.000 0.268 78 L C 0.363 177.028 176.870 -0.341 0.000 0.997 78 L CA -0.737 54.030 54.840 -0.123 0.000 0.818 78 L CB 1.913 43.915 42.059 -0.096 0.000 1.310 78 L HN 0.685 nan 8.230 nan 0.000 0.416 79 A N 2.540 124.901 122.820 -0.765 0.000 2.386 79 A HA 0.453 4.773 4.320 0.000 0.000 0.248 79 A C -1.818 175.126 177.584 -1.067 0.000 1.082 79 A CA -1.102 50.126 52.037 -1.347 0.000 0.789 79 A CB -0.013 17.382 19.000 -2.674 0.000 1.025 79 A HN 0.645 nan 8.150 nan 0.000 0.490 80 P HA -0.139 nan 4.420 nan 0.000 0.220 80 P C 0.611 177.842 177.300 -0.115 0.000 1.144 80 P CA 1.800 64.730 63.100 -0.283 0.000 0.800 80 P CB -0.014 31.649 31.700 -0.061 0.000 0.772 81 W N -2.613 118.614 121.300 -0.123 0.000 3.316 81 W HA 0.268 4.928 4.660 -0.000 0.000 0.327 81 W C 0.246 176.803 176.519 0.064 0.000 1.232 81 W CA -0.473 56.846 57.345 -0.044 0.000 1.805 81 W CB -1.643 27.782 29.460 -0.058 0.000 1.090 81 W HN -0.027 nan 8.180 nan 0.000 0.654 82 H N 1.184 120.144 119.070 -0.182 0.000 2.505 82 H HA 0.398 4.955 4.556 0.000 0.000 0.351 82 H C 0.481 175.836 175.328 0.046 0.000 1.151 82 H CA 0.109 56.122 56.048 -0.058 0.000 1.339 82 H CB 1.374 31.039 29.762 -0.161 0.000 1.483 82 H HN -0.101 nan 8.280 nan 0.000 0.558 83 T N 0.036 114.726 114.554 0.226 0.000 2.888 83 T HA 0.282 4.632 4.350 0.000 0.000 0.284 83 T C -0.932 173.930 174.700 0.270 0.000 1.017 83 T CA -1.037 61.175 62.100 0.187 0.000 1.022 83 T CB 1.867 70.808 68.868 0.122 0.000 1.013 83 T HN 0.651 nan 8.240 nan 0.000 0.465 84 W N 3.240 124.541 121.300 0.002 0.000 3.405 84 W HA 0.292 4.952 4.660 -0.000 0.000 0.329 84 W C -0.563 175.951 176.519 -0.008 0.000 1.142 84 W CA -0.800 56.537 57.345 -0.014 0.000 1.235 84 W CB 1.833 31.285 29.460 -0.013 0.000 1.341 84 W HN 1.072 nan 8.180 nan 0.000 0.481 85 E N 3.263 123.177 120.200 -0.477 0.000 2.558 85 E HA 0.316 4.666 4.350 0.000 0.000 0.205 85 E C 0.784 177.120 176.600 -0.440 0.000 1.006 85 E CA -0.350 55.849 56.400 -0.336 0.000 0.961 85 E CB 0.739 30.291 29.700 -0.246 0.000 1.044 85 E HN 0.308 nan 8.360 nan 0.000 0.465 86 G N 0.702 109.011 108.800 -0.818 0.000 2.525 86 G HA2 0.374 4.335 3.960 0.000 0.000 0.287 86 G HA3 0.374 4.335 3.960 0.000 0.000 0.287 86 G C 0.730 175.690 174.900 0.100 0.000 1.350 86 G CA -0.135 44.773 45.100 -0.319 0.000 1.039 86 G HN 0.175 nan 8.290 nan 0.000 0.513 87 A N -1.042 121.859 122.820 0.136 0.000 2.021 87 A HA 0.253 4.574 4.320 0.000 0.000 0.216 87 A C 1.090 178.759 177.584 0.142 0.000 1.163 87 A CA 0.580 52.682 52.037 0.108 0.000 0.676 87 A CB -0.318 18.711 19.000 0.049 0.000 0.818 87 A HN 0.576 nan 8.150 nan 0.000 0.453 88 E N -0.010 120.333 120.200 0.238 0.000 2.508 88 E HA 0.125 4.475 4.350 0.000 0.000 0.266 88 E C -0.348 176.278 176.600 0.043 0.000 1.010 88 E CA 0.344 56.807 56.400 0.105 0.000 0.955 88 E CB 0.203 29.955 29.700 0.088 0.000 0.946 88 E HN 0.434 nan 8.360 nan 0.000 0.454 89 I N 5.479 126.006 120.570 -0.073 0.000 2.436 89 I HA 0.103 4.273 4.170 0.000 0.000 0.289 89 I C -1.807 174.363 176.117 0.089 0.000 1.083 89 I CA -1.857 59.435 61.300 -0.013 0.000 1.372 89 I CB 0.328 38.253 38.000 -0.126 0.000 1.408 89 I HN 0.244 nan 8.210 nan 0.000 0.516 90 P HA 0.159 nan 4.420 nan 0.000 0.275 90 P C -0.961 176.359 177.300 0.034 0.000 1.227 90 P CA -0.365 62.730 63.100 -0.009 0.000 0.781 90 P CB 1.580 33.281 31.700 0.002 0.000 0.906 91 L N 4.314 125.514 121.223 -0.038 0.000 2.427 91 L HA 0.239 4.580 4.340 0.000 0.000 0.264 91 L C -0.407 176.400 176.870 -0.106 0.000 0.989 91 L CA -0.593 54.207 54.840 -0.068 0.000 0.865 91 L CB 1.729 43.706 42.059 -0.137 0.000 1.209 91 L HN 0.095 nan 8.230 nan 0.000 0.430 92 V N 5.380 125.241 119.914 -0.088 0.000 2.408 92 V HA 0.439 4.559 4.120 0.000 0.000 0.267 92 V C 0.076 176.095 176.094 -0.125 0.000 1.047 92 V CA -0.248 61.980 62.300 -0.119 0.000 0.937 92 V CB 1.072 32.842 31.823 -0.089 0.000 0.999 92 V HN 0.371 nan 8.190 nan 0.000 0.472 93 I N 3.865 124.335 120.570 -0.167 0.000 2.447 93 I HA 0.340 4.510 4.170 0.000 0.000 0.287 93 I C 0.083 176.098 176.117 -0.170 0.000 1.023 93 I CA -0.958 60.257 61.300 -0.141 0.000 1.083 93 I CB 1.828 39.758 38.000 -0.117 0.000 1.245 93 I HN 0.601 nan 8.210 nan 0.000 0.434 94 E N 8.851 128.982 120.200 -0.115 0.000 2.406 94 E HA 0.186 4.536 4.350 0.000 0.000 0.258 94 E C -2.230 174.351 176.600 -0.032 0.000 1.043 94 E CA -0.913 55.443 56.400 -0.073 0.000 0.929 94 E CB 0.331 30.024 29.700 -0.012 0.000 0.969 94 E HN 0.290 nan 8.360 nan 0.000 0.462 103 H N -0.488 118.595 119.070 0.022 0.000 2.562 103 H HA 0.240 4.796 4.556 -0.000 0.000 0.267 103 H C 0.960 176.294 175.328 0.010 0.000 0.959 103 H CA 0.318 56.388 56.048 0.037 0.000 1.204 103 H CB 0.324 30.144 29.762 0.097 0.000 1.430 103 H HN 0.351 nan 8.280 nan 0.000 0.545 104 H N 0.260 119.357 119.070 0.046 0.000 2.505 104 H HA 0.015 4.571 4.556 0.000 0.000 0.351 104 H C 0.720 175.997 175.328 -0.084 0.000 1.151 104 H CA 0.039 56.056 56.048 -0.052 0.000 1.339 104 H CB 1.409 31.077 29.762 -0.156 0.000 1.483 104 H HN 0.320 nan 8.280 nan 0.000 0.558 105 E N 0.898 120.953 120.200 -0.242 0.000 2.077 105 E HA -0.165 4.185 4.350 0.000 0.000 0.193 105 E C 2.063 178.711 176.600 0.080 0.000 0.989 105 E CA 2.233 58.613 56.400 -0.033 0.000 0.800 105 E CB -0.017 29.701 29.700 0.030 0.000 0.746 105 E HN 0.789 nan 8.360 nan 0.000 0.452 106 T N -2.335 112.312 114.554 0.154 0.000 2.777 106 T HA -0.116 4.234 4.350 0.000 0.000 0.266 106 T C 2.042 176.739 174.700 -0.005 0.000 1.040 106 T CA 1.579 63.691 62.100 0.020 0.000 1.141 106 T CB -0.709 68.044 68.868 -0.192 0.000 0.868 106 T HN -0.002 nan 8.240 nan 0.000 0.444 107 T N 1.257 115.805 114.554 -0.009 0.000 2.746 107 T HA -0.003 4.347 4.350 0.000 0.000 0.267 107 T C 2.118 176.802 174.700 -0.027 0.000 1.039 107 T CA 1.357 63.436 62.100 -0.035 0.000 1.142 107 T CB -0.275 68.575 68.868 -0.030 0.000 0.866 