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 3h7i_1_A DATA FIRST_RESID 4 DATA SEQUENCE EMMLDEDYKE GICLIDFSQI ALSTALVNFP DKEKINLSMV RHLILNSIKF DATA SEQUENCE NVKKAKTLGY TKIVLCIDNA KSGYWRRDFA YYYKKNRGKA REESTWDWEG DATA SEQUENCE YFESSHKVID ELKAYMPYIV MDIDKYEAND HIAVLVKKFS LEGHKILIIS DATA SEQUENCE SDGDFTQLHK YPNVKQWSPM HKKWVKIKSG SAEIDCMTKI LKGDKKDNVA DATA SEQUENCE SVKVRSDFWF TRVEGERTPS MKTSIVEAIA NDREQAKVLL TESEYNRYKE DATA SEQUENCE NLVLIDFDYI PDNIASNIVN YYNSYKLPPR GKIYSYFVKA GLSKLTNSIN DATA SEQUENCE EF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.014 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 5 M N 2.859 122.449 119.600 -0.016 0.000 2.086 5 M HA -0.053 4.221 4.480 -0.343 0.000 0.261 5 M C 1.840 178.128 176.300 -0.020 0.000 1.067 5 M CA 1.778 57.064 55.300 -0.022 0.000 1.116 5 M CB -1.039 31.547 32.600 -0.023 0.000 1.348 5 M HN 0.752 nan 8.290 nan 0.000 0.407 6 M N -0.294 119.297 119.600 -0.015 0.000 2.080 6 M HA -0.214 4.061 4.480 -0.343 0.000 0.260 6 M C 2.230 178.523 176.300 -0.011 0.000 1.068 6 M CA 1.593 56.886 55.300 -0.012 0.000 1.109 6 M CB -0.772 31.823 32.600 -0.009 0.000 1.342 6 M HN 0.205 nan 8.290 nan 0.000 0.405 7 L N -0.353 120.864 121.223 -0.011 0.000 2.549 7 L HA -0.108 4.026 4.340 -0.343 0.000 0.229 7 L C 0.100 176.964 176.870 -0.011 0.000 1.158 7 L CA 0.779 55.613 54.840 -0.011 0.000 0.842 7 L CB 0.141 42.194 42.059 -0.011 0.000 0.952 7 L HN 0.203 nan 8.230 nan 0.000 0.452 8 D N 0.097 120.488 120.400 -0.014 0.000 2.934 8 D HA 0.035 4.469 4.640 -0.343 0.000 0.249 8 D C -0.907 175.379 176.300 -0.024 0.000 1.293 8 D CA -0.152 53.839 54.000 -0.015 0.000 0.812 8 D CB 0.600 41.390 40.800 -0.017 0.000 1.439 8 D HN 0.193 nan 8.370 nan 0.000 0.555 9 E N 1.752 121.940 120.200 -0.019 0.000 2.115 9 E HA 0.167 4.311 4.350 -0.343 0.000 0.282 9 E C -0.622 175.974 176.600 -0.006 0.000 0.987 9 E CA -0.554 55.829 56.400 -0.029 0.000 0.797 9 E CB 0.763 30.446 29.700 -0.027 0.000 1.086 9 E HN 0.102 nan 8.360 nan 0.000 0.397 10 D N 3.592 123.981 120.400 -0.018 0.000 2.414 10 D HA -0.082 4.352 4.640 -0.343 0.000 0.242 10 D C 0.611 176.943 176.300 0.054 0.000 1.129 10 D CA 0.184 54.194 54.000 0.015 0.000 0.885 10 D CB 0.640 41.432 40.800 -0.013 0.000 1.198 10 D HN 0.602 nan 8.370 nan 0.000 0.437 11 Y N 2.478 122.750 120.300 -0.047 0.000 2.165 11 Y HA -0.200 4.145 4.550 -0.342 0.000 0.286 11 Y C 0.627 176.496 175.900 -0.052 0.000 1.155 11 Y CA 1.320 59.395 58.100 -0.042 0.000 1.164 11 Y CB 0.274 38.709 38.460 -0.042 0.000 0.978 11 Y HN 0.052 nan 8.280 nan 0.000 0.513 12 K N 3.239 123.562 120.400 -0.128 0.000 2.273 12 K HA 0.067 4.181 4.320 -0.343 0.000 0.287 12 K C -0.159 176.383 176.600 -0.097 0.000 1.089 12 K CA -0.054 56.042 56.287 -0.318 0.000 0.909 12 K CB 0.172 32.349 32.500 -0.539 0.000 1.123 12 K HN 0.571 nan 8.250 nan 0.000 0.473 13 E N 0.936 121.169 120.200 0.055 0.000 2.374 13 E HA 0.300 4.444 4.350 -0.343 0.000 0.260 13 E C 0.276 176.949 176.600 0.122 0.000 1.101 13 E CA -0.822 55.608 56.400 0.051 0.000 0.907 13 E CB 0.538 30.234 29.700 -0.007 0.000 1.014 13 E HN 0.414 nan 8.360 nan 0.000 0.427 14 G N 1.947 110.753 108.800 0.011 0.000 2.398 14 G HA2 0.354 4.108 3.960 -0.343 0.000 0.246 14 G HA3 0.354 4.108 3.960 -0.343 0.000 0.246 14 G C -0.418 174.555 174.900 0.121 0.000 1.289 14 G CA -0.575 44.557 45.100 0.053 0.000 0.869 14 G HN 0.500 nan 8.290 nan 0.000 0.543 15 I N 1.147 121.806 120.570 0.149 0.000 2.433 15 I HA 0.253 4.217 4.170 -0.343 0.000 0.292 15 I C -0.212 175.938 176.117 0.055 0.000 1.001 15 I CA -0.680 60.597 61.300 -0.039 0.000 1.119 15 I CB 2.084 39.830 38.000 -0.423 0.000 1.289 15 I HN 0.442 nan 8.210 nan 0.000 0.438 16 C N 8.019 127.332 119.300 0.022 0.000 2.281 16 C HA 0.612 4.866 4.460 -0.343 0.000 0.325 16 C C -0.245 174.734 174.990 -0.018 0.000 1.282 16 C CA -0.549 58.447 59.018 -0.037 0.000 1.640 16 C CB -0.381 27.346 27.740 -0.022 0.000 2.288 16 C HN 0.656 nan 8.230 nan 0.000 0.507 17 L N 7.630 128.836 121.223 -0.028 0.000 2.287 17 L HA 0.557 4.691 4.340 -0.343 0.000 0.287 17 L C -0.115 176.751 176.870 -0.008 0.000 1.022 17 L CA -0.216 54.620 54.840 -0.007 0.000 0.814 17 L CB 1.085 43.126 42.059 -0.030 0.000 1.217 17 L HN 0.552 nan 8.230 nan 0.000 0.420 18 I N 2.396 122.989 120.570 0.038 0.000 2.336 18 I HA 0.144 4.108 4.170 -0.343 0.000 0.292 18 I C -0.064 176.158 176.117 0.174 0.000 0.991 18 I CA -0.451 60.911 61.300 0.103 0.000 1.227 18 I CB 1.700 39.771 38.000 0.119 0.000 1.366 18 I HN 0.525 nan 8.210 nan 0.000 0.466 19 D N 5.734 126.242 120.400 0.180 0.000 2.551 19 D HA -0.008 4.426 4.640 -0.343 0.000 0.223 19 D C 0.571 177.007 176.300 0.228 0.000 1.144 19 D CA 0.149 54.282 54.000 0.221 0.000 1.025 19 D CB 0.051 41.000 40.800 0.247 0.000 1.085 19 D HN 0.406 nan 8.370 nan 0.000 0.506 20 F N 1.409 121.433 119.950 0.123 0.000 2.270 20 F HA -0.034 4.283 4.527 -0.350 0.000 0.295 20 F C 2.180 178.064 175.800 0.140 0.000 1.087 20 F CA 0.573 58.640 58.000 0.112 0.000 1.365 20 F CB -0.004 39.050 39.000 0.091 0.000 1.056 20 F HN 0.131 nan 8.300 nan 0.000 0.506 21 S N 0.338 116.090 115.700 0.085 0.000 2.383 21 S HA -0.220 4.044 4.470 -0.343 0.000 0.229 21 S C 1.907 176.499 174.600 -0.014 0.000 1.030 21 S CA 1.329 59.556 58.200 0.045 0.000 1.002 21 S CB -0.372 62.955 63.200 0.212 0.000 0.829 21 S HN 0.457 nan 8.310 nan 0.000 0.467 22 Q N 0.491 120.303 119.800 0.020 0.000 2.119 22 Q HA 0.039 4.173 4.340 -0.343 0.000 0.201 22 Q C 2.228 178.170 176.000 -0.095 0.000 0.972 22 Q CA 0.905 56.709 55.803 0.002 0.000 0.847 22 Q CB -0.399 28.367 28.738 0.047 0.000 0.903 22 Q HN 0.559 nan 8.270 nan 0.000 0.433 23 I N 0.540 121.015 120.570 -0.159 0.000 2.179 23 I HA -0.262 3.703 4.170 -0.343 0.000 0.242 23 I C 2.383 178.330 176.117 -0.283 0.000 1.088 23 I CA 1.069 62.249 61.300 -0.199 0.000 1.357 23 I CB -0.401 37.503 38.000 -0.160 0.000 1.051 23 I HN 0.067 nan 8.210 nan 0.000 0.409 24 A N 0.620 123.159 122.820 -0.468 0.000 1.902 24 A HA -0.215 3.899 4.320 -0.343 0.000 0.217 24 A C 2.239 179.739 177.584 -0.140 0.000 1.181 24 A CA 1.548 53.392 52.037 -0.322 0.000 0.623 24 A CB -0.790 17.981 19.000 -0.381 0.000 0.818 24 A HN 0.390 nan 8.150 nan 0.000 0.443 25 L N -0.147 121.011 121.223 -0.108 0.000 2.056 25 L HA -0.066 4.068 4.340 -0.343 0.000 0.207 25 L C 2.452 179.127 176.870 -0.326 0.000 1.078 25 L CA 2.538 57.241 54.840 -0.228 0.000 0.749 25 L CB -0.742 41.265 42.059 -0.087 0.000 0.901 25 L HN 0.268 nan 8.230 nan 0.000 0.433 26 S N -0.914 114.644 115.700 -0.237 0.000 2.370 26 S HA -0.192 4.072 4.470 -0.343 0.000 0.226 26 S C 1.786 176.218 174.600 -0.281 0.000 1.033 26 S CA 1.793 59.844 58.200 -0.249 0.000 1.011 26 S CB -0.540 62.546 63.200 -0.190 0.000 0.852 26 S HN 0.621 nan 8.310 nan 0.000 0.457 27 T N 2.138 116.534 114.554 -0.264 0.000 2.777 27 T HA 0.016 4.160 4.350 -0.343 0.000 0.266 27 T C 2.139 176.609 174.700 -0.382 0.000 1.040 27 T CA 1.127 63.063 62.100 -0.274 0.000 1.141 27 T CB -0.447 68.289 68.868 -0.219 0.000 0.868 27 T HN 0.453 nan 8.240 nan 0.000 0.444 28 A N 1.271 123.828 122.820 -0.439 0.000 1.933 28 A HA 0.031 4.145 4.320 -0.343 0.000 0.218 28 A C 2.234 179.581 177.584 -0.395 0.000 1.175 28 A CA 1.141 52.804 52.037 -0.623 0.000 0.628 28 A CB -0.834 17.949 19.000 -0.362 0.000 0.814 28 A HN 0.481 nan 8.150 nan 0.000 0.444 29 L N -0.623 120.281 121.223 -0.532 0.000 2.275 29 L HA -0.120 4.014 4.340 -0.343 0.000 0.215 29 L C 2.281 178.933 176.870 -0.363 0.000 1.119 29 L CA 0.571 55.001 54.840 -0.682 0.000 0.790 29 L CB -0.249 41.341 42.059 -0.782 0.000 0.919 29 L HN 0.257 nan 8.230 nan 0.000 0.443 30 V N -0.584 119.157 119.914 -0.290 0.000 2.446 30 V HA -0.110 3.804 4.120 -0.343 0.000 0.244 30 V C 1.827 177.838 176.094 -0.138 0.000 1.039 30 V CA 1.376 63.560 62.300 -0.193 0.000 1.045 30 V CB -0.355 31.356 31.823 -0.188 0.000 0.681 30 V HN 0.436 nan 8.190 nan 0.000 0.459 31 N N -0.730 117.838 118.700 -0.221 0.000 2.395 31 N HA 0.069 4.603 4.740 -0.343 0.000 0.175 31 N C -0.075 175.494 175.510 0.098 0.000 1.029 31 N CA 0.491 53.446 53.050 -0.158 0.000 0.897 31 N CB 0.059 38.350 38.487 -0.328 0.000 0.991 31 N HN 0.320 nan 8.380 nan 0.000 0.441 32 F N 2.182 122.187 119.950 0.093 0.000 2.388 32 F HA 0.452 4.770 4.527 -0.349 0.000 0.358 32 F C -1.869 174.037 175.800 0.177 0.000 1.122 32 F CA -3.722 54.336 58.000 0.096 0.000 1.056 32 F CB 0.893 39.931 39.000 0.064 0.000 1.155 32 F HN -0.153 nan 8.300 nan 0.000 0.461 33 P HA 0.091 nan 4.420 nan 0.000 0.274 33 P C -0.332 177.082 177.300 0.189 0.000 1.246 33 P CA -0.378 62.831 63.100 0.183 0.000 0.795 33 P CB 1.044 32.797 31.700 0.087 0.000 1.006 34 D N 0.634 121.159 120.400 0.210 0.000 2.378 34 D HA 0.004 4.438 4.640 -0.343 0.000 0.238 34 D C 0.618 176.948 176.300 0.049 0.000 1.180 34 D CA 0.431 54.540 54.000 0.181 0.000 0.895 34 D CB 0.024 40.917 40.800 0.155 0.000 1.192 34 D HN 0.349 nan 8.370 nan 0.000 0.438 35 K N -0.520 119.890 120.400 0.016 0.000 3.071 35 K HA -0.263 3.851 4.320 -0.343 0.000 0.265 35 K C -0.096 176.473 176.600 -0.051 0.000 1.060 35 K CA 0.672 56.953 56.287 -0.010 0.000 0.767 35 K CB -1.154 31.354 32.500 0.013 0.000 1.241 35 K HN 0.604 nan 8.250 nan 0.000 0.486 36 E N 1.123 121.255 120.200 -0.112 0.000 2.314 36 E HA 0.264 4.409 4.350 -0.343 0.000 0.272 36 E C -1.088 175.381 176.600 -0.218 0.000 0.884 36 E CA -1.000 55.316 56.400 -0.141 0.000 0.753 36 E CB 1.610 31.230 29.700 -0.133 0.000 1.213 36 E HN 0.155 nan 8.360 nan 0.000 0.432 37 K N 4.741 125.029 120.400 -0.187 0.000 2.416 37 K HA 0.161 4.275 4.320 -0.343 0.000 0.283 37 K C -0.542 175.878 176.600 -0.299 0.000 1.037 37 K CA -0.109 56.054 56.287 -0.208 0.000 0.995 37 K CB 0.361 32.777 32.500 -0.140 0.000 0.938 37 K HN 0.494 nan 8.250 nan 0.000 0.475 38 I N 5.383 125.733 120.570 -0.368 0.000 2.297 38 I HA 0.045 4.009 4.170 -0.343 0.000 0.291 38 I C 0.070 176.004 176.117 -0.305 0.000 1.033 38 I CA -0.745 60.270 61.300 -0.475 0.000 1.253 38 I CB 0.845 38.503 38.000 -0.570 0.000 1.396 38 I HN 0.719 nan 8.210 nan 0.000 0.476 39 N N 5.498 124.027 118.700 -0.285 0.000 2.502 39 N HA 0.238 4.772 4.740 -0.343 0.000 0.280 39 N C 0.523 175.967 175.510 -0.110 0.000 1.223 39 N CA -0.841 52.113 53.050 -0.160 0.000 0.966 39 N CB 0.733 39.144 38.487 -0.127 0.000 1.203 39 N HN 0.362 nan 8.380 nan 0.000 0.565 40 L N -0.115 121.077 121.223 -0.051 0.000 2.012 40 L HA -0.074 4.061 4.340 -0.343 0.000 0.210 40 L C 2.155 179.035 176.870 0.018 0.000 1.073 40 L CA 1.926 56.761 54.840 -0.008 0.000 0.748 40 L CB -1.264 40.802 42.059 0.012 0.000 0.891 40 L HN 0.812 nan 8.230 nan 0.000 0.431 41 S N -1.215 114.498 115.700 0.021 0.000 2.368 41 S HA -0.215 4.049 4.470 -0.343 0.000 0.225 41 S C 2.048 176.756 174.600 0.179 0.000 1.030 41 S CA 1.588 59.840 58.200 0.087 0.000 0.999 41 S CB -0.240 63.018 63.200 0.098 0.000 0.844 41 S HN 0.500 nan 8.310 nan 0.000 0.459 42 M N 0.472 120.102 119.600 0.049 0.000 2.082 42 M HA -0.114 4.160 4.480 -0.343 0.000 0.258 42 M C 2.101 178.554 176.300 0.255 0.000 1.069 42 M CA 1.634 56.956 55.300 0.036 0.000 1.102 42 M CB -0.536 31.827 32.600 -0.395 0.000 1.336 42 M HN 0.228 nan 8.290 nan 0.000 0.404 43 V N -0.337 119.679 119.914 0.170 0.000 2.453 43 V HA -0.215 3.699 4.120 -0.343 0.000 0.247 43 V C 2.345 178.574 176.094 0.226 0.000 1.048 43 V CA 1.665 64.126 62.300 0.268 0.000 1.049 43 V CB -0.780 31.100 31.823 0.095 0.000 0.672 43 V HN 0.447 nan 8.190 nan 0.000 0.457 44 R N -0.536 120.052 120.500 0.148 0.000 2.073 44 R HA -0.203 3.931 4.340 -0.343 0.000 0.234 44 R C 2.327 178.671 176.300 0.072 0.000 1.134 44 R CA 2.104 58.263 56.100 0.098 0.000 0.952 44 R CB -0.322 29.974 30.300 -0.006 0.000 0.850 44 R HN 0.606 nan 8.270 nan 0.000 0.433 45 H N 0.072 119.196 119.070 0.090 0.000 2.321 45 H HA -0.142 4.207 4.556 -0.344 0.000 0.300 45 H C 2.001 177.412 175.328 0.138 0.000 1.087 45 H CA 1.956 58.049 56.048 0.074 0.000 1.319 45 H CB -0.057 29.741 29.762 0.061 0.000 1.379 45 H HN 0.167 nan 8.280 nan 0.000 0.501 46 L N 0.082 121.499 121.223 0.324 0.000 2.017 46 L HA -0.165 3.969 4.340 -0.343 0.000 0.208 46 L C 1.965 178.987 176.870 0.252 0.000 1.073 46 L CA 1.365 56.352 54.840 0.244 0.000 0.745 46 L CB -0.227 41.972 42.059 0.234 0.000 0.894 46 L HN 0.289 nan 8.230 nan 0.000 0.432 47 I N -0.532 120.220 120.570 0.303 0.000 2.202 47 I HA -0.329 3.635 4.170 -0.343 0.000 0.242 47 I C 2.372 178.743 176.117 0.424 0.000 1.091 47 I CA 1.333 62.891 61.300 0.429 0.000 1.368 47 I CB -0.202 38.054 38.000 0.428 0.000 1.058 47 I HN 0.285 nan 8.210 nan 0.000 0.410 48 L N 0.411 121.824 121.223 0.317 0.000 2.046 48 L HA -0.219 3.915 4.340 -0.343 0.000 0.208 48 L C 2.255 179.371 176.870 0.411 0.000 1.077 48 L CA 1.174 56.229 54.840 0.358 0.000 0.747 48 L CB -0.737 41.417 42.059 0.157 0.000 0.896 48 L HN 0.320 nan 8.230 nan 0.000 0.432 49 N N -0.767 118.110 118.700 0.295 0.000 2.166 49 N HA -0.176 4.358 4.740 -0.343 0.000 0.186 49 N C 2.073 177.731 175.510 0.247 0.000 1.019 49 N CA 1.518 54.715 53.050 0.244 0.000 0.856 49 N CB -0.302 38.288 38.487 0.171 0.000 0.993 49 N HN 0.162 nan 8.380 nan 0.000 0.426 50 S N 0.577 116.448 115.700 0.284 0.000 2.368 50 S HA 0.074 4.338 4.470 -0.343 0.000 0.224 50 S C 1.991 176.826 174.600 0.391 0.000 1.029 50 S CA 0.414 58.809 58.200 0.324 0.000 0.988 50 S CB -0.155 63.250 63.200 0.341 0.000 0.838 50 S HN 0.194 nan 8.310 nan 0.000 0.462 51 I N 1.250 122.039 120.570 0.365 0.000 2.179 51 I HA -0.195 3.769 4.170 -0.343 0.000 0.242 51 I C 2.625 178.788 176.117 0.077 0.000 1.088 51 I CA 1.501 62.889 61.300 0.148 0.000 1.357 51 I CB -0.333 37.734 38.000 0.112 0.000 1.051 51 I HN 0.334 nan 8.210 nan 0.000 0.409 52 K N 0.808 121.245 120.400 0.061 0.000 2.063 52 K HA -0.254 3.860 4.320 -0.343 0.000 0.208 52 K C 2.233 178.781 176.600 -0.086 0.000 1.048 52 K CA 1.776 57.890 56.287 -0.289 0.000 0.928 52 K CB -0.252 32.001 32.500 -0.413 0.000 0.713 52 K HN 0.183 nan 8.250 nan 0.000 0.442 53 F N 1.710 121.629 119.950 -0.051 0.000 2.113 53 F HA -0.157 4.163 4.527 -0.345 0.000 0.297 53 F C 1.806 177.598 175.800 -0.013 0.000 1.103 53 F CA 1.517 59.503 58.000 -0.023 0.000 1.248 53 F CB -0.098 38.913 39.000 0.019 0.000 0.999 53 F HN 0.117 nan 8.300 nan 0.000 0.475 54 N N 0.073 118.815 118.700 0.071 0.000 2.354 54 N HA -0.079 4.455 4.740 -0.343 0.000 0.179 54 N C 1.949 177.394 175.510 -0.108 0.000 1.021 54 N CA 1.176 54.222 53.050 -0.007 0.000 0.887 54 N CB -0.046 38.557 38.487 0.194 0.000 0.974 54 N HN 0.237 nan 8.380 nan 0.000 0.437 55 V N 1.937 121.779 119.914 -0.120 0.000 2.379 55 V HA -0.174 3.740 4.120 -0.343 0.000 0.245 55 V C 2.545 178.565 176.094 -0.123 0.000 1.044 55 V CA 1.330 63.561 62.300 -0.116 0.000 1.036 55 V CB -0.403 31.365 31.823 -0.091 0.000 0.664 55 V HN 0.297 nan 8.190 nan 0.000 0.453 56 K N 0.577 120.868 120.400 -0.181 0.000 2.074 56 K HA -0.316 3.798 4.320 -0.343 0.000 0.209 56 K C 2.224 178.687 176.600 -0.227 0.000 1.048 56 K CA 2.186 58.356 56.287 -0.195 0.000 0.926 56 K CB -0.154 32.202 32.500 -0.241 0.000 0.713 56 K HN 0.264 nan 8.250 nan 0.000 0.444 57 K N 0.709 120.912 120.400 -0.329 0.000 2.009 57 K HA -0.098 4.016 4.320 -0.343 0.000 0.210 57 K C 1.879 178.349 176.600 -0.217 0.000 1.049 57 K CA 1.761 57.836 56.287 -0.353 0.000 0.929 57 K CB -0.662 31.573 32.500 -0.441 0.000 0.714 57 K HN 0.289 nan 8.250 nan 0.000 0.440 58 A N 0.746 123.488 122.820 -0.130 0.000 1.883 58 A HA -0.242 3.872 4.320 -0.343 0.000 0.217 58 A C 2.032 179.650 177.584 0.057 0.000 1.186 58 A CA 2.230 54.259 52.037 -0.013 0.000 0.624 58 A CB -0.552 18.448 19.000 0.000 0.000 0.822 58 A HN 0.402 nan 8.150 nan 0.000 0.444 59 K N -0.733 119.665 120.400 -0.003 0.000 2.057 59 K HA -0.108 4.006 4.320 -0.343 0.000 0.206 59 K C 2.251 178.844 176.600 -0.011 0.000 1.050 59 K CA 1.791 58.081 56.287 0.005 0.000 0.935 59 K CB -0.367 32.126 32.500 -0.012 0.000 0.715 59 K HN 0.751 nan 8.250 nan 0.000 0.439 60 T N -0.417 114.108 114.554 -0.048 0.000 2.867 60 T HA -0.054 4.090 4.350 -0.343 0.000 0.268 60 T C 1.736 176.424 174.700 -0.021 0.000 1.057 60 T CA 0.789 62.857 62.100 -0.053 0.000 1.136 60 T CB -0.251 68.559 68.868 -0.097 0.000 0.874 60 T HN 0.076 nan 8.240 nan 0.000 0.466 61 L N 0.731 121.969 121.223 0.025 0.000 2.552 61 L HA 0.313 4.447 4.340 -0.343 0.000 0.227 61 L C 2.000 178.932 176.870 0.103 0.000 1.146 61 L CA 0.574 55.497 54.840 0.139 0.000 0.858 61 L CB -0.571 41.648 42.059 0.267 0.000 0.969 61 L HN 0.649 nan 8.230 nan 0.000 0.451 62 G N -0.911 107.895 108.800 0.011 0.000 2.130 62 G HA2 -0.296 3.458 3.960 -0.343 0.000 0.216 62 G HA3 -0.296 3.458 3.960 -0.343 0.000 0.216 62 G C -0.250 174.472 174.900 -0.297 0.000 0.999 62 G CA -0.547 44.459 45.100 -0.158 0.000 0.686 62 G HN 0.307 nan 8.290 nan 0.000 0.515 63 Y N 1.094 121.390 120.300 -0.007 0.000 2.478 63 Y HA 0.472 4.817 4.550 -0.342 0.000 0.329 63 Y C 1.643 177.532 175.900 -0.017 0.000 0.967 63 Y CA -0.037 58.059 58.100 -0.007 0.000 1.255 63 Y CB 1.554 40.016 38.460 0.003 0.000 1.103 63 Y HN 0.214 nan 8.280 nan 0.000 0.497 64 T N -1.922 112.675 114.554 0.072 0.000 3.037 64 T HA 0.065 4.209 4.350 -0.343 0.000 0.251 64 T C 0.558 175.283 174.700 0.043 0.000 1.079 64 T CA -0.216 61.911 62.100 0.046 0.000 1.067 64 T CB 0.115 68.990 68.868 0.012 0.000 0.948 64 T HN 0.154 nan 8.240 nan 0.000 0.496 65 K N 2.414 122.826 120.400 0.021 0.000 2.267 65 K HA 0.361 4.475 4.320 -0.343 0.000 0.282 65 K C -0.862 175.748 176.600 0.017 0.000 1.078 65 K CA -0.947 55.336 56.287 -0.007 0.000 0.903 65 K CB -0.125 32.317 32.500 -0.096 0.000 1.111 65 K HN 0.131 nan 8.250 nan 0.000 0.475 66 I N 5.804 126.415 120.570 0.069 0.000 2.321 66 I HA 0.280 4.244 4.170 -0.343 0.000 0.291 66 I C -0.543 175.612 176.117 0.063 0.000 0.998 66 I CA -0.956 60.383 61.300 0.065 0.000 1.227 66 I CB 1.275 39.335 38.000 0.101 0.000 1.368 66 I HN 0.280 nan 8.210 nan 0.000 0.466 67 V N 7.304 127.236 119.914 0.029 0.000 2.444 67 V HA 0.403 4.317 4.120 -0.343 0.000 0.294 67 V C 0.130 176.224 176.094 0.000 0.000 1.022 67 V CA -0.646 61.678 62.300 0.040 0.000 0.850 67 V CB 2.083 33.980 31.823 0.124 0.000 0.992 67 V HN 0.435 nan 8.190 nan 0.000 0.426 68 L N 4.333 125.536 121.223 -0.033 0.000 2.260 68 L HA 0.431 4.565 4.340 -0.343 0.000 0.289 68 L C -0.355 176.544 176.870 0.048 0.000 1.057 68 L CA -0.154 54.664 54.840 -0.036 0.000 0.811 68 L CB 0.991 42.947 42.059 -0.172 0.000 1.184 68 L HN 0.596 nan 8.230 nan 0.000 0.429 69 C N 5.091 124.469 119.300 0.131 0.000 2.295 69 C HA 0.563 4.817 4.460 -0.343 0.000 0.331 69 C C 0.289 175.440 174.990 0.269 0.000 1.280 69 C CA -0.721 58.396 59.018 0.166 0.000 1.746 69 C CB 0.240 28.098 27.740 0.198 0.000 2.328 69 C HN 0.458 nan 8.230 nan 0.000 0.521 70 I N 2.953 123.685 120.570 0.270 0.000 2.441 70 I HA 0.293 4.257 4.170 -0.343 0.000 0.295 70 I C -0.073 176.236 176.117 0.320 0.000 0.994 70 I CA -0.369 61.107 61.300 0.293 0.000 1.144 70 I CB 1.411 39.553 38.000 0.236 0.000 1.314 70 I HN 0.575 nan 8.210 nan 0.000 0.445 71 D N 5.005 125.574 120.400 0.281 0.000 2.325 71 D HA 0.116 4.550 4.640 -0.343 0.000 0.251 71 D C -0.049 176.380 176.300 0.216 0.000 1.196 71 D CA 0.207 54.358 54.000 0.252 0.000 0.866 71 D CB 1.084 42.030 40.800 0.244 0.000 1.101 71 D HN 0.303 nan 8.370 nan 0.000 0.476 72 N N 1.450 120.265 118.700 0.192 0.000 2.573 72 N HA 0.291 4.825 4.740 -0.343 0.000 0.262 72 N C -0.879 174.638 175.510 0.011 0.000 1.029 72 N CA -0.571 52.582 53.050 0.172 0.000 0.882 72 N CB 1.305 39.921 38.487 0.215 0.000 1.204 72 N HN 0.269 nan 8.380 nan 0.000 0.519 73 A N 3.534 126.281 122.820 -0.122 0.000 2.630 73 A HA 0.125 4.239 4.320 -0.343 0.000 0.290 73 A C 1.715 179.137 177.584 -0.269 0.000 1.267 73 A CA -0.351 51.447 52.037 -0.397 0.000 0.950 73 A CB -0.103 18.507 19.000 -0.649 0.000 1.144 73 A HN 0.689 nan 8.150 nan 0.000 0.527 74 K N 0.229 120.551 120.400 -0.130 0.000 2.059 74 K HA -0.139 3.975 4.320 -0.343 0.000 0.212 74 K C 0.874 177.398 176.600 -0.127 0.000 1.050 74 K CA 2.100 58.302 56.287 -0.141 0.000 0.927 74 K CB -0.075 32.272 32.500 -0.255 0.000 0.714 74 K HN 0.379 nan 8.250 nan 0.000 0.447 75 S N -0.345 115.288 115.700 -0.112 0.000 2.575 75 S HA 0.320 4.584 4.470 -0.343 0.000 0.237 75 S C 0.193 174.741 174.600 -0.086 0.000 0.975 75 S CA -0.099 58.058 58.200 -0.071 0.000 0.960 75 S CB 1.005 64.188 63.200 -0.028 0.000 0.822 75 S HN 0.740 nan 8.310 nan 0.000 0.472 76 G N 1.216 109.894 108.800 -0.204 0.000 2.501 76 G HA2 -0.130 3.624 3.960 -0.343 0.000 0.213 76 G HA3 -0.130 3.624 3.960 -0.343 0.000 0.213 76 G C -1.409 173.179 174.900 -0.521 0.000 1.158 76 G CA -0.825 44.117 45.100 -0.262 0.000 1.079 76 G HN 0.337 nan 8.290 nan 0.000 0.586 77 Y N -0.068 120.230 120.300 -0.003 0.000 2.482 77 Y HA 0.438 4.813 4.550 -0.291 0.000 0.334 77 Y C 1.096 176.921 175.900 -0.125 0.000 1.091 77 Y CA -0.576 57.476 58.100 -0.080 0.000 1.027 77 Y CB 1.019 39.430 38.460 -0.081 0.000 1.306 77 Y HN 0.857 nan 8.280 nan 0.000 0.446 78 W N 1.616 122.910 121.300 -0.010 0.000 2.392 78 W HA -0.056 4.393 4.660 -0.353 0.000 0.279 78 W C 0.662 177.128 176.519 -0.088 0.000 1.225 78 W CA 1.131 58.413 57.345 -0.104 0.000 1.233 78 W CB -0.370 28.918 29.460 -0.287 0.000 1.122 78 W HN 0.617 nan 8.180 nan 0.000 0.561 79 R N 0.743 120.695 120.500 -0.914 0.000 2.148 79 R HA -0.069 4.065 4.340 -0.343 0.000 0.223 79 R