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 1f28_1_A DATA FIRST_RESID 3 DATA SEQUENCE NAEEQQYLNL VQYIINHGED RPDRTGTGTL SVFAPSPLKF SLRNKTFPLL DATA SEQUENCE TTKRVFIRGV IEELLWFIRG ETDSLKLREK NIHIWDANGS REYLDSIGLT DATA SEQUENCE KRQEGDLGPI YGFQWRHFGA EYIDCKTNYI GQGVDQLANI IQKIRTSPYD DATA SEQUENCE RRLILSAWNP ADLEKMALPP CHMFCQFYVH IPSNNHRPEL SCQLYQRSCD DATA SEQUENCE MGLGVPFNIA SYALLTCMIA HVCDLDPGDF IHVMGDCHIY KDHIEALQQQ DATA SEQUENCE LTRSPRPFPT LSLNRSITDI EDFTLDDFNI QNYHPYETIK MKMSI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.418 175.510 -0.153 0.000 1.280 3 N CA 0.000 52.879 53.050 -0.285 0.000 0.885 3 N CB 0.000 38.379 38.487 -0.181 0.000 1.341 4 A N 1.338 124.094 122.820 -0.106 0.000 1.972 4 A HA -0.051 4.261 4.320 -0.013 0.000 0.219 4 A C 1.768 179.310 177.584 -0.071 0.000 1.169 4 A CA 1.826 53.822 52.037 -0.069 0.000 0.635 4 A CB -0.513 18.452 19.000 -0.059 0.000 0.810 4 A HN 0.609 nan 8.150 nan 0.000 0.446 5 E N -0.803 119.352 120.200 -0.075 0.000 2.072 5 E HA -0.199 4.143 4.350 -0.013 0.000 0.191 5 E C 2.015 178.673 176.600 0.097 0.000 0.985 5 E CA 1.218 57.591 56.400 -0.045 0.000 0.801 5 E CB -0.094 29.694 29.700 0.146 0.000 0.750 5 E HN 0.831 nan 8.360 nan 0.000 0.452 6 E N 0.704 120.953 120.200 0.082 0.000 2.204 6 E HA -0.234 4.108 4.350 -0.013 0.000 0.194 6 E C 2.037 178.743 176.600 0.176 0.000 0.989 6 E CA 0.696 57.227 56.400 0.219 0.000 0.824 6 E CB 0.149 29.860 29.700 0.019 0.000 0.756 6 E HN 0.002 nan 8.360 nan 0.000 0.477 7 Q N 0.692 120.529 119.800 0.060 0.000 2.224 7 Q HA -0.173 4.159 4.340 -0.013 0.000 0.203 7 Q C 1.796 177.825 176.000 0.048 0.000 0.970 7 Q CA 1.607 57.437 55.803 0.046 0.000 0.865 7 Q CB 0.037 28.772 28.738 -0.005 0.000 0.922 7 Q HN 0.423 nan 8.270 nan 0.000 0.445 8 Q N -1.437 118.382 119.800 0.031 0.000 2.061 8 Q HA -0.222 4.110 4.340 -0.013 0.000 0.204 8 Q C 1.760 177.793 176.000 0.056 0.000 0.984 8 Q CA 1.770 57.566 55.803 -0.011 0.000 0.846 8 Q CB -0.408 28.271 28.738 -0.098 0.000 0.902 8 Q HN 0.553 nan 8.270 nan 0.000 0.421 9 Y N 1.277 121.607 120.300 0.050 0.000 2.145 9 Y HA -0.229 4.312 4.550 -0.014 0.000 0.286 9 Y C 1.820 177.749 175.900 0.048 0.000 1.145 9 Y CA 1.454 59.602 58.100 0.081 0.000 1.148 9 Y CB -0.171 38.391 38.460 0.170 0.000 0.981 9 Y HN -0.000 nan 8.280 nan 0.000 0.507 10 L N 0.236 121.548 121.223 0.149 0.000 2.046 10 L HA -0.260 4.072 4.340 -0.013 0.000 0.208 10 L C 2.138 178.978 176.870 -0.051 0.000 1.077 10 L CA 1.440 56.299 54.840 0.031 0.000 0.747 10 L CB -0.751 41.376 42.059 0.112 0.000 0.896 10 L HN 0.293 nan 8.230 nan 0.000 0.432 11 N N 0.172 118.857 118.700 -0.024 0.000 2.223 11 N HA -0.169 4.563 4.740 -0.013 0.000 0.185 11 N C 1.760 177.251 175.510 -0.032 0.000 1.016 11 N CA 1.025 54.061 53.050 -0.023 0.000 0.863 11 N CB -0.292 38.178 38.487 -0.030 0.000 0.983 11 N HN 0.167 nan 8.380 nan 0.000 0.429 12 L N 0.852 122.016 121.223 -0.098 0.000 2.056 12 L HA -0.018 4.314 4.340 -0.013 0.000 0.207 12 L C 2.024 178.837 176.870 -0.095 0.000 1.078 12 L CA 1.187 55.966 54.840 -0.102 0.000 0.749 12 L CB -0.723 41.236 42.059 -0.168 0.000 0.901 12 L HN -0.130 nan 8.230 nan 0.000 0.433 13 V N -0.302 119.469 119.914 -0.238 0.000 2.287 13 V HA -0.342 3.769 4.120 -0.013 0.000 0.248 13 V C 2.665 178.724 176.094 -0.058 0.000 1.053 13 V CA 2.024 64.204 62.300 -0.199 0.000 1.027 13 V CB -0.662 30.991 31.823 -0.283 0.000 0.646 13 V HN 0.562 nan 8.190 nan 0.000 0.447 14 Q N -0.817 118.967 119.800 -0.028 0.000 2.124 14 Q HA -0.231 4.101 4.340 -0.013 0.000 0.202 14 Q C 2.014 178.050 176.000 0.060 0.000 0.977 14 Q CA 2.004 57.816 55.803 0.016 0.000 0.850 14 Q CB -0.646 28.105 28.738 0.023 0.000 0.901 14 Q HN 0.746 nan 8.270 nan 0.000 0.429 15 Y N -0.147 120.141 120.300 -0.020 0.000 2.224 15 Y HA -0.143 4.398 4.550 -0.014 0.000 0.289 15 Y C 1.647 177.584 175.900 0.063 0.000 1.146 15 Y CA 1.673 59.783 58.100 0.015 0.000 1.182 15 Y CB -0.023 38.393 38.460 -0.073 0.000 0.983 15 Y HN 0.155 nan 8.280 nan 0.000 0.524 16 I N -0.507 120.117 120.570 0.090 0.000 2.286 16 I HA -0.284 3.878 4.170 -0.013 0.000 0.245 16 I C 2.204 178.300 176.117 -0.035 0.000 1.104 16 I CA 1.188 62.506 61.300 0.030 0.000 1.397 16 I CB -0.356 37.671 38.000 0.046 0.000 1.072 16 I HN 0.196 nan 8.210 nan 0.000 0.417 17 I N 1.079 121.634 120.570 -0.026 0.000 2.208 17 I HA -0.313 3.849 4.170 -0.013 0.000 0.245 17 I C 1.798 177.868 176.117 -0.078 0.000 1.097 17 I CA 1.831 63.111 61.300 -0.034 0.000 1.363 17 I CB -0.405 37.584 38.000 -0.017 0.000 1.051 17 I HN 0.306 nan 8.210 nan 0.000 0.413 18 N N -1.091 117.548 118.700 -0.102 0.000 2.409 18 N HA -0.049 4.683 4.740 -0.013 0.000 0.174 18 N C 1.015 176.254 175.510 -0.451 0.000 1.037 18 N CA 0.730 53.654 53.050 -0.210 0.000 0.898 18 N CB 0.181 38.591 38.487 -0.128 0.000 1.010 18 N HN 0.360 nan 8.380 nan 0.000 0.445 19 H N -1.987 116.826 119.070 -0.429 0.000 3.398 19 H HA 0.364 4.911 4.556 -0.014 0.000 0.260 19 H C 0.619 175.798 175.328 -0.248 0.000 1.189 19 H CA -0.442 55.358 56.048 -0.412 0.000 1.145 19 H CB 0.275 29.590 29.762 -0.744 0.000 1.599 19 H HN -0.016 nan 8.280 nan 0.000 0.615 20 G N 0.804 109.554 108.800 -0.083 0.000 2.441 20 G HA2 0.099 4.051 3.960 -0.013 0.000 0.243 20 G HA3 0.099 4.051 3.960 -0.013 0.000 0.243 20 G C -0.105 174.790 174.900 -0.008 0.000 1.281 20 G CA -0.425 44.671 45.100 -0.007 0.000 0.854 20 G HN 0.333 nan 8.290 nan 0.000 0.560 21 E N 0.797 121.007 120.200 0.017 0.000 2.344 21 E HA -0.000 4.342 4.350 -0.013 0.000 0.270 21 E C -0.268 176.324 176.600 -0.013 0.000 1.021 21 E CA -0.098 56.304 56.400 0.003 0.000 0.887 21 E CB 1.064 30.773 29.700 0.015 0.000 0.997 21 E HN 0.464 nan 8.360 nan 0.000 0.429 22 D N 3.502 123.889 120.400 -0.022 0.000 2.317 22 D HA 0.084 4.716 4.640 -0.013 0.000 0.252 22 D C -0.674 175.609 176.300 -0.030 0.000 1.174 22 D CA -0.165 53.818 54.000 -0.027 0.000 0.866 22 D CB 0.458 41.242 40.800 -0.026 0.000 1.127 22 D HN 0.437 nan 8.370 nan 0.000 0.467 23 R N 2.078 122.553 120.500 -0.041 0.000 2.626 23 R HA 0.557 4.889 4.340 -0.013 0.000 0.274 23 R C -2.992 173.277 176.300 -0.052 0.000 1.031 23 R CA -1.745 54.328 56.100 -0.045 0.000 0.898 23 R CB 0.906 31.176 30.300 -0.051 0.000 1.222 23 R HN 0.062 nan 8.270 nan 0.000 0.455 24 P HA 0.019 nan 4.420 nan 0.000 0.265 24 P C -1.035 176.243 177.300 -0.036 0.000 1.187 24 P CA 0.284 63.369 63.100 -0.025 0.000 0.766 24 P CB 0.553 32.244 31.700 -0.015 0.000 0.820 25 D N -0.208 120.182 120.400 -0.016 0.000 2.374 25 D HA 0.241 4.873 4.640 -0.013 0.000 0.239 25 D C 1.181 177.499 176.300 0.029 0.000 0.991 25 D CA -0.781 53.213 54.000 -0.010 0.000 0.960 25 D CB 1.241 42.053 40.800 0.020 0.000 1.284 25 D HN 0.220 nan 8.370 nan 0.000 0.512 26 R N -0.472 120.056 120.500 0.046 0.000 2.090 26 R HA -0.069 4.263 4.340 -0.013 0.000 0.228 26 R C 1.355 177.702 176.300 0.078 0.000 1.110 26 R CA 1.788 57.926 56.100 0.063 0.000 0.973 26 R CB -0.956 29.391 30.300 0.079 0.000 0.869 26 R HN 0.462 nan 8.270 nan 0.000 0.440 27 T N -3.276 111.338 114.554 0.099 0.000 3.098 27 T HA 0.163 4.505 4.350 -0.013 0.000 0.266 27 T C 1.580 176.317 174.700 0.061 0.000 1.145 27 T CA 0.744 62.893 62.100 0.083 0.000 1.092 27 T CB 0.021 68.935 68.868 0.077 0.000 0.908 27 T HN 0.611 nan 8.240 nan 0.000 0.526 28 G N 0.575 109.412 108.800 0.061 0.000 2.299 28 G HA2 -0.277 3.674 3.960 -0.013 0.000 0.237 28 G HA3 -0.277 3.674 3.960 -0.013 0.000 0.237 28 G C 0.401 175.329 174.900 0.046 0.000 1.027 28 G CA 0.232 45.357 45.100 0.043 0.000 0.619 28 G HN 0.766 nan 8.290 nan 0.000 0.513 29 T N 1.170 115.766 114.554 0.071 0.000 2.766 29 T HA 0.535 4.877 4.350 -0.013 0.000 0.295 29 T C 1.033 175.785 174.700 0.087 0.000 1.024 29 T CA 0.372 62.522 62.100 0.084 0.000 1.018 29 T CB 1.416 70.356 68.868 0.120 0.000 1.002 29 T HN 1.121 nan 8.240 nan 0.000 0.532 30 G N 0.135 108.973 108.800 0.064 0.000 2.488 30 G HA2 0.625 4.577 3.960 -0.013 0.000 0.318 30 G HA3 0.625 4.577 3.960 -0.013 0.000 0.318 30 G C -0.436 174.458 174.900 -0.011 0.000 1.188 30 G CA -0.587 44.523 45.100 0.017 0.000 0.944 30 G HN 0.933 nan 8.290 nan 0.000 0.495 31 T N -2.245 112.262 114.554 -0.078 0.000 2.868 31 T HA 0.623 4.965 4.350 -0.013 0.000 0.306 31 T C -0.864 173.790 174.700 -0.076 0.000 1.224 31 T CA -0.823 61.194 62.100 -0.139 0.000 1.012 31 T CB 1.413 70.078 68.868 -0.339 0.000 1.221 31 T HN 0.374 nan 8.240 nan 0.000 0.499 32 L N 2.051 123.248 121.223 -0.042 0.000 2.307 32 L HA 0.779 5.111 4.340 -0.013 0.000 0.284 32 L C 0.070 176.952 176.870 0.020 0.000 1.023 32 L CA -0.746 54.086 54.840 -0.013 0.000 0.810 32 L CB 1.814 43.869 42.059 -0.006 0.000 1.231 32 L HN 0.940 nan 8.230 nan 0.000 0.423 33 S N 2.700 118.419 115.700 0.032 0.000 2.546 33 S HA 0.820 5.282 4.470 -0.013 0.000 0.274 33 S C -1.281 173.381 174.600 0.102 0.000 1.121 33 S CA -0.507 57.741 58.200 0.080 0.000 0.887 33 S CB 2.093 65.327 63.200 0.056 0.000 1.094 33 S HN 0.249 nan 8.310 nan 0.000 0.474 34 V N 3.829 123.825 119.914 0.137 0.000 2.789 34 V HA 0.612 4.724 4.120 -0.013 0.000 0.311 34 V C -1.128 175.087 176.094 0.201 0.000 1.073 34 V CA -0.771 61.629 62.300 0.167 0.000 0.921 34 V CB 1.843 33.776 31.823 0.182 0.000 1.009 34 V HN 0.884 nan 8.190 nan 0.000 0.426 35 F N 4.070 124.040 119.950 0.034 0.000 2.420 35 F HA 0.707 5.226 4.527 -0.014 0.000 0.342 35 F C 0.719 176.516 175.800 -0.004 0.000 1.113 35 F CA -0.134 57.877 58.000 0.018 0.000 1.059 35 F CB 1.237 40.252 39.000 0.026 0.000 1.128 35 F HN 0.919 nan 8.300 nan 0.000 0.475 36 A N 4.865 127.267 122.820 -0.697 0.000 2.610 36 A HA -0.148 4.164 4.320 -0.013 0.000 0.299 36 A C -2.330 175.066 177.584 -0.313 0.000 1.487 36 A CA 0.339 52.002 52.037 -0.623 0.000 0.743 36 A CB -2.676 15.841 19.000 -0.807 0.000 1.070 36 A HN 0.558 nan 8.150 nan 0.000 0.439 37 P HA 0.359 nan 4.420 nan 0.000 0.274 37 P C 0.255 177.420 177.300 -0.225 0.000 1.256 37 P CA -0.283 62.688 63.100 -0.215 0.000 0.795 37 P CB 0.495 32.080 31.700 -0.191 0.000 1.038 38 S N 1.487 117.055 115.700 -0.220 0.000 2.552 38 S HA 0.143 4.605 4.470 -0.013 0.000 0.289 38 S C -1.912 172.573 174.600 -0.192 0.000 1.304 38 S CA -0.316 57.767 58.200 -0.194 0.000 1.063 38 S CB -0.986 62.102 63.200 -0.187 0.000 0.848 38 S HN 0.387 nan 8.310 nan 0.000 0.499 39 P HA 0.139 nan 4.420 nan 0.000 0.268 39 P C -0.773 176.422 177.300 -0.174 0.000 1.208 39 P CA -0.091 62.901 63.100 -0.180 0.000 0.777 39 P CB 0.366 31.963 31.700 -0.171 0.000 0.875 40 L N 2.183 123.317 121.223 -0.148 0.000 2.307 40 L HA 0.496 4.827 4.340 -0.013 0.000 0.282 40 L C 0.578 177.307 176.870 -0.236 0.000 1.051 40 L CA -0.534 54.202 54.840 -0.173 0.000 0.804 40 L CB 0.907 42.989 42.059 