107 T HN 0.355 nan 8.240 nan 0.000 0.444 108 R N 0.364 120.862 120.500 -0.003 0.000 2.073 108 R HA 0.049 4.389 4.340 0.000 0.000 0.234 108 R C 2.362 178.680 176.300 0.030 0.000 1.134 108 R CA 1.117 57.221 56.100 0.007 0.000 0.952 108 R CB -0.455 29.850 30.300 0.008 0.000 0.850 108 R HN 0.347 nan 8.270 nan 0.000 0.433 109 L N -0.417 120.830 121.223 0.040 0.000 2.046 109 L HA -0.155 4.185 4.340 0.000 0.000 0.208 109 L C 2.546 179.438 176.870 0.038 0.000 1.077 109 L CA 1.333 56.204 54.840 0.051 0.000 0.747 109 L CB -0.508 41.593 42.059 0.069 0.000 0.896 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 A N -0.054 122.773 122.820 0.013 0.000 1.898 110 A HA -0.133 4.187 4.320 0.000 0.000 0.216 110 A C 2.241 179.828 177.584 0.005 0.000 1.181 110 A CA 1.275 53.307 52.037 -0.007 0.000 0.620 110 A CB -0.597 18.381 19.000 -0.037 0.000 0.819 110 A HN 0.349 nan 8.150 nan 0.000 0.442 111 L N -0.788 120.433 121.223 -0.003 0.000 2.056 111 L HA -0.180 4.160 4.340 0.000 0.000 0.207 111 L C 2.559 179.551 176.870 0.203 0.000 1.078 111 L CA 1.613 56.464 54.840 0.019 0.000 0.749 111 L CB -0.379 41.639 42.059 -0.068 0.000 0.901 111 L HN 0.348 nan 8.230 nan 0.000 0.433 112 K N -0.017 120.473 120.400 0.150 0.000 2.057 112 K HA -0.077 4.243 4.320 0.000 0.000 0.206 112 K C 2.252 178.929 176.600 0.128 0.000 1.050 112 K CA 1.216 57.587 56.287 0.141 0.000 0.935 112 K CB -0.223 32.332 32.500 0.092 0.000 0.715 112 K HN 0.249 nan 8.250 nan 0.000 0.439 113 A N 1.694 124.585 122.820 0.119 0.000 1.898 113 A HA -0.122 4.198 4.320 0.000 0.000 0.216 113 A C 2.131 179.841 177.584 0.209 0.000 1.181 113 A CA 1.044 53.181 52.037 0.167 0.000 0.620 113 A CB -0.663 18.391 19.000 0.091 0.000 0.819 113 A HN 0.175 nan 8.150 nan 0.000 0.442 114 L N -0.663 120.645 121.223 0.142 0.000 2.013 114 L HA -0.282 4.059 4.340 0.000 0.000 0.212 114 L C 3.073 180.043 176.870 0.167 0.000 1.073 114 L CA 1.473 56.396 54.840 0.138 0.000 0.753 114 L CB -0.492 41.629 42.059 0.103 0.000 0.890 114 L HN 0.475 nan 8.230 nan 0.000 0.432 115 A N -0.298 122.638 122.820 0.193 0.000 1.978 115 A HA -0.225 4.095 4.320 0.000 0.000 0.220 115 A C 2.259 179.870 177.584 0.044 0.000 1.170 115 A CA 1.576 53.685 52.037 0.120 0.000 0.636 115 A CB -0.440 18.596 19.000 0.060 0.000 0.810 115 A HN 0.424 nan 8.150 nan 0.000 0.448 116 R N -1.632 118.890 120.500 0.036 0.000 2.075 116 R HA 0.001 4.341 4.340 0.000 0.000 0.226 116 R C 1.811 178.007 176.300 -0.173 0.000 1.114 116 R CA 1.286 57.331 56.100 -0.091 0.000 0.972 116 R CB -0.325 29.881 30.300 -0.156 0.000 0.869 116 R HN 0.665 nan 8.270 nan 0.000 0.437 117 H N -0.507 118.575 119.070 0.020 0.000 2.562 117 H HA 0.095 4.651 4.556 0.000 0.000 0.267 117 H C 0.243 175.587 175.328 0.026 0.000 0.959 117 H CA -0.030 56.030 56.048 0.019 0.000 1.204 117 H CB 0.371 30.140 29.762 0.013 0.000 1.430 117 H HN -0.013 nan 8.280 nan 0.000 0.545 118 L N 1.807 123.107 121.223 0.128 0.000 2.350 118 L HA 0.288 4.628 4.340 0.000 0.000 0.275 118 L C -0.074 176.831 176.870 0.059 0.000 1.099 118 L CA -0.200 54.696 54.840 0.093 0.000 0.808 118 L CB 0.842 42.955 42.059 0.091 0.000 1.149 118 L HN -0.052 nan 8.230 nan 0.000 0.442 119 R N 3.958 124.489 120.500 0.052 0.000 2.803 119 R HA 0.540 4.880 4.340 0.000 0.000 0.276 119 R C -2.472 173.849 176.300 0.035 0.000 0.978 119 R CA -1.941 54.179 56.100 0.035 0.000 0.939 119 R CB 1.174 31.492 30.300 0.029 0.000 1.179 119 R HN 0.446 nan 8.270 nan 0.000 0.472 120 P HA -0.034 nan 4.420 nan 0.000 0.264 120 P C 0.491 177.807 177.300 0.026 0.000 1.183 120 P CA 1.227 64.342 63.100 0.026 0.000 0.763 120 P CB 0.580 32.290 31.700 0.017 0.000 0.807 121 G N 1.674 110.490 108.800 0.028 0.000 2.199 121 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 121 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 121 G C 0.055 174.975 174.900 0.034 0.000 0.982 121 G CA -0.266 44.850 45.100 0.026 0.000 0.632 121 G HN 0.498 nan 8.290 nan 0.000 0.529 122 D N 0.906 121.332 120.400 0.044 0.000 2.372 122 D HA 0.510 5.150 4.640 0.000 0.000 0.243 122 D C 0.575 176.919 176.300 0.073 0.000 1.121 122 D CA 0.206 54.242 54.000 0.059 0.000 0.898 122 D CB 0.858 41.697 40.800 0.066 0.000 1.202 122 D HN 0.022 nan 8.370 nan 0.000 0.428 123 K N 0.839 121.299 120.400 0.099 0.000 2.227 123 K HA 0.435 4.755 4.320 0.000 0.000 0.280 123 K C -0.761 175.986 176.600 0.245 0.000 1.041 123 K CA -0.549 55.830 56.287 0.154 0.000 0.905 123 K CB 1.285 33.856 32.500 0.118 0.000 1.068 123 K HN 0.065 nan 8.250 nan 0.000 0.470 124 V N 3.901 123.941 119.914 0.209 0.000 2.680 124 V HA 0.466 4.586 4.120 0.000 0.000 0.309 124 V C -1.088 174.956 176.094 -0.082 0.000 1.052 124 V CA -1.140 61.211 62.300 0.085 0.000 0.908 124 V CB 1.848 33.675 31.823 0.008 0.000 1.001 124 V HN 0.507 nan 8.190 nan 0.000 0.431 125 L N 3.489 124.484 121.223 -0.380 0.000 2.325 125 L HA 0.670 5.010 4.340 0.000 0.000 0.281 125 L C -0.730 175.940 176.870 -0.334 0.000 1.004 125 L CA -0.014 54.442 54.840 -0.639 0.000 0.823 125 L CB 1.439 42.777 42.059 -1.201 0.000 1.236 125 L HN 0.718 nan 8.230 nan 0.000 0.415 126 D N 4.740 125.003 120.400 -0.229 0.000 2.473 126 D HA 0.212 4.852 4.640 0.000 0.000 0.226 126 D C -1.046 175.187 176.300 -0.113 0.000 1.089 126 D CA -0.289 53.629 54.000 -0.137 0.000 0.883 126 D CB 0.703 41.456 40.800 -0.078 0.000 1.029 126 D HN 0.484 nan 8.370 nan 0.000 0.517 127 L N 3.974 125.129 121.223 -0.114 0.000 2.283 127 L HA 0.529 4.869 4.340 0.000 0.000 0.287 127 L C 0.939 177.789 176.870 -0.034 0.000 1.073 127 L CA 0.618 55.418 54.840 -0.067 0.000 0.822 127 L CB 0.564 42.597 42.059 -0.042 0.000 1.186 127 L HN 0.628 nan 8.230 nan 0.000 0.436 128 G N 2.492 111.278 108.800 -0.024 0.000 2.414 128 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 128 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 128 G C 0.658 175.543 174.900 -0.026 