C 2.537 178.558 176.300 -0.465 0.000 1.088 79 R CA 1.404 56.922 56.100 -0.969 0.000 0.985 79 R CB -0.376 28.855 30.300 -1.781 0.000 0.880 79 R HN 0.165 nan 8.270 nan 0.000 0.451 80 R N 0.667 121.013 120.500 -0.257 0.000 2.200 80 R HA -0.067 4.067 4.340 -0.343 0.000 0.208 80 R C 0.658 176.936 176.300 -0.037 0.000 1.033 80 R CA 1.052 57.078 56.100 -0.125 0.000 1.000 80 R CB 0.211 30.555 30.300 0.072 0.000 0.906 80 R HN 0.063 nan 8.270 nan 0.000 0.462 81 D N 0.162 120.588 120.400 0.042 0.000 2.218 81 D HA -0.168 4.267 4.640 -0.343 0.000 0.204 81 D C 1.292 177.675 176.300 0.138 0.000 0.976 81 D CA 0.898 54.957 54.000 0.098 0.000 0.853 81 D CB -0.130 40.751 40.800 0.135 0.000 0.939 81 D HN 0.242 nan 8.370 nan 0.000 0.481 82 F N 0.754 120.677 119.950 -0.046 0.000 2.317 82 F HA 0.297 4.616 4.527 -0.347 0.000 0.293 82 F C 0.278 176.026 175.800 -0.087 0.000 1.085 82 F CA 0.405 58.377 58.000 -0.046 0.000 1.390 82 F CB 0.275 39.243 39.000 -0.053 0.000 1.077 82 F HN -0.152 nan 8.300 nan 0.000 0.517 83 A N 0.044 122.558 122.820 -0.509 0.000 2.605 83 A HA 0.348 4.462 4.320 -0.343 0.000 0.293 83 A C -0.059 177.074 177.584 -0.751 0.000 1.216 83 A CA -0.415 51.130 52.037 -0.818 0.000 0.742 83 A CB -1.134 17.231 19.000 -1.059 0.000 1.170 83 A HN 0.535 nan 8.150 nan 0.000 0.443 84 Y N 1.224 121.269 120.300 -0.426 0.000 2.403 84 Y HA -0.258 4.084 4.550 -0.347 0.000 0.291 84 Y C 1.369 177.073 175.900 -0.326 0.000 1.143 84 Y CA 1.922 59.861 58.100 -0.267 0.000 1.257 84 Y CB -0.812 37.571 38.460 -0.129 0.000 0.984 84 Y HN 0.727 nan 8.280 nan 0.000 0.550 85 Y N -1.992 117.647 120.300 -1.102 0.000 2.546 85 Y HA 0.111 4.458 4.550 -0.339 0.000 0.287 85 Y C 0.643 176.272 175.900 -0.451 0.000 1.158 85 Y CA -1.541 55.943 58.100 -1.026 0.000 1.307 85 Y CB -1.365 36.539 38.460 -0.927 0.000 1.036 85 Y HN 0.112 nan 8.280 nan 0.000 0.532 86 Y N 4.208 124.004 120.300 -0.840 0.000 2.721 86 Y HA 0.037 4.376 4.550 -0.351 0.000 0.329 86 Y C 1.007 176.638 175.900 -0.448 0.000 1.211 86 Y CA -0.116 57.647 58.100 -0.562 0.000 1.512 86 Y CB 0.178 38.261 38.460 -0.630 0.000 1.249 86 Y HN 0.377 nan 8.280 nan 0.000 0.549 87 K N 2.657 122.575 120.400 -0.803 0.000 3.274 87 K HA -0.312 3.802 4.320 -0.343 0.000 0.305 87 K C 0.967 177.363 176.600 -0.340 0.000 1.225 87 K CA 1.111 56.970 56.287 -0.713 0.000 0.904 87 K CB -0.483 31.331 32.500 -1.143 0.000 1.227 87 K HN 0.664 nan 8.250 nan 0.000 0.453 88 K N 0.585 120.842 120.400 -0.238 0.000 2.288 88 K HA -0.102 4.012 4.320 -0.343 0.000 0.201 88 K C 1.450 178.052 176.600 0.004 0.000 1.048 88 K CA 1.777 57.988 56.287 -0.127 0.000 0.956 88 K CB -0.220 32.093 32.500 -0.312 0.000 0.746 88 K HN 0.663 nan 8.250 nan 0.000 0.461 89 N N 0.499 119.193 118.700 -0.009 0.000 2.223 89 N HA -0.155 4.379 4.740 -0.343 0.000 0.185 89 N C 1.737 177.205 175.510 -0.071 0.000 1.016 89 N CA 0.676 53.721 53.050 -0.009 0.000 0.863 89 N CB -0.146 38.306 38.487 -0.058 0.000 0.983 89 N HN 0.069 nan 8.380 nan 0.000 0.429 90 R N 0.237 120.664 120.500 -0.121 0.000 2.066 90 R HA -0.015 4.119 4.340 -0.343 0.000 0.232 90 R C 2.650 178.868 176.300 -0.137 0.000 1.131 90 R CA 1.440 57.455 56.100 -0.141 0.000 0.955 90 R CB -0.751 29.458 30.300 -0.152 0.000 0.851 90 R HN 0.424 nan 8.270 nan 0.000 0.432 91 G N 1.692 110.441 108.800 -0.085 0.000 2.418 91 G HA2 -0.329 3.425 3.960 -0.343 0.000 0.217 91 G HA3 -0.329 3.425 3.960 -0.343 0.000 0.217 91 G C 1.472 176.340 174.900 -0.053 0.000 1.158 91 G CA 0.946 46.008 45.100 -0.063 0.000 0.771 91 G HN 0.202 nan 8.290 nan 0.000 0.545 92 K N 0.858 121.250 120.400 -0.013 0.000 2.032 92 K HA 0.066 4.180 4.320 -0.343 0.000 0.209 92 K C 2.751 179.330 176.600 -0.035 0.000 1.048 92 K CA 1.624 57.916 56.287 0.009 0.000 0.927 92 K CB -0.553 31.974 32.500 0.045 0.000 0.712 92 K HN 0.176 nan 8.250 nan 0.000 0.441 93 A N 0.872 123.648 122.820 -0.073 0.000 1.908 93 A HA -0.190 3.924 4.320 -0.343 0.000 0.218 93 A C 2.139 179.643 177.584 -0.134 0.000 1.181 93 A CA 1.901 53.885 52.037 -0.089 0.000 0.627 93 A CB -0.560 18.377 19.000 -0.106 0.000 0.818 93 A HN 0.377 nan 8.150 nan 0.000 0.445 94 R N -0.326 119.999 120.500 -0.292 0.000 2.120 94 R HA -0.112 4.022 4.340 -0.343 0.000 0.234 94 R C 2.058 178.252 176.300 -0.178 0.000 1.123 94 R CA 1.458 57.227 56.100 -0.553 0.000 0.975 94 R CB -0.278 29.454 30.300 -0.947 0.000 0.866 94 R HN 0.704 nan 8.270 nan 0.000 0.446 95 E N 0.560 120.721 120.200 -0.064 0.000 2.110 95 E HA -0.209 3.935 4.350 -0.343 0.000 0.193 95 E C 1.440 178.082 176.600 0.071 0.000 0.988 95 E CA 1.290 57.710 56.400 0.034 0.000 0.804 95 E CB 0.044 29.765 29.700 0.034 0.000 0.745 95 E HN 0.475 nan 8.360 nan 0.000 0.458 96 E N 0.633 120.865 120.200 0.054 0.000 2.442 96 E HA 0.034 4.178 4.350 -0.343 0.000 0.195 96 E C 0.542 177.211 176.600 0.115 0.000 1.030 96 E CA -0.166 56.276 56.400 0.070 0.000 0.869 96 E CB 0.447 30.172 29.700 0.041 0.000 0.857 96 E HN -0.086 nan 8.360 nan 0.000 0.505 97 S N 0.246 116.052 115.700 0.177 0.000 2.576 97 S HA 0.021 4.285 4.470 -0.343 0.000 0.276 97 S C 1.023 175.797 174.600 0.291 0.000 1.339 97 S CA -0.118 58.254 58.200 0.286 0.000 1.039 97 S CB 1.223 64.749 63.200 0.544 0.000 0.902 97 S HN 0.131 nan 8.310 nan 0.000 0.516 98 T N 4.005 118.706 114.554 0.245 0.000 3.144 98 T HA 0.128 4.272 4.350 -0.343 0.000 0.249 98 T C -0.053 174.778 174.700 0.219 0.000 1.089 98 T CA -0.456 61.760 62.100 0.194 0.000 0.989 98 T CB -0.296 68.649 68.868 0.128 0.000 0.992 98 T HN 0.580 nan 8.240 nan 0.000 0.540 99 W N 1.945 123.279 121.300 0.056 0.000 2.251 99 W HA 0.400 4.848 4.660 -0.353 0.000 0.329 99 W C -0.032 176.422 176.519 -0.109 0.000 1.234 99 W CA -1.018 56.257 57.345 -0.118 0.000 1.228 99 W CB 0.772 30.035 29.460 -0.328 0.000 1.135 99 W HN -0.003 nan 8.180 nan 0.000 0.576 100 D N 4.279 124.339 120.400 -0.567 0.000 2.688 100 D HA 0.001 4.435 4.640 -0.343 0.000 0.228 100 D C 0.744 176.802 176.300 -0.403 0.000 1.116 100 D CA 0.052 53.813 54.000 -0.397 0.000 1.023 100 D CB -0.478 40.060 40.800 -0.437 0.000 1.100 100 D HN 0.439 nan 8.370 nan 0.000 0.487 101 W N 0.975 122.273 121.300 -0.004 0.000 2.321 101 W HA -0.151 4.294 4.660 -0.359 0.000 0.306 101 W C 2.313 178.881 176.519 0.082 0.000 1.217 101 W CA 0.975 58.372 57.345 0.087 0.000 1.257 101 W CB -0.102 29.515 29.460 0.262 0.000 1.145 101 W HN 0.371 nan 8.180 nan 0.000 0.509 102 E N -0.079 120.336 120.200 0.358 0.000 2.051 102 E HA -0.175 3.969 4.350 -0.343 0.000 0.192 102 E C 2.455 179.167 176.600 0.187 0.000 0.991 102 E CA 1.618 58.203 56.400 0.307 0.000 0.799 102 E CB -0.672 29.155 29.700 0.212 0.000 0.748 102 E HN 0.255 nan 8.360 nan 0.000 0.449 103 G N -0.195 108.631 108.800 0.044 0.000 2.402 103 G HA2 -0.301 3.453 3.960 -0.343 0.000 0.216 103 G HA3 -0.301 3.453 3.960 -0.343 0.000 0.216 103 G C 1.368 176.238 174.900 -0.050 0.000 1.162 103 G CA 0.852 45.932 45.100 -0.033 0.000 0.777 103 G HN 0.385 nan 8.290 nan 0.000 0.539 104 Y N 0.868 121.025 120.300 -0.238 0.000 2.097 104 Y HA -0.121 4.225 4.550 -0.341 0.000 0.282 104 Y C 2.416 178.289 175.900 -0.044 0.000 1.152 104 Y CA 1.611 59.574 58.100 -0.229 0.000 1.136 104 Y CB -0.385 37.821 38.460 -0.422 0.000 0.975 104 Y HN 0.156 nan 8.280 nan 0.000 0.498 105 F N 0.743 120.783 119.950 0.149 0.000 2.102 105 F HA -0.139 4.225 4.527 -0.272 0.000 0.298 105 F C 2.642 178.460 175.800 0.030 0.000 1.105 105 F CA 1.779 59.812 58.000 0.055 0.000 1.239 105 F CB -1.150 38.019 39.000 0.281 0.000 0.991 105 F HN 0.188 nan 8.300 nan 0.000 0.474 106 E N 0.072 120.439 120.200 0.280 0.000 2.058 106 E HA -0.195 3.949 4.350 -0.343 0.000 0.194 106 E C 2.225 178.894 176.600 0.115 0.000 0.997 106 E CA 1.749 58.279 56.400 0.216 0.000 0.801 106 E CB -0.095 29.691 29.700 0.143 0.000 0.746 106 E HN 0.296 nan 8.360 nan 0.000 0.450 107 S N 0.260 115.964 115.700 0.006 0.000 2.368 107 S HA -0.161 4.103 4.470 -0.343 0.000 0.224 107 S C 2.159 176.724 174.600 -0.059 0.000 1.029 107 S CA 1.219 59.400 58.200 -0.032 0.000 0.988 107 S CB -0.253 62.899 63.200 -0.080 0.000 0.838 107 S HN 0.484 nan 8.310 nan 0.000 0.462 108 S N 1.801 117.376 115.700 -0.209 0.000 2.383 108 S HA -0.171 4.093 4.470 -0.343 0.000 0.227 108 S C 1.700 176.252 174.600 -0.080 0.000 1.026 108 S CA 0.978 59.044 58.200 -0.223 0.000 0.981 108 S CB -0.791 62.113 63.200 -0.493 0.000 0.818 108 S HN 0.552 nan 8.310 nan 0.000 0.472 109 H N 1.956 121.066 119.070 0.066 0.000 2.353 109 H HA 0.060 4.593 4.556 -0.038 0.000 0.300 109 H C 2.148 177.517 175.328 0.068 0.000 1.090 109 H CA 1.632 57.729 56.048 0.082 0.000 1.327 109 H CB -0.228 29.581 29.762 0.078 0.000 1.383 109 H HN 0.549 nan 8.280 nan 0.000 0.508 110 K N 0.245 120.747 120.400 0.170 0.000 2.026 110 K HA -0.073 4.041 4.320 -0.343 0.000 0.208 110 K C 2.328 178.997 176.600 0.115 0.000 1.048 110 K CA 1.194 57.552 56.287 0.120 0.000 0.929 110 K CB -0.040 32.517 32.500 0.096 0.000 0.713 110 K HN 0.005 nan 8.250 nan 0.000 0.439 111 V N 1.931 121.915 119.914 0.117 0.000 2.427 111 V HA -0.226 3.688 4.120 -0.343 0.000 0.248 111 V C 2.211 178.392 176.094 0.145 0.000 1.051 111 V CA 1.273 63.663 62.300 0.151 0.000 1.048 111 V CB -0.420 31.501 31.823 0.163 0.000 0.666 111 V HN 0.257 nan 8.190 nan 0.000 0.456 112 I N 0.481 121.137 120.570 0.142 0.000 2.264 112 I HA -0.213 3.751 4.170 -0.343 0.000 0.248 112 I C 2.232 178.408 176.117 0.099 0.000 1.111 112 I CA 1.607 62.995 61.300 0.146 0.000 1.382 112 I CB -1.320 36.783 38.000 0.172 0.000 1.060 112 I HN 0.346 nan 8.210 nan 0.000 0.418 113 D N 0.648 121.095 120.400 0.079 0.000 2.178 113 D HA -0.153 4.281 4.640 -0.343 0.000 0.202 113 D C 2.145 178.391 176.300 -0.091 0.000 0.974 113 D CA 0.902 54.907 54.000 0.009 0.000 0.841 113 D CB -0.075 40.734 40.800 0.016 0.000 0.953 113 D HN 0.462 nan 8.370 nan 0.000 0.478 114 E N 0.222 120.388 120.200 -0.057 0.000 2.106 114 E HA -0.090 4.054 4.350 -0.343 0.000 0.192 114 E C 2.331 178.769 176.600 -0.269 0.000 0.984 114 E CA 0.407 56.701 56.400 -0.177 0.000 0.806 114 E CB -0.045 29.652 29.700 -0.004 0.000 0.750 114 E HN 0.278 nan 8.360 nan 0.000 0.458 115 L N 0.956 122.138 121.223 -0.068 0.000 2.046 115 L HA -0.208 3.927 4.340 -0.343 0.000 0.208 115 L C 2.346 179.197 176.870 -0.032 0.000 1.077 115 L CA 1.305 56.147 54.840 0.003 0.000 0.747 115 L CB -0.431 41.703 42.059 0.126 0.000 0.896 115 L HN 0.040 nan 8.230 nan 0.000 0.432 116 K N 0.175 120.556 120.400 -0.033 0.000 2.147 116 K HA -0.107 4.007 4.320 -0.343 0.000 0.205 116 K C 2.203 178.666 176.600 -0.227 0.000 1.049 116 K CA 1.308 57.578 56.287 -0.027 0.000 0.936 116 K CB -0.194 32.294 32.500 -0.018 0.000 0.722 116 K HN 0.297 nan 8.250 nan 0.000 0.446 117 A N -0.005 122.556 