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 2zbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAXX 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 0.000 176.396 176.300 0.160 0.000 1.140 1 M CA 0.000 55.476 55.300 0.294 0.000 0.988 1 M CB 0.000 32.794 32.600 0.324 0.000 1.302 2 W N 2.807 124.293 121.300 0.310 0.000 2.627 2 W HA 0.739 5.398 4.660 -0.002 0.000 0.339 2 W C -0.850 175.877 176.519 0.346 0.000 1.058 2 W CA -0.543 56.998 57.345 0.326 0.000 1.223 2 W CB 1.722 31.397 29.460 0.359 0.000 1.389 2 W HN 0.420 nan 8.180 nan 0.000 0.541 3 V N 4.161 124.266 119.914 0.317 0.000 2.513 3 V HA 0.422 4.540 4.120 -0.002 0.000 0.299 3 V C -1.703 174.318 176.094 -0.122 0.000 1.035 3 V CA -0.921 61.303 62.300 -0.127 0.000 0.889 3 V CB 1.284 32.777 31.823 -0.549 0.000 0.988 3 V HN 0.395 nan 8.190 nan 0.000 0.440 4 Y N 7.232 127.227 120.300 -0.508 0.000 2.587 4 Y HA 0.563 5.112 4.550 -0.002 0.000 0.328 4 Y C 0.470 176.044 175.900 -0.543 0.000 0.980 4 Y CA -1.067 56.527 58.100 -0.843 0.000 1.272 4 Y CB 0.549 38.337 38.460 -1.121 0.000 1.094 4 Y HN 0.617 nan 8.280 nan 0.000 0.503 5 R N 5.844 125.960 120.500 -0.639 0.000 2.347 5 R HA 0.502 4.841 4.340 -0.002 0.000 0.304 5 R C -1.054 174.961 176.300 -0.475 0.000 1.072 5 R CA -0.196 55.597 56.100 -0.512 0.000 0.980 5 R CB 0.769 30.762 30.300 -0.513 0.000 0.986 5 R HN 0.609 nan 8.270 nan 0.000 0.448 6 L N 2.141 123.211 121.223 -0.255 0.000 2.341 6 L HA 0.480 4.819 4.340 -0.002 0.000 0.267 6 L C -0.396 176.417 176.870 -0.095 0.000 1.009 6 L CA -1.224 53.457 54.840 -0.266 0.000 0.819 6 L CB 2.064 43.946 42.059 -0.296 0.000 1.323 6 L HN 0.342 nan 8.230 nan 0.000 0.425 7 K N 0.852 121.196 120.400 -0.094 0.000 2.156 7 K HA 0.795 5.114 4.320 -0.002 0.000 0.271 7 K C -0.287 176.283 176.600 -0.051 0.000 0.995 7 K CA 0.360 56.618 56.287 -0.049 0.000 0.890 7 K CB 1.470 33.945 32.500 -0.042 0.000 1.073 7 K HN 0.746 nan 8.250 nan 0.000 0.454 8 G N 0.994 109.769 108.800 -0.041 0.000 2.354 8 G HA2 0.023 3.981 3.960 -0.002 0.000 0.582 8 G HA3 0.023 3.981 3.960 -0.002 0.000 0.582 8 G C -0.727 174.144 174.900 -0.048 0.000 1.316 8 G CA -0.434 44.640 45.100 -0.043 0.000 0.995 8 G HN 0.810 nan 8.290 nan 0.000 0.573 9 T N -1.263 113.264 114.554 -0.045 0.000 2.923 9 T HA 0.686 5.035 4.350 -0.002 0.000 0.281 9 T C 1.808 176.477 174.700 -0.052 0.000 0.995 9 T CA -0.146 61.925 62.100 -0.048 0.000 0.985 9 T CB 1.471 70.316 68.868 -0.039 0.000 1.114 9 T HN 0.630 nan 8.240 nan 0.000 0.548 10 L N -0.052 121.139 121.223 -0.053 0.000 2.005 10 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 10 L C 3.096 179.938 176.870 -0.046 0.000 1.072 10 L CA 1.527 56.334 54.840 -0.056 0.000 0.744 10 L CB -0.587 41.439 42.059 -0.055 0.000 0.895 10 L HN 0.876 nan 8.230 nan 0.000 0.433 11 E N 0.144 120.321 120.200 -0.037 0.000 2.114 11 E HA -0.305 4.044 4.350 -0.002 0.000 0.199 11 E C 2.117 178.701 176.600 -0.027 0.000 1.008 11 E CA 1.447 57.830 56.400 -0.028 0.000 0.810 11 E CB 0.004 29.690 29.700 -0.024 0.000 0.739 11 E HN 0.497 nan 8.360 nan 0.000 0.456 12 A N 0.599 123.400 122.820 -0.031 0.000 1.855 12 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 12 A C 2.100 179.664 177.584 -0.033 0.000 1.191 12 A CA 1.000 53.020 52.037 -0.028 0.000 0.613 12 A CB -0.483 18.499 19.000 -0.029 0.000 0.829 12 A HN 0.284 nan 8.150 nan 0.000 0.442 13 L N -0.044 121.150 121.223 -0.050 0.000 2.552 13 L HA -0.078 4.261 4.340 -0.002 0.000 0.227 13 L C 1.969 178.797 176.870 -0.071 0.000 1.146 13 L CA 0.576 55.375 54.840 -0.069 0.000 0.858 13 L CB -0.500 41.496 42.059 -0.104 0.000 0.969 13 L HN 0.455 nan 8.230 nan 0.000 0.451 14 D N 1.186 121.556 120.400 -0.050 0.000 2.244 14 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 14 D C -0.500 175.784 176.300 -0.027 0.000 1.006 14 D CA 1.673 55.651 54.000 -0.036 0.000 0.888 14 D CB -0.494 40.295 40.800 -0.018 0.000 0.912 14 D HN 0.227 nan 8.370 nan 0.000 0.452 15 P HA -0.071 nan 4.420 nan 0.000 0.212 15 P C 1.877 179.179 177.300 0.002 0.000 1.180 15 P CA 1.142 64.245 63.100 0.005 0.000 0.906 15 P CB -0.362 31.348 31.700 0.017 0.000 0.782 16 I N -3.741 116.811 120.570 -0.029 0.000 3.334 16 I HA -0.053 4.116 4.170 -0.002 0.000 0.282 16 I C 1.536 177.493 176.117 -0.267 0.000 1.313 16 I CA 0.763 62.012 61.300 -0.085 0.000 1.396 16 I CB -0.713 37.176 38.000 -0.185 0.000 1.054 16 I HN -0.118 nan 8.210 nan 0.000 0.495 17 L N 1.278 122.386 121.223 -0.192 0.000 1.976 17 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 17 L C 0.091 176.827 176.870 -0.222 0.000 1.071 17 L CA 1.707 56.386 54.840 -0.269 0.000 0.746 17 L CB -2.077 39.871 42.059 -0.185 0.000 0.890 17 L HN 0.225 nan 8.230 nan 0.000 0.432 18 P HA -0.226 nan 4.420 nan 0.000 0.219 18 P C 1.362 178.732 177.300 0.116 0.000 1.153 18 P CA 2.018 65.189 63.100 0.119 0.000 0.865 18 P CB -0.246 31.522 31.700 0.113 0.000 0.788 19 G N -1.509 107.347 108.800 0.095 0.000 2.534 19 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.217 19 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.217 19 G C 1.363 176.389 174.900 0.210 0.000 1.128 19 G CA 0.255 45.489 45.100 0.223 0.000 0.784 19 G HN 0.253 nan 8.290 nan 0.000 0.542 20 L N -1.015 120.197 121.223 -0.019 0.000 2.131 20 L HA 0.201 4.540 4.340 -0.002 0.000 0.206 20 L C 2.510 179.400 176.870 0.033 0.000 1.087 20 L CA 0.474 55.326 54.840 0.020 0.000 0.767 20 L CB -0.291 41.616 42.059 -0.253 0.000 0.917 20 L HN 0.176 nan 8.230 nan 0.000 0.441 21 F N 0.450 120.442 119.950 0.070 0.000 2.186 21 F HA -0.195 4.333 4.527 0.001 0.000 0.299 21 F C 2.151 177.996 175.800 0.075 0.000 1.090 21 F CA 0.615 58.632 58.000 0.028 0.000 1.307 21 F CB -0.183 38.824 39.000 0.011 0.000 1.019 21 F HN 0.124 nan 8.300 nan 0.000 0.489 22 D N 0.182 120.753 120.400 0.285 0.000 2.078 22 D HA -0.151 4.488 4.640 -0.002 0.000 0.193 22 D C 2.404 178.841 176.300 0.229 0.000 0.990 22 D CA 1.517 55.646 54.000 0.214 0.000 0.827 22 D CB -1.050 39.860 40.800 0.183 0.000 0.975 22 D HN 0.223 nan 8.370 nan 0.000 0.451 23 G N -0.766 108.206 108.800 0.287 0.000 2.601 23 G HA2 0.062 4.021 3.960 -0.002 0.000 0.214 23 G HA3 0.062 4.021 3.960 -0.002 0.000 0.214 23 G C 1.056 176.235 174.900 0.465 0.000 1.132 23 G CA 0.890 46.205 45.100 0.359 0.000 0.761 23 G HN 0.588 nan 8.290 nan 0.000 0.550 24 G N -1.599 107.395 108.800 0.323 0.000 2.204 24 G HA2 0.183 4.142 3.960 -0.002 0.000 0.244 24 G HA3 0.183 4.142 3.960 -0.002 0.000 0.244 24 G C 0.284 175.195 174.900 0.017 0.000 1.062 24 G CA 0.107 45.345 45.100 0.231 0.000 0.798 24 G HN 1.388 nan 8.290 nan 0.000 0.496 25 A N -0.236 122.445 122.820 -0.231 0.000 2.363 25 A HA 0.760 5.079 4.320 -0.002 0.000 0.270 25 A C 1.301 178.863 177.584 -0.037 0.000 1.121 25 A CA -0.107 51.493 52.037 -0.728 0.000 0.800 25 A CB 0.435 18.993 19.000 -0.737 0.000 1.052 25 A HN 0.305 nan 8.150 nan 0.000 0.493 26 R N 1.516 122.005 120.500 -0.019 0.000 2.335 26 R HA 0.192 4.531 4.340 -0.002 0.000 0.210 26 R C 0.598 176.991 176.300 0.155 0.000 0.892 26 R CA 0.850 57.009 56.100 0.098 0.000 1.048 26 R CB 0.804 31.158 30.300 0.090 0.000 1.067 26 R HN 0.813 nan 8.270 nan 0.000 0.524 27 G N 0.211 109.154 108.800 0.239 0.000 2.706 27 G HA2 0.634 4.593 3.960 -0.002 0.000 0.297 27 G HA3 0.634 4.593 3.960 -0.002 0.000 0.297 27 G C -1.558 173.631 174.900 0.482 0.000 1.403 27 G CA -0.418 44.862 45.100 0.300 0.000 0.954 27 G HN -0.033 nan 8.290 nan 0.000 0.500 28 L N 0.368 121.793 121.223 0.336 0.000 2.464 28 L HA 0.562 4.901 4.340 -0.002 0.000 0.266 28 L C -1.722 175.211 176.870 0.105 0.000 0.965 28 L CA -0.573 54.431 54.840 0.272 0.000 0.833 28 L CB 2.783 44.894 42.059 0.087 0.000 1.296 28 L HN 0.641 nan 8.230 nan 0.000 0.405 29 W N 2.501 123.962 121.300 0.267 0.000 2.830 29 W HA 0.337 4.996 4.660 -0.001 0.000 0.335 29 W C -0.148 176.337 176.519 -0.056 0.000 1.043 29 W CA -0.341 57.072 57.345 0.113 0.000 1.239 29 W CB 1.983 31.544 29.460 0.168 0.000 1.378 29 W HN 0.351 nan 8.180 nan 0.000 0.456 30 E N 4.108 124.365 120.200 0.094 0.000 2.180 30 E HA 0.243 4.592 4.350 -0.002 0.000 0.283 30 E C -0.247 176.305 176.600 -0.080 0.000 1.061 30 E CA -0.356 56.025 56.400 -0.030 0.000 0.861 30 E CB 0.684 30.356 29.700 -0.046 0.000 1.056 30 E HN 0.451 nan 8.360 nan 0.000 0.407 31 R N 4.810 125.110 120.500 -0.333 0.000 2.487 31 R HA 0.102 4.441 4.340 -0.002 0.000 0.288 31 R C -1.032 175.044 176.300 -0.373 0.000 1.394 31 R CA -0.243 55.578 56.100 -0.465 0.000 1.155 31 R CB 0.341 30.043 30.300 -0.997 0.000 1.156 31 R HN 0.700 nan 8.270 nan 0.000 0.553 32 E N 2.588 122.665 120.200 -0.205 0.000 2.560 32 E HA -0.236 4.112 4.350 -0.002 0.000 0.158 32 E C 0.485 177.022 176.600 -0.105 0.000 1.709 32 E CA 0.730 57.050 56.400 -0.134 0.000 0.653 32 E CB -1.052 28.572 29.700 -0.128 0.000 1.090 32 E HN 1.153 nan 8.360 nan 0.000 0.355 33 G N 1.122 109.872 108.800 -0.084 0.000 2.189 33 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.267 33 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.267 33 G C 0.057 174.923 174.900 -0.057 0.000 0.975 33 G CA 1.037 46.102 45.100 -0.059 0.000 0.644 33 G HN 0.485 nan 8.290 nan 0.000 0.537 34 E N -0.892 119.253 120.200 -0.092 0.000 2.288 34 E HA 0.593 4.942 4.350 -0.002 0.000 0.268 34 E C -0.732 175.803 176.600 -0.109 0.000 0.885 34 E CA -0.947 55.425 56.400 -0.048 0.000 0.767 34 E CB 2.868 32.620 29.700 0.088 0.000 1.220 34 E HN 0.080 nan 8.360 nan 0.000 0.427 35 V N 2.301 122.216 119.914 0.001 0.000 2.435 35 V HA 0.314 4.433 4.120 -0.002 0.000 0.290 35 V C -1.060 175.181 176.094 0.246 0.000 1.030 35 V CA -0.716 61.596 62.300 0.020 0.000 0.881 35 V CB 0.753 32.555 31.823 -0.034 0.000 0.983 35 V HN 0.584 nan 8.190 nan 0.000 0.445 36 W N 3.081 124.342 121.300 -0.065 0.000 2.417 36 W HA 0.769 5.427 4.660 -0.002 0.000 0.315 36 W C 0.111 176.495 176.519 -0.225 0.000 1.045 36 W CA -1.341 55.885 57.345 -0.199 0.000 1.221 36 W CB 1.551 30.896 29.460 -0.191 0.000 1.309 36 W HN 0.615 nan 8.180 nan 0.000 0.453 37 A N 4.273 127.036 122.820 -0.095 0.000 2.304 37 A HA 0.843 5.162 4.320 -0.002 0.000 0.323 37 A C -1.485 176.026 177.584 -0.123 0.000 1.195 37 A CA -0.471 51.565 52.037 -0.002 0.000 0.826 37 A CB 0.337 19.469 19.000 0.220 0.000 1.184 37 A HN 0.395 nan 8.150 nan 0.000 0.496 38 F N 1.449 121.482 119.950 0.139 0.000 2.436 38 F HA 0.685 5.211 4.527 -0.002 0.000 0.340 38 F C -0.403 175.434 175.800 0.062 0.000 1.113 38 F CA -0.164 57.970 58.000 0.223 0.000 1.022 38 F CB 1.567 40.678 39.000 0.185 0.000 1.128 38 F HN 0.473 nan 8.300 nan 0.000 0.466 39 F N 2.565 122.806 119.950 0.484 0.000 2.588 39 F HA 0.411 4.937 4.527 -0.001 0.000 0.314 39 F C -1.828 174.205 175.800 0.389 0.000 1.069 39 F CA -1.977 56.267 58.000 0.406 0.000 0.931 39 F CB 1.756 41.015 39.000 0.431 0.000 1.260 39 F HN 0.214 nan 8.300 nan 0.000 0.465 40 P HA 0.011 nan 4.420 nan 0.000 0.217 40 P C -0.548 176.986 177.300 0.390 0.000 1.150 40 P CA 1.183 64.499 63.100 0.360 0.000 0.832 40 P CB 0.392 32.233 31.700 0.235 0.000 0.787 41 A N -2.637 120.299 122.820 0.194 0.000 2.612 41 A HA 0.597 4.916 4.320 -0.002 0.000 0.293 41 A C -2.994 174.180 177.584 -0.684 0.000 1.075 41 A CA -1.612 50.250 52.037 -0.292 0.000 0.680 41 A CB 0.175 19.011 19.000 -0.273 0.000 1.279 41 A HN -0.255 nan 8.150 nan 0.000 0.411 42 P HA 0.317 nan 4.420 nan 0.000 0.265 42 P C -0.182 176.351 177.300 -1.279 0.000 1.193 42 P CA 0.238 62.084 63.100 -2.089 0.000 0.765 42 P CB 0.578 31.016 31.700 -2.104 0.000 0.823 43 V N -0.618 118.587 119.914 -1.181 0.000 3.156 43 V HA 0.602 4.721 4.120 -0.002 0.000 0.311 43 V C -0.624 175.246 176.094 -0.374 0.000 1.208 43 V CA -1.073 60.893 62.300 -0.557 0.000 1.063 43 V CB 1.916 33.547 31.823 -0.320 0.000 1.098 43 V HN 0.211 nan 8.190 nan 0.000 0.452 44 D N 0.627 120.900 120.400 -0.212 0.000 2.313 44 D HA 0.615 5.254 4.640 -0.002 0.000 0.239 44 D C -0.867 175.385 176.300 -0.080 0.000 1.142 44 D CA 0.180 54.103 54.000 -0.130 0.000 0.847 44 D CB 0.468 41.203 40.800 -0.109 0.000 1.082 44 D HN 0.667 nan 8.370 nan 0.000 0.480 45 L N 5.241 126.432 121.223 -0.053 0.000 2.438 45 L HA 0.386 4.725 4.340 -0.002 0.000 0.270 45 L C -1.827 174.982 176.870 -0.102 0.000 0.972 45 L CA -1.775 53.036 54.840 -0.048 0.000 0.831 45 L CB 2.400 44.511 42.059 0.087 0.000 1.273 45 L HN 0.312 nan 8.230 nan 0.000 0.405 46 P HA 0.033 nan 4.420 nan 0.000 0.256 46 P C 0.094 177.196 177.300 -0.330 0.000 1.335 46 P CA 0.468 63.362 63.100 -0.342 0.000 0.808 46 P CB -0.072 31.390 31.700 -0.396 0.000 1.305 47 Y N 0.171 120.538 120.300 0.113 0.000 2.457 47 Y HA 0.058 4.607 4.550 -0.002 0.000 0.263 47 Y C 0.965 176.903 175.900 0.064 0.000 1.164 47 Y CA -0.640 57.518 58.100 0.097 0.000 1.274 47 Y CB -0.925 37.625 38.460 0.150 0.000 1.097 47 Y HN 0.133 nan 8.280 nan 0.000 0.523 48 E N -0.285 120.033 120.200 0.196 0.000 2.199 48 E HA -0.193 4.156 4.350 -0.002 0.000 0.208 48 E C 0.230 176.853 176.600 0.038 0.000 1.310 48 E CA 0.380 56.852 56.400 0.120 0.000 0.709 48 E CB -1.670 28.064 29.700 0.057 0.000 1.127 48 E HN 0.427 nan 8.360 nan 0.000 0.354 49 G N -0.142 108.651 108.800 -0.011 0.000 2.552 49 G HA2 0.560 4.519 3.960 -0.002 0.000 0.324 49 G HA3 0.560 4.519 3.960 -0.002 0.000 0.324 49 G C -0.508 174.210 174.900 -0.304 0.000 1.217 49 G CA -0.239 44.554 45.100 -0.513 0.000 0.989 49 G HN 0.461 nan 8.290 nan 0.000 0.490 50 V N -0.248 119.436 119.914 -0.383 0.000 2.539 50 V HA 0.665 4.784 4.120 -0.002 0.000 0.292 50 V C -1.032 174.980 176.094 -0.137 0.000 1.045 50 V CA -1.060 61.163 62.300 -0.129 0.000 0.945 50 V CB 1.129 32.898 31.823 -0.092 0.000 0.993 50 V HN 0.654 nan 8.190 nan 0.000 0.464 51 W N 4.044 125.465 121.300 0.202 0.000 2.448 51 W HA 0.715 5.374 4.660 -0.002 0.000 0.339 51 W C 0.078 176.730 176.519 0.220 0.000 1.124 51 W CA -0.088 57.400 57.345 0.239 0.000 1.262 51 W CB 1.102 30.650 29.460 0.148 0.000 1.251 51 W HN 0.681 nan 8.180 nan 0.000 0.597 52 E N 1.452 122.013 120.200 0.601 0.000 2.478 52 E HA 0.043 4.392 4.350 -0.002 0.000 0.293 52 E C -1.596 174.950 176.600 -0.090 0.000 1.011 52 E CA -0.706 55.834 56.400 0.233 0.000 0.834 52 E CB 1.226 30.908 29.700 -0.029 0.000 1.226 52 E HN 0.495 nan 8.360 nan 0.000 0.419 53 E N 2.672 122.372 120.200 -0.833 0.000 2.338 53 E HA 0.268 4.617 4.350 -0.002 0.000 0.272 53 E C -0.757 175.530 176.600 -0.522 0.000 1.029 53 E CA -0.594 55.052 56.400 -1.258 0.000 0.872 53 E CB 1.147 29.777 29.700 -1.783 0.000 1.015 53 E HN 0.287 nan 8.360 nan 0.000 0.417 54 V N 3.870 123.586 119.914 -0.330 0.000 2.555 54 V HA 0.386 4.505 4.120 -0.002 0.000 0.286 54 V C 0.814 176.884 176.094 -0.041 0.000 1.044 54 V CA 0.483 62.703 62.300 -0.134 0.000 1.026 54 V CB 1.005 32.822 31.823 -0.010 0.000 0.981 54 V HN 0.783 nan 8.190 nan 0.000 0.480 55 G N 2.313 111.119 108.800 0.010 0.000 2.788 55 G HA2 0.401 4.360 3.960 -0.002 0.000 0.293 55 G HA3 0.401 4.360 3.960 -0.002 0.000 0.293 55 G C 0.173 175.241 174.900 0.281 0.000 1.305 55 G CA -0.370 44.793 45.100 0.105 0.000 1.005 55 G HN 0.556 nan 8.290 nan 0.000 0.496 56 D N -0.354 120.196 120.400 0.249 0.000 2.104 56 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 56 D C 1.909 178.363 176.300 0.257 0.000 0.994 56 D CA 1.416 55.588 54.000 0.287 0.000 0.830 56 D CB -0.043 40.828 40.800 0.118 0.000 0.959 56 D HN 0.687 nan 8.370 nan 0.000 0.452 57 E N 0.966 121.249 120.200 0.138 0.000 2.055 57 E HA -0.250 4.099 4.350 -0.002 0.000 0.209 57 E C 1.444 178.111 176.600 0.111 0.000 1.036 57 E CA 1.682 58.138 56.400 0.092 0.000 0.849 57 E CB 0.025 29.750 29.700 0.042 0.000 0.767 57 E HN 0.195 nan 8.360 nan 0.000 0.461 58 D N -0.574 119.873 120.400 0.077 0.000 2.158 58 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 58 D C 1.646 177.959 176.300 0.021 0.000 0.995 58 D CA 1.226 55.237 54.000 0.018 0.000 0.846 58 D CB -0.453 40.299 40.800 -0.080 0.000 0.941 58 D HN 0.408 nan 8.370 nan 0.000 0.456 59 W N 1.232 122.579 121.300 0.079 0.000 2.381 59 W HA -0.027 4.632 4.660 -0.003 0.000 0.323 59 W C 2.664 179.281 176.519 0.163 0.000 1.194 59 W CA 0.262 57.671 57.345 0.106 0.000 1.296 59 W CB -0.914 28.618 29.460 0.121 0.000 1.175 59 W HN -0.112 nan 8.180 nan 0.000 0.465 60 L N 0.072 121.546 121.223 0.418 0.000 1.991 60 L HA -0.333 4.006 4.340 -0.002 0.000 0.221 60 L C 2.617 179.620 176.870 0.222 0.000 1.079 60 L CA 1.888 56.895 54.840 0.279 0.000 0.778 60 L CB -1.222 40.909 42.059 0.121 0.000 0.893 60 L HN 0.097 nan 8.230 nan 0.000 0.437 61 E N 0.528 120.807 120.200 0.132 0.000 2.086 61 E HA -0.303 4.046 4.350 -0.002 0.000 0.200 61 E C 2.101 178.725 176.600 0.039 0.000 1.012 61 E CA 1.949 58.379 56.400 0.050 0.000 0.812 61 E CB -0.008 29.709 29.700 0.028 0.000 0.743 61 E HN 0.497 nan 8.360 nan 0.000 0.453 62 A N 1.033 123.887 122.820 0.056 0.000 1.930 62 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 62 A C 2.039 179.657 177.584 0.056 0.000 1.175 62 A CA 1.181 53.194 52.037 -0.039 0.000 0.627 62 A CB -1.162 17.742 19.000 -0.159 0.000 0.815 62 A HN 0.574 nan 8.150 nan 0.000 0.443 63 W N 1.209 122.514 121.300 0.009 0.000 2.338 63 W HA -0.146 4.513 4.660 -0.001 0.000 0.304 63 W C 2.228 178.779 176.519 0.054 0.000 1.212 63 W CA 1.700 59.072 57.345 0.046 0.000 1.264 63 W CB -0.551 28.958 29.460 0.081 0.000 1.142 63 W HN 0.349 nan 8.180 nan 0.000 0.512 64 R N -0.267 120.450 120.500 0.361 0.000 2.139 64 R HA -0.189 4.149 