0.000 1.128 128 G CA 0.338 45.425 45.100 -0.022 0.000 0.944 128 G HN 0.791 nan 8.290 nan 0.000 0.500 129 T N -0.601 113.949 114.554 -0.006 0.000 2.881 129 T HA 0.258 4.608 4.350 0.000 0.000 0.270 129 T C 2.645 177.328 174.700 -0.029 0.000 1.068 129 T CA 2.855 64.964 62.100 0.014 0.000 1.131 129 T CB -0.593 68.353 68.868 0.130 0.000 0.871 129 T HN 2.400 nan 8.240 nan 0.000 0.479 130 G N 0.585 109.351 108.800 -0.056 0.000 2.629 130 G HA2 -0.412 3.548 3.960 0.000 0.000 0.313 130 G HA3 -0.412 3.548 3.960 0.000 0.000 0.313 130 G C 1.325 176.151 174.900 -0.125 0.000 1.217 130 G CA 1.727 46.778 45.100 -0.082 0.000 0.994 130 G HN 1.150 nan 8.290 nan 0.000 0.549 131 S N 0.983 116.619 115.700 -0.107 0.000 2.500 131 S HA 0.289 4.759 4.470 0.000 0.000 0.239 131 S C 2.509 177.017 174.600 -0.154 0.000 0.989 131 S CA 1.621 59.747 58.200 -0.124 0.000 0.951 131 S CB -0.314 62.836 63.200 -0.083 0.000 0.759 131 S HN 2.849 nan 8.310 nan 0.000 0.523 132 G N 0.026 108.762 108.800 -0.106 0.000 2.159 132 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 132 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 132 G C 0.717 175.652 174.900 0.057 0.000 0.977 132 G CA 0.451 45.572 45.100 0.035 0.000 0.652 132 G HN 0.944 nan 8.290 nan 0.000 0.531 133 V N 0.617 120.509 119.914 -0.036 0.000 2.324 133 V HA -0.165 3.955 4.120 0.000 0.000 0.250 133 V C 2.686 178.707 176.094 -0.122 0.000 1.060 133 V CA 2.924 65.171 62.300 -0.088 0.000 1.042 133 V CB -0.248 31.505 31.823 -0.118 0.000 0.650 133 V HN 0.552 nan 8.190 nan 0.000 0.450 134 L N -0.087 121.079 121.223 -0.094 0.000 2.072 134 L HA -0.014 4.326 4.340 0.000 0.000 0.205 134 L C 2.815 179.634 176.870 -0.086 0.000 1.079 134 L CA 1.447 56.217 54.840 -0.117 0.000 0.752 134 L CB -0.951 41.053 42.059 -0.092 0.000 0.906 134 L HN 0.405 nan 8.230 nan 0.000 0.436 135 A N 0.415 123.219 122.820 -0.026 0.000 1.933 135 A HA -0.168 4.152 4.320 0.000 0.000 0.218 135 A C 2.228 179.786 177.584 -0.042 0.000 1.175 135 A CA 1.479 53.492 52.037 -0.041 0.000 0.628 135 A CB -0.613 18.369 19.000 -0.030 0.000 0.814 135 A HN 0.345 nan 8.150 nan 0.000 0.444 136 I N -0.438 120.130 120.570 -0.004 0.000 2.252 136 I HA -0.245 3.925 4.170 0.000 0.000 0.245 136 I C 2.965 179.050 176.117 -0.054 0.000 1.102 136 I CA 0.986 62.281 61.300 -0.010 0.000 1.385 136 I CB -0.298 37.707 38.000 0.009 0.000 1.064 136 I HN 0.352 nan 8.210 nan 0.000 0.414 137 A N 0.731 123.457 122.820 -0.157 0.000 1.902 137 A HA -0.170 4.151 4.320 0.000 0.000 0.217 137 A C 2.536 180.116 177.584 -0.007 0.000 1.181 137 A CA 1.828 53.712 52.037 -0.256 0.000 0.623 137 A CB -0.820 17.745 19.000 -0.724 0.000 0.818 137 A HN 0.430 nan 8.150 nan 0.000 0.443 138 A N -0.266 122.538 122.820 -0.026 0.000 1.883 138 A HA -0.177 4.143 4.320 0.000 0.000 0.217 138 A C 1.959 179.566 177.584 0.038 0.000 1.186 138 A CA 1.702 53.753 52.037 0.022 0.000 0.624 138 A CB -0.485 18.508 19.000 -0.013 0.000 0.822 138 A HN 0.491 nan 8.150 nan 0.000 0.444 139 E N 0.259 120.466 120.200 0.011 0.000 2.085 139 E HA -0.178 4.172 4.350 0.000 0.000 0.194 139 E C 1.880 178.509 176.600 0.049 0.000 0.994 139 E CA 1.127 57.537 56.400 0.016 0.000 0.801 139 E CB -0.321 29.376 29.700 -0.005 0.000 0.743 139 E HN 0.541 nan 8.360 nan 0.000 0.453 140 K N 0.455 120.903 120.400 0.080 0.000 2.209 140 K HA -0.062 4.258 4.320 0.000 0.000 0.204 140 K C 2.110 178.785 176.600 0.125 0.000 1.048 140 K CA 0.569 56.928 56.287 0.121 0.000 0.940 140 K CB -0.087 32.536 32.500 0.205 0.000 0.729 140 K HN 0.199 nan 8.250 nan 0.000 0.451 141 L N -0.309 120.998 121.223 0.140 0.000 2.591 141 L HA 0.055 4.395 4.340 0.000 0.000 0.228 141 L C 1.061 177.968 176.870 0.061 0.000 1.133 141 L CA 0.397 55.301 54.840 0.107 0.000 0.880 141 L CB 0.035 42.184 42.059 0.151 0.000 1.033 141 L HN 0.387 nan 8.230 nan 0.000 0.450 142 G N -0.393 108.439 108.800 0.053 0.000 2.159 142 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 142 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 142 G C 0.442 175.363 174.900 0.034 0.000 0.986 142 G CA -0.249 44.873 45.100 0.036 0.000 0.651 142 G HN 0.484 nan 8.290 nan 0.000 0.523 143 G N -0.667 108.157 108.800 0.039 0.000 2.535 143 G HA2 0.613 4.573 3.960 0.000 0.000 0.303 143 G HA3 0.613 4.573 3.960 0.000 0.000 0.303 143 G C -0.428 174.486 174.900 0.022 0.000 1.237 143 G CA -0.475 44.646 45.100 0.036 0.000 0.986 143 G HN 0.370 nan 8.290 nan 0.000 0.494 144 K N -0.367 120.048 120.400 0.026 0.000 2.483 144 K HA 0.621 4.941 4.320 0.000 0.000 0.256 144 K C -0.405 176.205 176.600 0.016 0.000 0.961 144 K CA -0.216 56.078 56.287 0.013 0.000 0.873 144 K CB 1.503 34.019 32.500 0.026 0.000 1.107 144 K HN 0.666 nan 8.250 nan 0.000 0.432 145 A N 3.205 125.999 122.820 -0.043 0.000 2.355 145 A HA 0.751 5.071 4.320 0.000 0.000 0.324 145 A C -1.729 175.756 177.584 -0.166 0.000 1.117 145 A CA -0.727 51.263 52.037 -0.079 0.000 0.785 145 A CB 1.025 19.956 19.000 -0.116 0.000 1.254 145 A HN 0.595 nan 8.150 nan 0.000 0.453 146 L N 1.633 122.764 121.223 -0.153 0.000 2.349 146 L HA 0.766 5.106 4.340 0.000 0.000 0.278 146 L C 0.163 176.886 176.870 -0.246 0.000 0.996 146 L CA -0.059 54.635 54.840 -0.245 0.000 0.825 146 L CB 1.602 43.575 42.059 -0.143 0.000 1.243 146 L HN 0.765 nan 8.230 nan 0.000 0.412 147 G N 4.898 113.542 108.800 -0.260 0.000 2.370 147 G HA2 0.582 4.542 3.960 0.000 0.000 0.317 147 G HA3 0.582 4.542 3.960 0.000 0.000 0.317 147 G C -1.001 173.945 174.900 0.077 0.000 1.162 147 G CA -0.252 44.846 45.100 -0.002 0.000 0.922 147 G HN 0.898 nan 8.290 nan 0.000 0.454 148 V N -0.015 119.904 119.914 0.010 0.000 2.715 148 V HA 0.837 4.957 4.120 0.000 0.000 0.310 148 V C -1.090 175.015 176.094 0.018 0.000 1.054 148 V CA -1.129 61.179 62.300 0.013 0.000 0.928 148 V CB 2.294 34.104 31.823 -0.021 0.000 1.007 148 V HN 0.590 nan 8.190 nan 0.000 0.437 149 D N 1.995 