122.820 -0.433 0.000 1.970 117 A HA -0.074 4.040 4.320 -0.343 0.000 0.216 117 A C 1.145 178.332 177.584 -0.661 0.000 1.170 117 A CA 1.080 52.694 52.037 -0.706 0.000 0.645 117 A CB -0.130 18.157 19.000 -1.188 0.000 0.816 117 A HN 0.289 nan 8.150 nan 0.000 0.447 118 Y N -2.592 117.553 120.300 -0.258 0.000 2.441 118 Y HA 0.399 4.744 4.550 -0.342 0.000 0.266 118 Y C 0.645 176.407 175.900 -0.231 0.000 1.093 118 Y CA -0.749 57.187 58.100 -0.274 0.000 1.246 118 Y CB 0.197 38.378 38.460 -0.465 0.000 1.262 118 Y HN 0.034 nan 8.280 nan 0.000 0.518 119 M N 2.366 121.917 119.600 -0.082 0.000 2.478 119 M HA 0.363 4.637 4.480 -0.343 0.000 0.327 119 M C -2.317 173.774 176.300 -0.349 0.000 1.187 119 M CA -2.324 52.866 55.300 -0.185 0.000 1.022 119 M CB 0.772 33.354 32.600 -0.030 0.000 1.629 119 M HN -0.179 nan 8.290 nan 0.000 0.461 120 P HA 0.213 nan 4.420 nan 0.000 0.228 120 P C -1.481 175.472 177.300 -0.579 0.000 1.764 120 P CA 0.196 62.988 63.100 -0.514 0.000 0.929 120 P CB -0.503 30.954 31.700 -0.405 0.000 1.675 121 Y N -0.417 119.893 120.300 0.018 0.000 2.524 121 Y HA 0.378 4.720 4.550 -0.346 0.000 0.344 121 Y C 0.957 176.774 175.900 -0.139 0.000 1.012 121 Y CA -2.050 56.023 58.100 -0.044 0.000 1.068 121 Y CB 1.003 39.435 38.460 -0.047 0.000 1.249 121 Y HN -0.176 nan 8.280 nan 0.000 0.468 122 I N 3.393 123.877 120.570 -0.144 0.000 2.379 122 I HA 0.107 4.071 4.170 -0.343 0.000 0.290 122 I C -0.304 175.575 176.117 -0.398 0.000 1.063 122 I CA -0.362 60.517 61.300 -0.702 0.000 1.351 122 I CB 0.285 37.964 38.000 -0.535 0.000 1.410 122 I HN 0.301 nan 8.210 nan 0.000 0.505 123 V N 7.819 127.504 119.914 -0.381 0.000 2.304 123 V HA 0.247 4.161 4.120 -0.343 0.000 0.269 123 V C 0.543 176.685 176.094 0.081 0.000 1.036 123 V CA -0.578 61.724 62.300 0.003 0.000 0.840 123 V CB 1.049 32.977 31.823 0.175 0.000 1.036 123 V HN 0.525 nan 8.190 nan 0.000 0.466 124 M N 4.378 123.932 119.600 -0.076 0.000 2.383 124 M HA 0.325 4.599 4.480 -0.343 0.000 0.337 124 M C -0.326 175.706 176.300 -0.446 0.000 1.422 124 M CA 0.121 55.194 55.300 -0.378 0.000 1.333 124 M CB -0.237 31.957 32.600 -0.676 0.000 1.488 124 M HN 0.720 nan 8.290 nan 0.000 0.454 125 D N 4.325 124.523 120.400 -0.337 0.000 2.575 125 D HA 0.589 5.023 4.640 -0.343 0.000 0.250 125 D C -1.452 174.721 176.300 -0.211 0.000 1.279 125 D CA -0.263 53.683 54.000 -0.090 0.000 0.925 125 D CB 1.070 41.919 40.800 0.082 0.000 1.261 125 D HN 0.516 nan 8.370 nan 0.000 0.567 126 I N 2.407 122.906 120.570 -0.118 0.000 2.534 126 I HA 0.239 4.203 4.170 -0.343 0.000 0.288 126 I C -0.487 175.643 176.117 0.021 0.000 1.077 126 I CA -1.140 60.026 61.300 -0.223 0.000 1.051 126 I CB 1.998 39.583 38.000 -0.692 0.000 1.234 126 I HN 0.331 nan 8.210 nan 0.000 0.425 127 D N 6.539 126.966 120.400 0.044 0.000 2.493 127 D HA 0.046 4.480 4.640 -0.343 0.000 0.240 127 D C 0.498 176.945 176.300 0.246 0.000 1.142 127 D CA 1.036 55.096 54.000 0.100 0.000 0.872 127 D CB 0.564 41.382 40.800 0.030 0.000 1.173 127 D HN 0.623 nan 8.370 nan 0.000 0.467 128 K N 0.938 121.449 120.400 0.185 0.000 3.548 128 K HA -0.232 3.882 4.320 -0.343 0.000 0.296 128 K C -0.678 176.122 176.600 0.334 0.000 1.324 128 K CA 0.678 57.076 56.287 0.186 0.000 0.976 128 K CB -1.670 30.955 32.500 0.207 0.000 1.294 128 K HN 0.390 nan 8.250 nan 0.000 0.464 129 Y N 1.666 122.057 120.300 0.152 0.000 2.409 129 Y HA 0.377 4.713 4.550 -0.358 0.000 0.339 129 Y C 0.638 176.604 175.900 0.109 0.000 1.033 129 Y CA -1.131 57.076 58.100 0.178 0.000 1.094 129 Y CB 1.185 39.673 38.460 0.046 0.000 1.210 129 Y HN -0.040 nan 8.280 nan 0.000 0.456 130 E N 0.804 121.136 120.200 0.220 0.000 2.248 130 E HA 0.506 4.650 4.350 -0.343 0.000 0.272 130 E C 0.272 176.953 176.600 0.136 0.000 1.008 130 E CA -0.399 56.125 56.400 0.206 0.000 0.856 130 E CB 1.727 31.565 29.700 0.230 0.000 1.120 130 E HN 0.806 nan 8.360 nan 0.000 0.397 131 A N 2.841 125.812 122.820 0.252 0.000 1.948 131 A HA -0.248 3.866 4.320 -0.343 0.000 0.220 131 A C 1.618 179.347 177.584 0.241 0.000 1.177 131 A CA 1.681 53.905 52.037 0.312 0.000 0.636 131 A CB -0.442 18.738 19.000 0.302 0.000 0.815 131 A HN 0.519 nan 8.150 nan 0.000 0.449 132 N N 0.459 119.300 118.700 0.235 0.000 2.381 132 N HA -0.086 4.448 4.740 -0.343 0.000 0.182 132 N C 0.990 176.515 175.510 0.025 0.000 1.025 132 N CA 1.284 54.482 53.050 0.247 0.000 0.888 132 N CB -0.313 38.357 38.487 0.306 0.000 0.965 132 N HN 0.481 nan 8.380 nan 0.000 0.438 133 D N -0.069 120.341 120.400 0.017 0.000 2.097 133 D HA -0.102 4.332 4.640 -0.343 0.000 0.197 133 D C 1.711 177.940 176.300 -0.120 0.000 0.984 133 D CA 1.023 54.993 54.000 -0.050 0.000 0.826 133 D CB -0.399 40.407 40.800 0.010 0.000 0.973 133 D HN 0.398 nan 8.370 nan 0.000 0.460 134 H N 0.596 119.702 119.070 0.060 0.000 2.319 134 H HA -0.030 4.315 4.556 -0.351 0.000 0.299 134 H C 2.531 177.792 175.328 -0.112 0.000 1.092 134 H CA 0.636 56.677 56.048 -0.012 0.000 1.302 134 H CB -0.390 29.390 29.762 0.030 0.000 1.373 134 H HN 0.203 nan 8.280 nan 0.000 0.497 135 I N 0.666 121.242 120.570 0.010 0.000 2.179 135 I HA -0.238 3.726 4.170 -0.343 0.000 0.242 135 I C 2.832 178.794 176.117 -0.258 0.000 1.088 135 I CA 1.053 62.267 61.300 -0.144 0.000 1.357 135 I CB -0.338 37.535 38.000 -0.213 0.000 1.051 135 I HN 0.164 nan 8.210 nan 0.000 0.409 136 A N 0.280 122.887 122.820 -0.356 0.000 1.902 136 A HA -0.143 3.971 4.320 -0.343 0.000 0.217 136 A C 2.418 179.813 177.584 -0.314 0.000 1.181 136 A CA 1.778 53.525 52.037 -0.483 0.000 0.623 136 A CB -0.920 17.500 19.000 -0.967 0.000 0.818 136 A HN 0.245 nan 8.150 nan 0.000 0.443 137 V N -0.068 119.693 119.914 -0.256 0.000 2.379 137 V HA -0.182 3.733 4.120 -0.343 0.000 0.245 137 V C 2.499 178.374 176.094 -0.365 0.000 1.044 137 V CA 1.739 63.899 62.300 -0.233 0.000 1.036 137 V CB -0.627 31.104 31.823 -0.152 0.000 0.664 137 V HN 0.545 nan 8.190 nan 0.000 0.453 138 L N -0.739 120.224 121.223 -0.435 0.000 2.156 138 L HA -0.074 4.060 4.340 -0.343 0.000 0.208 138 L C 2.441 178.836 176.870 -0.792 0.000 1.095 138 L CA 0.677 55.026 54.840 -0.820 0.000 0.770 138 L CB -0.554 41.007 42.059 -0.830 0.000 0.914 138 L HN 0.176 nan 8.230 nan 0.000 0.439 139 V N 0.443 120.080 119.914 -0.461 0.000 2.295 139 V HA -0.336 3.578 4.120 -0.343 0.000 0.246 139 V C 2.619 178.384 176.094 -0.548 0.000 1.049 139 V CA 2.040 64.116 62.300 -0.373 0.000 1.024 139 V CB -0.524 31.112 31.823 -0.312 0.000 0.648 139 V HN 0.459 nan 8.190 nan 0.000 0.447 140 K N 0.496 120.507 120.400 -0.648 0.000 2.032 140 K HA -0.284 3.830 4.320 -0.343 0.000 0.209 140 K C 2.301 178.700 176.600 -0.335 0.000 1.048 140 K CA 2.231 58.139 56.287 -0.632 0.000 0.927 140 K CB -0.238 32.064 32.500 -0.330 0.000 0.712 140 K HN 0.426 nan 8.250 nan 0.000 0.441 141 K N -0.457 119.723 120.400 -0.368 0.000 2.002 141 K HA -0.157 3.957 4.320 -0.343 0.000 0.209 141 K C 1.948 178.479 176.600 -0.115 0.000 1.048 141 K CA 1.735 57.849 56.287 -0.289 0.000 0.930 141 K CB -0.186 32.026 32.500 -0.479 0.000 0.714 141 K HN 0.072 nan 8.250 nan 0.000 0.438 142 F N 1.320 121.189 119.950 -0.135 0.000 2.206 142 F HA -0.080 4.241 4.527 -0.344 0.000 0.298 142 F C 2.786 178.629 175.800 0.071 0.000 1.090 142 F CA 1.147 59.125 58.000 -0.036 0.000 1.323 142 F CB -1.019 37.889 39.000 -0.154 0.000 1.028 142 F HN 0.216 nan 8.300 nan 0.000 0.492 143 S N 0.415 116.204 115.700 0.148 0.000 2.383 143 S HA -0.141 4.123 4.470 -0.343 0.000 0.227 143 S C 2.028 176.715 174.600 0.144 0.000 1.026 143 S CA 0.952 59.234 58.200 0.136 0.000 0.981 143 S CB -1.027 62.213 63.200 0.067 0.000 0.818 143 S HN 0.411 nan 8.310 nan 0.000 0.472 144 L N 1.060 122.350 121.223 0.112 0.000 2.141 144 L HA 0.005 4.139 4.340 -0.343 0.000 0.209 144 L C 2.450 179.383 176.870 0.105 0.000 1.094 144 L CA 1.412 56.317 54.840 0.109 0.000 0.763 144 L CB -0.623 41.486 42.059 0.084 0.000 0.908 144 L HN 0.403 nan 8.230 nan 0.000 0.437 145 E N -0.045 120.244 120.200 0.149 0.000 2.502 145 E HA 0.047 4.191 4.350 -0.343 0.000 0.194 145 E C 1.269 177.875 176.600 0.010 0.000 1.062 145 E CA 0.458 56.938 56.400 0.134 0.000 0.867 145 E CB 0.185 30.050 29.700 0.276 0.000 0.888 145 E HN 0.538 nan 8.360 nan 0.000 0.510 146 G N 1.717 110.540 108.800 0.039 0.000 2.132 146 G HA2 -0.223 3.531 3.960 -0.343 0.000 0.234 146 G HA3 -0.223 3.531 3.960 -0.343 0.000 0.234 146 G C -0.151 174.693 174.900 -0.093 0.000 0.989 146 G CA -0.339 44.741 45.100 -0.033 0.000 0.676 146 G HN 0.372 nan 8.290 nan 0.000 0.522 147 H N 0.906 120.010 119.070 0.057 0.000 2.548 147 H HA 0.295 4.646 4.556 -0.342 0.000 0.331 147 H C 0.656 176.028 175.328 0.073 0.000 1.093 147 H CA -0.045 56.020 56.048 0.029 0.000 1.367 147 H CB 0.942 30.684 29.762 -0.033 0.000 1.455 147 H HN 0.257 nan 8.280 nan 0.000 0.519 148 K N 3.001 123.513 120.400 0.187 0.000 2.326 148 K HA 0.291 4.405 4.320 -0.343 0.000 0.275 148 K C -0.034 176.766 176.600 0.334 0.000 1.018 148 K CA 0.076 56.500 56.287 0.227 0.000 0.962 148 K CB 0.760 33.364 32.500 0.173 0.000 0.953 148 K HN 0.398 nan 8.250 nan 0.000 0.475 149 I N 2.904 123.656 120.570 0.303 0.000 2.545 149 I HA 0.243 4.207 4.170 -0.343 0.000 0.292 149 I C -1.161 174.945 176.117 -0.018 0.000 1.040 149 I CA -1.085 60.318 61.300 0.171 0.000 1.068 149 I CB 1.719 39.788 38.000 0.116 0.000 1.251 149 I HN 0.327 nan 8.210 nan 0.000 0.424 150 L N 7.631 128.657 121.223 -0.328 0.000 2.325 150 L HA 0.610 4.744 4.340 -0.343 0.000 0.281 150 L C -0.962 175.790 176.870 -0.196 0.000 1.004 150 L CA -0.098 54.464 54.840 -0.462 0.000 0.823 150 L CB 1.218 42.602 42.059 -1.125 0.000 1.236 150 L HN 0.406 nan 8.230 nan 0.000 0.415 151 I N 6.352 126.870 120.570 -0.087 0.000 2.315 151 I HA 0.326 4.290 4.170 -0.343 0.000 0.291 151 I C -0.299 175.828 176.117 0.017 0.000 1.006 151 I CA -0.248 60.996 61.300 -0.094 0.000 1.265 151 I CB 1.116 38.983 38.000 -0.222 0.000 1.387 151 I HN 0.497 nan 8.210 nan 0.000 0.475 152 I N 5.840 126.431 120.570 0.035 0.000 2.291 152 I HA 0.249 4.213 4.170 -0.343 0.000 0.290 152 I C 0.095 176.287 176.117 0.124 0.000 1.050 152 I CA 0.126 61.499 61.300 0.121 0.000 1.245 152 I CB 1.047 39.130 38.000 0.138 0.000 1.405 152 I HN 0.501 nan 8.210 nan 0.000 0.478 153 S N 3.374 119.153 115.700 0.132 0.000 2.603 153 S HA 0.271 4.535 4.470 -0.343 0.000 0.274 153 S C 0.517 175.168 174.600 0.086 0.000 1.168 153 S CA -0.522 57.780 58.200 0.170 0.000 0.963 153 S CB 1.770 65.191 63.200 0.368 0.000 1.078 153 S HN 0.549 nan 8.310 nan 0.000 0.477 154 S N 2.707 118.414 115.700 0.012 0.000 2.368 154 S HA 0.010 4.274 4.470 -0.343 0.000 0.224 154 S C 0.601 175.189 174.600 -0.020 0.000 1.029 154 S CA 1.005 59.137 58.200 -0.112 0.000 0.988 154 S CB -0.101 62.972 63.200 -0.211 0.000 0.838 154 S HN 0.828 nan 8.310 nan 0.000 0.462 155 D N -0.176 120.250 120.400 0.044 0.000 2.539 155 D HA 0.184 4.618 4.640 -0.343 0.000 0.232 155 D C 0.548 176.875 176.300 0.045 0.000 1.256 155 D CA 0.002 54.048 54.000 0.076 0.000 0.810 155 D CB 0.658 41.496 40.800 0.064 0.000 1.090 155 D HN 0.290 nan 8.370 nan 0.000 0.519 156 G N 0.992 109.845 108.800 0.087 0.000 2.441 156 G HA2 0.100 3.854 3.960 -0.343 0.000 0.243 156 G HA3 0.100 3.854 3.960 -0.343 0.000 0.243 156 G C -0.227 174.548 174.900 -0.208 0.000 1.281 156 G CA 0.006 45.056 45.100 -0.083 0.000 0.854 156 G HN -0.113 nan 8.290 nan 0.000 0.560 157 D N 1.389 121.551 120.400 -0.397 0.000 2.396 157 D HA 0.268 4.702 4.640 -0.343 0.000 0.225 157 D C -0.311 175.734 176.300 -0.425 0.000 1.121 157 D CA -0.669 53.175 54.000 -0.260 0.000 0.853 157 D CB 0.441 41.144 40.800 -0.161 0.000 1.043 157 D HN 0.125 nan 8.370 nan 0.000 0.500 158 F N 1.417 121.486 119.950 0.198 0.000 2.708 158 F HA 0.086 4.405 4.527 -0.347 0.000 0.300 158 F C 2.257 178.215 175.800 0.263 0.000 1.118 158 F CA -0.223 57.952 58.000 0.291 0.000 1.307 158 F CB 0.229 39.382 39.000 0.256 0.000 0.986 158 F HN 0.327 nan 8.300 nan 0.000 0.522 159 T N -3.299 111.406 114.554 0.252 0.000 2.962 159 T HA -0.205 3.939 4.350 -0.343 0.000 0.270 159 T C 1.657 176.518 174.700 0.269 0.000 1.088 159 T CA 1.108 63.336 62.100 0.213 0.000 1.127 159 T CB -0.202 68.715 68.868 0.082 0.000 0.883 159 T HN 0.369 nan 8.240 nan 0.000 0.493 160 Q N 0.459 120.395 119.800 0.226 0.000 2.364 160 Q HA 0.116 4.250 4.340 -0.343 0.000 0.209 160 Q C 1.690 177.953 176.000 0.438 0.000 0.977 160 Q CA 0.799 56.754 55.803 0.253 0.000 0.885 160 Q CB -0.384 28.297 28.738 -0.094 0.000 0.941 160 Q HN 0.579 nan 8.270 nan 0.000 0.464 161 L N 0.212 121.745 121.223 0.515 0.000 2.627 161 L HA 0.019 4.153 4.340 -0.343 0.000 0.232 161 L C 1.647 178.734 176.870 0.361 0.000 1.150 161 L CA -0.007 55.158 54.840 0.541 0.000 0.917 161 L CB -0.512 41.866 42.059 0.533 0.000 1.104 161 L HN 0.359 nan 8.230 nan 0.000 0.445 162 H N 0.203 119.391 119.070 0.196 0.000 2.457 162 H HA -0.202 4.147 4.556 -0.344 0.000 0.297 162 H C 1.987 177.337 175.328 0.037 0.000 1.092 162 H CA 1.526 57.644 56.048 0.116 0.000 1.309 162 H CB -0.213 29.597 29.762 0.079 0.000 1.382 162 H HN 0.411 nan 8.280 nan 0.000 0.535 163 K N -0.088 119.938 120.400 -0.624 0.000 2.366 163 K HA -0.054 4.060 4.320 -0.343 0.000 0.198 163 K C -0.491 175.861 176.600 -0.414 0.000 1.044 163 K CA 0.237 56.167 56.287 -0.596 0.000 0.973 163 K CB 0.004 32.056 32.500 -0.746 0.000 0.767 163 K HN 0.290 nan 8.250 nan 0.000 0.475 164 Y N 3.039 123.327 120.300 -0.020 0.000 2.304 164 Y HA 0.255 4.599 4.550 -0.342 0.000 0.328 164 Y C -2.038 173.890 175.900 0.047 0.000 1.123 164 Y CA -3.077 55.038 58.100 0.025 0.000 1.218 164 Y CB 0.558 39.046 38.460 0.048 0.000 1.207 164 Y HN 0.045 nan 8.280 nan 0.000 0.495 165 P HA 0.096 nan 4.420 nan 0.000 0.278 165 P C -0.931 176.462 177.300 0.154 0.000 1.238 165 P CA -0.308 62.876 63.100 0.140 0.000 0.794 165 P CB 0.672 32.437 31.700 0.108 0.000 0.955 166 N N -1.152 117.623 118.700 0.126 0.000 2.756 166 N HA -0.098 4.436 4.740 -0.343 0.000 0.248 166 N C -0.956 174.647 175.510 0.154 0.000 1.062 166 N CA 0.213 53.340 53.050 0.127 0.000 0.696 166 N CB -1.311 37.249 38.487 0.121 0.000 0.946 166 N HN 0.153 nan 8.380 nan 0.000 0.548 167 V N 0.354 120.359 119.914 0.150 0.000 2.409 167 V HA 0.417 4.332 4.120 -0.343 0.000 0.291 167 V C 0.329 176.506 176.094 0.138 0.000 1.020 167 V CA -0.402 61.985 62.300 0.145 0.000 0.848 167 V CB 1.977 33.898 31.823 0.163 0.000 0.990 167 V HN 0.109 nan 8.190 nan 0.000 0.430 168 K N 3.168 123.645 120.400 0.129 0.000 2.340 168 K HA 0.700 4.814 4.320 -0.343 0.000 0.244 168 K C -0.972 175.775 176.600 0.245 0.000 0.973 168 K CA -0.834 55.562 56.287 0.181 0.000 0.828 168 K CB 2.663 35.257 32.500 0.157 0.000 1.226 168 K HN 0.681 nan 8.250 nan 0.000 0.437 169 Q N 1.889 121.926 119.800 0.395 0.000 2.323 169 Q HA 0.228 4.362 4.340 -0.343 0.000 0.271 169 Q C -1.885 174.408 176.000 0.488 0.000 1.048 169 Q CA -0.723 55.295 55.803 0.358 0.000 0.792 169 Q CB 1.682 30.595 28.738 0.293 0.000 1.280 169 Q HN 0.711 nan 8.270 nan 0.000 0.441 170 W N 3.646 124.992 121.300 0.077 0.000 2.529 170 W HA 0.497 4.951 4.660 -0.345 0.000 0.321 170 W C -1.376 175.094 176.519 -0.082 0.000 1.047 170 W CA -0.697 56.536 57.345 -0.188 0.000 1.216 170 W CB 2.150 31.349 29.460 -0.434 0.000 1.357 170 W HN 0.650 nan 8.180 nan 0.000 0.489 171 S N 7.380 122.546 115.700 -0.890 0.000 2.420 171 S HA 0.329 4.593 4.470 -0.343 0.000 0.313 171 S C -1.617 172.468 174.600 -0.859 0.000 1.079 171 S CA -1.613 56.214 58.200 -0.622 0.000 1.104 171 S CB 1.533 64.505 63.200 -0.379 0.000 0.969 171 S HN 0.347 nan 8.310 nan 0.000 0.471 172 P HA -0.084 nan 4.420 nan 0.000 0.216 172 P C 1.619 178.802 177.300 -0.194 0.000 1.153 172 P CA 0.873 63.927 63.100 -0.075 0.000 0.844 172 P CB 0.008 31.807 31.700 0.165 0.000 0.787 173 M N -1.074 118.321 119.600 -0.341 0.000 2.117 173 M HA -0.173 4.101 4.480 -0.343 0.000 0.262 173 M C 1.379 177.424 176.300 -0.425 0.000 1.065 173 M CA 1.864 56.901 55.300 -0.439 0.000 1.114 173 M CB -0.302 31.903 32.600 -0.658 0.000 1.361 173 M HN 0.027 nan 8.290 nan 0.000 0.408 174 H N 0.193 119.131 119.070 -0.219 0.000 2.551 174 H HA 0.210 4.560 4.556 -0.343 0.000 0.271 174 H C -0.060 175.097 175.328 -0.285 0.000 0.984 174 H CA 0.241 56.158 56.048 -0.217 0.000 1.164 174 H CB -0.039 29.601 29.762 -0.202 0.000 1.437 174 H HN 0.355 nan 8.280 nan 0.000 0.550 175 K N 1.701 121.896 120.400 -0.343 0.000 3.451 175 K HA -0.232 3.882 4.320 -0.343 0.000 0.273 175 K C -0.149 176.076 176.600 -0.626 0.000 0.944 175 K CA 0.715 56.769 56.287 -0.387 0.000 0.734 175 K CB -1.209 31.314 32.500 0.037 0.000 1.437 175 K HN 0.599 nan 8.250 nan 0.000 0.454 176 K N -1.417 118.258 120.400 -1.208 0.000 2.579 176 K HA 0.423 4.538 4.320 -0.343 0.000 0.284 176 K C -1.149 174.979 176.600 -0.786 0.000 0.990 176 K CA -1.192 54.669 56.287 -0.710 0.000 0.880 176 K CB 0.885 33.259 32.500 -0.209 0.000 1.488 176 K HN 0.046 nan 8.250 nan 0.000 0.425 177 W N 1.192 122.499 121.300 0.011 0.000 2.202 177 W HA 0.415 4.869 4.660 -0.343 0.000 0.332 177 W C -0.256 176.294 176.519 0.051 0.000 1.263 177 W CA -0.532 56.904 57.345 0.153 0.000 1.223 177 W CB 1.336 30.939 29.460 0.237 0.000 1.128 177 W HN 0.123 nan 8.180 nan 0.000 0.573 178 V N 4.157 124.280 119.914 0.347 0.000 2.495 178 V HA 0.242 4.156 4.120 -0.343 0.000 0.298 178 V C 0.220 176.459 176.094 0.241 0.000 1.031 178 V CA -1.682 60.750 62.300 0.221 0.000 0.871 178 V CB 1.396 33.325 31.823 0.176 0.000 0.988 178 V HN 0.284 nan 8.190 nan 0.000 0.432 179 K N 3.798 124.303 120.400 0.176 0.000 2.412 179 K HA 0.250 4.364 4.320 -0.343 0.000 0.281 179 K C 0.474 177.178 176.600 0.174 0.000 1.027 179 K CA -0.015 56.364 56.287 0.154 0.000 0.989 179 K CB 0.995 33.558 32.500 0.105 0.000 0.935 179 K HN 0.457 nan 8.250 nan 0.000 0.475 180 I N 1.925 122.607 120.570 0.187 0.000 2.947 180 I HA -0.041 3.923 4.170 -0.343 0.000 0.263 180 I C 0.458 176.694 176.117 0.198 0.000 1.130 180 I CA 0.694 62.127 61.300 0.221 0.000 1.448 180 I CB -0.147 37.999 38.000 0.243 0.000 1.222 180 I HN 0.385 nan 8.210 nan 0.000 0.453 181 K N 2.148 122.648 120.400 0.166 0.000 2.150 181 K HA 0.090 4.204 4.320 -0.343 0.000 0.261 181 K C 1.274 177.920 176.600 0.077 0.000 1.127 181 K CA -0.104 56.269 56.287 0.143 0.000 0.989 181 K CB 0.455 33.035 32.500 0.132 0.000 1.475 181 K HN 0.183 nan 8.250 nan 0.000 0.391 182 S N 1.113 116.835 115.700 0.037 0.000 2.470 182 S HA 0.043 4.307 4.470 -0.343 0.000 0.225 182 S C 1.569 176.162 174.600 -0.012 0.000 1.006 182 S CA 0.540 58.748 58.200 0.014 0.000 0.934 182 S CB 0.007 63.209 63.200 0.003 0.000 0.778 182 S HN 0.785 nan 8.310 nan 0.000 0.517 183 G N 1.035 109.810 108.800 -0.041 0.000 2.241 183 G HA2 -0.286 3.468 3.960 -0.343 0.000 0.244 183 G HA3 -0.286 3.468 3.960 -0.343 0.000 0.244 183 G C 0.719 175.579 174.900 -0.068 0.000 0.998 183 G CA 0.551 45.627 45.100 -0.041 0.000 0.621 183 G HN 1.607 nan 8.290 nan 0.000 0.519 184 S N -0.637 115.011 115.700 -0.085 0.000 2.941 184 S HA 0.726 4.990 4.470 -0.343 0.000 0.251 184 S C 1.731 176.259 174.600 -0.121 0.000 1.029 184 S CA 0.920 59.070 58.200 -0.084 0.000 1.062 184 S CB 0.822 63.992 63.200 -0.050 0.000 0.977 184 S HN 1.612 nan 8.310 nan 0.000 0.552 185 A N 2.532 125.220 122.820 -0.220 0.000 1.877 185 A HA -0.055 4.059 4.320 -0.343 0.000 0.216 185 A C 2.224 179.704 177.584 -0.175 0.000 1.186 185 A CA 1.378 53.266 52.037 -0.248 0.000 0.620 185 A CB -0.434 18.261 19.000 -0.508 0.000 0.822 185 A HN 0.477 nan 8.150 nan 0.000 0.443 186 E N -0.032 120.059 120.200 -0.181 0.000 2.072 186 E HA -0.117 4.027 4.350 -0.343 0.000 0.191 186 E C 2.005 178.589 176.600 -0.028 0.000 0.985 186 E CA 1.009 57.382 56.400 -0.045 0.000 0.801 186 E CB -0.417 29.287 29.700 0.006 0.000 0.750 186 E HN 0.729 nan 8.360 nan 0.000 0.452 187 I N 1.602 122.148 120.570 -0.040 0.000 2.226 187 I HA -0.252 3.712 4.170 -0.343 0.000 0.245 187 I C 1.814 177.914 176.117 -0.028 0.000 1.100 187 I CA 1.106 62.391 61.300 -0.024 0.000 1.374 187 I CB -0.205 37.780 38.000 -0.025 0.000 1.057 187 I HN -0.056 nan 8.210 nan 0.000 0.413 188 D N 0.097 120.470 120.400 -0.044 0.000 2.144 188 D HA -0.191 4.243 4.640 -0.343 0.000 0.200 188 D C 2.192 178.463 176.300 -0.048 0.000 0.978 188 D CA 1.086 55.059 54.000 -0.045 0.000 0.833 188 D CB -0.557 40.212 40.800 -0.052 0.000 0.961 188 D HN 0.387 nan 8.370 nan 0.000 0.470 189 C N 0.395 119.663 119.300 -0.054 0.000 2.432 189 C HA -0.105 4.149 4.460 -0.343 0.000 0.277 189 C C 2.580 177.547 174.990 -0.038 0.000 1.249 189 C CA 0.753 59.732 59.018 -0.064 0.000 1.725 189 C CB -0.894 26.809 27.740 -0.061 0.000 2.028 189 C HN 0.208 nan 8.230 nan 0.000 0.477 190 M N 0.933 120.528 119.600 -0.009 0.000 2.296 190 M HA -0.044 4.230 4.480 -0.343 0.000 0.265 190 M C 2.017 178.329 176.300 0.019 0.000 1.064 190 M CA 2.009 57.323 55.300 0.023 0.000 1.109 190 M CB -0.976 31.651 32.600 0.045 0.000 1.396 190 M HN 0.415 nan 8.290 nan 0.000 0.430 191 T N 0.333 114.887 114.554 0.001 0.000 2.746 191 T HA -0.144 4.000 4.350 -0.343 0.000 0.267 191 T C 1.770 176.472 174.700 0.002 0.000 1.039 191 T CA 1.642 63.743 62.100 0.001 0.000 1.142 191 T CB -0.107 68.755 68.868 -0.010 0.000 0.866 191 T HN 0.444 nan 8.240 nan 0.000 0.444 192 K N 0.497 120.890 120.400 -0.012 0.000 2.057 192 K HA 0.095 4.209 4.320 -0.343 0.000 0.206 192 K C 2.190 178.790 176.600 -0.000 0.000 1.050 192 K CA 0.979 57.260 56.287 -0.010 0.000 0.935 192 K CB -0.253 