0.038 0.000 1.197 40 L HN 0.329 nan 8.230 nan 0.000 0.431 41 K N 2.536 122.677 120.400 -0.431 0.000 2.324 41 K HA 0.647 4.959 4.320 -0.013 0.000 0.253 41 K C -1.698 174.586 176.600 -0.525 0.000 0.932 41 K CA -0.401 55.696 56.287 -0.317 0.000 0.799 41 K CB 1.462 33.842 32.500 -0.200 0.000 1.154 41 K HN 0.287 nan 8.250 nan 0.000 0.425 42 F N 1.402 121.384 119.950 0.054 0.000 2.547 42 F HA 0.308 4.826 4.527 -0.014 0.000 0.316 42 F C 0.127 176.007 175.800 0.134 0.000 1.121 42 F CA -0.888 57.194 58.000 0.138 0.000 0.911 42 F CB 2.326 41.439 39.000 0.189 0.000 1.179 42 F HN 0.367 nan 8.300 nan 0.000 0.443 43 S N 2.689 118.550 115.700 0.268 0.000 2.489 43 S HA 0.395 4.857 4.470 -0.013 0.000 0.277 43 S C 0.219 174.949 174.600 0.217 0.000 1.230 43 S CA -0.497 57.821 58.200 0.196 0.000 1.053 43 S CB 0.487 63.765 63.200 0.131 0.000 0.955 43 S HN 0.572 nan 8.310 nan 0.000 0.488 44 L N 4.700 126.038 121.223 0.191 0.000 2.700 44 L HA 0.393 4.725 4.340 -0.013 0.000 0.234 44 L C 1.249 178.204 176.870 0.141 0.000 1.156 44 L CA 0.467 55.412 54.840 0.175 0.000 0.946 44 L CB -0.781 41.389 42.059 0.184 0.000 1.216 44 L HN 0.595 nan 8.230 nan 0.000 0.493 45 R N 0.429 121.000 120.500 0.118 0.000 2.707 45 R HA 0.148 4.480 4.340 -0.013 0.000 0.270 45 R C 0.524 176.877 176.300 0.088 0.000 1.083 45 R CA -0.322 55.829 56.100 0.084 0.000 1.182 45 R CB 0.185 30.515 30.300 0.049 0.000 1.084 45 R HN 0.160 nan 8.270 nan 0.000 0.528 46 N N 1.537 120.277 118.700 0.068 0.000 2.725 46 N HA -0.225 4.507 4.740 -0.013 0.000 0.249 46 N C -0.840 174.724 175.510 0.089 0.000 1.103 46 N CA 1.587 54.679 53.050 0.070 0.000 0.707 46 N CB -0.852 37.676 38.487 0.068 0.000 1.043 46 N HN 0.745 nan 8.380 nan 0.000 0.553 47 K N -3.366 117.089 120.400 0.093 0.000 3.274 47 K HA -0.196 4.116 4.320 -0.013 0.000 0.300 47 K C -0.307 176.375 176.600 0.136 0.000 1.230 47 K CA 1.404 57.750 56.287 0.098 0.000 0.884 47 K CB -2.143 30.401 32.500 0.075 0.000 1.242 47 K HN 0.362 nan 8.250 nan 0.000 0.467 48 T N 1.317 115.966 114.554 0.158 0.000 2.902 48 T HA 0.209 4.550 4.350 -0.013 0.000 0.301 48 T C -0.343 174.482 174.700 0.208 0.000 1.012 48 T CA 0.119 62.341 62.100 0.203 0.000 1.151 48 T CB 0.221 69.228 68.868 0.231 0.000 0.946 48 T HN 0.208 nan 8.240 nan 0.000 0.542 49 F N 6.766 126.695 119.950 -0.035 0.000 2.460 49 F HA 0.404 4.923 4.527 -0.014 0.000 0.341 49 F C -2.244 173.260 175.800 -0.492 0.000 1.130 49 F CA -3.104 54.773 58.000 -0.204 0.000 0.962 49 F CB 1.945 40.835 39.000 -0.184 0.000 1.171 49 F HN 0.296 nan 8.300 nan 0.000 0.436 50 P HA 0.056 nan 4.420 nan 0.000 0.235 50 P C -0.725 175.565 177.300 -1.684 0.000 1.765 50 P CA 0.086 62.017 63.100 -1.948 0.000 1.034 50 P CB 0.212 31.110 31.700 -1.337 0.000 1.984 51 L N 3.722 124.158 121.223 -1.311 0.000 2.262 51 L HA 0.275 4.607 4.340 -0.013 0.000 0.288 51 L C -0.094 176.637 176.870 -0.231 0.000 1.035 51 L CA -1.016 53.352 54.840 -0.786 0.000 0.820 51 L CB 0.573 42.169 42.059 -0.771 0.000 1.204 51 L HN -0.007 nan 8.230 nan 0.000 0.424 52 L N 3.996 125.127 121.223 -0.154 0.000 2.559 52 L HA 0.025 4.357 4.340 -0.013 0.000 0.282 52 L C 1.678 178.726 176.870 0.298 0.000 1.232 52 L CA 1.192 56.109 54.840 0.128 0.000 0.885 52 L CB 0.535 42.521 42.059 -0.123 0.000 1.131 52 L HN 0.873 nan 8.230 nan 0.000 0.498 53 T N -3.638 111.110 114.554 0.324 0.000 3.040 53 T HA -0.050 4.292 4.350 -0.013 0.000 0.252 53 T C 1.389 176.241 174.700 0.253 0.000 1.064 53 T CA 0.530 62.807 62.100 0.296 0.000 1.110 53 T CB -0.298 68.733 68.868 0.273 0.000 0.921 53 T HN 0.654 nan 8.240 nan 0.000 0.480 54 T N -0.538 114.101 114.554 0.142 0.000 3.155 54 T HA 0.147 4.489 4.350 -0.013 0.000 0.264 54 T C 0.472 175.172 174.700 0.001 0.000 1.160 54 T CA 0.246 62.334 62.100 -0.021 0.000 1.075 54 T CB -0.322 68.493 68.868 -0.089 0.000 0.921 54 T HN 0.537 nan 8.240 nan 0.000 0.533 55 K N 0.825 121.275 120.400 0.082 0.000 2.587 55 K HA 0.271 4.582 4.320 -0.013 0.000 0.256 55 K C -1.001 175.658 176.600 0.097 0.000 0.974 55 K CA -0.687 55.646 56.287 0.077 0.000 0.855 55 K CB 1.726 34.256 32.500 0.049 0.000 1.292 55 K HN 0.130 nan 8.250 nan 0.000 0.444 56 R N 3.158 123.715 120.500 0.095 0.000 2.486 56 R HA 0.061 4.392 4.340 -0.013 0.000 0.303 56 R C -0.896 175.485 176.300 0.135 0.000 0.958 56 R CA 0.102 56.273 56.100 0.119 0.000 1.077 56 R CB 0.303 30.642 30.300 0.065 0.000 0.921 56 R HN 0.250 nan 8.270 nan 0.000 0.406 57 V N 7.299 127.299 119.914 0.144 0.000 2.394 57 V HA 0.130 4.242 4.120 -0.013 0.000 0.282 57 V C 0.233 176.353 176.094 0.044 0.000 1.031 57 V CA -0.551 61.663 62.300 -0.143 0.000 0.881 57 V CB 1.270 32.805 31.823 -0.480 0.000 0.982 57 V HN 0.731 nan 8.190 nan 0.000 0.451 58 F N 5.195 125.165 119.950 0.034 0.000 2.650 58 F HA 0.080 4.599 4.527 -0.013 0.000 0.338 58 F C 1.392 177.237 175.800 0.076 0.000 1.311 58 F CA -0.379 57.728 58.000 0.179 0.000 1.106 58 F CB 0.400 39.610 39.000 0.350 0.000 1.500 58 F HN 0.590 nan 8.300 nan 0.000 0.670 59 I N 4.528 125.180 120.570 0.137 0.000 2.493 59 I HA -0.213 3.949 4.170 -0.013 0.000 0.254 59 I C 2.510 178.502 176.117 -0.208 0.000 1.160 59 I CA 1.417 62.654 61.300 -0.105 0.000 1.445 59 I CB -0.581 37.343 38.000 -0.128 0.000 1.086 59 I HN 0.596 nan 8.210 nan 0.000 0.433 60 R N 0.122 120.542 120.500 -0.133 0.000 2.096 60 R HA -0.103 4.229 4.340 -0.013 0.000 0.235 60 R C 2.254 178.132 176.300 -0.703 0.000 1.127 60 R CA 1.462 57.395 56.100 -0.278 0.000 0.968 60 R CB -0.781 29.590 30.300 0.118 0.000 0.861 60 R HN 0.464 nan 8.270 nan 0.000 0.440 61 G N 0.034 107.940 108.800 -1.489 0.000 2.422 61 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.218 61 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.218 61 G C 1.372 175.956 174.900 -0.527 0.000 1.140 61 G CA 0.698 45.102 45.100 -1.159 0.000 0.775 61 G HN 0.204 nan 8.290 nan 0.000 0.545 62 V N 1.197 120.904 119.914 -0.345 0.000 2.295 62 V HA -0.154 3.958 4.120 -0.013 0.000 0.246 62 V C 2.760 178.658 176.094 -0.328 0.000 1.049 62 V CA 1.549 63.721 62.300 -0.213 0.000 1.024 62 V CB -0.429 31.292 31.823 -0.171 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 I N -0.229 120.095 120.570 -0.411 0.000 2.179 63 I HA -0.227 3.935 4.170 -0.013 0.000 0.242 63 I C 2.640 178.526 176.117 -0.385 0.000 1.088 63 I CA 1.594 62.582 61.300 -0.519 0.000 1.357 63 I CB -0.309 37.277 38.000 -0.689 0.000 1.051 63 I HN 0.306 nan 8.210 nan 0.000 0.409 64 E N 0.951 120.944 120.200 -0.346 0.000 2.051 64 E HA -0.269 4.073 4.350 -0.013 0.000 0.192 64 E C 2.014 178.452 176.600 -0.270 0.000 0.991 64 E CA 1.410 57.651 56.400 -0.266 0.000 0.799 64 E CB -0.121 29.408 29.700 -0.285 0.000 0.748 64 E HN 0.403 nan 8.360 nan 0.000 0.449 65 E N 0.032 120.007 120.200 -0.374 0.000 2.058 65 E HA -0.213 4.128 4.350 -0.013 0.000 0.194 65 E C 2.183 178.441 176.600 -0.571 0.000 0.997 65 E CA 1.051 57.167 56.400 -0.472 0.000 0.801 65 E CB -0.251 29.159 29.700 -0.485 0.000 0.746 65 E HN 0.309 nan 8.360 nan 0.000 0.450 66 L N 0.386 121.349 121.223 -0.434 0.000 2.012 66 L HA -0.213 4.119 4.340 -0.013 0.000 0.210 66 L C 2.475 179.349 176.870 0.005 0.000 1.073 66 L CA 0.935 55.658 54.840 -0.195 0.000 0.748 66 L CB -0.232 41.755 42.059 -0.121 0.000 0.891 66 L HN 0.298 nan 8.230 nan 0.000 0.431 67 L N -1.221 119.992 121.223 -0.017 0.000 2.083 67 L HA -0.245 4.087 4.340 -0.013 0.000 0.209 67 L C 2.064 179.041 176.870 0.177 0.000 1.083 67 L CA 1.807 56.707 54.840 0.100 0.000 0.752 67 L CB -1.103 41.000 42.059 0.074 0.000 0.899 67 L HN 0.458 nan 8.230 nan 0.000 0.433 68 W N -0.694 120.542 121.300 -0.107 0.000 2.381 68 W HA -0.229 4.423 4.660 -0.013 0.000 0.301 68 W C 2.304 178.845 176.519 0.037 0.000 1.205 68 W CA 1.142 58.440 57.345 -0.077 0.000 1.285 68 W CB -0.337 29.008 29.460 -0.192 0.000 1.133 68 W HN 0.063 nan 8.180 nan 0.000 0.521 69 F N 0.846 120.826 119.950 0.050 0.000 2.069 69 F HA -0.226 4.293 4.527 -0.013 0.000 0.298 69 F C 2.341 178.095 175.800 -0.075 0.000 1.113 69 F CA 1.525 59.379 58.000 -0.243 0.000 1.214 69 F CB -1.573 37.207 39.000 -0.367 0.000 0.978 69 F HN -0.136 nan 8.300 nan 0.000 0.474 70 I N -0.446 120.322 120.570 0.331 0.000 2.335 70 I HA -0.281 3.881 4.170 -0.013 0.000 0.251 70 I C 2.151 178.381 176.117 0.189 0.000 1.129 70 I CA 1.209 62.691 61.300 0.302 0.000 1.402 70 I CB -0.441 37.729 38.000 0.283 0.000 1.069 70 I HN 0.061 nan 8.210 nan 0.000 0.424 71 R N 0.775 121.361 120.500 0.142 0.000 2.323 71 R HA 0.057 4.389 4.340 -0.013 0.000 0.198 71 R C 1.315 177.673 176.300 0.098 0.000 0.988 71 R CA 0.619 56.788 56.100 0.115 0.000 1.041 71 R CB -0.039 30.326 30.300 0.109 0.000 0.926 71 R HN 0.494 nan 8.270 nan 0.000 0.476 72 G N 1.523 110.357 108.800 0.057 0.000 2.160 72 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.251 72 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.251 72 G C -0.326 174.585 174.900 0.018 0.000 1.008 72 G CA -0.054 45.091 45.100 0.075 0.000 0.724 72 G HN 0.311 nan 8.290 nan 0.000 0.514 73 E N -0.011 120.044 120.200 -0.241 0.000 2.343 73 E HA 0.458 4.800 4.350 -0.013 0.000 0.269 73 E C 1.130 177.285 176.600 -0.741 0.000 1.047 73 E CA 0.495 56.648 56.400 -0.411 0.000 0.874 73 E CB 1.072 30.439 29.700 -0.554 0.000 1.033 73 E HN 0.537 nan 8.360 nan 0.000 0.409 74 T N -2.368 111.986 114.554 -0.332 0.000 3.144 74 T HA 0.030 4.372 4.350 -0.013 0.000 0.290 74 T C -0.127 174.602 174.700 0.048 0.000 0.966 74 T CA -0.539 61.395 62.100 -0.277 0.000 0.907 74 T CB 0.173 68.971 68.868 -0.117 0.000 1.152 74 T HN 0.181 nan 8.240 nan 0.000 0.532 75 D N 2.474 123.007 120.400 0.221 0.000 2.396 75 D HA 0.301 4.933 4.640 -0.013 0.000 0.225 75 D C 1.492 178.030 176.300 0.397 0.000 1.121 75 D CA -0.134 54.033 54.000 0.279 0.000 0.853 75 D CB 1.657 42.583 40.800 0.210 0.000 1.043 75 D HN 0.230 nan 8.370 nan 0.000 0.500 76 S N 3.474 119.329 115.700 0.258 0.000 2.469 76 S HA -0.129 4.333 4.470 -0.013 0.000 0.238 76 S C 2.018 176.622 174.600 0.008 0.000 0.998 76 S CA 0.321 58.572 58.200 0.085 0.000 0.957 76 S CB -0.324 62.960 63.200 0.139 0.000 0.764 76 S HN 0.600 nan 8.310 nan 0.000 0.514 77 L N -0.057 121.208 121.223 0.070 0.000 2.141 77 L HA -0.022 4.310 4.340 -0.013 0.000 0.209 77 L C 2.650 179.521 176.870 0.001 0.000 1.094 77 L CA 1.084 55.947 54.840 0.037 0.000 0.763 77 L CB -0.443 41.653 42.059 0.061 0.000 0.908 77 L HN 0.229 nan 8.230 nan 0.000 0.437 78 K N 0.004 120.427 120.400 0.039 0.000 2.103 78 K HA -0.159 4.153 4.320 -0.013 0.000 0.207 78 K C 1.868 178.388 176.600 -0.133 0.000 1.048 78 K CA 1.222 57.523 56.287 0.023 0.000 0.930 78 K CB -0.323 32.292 32.500 0.191 0.000 0.716 78 K HN 0.024 nan 8.250 nan 0.000 0.444 79 L N 0.218 121.251 121.223 -0.318 0.000 2.095 79 L HA 0.029 4.361 4.340 -0.013 0.000 0.204 79 L C 2.244 178.935 176.870 -0.299 0.000 1.080 79 L CA 1.446 56.032 54.840 -0.423 0.000 0.759 79 L CB -0.562 41.105 42.059 -0.654 0.000 0.914 79 L HN 0.096 nan 8.230 nan 0.000 0.439 80 R N -0.016 120.343 120.500 -0.234 0.000 2.105 80 R HA -0.193 4.139 4.340 -0.013 0.000 0.239 80 R C 2.016 178.225 176.300 -0.152 0.000 1.135 80 R CA 1.601 57.564 56.100 -0.228 0.000 0.967 80 R CB -0.090 30.178 30.300 -0.053 0.000 0.861 80 R HN 0.442 nan 8.270 nan 0.000 0.442 81 E N -0.043 120.106 120.200 -0.085 0.000 2.265 81 E HA -0.175 4.167 4.350 -0.013 0.000 0.196 81 E C 0.965 177.536 176.600 -0.049 0.000 0.996 81 E CA 1.019 57.396 56.400 -0.039 0.000 0.832 81 E CB 0.132 29.822 29.700 -0.017 0.000 0.756 81 E HN 0.344 nan 8.360 nan 0.000 0.491 82 K N 0.568 120.911 120.400 -0.096 0.000 2.437 82 K HA 0.100 4.412 4.320 -0.013 0.000 0.205 82 K C -0.258 176.296 176.600 -0.076 0.000 1.026 82 K CA -0.130 56.112 56.287 -0.074 0.000 1.153 82 K CB 0.433 32.875 32.500 -0.096 0.000 0.863 82 K HN -0.013 nan 8.250 nan 0.000 0.502 83 N N 1.082 119.704 118.700 -0.129 0.000 2.758 83 N HA -0.190 4.542 4.740 -0.013 0.000 0.248 83 N C -0.959 174.408 175.510 -0.237 0.000 1.076 83 N CA 0.981 53.949 53.050 -0.137 0.000 0.696 83 N CB -1.426 37.101 38.487 0.066 0.000 0.979 83 N HN 0.309 nan 8.380 nan 0.000 0.550 84 I N 0.284 120.585 120.570 -0.447 0.000 2.382 84 I HA 0.178 4.340 4.170 -0.013 0.000 0.286 84 I C 0.709 176.537 176.117 -0.481 0.000 1.002 84 I CA -0.538 60.594 61.300 -0.281 0.000 1.135 84 I CB 1.151 38.989 38.000 -0.271 0.000 1.288 84 I HN 0.058 nan 8.210 nan 0.000 0.448 85 H N 4.681 123.749 119.070 -0.003 0.000 2.672 85 H HA 0.172 4.720 4.556 -0.014 0.000 0.277 85 H C 1.520 176.809 175.328 -0.064 0.000 1.074 85 H CA -0.068 55.965 56.048 -0.025 0.000 1.173 85 H CB 0.264 30.018 29.762 -0.014 0.000 1.558 85 H HN 0.580 nan 8.280 nan 0.000 0.539 86 I N -1.561 118.973 120.570 -0.060 0.000 2.530 86 I HA -0.201 3.961 4.170 -0.013 0.000 0.257 86 I C 1.117 177.071 176.117 -0.272 0.000 1.179 86 I CA 1.268 62.440 61.300 -0.214 0.000 1.440 86 I CB -0.601 37.162 38.000 -0.395 0.000 1.087 86 I HN 0.252 nan 8.210 nan 0.000 0.440 87 W N 0.833 122.068 121.300 -0.108 0.000 3.211 87 W HA 0.121 4.772 4.660 -0.016 0.000 0.292 87 W C 1.681 178.186 176.519 -0.023 0.000 1.268 87 W CA -0.187 57.121 57.345 -0.061 0.000 1.702 87 W CB -0.009 29.397 29.460 -0.091 0.000 1.092 87 W HN -0.005 nan 8.180 nan 0.000 0.643 88 D N 0.605 121.108 120.400 0.170 0.000 2.104 88 D HA -0.212 4.420 4.640 -0.013 0.000 0.194 88 D C 2.260 178.622 176.300 0.104 0.000 0.994 88 D CA 1.993 56.078 54.000 0.142 0.000 0.830 88 D CB -0.807 40.079 40.800 0.143 0.000 0.959 88 D HN 0.110 nan 8.370 nan 0.000 0.452 89 A N 0.668 123.509 122.820 0.035 0.000 1.902 89 A HA -0.193 4.119 4.320 -0.013 0.000 0.217 89 A C 1.930 179.485 177.584 -0.048 0.000 1.181 89 A CA 1.673 53.700 52.037 -0.017 0.000 0.623 89 A CB -0.776 18.167 19.000 -0.095 0.000 0.818 89 A HN 0.200 nan 8.150 nan 0.000 0.443 90 N N -0.611 118.045 118.700 -0.074 0.000 2.515 90 N HA 0.081 4.813 4.740 -0.013 0.000 0.185 90 N C 1.306 176.976 175.510 0.266 0.000 1.109 90 N CA 0.786 53.759 53.050 -0.128 0.000 0.903 90 N CB 0.019 38.480 38.487 -0.043 0.000 0.969 90 N HN 0.464 nan 8.380 nan 0.000 0.450 91 G N -0.633 108.316 108.800 0.249 0.000 3.126 91 G HA2 -0.000 3.952 3.960 -0.013 0.000 0.224 91 G HA3 -0.000 3.952 3.960 -0.013 0.000 0.224 91 G C 0.207 175.227 174.900 0.200 0.000 1.142 91 G CA -0.271 44.976 45.100 0.245 0.000 0.759 91 G HN 0.301 nan 8.290 nan 0.000 0.550 92 S N -0.091 115.726 115.700 0.196 0.000 2.585 92 S HA 0.252 4.713 4.470 -0.013 0.000 0.273 92 S C 1.440 176.129 174.600 0.148 0.000 1.339 92 S CA -0.279 58.013 58.200 0.153 0.000 1.028 92 S CB 2.073 65.352 63.200 0.132 0.000 0.906 92 S HN 0.227 nan 8.310 nan 0.000 0.528 93 R N 1.464 122.023 120.500 0.099 0.000 2.096 93 R HA -0.204 4.128 4.340 -0.013 0.000 0.240 93 R C 2.175 178.514 176.300 0.066 0.000 1.139 93 R CA 2.410 58.553 56.100 0.071 0.000 0.952 93 R CB -0.947 29.383 30.300 0.051 0.000 0.854 93 R HN 0.947 nan 8.270 nan 0.000 0.436 94 E N -1.247 119.001 120.200 0.079 0.000 2.038 94 E HA -0.286 4.056 4.350 -0.013 0.000 0.195 94 E C 1.847 178.499 176.600 0.087 0.000 1.000 94 E CA 1.604 58.048 56.400 0.073 0.000 0.803 94 E CB -0.428 29.321 29.700 0.081 0.000 0.750 94 E HN 0.525 nan 8.360 nan 0.000 0.448 95 Y N 0.647 120.967 120.300 0.033 0.000 2.145 95 Y HA -0.219 4.326 4.550 -0.009 0.000 0.286 95 Y C 2.041 177.963 175.900 0.038 0.000 1.145 95 Y CA 1.310 59.432 58.100 0.037 0.000 1.148 95 Y CB -0.473 38.017 38.460 0.051 0.000 0.981 95 Y HN 0.120 nan 8.280 nan 0.000 0.507 96 L N 0.806 122.002 121.223 -0.044 0.000 2.021 96 L HA -0.288 4.043 4.340 -0.013 0.000 0.215 96 L C 2.027 178.801 176.870 -0.160 0.000 1.074 96 L CA 2.152 56.928 54.840 -0.107 0.000 0.760 96 L CB -1.345 40.734 42.059 0.032 0.000 0.889 96 L HN 0.294 nan 8.230 nan 0.000 0.433 97 D N -1.415 118.929 120.400 -0.094 0.000 2.178 97 D HA -0.119 4.513 4.640 -0.013 0.000 0.202 97 D C 2.337 178.568 176.300 -0.116 0.000 0.974 97 D CA 1.337 55.289 54.000 -0.079 0.000 0.841 97 D CB -0.118 40.661 40.800 -0.035 0.000 0.953 97 D HN 0.448 nan 8.370 nan 0.000 0.478 98 S N 0.713 116.315 115.700 -0.162 0.000 2.442 98 S HA -0.142 4.320 4.470 -0.013 0.000 0.236 98 S C 1.786 176.264 174.600 -0.203 0.000 1.007 98 S CA 0.639 58.743 58.200 -0.160 0.000 0.965 98 S CB -0.662 62.451 63.200 -0.144 0.000 0.773 98 S HN 0.524 nan 8.310 nan 0.000 0.504 99 I N -3.405 116.989 120.570 -0.293 0.000 3.927 99 I HA 0.639 4.801 4.170 -0.013 0.000 0.332 99 I C 1.225 177.256 176.117 -0.142 0.000 1.485 99 I CA -0.107 61.056 61.300 -0.229 0.000 1.131 99 I CB -0.215 37.597 38.000 -0.314 0.000 1.092 99 I HN 0.301 nan 8.210 nan 0.000 0.410 100 G N 2.260 110.990 108.800 -0.115 0.000 2.159 100 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.256 100 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.256 100 G C 0.162 175.024 174.900 -0.064 0.000 0.977 100 G CA 0.139 45.194 45.100 -0.075 0.000 0.652 100 G HN 0.434 nan 8.290 nan 0.000 0.531 101 L N 2.369 123.547 121.223 -0.075 0.000 2.648 101 L HA 0.265 4.597 4.340 -0.013 0.000 0.238 101 L C 2.129 178.981 176.870 -0.030 0.000 1.316 101 L CA 0.323 55.134 54.840 -0.048 0.000 1.241 101 L CB -0.001 42.030 42.059 -0.046 0.000 1.499 101 L HN 0.364 nan 8.230 nan 0.000 0.411 102 T N -3.817 110.721 114.554 -0.027 0.000 3.007 102 T HA -0.104 4.238 4.350 -0.013 0.000 0.270 102 T C 1.449 176.146 174.700 -0.005 0.000 1.107 102 T CA 0.780 62.871 62.100 -0.016 0.000 1.118 102 T CB -0.008 68.850 68.868 -0.016 0.000 0.889 102 T HN 0.346 nan 8.240 nan 0.000 0.506 103 K N -0.031 120.367 120.400 -0.004 0.000 2.358 103 K HA 0.290 4.601 4.320 -0.013 0.000 0.200 103 K C 0.553 177.159 176.600 0.010 0.000 1.030 103 K CA -0.428 55.860 56.287 0.002 0.000 1.097 103 K CB 0.462 32.961 32.500 -0.002 0.000 0.862 103 K HN 0.073 nan 8.250 nan 0.000 0.534 104 R N 2.116 122.625 120.500 0.015 0.000 2.265 104 R HA 0.065 4.396 4.340 -0.013 0.000 0.314 104 R C -0.303 176.020 176.300 0.038 0.000 1.053 104 R CA -0.074 56.045 56.100 0.031 0.000 0.931 104 R CB 0.494 30.813 30.300 0.033 0.000 1.024 104 R HN -0.054 nan 8.270 nan 0.000 0.457 105 Q N 2.372 122.198 119.800 0.042 0.000 2.364 105 Q HA -0.011 4.321 4.340 -0.013 0.000 0.267 105 Q C -0.418 175.619 176.000 0.062 0.000 0.999 105 Q CA 0.131 55.961 55.803 0.045 0.000 0.886 105 Q CB 0.789 29.550 28.738 0.039 0.000 1.243 105 Q HN 0.661 nan 8.270 nan 0.000 0.415 106 E N -0.036 120.201 120.200 0.063 0.000 2.502 106 E HA 0.078 4.420 4.350 -0.013 0.000 0.261 106 E C 0.708 177.362 176.600 0.091 0.000 0.974 106 E CA 1.021 57.469 56.400 0.080 0.000 0.936 106 E CB -0.006 29.737 29.700 0.072 0.000 0.926 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 G N 4.204 113.073 108.800 0.115 0.000 2.258 107 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.233 107 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.233 107 G C 0.112 175.090 174.900 0.130 0.000 1.006 107 G CA 0.146 45.321 45.100 0.125 0.000 0.620 107 G HN 0.695 nan 8.290 nan 0.000 0.511 108 D N 1.544 122.013 120.400 0.114 0.000 2.435 108 D HA 0.400 5.032 4.640 -0.013 0.000 0.230 108 D C 1.951 178.302 176.300 0.086 0.000 1.215 108 D CA -0.346 53.723 54.000 0.115 0.000 0.947 108 D CB -0.123 40.747 40.800 0.117 0.000 1.048 108 D HN 0.333 nan 8.370 nan 0.000 0.512 109 L N 2.685 123.938 121.223 0.051 0.000 2.456 109 L HA 0.123 4.455 4.340 -0.013 0.000 0.224 109 L C 1.588 178.358 176.870 -0.166 0.000 1.148 109 L CA 0.437 55.268 54.840 -0.015 0.000 0.825 109 L CB -0.915 41.089 42.059 -0.092 0.000 0.937 109 L HN 0.589 nan 8.230 nan 0.000 0.450 110 G N 0.388 109.018 108.800 -0.282 0.000 2.660 110 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.247 110 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.247 110 G C -2.638 171.531 174.900 -1.218 0.000 1.328 110 G CA -0.462 44.174 45.100 -0.774 0.000 0.884 110 G HN 0.023 nan 8.290 nan 0.000 0.531 111 P HA 0.300 nan 4.420 nan 0.000 0.230 111 P C 0.825 177.785 177.300 -0.566 0.000 1.791 111 P CA -0.035 62.323 63.100 -1.236 0.000 1.020 111 P CB -0.864 30.045 31.700 -1.318 0.000 1.977 112 I N -2.559 117.724 120.570 -0.479 0.000 3.653 112 I HA 0.188 4.350 4.170 -0.013 0.000 0.268 112 I C 1.557 177.449 176.117 -0.375 0.000 1.287 112 I CA -0.944 60.094 61.300 -0.436 0.000 0.839 112 I CB -0.401 37.355 38.000 -0.407 0.000 1.644 112 I HN -0.078 nan 8.210 nan 0.000 0.767 113 Y N 1.564 121.614 120.300 -0.416 0.000 1.891 113 Y HA -0.342 4.203 4.550 -0.008 0.000 0.206 113 Y C 2.682 178.028 175.900 -0.922 0.000 1.161 113 Y CA 2.575 60.199 58.100 -0.793 0.000 0.966 113 Y CB -1.849 35.804 38.460 -1.345 0.000 0.784 113 Y HN 0.758 nan 8.280 nan 0.000 0.549 114 G N -1.364 107.048 108.800 -0.648 0.000 2.469 114 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.220 114 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.220 114 G C 1.602 176.439 174.900 -0.105 0.000 1.136 114 G CA 1.108 45.968 45.100 -0.399 0.000 0.759 114 G HN 0.468 nan 8.290 nan 0.000 0.562 115 F N 1.029 120.846 119.950 -0.222 0.000 2.146 115 F HA -0.040 4.480 4.527 -0.011 0.000 0.298 115 F C 2.878 178.653 175.800 -0.043 0.000 1.096 115 F CA 1.724 59.671 58.000 -0.088 0.000 1.275 115 F CB 0.016 38.901 39.000 -0.192 0.000 1.008 115 F HN 0.064 nan 8.300 nan 0.000 0.480 116 Q N -0.292 119.538 119.800 0.049 0.000 2.084 116 Q HA -0.204 4.128 4.340 -0.013 0.000 0.202 116 Q C 2.079 178.255 176.000 0.293 0.000 0.978 116 Q CA 1.606 57.455 55.803 0.077 0.000 