122.404 120.400 0.016 0.000 2.859 149 D HA 0.386 5.026 4.640 0.000 0.000 0.223 149 D C 0.745 177.046 176.300 0.001 0.000 1.218 149 D CA -0.352 53.648 54.000 -0.000 0.000 0.850 149 D CB 2.446 43.236 40.800 -0.016 0.000 1.656 149 D HN 0.742 nan 8.370 nan 0.000 0.484 150 I N -0.785 119.784 120.570 -0.001 0.000 3.111 150 I HA 0.119 4.289 4.170 0.000 0.000 0.272 150 I C 0.541 176.656 176.117 -0.003 0.000 1.268 150 I CA 0.405 61.707 61.300 0.003 0.000 1.467 150 I CB 0.059 38.062 38.000 0.005 0.000 1.087 150 I HN 0.018 nan 8.210 nan 0.000 0.467 151 D N 3.254 123.647 120.400 -0.011 0.000 2.428 151 D HA 0.203 4.843 4.640 0.000 0.000 0.221 151 D C -1.324 174.963 176.300 -0.023 0.000 1.123 151 D CA -2.843 51.147 54.000 -0.018 0.000 0.869 151 D CB 1.234 42.019 40.800 -0.025 0.000 1.032 151 D HN 0.046 nan 8.370 nan 0.000 0.506 152 P HA -0.192 nan 4.420 nan 0.000 0.218 152 P C 1.578 178.860 177.300 -0.032 0.000 1.146 152 P CA 1.002 64.091 63.100 -0.018 0.000 0.813 152 P CB 0.108 31.804 31.700 -0.007 0.000 0.778 153 M N -0.352 119.229 119.600 -0.032 0.000 2.358 153 M HA -0.077 4.404 4.480 0.000 0.000 0.264 153 M C 2.112 178.378 176.300 -0.058 0.000 1.064 153 M CA 1.518 56.795 55.300 -0.038 0.000 1.093 153 M CB -0.979 31.602 32.600 -0.031 0.000 1.401 153 M HN -0.068 nan 8.290 nan 0.000 0.440 154 V N -2.216 117.655 119.914 -0.071 0.000 2.951 154 V HA -0.063 4.057 4.120 0.000 0.000 0.255 154 V C 1.981 177.977 176.094 -0.164 0.000 1.088 154 V CA 0.727 62.964 62.300 -0.105 0.000 1.109 154 V CB -0.883 30.878 31.823 -0.104 0.000 0.724 154 V HN 0.404 nan 8.190 nan 0.000 0.471 155 L N 0.129 121.265 121.223 -0.144 0.000 2.043 155 L HA -0.078 4.263 4.340 0.000 0.000 0.212 155 L C 0.314 177.054 176.870 -0.217 0.000 1.075 155 L CA 2.076 56.798 54.840 -0.196 0.000 0.752 155 L CB -2.052 39.955 42.059 -0.087 0.000 0.891 155 L HN 0.360 nan 8.230 nan 0.000 0.432 156 P HA -0.190 nan 4.420 nan 0.000 0.217 156 P C 1.498 178.723 177.300 -0.125 0.000 1.150 156 P CA 1.062 64.102 63.100 -0.100 0.000 0.832 156 P CB 0.074 31.740 31.700 -0.057 0.000 0.787 157 Q N 0.011 119.728 119.800 -0.138 0.000 2.167 157 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 157 Q C 1.940 177.816 176.000 -0.206 0.000 0.970 157 Q CA 1.812 57.537 55.803 -0.130 0.000 0.855 157 Q CB -1.243 27.434 28.738 -0.101 0.000 0.911 157 Q HN 0.074 nan 8.270 nan 0.000 0.438 158 A N 0.114 122.716 122.820 -0.364 0.000 1.873 158 A HA -0.186 4.134 4.320 0.000 0.000 0.215 158 A C 2.055 179.296 177.584 -0.571 0.000 1.186 158 A CA 1.678 53.331 52.037 -0.638 0.000 0.616 158 A CB -0.784 17.489 19.000 -1.211 0.000 0.823 158 A HN 0.456 nan 8.150 nan 0.000 0.442 159 E N -0.052 119.868 120.200 -0.467 0.000 2.097 159 E HA -0.138 4.212 4.350 0.000 0.000 0.196 159 E C 2.083 178.673 176.600 -0.017 0.000 1.000 159 E CA 1.624 57.975 56.400 -0.082 0.000 0.804 159 E CB -0.376 29.310 29.700 -0.022 0.000 0.740 159 E HN 0.534 nan 8.360 nan 0.000 0.454 160 A N 0.497 123.280 122.820 -0.061 0.000 1.930 160 A HA -0.172 4.148 4.320 0.000 0.000 0.217 160 A C 1.929 179.501 177.584 -0.020 0.000 1.175 160 A CA 1.513 53.535 52.037 -0.026 0.000 0.627 160 A CB -0.518 18.464 19.000 -0.030 0.000 0.815 160 A HN 0.209 nan 8.150 nan 0.000 0.443 161 N N 0.603 119.275 118.700 -0.047 0.000 2.142 161 N HA -0.106 4.635 4.740 0.000 0.000 0.186 161 N C 1.956 177.472 175.510 0.011 0.000 1.023 161 N CA 1.495 54.524 53.050 -0.034 0.000 0.852 161 N CB -0.595 37.854 38.487 -0.063 0.000 0.998 161 N HN 0.452 nan 8.380 nan 0.000 0.424 162 A N 1.563 124.422 122.820 0.064 0.000 1.873 162 A HA -0.219 4.101 4.320 0.000 0.000 0.218 162 A C 2.200 179.825 177.584 0.069 0.000 1.193 162 A CA 1.872 53.981 52.037 0.121 0.000 0.629 162 A CB -0.681 18.477 19.000 0.263 0.000 0.826 162 A HN 0.314 nan 8.150 nan 0.000 0.447 163 K N -0.391 120.046 120.400 0.061 0.000 2.074 163 K HA -0.206 4.114 4.320 0.000 0.000 0.209 163 K C 2.211 178.828 176.600 0.029 0.000 1.048 163 K CA 1.734 58.047 56.287 0.043 0.000 0.926 163 K CB -0.177 32.346 32.500 0.037 0.000 0.713 163 K HN 0.511 nan 8.250 nan 0.000 0.444 164 R N 0.082 120.593 120.500 0.018 0.000 2.152 164 R HA -0.036 4.304 4.340 0.000 0.000 0.232 164 R C 1.477 177.783 176.300 0.010 0.000 1.117 164 R CA 1.106 57.212 56.100 0.009 0.000 0.981 164 R CB -0.218 30.077 30.300 -0.009 0.000 0.870 164 R HN 0.284 nan 8.270 nan 0.000 0.451 165 N N 0.095 118.803 118.700 0.015 0.000 2.336 165 N HA 0.014 4.754 4.740 0.000 0.000 0.189 165 N C 0.585 176.111 175.510 0.028 0.000 1.113 165 N CA 0.798 53.859 53.050 0.018 0.000 0.858 165 N CB 1.154 39.650 38.487 0.015 0.000 0.970 165 N HN 0.375 nan 8.380 nan 0.000 0.471 166 G N 1.212 110.029 108.800 0.029 0.000 2.198 166 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 166 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 166 G C 0.159 175.077 174.900 0.029 0.000 1.025 166 G CA 0.877 45.994 45.100 0.029 0.000 0.769 166 G HN 0.310 nan 8.290 nan 0.000 0.507 167 V N -4.201 115.732 119.914 0.032 0.000 3.126 167 V HA 0.994 5.114 4.120 0.000 0.000 0.314 167 V C -0.073 176.037 176.094 0.026 0.000 1.138 167 V CA -1.603 60.712 62.300 0.026 0.000 1.034 167 V CB 2.235 34.072 31.823 0.022 0.000 1.075 167 V HN 0.509 nan 8.190 nan 0.000 0.442 168 R N 2.028 122.529 120.500 0.000 0.000 2.718 168 R HA 0.605 4.945 4.340 0.000 0.000 0.266 168 R C -2.965 173.275 176.300 -0.099 0.000 1.776 168 R CA -1.566 54.526 56.100 -0.014 0.000 1.567 168 R CB 0.402 30.704 30.300 0.004 0.000 1.336 168 R HN 0.744 nan 8.270 nan 0.000 0.619 169 P HA 0.207 nan 4.420 nan 0.000 0.274 169 P C -0.908 176.071 177.300 -0.535 0.000 1.260 169 P CA -0.566 62.289 63.100 -0.408 0.000 0.793 169 P CB 0.620 31.922 31.700 -0.663 0.000 1.048 170 R N 0.237 120.416 120.500 -0.534 0.000 2.368 170 R HA 0.541 4.881 4.340 0.000 0.000 0.302 170 R C -1.104 174.826 176.300 -0.616 