32.224 32.500 -0.037 0.000 0.715 192 K HN 0.304 nan 8.250 nan 0.000 0.439 193 I N 0.977 121.540 120.570 -0.012 0.000 2.226 193 I HA -0.287 3.678 4.170 -0.343 0.000 0.245 193 I C 2.063 178.202 176.117 0.036 0.000 1.100 193 I CA 1.330 62.619 61.300 -0.019 0.000 1.374 193 I CB -0.122 37.846 38.000 -0.052 0.000 1.057 193 I HN 0.110 nan 8.210 nan 0.000 0.413 194 L N -0.259 120.999 121.223 0.058 0.000 2.168 194 L HA -0.029 4.106 4.340 -0.343 0.000 0.203 194 L C 2.136 179.022 176.870 0.027 0.000 1.078 194 L CA 0.981 55.859 54.840 0.063 0.000 0.780 194 L CB -0.268 41.825 42.059 0.058 0.000 0.939 194 L HN 0.072 nan 8.230 nan 0.000 0.451 195 K N -0.074 120.341 120.400 0.025 0.000 2.367 195 K HA 0.275 4.390 4.320 -0.343 0.000 0.194 195 K C 0.615 177.252 176.600 0.063 0.000 1.027 195 K CA 0.465 56.767 56.287 0.024 0.000 1.075 195 K CB 0.824 33.338 32.500 0.023 0.000 0.845 195 K HN 0.305 nan 8.250 nan 0.000 0.529 196 G N 2.000 110.841 108.800 0.069 0.000 2.655 196 G HA2 -0.188 3.566 3.960 -0.343 0.000 0.680 196 G HA3 -0.188 3.566 3.960 -0.343 0.000 0.680 196 G C -1.575 173.382 174.900 0.094 0.000 1.302 196 G CA -0.568 44.606 45.100 0.123 0.000 0.872 196 G HN 0.186 nan 8.290 nan 0.000 0.540 197 D N -0.636 119.823 120.400 0.098 0.000 2.364 197 D HA 0.324 4.758 4.640 -0.343 0.000 0.251 197 D C 1.039 177.305 176.300 -0.056 0.000 1.282 197 D CA -0.369 53.635 54.000 0.006 0.000 0.927 197 D CB 0.925 41.719 40.800 -0.009 0.000 1.267 197 D HN 0.586 nan 8.370 nan 0.000 0.531 198 K N 2.462 122.764 120.400 -0.163 0.000 2.152 198 K HA -0.176 3.938 4.320 -0.343 0.000 0.206 198 K C 1.708 178.060 176.600 -0.412 0.000 1.048 198 K CA 1.405 57.383 56.287 -0.514 0.000 0.933 198 K CB 0.239 32.267 32.500 -0.787 0.000 0.721 198 K HN 0.318 nan 8.250 nan 0.000 0.447 199 K N -0.606 119.632 120.400 -0.269 0.000 2.280 199 K HA -0.121 3.993 4.320 -0.343 0.000 0.202 199 K C 0.328 176.785 176.600 -0.238 0.000 1.047 199 K CA 1.653 57.800 56.287 -0.232 0.000 0.942 199 K CB 0.159 32.555 32.500 -0.174 0.000 0.739 199 K HN 0.058 nan 8.250 nan 0.000 0.457 200 D N 0.420 120.681 120.400 -0.232 0.000 2.462 200 D HA 0.071 4.505 4.640 -0.343 0.000 0.221 200 D C -0.468 175.688 176.300 -0.241 0.000 1.173 200 D CA -0.126 53.676 54.000 -0.329 0.000 0.831 200 D CB 0.293 40.880 40.800 -0.354 0.000 1.001 200 D HN 0.138 nan 8.370 nan 0.000 0.499 201 N N -0.347 118.283 118.700 -0.117 0.000 2.782 201 N HA -0.153 4.381 4.740 -0.343 0.000 0.251 201 N C -0.781 174.948 175.510 0.364 0.000 1.101 201 N CA 0.309 53.427 53.050 0.113 0.000 0.764 201 N CB -1.266 37.299 38.487 0.130 0.000 1.122 201 N HN 0.052 nan 8.380 nan 0.000 0.561 202 V N 0.200 120.284 119.914 0.283 0.000 2.461 202 V HA 0.687 4.601 4.120 -0.343 0.000 0.275 202 V C 0.982 177.315 176.094 0.399 0.000 1.047 202 V CA -0.129 62.373 62.300 0.337 0.000 0.955 202 V CB 1.298 33.246 31.823 0.208 0.000 0.988 202 V HN 0.340 nan 8.190 nan 0.000 0.471 203 A N 3.900 126.871 122.820 0.252 0.000 2.281 203 A HA 0.716 4.830 4.320 -0.343 0.000 0.329 203 A C 0.430 178.014 177.584 -0.000 0.000 1.122 203 A CA -0.359 51.731 52.037 0.089 0.000 0.850 203 A CB 1.159 20.017 19.000 -0.237 0.000 1.207 203 A HN 0.835 nan 8.150 nan 0.000 0.495 204 S N -0.628 115.016 115.700 -0.094 0.000 2.566 204 S HA 0.098 4.362 4.470 -0.343 0.000 0.280 204 S C 1.298 175.825 174.600 -0.123 0.000 1.343 204 S CA 0.045 58.183 58.200 -0.104 0.000 1.036 204 S CB 0.352 63.449 63.200 -0.172 0.000 0.866 204 S HN 1.774 nan 8.310 nan 0.000 0.526 205 V N 2.191 122.069 119.914 -0.060 0.000 3.241 205 V HA 0.087 4.001 4.120 -0.343 0.000 0.269 205 V C 1.465 177.512 176.094 -0.078 0.000 1.151 205 V CA 1.380 63.655 62.300 -0.042 0.000 1.158 205 V CB -0.912 30.924 31.823 0.022 0.000 0.764 205 V HN 0.831 nan 8.190 nan 0.000 0.508 206 K N 0.935 121.258 120.400 -0.129 0.000 2.404 206 K HA 0.333 4.447 4.320 -0.343 0.000 0.194 206 K C 0.342 176.808 176.600 -0.222 0.000 1.023 206 K CA 0.549 56.748 56.287 -0.147 0.000 1.094 206 K CB 0.831 33.247 32.500 -0.141 0.000 0.841 206 K HN 0.671 nan 8.250 nan 0.000 0.523 207 V N -1.778 117.963 119.914 -0.289 0.000 3.158 207 V HA 0.445 4.359 4.120 -0.343 0.000 0.311 207 V C -0.452 175.512 176.094 -0.217 0.000 1.181 207 V CA -1.687 60.401 62.300 -0.354 0.000 1.054 207 V CB 1.587 32.922 31.823 -0.814 0.000 1.085 207 V HN 0.200 nan 8.190 nan 0.000 0.446 208 R N 0.685 121.106 120.500 -0.131 0.000 2.734 208 R HA 0.282 4.416 4.340 -0.343 0.000 0.266 208 R C 0.840 177.054 176.300 -0.143 0.000 1.044 208 R CA 0.436 56.489 56.100 -0.080 0.000 1.128 208 R CB 0.304 30.593 30.300 -0.019 0.000 1.010 208 R HN 0.753 nan 8.270 nan 0.000 0.461 209 S N 0.972 116.583 115.700 -0.147 0.000 2.374 209 S HA -0.180 4.084 4.470 -0.343 0.000 0.227 209 S C 0.811 174.929 174.600 -0.803 0.000 1.037 209 S CA 1.842 59.875 58.200 -0.279 0.000 1.024 209 S CB -0.346 62.808 63.200 -0.077 0.000 0.861 209 S HN 0.897 nan 8.310 nan 0.000 0.456 210 D N 0.325 120.368 120.400 -0.596 0.000 2.460 210 D HA 0.091 4.525 4.640 -0.343 0.000 0.229 210 D C 0.950 177.097 176.300 -0.255 0.000 1.170 210 D CA -0.424 53.164 54.000 -0.687 0.000 0.827 210 D CB -0.727 39.991 40.800 -0.137 0.000 0.973 210 D HN 0.299 nan 8.370 nan 0.000 0.496 211 F N 0.479 120.175 119.950 -0.424 0.000 2.087 211 F HA -0.163 4.158 4.527 -0.344 0.000 0.299 211 F C 1.399 177.008 175.800 -0.318 0.000 1.100 211 F CA 1.672 59.429 58.000 -0.405 0.000 1.226 211 F CB -0.258 38.378 39.000 -0.606 0.000 0.983 211 F HN 0.009 nan 8.300 nan 0.000 0.479 212 W N -1.591 119.700 121.300 -0.014 0.000 2.465 212 W HA -0.161 4.293 4.660 -0.344 0.000 0.268 212 W C 2.102 178.576 176.519 -0.074 0.000 1.242 212 W CA 0.417 57.720 57.345 -0.069 0.000 1.248 212 W CB -0.442 29.042 29.460 0.040 0.000 1.118 212 W HN 0.097 nan 8.180 nan 0.000 0.587 213 F N 0.411 120.371 119.950 0.016 0.000 2.569 213 F HA 0.010 4.333 4.527 -0.339 0.000 0.295 213 F C 2.190 177.975 175.800 -0.025 0.000 1.115 213 F CA 1.545 59.550 58.000 0.010 0.000 1.450 213 F CB -0.233 38.774 39.000 0.012 0.000 1.107 213 F HN -0.221 nan 8.300 nan 0.000 0.563 214 T N -2.458 112.013 114.554 -0.138 0.000 3.132 214 T HA 0.247 4.391 4.350 -0.343 0.000 0.274 214 T C 0.794 175.325 174.700 -0.282 0.000 1.011 214 T CA -0.487 61.498 62.100 -0.192 0.000 0.899 214 T CB -0.363 68.487 68.868 -0.031 0.000 1.089 214 T HN 0.019 nan 8.240 nan 0.000 0.543 215 R N 2.149 122.393 120.500 -0.427 0.000 2.537 215 R HA 0.280 4.414 4.340 -0.343 0.000 0.281 215 R C 0.298 176.410 176.300 -0.313 0.000 0.988 215 R CA 0.149 55.907 56.100 -0.570 0.000 1.077 215 R CB 0.311 30.201 30.300 -0.683 0.000 0.932 215 R HN 0.421 nan 8.270 nan 0.000 0.409 216 V N 0.871 120.638 119.914 -0.245 0.000 2.966 216 V HA 0.368 4.282 4.120 -0.343 0.000 0.317 216 V C -0.111 175.915 176.094 -0.112 0.000 1.070 216 V CA -0.944 61.269 62.300 -0.145 0.000 1.008 216 V CB 1.613 33.377 31.823 -0.098 0.000 1.070 216 V HN 0.751 nan 8.190 nan 0.000 0.457 217 E N 1.393 121.548 120.200 -0.075 0.000 2.452 217 E HA 0.393 4.537 4.350 -0.343 0.000 0.261 217 E C 1.186 177.767 176.600 -0.032 0.000 0.987 217 E CA 0.927 57.298 56.400 -0.049 0.000 0.926 217 E CB 0.479 30.157 29.700 -0.036 0.000 0.934 217 E HN 1.437 nan 8.360 nan 0.000 0.452 218 G N 2.749 111.541 108.800 -0.015 0.000 2.241 218 G HA2 -0.314 3.440 3.960 -0.343 0.000 0.244 218 G HA3 -0.314 3.440 3.960 -0.343 0.000 0.244 218 G C 0.112 175.023 174.900 0.018 0.000 0.998 218 G CA -0.014 45.087 45.100 0.002 0.000 0.621 218 G HN 0.565 nan 8.290 nan 0.000 0.519 219 E N 0.865 121.072 120.200 0.011 0.000 2.373 219 E HA 0.503 4.647 4.350 -0.343 0.000 0.267 219 E C 0.447 177.147 176.600 0.167 0.000 1.032 219 E CA -0.003 56.442 56.400 0.074 0.000 0.889 219 E CB 0.489 30.210 29.700 0.034 0.000 0.984 219 E HN 0.167 nan 8.360 nan 0.000 0.425 220 R N 0.847 121.450 120.500 0.171 0.000 2.808 220 R HA 0.379 4.513 4.340 -0.343 0.000 0.272 220 R C -0.879 175.371 176.300 -0.084 0.000 0.995 220 R CA -0.765 55.402 56.100 0.112 0.000 0.917 220 R CB 1.841 32.166 30.300 0.042 0.000 1.217 220 R HN 0.393 nan 8.270 nan 0.000 0.471 221 T N 3.674 118.112 114.554 -0.194 0.000 2.743 221 T HA 0.347 4.491 4.350 -0.343 0.000 0.293 221 T C -2.136 172.448 174.700 -0.193 0.000 0.945 221 T CA -1.108 60.762 62.100 -0.384 0.000 1.030 221 T CB 0.906 69.547 68.868 -0.379 0.000 0.912 221 T HN 0.166 nan 8.240 nan 0.000 0.483 222 P HA 0.163 nan 4.420 nan 0.000 0.268 222 P C -0.042 177.203 177.300 -0.092 0.000 1.205 222 P CA -0.410 62.622 63.100 -0.113 0.000 0.771 222 P CB 0.368 32.003 31.700 -0.110 0.000 0.858 223 S N 2.801 118.466 115.700 -0.058 0.000 2.593 223 S HA 0.401 4.665 4.470 -0.343 0.000 0.269 223 S C -0.030 174.545 174.600 -0.042 0.000 1.334 223 S CA -0.649 57.526 58.200 -0.042 0.000 1.015 223 S CB 0.482 63.666 63.200 -0.027 0.000 0.912 223 S HN 0.542 nan 8.310 nan 0.000 0.541 224 M N 1.427 121.008 119.600 -0.033 0.000 2.395 224 M HA 0.411 4.685 4.480 -0.343 0.000 0.307 224 M C -1.112 175.176 176.300 -0.020 0.000 1.091 224 M CA -0.765 54.518 55.300 -0.029 0.000 0.919 224 M CB 1.589 34.172 32.600 -0.028 0.000 1.662 224 M HN 0.541 nan 8.290 nan 0.000 0.440 225 K N 2.530 122.918 120.400 -0.020 0.000 2.412 225 K HA 0.121 4.235 4.320 -0.343 0.000 0.281 225 K C 0.748 177.340 176.600 -0.014 0.000 1.027 225 K CA 0.167 56.445 56.287 -0.016 0.000 0.989 225 K CB 0.887 33.377 32.500 -0.017 0.000 0.935 225 K HN 0.774 nan 8.250 nan 0.000 0.475 226 T N 0.999 115.546 114.554 -0.011 0.000 2.803 226 T HA -0.165 3.980 4.350 -0.343 0.000 0.269 226 T C 1.875 176.569 174.700 -0.010 0.000 1.052 226 T CA 2.079 64.173 62.100 -0.009 0.000 1.136 226 T CB -0.020 68.843 68.868 -0.009 0.000 0.864 226 T HN 0.736 nan 8.240 nan 0.000 0.467 227 S N 1.179 116.872 115.700 -0.011 0.000 2.399 227 S HA -0.014 4.250 4.470 -0.343 0.000 0.231 227 S C 2.037 176.630 174.600 -0.013 0.000 1.022 227 S CA 0.649 58.842 58.200 -0.011 0.000 0.983 227 S CB -0.686 62.507 63.200 -0.011 0.000 0.803 227 S HN 0.526 nan 8.310 nan 0.000 0.480 228 I N 1.323 121.884 120.570 -0.015 0.000 2.252 228 I HA -0.118 3.846 4.170 -0.343 0.000 0.245 228 I C 2.450 178.558 176.117 -0.015 0.000 1.102 228 I CA 0.993 62.282 61.300 -0.020 0.000 1.385 228 I CB -0.520 37.465 38.000 -0.025 0.000 1.064 228 I HN 0.218 nan 8.210 nan 0.000 0.414 229 V N 0.871 120.780 119.914 -0.008 0.000 2.287 229 V HA -0.296 3.618 4.120 -0.343 0.000 0.248 229 V C 2.337 178.433 176.094 0.003 0.000 1.053 229 V CA 1.988 64.289 62.300 0.002 0.000 1.027 229 V CB -0.733 31.091 31.823 0.002 0.000 0.646 229 V HN 0.444 nan 8.190 nan 0.000 0.447 230 E N 0.159 120.357 120.200 -0.002 0.000 2.072 230 E HA -0.158 3.986 4.350 -0.343 