0.844 116 Q CB -1.053 27.757 28.738 0.119 0.000 0.898 116 Q HN 0.536 nan 8.270 nan 0.000 0.426 117 W N 1.388 122.707 121.300 0.031 0.000 2.338 117 W HA -0.127 4.525 4.660 -0.014 0.000 0.304 117 W C 2.015 178.490 176.519 -0.073 0.000 1.212 117 W CA 0.918 58.285 57.345 0.036 0.000 1.264 117 W CB -0.295 29.188 29.460 0.039 0.000 1.142 117 W HN 0.161 nan 8.180 nan 0.000 0.512 118 R N -1.635 118.866 120.500 0.002 0.000 2.282 118 R HA 0.077 4.409 4.340 -0.013 0.000 0.195 118 R C 0.181 176.016 176.300 -0.775 0.000 0.909 118 R CA 0.670 56.547 56.100 -0.371 0.000 1.039 118 R CB -0.365 29.640 30.300 -0.492 0.000 1.015 118 R HN 0.297 nan 8.270 nan 0.000 0.513 119 H N -0.926 117.984 119.070 -0.266 0.000 2.907 119 H HA 0.145 4.692 4.556 -0.014 0.000 0.233 119 H C -0.708 174.387 175.328 -0.390 0.000 1.285 119 H CA -0.967 54.826 56.048 -0.425 0.000 0.981 119 H CB -0.385 28.852 29.762 -0.876 0.000 2.255 119 H HN -0.070 nan 8.280 nan 0.000 0.601 120 F N 2.163 122.006 119.950 -0.179 0.000 2.604 120 F HA 0.214 4.736 4.527 -0.008 0.000 0.393 120 F C 1.564 177.346 175.800 -0.031 0.000 1.043 120 F CA 2.255 60.213 58.000 -0.071 0.000 1.227 120 F CB 0.419 39.417 39.000 -0.004 0.000 1.016 120 F HN 0.606 nan 8.300 nan 0.000 0.556 121 G N 3.221 111.977 108.800 -0.073 0.000 2.217 121 G HA2 -0.155 3.797 3.960 -0.013 0.000 0.246 121 G HA3 -0.155 3.797 3.960 -0.013 0.000 0.246 121 G C 0.303 175.245 174.900 0.069 0.000 0.990 121 G CA -0.049 45.100 45.100 0.083 0.000 0.627 121 G HN 1.292 nan 8.290 nan 0.000 0.522 122 A N 0.345 123.194 122.820 0.048 0.000 2.425 122 A HA 0.551 4.863 4.320 -0.013 0.000 0.242 122 A C 0.540 178.259 177.584 0.226 0.000 1.077 122 A CA 0.755 52.860 52.037 0.112 0.000 0.781 122 A CB 0.295 19.303 19.000 0.014 0.000 1.020 122 A HN 0.706 nan 8.150 nan 0.000 0.494 123 E N 1.109 121.425 120.200 0.193 0.000 2.217 123 E HA 0.148 4.490 4.350 -0.013 0.000 0.279 123 E C -1.208 175.513 176.600 0.202 0.000 1.068 123 E CA -0.170 56.326 56.400 0.160 0.000 0.882 123 E CB 0.208 29.973 29.700 0.109 0.000 1.039 123 E HN 0.552 nan 8.360 nan 0.000 0.418 124 Y N 5.325 125.580 120.300 -0.074 0.000 2.377 124 Y HA 0.108 4.646 4.550 -0.020 0.000 0.330 124 Y C 0.407 176.275 175.900 -0.053 0.000 1.108 124 Y CA 0.315 58.254 58.100 -0.268 0.000 1.308 124 Y CB 0.533 38.618 38.460 -0.625 0.000 1.216 124 Y HN 0.575 nan 8.280 nan 0.000 0.518 125 I N 2.515 122.820 120.570 -0.440 0.000 3.744 125 I HA 0.129 4.291 4.170 -0.013 0.000 0.240 125 I C -0.462 175.347 176.117 -0.512 0.000 1.096 125 I CA 0.173 61.291 61.300 -0.303 0.000 1.558 125 I CB 0.308 38.195 38.000 -0.188 0.000 1.531 125 I HN 0.643 nan 8.210 nan 0.000 0.459 126 D N -1.084 118.918 120.400 -0.663 0.000 2.677 126 D HA 0.073 4.705 4.640 -0.013 0.000 0.298 126 D C 0.238 176.332 176.300 -0.344 0.000 1.250 126 D CA -0.607 53.128 54.000 -0.441 0.000 0.888 126 D CB 1.049 41.754 40.800 -0.159 0.000 1.397 126 D HN 0.297 nan 8.370 nan 0.000 0.461 127 C N -1.341 117.946 119.300 -0.022 0.000 2.539 127 C HA 0.337 4.789 4.460 -0.013 0.000 0.271 127 C C 1.016 176.024 174.990 0.029 0.000 1.412 127 C CA -0.328 58.744 59.018 0.091 0.000 1.729 127 C CB -1.415 26.413 27.740 0.147 0.000 1.739 127 C HN 0.466 nan 8.230 nan 0.000 0.570 128 K N 1.158 121.524 120.400 -0.056 0.000 2.413 128 K HA 0.101 4.413 4.320 -0.013 0.000 0.204 128 K C 0.777 177.278 176.600 -0.165 0.000 1.041 128 K CA 0.212 56.457 56.287 -0.071 0.000 1.082 128 K CB 0.653 33.121 32.500 -0.053 0.000 0.871 128 K HN 0.629 nan 8.250 nan 0.000 0.535 129 T N -0.476 113.896 114.554 -0.304 0.000 2.909 129 T HA 0.165 4.507 4.350 -0.013 0.000 0.289 129 T C -0.012 174.277 174.700 -0.684 0.000 1.005 129 T CA -0.734 61.061 62.100 -0.508 0.000 1.084 129 T CB 1.049 69.531 68.868 -0.643 0.000 0.975 129 T HN -0.103 nan 8.240 nan 0.000 0.509 130 N N 2.434 120.831 118.700 -0.505 0.000 2.402 130 N HA 0.149 4.881 4.740 -0.013 0.000 0.252 130 N C -0.592 174.639 175.510 -0.465 0.000 1.118 130 N CA -0.477 52.356 53.050 -0.361 0.000 0.945 130 N CB -0.098 38.277 38.487 -0.187 0.000 1.147 130 N HN 0.679 nan 8.380 nan 0.000 0.495 131 Y N 2.812 123.002 120.300 -0.184 0.000 2.468 131 Y HA 0.285 4.826 4.550 -0.015 0.000 0.268 131 Y C 1.160 176.874 175.900 -0.310 0.000 1.177 131 Y CA -0.612 57.269 58.100 -0.365 0.000 1.265 131 Y CB -0.239 37.735 38.460 -0.809 0.000 1.103 131 Y HN 0.512 nan 8.280 nan 0.000 0.522 132 I N 0.485 121.057 120.570 0.004 0.000 2.989 132 I HA -0.071 4.090 4.170 -0.013 0.000 0.311 132 I C 1.465 177.648 176.117 0.110 0.000 1.221 132 I CA 1.658 63.028 61.300 0.118 0.000 1.449 132 I CB 0.282 38.325 38.000 0.071 0.000 1.325 132 I HN 0.613 nan 8.210 nan 0.000 0.557 133 G N 4.721 113.618 108.800 0.162 0.000 2.212 133 G HA2 -0.301 3.650 3.960 -0.013 0.000 0.266 133 G HA3 -0.301 3.650 3.960 -0.013 0.000 0.266 133 G C 0.231 175.207 174.900 0.127 0.000 0.978 133 G CA 0.318 45.489 45.100 0.117 0.000 0.632 133 G HN 0.686 nan 8.290 nan 0.000 0.537 134 Q N 0.026 119.924 119.800 0.163 0.000 2.230 134 Q HA 0.521 4.853 4.340 -0.013 0.000 0.248 134 Q C 0.892 176.993 176.000 0.169 0.000 0.915 134 Q CA 0.017 55.902 55.803 0.137 0.000 0.900 134 Q CB 1.603 30.416 28.738 0.124 0.000 1.229 134 Q HN 1.515 nan 8.270 nan 0.000 0.439 135 G N 0.117 108.982 108.800 0.107 0.000 2.752 135 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.234 