4.340 -0.002 0.000 0.243 64 R C 2.344 178.787 176.300 0.237 0.000 1.145 64 R CA 1.718 57.988 56.100 0.283 0.000 0.976 64 R CB -0.359 29.973 30.300 0.054 0.000 0.866 64 R HN 0.167 nan 8.270 nan 0.000 0.449 65 R N -0.330 120.215 120.500 0.075 0.000 2.119 65 R HA -0.080 4.259 4.340 -0.002 0.000 0.222 65 R C 1.192 177.576 176.300 0.140 0.000 1.088 65 R CA 1.102 57.214 56.100 0.019 0.000 0.984 65 R CB -0.027 30.209 30.300 -0.106 0.000 0.884 65 R HN 0.089 nan 8.270 nan 0.000 0.447 66 D N 0.072 120.555 120.400 0.140 0.000 2.328 66 D HA 0.066 4.704 4.640 -0.002 0.000 0.226 66 D C -0.281 176.169 176.300 0.249 0.000 1.066 66 D CA 0.068 54.147 54.000 0.132 0.000 0.861 66 D CB 0.240 41.041 40.800 0.001 0.000 0.912 66 D HN -0.002 nan 8.370 nan 0.000 0.521 67 L N 1.252 122.709 121.223 0.391 0.000 2.410 67 L HA 0.196 4.535 4.340 -0.002 0.000 0.273 67 L C 0.499 177.680 176.870 0.518 0.000 1.152 67 L CA 0.311 55.422 54.840 0.451 0.000 0.855 67 L CB 0.726 43.048 42.059 0.438 0.000 1.129 67 L HN -0.163 nan 8.230 nan 0.000 0.463 68 K N 4.280 124.931 120.400 0.419 0.000 2.259 68 K HA 0.487 4.806 4.320 -0.002 0.000 0.249 68 K C -2.443 174.310 176.600 0.254 0.000 0.942 68 K CA -1.965 54.452 56.287 0.215 0.000 0.816 68 K CB 1.588 34.170 32.500 0.136 0.000 1.155 68 K HN 0.228 nan 8.250 nan 0.000 0.428 69 P HA -0.085 nan 4.420 nan 0.000 0.266 69 P C -1.361 175.840 177.300 -0.164 0.000 1.193 69 P CA 0.201 63.269 63.100 -0.053 0.000 0.770 69 P CB 0.513 32.090 31.700 -0.205 0.000 0.836 70 A N 3.765 126.415 122.820 -0.283 0.000 2.304 70 A HA 0.488 4.807 4.320 -0.002 0.000 0.314 70 A C -0.512 176.900 177.584 -0.287 0.000 1.187 70 A CA -0.704 51.101 52.037 -0.387 0.000 0.810 70 A CB 0.285 18.864 19.000 -0.702 0.000 1.183 70 A HN 0.462 nan 8.150 nan 0.000 0.487 71 L N 1.939 123.035 121.223 -0.212 0.000 2.331 71 L HA 0.523 4.862 4.340 -0.002 0.000 0.278 71 L C 0.642 177.472 176.870 -0.067 0.000 1.106 71 L CA -0.094 54.661 54.840 -0.142 0.000 0.824 71 L CB 1.507 43.531 42.059 -0.058 0.000 1.142 71 L HN 0.839 nan 8.230 nan 0.000 0.443 72 A N 4.982 127.796 122.820 -0.011 0.000 3.307 72 A HA 0.489 4.808 4.320 -0.002 0.000 0.289 72 A C -2.511 175.149 177.584 0.127 0.000 1.138 72 A CA -1.138 50.936 52.037 0.062 0.000 0.860 72 A CB 0.225 19.267 19.000 0.071 0.000 1.318 72 A HN 0.409 nan 8.150 nan 0.000 0.551 73 P HA -0.035 nan 4.420 nan 0.000 0.260 73 P C -2.083 175.193 177.300 -0.040 0.000 1.147 73 P CA 0.025 63.120 63.100 -0.007 0.000 0.758 73 P CB 0.442 32.142 31.700 -0.000 0.000 0.744 74 P HA 0.123 nan 4.420 nan 0.000 0.257 74 P C -0.504 176.540 177.300 -0.426 0.000 1.325 74 P CA 0.373 63.245 63.100 -0.380 0.000 0.850 74 P CB 0.091 31.490 31.700 -0.502 0.000 1.324 75 F N -0.898 119.024 119.950 -0.048 0.000 2.497 75 F HA 0.516 5.042 4.527 -0.002 0.000 0.331 75 F C 0.508 176.203 175.800 -0.174 0.000 1.060 75 F CA -1.330 56.616 58.000 -0.090 0.000 0.989 75 F CB 1.055 40.005 39.000 -0.083 0.000 1.245 75 F HN -0.471 nan 8.300 nan 0.000 0.486 76 V N 2.089 121.982 119.914 -0.035 0.000 2.525 76 V HA 0.392 4.511 4.120 -0.002 0.000 0.299 76 V C -0.708 175.236 176.094 -0.250 0.000 1.034 76 V CA -0.872 61.219 62.300 -0.348 0.000 0.863 76 V CB 1.716 32.990 31.823 -0.914 0.000 0.999 76 V HN 0.531 nan 8.190 nan 0.000 0.423 77 V N 6.565 126.347 119.914 -0.220 0.000 2.509 77 V HA 0.570 4.689 4.120 -0.002 0.000 0.284 77 V C -0.133 175.898 176.094 -0.106 0.000 1.047 77 V CA -0.265 61.950 62.300 -0.141 0.000 0.952 77 V CB 1.346 33.114 31.823 -0.091 0.000 0.988 77 V HN 0.659 nan 8.190 nan 0.000 0.469 78 L N 3.154 124.317 121.223 -0.100 0.000 2.376 78 L HA 0.849 5.187 4.340 -0.002 0.000 0.258 78 L C 0.064 176.712 176.870 -0.370 0.000 1.013 78 L CA -0.782 54.016 54.840 -0.070 0.000 0.822 78 L CB 2.057 44.100 42.059 -0.027 0.000 1.388 78 L HN 0.685 nan 8.230 nan 0.000 0.413 79 A N 1.173 123.431 122.820 -0.936 0.000 2.327 79 A HA 0.581 4.899 4.320 -0.002 0.000 0.283 79 A C -1.946 175.013 177.584 -1.042 0.000 1.127 79 A CA -1.404 49.781 52.037 -1.420 0.000 0.810 79 A CB 0.303 17.669 19.000 -2.724 0.000 1.066 79 A HN 0.621 nan 8.150 nan 0.000 0.492 80 P HA -0.172 nan 4.420 nan 0.000 0.220 80 P C 0.495 177.760 177.300 -0.058 0.000 1.142 80 P CA 1.901 64.860 63.100 -0.235 0.000 0.801 80 P CB -0.026 31.640 31.700 -0.056 0.000 0.764 81 W N -3.071 118.209 121.300 -0.032 0.000 3.123 81 W HA 0.316 4.974 4.660 -0.002 0.000 0.383 81 W C 0.172 176.790 176.519 0.165 0.000 1.102 81 W CA -0.574 56.798 57.345 0.046 0.000 1.865 81 W CB -1.524 27.956 29.460 0.033 0.000 1.111 81 W HN -0.055 nan 8.180 nan 0.000 0.621 82 H N 0.932 119.916 119.070 -0.144 0.000 2.505 82 H HA 0.374 4.929 4.556 -0.002 0.000 0.351 82 H C -0.029 175.351 175.328 0.086 0.000 1.151 82 H CA -0.046 55.994 56.048 -0.013 0.000 1.339 82 H CB 1.837 31.530 29.762 -0.115 0.000 1.483 82 H HN -0.177 nan 8.280 nan 0.000 0.558 83 T N 3.554 118.256 114.554 0.247 0.000 2.812 83 T HA 0.162 4.511 4.350 -0.002 0.000 0.282 83 T C -1.452 173.413 174.700 0.275 0.000 0.990 83 T CA -0.693 61.532 62.100 0.208 0.000 0.960 83 T CB 0.499 69.455 68.868 0.147 0.000 0.948 83 T HN 0.512 nan 8.240 nan 0.000 0.438 84 W N 5.332 126.649 121.300 0.027 0.000 2.683 84 W HA 0.409 5.068 4.660 -0.002 0.000 0.329 84 W C -0.705 175.821 176.519 0.012 0.000 1.037 84 W CA -0.752 56.600 57.345 0.012 0.000 1.232 84 W CB 1.795 31.266 29.460 0.018 0.000 1.390 84 W HN 0.606 nan 8.180 nan 0.000 0.465 85 E N 4.217 124.103 120.200 -0.524 0.000 2.663 85 E HA 0.282 4.631 4.350 -0.002 0.000 0.240 85 E C 0.447 176.657 176.600 -0.650 0.000 1.227 85 E CA -0.126 56.015 56.400 -0.432 0.000 1.528 85 E CB 0.899 30.422 29.700 -0.295 0.000 1.472 85 E HN 0.527 nan 8.360 nan 0.000 0.433 86 G N -0.611 107.704 108.800 -0.808 0.000 2.816 86 G HA2 0.522 4.481 3.960 -0.002 0.000 0.288 86 G HA3 0.522 4.481 3.960 -0.002 0.000 0.288 86 G C 0.114 175.053 174.900 0.066 0.000 1.334 86 G CA -0.327 44.535 45.100 -0.397 0.000 0.978 86 G HN 0.118 nan 8.290 nan 0.000 0.493 87 A N -0.711 122.183 122.820 0.123 0.000 2.345 87 A HA 0.462 4.781 4.320 -0.002 0.000 0.225 87 A C 0.599 178.270 177.584 0.145 0.000 1.243 87 A CA 0.127 52.229 52.037 0.108 0.000 0.875 87 A CB -0.113 18.914 19.000 0.045 0.000 0.929 87 A HN 0.524 nan 8.150 nan 0.000 0.502 88 E N -0.275 120.091 120.200 0.277 0.000 2.349 88 E HA 0.389 4.738 4.350 -0.002 0.000 0.265 88 E C -0.428 176.231 176.600 0.098 0.000 1.064 88 E CA -0.230 56.264 56.400 0.156 0.000 0.886 88 E CB 0.900 30.704 29.700 0.172 0.000 1.036 88 E HN 0.379 nan 8.360 nan 0.000 0.413 89 I N 4.338 124.904 120.570 -0.006 0.000 2.505 89 I HA 0.089 4.258 4.170 -0.002 0.000 0.287 89 I C -2.046 174.155 176.117 0.141 0.000 1.104 89 I CA -1.795 59.539 61.300 0.057 0.000 1.387 89 I CB 0.227 38.223 38.000 -0.007 0.000 1.404 89 I HN 0.166 nan 8.210 nan 0.000 0.528 90 P HA 0.237 nan 4.420 nan 0.000 0.271 90 P C -0.877 176.445 177.300 0.037 0.000 1.220 90 P CA 0.020 63.138 63.100 0.029 0.000 0.768 90 P CB 0.580 32.312 31.700 0.052 0.000 0.848 91 L N 3.587 124.792 121.223 -0.029 0.000 2.376 91 L HA 0.421 4.760 4.340 -0.002 0.000 0.275 91 L C -0.622 176.193 176.870 -0.092 0.000 0.987 91 L CA -1.052 53.749 54.840 -0.065 0.000 0.828 91 L CB 2.246 44.226 42.059 -0.131 0.000 1.249 91 L HN 0.030 nan 8.230 nan 0.000 0.409 92 V N 5.182 125.044 119.914 -0.086 0.000 2.328 92 V HA 0.401 4.519 4.120 -0.002 0.000 0.278 92 V C -0.052 175.961 176.094 -0.135 0.000 1.021 92 V CA -0.292 61.935 62.300 -0.121 0.000 0.838 92 V CB 1.685 33.452 31.823 -0.094 0.000 0.999 92 V HN 0.417 nan 8.190 nan 0.000 0.447 93 I N 4.074 124.537 120.570 -0.178 0.000 2.437 93 I HA 0.313 4.482 4.170 -0.002 0.000 0.279 93 I C 0.249 176.239 176.117 -0.212 0.000 1.028 93 I CA -0.926 60.274 61.300 -0.167 0.000 1.142 93 I CB 1.515 39.430 38.000 -0.142 0.000 1.266 93 I HN 0.634 nan 8.210 nan 0.000 0.461 94 E N 9.421 129.517 120.200 -0.174 0.000 2.606 94 E HA -0.018 4.331 4.350 -0.002 0.000 0.248 94 E C -1.792 174.723 176.600 -0.142 0.000 1.005 94 E CA -0.995 55.314 56.400 -0.151 0.000 0.946 94 E CB 0.688 30.345 29.700 -0.073 0.000 0.928 94 E HN 0.260 nan 8.360 nan 0.000 0.494 95 P HA -0.064 nan 4.420 nan 0.000 0.235 95 P C 0.211 177.442 177.300 -0.114 0.000 1.166 95 P CA 1.030 64.048 63.100 -0.137 0.000 0.760 95 P CB -0.163 31.503 31.700 -0.056 0.000 0.815 96 G N -0.175 108.573 108.800 -0.086 0.000 2.905 96 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.233 96 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.233 96 G C 1.052 175.882 174.900 -0.116 0.000 1.243 96 G CA -0.307 44.742 45.100 -0.084 0.000 0.856 96 G HN -0.007 nan 8.290 nan 0.000 0.594 97 M N 0.712 120.247 119.600 -0.108 0.000 2.530 97 M HA 0.012 4.491 4.480 -0.002 0.000 0.261 97 M C 1.686 177.915 176.300 -0.118 0.000 1.067 97 M CA 0.281 55.509 55.300 -0.120 0.000 1.071 97 M CB -1.938 30.602 32.600 -0.099 0.000 1.405 97 M HN 0.591 nan 8.290 nan 0.000 0.478 103 H N -0.042 119.008 119.070 -0.033 0.000 2.528 103 H HA 0.274 4.829 4.556 -0.002 0.000 0.282 103 H C 0.385 175.696 175.328 -0.028 0.000 1.097 103 H CA -0.638 55.398 56.048 -0.019 0.000 1.121 103 H CB 0.081 29.844 29.762 0.003 0.000 1.590 103 H HN 0.403 nan 8.280 nan 0.000 0.553 104 H N 1.091 120.161 119.070 0.001 0.000 2.582 104 H HA 0.054 4.609 4.556 -0.001 0.000 0.345 104 H C 0.681 175.934 175.328 -0.126 0.000 1.104 104 H CA 0.115 56.099 56.048 -0.106 0.000 1.390 104 H CB 1.057 30.699 29.762 -0.200 0.000 1.461 104 H HN 0.247 nan 8.280 nan 0.000 0.551 105 E N 1.476 121.696 120.200 0.034 0.000 2.130 105 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 105 E C 2.002 178.662 176.600 0.101 0.000 0.998 105 E CA 2.333 58.783 56.400 0.084 0.000 0.806 105 E CB 0.072 29.847 29.700 0.124 0.000 0.738 105 E HN 0.819 nan 8.360 nan 0.000 0.459 106 T N -2.335 112.258 114.554 0.065 0.000 2.777 106 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 106 T C 2.050 176.708 174.700 -0.071 0.000 1.040 106 T CA 1.577 63.623 62.100 -0.090 0.000 1.141 106 T CB -0.754 67.894 68.868 -0.367 0.000 0.868 106 T HN 0.011 nan 8.240 nan 0.000 0.444 107 T N 1.753 116.257 114.554 -0.083 0.000 2.720 107 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 107 T C 2.199 176.874 174.700 -0.041 0.000 1.037 107 T CA 1.273 63.330 62.100 -0.072 0.000 1.144 107 T CB -0.274 68.561 68.868 -0.056 0.000 0.864 107 T HN 0.419 nan 8.240 nan 0.000 0.444 108 R N 0.507 121.001 120.500 -0.009 0.000 2.081 108 R HA 0.020 4.359 4.340 -0.002 0.000 0.235 108 R C 2.514 178.831 176.300 0.029 0.000 1.131 108 R CA 1.095 57.198 56.100 0.006 0.000 0.960 108 R CB -0.625 29.682 30.300 0.013 0.000 0.856 108 R HN 0.388 nan 8.270 nan 0.000 0.436 109 L N 0.094 121.340 121.223 0.038 0.000 2.083 109 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 109 L C 2.711 179.603 176.870 0.037 0.000 1.083 109 L CA 1.121 55.992 54.840 0.051 0.000 0.752 109 L CB -0.672 41.428 42.059 0.068 0.000 0.899 109 L HN 0.239 nan 8.230 nan 0.000 0.433 110 A N 0.508 123.332 122.820 0.007 0.000 1.858 110 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 110 A C 2.268 179.855 177.584 0.006 0.000 1.190 110 A CA 1.420 53.450 52.037 -0.011 0.000 0.617 110 A CB -0.733 18.238 19.000 -0.049 0.000 0.827 110 A HN 0.316 nan 8.150 nan 0.000 0.443 111 L N -0.921 120.296 121.223 -0.010 0.000 1.989 111 L HA -0.248 4.091 4.340 -0.002 0.000 0.211 111 L C 2.686 179.683 176.870 0.211 0.000 1.071 111 L CA 2.111 56.958 54.840 0.012 0.000 0.749 111 L CB -0.481 41.537 42.059 -0.068 0.000 0.890 111 L HN 0.382 nan 8.230 nan 0.000 0.431 112 K N -0.259 120.240 120.400 0.166 0.000 2.032 112 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 112 K C 2.144 178.825 176.600 0.135 0.000 1.048 112 K CA 1.597 57.974 56.287 0.151 0.000 0.927 112 K CB -0.226 32.332 32.500 0.096 0.000 0.712 112 K HN 0.321 nan 8.250 nan 0.000 0.441 113 A N 0.939 123.832 122.820 0.122 0.000 1.902 113 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 113 A C 2.096 179.803 177.584 0.205 0.000 1.181 113 A CA 1.217 53.354 52.037 0.166 0.000 0.623 113 A CB -0.627 18.433 19.000 0.100 0.000 0.818 113 A HN 0.301 nan 8.150 nan 0.000 0.443 114 L N -0.789 120.522 121.223 0.148 0.000 2.012 114 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 114 L C 3.080 180.050 176.870 0.166 0.000 1.073 114 L CA 1.334 56.260 54.840 0.143 0.000 0.748 114 L CB -0.491 41.633 42.059 0.108 0.000 0.891 114 L HN 0.476 nan 8.230 nan 0.000 0.431 115 A N -0.213 122.725 122.820 0.197 0.000 1.978 115 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 115 A C 2.278 179.882 177.584 0.032 0.000 1.170 115 A CA 1.532 53.637 52.037 0.113 0.000 0.636 115 A CB -0.414 18.608 19.000 0.037 0.000 0.810 115 A HN 0.410 nan 8.150 nan 0.000 0.448 116 R N -1.651 118.861 120.500 0.022 0.000 2.075 116 R HA 0.016 4.355 4.340 -0.002 0.000 0.226 116 R C 1.733 177.910 176.300 -0.204 0.000 1.114 116 R CA 1.238 57.270 56.100 -0.113 0.000 0.972 116 R CB -0.324 29.871 30.300 -0.176 0.000 0.869 116 R HN 0.655 nan 8.270 nan 0.000 0.437 117 H N -0.382 118.700 119.070 0.020 0.000 2.563 117 H HA 0.097 4.652 4.556 -0.002 0.000 0.264 117 H C 0.145 175.488 175.328 0.026 0.000 0.957 117 H CA -0.043 56.017 56.048 0.019 0.000 1.173 117 H CB 0.378 30.149 29.762 0.014 0.000 1.420 117 H HN -0.015 nan 8.280 nan 0.000 0.551 118 L N 1.942 123.234 121.223 0.116 0.000 2.292 118 L HA 0.276 4.615 4.340 -0.002 0.000 0.284 118 L C -0.077 176.826 176.870 0.054 0.000 1.065 118 L CA -0.254 54.638 54.840 0.087 0.000 0.806 118 L CB 0.801 42.912 42.059 0.088 0.000 1.175 118 L HN -0.081 nan 8.230 nan 0.000 0.431 119 R N 4.754 125.283 120.500 0.049 0.000 2.711 119 R HA 0.519 4.858 4.340 -0.002 0.000 0.284 119 R C -2.424 173.897 176.300 0.034 0.000 0.968 119 R CA -1.917 54.203 56.100 0.033 0.000 0.924 119 R CB 1.135 31.452 30.300 0.029 0.000 1.162 119 R HN 0.460 nan 8.270 nan 0.000 0.465 120 P HA -0.013 nan 4.420 nan 0.000 0.263 120 P C 0.445 177.760 177.300 0.025 0.000 1.195 120 P CA 1.078 64.193 63.100 0.025 0.000 0.762 120 P CB 0.636 32.346 31.700 0.018 0.000 0.799 121 G N 1.912 110.728 108.800 0.027 0.000 2.176 121 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.232 121 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.232 121 G C 0.003 174.924 174.900 0.034 0.000 0.986 121 G CA -0.414 44.702 45.100 0.026 0.000 0.643 121 G HN 0.470 nan 8.290 nan 0.000 0.522 122 D N 0.520 120.946 120.400 0.043 0.000 2.341 122 D HA 0.508 5.147 4.640 -0.002 0.000 0.245 122 D C 0.527 176.872 176.300 0.075 0.000 1.106 122 D CA 0.169 54.204 54.000 0.059 0.000 0.905 122 D CB 1.243 42.082 40.800 0.065 0.000 1.202 122 D HN 0.207 nan 8.370 nan 0.000 0.426 123 K N 1.277 121.741 120.400 0.107 0.000 2.234 123 K HA 0.420 4.739 4.320 -0.002 0.000 0.277 123 K C -1.427 175.324 176.600 0.251 0.000 1.038 123 K CA -0.588 55.803 56.287 0.172 0.000 0.888 123 K CB 0.754 33.350 32.500 0.160 0.000 1.091 123 K HN 0.094 nan 8.250 nan 0.000 0.467 124 V N 5.035 125.056 119.914 0.178 0.000 2.628 124 V HA 0.510 4.629 4.120 -0.002 0.000 0.306 124 V C -1.040 174.955 176.094 -0.165 0.000 1.045 124 V CA -1.147 61.178 62.300 0.041 0.000 0.905 124 V CB 1.593 33.408 31.823 -0.014 0.000 0.997 124 V HN 0.676 nan 8.190 nan 0.000 0.436 125 L N 3.193 124.168 121.223 -0.413 0.000 2.319 125 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 125 L C -0.596 176.071 176.870 -0.338 0.000 1.005 125 L CA -0.043 54.414 54.840 -0.637 0.000 0.828 125 L CB 1.343 42.686 42.059 -1.194 0.000 1.227 125 L HN 0.681 nan 8.230 nan 0.000 0.415 126 D N 4.735 124.992 120.400 -0.239 0.000 2.479 126 D HA 0.162 4.801 4.640 -0.002 0.000 0.218 126 D C -0.804 175.422 176.300 -0.122 0.000 1.131 126 D CA -0.252 53.663 54.000 -0.142 0.000 0.916 126 D CB 0.495 41.251 40.800 -0.074 0.000 1.022 126 D HN 0.496 nan 8.370 nan 0.000 0.515 127 L N 3.869 125.017 121.223 -0.126 0.000 2.342 127 L HA 0.476 4.815 4.340 -0.002 0.000 0.285 127 L C 0.858 177.699 176.870 -0.048 0.000 1.095 127 L CA 0.491 55.283 54.840 -0.081 0.000 0.843 127 L CB 0.330 42.354 42.059 -0.058 0.000 1.201 127 L HN 0.576 nan 8.230 nan 0.000 0.445 128 G N 2.379 111.155 108.800 -0.040 0.000 2.600 128 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 128 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 128 G C 0.620 175.492 174.900 -0.047 0.000 1.142 128 G CA 0.246 45.322 45.100 -0.039 0.000 0.994 128 G HN 0.755 nan 8.290 nan 0.000 0.511 129 T N -0.456 114.079 114.554 -0.030 0.000 2.849 129 T HA 0.235 4.584 4.350 -0.002 0.000 0.270 129 T C 2.678 177.339 174.700 -0.066 0.000 1.066 129 T CA 2.911 65.003 62.100 -0.013 0.000 1.130 129 T CB -0.613 68.312 68.868 0.095 0.000 0.864 129 T HN 2.407 nan 8.240 nan 0.000 0.481 130 G N 0.595 109.339 108.800 -0.092 0.000 2.660 130 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.321 130 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.321 130 G C 1.328 176.128 174.900 -0.167 0.000 1.246 130 G CA 1.837 46.865 45.100 -0.120 0.000 1.000 130 G HN 1.170 nan 8.290 nan 0.000 0.550 131 S N 0.900 116.507 115.700 -0.154 0.000 2.507 131 S HA 0.301 4.770 4.470 -0.002 0.000 0.235 131 S C 2.478 176.956 174.600 -0.202 0.000 0.988 131 S CA 1.553 59.647 58.200 -0.177 0.000 0.944 131 S CB -0.244 62.870 63.200 -0.142 0.000 0.762 131 S HN 2.837 nan 8.310 nan 0.000 0.526 132 G N 0.137 108.849 108.800 -0.147 0.000 2.179 