0.000 1.002 170 R CA -0.314 55.540 56.100 -0.409 0.000 0.929 170 R CB 0.190 30.317 30.300 -0.288 0.000 1.073 170 R HN 0.327 nan 8.270 nan 0.000 0.464 171 F N 4.581 124.472 119.950 -0.099 0.000 2.520 171 F HA 0.507 5.034 4.527 0.000 0.000 0.322 171 F C -0.679 175.060 175.800 -0.102 0.000 1.103 171 F CA -1.084 56.858 58.000 -0.097 0.000 0.926 171 F CB 2.019 40.980 39.000 -0.064 0.000 1.154 171 F HN 0.310 nan 8.300 nan 0.000 0.453 172 L N 2.224 123.507 121.223 0.100 0.000 2.472 172 L HA 0.436 4.776 4.340 0.000 0.000 0.260 172 L C -0.938 175.953 176.870 0.035 0.000 0.963 172 L CA -0.446 54.408 54.840 0.023 0.000 0.829 172 L CB 2.135 44.141 42.059 -0.090 0.000 1.348 172 L HN 0.647 nan 8.230 nan 0.000 0.408 173 E N 2.876 123.097 120.200 0.035 0.000 2.316 173 E HA 0.570 4.920 4.350 0.000 0.000 0.275 173 E C -0.116 176.503 176.600 0.032 0.000 1.029 173 E CA 0.595 57.011 56.400 0.028 0.000 0.871 173 E CB 0.632 30.347 29.700 0.025 0.000 1.022 173 E HN 1.015 nan 8.360 nan 0.000 0.418 174 G N 2.181 110.996 108.800 0.025 0.000 2.302 174 G HA2 0.026 3.986 3.960 0.000 0.000 0.276 174 G HA3 0.026 3.986 3.960 0.000 0.000 0.276 174 G C -0.919 173.996 174.900 0.025 0.000 1.316 174 G CA -0.123 44.996 45.100 0.031 0.000 0.988 174 G HN 0.605 nan 8.290 nan 0.000 0.479 175 S N -2.166 113.554 115.700 0.033 0.000 3.255 175 S HA 0.636 5.106 4.470 0.000 0.000 0.305 175 S C 1.374 176.002 174.600 0.046 0.000 1.067 175 S CA 0.500 58.717 58.200 0.028 0.000 0.966 175 S CB 0.889 64.101 63.200 0.021 0.000 1.366 175 S HN 1.495 nan 8.310 nan 0.000 0.717 176 L N 2.529 123.783 121.223 0.052 0.000 2.013 176 L HA -0.025 4.315 4.340 0.000 0.000 0.212 176 L C 2.410 179.344 176.870 0.107 0.000 1.073 176 L CA 2.503 57.392 54.840 0.082 0.000 0.753 176 L CB -0.969 41.146 42.059 0.092 0.000 0.890 176 L HN 0.860 nan 8.230 nan 0.000 0.432 177 E N -0.943 119.308 120.200 0.085 0.000 2.118 177 E HA -0.236 4.114 4.350 0.000 0.000 0.195 177 E C 1.978 178.650 176.600 0.121 0.000 0.992 177 E CA 1.091 57.547 56.400 0.093 0.000 0.804 177 E CB -0.073 29.665 29.700 0.063 0.000 0.741 177 E HN 0.600 nan 8.360 nan 0.000 0.458 178 A N 0.709 123.599 122.820 0.118 0.000 2.067 178 A HA 0.009 4.329 4.320 0.000 0.000 0.219 178 A C 2.217 179.950 177.584 0.247 0.000 1.158 178 A CA 1.411 53.540 52.037 0.153 0.000 0.661 178 A CB -0.312 18.755 19.000 0.111 0.000 0.801 178 A HN 0.367 nan 8.150 nan 0.000 0.452 179 A N -0.232 122.728 122.820 0.235 0.000 1.975 179 A HA 0.170 4.490 4.320 0.000 0.000 0.215 179 A C 1.993 179.899 177.584 0.538 0.000 1.170 179 A CA 0.810 53.063 52.037 0.360 0.000 0.656 179 A CB -0.470 18.648 19.000 0.196 0.000 0.821 179 A HN 0.434 nan 8.150 nan 0.000 0.449 180 L N -0.336 121.102 121.223 0.359 0.000 2.034 180 L HA -0.205 4.135 4.340 0.000 0.000 0.217 180 L C -0.480 176.482 176.870 0.152 0.000 1.077 180 L CA 1.872 56.872 54.840 0.266 0.000 0.769 180 L CB -1.905 40.252 42.059 0.163 0.000 0.890 180 L HN 0.242 nan 8.230 nan 0.000 0.435 181 P HA -0.161 nan 4.420 nan 0.000 0.223 181 P C 1.052 178.168 177.300 -0.306 0.000 1.144 181 P CA 1.414 64.434 63.100 -0.133 0.000 0.783 181 P CB -0.023 31.542 31.700 -0.226 0.000 0.771 182 F N -1.975 117.962 119.950 -0.022 0.000 2.695 182 F HA 0.321 4.849 4.527 0.000 0.000 0.303 182 F C 1.818 177.329 175.800 -0.481 0.000 1.091 182 F CA -0.168 57.767 58.000 -0.107 0.000 1.300 182 F CB -0.407 38.634 39.000 0.068 0.000 1.071 182 F HN -0.165 nan 8.300 nan 0.000 0.578 183 G N 0.330 108.853 108.800 -0.461 0.000 2.606 183 G HA2 0.452 4.412 3.960 0.000 0.000 0.262 183 G HA3 0.452 4.412 3.960 0.000 0.000 0.262 183 G C -2.202 172.455 174.900 -0.405 0.000 1.394 183 G CA -0.982 43.538 45.100 -0.967 0.000 1.044 183 G HN -0.142 nan 8.290 nan 0.000 0.553 184 P HA 0.366 nan 4.420 nan 0.000 0.274 184 P C -1.304 175.764 177.300 -0.386 0.000 1.256 184 P CA -0.099 62.867 63.100 -0.223 0.000 0.795 184 P CB 0.793 32.470 31.700 -0.038 0.000 1.038 185 F N -0.845 119.137 119.950 0.053 0.000 2.523 185 F HA 0.261 4.789 4.527 0.000 0.000 0.329 185 F C 1.685 177.509 175.800 0.041 0.000 1.061 185 F CA -0.463 57.564 58.000 0.045 0.000 0.967 185 F CB 0.716 39.740 39.000 0.040 0.000 1.218 185 F HN 0.204 nan 8.300 nan 0.000 0.480 186 D N 0.521 121.054 120.400 0.222 0.000 2.213 186 D HA 0.050 4.690 4.640 0.000 0.000 0.205 186 D C -0.021 176.364 176.300 0.142 0.000 0.961 186 D CA 1.261 55.346 54.000 0.142 0.000 0.853 186 D CB 0.733 41.596 40.800 0.105 0.000 0.967 186 D HN 0.246 nan 8.370 nan 0.000 0.496 187 L N 0.685 121.998 121.223 0.150 0.000 2.472 187 L HA 0.328 4.668 4.340 0.000 0.000 0.260 187 L C -2.034 174.833 176.870 -0.005 0.000 0.963 187 L CA -0.710 54.174 54.840 0.073 0.000 0.829 187 L CB 2.813 44.907 42.059 0.059 0.000 1.348 187 L HN -0.214 nan 8.230 nan 0.000 0.408 188 L N 5.610 126.784 121.223 -0.081 0.000 2.365 188 L HA 0.717 5.057 4.340 0.000 0.000 0.273 188 L C -1.909 174.833 176.870 -0.213 0.000 1.000 188 L CA -0.496 54.223 54.840 -0.203 0.000 0.819 188 L CB 1.959 43.864 42.059 -0.256 0.000 1.284 188 L HN 0.540 nan 8.230 nan 0.000 0.418 189 V N 4.882 124.677 119.914 -0.199 0.000 2.588 189 V HA 0.911 5.031 4.120 0.000 0.000 0.304 189 V C -0.636 175.367 176.094 -0.152 0.000 1.042 189 V CA 0.004 62.205 62.300 -0.166 0.000 0.877 189 V CB 1.700 33.457 31.823 -0.110 0.000 0.996 189 V HN 1.102 nan 8.190 nan 0.000 0.425 190 A N 5.022 127.767 122.820 -0.124 0.000 2.499 190 A HA 0.572 4.892 4.320 0.000 0.000 0.280 190 A C -0.761 176.883 177.584 0.101 0.000 1.135 190 A CA -0.538 51.494 52.037 -0.009 0.000 0.744 190 A CB 0.812 19.831 19.000 0.031 0.000 1.213 190 A HN 0.781 nan 8.150 nan 0.000 0.434 191 N N 3.556 122.275 118.700 0.032 0.000 2.767 191 N HA 0.524 5.264 4.740 0.000 0.000 0.238 191 N C -0.163 175.346 175.510 -0.001 0.000 1.083 191 N CA -0.014 53.050 53.050 0.023 0.000 0.964 191 N CB -0.141 38.313 