0.000 0.191 230 E C 2.353 178.953 176.600 0.001 0.000 0.985 230 E CA 1.211 57.611 56.400 -0.001 0.000 0.801 230 E CB -0.350 29.348 29.700 -0.004 0.000 0.750 230 E HN 0.598 nan 8.360 nan 0.000 0.452 231 A N 1.197 124.015 122.820 -0.004 0.000 1.902 231 A HA -0.181 3.933 4.320 -0.343 0.000 0.217 231 A C 2.153 179.736 177.584 -0.001 0.000 1.181 231 A CA 1.187 53.221 52.037 -0.005 0.000 0.623 231 A CB -0.547 18.445 19.000 -0.013 0.000 0.818 231 A HN 0.149 nan 8.150 nan 0.000 0.443 232 I N -0.543 120.025 120.570 -0.004 0.000 2.500 232 I HA -0.172 3.792 4.170 -0.343 0.000 0.252 232 I C 2.903 179.045 176.117 0.040 0.000 1.142 232 I CA 0.741 62.042 61.300 0.001 0.000 1.451 232 I CB -0.328 37.654 38.000 -0.030 0.000 1.093 232 I HN 0.348 nan 8.210 nan 0.000 0.430 233 A N 1.360 124.203 122.820 0.038 0.000 1.908 233 A HA -0.225 3.889 4.320 -0.343 0.000 0.218 233 A C 2.020 179.631 177.584 0.044 0.000 1.181 233 A CA 2.025 54.090 52.037 0.046 0.000 0.627 233 A CB -0.603 18.412 19.000 0.025 0.000 0.818 233 A HN 0.400 nan 8.150 nan 0.000 0.445 234 N N -0.301 118.417 118.700 0.030 0.000 2.270 234 N HA -0.023 4.511 4.740 -0.343 0.000 0.181 234 N C -0.218 175.313 175.510 0.035 0.000 1.016 234 N CA 1.288 54.355 53.050 0.029 0.000 0.870 234 N CB -0.005 38.492 38.487 0.017 0.000 0.979 234 N HN 0.509 nan 8.380 nan 0.000 0.431 235 D N -0.711 119.710 120.400 0.035 0.000 2.323 235 D HA 0.226 4.660 4.640 -0.343 0.000 0.242 235 D C 0.214 176.541 176.300 0.044 0.000 1.347 235 D CA -0.298 53.725 54.000 0.038 0.000 0.988 235 D CB 0.651 41.464 40.800 0.023 0.000 1.314 235 D HN -0.160 nan 8.370 nan 0.000 0.564 236 R N 1.383 121.929 120.500 0.078 0.000 2.237 236 R HA -0.034 4.100 4.340 -0.343 0.000 0.219 236 R C 1.268 177.618 176.300 0.083 0.000 1.080 236 R CA 0.594 56.759 56.100 0.109 0.000 0.995 236 R CB 0.351 30.771 30.300 0.200 0.000 0.875 236 R HN 0.473 nan 8.270 nan 0.000 0.462 237 E N 0.684 120.922 120.200 0.063 0.000 2.204 237 E HA -0.176 3.968 4.350 -0.343 0.000 0.195 237 E C 1.679 178.273 176.600 -0.009 0.000 0.990 237 E CA 0.787 57.210 56.400 0.039 0.000 0.821 237 E CB 0.107 29.825 29.700 0.029 0.000 0.750 237 E HN 0.319 nan 8.360 nan 0.000 0.477 238 Q N -0.240 119.550 119.800 -0.018 0.000 2.439 238 Q HA -0.051 4.083 4.340 -0.343 0.000 0.211 238 Q C 1.933 177.879 176.000 -0.090 0.000 0.978 238 Q CA 0.733 56.508 55.803 -0.047 0.000 0.897 238 Q CB -0.208 28.510 28.738 -0.034 0.000 0.956 238 Q HN 0.233 nan 8.270 nan 0.000 0.483 239 A N 1.192 123.936 122.820 -0.126 0.000 1.972 239 A HA -0.183 3.931 4.320 -0.343 0.000 0.219 239 A C 1.933 179.434 177.584 -0.138 0.000 1.169 239 A CA 1.313 53.208 52.037 -0.236 0.000 0.635 239 A CB -0.188 18.452 19.000 -0.599 0.000 0.810 239 A HN 0.248 nan 8.150 nan 0.000 0.446 240 K N -0.654 119.637 120.400 -0.182 0.000 2.486 240 K HA 0.115 4.229 4.320 -0.343 0.000 0.194 240 K C 1.251 177.739 176.600 -0.188 0.000 1.033 240 K CA 0.788 56.879 56.287 -0.326 0.000 1.004 240 K CB 0.178 32.458 32.500 -0.367 0.000 0.798 240 K HN 0.370 nan 8.250 nan 0.000 0.495 241 V N 0.351 120.191 119.914 -0.123 0.000 2.922 241 V HA 0.001 3.915 4.120 -0.343 0.000 0.242 241 V C 1.601 177.653 176.094 -0.069 0.000 1.094 241 V CA 0.756 63.005 62.300 -0.085 0.000 1.106 241 V CB 0.094 31.878 31.823 -0.065 0.000 0.799 241 V HN 0.195 nan 8.190 nan 0.000 0.474 242 L N -0.374 120.806 121.223 -0.071 0.000 2.590 242 L HA 0.336 4.470 4.340 -0.343 0.000 0.227 242 L C 0.280 177.118 176.870 -0.052 0.000 1.099 242 L CA 0.374 55.180 54.840 -0.057 0.000 0.872 242 L CB 0.294 42.319 42.059 -0.056 0.000 1.088 242 L HN 0.196 nan 8.230 nan 0.000 0.479 243 L N -0.125 121.065 121.223 -0.056 0.000 2.331 243 L HA 0.375 4.509 4.340 -0.343 0.000 0.275 243 L C 0.693 177.555 176.870 -0.013 0.000 1.022 243 L CA -0.631 54.193 54.840 -0.027 0.000 0.812 243 L CB 1.784 43.838 42.059 -0.009 0.000 1.257 243 L HN 0.062 nan 8.230 nan 0.000 0.435 244 T N -2.706 111.848 114.554 0.001 0.000 2.748 244 T HA 0.007 4.151 4.350 -0.343 0.000 0.304 244 T C 0.965 175.694 174.700 0.048 0.000 1.041 244 T CA -0.244 61.861 62.100 0.008 0.000 1.033 244 T CB 1.068 69.938 68.868 0.004 0.000 0.995 244 T HN 0.786 nan 8.240 nan 0.000 0.536 245 E N 0.083 120.308 120.200 0.041 0.000 2.058 245 E HA -0.195 3.949 4.350 -0.343 0.000 0.194 245 E C 2.276 178.950 176.600 0.123 0.000 0.997 245 E CA 1.505 57.955 56.400 0.084 0.000 0.801 245 E CB -0.411 29.319 29.700 0.050 0.000 0.746 245 E HN 0.721 nan 8.360 nan 0.000 0.450 246 S N -0.165 115.577 115.700 0.071 0.000 2.368 246 S HA -0.193 4.071 4.470 -0.343 0.000 0.225 246 S C 1.744 176.382 174.600 0.062 0.000 1.030 246 S CA 1.561 59.796 58.200 0.058 0.000 0.999 246 S CB -0.241 62.973 63.200 0.024 0.000 0.844 246 S HN 0.328 nan 8.310 nan 0.000 0.459 247 E N -0.766 119.469 120.200 0.060 0.000 2.106 247 E HA -0.138 4.006 4.350 -0.343 0.000 0.192 247 E C 1.809 178.473 176.600 0.106 0.000 0.984 247 E CA 1.364 57.797 56.400 0.054 0.000 0.806 247 E CB -0.297 29.420 29.700 0.028 0.000 0.750 247 E HN 0.762 nan 8.360 nan 0.000 0.458 248 Y N 2.069 122.382 120.300 0.022 0.000 2.242 248 Y HA -0.179 4.166 4.550 -0.342 0.000 0.291 248 Y C 1.780 177.769 175.900 0.149 0.000 1.137 248 Y CA 1.369 59.504 58.100 0.058 0.000 1.181 248 Y CB -0.026 38.438 38.460 0.006 0.000 0.989 248 Y HN -0.023 nan 8.280 nan 0.000 0.527 249 N N 0.211 118.962 118.700 0.085 0.000 2.166 249 N HA -0.145 4.389 4.740 -0.343 0.000 0.186 249 N C 1.822 177.328 175.510 -0.007 0.000 1.019 249 N CA 1.142 54.204 53.050 0.021 0.000 0.856 249 N CB -0.267 38.274 38.487 0.089 0.000 0.993 249 N HN 0.343 nan 8.380 nan 0.000 0.426 250 R N 0.243 120.755 120.500 0.021 0.000 2.092 250 R HA -0.093 4.041 4.340 -0.343 0.000 0.231 250 R C 2.024 178.333 176.300 0.015 0.000 1.119 250 R CA 0.568 56.679 56.100 0.018 0.000 0.970 250 R CB -0.982 29.323 30.300 0.009 0.000 0.864 250 R HN 0.419 nan 8.270 nan 0.000 0.440 251 Y N 2.318 122.533 120.300 -0.141 0.000 2.165 251 Y HA -0.233 4.112 4.550 -0.342 0.000 0.286 251 Y C 1.994 177.755 175.900 -0.232 0.000 1.155 251 Y CA 1.652 59.646 58.100 -0.177 0.000 1.164 251 Y CB -0.076 38.261 38.460 -0.204 0.000 0.978 251 Y HN -0.098 nan 8.280 nan 0.000 0.513 252 K N 0.186 120.398 120.400 -0.314 0.000 2.057 252 K HA -0.204 3.910 4.320 -0.343 0.000 0.207 252 K C 1.967 178.452 176.600 -0.191 0.000 1.049 252 K CA 1.959 58.030 56.287 -0.360 0.000 0.931 252 K CB -0.223 32.137 32.500 -0.234 0.000 0.714 252 K HN 0.517 nan 8.250 nan 0.000 0.440 253 E N 0.798 120.995 120.200 -0.004 0.000 2.051 253 E HA -0.161 3.983 4.350 -0.343 0.000 0.192 253 E C 1.762 178.445 176.600 0.138 0.000 0.991 253 E CA 1.164 57.708 56.400 0.240 0.000 0.799 253 E CB -0.151 29.651 29.700 0.170 0.000 0.748 253 E HN 0.364 nan 8.360 nan 0.000 0.449 254 N N 0.483 119.168 118.700 -0.025 0.000 2.309 254 N HA -0.106 4.428 4.740 -0.343 0.000 0.182 254 N C 1.918 177.320 175.510 -0.180 0.000 1.018 254 N CA 0.283 53.302 53.050 -0.053 0.000 0.876 254 N CB -0.001 38.455 38.487 -0.052 0.000 0.972 254 N HN 0.079 nan 8.380 nan 0.000 0.434 255 L N 0.682 121.664 121.223 -0.401 0.000 2.012 255 L HA -0.182 3.952 4.340 -0.343 0.000 0.210 255 L C 2.190 178.854 176.870 -0.344 0.000 1.073 255 L CA 1.033 55.510 54.840 -0.606 0.000 0.748 255 L CB -0.413 40.940 42.059 -1.177 0.000 0.891 255 L HN 0.058 nan 8.230 nan 0.000 0.431 256 V N -0.107 119.681 119.914 -0.210 0.000 2.490 256 V HA -0.269 3.645 4.120 -0.343 0.000 0.250 256 V C 2.258 178.340 176.094 -0.020 0.000 1.061 256 V CA 1.481 63.738 62.300 -0.070 0.000 1.064 256 V CB -0.401 31.225 31.823 -0.328 0.000 0.670 256 V HN 0.376 nan 8.190 nan 0.000 0.461 257 L N -1.006 120.198 121.223 -0.031 0.000 2.240 257 L HA -0.017 4.117 4.340 -0.343 0.000 0.211 257 L C 2.099 178.938 176.870 -0.052 0.000 1.106 257 L CA 0.865 55.641 54.840 -0.107 0.000 0.793 257 L CB -0.197 41.846 42.059 -0.026 0.000 0.927 257 L HN 0.277 nan 8.230 nan 0.000 0.446 258 I N -1.895 118.651 120.570 -0.040 0.000 3.565 258 I HA 0.090 4.054 4.170 -0.343 0.000 0.287 258 I C 0.708 176.778 176.117 -0.078 0.000 1.193 258 I CA 0.386 61.654 61.300 -0.053 0.000 1.402 258 I CB -0.206 37.745 38.000 -0.083 0.000 1.284 258 I HN 0.039 nan 8.210 nan 0.000 0.454 259 D N 1.310 121.686 120.400 -0.041 0.000 2.295 259 D HA 0.079 4.513 4.640 -0.343 0.000 0.248 259 D C 0.866 177.305 176.300 0.231 0.000 1.154 259 D CA -0.312 53.695 54.000 0.011 0.000 0.857 259 D CB 1.229 42.051 40.800 0.037 0.000 1.117 259 D HN -0.150 nan 8.370 nan 0.000 0.468 260 F N 1.670 121.723 119.950 0.172 0.000 2.250 260 F HA -0.118 4.203 4.527 -0.344 0.000 0.301 260 F C 1.989 177.876 175.800 0.146 0.000 1.077 260 F CA 0.548 58.649 58.000 0.169 0.000 1.348 260 F CB -0.343 38.763 39.000 0.177 0.000 1.040 260 F HN 0.414 nan 8.300 nan 0.000 0.509 261 D N -1.778 118.826 120.400 0.340 0.000 2.371 261 D HA -0.136 4.298 4.640 -0.343 0.000 0.221 261 D C 1.100 177.382 176.300 -0.030 0.000 0.986 261 D CA 0.860 54.948 54.000 0.147 0.000 0.899 261 D CB -0.189 40.673 40.800 0.104 0.000 0.902 261 D HN 0.321 nan 8.370 nan 0.000 0.530 262 Y N 0.221 120.561 120.300 0.066 0.000 2.555 262 Y HA 0.285 4.628 4.550 -0.345 0.000 0.259 262 Y C 0.800 176.706 175.900 0.009 0.000 1.179 262 Y CA -0.515 57.589 58.100 0.007 0.000 1.230 262 Y CB 0.099 38.539 38.460 -0.032 0.000 1.146 262 Y HN -0.185 nan 8.280 nan 0.000 0.526 263 I N 3.309 123.950 120.570 0.118 0.000 2.668 263 I HA 0.007 3.971 4.170 -0.343 0.000 0.285 263 I C -1.978 174.005 176.117 -0.224 0.000 1.168 263 I CA -1.601 59.667 61.300 -0.053 0.000 1.424 263 I CB 0.325 38.295 38.000 -0.050 0.000 1.377 263 I HN -0.050 nan 8.210 nan 0.000 0.560 264 P HA 0.009 nan 4.420 nan 0.000 0.269 264 P C 0.175 177.313 177.300 -0.269 0.000 1.215 264 P CA -0.169 62.746 63.100 -0.308 0.000 0.780 264 P CB 0.532 32.012 31.700 -0.366 0.000 0.898 265 D N 1.498 121.790 120.400 -0.180 0.000 2.133 265 D HA -0.195 4.239 4.640 -0.343 0.000 0.195 265 D C 1.543 177.764 176.300 -0.131 0.000 0.997 265 D CA 1.439 55.358 54.000 -0.136 0.000 0.840 265 D CB -0.518 40.225 40.800 -0.096 0.000 0.947 265 D HN 0.530 nan 8.370 nan 0.000 0.452 266 N N 1.304 119.920 118.700 -0.140 0.000 2.166 266 N HA -0.167 4.367 4.740 -0.343 0.000 0.186 266 N C 1.839 177.278 175.510 -0.119 0.000 1.019 266 N CA 0.752 53.739 53.050 -0.105 0.000 0.856 266 N CB -0.469 37.967 38.487 -0.085 0.000 0.993 266 N HN 0.163 nan 8.380 nan 0.000 0.426 267 I N 1.910 122.318 120.570 -0.270 0.000 2.142 267 I HA -0.131 3.833 4.170 -0.343 0.000 0.240 267 I C 2.748 178.788 176.117 -0.129 0.000 1.078 267 I CA 1.133 62.228 61.300 -0.342 0.000 1.343 267 I CB -1.680 35.720 38.000 -0.999 0.000 1.046 267 I HN 