132 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 132 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 132 G C 0.782 175.711 174.900 0.049 0.000 0.977 132 G CA 0.533 45.629 45.100 -0.007 0.000 0.641 132 G HN 0.994 nan 8.290 nan 0.000 0.533 133 V N 0.989 120.872 119.914 -0.052 0.000 2.250 133 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 133 V C 2.734 178.757 176.094 -0.118 0.000 1.060 133 V CA 3.028 65.273 62.300 -0.092 0.000 1.030 133 V CB -0.335 31.414 31.823 -0.124 0.000 0.643 133 V HN 0.561 nan 8.190 nan 0.000 0.445 134 L N -0.037 121.122 121.223 -0.106 0.000 2.083 134 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 134 L C 2.849 179.666 176.870 -0.088 0.000 1.083 134 L CA 1.567 56.331 54.840 -0.128 0.000 0.752 134 L CB -1.052 40.947 42.059 -0.100 0.000 0.899 134 L HN 0.469 nan 8.230 nan 0.000 0.433 135 A N 0.678 123.486 122.820 -0.019 0.000 1.883 135 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 135 A C 2.223 179.785 177.584 -0.038 0.000 1.186 135 A CA 1.744 53.769 52.037 -0.020 0.000 0.624 135 A CB -0.681 18.378 19.000 0.099 0.000 0.822 135 A HN 0.348 nan 8.150 nan 0.000 0.444 136 I N -0.364 120.210 120.570 0.006 0.000 2.179 136 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 136 I C 3.001 179.085 176.117 -0.055 0.000 1.088 136 I CA 0.997 62.290 61.300 -0.010 0.000 1.357 136 I CB -0.392 37.607 38.000 -0.002 0.000 1.051 136 I HN 0.364 nan 8.210 nan 0.000 0.409 137 A N 0.883 123.617 122.820 -0.142 0.000 1.892 137 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 137 A C 2.547 180.120 177.584 -0.019 0.000 1.188 137 A CA 2.156 54.059 52.037 -0.223 0.000 0.631 137 A CB -0.969 17.693 19.000 -0.563 0.000 0.822 137 A HN 0.453 nan 8.150 nan 0.000 0.447 138 A N -0.589 122.214 122.820 -0.028 0.000 1.940 138 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 138 A C 1.947 179.548 177.584 0.029 0.000 1.176 138 A CA 1.711 53.758 52.037 0.017 0.000 0.631 138 A CB -0.416 18.575 19.000 -0.016 0.000 0.814 138 A HN 0.531 nan 8.150 nan 0.000 0.446 139 E N 0.104 120.307 120.200 0.005 0.000 2.106 139 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 139 E C 1.756 178.381 176.600 0.041 0.000 0.984 139 E CA 0.815 57.220 56.400 0.010 0.000 0.806 139 E CB -0.257 29.436 29.700 -0.012 0.000 0.750 139 E HN 0.462 nan 8.360 nan 0.000 0.458 140 K N 0.587 121.028 120.400 0.069 0.000 2.209 140 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 140 K C 2.069 178.740 176.600 0.117 0.000 1.048 140 K CA 0.490 56.842 56.287 0.108 0.000 0.940 140 K CB -0.082 32.526 32.500 0.180 0.000 0.729 140 K HN 0.202 nan 8.250 nan 0.000 0.451 141 L N -0.426 120.874 121.223 0.127 0.000 2.591 141 L HA 0.071 4.410 4.340 -0.002 0.000 0.228 141 L C 1.068 177.973 176.870 0.058 0.000 1.133 141 L CA 0.424 55.325 54.840 0.101 0.000 0.880 141 L CB 0.014 42.154 42.059 0.135 0.000 1.033 141 L HN 0.349 nan 8.230 nan 0.000 0.450 142 G N -0.356 108.474 108.800 0.050 0.000 2.159 142 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.227 142 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.227 142 G C 0.462 175.381 174.900 0.031 0.000 0.986 142 G CA -0.239 44.882 45.100 0.034 0.000 0.651 142 G HN 0.488 nan 8.290 nan 0.000 0.523 143 G N -0.720 108.101 108.800 0.035 0.000 2.522 143 G HA2 0.568 4.527 3.960 -0.002 0.000 0.304 143 G HA3 0.568 4.527 3.960 -0.002 0.000 0.304 143 G C -0.402 174.509 174.900 0.019 0.000 1.210 143 G CA -0.542 44.577 45.100 0.032 0.000 0.960 143 G HN 0.183 nan 8.290 nan 0.000 0.497 144 K N 0.320 120.735 120.400 0.025 0.000 2.425 144 K HA 0.595 4.914 4.320 -0.002 0.000 0.259 144 K C -0.564 176.045 176.600 0.014 0.000 0.978 144 K CA -0.342 55.954 56.287 0.015 0.000 0.883 144 K CB 1.511 34.031 32.500 0.033 0.000 1.110 144 K HN 0.586 nan 8.250 nan 0.000 0.436 145 A N 3.417 126.208 122.820 -0.049 0.000 2.380 145 A HA 0.715 5.034 4.320 -0.002 0.000 0.315 145 A C -1.500 175.972 177.584 -0.186 0.000 1.101 145 A CA -0.749 51.232 52.037 -0.093 0.000 0.771 145 A CB 1.264 20.190 19.000 -0.125 0.000 1.287 145 A HN 0.549 nan 8.150 nan 0.000 0.436 146 L N 1.252 122.362 121.223 -0.188 0.000 2.333 146 L HA 0.783 5.121 4.340 -0.002 0.000 0.280 146 L C 0.146 176.857 176.870 -0.266 0.000 1.004 146 L CA 0.013 54.695 54.840 -0.263 0.000 0.820 146 L CB 1.787 43.736 42.059 -0.182 0.000 1.247 146 L HN 0.805 nan 8.230 nan 0.000 0.416 147 G N 4.823 113.477 108.800 -0.245 0.000 2.487 147 G HA2 0.595 4.554 3.960 -0.002 0.000 0.314 147 G HA3 0.595 4.554 3.960 -0.002 0.000 0.314 147 G C -1.225 173.726 174.900 0.085 0.000 1.267 147 G CA -0.319 44.796 45.100 0.024 0.000 0.937 147 G HN 0.846 nan 8.290 nan 0.000 0.481 148 V N -0.097 119.815 119.914 -0.004 0.000 2.769 148 V HA 0.886 5.005 4.120 -0.002 0.000 0.312 148 V C -1.275 174.813 176.094 -0.009 0.000 1.061 148 V CA -1.141 61.152 62.300 -0.013 0.000 0.931 148 V CB 2.320 34.113 31.823 -0.049 0.000 1.010 148 V HN 0.577 nan 8.190 nan 0.000 0.433 149 D N 1.922 122.315 120.400 -0.011 0.000 2.927 149 D HA 0.369 5.008 4.640 -0.002 0.000 0.219 149 D C 0.696 176.986 176.300 -0.018 0.000 1.248 149 D CA -0.351 53.636 54.000 -0.022 0.000 0.861 149 D CB 2.276 43.051 40.800 -0.041 0.000 1.677 149 D HN 0.739 nan 8.370 nan 0.000 0.511 150 I N -0.743 119.818 120.570 -0.014 0.000 2.916 150 I HA 0.096 4.265 4.170 -0.002 0.000 0.267 150 I C 0.475 176.583 176.117 -0.016 0.000 1.263 150 I CA 0.529 61.824 61.300 -0.009 0.000 1.471 150 I CB 0.034 38.032 38.000 -0.003 0.000 1.089 150 I HN 0.031 nan 8.210 nan 0.000 0.468 151 D N 2.388 122.772 120.400 -0.027 0.000 2.412 151 D HA 0.256 4.895 4.640 -0.002 0.000 0.224 151 D C -1.764 174.510 176.300 -0.043 0.000 1.093 151 D CA -2.716 51.263 54.000 -0.034 0.000 0.850 151 D CB 1.624 42.398 40.800 -0.042 0.000 1.046 151 D HN -0.026 nan 8.370 nan 0.000 0.507 152 P HA -0.075 nan 4.420 nan 0.000 0.226 152 P C 1.608 178.876 177.300 -0.053 0.000 1.153 152 P CA 0.587 63.663 63.100 -0.039 0.000 0.777 152 P CB 0.115 31.800 31.700 -0.025 0.000 0.794 153 M N -0.476 119.092 119.600 -0.053 0.000 2.202 153 M HA -0.091 4.388 4.480 -0.002 0.000 0.262 153 M C 2.005 178.256 176.300 -0.082 0.000 1.063 153 M CA 1.553 56.818 55.300 -0.060 0.000 1.097 153 M CB -1.733 30.834 32.600 -0.055 0.000 1.382 153 M HN 0.001 nan 8.290 nan 0.000 0.413 154 V N -2.286 117.570 119.914 -0.097 0.000 2.788 154 V HA -0.090 4.029 4.120 -0.002 0.000 0.251 154 V C 2.175 178.156 176.094 -0.187 0.000 1.068 154 V CA 0.814 63.033 62.300 -0.135 0.000 1.090 154 V CB -1.001 30.740 31.823 -0.137 0.000 0.710 154 V HN 0.378 nan 8.190 nan 0.000 0.467 155 L N 0.131 121.252 121.223 -0.169 0.000 2.079 155 L HA -0.064 4.275 4.340 -0.002 0.000 0.210 155 L C 0.230 176.974 176.870 -0.211 0.000 1.081 155 L CA 1.827 56.539 54.840 -0.214 0.000 0.752 155 L CB -2.054 39.937 42.059 -0.112 0.000 0.896 155 L HN 0.383 nan 8.230 nan 0.000 0.433 156 P HA -0.127 nan 4.420 nan 0.000 0.218 156 P C 1.690 178.905 177.300 -0.141 0.000 1.152 156 P CA 0.978 64.011 63.100 -0.112 0.000 0.826 156 P CB 0.051 31.708 31.700 -0.072 0.000 0.790 157 Q N -0.610 119.094 119.800 -0.160 0.000 2.050 157 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 157 Q C 2.146 178.011 176.000 -0.225 0.000 0.980 157 Q CA 1.767 57.474 55.803 -0.159 0.000 0.840 157 Q CB -0.670 27.980 28.738 -0.147 0.000 0.898 157 Q HN 0.115 nan 8.270 nan 0.000 0.424 158 A N 1.170 123.770 122.820 -0.367 0.000 1.873 158 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 158 A C 1.843 179.136 177.584 -0.486 0.000 1.193 158 A CA 1.863 53.545 52.037 -0.592 0.000 0.629 158 A CB -0.669 17.637 19.000 -1.157 0.000 0.826 158 A HN 0.409 nan 8.150 nan 0.000 0.447 159 E N -0.726 119.229 120.200 -0.409 0.000 2.153 159 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 159 E C 2.232 178.820 176.600 -0.019 0.000 0.988 159 E CA 0.817 57.184 56.400 -0.053 0.000 0.811 159 E CB -0.222 29.488 29.700 0.017 0.000 0.746 159 E HN 0.631 nan 8.360 nan 0.000 0.466 160 A N 1.268 124.045 122.820 -0.072 0.000 1.930 160 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 160 A C 1.853 179.416 177.584 -0.035 0.000 1.175 160 A CA 1.220 53.233 52.037 -0.041 0.000 0.627 160 A CB -0.341 18.628 19.000 -0.053 0.000 0.815 160 A HN 0.159 nan 8.150 nan 0.000 0.443 161 N N 0.588 119.249 118.700 -0.064 0.000 2.084 161 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 161 N C 1.978 177.487 175.510 -0.001 0.000 1.030 161 N CA 1.592 54.611 53.050 -0.052 0.000 0.849 161 N CB -0.632 37.803 38.487 -0.087 0.000 1.012 161 N HN 0.440 nan 8.380 nan 0.000 0.423 162 A N 1.737 124.591 122.820 0.056 0.000 1.892 162 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 162 