38.487 -0.055 0.000 1.252 191 N HN 0.654 nan 8.380 nan 0.000 0.512 192 L N 1.747 122.974 121.223 0.007 0.000 2.801 192 L HA 0.582 4.922 4.340 0.000 0.000 0.220 192 L C -0.780 176.070 176.870 -0.033 0.000 1.608 192 L CA -0.764 53.992 54.840 -0.140 0.000 2.712 192 L CB 0.084 41.881 42.059 -0.437 0.000 2.517 192 L HN 0.347 nan 8.230 nan 0.000 0.812 193 Y N -2.984 117.124 120.300 -0.321 0.000 2.592 193 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 193 Y C 0.398 176.232 175.900 -0.110 0.000 1.136 193 Y CA -0.739 57.307 58.100 -0.090 0.000 1.042 193 Y CB 0.943 39.391 38.460 -0.020 0.000 1.325 193 Y HN 0.290 nan 8.280 nan 0.000 0.457 194 A N 1.129 124.085 122.820 0.227 0.000 1.903 194 A HA -0.232 4.088 4.320 0.000 0.000 0.219 194 A C 1.576 179.206 177.584 0.077 0.000 1.191 194 A CA 2.522 54.679 52.037 0.200 0.000 0.638 194 A CB -0.801 18.320 19.000 0.201 0.000 0.823 194 A HN 0.934 nan 8.150 nan 0.000 0.451 195 E N -0.802 119.475 120.200 0.128 0.000 2.150 195 E HA -0.120 4.230 4.350 0.000 0.000 0.193 195 E C 1.832 178.350 176.600 -0.137 0.000 0.985 195 E CA 0.951 57.390 56.400 0.066 0.000 0.814 195 E CB -0.271 29.555 29.700 0.210 0.000 0.752 195 E HN 0.506 nan 8.360 nan 0.000 0.466 196 L N 0.373 121.259 121.223 -0.563 0.000 2.072 196 L HA -0.115 4.225 4.340 0.000 0.000 0.205 196 L C 1.828 178.455 176.870 -0.404 0.000 1.079 196 L CA 1.873 56.323 54.840 -0.650 0.000 0.752 196 L CB -0.553 40.767 42.059 -1.233 0.000 0.906 196 L HN 0.201 nan 8.230 nan 0.000 0.436 197 H N -0.156 118.758 119.070 -0.261 0.000 2.319 197 H HA -0.043 4.513 4.556 0.000 0.000 0.299 197 H C 2.172 177.378 175.328 -0.203 0.000 1.092 197 H CA 1.440 57.416 56.048 -0.120 0.000 1.302 197 H CB -0.643 29.128 29.762 0.015 0.000 1.373 197 H HN 0.462 nan 8.280 nan 0.000 0.497 198 A N 1.265 124.076 122.820 -0.015 0.000 1.892 198 A HA -0.171 4.149 4.320 0.000 0.000 0.218 198 A C 2.722 180.239 177.584 -0.113 0.000 1.188 198 A CA 2.280 54.285 52.037 -0.053 0.000 0.631 198 A CB -0.975 18.017 19.000 -0.014 0.000 0.822 198 A HN 0.460 nan 8.150 nan 0.000 0.447 199 A N -0.717 122.021 122.820 -0.136 0.000 1.969 199 A HA 0.067 4.387 4.320 0.000 0.000 0.218 199 A C 2.022 179.471 177.584 -0.225 0.000 1.169 199 A CA 1.404 53.355 52.037 -0.144 0.000 0.635 199 A CB -0.469 18.457 19.000 -0.123 0.000 0.810 199 A HN 0.480 nan 8.150 nan 0.000 0.445 200 L N -1.043 119.949 121.223 -0.384 0.000 2.509 200 L HA 0.054 4.394 4.340 0.000 0.000 0.222 200 L C 2.803 179.204 176.870 -0.780 0.000 1.123 200 L CA 0.374 54.836 54.840 -0.630 0.000 0.856 200 L CB -0.478 41.013 42.059 -0.947 0.000 0.985 200 L HN 0.400 nan 8.230 nan 0.000 0.456 201 A N 1.623 124.133 122.820 -0.517 0.000 1.909 201 A HA -0.216 4.104 4.320 0.000 0.000 0.221 201 A C -0.070 177.530 177.584 0.026 0.000 1.223 201 A CA 2.247 54.162 52.037 -0.203 0.000 0.658 201 A CB -1.861 17.084 19.000 -0.091 0.000 0.831 201 A HN 0.282 nan 8.150 nan 0.000 0.462 202 P HA -0.110 nan 4.420 nan 0.000 0.217 202 P C 1.382 178.724 177.300 0.069 0.000 1.150 202 P CA 1.336 64.465 63.100 0.048 0.000 0.832 202 P CB -0.092 31.608 31.700 0.000 0.000 0.787 203 R N -2.081 118.419 120.500 0.000 0.000 2.193 203 R HA -0.014 4.326 4.340 0.000 0.000 0.213 203 R C 2.355 178.782 176.300 0.211 0.000 1.055 203 R CA 0.807 56.941 56.100 0.055 0.000 0.995 203 R CB -0.607 29.686 30.300 -0.011 0.000 0.893 203 R HN 0.347 nan 8.270 nan 0.000 0.459 204 Y N 0.469 120.845 120.300 0.127 0.000 2.145 204 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 204 Y C 2.729 178.831 175.900 0.336 0.000 1.145 204 Y CA 0.760 58.966 58.100 0.176 0.000 1.148 204 Y CB -0.069 38.431 38.460 0.067 0.000 0.981 204 Y HN 0.041 nan 8.280 nan 0.000 0.507 205 R N 1.040 121.882 120.500 0.570 0.000 2.091 205 R HA -0.213 4.127 4.340 0.000 0.000 0.238 205 R C 1.759 178.137 176.300 0.130 0.000 1.136 205 R CA 2.092 58.318 56.100 0.210 0.000 0.959 205 R CB -0.189 30.101 30.300 -0.017 0.000 0.856 205 R HN 0.421 nan 8.270 nan 0.000 0.437 206 E N -0.455 119.833 120.200 0.147 0.000 2.204 206 E HA -0.120 4.230 4.350 0.000 0.000 0.194 206 E C 1.719 178.408 176.600 0.148 0.000 0.989 206 E CA 0.931 57.397 56.400 0.110 0.000 0.824 206 E CB 0.003 29.759 29.700 0.093 0.000 0.756 206 E HN 0.481 nan 8.360 nan 0.000 0.477 207 A N 0.633 123.586 122.820 0.221 0.000 2.167 207 A HA 0.059 4.379 4.320 0.000 0.000 0.214 207 A C 0.881 178.658 177.584 0.322 0.000 1.151 207 A CA 0.434 52.647 52.037 0.293 0.000 0.735 207 A CB -0.053 19.137 19.000 0.317 0.000 0.802 207 A HN 0.046 nan 8.150 nan 0.000 0.467 208 L N 0.039 121.399 121.223 0.228 0.000 2.330 208 L HA 0.487 4.827 4.340 0.000 0.000 0.271 208 L C 0.157 177.089 176.870 0.103 0.000 1.013 208 L CA -1.292 53.663 54.840 0.192 0.000 0.816 208 L CB 1.944 44.120 42.059 0.194 0.000 1.287 208 L HN 0.140 nan 8.230 nan 0.000 0.435 209 V N -0.433 119.532 119.914 0.084 0.000 3.003 209 V HA 0.368 4.488 4.120 0.000 0.000 0.305 209 V C -2.358 173.751 176.094 0.025 0.000 1.078 209 V CA -1.880 60.443 62.300 0.039 0.000 1.083 209 V CB -0.114 31.728 31.823 0.032 0.000 1.039 209 V HN 0.544 nan 8.190 nan 0.000 0.481 210 P HA 0.295 nan 4.420 nan 0.000 0.265 210 P C 0.949 178.255 177.300 0.009 0.000 1.193 210 P CA 1.809 64.903 63.100 -0.010 0.000 0.765 210 P CB 0.721 32.413 31.700 -0.012 0.000 0.823 211 G N 1.744 110.550 108.800 0.010 0.000 2.179 211 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 211 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 211 G C 0.699 175.638 174.900 0.065 0.000 0.977 211 G CA -0.103 45.018 45.100 0.036 0.000 0.641 211 G HN 0.886 nan 8.290 nan 0.000 0.533 212 G N -0.591 108.252 108.800 0.072 0.000 2.699 212 G HA2 0.492 4.452 3.960 0.000 0.000 0.246 212 G HA3 0.492 4.452 3.960 0.000 0.000 0.246 212 G C 0.092 175.082 174.900 0.150 0.000 1.219 212 G CA -0.242 44.924 45.100 0.110 0.000 0.866 212 