0.211 nan 8.210 nan 0.000 0.405 268 A N 0.407 123.121 122.820 -0.177 0.000 1.908 268 A HA -0.190 3.924 4.320 -0.343 0.000 0.218 268 A C 2.595 180.156 177.584 -0.039 0.000 1.181 268 A CA 2.238 54.217 52.037 -0.097 0.000 0.627 268 A CB -0.851 18.081 19.000 -0.115 0.000 0.818 268 A HN 0.434 nan 8.150 nan 0.000 0.445 269 S N 0.569 116.245 115.700 -0.039 0.000 2.368 269 S HA -0.169 4.095 4.470 -0.343 0.000 0.225 269 S C 1.908 176.528 174.600 0.032 0.000 1.030 269 S CA 1.371 59.567 58.200 -0.007 0.000 0.999 269 S CB -0.491 62.700 63.200 -0.015 0.000 0.844 269 S HN 0.667 nan 8.310 nan 0.000 0.459 270 N N 1.580 120.309 118.700 0.049 0.000 2.104 270 N HA -0.008 4.526 4.740 -0.343 0.000 0.190 270 N C 1.646 177.214 175.510 0.096 0.000 1.024 270 N CA 1.048 54.143 53.050 0.074 0.000 0.853 270 N CB -0.503 38.042 38.487 0.098 0.000 1.008 270 N HN 0.393 nan 8.380 nan 0.000 0.424 271 I N 0.263 120.903 120.570 0.118 0.000 2.179 271 I HA -0.214 3.750 4.170 -0.343 0.000 0.242 271 I C 2.064 178.283 176.117 0.170 0.000 1.088 271 I CA 0.788 62.182 61.300 0.157 0.000 1.357 271 I CB -0.224 37.882 38.000 0.176 0.000 1.051 271 I HN -0.079 nan 8.210 nan 0.000 0.409 272 V N 1.065 121.034 119.914 0.093 0.000 2.358 272 V HA -0.278 3.636 4.120 -0.343 0.000 0.246 272 V C 1.941 178.131 176.094 0.160 0.000 1.047 272 V CA 2.258 64.610 62.300 0.087 0.000 1.035 272 V CB -0.960 30.870 31.823 0.012 0.000 0.658 272 V HN 0.477 nan 8.190 nan 0.000 0.452 273 N N -0.992 117.785 118.700 0.128 0.000 2.166 273 N HA -0.225 4.309 4.740 -0.343 0.000 0.186 273 N C 1.929 177.525 175.510 0.142 0.000 1.019 273 N CA 1.485 54.602 53.050 0.113 0.000 0.856 273 N CB -0.264 38.268 38.487 0.075 0.000 0.993 273 N HN 0.599 nan 8.380 nan 0.000 0.426 274 Y N 0.624 120.961 120.300 0.061 0.000 2.181 274 Y HA -0.281 4.066 4.550 -0.338 0.000 0.288 274 Y C 2.302 178.277 175.900 0.126 0.000 1.146 274 Y CA 1.352 59.492 58.100 0.066 0.000 1.164 274 Y CB -0.459 38.020 38.460 0.032 0.000 0.982 274 Y HN 0.107 nan 8.280 nan 0.000 0.515 275 Y N 1.157 121.593 120.300 0.226 0.000 2.114 275 Y HA -0.275 4.067 4.550 -0.346 0.000 0.284 275 Y C 2.204 178.148 175.900 0.074 0.000 1.143 275 Y CA 2.250 60.431 58.100 0.134 0.000 1.135 275 Y CB -0.673 37.852 38.460 0.108 0.000 0.980 275 Y HN 0.132 nan 8.280 nan 0.000 0.499 276 N N -0.242 118.550 118.700 0.153 0.000 2.223 276 N HA -0.145 4.389 4.740 -0.343 0.000 0.185 276 N C 1.842 177.321 175.510 -0.052 0.000 1.016 276 N CA 1.568 54.652 53.050 0.057 0.000 0.863 276 N CB -0.577 37.979 38.487 0.114 0.000 0.983 276 N HN 0.501 nan 8.380 nan 0.000 0.429 277 S N -1.110 114.547 115.700 -0.072 0.000 2.575 277 S HA 0.024 4.288 4.470 -0.343 0.000 0.215 277 S C 0.496 174.977 174.600 -0.197 0.000 0.966 277 S CA -0.585 57.542 58.200 -0.122 0.000 0.911 277 S CB -0.588 62.541 63.200 -0.118 0.000 0.780 277 S HN 0.268 nan 8.310 nan 0.000 0.514 278 Y N 3.575 123.658 120.300 -0.361 0.000 2.717 278 Y HA 0.148 4.489 4.550 -0.349 0.000 0.330 278 Y C 0.594 176.320 175.900 -0.290 0.000 1.217 278 Y CA 0.019 57.872 58.100 -0.412 0.000 1.506 278 Y CB 0.506 38.701 38.460 -0.442 0.000 1.268 278 Y HN 0.105 nan 8.280 nan 0.000 0.561 279 K N 8.027 128.005 120.400 -0.704 0.000 2.219 279 K HA 0.177 4.291 4.320 -0.343 0.000 0.280 279 K C -1.279 175.078 176.600 -0.404 0.000 1.104 279 K CA -0.654 55.359 56.287 -0.456 0.000 0.925 279 K CB -0.007 32.239 32.500 -0.422 0.000 1.261 279 K HN 0.659 nan 8.250 nan 0.000 0.445 280 L N 6.810 127.968 121.223 -0.108 0.000 2.410 280 L HA 0.244 4.378 4.340 -0.343 0.000 0.273 280 L C -2.266 174.557 176.870 -0.077 0.000 1.144 280 L CA -1.436 53.409 54.840 0.008 0.000 0.863 280 L CB 0.471 42.548 42.059 0.032 0.000 1.140 280 L HN 0.517 nan 8.230 nan 0.000 0.463 281 P HA 0.180 nan 4.420 nan 0.000 0.268 281 P C -2.506 174.748 177.300 -0.076 0.000 1.205 281 P CA -0.775 62.268 63.100 -0.095 0.000 0.771 281 P CB -0.145 31.496 31.700 -0.098 0.000 0.858 282 P HA 0.120 nan 4.420 nan 0.000 0.266 282 P C 0.917 178.184 177.300 -0.055 0.000 1.195 282 P CA 0.050 63.119 63.100 -0.052 0.000 0.768 282 P CB 0.575 32.252 31.700 -0.039 0.000 0.838 283 R N 1.984 122.449 120.500 -0.058 0.000 2.193 283 R HA -0.085 4.049 4.340 -0.343 0.000 0.229 283 R C 2.241 178.506 176.300 -0.058 0.000 1.110 283 R CA 1.435 57.494 56.100 -0.067 0.000 0.988 283 R CB -0.833 29.433 30.300 -0.056 0.000 0.871 283 R HN 0.681 nan 8.270 nan 0.000 0.458 284 G N 1.040 109.817 108.800 -0.038 0.000 2.479 284 G HA2 -0.228 3.526 3.960 -0.343 0.000 0.220 284 G HA3 -0.228 3.526 3.960 -0.343 0.000 0.220 284 G C 1.231 176.129 174.900 -0.005 0.000 1.115 284 G CA 0.389 45.477 45.100 -0.019 0.000 0.757 284 G HN 0.206 nan 8.290 nan 0.000 0.560 285 K N 0.040 120.431 120.400 -0.015 0.000 2.365 285 K HA 0.109 4.223 4.320 -0.343 0.000 0.199 285 K C 2.272 178.832 176.600 -0.066 0.000 1.045 285 K CA 0.204 56.497 56.287 0.009 0.000 0.962 285 K CB -0.046 32.510 32.500 0.094 0.000 0.759 285 K HN 0.421 nan 8.250 nan 0.000 0.469 286 I N 0.066 120.548 120.570 -0.147 0.000 2.142 286 I HA -0.319 3.645 4.170 -0.343 0.000 0.240 286 I C 2.448 178.262 176.117 -0.505 0.000 1.078 286 I CA 1.343 62.408 61.300 -0.391 0.000 1.343 286 I CB -0.502 37.207 38.000 -0.485 0.000 1.046 286 I HN 0.037 nan 8.210 nan 0.000 0.405 287 Y N 2.153 122.238 120.300 -0.357 0.000 2.128 287 Y HA -0.341 4.004 4.550 -0.342 0.000 0.284 287 Y C 2.890 178.698 175.900 -0.155 0.000 1.154 287 Y CA 1.902 59.862 58.100 -0.234 0.000 1.149 287 Y CB -0.438 37.950 38.460 -0.120 0.000 0.976 287 Y HN 0.270 nan 8.280 nan 0.000 0.505 288 S N -0.816 114.808 115.700 -0.127 0.000 2.402 288 S HA -0.252 4.012 4.470 -0.343 0.000 0.229 288 S C 1.982 176.417 174.600 -0.275 0.000 1.021 288 S CA 1.086 59.164 58.200 -0.203 0.000 0.974 288 S CB -1.347 61.821 63.200 -0.054 0.000 0.800 288 S HN 0.642 nan 8.310 nan 0.000 0.484 289 Y N 2.055 122.066 120.300 -0.481 0.000 2.145 289 Y HA 0.004 4.348 4.550 -0.343 0.000 0.286 289 Y C 1.811 177.601 175.900 -0.182 0.000 1.145 289 Y CA 0.737 58.507 58.100 -0.550 0.000 1.148 289 Y CB -0.894 37.225 38.460 -0.569 0.000 0.981 289 Y HN 0.220 nan 8.280 nan 0.000 0.507 290 F N -0.482 119.163 119.950 -0.508 0.000 2.134 290 F HA -0.183 4.137 4.527 -0.346 0.000 0.299 290 F C 2.614 178.130 175.800 -0.473 0.000 1.097 290 F CA 1.136 58.797 58.000 -0.565 0.000 1.264 290 F CB -1.417 37.336 39.000 -0.412 0.000 1.001 290 F HN -0.052 nan 8.300 nan 0.000 0.479 291 V N 0.183 119.898 119.914 -0.331 0.000 2.295 291 V HA -0.300 3.614 4.120 -0.343 0.000 0.246 291 V C 2.472 178.438 176.094 -0.214 0.000 1.049 291 V CA 2.147 64.252 62.300 -0.326 0.000 1.024 291 V CB -0.700 30.840 31.823 -0.470 0.000 0.648 291 V HN 0.239 nan 8.190 nan 0.000 0.447 292 K N 0.602 120.881 120.400 -0.202 0.000 2.097 292 K HA -0.124 3.990 4.320 -0.343 0.000 0.206 292 K C 1.815 178.344 176.600 -0.117 0.000 1.049 292 K CA 1.634 57.843 56.287 -0.131 0.000 0.933 292 K CB -0.276 32.157 32.500 -0.111 0.000 0.717 292 K HN 0.443 nan 8.250 nan 0.000 0.442 293 A N -0.048 122.660 122.820 -0.187 0.000 2.251 293 A HA 0.253 4.367 4.320 -0.343 0.000 0.209 293 A C 1.160 178.627 177.584 -0.195 0.000 1.187 293 A CA 0.565 52.484 52.037 -0.196 0.000 0.823 293 A CB -0.295 18.490 19.000 -0.359 0.000 0.846 293 A HN 0.543 nan 8.150 nan 0.000 0.486 294 G N -0.579 108.118 108.800 -0.173 0.000 2.176 294 G HA2 -0.217 3.537 3.960 -0.343 0.000 0.252 294 G HA3 -0.217 3.537 3.960 -0.343 0.000 0.252 294 G C 0.130 174.948 174.900 -0.136 0.000 1.024 294 G CA 0.293 45.319 45.100 -0.123 0.000 0.755 294 G HN 0.533 nan 8.290 nan 0.000 0.507 295 L N 1.968 123.050 121.223 -0.234 0.000 2.480 295 L HA 0.257 4.391 4.340 -0.343 0.000 0.243 295 L C 2.079 178.847 176.870 -0.169 0.000 1.315 295 L CA 0.234 54.906 54.840 -0.281 0.000 1.231 295 L CB 0.200 41.883 42.059 -0.625 0.000 1.444 295 L HN 0.390 nan 8.230 nan 0.000 0.409 296 S N -0.482 115.173 115.700 -0.074 0.000 2.423 296 S HA -0.146 4.118 4.470 -0.343 0.000 0.231 296 S C 1.717 176.319 174.600 0.004 0.000 1.014 296 S CA 0.583 58.767 58.200 -0.027 0.000 0.965 296 S CB -0.006 63.188 63.200 -0.010 0.000 0.785 296 S HN 0.557 nan 8.310 nan 0.000 0.495 297 K N 0.901 121.301 120.400 -0.001 0.000 2.167 297 K HA 0.252 4.366 4.320 -0.343 0.000 0.203 297 K C 1.884 178.509 176.600 0.042 0.000 1.052 297 K CA 0.863 57.166 56.287 0.027 0.000 0.956 297 K CB -0.278 32.241 32.500 0.032 0.000 0.735 297 K HN 0.344 nan 8.250 nan 0.000 0.451 298 L N 0.557 121.761 121.223 -0.032 0.000 2.341 298 L HA -0.061 4.073 4.340 -0.343 0.000 0.214 298 L C 1.931 178.936 176.870 0.226 0.000 1.115 298 L CA 0.747 55.585 54.840 -0.003 0.000 0.820 298 L CB -0.421 41.338 42.059 -0.500 0.000 0.944 298 L HN 0.162 nan 8.230 nan 0.000 0.452 299 T N -0.070 114.607 114.554 0.205 0.000 2.849 299 T HA -0.133 4.011 4.350 -0.343 0.000 0.270 299 T C 1.575 176.443 174.700 0.279 0.000 1.066 299 T CA 1.099 63.395 62.100 0.326 0.000 1.130 299 T CB -0.211 68.795 68.868 0.229 0.000 0.864 299 T HN 0.314 nan 8.240 nan 0.000 0.481 300 N N 0.842 119.664 118.700 0.204 0.000 2.512 300 N HA 0.047 4.581 4.740 -0.343 0.000 0.183 300 N C 1.053 176.676 175.510 0.187 0.000 1.073 300 N CA 0.435 53.584 53.050 0.165 0.000 0.911 300 N CB 0.134 38.691 38.487 0.116 0.000 0.964 300 N HN 0.229 nan 8.380 nan 0.000 0.447 301 S N 0.266 116.130 115.700 0.273 0.000 2.663 301 S HA 0.277 4.541 4.470 -0.343 0.000 0.243 301 S C 1.602 176.474 174.600 0.453 0.000 1.009 301 S CA -0.469 57.916 58.200 0.308 0.000 0.988 301 S CB 0.535 63.924 63.200 0.316 0.000 0.896 301 S HN 0.139 nan 8.310 nan 0.000 0.502 302 I N 3.534 124.345 120.570 0.401 0.000 2.194 302 I HA -0.247 3.717 4.170 -0.343 0.000 0.246 302 I C 2.499 178.804 176.117 0.313 0.000 1.093 302 I CA 1.414 62.930 61.300 0.360 0.000 1.355 302 I CB -1.228 36.877 38.000 0.175 0.000 1.046 302 I HN 0.493 nan 8.210 nan 0.000 0.413 303 N N 1.611 120.432 118.700 0.201 0.000 2.364 303 N HA -0.236 4.298 4.740 -0.343 0.000 0.183 303 N C 1.282 176.867 175.510 0.125 0.000 1.022 303 N CA 1.160 54.289 53.050 0.133 0.000 0.883 303 N CB -0.609 37.928 38.487 0.083 0.000 0.965 303 N HN 0.529 nan 8.380 nan 0.000 0.438 304 E N -1.065 119.215 120.200 0.134 0.000 2.482 304 E HA 0.091 4.235 4.350 -0.343 0.000 0.196 304 E C -0.281 176.249 176.600 -0.116 0.000 1.047 304 E CA 0.157 56.544 56.400 -0.022 0.000 0.869 304 E CB 0.049 29.684 29.700 -0.108 0.000 0.836 304 E HN 0.293 nan 8.360 nan 0.000 0.520 305 F N 0.000 120.049 119.950 0.164 0.000 2.286 305 F HA 0.000 4.320 4.527 -0.344 0.000 0.279 305 F CA 0.000 58.140 58.000 0.234 0.000 1.383 305 F CB 0.000 39.158 39.000 0.263 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574