A C 2.175 179.793 177.584 0.058 0.000 1.188 162 A CA 1.588 53.690 52.037 0.107 0.000 0.631 162 A CB -0.553 18.591 19.000 0.240 0.000 0.822 162 A HN 0.267 nan 8.150 nan 0.000 0.447 163 K N -0.586 119.843 120.400 0.048 0.000 2.000 163 K HA -0.242 4.077 4.320 -0.002 0.000 0.218 163 K C 2.221 178.833 176.600 0.021 0.000 1.053 163 K CA 2.082 58.388 56.287 0.032 0.000 0.946 163 K CB -0.318 32.196 32.500 0.023 0.000 0.723 163 K HN 0.557 nan 8.250 nan 0.000 0.446 164 R N 0.585 121.091 120.500 0.009 0.000 2.170 164 R HA -0.094 4.245 4.340 -0.002 0.000 0.242 164 R C 1.334 177.637 176.300 0.006 0.000 1.145 164 R CA 1.065 57.167 56.100 0.003 0.000 0.984 164 R CB -0.436 29.855 30.300 -0.015 0.000 0.869 164 R HN 0.278 nan 8.270 nan 0.000 0.455 165 N N 0.639 119.344 118.700 0.008 0.000 2.314 165 N HA 0.020 4.759 4.740 -0.002 0.000 0.200 165 N C 0.359 175.883 175.510 0.022 0.000 1.135 165 N CA 0.672 53.730 53.050 0.012 0.000 0.835 165 N CB 0.946 39.437 38.487 0.007 0.000 0.989 165 N HN 0.394 nan 8.380 nan 0.000 0.478 166 G N 1.388 110.202 108.800 0.023 0.000 2.390 166 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.299 166 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.299 166 G C 0.162 175.076 174.900 0.024 0.000 1.002 166 G CA 1.095 46.210 45.100 0.025 0.000 0.979 166 G HN 0.336 nan 8.290 nan 0.000 0.513 167 V N -4.569 115.360 119.914 0.025 0.000 3.159 167 V HA 0.983 5.102 4.120 -0.002 0.000 0.308 167 V C -0.345 175.760 176.094 0.018 0.000 1.190 167 V CA -1.961 60.350 62.300 0.018 0.000 1.037 167 V CB 2.387 34.219 31.823 0.015 0.000 1.060 167 V HN 0.248 nan 8.190 nan 0.000 0.437 168 R N 2.109 122.605 120.500 -0.007 0.000 2.718 168 R HA 0.660 4.999 4.340 -0.002 0.000 0.266 168 R C -2.886 173.351 176.300 -0.105 0.000 1.776 168 R CA -1.573 54.514 56.100 -0.022 0.000 1.567 168 R CB 0.662 30.961 30.300 -0.002 0.000 1.336 168 R HN 0.747 nan 8.270 nan 0.000 0.619 169 P HA 0.240 nan 4.420 nan 0.000 0.275 169 P C -0.835 176.128 177.300 -0.561 0.000 1.266 169 P CA -0.661 62.176 63.100 -0.438 0.000 0.793 169 P CB 0.654 31.934 31.700 -0.701 0.000 1.074 170 R N 0.531 120.701 120.500 -0.550 0.000 2.294 170 R HA 0.492 4.831 4.340 -0.002 0.000 0.319 170 R C -1.168 174.791 176.300 -0.569 0.000 0.984 170 R CA -0.269 55.587 56.100 -0.407 0.000 0.861 170 R CB 0.075 30.228 30.300 -0.245 0.000 1.104 170 R HN 0.330 nan 8.270 nan 0.000 0.451 171 F N 4.915 124.804 119.950 -0.102 0.000 2.495 171 F HA 0.522 5.048 4.527 -0.002 0.000 0.327 171 F C -0.563 175.166 175.800 -0.119 0.000 1.103 171 F CA -1.084 56.851 58.000 -0.108 0.000 0.949 171 F CB 1.940 40.894 39.000 -0.077 0.000 1.142 171 F HN 0.303 nan 8.300 nan 0.000 0.457 172 L N 2.897 124.172 121.223 0.086 0.000 2.526 172 L HA 0.326 4.665 4.340 -0.002 0.000 0.263 172 L C -0.778 176.093 176.870 0.002 0.000 0.943 172 L CA -0.384 54.453 54.840 -0.006 0.000 0.859 172 L CB 1.989 43.967 42.059 -0.136 0.000 1.313 172 L HN 0.634 nan 8.230 nan 0.000 0.406 173 E N 3.824 124.028 120.200 0.007 0.000 2.366 173 E HA 0.532 4.880 4.350 -0.002 0.000 0.266 173 E C -0.119 176.486 176.600 0.008 0.000 1.015 173 E CA 0.734 57.135 56.400 0.003 0.000 0.906 173 E CB 0.522 30.224 29.700 0.003 0.000 0.979 173 E HN 0.921 nan 8.360 nan 0.000 0.443 174 G N 2.355 111.158 108.800 0.005 0.000 2.350 174 G HA2 0.130 4.089 3.960 -0.002 0.000 0.276 174 G HA3 0.130 4.089 3.960 -0.002 0.000 0.276 174 G C -1.101 173.805 174.900 0.010 0.000 1.313 174 G CA -0.085 45.024 45.100 0.014 0.000 0.903 174 G HN 0.590 nan 8.290 nan 0.000 0.490 175 S N -2.129 113.584 115.700 0.022 0.000 3.081 175 S HA 0.669 5.138 4.470 -0.002 0.000 0.316 175 S C 1.703 176.328 174.600 0.042 0.000 1.089 175 S CA 0.075 58.288 58.200 0.022 0.000 0.897 175 S CB 0.667 63.880 63.200 0.020 0.000 1.358 175 S HN 0.785 nan 8.310 nan 0.000 0.678 176 L N 1.836 123.094 121.223 0.058 0.000 1.997 176 L HA -0.161 4.178 4.340 -0.002 0.000 0.216 176 L C 2.471 179.409 176.870 0.114 0.000 1.074 176 L CA 1.664 56.560 54.840 0.094 0.000 0.763 176 L CB -0.576 41.549 42.059 0.110 0.000 0.890 176 L HN 0.642 nan 8.230 nan 0.000 0.434 177 E N -0.055 120.199 120.200 0.090 0.000 2.118 177 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 177 E C 2.215 178.888 176.600 0.122 0.000 0.992 177 E CA 1.390 57.848 56.400 0.097 0.000 0.804 177 E CB -0.336 29.403 29.700 0.065 0.000 0.741 177 E HN 0.528 nan 8.360 nan 0.000 0.458 178 A N 1.059 123.945 122.820 0.110 0.000 2.067 178 A HA 0.011 4.330 4.320 -0.002 0.000 0.219 178 A C 2.300 180.014 177.584 0.217 0.000 1.158 178 A CA 1.697 53.815 52.037 0.134 0.000 0.661 178 A CB -0.252 18.796 19.000 0.081 0.000 0.801 178 A HN 0.258 nan 8.150 nan 0.000 0.452 179 A N -0.263 122.682 122.820 0.209 0.000 1.911 179 A HA 0.190 4.509 4.320 -0.002 0.000 0.212 179 A C 1.967 179.872 177.584 0.534 0.000 1.189 179 A CA 0.800 53.033 52.037 0.327 0.000 0.639 179 A CB -0.518 18.577 19.000 0.159 0.000 0.839 179 A HN 0.405 nan 8.150 nan 0.000 0.449 180 L N -0.311 121.135 121.223 0.370 0.000 2.123 180 L HA -0.223 4.116 4.340 -0.002 0.000 0.217 180 L C -0.545 176.428 176.870 0.172 0.000 1.081 180 L CA 1.873 56.882 54.840 0.282 0.000 0.772 180 L CB -1.891 40.270 42.059 0.171 0.000 0.890 180 L HN 0.256 nan 8.230 nan 0.000 0.437 181 P HA -0.154 nan 4.420 nan 0.000 0.221 181 P C 1.047 178.177 177.300 -0.283 0.000 1.145 181 P CA 1.372 64.415 63.100 -0.095 0.000 0.795 181 P CB -0.006 31.592 31.700 -0.170 0.000 0.775 182 F N -1.918 118.043 119.950 0.019 0.000 2.695 182 F HA 0.337 4.863 4.527 -0.002 0.000 0.303 182 F C 1.765 177.297 175.800 -0.447 0.000 1.091 182 F CA -0.295 57.677 58.000 -0.046 0.000 1.300 182 F CB -0.553 38.538 39.000 0.152 0.000 1.071 182 F HN -0.180 nan 8.300 nan 0.000 0.578 183 G N 0.007 108.513 108.800 -0.489 0.000 2.606 183 G HA2 0.509 4.468 3.960 -0.002 0.000 0.262 183 G HA3 0.509 4.468 3.960 -0.002 0.000 0.262 183 G C -2.338 172.271 174.900 -0.484 0.000 1.394 183 G CA -1.182 43.238 45.100 -1.133 0.000 1.044 183 G HN -0.119 nan 8.290 nan 0.000 0.553 184 P HA 0.421 nan 4.420 nan 0.000 0.274 184 P C -1.057 175.894 177.300 -0.583 0.000 1.260 184 P CA -0.184 62.703 63.100 -0.355 0.000 0.793 184 P CB 0.429 32.072 31.700 -0.096 0.000 1.048 185 F N -1.124 118.855 119.950 0.049 0.000 2.598 185 F HA 0.305 4.831 4.527 -0.002 0.000 0.327 185 F C 1.439 177.260 175.800 0.035 0.000 1.057 185 F CA -0.373 57.651 58.000 0.040 0.000 0.957 185 F CB 0.805 39.826 39.000 0.035 0.000 1.278 185 F HN 0.214 nan 8.300 nan 0.000 0.484 186 D N 0.240 120.771 120.400 0.218 0.000 2.183 186 D HA 0.056 4.695 4.640 -0.002 0.000 0.205 186 D C -0.103 176.279 176.300 0.137 0.000 0.962 186 D CA 1.350 55.431 54.000 0.135 0.000 0.849 186 D CB 0.574 41.435 40.800 0.101 0.000 0.978 186 D HN 0.123 nan 8.370 nan 0.000 0.488 187 L N 0.367 121.678 121.223 0.147 0.000 2.434 187 L HA 0.487 4.826 4.340 -0.002 0.000 0.260 187 L C -1.959 174.912 176.870 0.002 0.000 0.983 187 L CA -1.044 53.841 54.840 0.075 0.000 0.820 187 L CB 2.258 44.352 42.059 0.057 0.000 1.361 187 L HN -0.151 nan 8.230 nan 0.000 0.410 188 L N 4.584 125.765 121.223 -0.071 0.000 2.381 188 L HA 0.855 5.193 4.340 -0.002 0.000 0.274 188 L C -1.742 175.009 176.870 -0.197 0.000 0.988 188 L CA -0.529 54.200 54.840 -0.184 0.000 0.824 188 L CB 1.951 43.867 42.059 -0.238 0.000 1.263 188 L HN 0.540 nan 8.230 nan 0.000 0.410 189 V N 5.088 124.893 119.914 -0.183 0.000 2.487 189 V HA 0.937 5.056 4.120 -0.002 0.000 0.298 189 V C -0.609 175.400 176.094 -0.141 0.000 1.028 189 V CA 0.234 62.443 62.300 -0.151 0.000 0.860 189 V CB 1.566 33.328 31.823 -0.102 0.000 0.991 189 V HN 1.028 nan 8.190 nan 0.000 0.427 190 A N 5.145 127.894 122.820 -0.119 0.000 2.375 190 A HA 0.609 4.928 4.320 -0.002 0.000 0.291 190 A C -0.645 176.988 177.584 0.082 0.000 1.160 190 A CA -0.564 51.465 52.037 -0.013 0.000 0.747 190 A CB 0.876 19.905 19.000 0.047 0.000 1.170 190 A HN 0.758 nan 8.150 nan 0.000 0.458 191 N N 3.559 122.268 118.700 0.015 0.000 2.801 191 N HA 0.527 5.266 4.740 -0.002 0.000 0.235 191 N C -0.195 175.299 175.510 -0.027 0.000 1.069 191 N CA -0.039 53.007 53.050 -0.008 0.000 0.946 191 N CB -0.151 38.280 38.487 -0.093 0.000 1.212 191 N HN 0.663 nan 8.380 nan 0.000 0.509 192 L N 1.386 122.599 121.223 -0.016 0.000 2.786 192 L HA 0.594 4.933 4.340 -0.002 0.000 0.221 192 L C -0.764 176.101 176.870 -0.007 0.000 1.721 192 L CA -0.826 53.937 54.840 -0.127 0.000 2.738 192 L CB 0.050 41.847 42.059 -0.436 0.000 2.544 192 L HN 0.295 nan 8.230 nan 0.000 0.746 193 Y N -2.743 117.374 120.300 -0.305 0.000 2.581 193 Y HA 0.690 5.239 4.550 -0.002 0.000 0.337 193 Y C 0.472 176.311 175.900 -0.102 0.000 1.108 193 Y CA -0.749 57.298 