G HN 0.400 nan 8.290 nan 0.000 0.572 213 R N -0.788 119.796 120.500 0.141 0.000 2.740 213 R HA 0.660 5.000 4.340 0.000 0.000 0.282 213 R C -0.733 175.600 176.300 0.056 0.000 0.969 213 R CA -0.803 55.368 56.100 0.117 0.000 0.918 213 R CB 2.029 32.374 30.300 0.075 0.000 1.175 213 R HN 0.650 nan 8.270 nan 0.000 0.464 214 A N 3.704 126.525 122.820 0.002 0.000 2.332 214 A HA 0.562 4.882 4.320 0.000 0.000 0.300 214 A C -0.730 176.725 177.584 -0.214 0.000 1.153 214 A CA -0.678 51.253 52.037 -0.177 0.000 0.764 214 A CB 0.761 19.545 19.000 -0.359 0.000 1.174 214 A HN 0.535 nan 8.150 nan 0.000 0.467 215 L N 3.967 125.040 121.223 -0.250 0.000 2.276 215 L HA 0.458 4.798 4.340 0.000 0.000 0.286 215 L C -0.915 175.811 176.870 -0.240 0.000 1.024 215 L CA -0.246 54.453 54.840 -0.235 0.000 0.826 215 L CB 0.937 42.883 42.059 -0.189 0.000 1.211 215 L HN 0.572 nan 8.230 nan 0.000 0.422 216 L N 3.117 124.190 121.223 -0.251 0.000 2.313 216 L HA 0.666 5.006 4.340 0.000 0.000 0.283 216 L C 0.124 176.891 176.870 -0.173 0.000 1.013 216 L CA -0.054 54.555 54.840 -0.385 0.000 0.816 216 L CB 1.942 43.579 42.059 -0.703 0.000 1.236 216 L HN 0.539 nan 8.230 nan 0.000 0.419 217 T N 0.588 115.148 114.554 0.009 0.000 2.618 217 T HA 0.651 5.001 4.350 0.000 0.000 0.286 217 T C 0.560 175.419 174.700 0.265 0.000 1.027 217 T CA 0.360 62.536 62.100 0.127 0.000 1.063 217 T CB 1.607 70.513 68.868 0.063 0.000 1.440 217 T HN 0.871 nan 8.240 nan 0.000 0.505 218 G N 0.748 109.661 108.800 0.190 0.000 2.143 218 G HA2 -0.162 3.798 3.960 0.000 0.000 0.249 218 G HA3 -0.162 3.798 3.960 0.000 0.000 0.249 218 G C 0.020 175.187 174.900 0.445 0.000 0.981 218 G CA 0.321 45.516 45.100 0.158 0.000 0.665 218 G HN 0.750 nan 8.290 nan 0.000 0.528 219 I N 1.100 121.949 120.570 0.466 0.000 2.331 219 I HA 0.412 4.582 4.170 0.000 0.000 0.292 219 I C 0.927 177.255 176.117 0.352 0.000 0.998 219 I CA -0.833 60.702 61.300 0.393 0.000 1.267 219 I CB 1.174 39.336 38.000 0.270 0.000 1.386 219 I HN -0.034 nan 8.210 nan 0.000 0.476 220 L N 6.916 128.240 121.223 0.168 0.000 2.395 220 L HA 0.242 4.582 4.340 0.000 0.000 0.269 220 L C 1.492 178.328 176.870 -0.056 0.000 1.133 220 L CA -0.348 54.410 54.840 -0.136 0.000 0.812 220 L CB 0.768 42.688 42.059 -0.233 0.000 1.125 220 L HN 0.609 nan 8.230 nan 0.000 0.452 221 K N 0.870 121.206 120.400 -0.105 0.000 2.089 221 K HA -0.202 4.118 4.320 0.000 0.000 0.210 221 K C 1.088 177.671 176.600 -0.028 0.000 1.048 221 K CA 1.775 58.035 56.287 -0.045 0.000 0.926 221 K CB -0.079 32.385 32.500 -0.062 0.000 0.714 221 K HN 0.625 nan 8.250 nan 0.000 0.448 222 D N 0.203 120.572 120.400 -0.051 0.000 2.309 222 D HA -0.117 4.523 4.640 0.000 0.000 0.212 222 D C 1.335 177.634 176.300 -0.000 0.000 0.968 222 D CA 1.053 55.036 54.000 -0.028 0.000 0.882 222 D CB 0.040 40.816 40.800 -0.041 0.000 0.918 222 D HN 0.067 nan 8.370 nan 0.000 0.503 223 R N -0.275 120.235 120.500 0.016 0.000 2.437 223 R HA 0.372 4.712 4.340 0.000 0.000 0.257 223 R C 1.724 178.065 176.300 0.068 0.000 0.927 223 R CA 0.276 56.405 56.100 0.049 0.000 1.078 223 R CB -0.032 30.315 30.300 0.078 0.000 1.161 223 R HN 0.014 nan 8.270 nan 0.000 0.529 224 A N 1.877 124.733 122.820 0.059 0.000 1.917 224 A HA -0.079 4.241 4.320 0.000 0.000 0.219 224 A C -0.555 177.072 177.584 0.071 0.000 1.182 224 A CA 1.344 53.426 52.037 0.074 0.000 0.633 224 A CB -1.211 17.824 19.000 0.058 0.000 0.819 224 A HN 0.131 nan 8.150 nan 0.000 0.448 225 P HA -0.181 nan 4.420 nan 0.000 0.217 225 P C 1.405 178.735 177.300 0.051 0.000 1.151 225 P CA 1.026 64.156 63.100 0.049 0.000 0.849 225 P CB -0.180 31.542 31.700 0.036 0.000 0.787 226 L N -1.603 119.651 121.223 0.052 0.000 2.046 226 L HA -0.157 4.183 4.340 0.000 0.000 0.208 226 L C 2.278 179.173 176.870 0.043 0.000 1.077 226 L CA 1.397 56.265 54.840 0.046 0.000 0.747 226 L CB -1.090 41.002 42.059 0.055 0.000 0.896 226 L HN -0.092 nan 8.230 nan 0.000 0.432 227 V N -0.617 119.334 119.914 0.062 0.000 2.407 227 V HA -0.170 3.950 4.120 0.000 0.000 0.245 227 V C 2.563 178.672 176.094 0.025 0.000 1.041 227 V CA 1.329 63.655 62.300 0.042 0.000 1.040 227 V CB -0.656 31.214 31.823 0.079 0.000 0.671 227 V HN 0.371 nan 8.190 nan 0.000 0.455 228 R N 0.248 120.806 120.500 0.097 0.000 2.096 228 R HA -0.250 4.090 4.340 0.000 0.000 0.240 228 R C 2.410 178.754 176.300 0.073 0.000 1.139 228 R CA 2.098 58.282 56.100 0.141 0.000 0.952 228 R CB -0.429 29.949 30.300 0.130 0.000 0.854 228 R HN 0.664 nan 8.270 nan 0.000 0.436 229 E N 0.554 120.782 120.200 0.048 0.000 2.051 229 E HA -0.195 4.155 4.350 0.000 0.000 0.192 229 E C 1.955 178.562 176.600 0.011 0.000 0.991 229 E CA 1.286 57.706 56.400 0.033 0.000 0.799 229 E CB -0.042 29.676 29.700 0.029 0.000 0.748 229 E HN 0.371 nan 8.360 nan 0.000 0.449 230 A N 0.739 123.551 122.820 -0.013 0.000 1.930 230 A HA -0.144 4.176 4.320 0.000 0.000 0.217 230 A C 2.155 179.709 177.584 -0.051 0.000 1.175 230 A CA 1.372 53.390 52.037 -0.031 0.000 0.627 230 A CB -0.316 18.655 19.000 -0.048 0.000 0.815 230 A HN 0.272 nan 8.150 nan 0.000 0.443 231 M N -0.376 119.134 119.600 -0.151 0.000 2.132 231 M HA -0.045 4.435 4.480 0.000 0.000 0.263 231 M C 2.533 178.840 176.300 0.011 0.000 1.065 231 M CA 1.533 56.671 55.300 -0.270 0.000 1.122 231 M CB -1.566 30.416 32.600 -1.030 0.000 1.365 231 M HN 0.469 nan 8.290 nan 0.000 0.411 232 A N 0.340 123.182 122.820 0.038 0.000 1.877 232 A HA -0.031 4.289 4.320 0.000 0.000 0.216 232 A C 2.421 180.053 177.584 0.080 0.000 1.186 232 A CA 2.025 54.124 52.037 0.104 0.000 0.620 232 A CB -1.530 17.528 19.000 0.097 0.000 0.822 232 A HN 0.512 nan 8.150 nan 0.000 0.443 233 G N -0.597 108.235 108.800 0.053 0.000 2.450 233 G HA2 0.003 3.963 3.960 0.000 0.000 0.220 233 G HA3 0.003 3.963 3.960 0.000 0.000 0.220 233 G C 1.470 176.402 174.900 0.054 0.000 1.130 233 G CA 1.266 46.391 45.100 0.042 0.000 