58.100 -0.089 0.000 1.033 193 Y CB 1.033 39.477 38.460 -0.027 0.000 1.318 193 Y HN 0.330 nan 8.280 nan 0.000 0.459 194 A N 1.242 124.196 122.820 0.224 0.000 1.915 194 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 194 A C 1.587 179.218 177.584 0.078 0.000 1.198 194 A CA 2.668 54.816 52.037 0.186 0.000 0.647 194 A CB -0.814 18.292 19.000 0.177 0.000 0.825 194 A HN 0.935 nan 8.150 nan 0.000 0.456 195 E N -0.825 119.460 120.200 0.141 0.000 2.106 195 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 195 E C 1.877 178.397 176.600 -0.133 0.000 0.984 195 E CA 0.993 57.445 56.400 0.086 0.000 0.806 195 E CB -0.342 29.514 29.700 0.260 0.000 0.750 195 E HN 0.495 nan 8.360 nan 0.000 0.458 196 L N 0.490 121.338 121.223 -0.625 0.000 2.093 196 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 196 L C 1.838 178.457 176.870 -0.419 0.000 1.085 196 L CA 1.879 56.312 54.840 -0.679 0.000 0.755 196 L CB -0.576 40.723 42.059 -1.267 0.000 0.904 196 L HN 0.198 nan 8.230 nan 0.000 0.435 197 H N -0.050 118.832 119.070 -0.314 0.000 2.293 197 H HA -0.037 4.518 4.556 -0.002 0.000 0.300 197 H C 2.195 177.392 175.328 -0.218 0.000 1.082 197 H CA 1.469 57.423 56.048 -0.156 0.000 1.308 197 H CB -0.723 29.018 29.762 -0.035 0.000 1.375 197 H HN 0.441 nan 8.280 nan 0.000 0.495 198 A N 1.157 123.963 122.820 -0.023 0.000 1.958 198 A HA -0.226 4.092 4.320 -0.002 0.000 0.221 198 A C 2.664 180.176 177.584 -0.120 0.000 1.178 198 A CA 2.411 54.409 52.037 -0.065 0.000 0.642 198 A CB -0.896 18.087 19.000 -0.027 0.000 0.816 198 A HN 0.487 nan 8.150 nan 0.000 0.453 199 A N -1.729 121.003 122.820 -0.147 0.000 2.016 199 A HA 0.245 4.564 4.320 -0.002 0.000 0.217 199 A C 1.787 179.229 177.584 -0.238 0.000 1.162 199 A CA 1.289 53.234 52.037 -0.154 0.000 0.662 199 A CB -0.227 18.698 19.000 -0.124 0.000 0.812 199 A HN 0.381 nan 8.150 nan 0.000 0.450 200 L N -0.920 120.066 121.223 -0.397 0.000 2.446 200 L HA 0.220 4.559 4.340 -0.002 0.000 0.219 200 L C 2.701 179.028 176.870 -0.905 0.000 1.116 200 L CA 0.901 55.330 54.840 -0.686 0.000 0.844 200 L CB -1.134 40.349 42.059 -0.960 0.000 0.970 200 L HN 0.368 nan 8.230 nan 0.000 0.457 201 A N 1.035 123.481 122.820 -0.623 0.000 1.923 201 A HA -0.256 4.063 4.320 -0.002 0.000 0.222 201 A C 0.030 177.571 177.584 -0.071 0.000 1.258 201 A CA 2.577 54.423 52.037 -0.317 0.000 0.670 201 A CB -2.036 16.860 19.000 -0.174 0.000 0.834 201 A HN 0.315 nan 8.150 nan 0.000 0.470 202 P HA -0.107 nan 4.420 nan 0.000 0.217 202 P C 1.469 178.802 177.300 0.056 0.000 1.150 202 P CA 1.332 64.452 63.100 0.033 0.000 0.832 202 P CB -0.109 31.584 31.700 -0.011 0.000 0.787 203 R N -1.965 118.515 120.500 -0.033 0.000 2.189 203 R HA -0.055 4.284 4.340 -0.002 0.000 0.218 203 R C 2.312 178.733 176.300 0.201 0.000 1.074 203 R CA 0.880 57.002 56.100 0.036 0.000 0.991 203 R CB -0.554 29.729 30.300 -0.027 0.000 0.883 203 R HN 0.378 nan 8.270 nan 0.000 0.457 204 Y N 0.938 121.315 120.300 0.128 0.000 2.145 204 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 204 Y C 2.686 178.793 175.900 0.345 0.000 1.145 204 Y CA 0.990 59.201 58.100 0.185 0.000 1.148 204 Y CB -0.112 38.380 38.460 0.054 0.000 0.981 204 Y HN 0.102 nan 8.280 nan 0.000 0.507 205 R N 1.226 122.085 120.500 0.598 0.000 2.193 205 R HA -0.155 4.184 4.340 -0.002 0.000 0.229 205 R C 1.185 177.563 176.300 0.130 0.000 1.110 205 R CA 1.773 58.011 56.100 0.230 0.000 0.988 205 R CB -0.401 29.846 30.300 -0.088 0.000 0.871 205 R HN 0.422 nan 8.270 nan 0.000 0.458 206 E N 0.276 120.573 120.200 0.162 0.000 2.385 206 E HA 0.018 4.367 4.350 -0.002 0.000 0.194 206 E C 1.691 178.377 176.600 0.143 0.000 1.013 206 E CA 0.608 57.075 56.400 0.112 0.000 0.866 206 E CB 0.322 30.077 29.700 0.092 0.000 0.832 206 E HN 0.550 nan 8.360 nan 0.000 0.500 207 A N 0.851 123.803 122.820 0.219 0.000 2.021 207 A HA 0.092 4.410 4.320 -0.002 0.000 0.216 207 A C 1.064 178.824 177.584 0.292 0.000 1.163 207 A CA 0.289 52.498 52.037 0.287 0.000 0.676 207 A CB 0.056 19.260 19.000 0.341 0.000 0.818 207 A HN 0.042 nan 8.150 nan 0.000 0.453 208 L N 0.932 122.290 121.223 0.224 0.000 2.322 208 L HA 0.433 4.772 4.340 -0.002 0.000 0.279 208 L C 0.266 177.188 176.870 0.087 0.000 1.036 208 L CA -1.173 53.775 54.840 0.179 0.000 0.807 208 L CB 1.703 43.873 42.059 0.186 0.000 1.226 208 L HN 0.196 nan 8.230 nan 0.000 0.433 209 V N 0.672 120.623 119.914 0.062 0.000 3.139 209 V HA 0.238 4.357 4.120 -0.002 0.000 0.307 209 V C -2.259 173.843 176.094 0.013 0.000 1.095 209 V CA -1.612 60.700 62.300 0.021 0.000 1.160 209 V CB -0.440 31.391 31.823 0.013 0.000 1.003 209 V HN 0.571 nan 8.190 nan 0.000 0.489 210 P HA 0.276 nan 4.420 nan 0.000 0.266 210 P C 1.029 178.326 177.300 -0.005 0.000 1.193 210 P CA 1.672 64.758 63.100 -0.023 0.000 0.770 210 P CB 0.595 32.280 31.700 -0.024 0.000 0.836 211 G N 1.248 110.043 108.800 -0.009 0.000 2.234 211 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 211 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 211 G C 0.703 175.633 174.900 0.049 0.000 0.987 211 G CA -0.020 45.092 45.100 0.019 0.000 0.625 211 G HN 0.909 nan 8.290 nan 0.000 0.532 212 G N -0.177 108.656 108.800 0.055 0.000 2.614 212 G HA2 0.457 4.416 3.960 -0.002 0.000 0.239 212 G HA3 0.457 4.416 3.960 -0.002 0.000 0.239 212 G C 0.159 175.135 174.900 0.127 0.000 1.240 212 G CA -0.167 44.989 45.100 0.094 0.000 0.842 212 G HN 0.404 nan 8.290 nan 0.000 0.584 213 R N -0.382 120.191 120.500 0.122 0.000 2.604 213 R HA 0.661 5.000 4.340 -0.002 0.000 0.287 213 R C -0.284 176.053 176.300 0.062 0.000 0.970 213 R CA -0.929 55.234 56.100 0.106 0.000 0.946 213 R CB 1.679 32.019 30.300 0.066 0.000 1.127 213 R HN 0.611 nan 8.270 nan 0.000 0.473 214 A N 3.666 126.509 122.820 0.038 0.000 2.311 214 A HA 0.577 4.896 4.320 -0.002 0.000 0.306 214 A C -0.618 176.848 177.584 -0.196 0.000 1.189 214 A CA -0.685 51.274 52.037 -0.129 0.000 0.791 214 A CB 0.591 19.449 19.000 -0.237 0.000 1.172 214 A HN 0.551 nan 8.150 nan 0.000 0.481 215 L N 4.139 125.218 121.223 -0.240 0.000 2.295 215 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 215 L C -0.948 175.780 176.870 -0.236 0.000 1.018 215 L CA -0.222 54.485 54.840 -0.221 0.000 0.841 215 L CB 0.921 42.878 42.059 -0.171 0.000 1.218 215 L HN 0.577 nan 8.230 nan 0.000 0.424 216 L N 2.995 124.067 121.223 -0.251 0.000 2.287 216 L HA 0.645 4.984 4.340 -0.002 0.000 0.287 216 L C 0.163 176.945 176.870 -0.148 0.000 1.022 216 L CA -0.064 54.549 54.840 -0.378 0.000 0.814 216 L CB 1.831 43.450 42.059 -0.733 0.000 1.217 216 L HN 0.511 nan 8.230 nan 0.000 0.420 217 T N 0.744 115.323 114.554 0.041 0.000 2.645 217 T HA 0.659 5.008 4.350 -0.002 0.000 0.273 217 T C 0.610 175.465 174.700 0.260 0.000 0.960 217 T CA 0.313 62.493 62.100 0.132 0.000 1.051 217 T CB 1.573 70.475 68.868 0.056 0.000 1.366 217 T HN 0.892 nan 8.240 nan 0.000 0.536 218 G N 0.892 109.811 108.800 0.198 0.000 2.147 218 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.244 218 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.244 218 G C -0.027 175.158 174.900 0.474 0.000 1.005 218 G CA 0.336 45.565 45.100 0.215 0.000 0.713 218 G HN 0.736 nan 8.290 nan 0.000 0.515 219 I N 0.856 121.701 120.570 0.458 0.000 2.312 219 I HA 0.381 4.550 4.170 -0.002 0.000 0.290 219 I C 0.894 177.155 176.117 0.240 0.000 1.008 219 I CA -0.854 60.650 61.300 0.339 0.000 1.226 219 I CB 1.154 39.297 38.000 0.238 0.000 1.371 219 I HN -0.024 nan 8.210 nan 0.000 0.468 220 L N 7.296 128.557 121.223 0.064 0.000 2.380 220 L HA 0.182 4.521 4.340 -0.002 0.000 0.273 220 L C 1.572 178.381 176.870 -0.101 0.000 1.138 220 L CA -0.093 54.610 54.840 -0.229 0.000 0.832 220 L CB 0.577 42.468 42.059 -0.280 0.000 1.124 220 L HN 0.604 nan 8.230 nan 0.000 0.454 221 K N 1.514 121.832 120.400 -0.138 0.000 2.059 221 K HA -0.221 4.098 4.320 -0.002 0.000 0.212 221 K C 1.338 177.913 176.600 -0.042 0.000 1.050 221 K CA 2.086 58.335 56.287 -0.064 0.000 0.927 221 K CB -0.158 32.297 32.500 -0.075 0.000 0.714 221 K HN 0.785 nan 8.250 nan 0.000 0.447 222 D N 0.019 120.381 120.400 -0.065 0.000 2.378 222 D HA -0.171 4.468 4.640 -0.002 0.000 0.222 222 D C 1.059 177.350 176.300 -0.014 0.000 0.980 222 D CA 0.819 54.795 54.000 -0.039 0.000 0.907 222 D CB -0.016 40.753 40.800 -0.052 0.000 0.899 222 D HN 0.255 nan 8.370 nan 0.000 0.527 223 R N -0.377 120.122 120.500 -0.001 0.000 2.535 223 R HA 0.357 4.696 4.340 -0.002 0.000 0.323 223 R C 1.812 178.143 176.300 0.051 0.000 0.979 223 R CA 0.280 56.398 56.100 0.030 0.000 1.120 223 R CB 0.648 30.977 30.300 0.048 0.000 1.306 223 R HN 0.069 nan 8.270 nan 0.000 0.540 224 A N 2.510 125.357 122.820 0.045 0.000 1.940 224 