0.760 233 G HN 0.919 nan 8.290 nan 0.000 0.557 234 A N -0.463 122.416 122.820 0.098 0.000 2.238 234 A HA 0.478 4.798 4.320 0.000 0.000 0.208 234 A C 1.909 179.532 177.584 0.065 0.000 1.177 234 A CA 1.231 53.346 52.037 0.130 0.000 0.804 234 A CB -0.410 18.754 19.000 0.274 0.000 0.823 234 A HN 1.622 nan 8.150 nan 0.000 0.482 235 G N -2.055 106.780 108.800 0.058 0.000 2.131 235 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 235 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 235 G C -0.102 174.745 174.900 -0.087 0.000 0.990 235 G CA 0.017 45.095 45.100 -0.035 0.000 0.671 235 G HN 0.287 nan 8.290 nan 0.000 0.521 236 F N 0.649 120.607 119.950 0.014 0.000 2.378 236 F HA 0.711 5.238 4.527 0.000 0.000 0.325 236 F C 1.170 177.059 175.800 0.149 0.000 1.097 236 F CA -0.535 57.505 58.000 0.066 0.000 1.079 236 F CB 1.055 40.047 39.000 -0.014 0.000 1.240 236 F HN 0.280 nan 8.300 nan 0.000 0.519 237 R N 2.338 123.072 120.500 0.391 0.000 2.514 237 R HA 0.569 4.909 4.340 0.000 0.000 0.301 237 R C -3.143 173.345 176.300 0.312 0.000 0.962 237 R CA -2.084 54.185 56.100 0.282 0.000 0.882 237 R CB 1.212 31.605 30.300 0.154 0.000 1.143 237 R HN 0.226 nan 8.270 nan 0.000 0.452 238 P HA 0.077 nan 4.420 nan 0.000 0.275 238 P C -0.286 176.957 177.300 -0.095 0.000 1.227 238 P CA -0.359 62.664 63.100 -0.127 0.000 0.781 238 P CB 1.308 32.947 31.700 -0.101 0.000 0.906 239 L N 0.768 121.884 121.223 -0.179 0.000 2.653 239 L HA 0.374 4.714 4.340 0.000 0.000 0.230 239 L C 1.127 177.981 176.870 -0.028 0.000 1.055 239 L CA 0.415 55.233 54.840 -0.038 0.000 0.880 239 L CB 0.390 42.490 42.059 0.067 0.000 1.195 239 L HN 0.452 nan 8.230 nan 0.000 0.492 240 E N 0.349 120.484 120.200 -0.107 0.000 2.388 240 E HA 0.309 4.660 4.350 0.000 0.000 0.280 240 E C -1.597 174.938 176.600 -0.108 0.000 1.019 240 E CA -0.410 55.961 56.400 -0.049 0.000 0.806 240 E CB 2.127 31.875 29.700 0.080 0.000 1.246 240 E HN 0.034 nan 8.360 nan 0.000 0.443 241 E N 0.556 120.722 120.200 -0.057 0.000 2.340 241 E HA 0.766 5.116 4.350 0.000 0.000 0.273 241 E C -1.468 175.128 176.600 -0.007 0.000 0.891 241 E CA -1.063 55.308 56.400 -0.048 0.000 0.757 241 E CB 2.235 31.910 29.700 -0.041 0.000 1.231 241 E HN 0.510 nan 8.360 nan 0.000 0.439 242 A N 1.004 123.831 122.820 0.011 0.000 2.594 242 A HA 0.898 5.218 4.320 0.000 0.000 0.295 242 A C -1.702 175.914 177.584 0.053 0.000 1.071 242 A CA -0.293 51.763 52.037 0.032 0.000 0.685 242 A CB 1.910 20.933 19.000 0.038 0.000 1.285 242 A HN 0.633 nan 8.150 nan 0.000 0.405 243 A N 0.306 123.163 122.820 0.062 0.000 2.587 243 A HA 0.875 5.195 4.320 0.000 0.000 0.293 243 A C -1.010 176.632 177.584 0.096 0.000 1.087 243 A CA -0.288 51.803 52.037 0.091 0.000 0.692 243 A CB 1.601 20.641 19.000 0.067 0.000 1.291 243 A HN 0.954 nan 8.150 nan 0.000 0.407 244 E N 0.406 120.690 120.200 0.141 0.000 2.287 244 E HA 0.485 4.835 4.350 0.000 0.000 0.274 244 E C 0.465 177.166 176.600 0.169 0.000 0.896 244 E CA 0.291 56.769 56.400 0.130 0.000 0.788 244 E CB 1.463 31.238 29.700 0.125 0.000 1.244 244 E HN 2.181 nan 8.360 nan 0.000 0.408 245 G N 4.038 112.898 108.800 0.099 0.000 2.574 245 G HA2 -0.317 3.643 3.960 0.000 0.000 0.286 245 G HA3 -0.317 3.643 3.960 0.000 0.000 0.286 245 G C 0.487 175.379 174.900 -0.013 0.000 1.212 245 G CA 0.332 45.473 45.100 0.069 0.000 0.979 245 G HN 0.613 nan 8.290 nan 0.000 0.557 246 E N 0.547 120.640 120.200 -0.178 0.000 2.465 246 E HA 0.152 4.502 4.350 0.000 0.000 0.191 246 E C 0.097 176.400 176.600 -0.496 0.000 1.053 246 E CA 0.148 56.314 56.400 -0.391 0.000 0.869 246 E CB 0.136 29.491 29.700 -0.575 0.000 0.977 246 E HN 0.403 nan 8.360 nan 0.000 0.483 247 W N 0.267 121.608 121.300 0.067 0.000 2.496 247 W HA 0.418 5.078 4.660 -0.000 0.000 0.327 247 W C -0.000 176.558 176.519 0.066 0.000 1.086 247 W CA -0.714 56.684 57.345 0.089 0.000 1.222 247 W CB 1.165 30.708 29.460 0.137 0.000 1.304 247 W HN -0.382 nan 8.180 nan 0.000 0.547 248 V N 4.020 124.124 119.914 0.317 0.000 2.823 248 V HA 0.528 4.649 4.120 0.000 0.000 0.312 248 V C -0.930 175.260 176.094 0.159 0.000 1.072 248 V CA -1.292 61.117 62.300 0.181 0.000 0.937 248 V CB 1.982 33.878 31.823 0.121 0.000 1.013 248 V HN 0.468 nan 8.190 nan 0.000 0.430 249 L N 4.814 126.088 121.223 0.086 0.000 2.362 249 L HA 0.723 5.063 4.340 0.000 0.000 0.275 249 L C -1.532 175.322 176.870 -0.026 0.000 0.998 249 L CA -0.337 54.522 54.840 0.032 0.000 0.820 249 L CB 1.507 43.577 42.059 0.018 0.000 1.270 249 L HN 0.563 nan 8.230 nan 0.000 0.415 250 L N 5.255 126.438 121.223 -0.067 0.000 2.362 250 L HA 0.814 5.154 4.340 0.000 0.000 0.275 250 L C -0.374 176.330 176.870 -0.277 0.000 0.998 250 L CA -0.592 54.150 54.840 -0.163 0.000 0.820 250 L CB 1.905 43.948 42.059 -0.026 0.000 1.270 250 L HN 0.721 nan 8.230 nan 0.000 0.415 251 A N 3.157 125.697 122.820 -0.466 0.000 2.318 251 A HA 0.830 5.150 4.320 0.000 0.000 0.324 251 A C -1.569 175.645 177.584 -0.618 0.000 1.170 251 A CA -0.299 51.459 52.037 -0.465 0.000 0.810 251 A CB 0.719 19.410 19.000 -0.516 0.000 1.198 251 A HN 0.578 nan 8.150 nan 0.000 0.484 252 Y N 0.342 120.544 120.300 -0.163 0.000 2.570 252 Y HA 0.656 5.207 4.550 0.000 0.000 0.345 252 Y C 0.789 176.765 175.900 0.127 0.000 1.014 252 Y CA -0.477 57.623 58.100 -0.000 0.000 1.063 252 Y CB 2.546 40.971 38.460 -0.058 0.000 1.272 252 Y HN 0.843 nan 8.280 nan 0.000 0.477 253 G N 0.981 110.011 108.800 0.385 0.000 2.448 253 G HA2 0.632 4.592 3.960 0.000 0.000 0.324 253 G HA3 0.632 4.592 3.960 0.000 0.000 0.324 253 G C -1.311 173.761 174.900 0.286 0.000 1.203 253 G CA -0.835 44.435 45.100 0.283 0.000 0.954 253 G HN 0.622 nan 8.290 nan 0.000 0.480 254 R N 0.000 120.570 120.500 0.117 0.000 2.786 254 R HA 0.000 4.340 4.340 0.000 0.000 0.208 254 R CA 0.000 55.988 56.100 -0.187 0.000 0.921 254 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535