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 224 A C -0.601 177.019 177.584 0.060 0.000 1.176 224 A CA 1.185 53.259 52.037 0.061 0.000 0.631 224 A CB -0.935 18.095 19.000 0.051 0.000 0.814 224 A HN 0.091 nan 8.150 nan 0.000 0.446 225 P HA -0.139 nan 4.420 nan 0.000 0.216 225 P C 1.133 178.455 177.300 0.038 0.000 1.150 225 P CA 0.839 63.964 63.100 0.040 0.000 0.837 225 P CB -0.092 31.626 31.700 0.029 0.000 0.786 226 L N -1.569 119.676 121.223 0.038 0.000 2.083 226 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 226 L C 2.382 179.263 176.870 0.019 0.000 1.083 226 L CA 1.695 56.553 54.840 0.030 0.000 0.752 226 L CB -1.626 40.456 42.059 0.040 0.000 0.899 226 L HN -0.122 nan 8.230 nan 0.000 0.433 227 V N -0.943 118.991 119.914 0.034 0.000 2.323 227 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 227 V C 2.624 178.697 176.094 -0.035 0.000 1.041 227 V CA 1.324 63.624 62.300 -0.000 0.000 1.025 227 V CB -0.625 31.222 31.823 0.040 0.000 0.656 227 V HN 0.328 nan 8.190 nan 0.000 0.451 228 R N 0.313 120.844 120.500 0.053 0.000 2.094 228 R HA -0.225 4.114 4.340 -0.002 0.000 0.239 228 R C 2.381 178.698 176.300 0.027 0.000 1.137 228 R CA 2.269 58.425 56.100 0.095 0.000 0.943 228 R CB -0.394 29.971 30.300 0.109 0.000 0.850 228 R HN 0.657 nan 8.270 nan 0.000 0.433 229 E N 0.113 120.323 120.200 0.017 0.000 2.051 229 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 229 E C 2.101 178.690 176.600 -0.018 0.000 0.991 229 E CA 1.114 57.519 56.400 0.008 0.000 0.799 229 E CB -0.183 29.524 29.700 0.012 0.000 0.748 229 E HN 0.387 nan 8.360 nan 0.000 0.449 230 A N 1.440 124.234 122.820 -0.044 0.000 1.908 230 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 230 A C 2.185 179.710 177.584 -0.098 0.000 1.181 230 A CA 1.444 53.441 52.037 -0.067 0.000 0.627 230 A CB -0.303 18.647 19.000 -0.082 0.000 0.818 230 A HN 0.100 nan 8.150 nan 0.000 0.445 231 M N -0.477 118.997 119.600 -0.209 0.000 2.077 231 M HA -0.035 4.444 4.480 -0.002 0.000 0.261 231 M C 2.592 178.867 176.300 -0.042 0.000 1.070 231 M CA 1.498 56.600 55.300 -0.330 0.000 1.125 231 M CB -1.777 30.189 32.600 -1.056 0.000 1.339 231 M HN 0.462 nan 8.290 nan 0.000 0.409 232 A N 0.510 123.325 122.820 -0.009 0.000 1.884 232 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 232 A C 2.428 180.053 177.584 0.069 0.000 1.197 232 A CA 2.470 54.553 52.037 0.076 0.000 0.637 232 A CB -1.665 17.378 19.000 0.072 0.000 0.827 232 A HN 0.538 nan 8.150 nan 0.000 0.450 233 G N -0.896 107.927 108.800 0.040 0.000 2.442 233 G HA2 0.034 3.993 3.960 -0.002 0.000 0.219 233 G HA3 0.034 3.993 3.960 -0.002 0.000 0.219 233 G C 1.499 176.431 174.900 0.053 0.000 1.141 233 G CA 1.278 46.399 45.100 0.035 0.000 0.763 233 G HN 1.012 nan 8.290 nan 0.000 0.554 234 A N -0.219 122.656 122.820 0.091 0.000 2.235 234 A HA 0.445 4.764 4.320 -0.002 0.000 0.208 234 A C 2.039 179.715 177.584 0.153 0.000 1.172 234 A CA 1.295 53.426 52.037 0.156 0.000 0.786 234 A CB -0.610 18.544 19.000 0.257 0.000 0.804 234 A HN 1.624 nan 8.150 nan 0.000 0.479 235 G N -2.256 106.607 108.800 0.106 0.000 2.159 235 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.256 235 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.256 235 G C 0.027 174.913 174.900 -0.023 0.000 0.977 235 G CA 0.263 45.370 45.100 0.011 0.000 0.652 235 G HN 0.321 nan 8.290 nan 0.000 0.531 236 F N 0.106 120.060 119.950 0.007 0.000 2.368 236 F HA 0.757 5.283 4.527 -0.002 0.000 0.308 236 F C 1.293 177.178 175.800 0.141 0.000 1.198 236 F CA -0.397 57.642 58.000 0.064 0.000 1.130 236 F CB 0.689 39.691 39.000 0.002 0.000 1.300 236 F HN -0.058 nan 8.300 nan 0.000 0.537 237 R N 0.682 121.443 120.500 0.435 0.000 2.628 237 R HA 0.392 4.731 4.340 -0.002 0.000 0.288 237 R C -2.778 173.722 176.300 0.334 0.000 0.980 237 R CA -2.020 54.267 56.100 0.313 0.000 0.891 237 R CB 2.117 32.514 30.300 0.161 0.000 1.188 237 R HN 0.207 nan 8.270 nan 0.000 0.450 238 P HA 0.042 nan 4.420 nan 0.000 0.266 238 P C -0.075 177.142 177.300 -0.139 0.000 1.195 238 P CA 0.138 63.139 63.100 -0.166 0.000 0.768 238 P CB 0.700 32.366 31.700 -0.058 0.000 0.838 239 L N 0.487 121.557 121.223 -0.256 0.000 2.806 239 L HA 0.363 4.702 4.340 -0.002 0.000 0.242 239 L C 0.862 177.696 176.870 -0.058 0.000 1.068 239 L CA 0.325 55.116 54.840 -0.082 0.000 0.923 239 L CB 0.515 42.574 42.059 0.001 0.000 1.364 239 L HN 0.427 nan 8.230 nan 0.000 0.511 240 E N 0.146 120.260 120.200 -0.142 0.000 2.396 240 E HA 0.300 4.649 4.350 -0.002 0.000 0.280 240 E C -1.604 174.928 176.600 -0.113 0.000 1.065 240 E CA -0.441 55.921 56.400 -0.064 0.000 0.831 240 E CB 2.119 31.859 29.700 0.067 0.000 1.272 240 E HN 0.003 nan 8.360 nan 0.000 0.443 241 E N 0.543 120.712 120.200 -0.051 0.000 2.292 241 E HA 0.683 5.032 4.350 -0.002 0.000 0.272 241 E C -1.561 175.040 176.600 0.002 0.000 0.881 241 E CA -0.961 55.417 56.400 -0.037 0.000 0.754 241 E CB 2.149 31.831 29.700 -0.030 0.000 1.201 241 E HN 0.478 nan 8.360 nan 0.000 0.425 242 A N 1.442 124.273 122.820 0.019 0.000 2.498 242 A HA 0.932 5.251 4.320 -0.002 0.000 0.298 242 A C -1.455 176.166 177.584 0.062 0.000 1.075 242 A CA -0.407 51.654 52.037 0.040 0.000 0.714 242 A CB 1.916 20.944 19.000 0.048 0.000 1.299 242 A HN 0.609 nan 8.150 nan 0.000 0.407 243 A N 0.481 123.344 122.820 0.070 0.000 2.556 243 A HA 0.871 5.190 4.320 -0.002 0.000 0.294 243 A C -0.900 176.749 177.584 0.108 0.000 1.091 243 A CA -0.285 51.809 52.037 0.095 0.000 0.704 243 A CB 1.571 20.611 19.000 0.066 0.000 1.300 243 A HN 1.069 nan 8.150 nan 0.000 0.406 244 E N 0.680 120.972 120.200 0.154 0.000 2.404 244 E HA 0.473 4.822 4.350 -0.002 0.000 0.298 244 E C 0.378 177.103 176.600 0.209 0.000 0.908 244 E CA 0.425 56.920 56.400 0.157 0.000 0.808 244 E CB 0.824 30.619 29.700 0.160 0.000 1.380 244 E HN 2.354 nan 8.360 nan 0.000 0.392 245 G N 3.908 112.787 108.800 0.130 0.000 2.556 245 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.283 245 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.283 245 G C 0.513 175.423 174.900 0.017 0.000 1.177 245 G CA 0.259 45.423 45.100 0.106 0.000 0.978 245 G HN 0.564 nan 8.290 nan 0.000 0.554 246 E N 0.644 120.764 120.200 -0.134 0.000 2.476 246 E HA 0.152 4.501 4.350 -0.002 0.000 0.191 246 E C 0.130 176.391 176.600 -0.564 0.000 1.064 246 E CA 0.183 56.344 56.400 -0.398 0.000 0.866 246 E CB 0.087 29.436 29.700 -0.584 0.000 0.952 246 E HN 0.388 nan 8.360 nan 0.000 0.492 247 W N 0.095 121.439 121.300 0.073 0.000 2.512 247 W HA 0.439 5.098 4.660 -0.002 0.000 0.335 247 W C -0.001 176.557 176.519 0.065 0.000 1.088 247 W CA -0.675 56.721 57.345 0.086 0.000 1.236 247 W CB 1.119 30.656 29.460 0.128 0.000 1.307 247 W HN -0.399 nan 8.180 nan 0.000 0.567 248 V N 3.671 123.769 119.914 0.306 0.000 2.876 248 V HA 0.516 4.635 4.120 -0.002 0.000 0.312 248 V C -0.987 175.203 176.094 0.160 0.000 1.085 248 V CA -1.295 61.112 62.300 0.178 0.000 0.945 248 V CB 2.037 33.925 31.823 0.108 0.000 1.017 248 V HN 0.486 nan 8.190 nan 0.000 0.428 249 L N 4.517 125.797 121.223 0.095 0.000 2.365 249 L HA 0.757 5.096 4.340 -0.002 0.000 0.273 249 L C -1.586 175.283 176.870 -0.002 0.000 1.000 249 L CA -0.426 54.443 54.840 0.048 0.000 0.819 249 L CB 1.641 43.721 42.059 0.035 0.000 1.284 249 L HN 0.578 nan 8.230 nan 0.000 0.418 250 L N 5.008 126.209 121.223 -0.037 0.000 2.385 250 L HA 0.763 5.102 4.340 -0.002 0.000 0.273 250 L C -0.433 176.312 176.870 -0.208 0.000 0.990 250 L CA -0.604 54.172 54.840 -0.106 0.000 0.821 250 L CB 1.940 44.022 42.059 0.039 0.000 1.279 250 L HN 0.698 nan 8.230 nan 0.000 0.412 251 A N 3.110 125.695 122.820 -0.391 0.000 2.288 251 A HA 0.798 5.117 4.320 -0.002 0.000 0.320 251 A C -1.485 175.745 177.584 -0.591 0.000 1.217 251 A CA -0.235 51.542 52.037 -0.433 0.000 0.840 251 A CB 0.425 19.145 19.000 -0.467 0.000 1.179 251 A HN 0.580 nan 8.150 nan 0.000 0.504 252 Y N 0.525 120.738 120.300 -0.144 0.000 2.570 252 Y HA 0.648 5.197 4.550 -0.002 0.000 0.345 252 Y C 0.803 176.789 175.900 0.142 0.000 1.014 252 Y CA -0.459 57.657 58.100 0.025 0.000 1.063 252 Y CB 2.589 41.052 38.460 0.004 0.000 1.272 252 Y HN 0.809 nan 8.280 nan 0.000 0.477 253 G N 1.659 110.692 108.800 0.389 0.000 2.513 253 G HA2 0.577 4.536 3.960 -0.002 0.000 0.317 253 G HA3 0.577 4.536 3.960 -0.002 0.000 0.317 253 G C -1.366 173.654 174.900 0.200 0.000 1.277 253 G CA -0.838 44.417 45.100 0.259 0.000 0.955 253 G HN 0.563 nan 8.290 nan 0.000 0.484 254 R N 0.000 120.519 120.500 0.032 0.000 2.786 254 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 254 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 254 R CB 0.000 30.119 30.300 -0.301 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535