135 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.234 135 G C -0.734 174.216 174.900 0.084 0.000 1.367 135 G CA -0.692 44.463 45.100 0.091 0.000 0.879 135 G HN 0.495 nan 8.290 nan 0.000 0.563 136 V N 1.013 120.983 119.914 0.093 0.000 2.407 136 V HA 0.421 4.533 4.120 -0.013 0.000 0.278 136 V C 0.164 176.264 176.094 0.010 0.000 1.037 136 V CA 0.101 62.434 62.300 0.054 0.000 0.900 136 V CB 1.668 33.522 31.823 0.052 0.000 0.983 136 V HN 0.766 nan 8.190 nan 0.000 0.459 137 D N 3.999 124.383 120.400 -0.027 0.000 2.483 137 D HA 0.171 4.803 4.640 -0.013 0.000 0.220 137 D C 1.188 177.471 176.300 -0.029 0.000 1.173 137 D CA 0.072 54.033 54.000 -0.065 0.000 0.964 137 D CB 0.930 41.688 40.800 -0.071 0.000 1.046 137 D HN 0.596 nan 8.370 nan 0.000 0.517 138 Q N 1.438 121.234 119.800 -0.006 0.000 2.096 138 Q HA -0.187 4.145 4.340 -0.013 0.000 0.204 138 Q C 1.717 177.696 176.000 -0.036 0.000 0.982 138 Q CA 0.977 56.770 55.803 -0.016 0.000 0.850 138 Q CB 0.105 28.844 28.738 0.001 0.000 0.901 138 Q HN 0.418 nan 8.270 nan 0.000 0.422 139 L N 0.729 121.930 121.223 -0.036 0.000 2.017 139 L HA -0.138 4.194 4.340 -0.013 0.000 0.208 139 L C 2.194 179.036 176.870 -0.047 0.000 1.073 139 L CA 2.154 56.960 54.840 -0.057 0.000 0.745 139 L CB -0.851 41.203 42.059 -0.008 0.000 0.894 139 L HN 0.145 nan 8.230 nan 0.000 0.432 140 A N -0.670 122.133 122.820 -0.028 0.000 1.933 140 A HA -0.193 4.119 4.320 -0.013 0.000 0.218 140 A C 2.039 179.603 177.584 -0.034 0.000 1.175 140 A CA 1.730 53.752 52.037 -0.025 0.000 0.628 140 A CB -0.733 18.257 19.000 -0.016 0.000 0.814 140 A HN 0.591 nan 8.150 nan 0.000 0.444 141 N N 0.126 118.806 118.700 -0.034 0.000 2.188 141 N HA -0.058 4.674 4.740 -0.013 0.000 0.184 141 N C 1.557 177.042 175.510 -0.041 0.000 1.018 141 N CA 1.284 54.315 53.050 -0.033 0.000 0.858 141 N CB -0.423 38.047 38.487 -0.029 0.000 0.989 141 N HN 0.571 nan 8.380 nan 0.000 0.426 142 I N 0.773 121.313 120.570 -0.050 0.000 2.202 142 I HA -0.195 3.967 4.170 -0.013 0.000 0.242 142 I C 1.764 177.824 176.117 -0.096 0.000 1.091 142 I CA 0.664 61.926 61.300 -0.062 0.000 1.368 142 I CB -0.115 37.838 38.000 -0.080 0.000 1.058 142 I HN 0.030 nan 8.210 nan 0.000 0.410 143 I N 0.488 120.996 120.570 -0.103 0.000 2.163 143 I HA -0.307 3.855 4.170 -0.013 0.000 0.243 143 I C 2.586 178.658 176.117 -0.075 0.000 1.085 143 I CA 1.659 62.901 61.300 -0.097 0.000 1.347 143 I CB -1.331 36.629 38.000 -0.067 0.000 1.044 143 I HN 0.340 nan 8.210 nan 0.000 0.408 144 Q N 1.286 121.051 119.800 -0.058 0.000 2.119 144 Q HA -0.168 4.164 4.340 -0.013 0.000 0.201 144 Q C 2.145 178.110 176.000 -0.058 0.000 0.972 144 Q CA 1.607 57.379 55.803 -0.051 0.000 0.847 144 Q CB -0.065 28.651 28.738 -0.038 0.000 0.903 144 Q HN 0.161 nan 8.270 nan 0.000 0.433 145 K N 0.081 120.445 120.400 -0.060 0.000 2.097 145 K HA -0.022 4.290 4.320 -0.013 0.000 0.205 145 K C 2.061 178.606 176.600 -0.092 0.000 1.050 145 K CA 1.042 57.290 56.287 -0.064 0.000 0.938 145 K CB -0.304 32.167 32.500 -0.049 0.000 0.718 145 K HN 0.355 nan 8.250 nan 0.000 0.442 146 I N 0.479 120.990 120.570 -0.098 0.000 2.179 146 I HA -0.272 3.890 4.170 -0.013 0.000 0.242 146 I C 2.120 178.159 176.117 -0.130 0.000 1.088 146 I CA 1.277 62.503 61.300 -0.123 0.000 1.357 146 I CB -0.148 37.782 38.000 -0.116 0.000 1.051 146 I HN 0.100 nan 8.210 nan 0.000 0.409 147 R N -0.578 119.861 120.500 -0.100 0.000 2.280 147 R HA -0.029 4.303 4.340 -0.013 0.000 0.207 147 R C 1.858 178.105 176.300 -0.088 0.000 1.043 147 R CA 0.970 57.016 56.100 -0.089 0.000 1.006 147 R CB -0.085 30.174 30.300 -0.068 0.000 0.885 147 R HN 0.309 nan 8.270 nan 0.000 0.467 148 T N -1.573 112.925 114.554 -0.093 0.000 3.085 148 T HA 0.071 4.413 4.350 -0.013 0.000 0.241 148 T C 0.422 175.063 174.700 -0.099 0.000 0.988 148 T CA 0.523 62.575 62.100 -0.080 0.000 1.117 148 T CB 0.492 69.324 68.868 -0.060 0.000 0.978 148 T HN -0.019 nan 8.240 nan 0.000 0.454 149 S N 1.795 117.422 115.700 -0.123 0.000 2.440 149 S HA 0.301 4.763 4.470 -0.013 0.000 0.142 149 S C -2.169 172.299 174.600 -0.220 0.000 1.578 149 S CA -1.217 56.897 58.200 -0.143 0.000 1.260 149 S CB 1.147 64.302 63.200 -0.074 0.000 1.407 149 S HN 0.080 nan 8.310 nan 0.000 0.392 150 P HA -0.162 nan 4.420 nan 0.000 0.217 150 P C 0.664 177.674 177.300 -0.483 0.000 1.148 150 P CA 1.273 64.081 63.100 -0.486 0.000 0.828 150 P CB -0.209 31.092 31.700 -0.665 0.000 0.783 151 Y N -0.317 119.916 120.300 -0.112 0.000 2.502 151 Y HA 0.076 4.618 4.550 -0.014 0.000 0.295 151 Y C 1.344 177.177 175.900 -0.112 0.000 1.193 151 Y CA -0.792 57.213 58.100 -0.159 0.000 1.295 151 Y CB -0.523 37.860 38.460 -0.128 0.000 1.059 151 Y HN 0.026 nan 8.280 nan 0.000 0.514 152 D N 1.844 122.240 120.400 -0.006 0.000 2.525 152 D HA -0.092 4.540 4.640 -0.013 0.000 0.235 152 D C 0.518 176.836 176.300 0.030 0.000 1.137 152 D CA 0.336 54.340 54.000 0.008 0.000 0.868 152 D CB 0.785 41.574 40.800 -0.018 0.000 1.180 152 D HN 0.359 nan 8.370 nan 0.000 0.465 153 R N 2.703 123.230 120.500 0.044 0.000 2.426 153 R HA 0.126 4.458 4.340 -0.013 0.000 0.263 153 R C 0.659 176.991 176.300 0.053 0.000 0.961 153 R CA 0.009 56.150 56.100 0.068 0.000 1.086 153 R CB 0.505 30.844 30.300 0.066 0.000 1.186 153 R HN 0.257 nan 8.270 nan 0.000 0.537 154 R N 0.495 121.018 120.500 0.037 0.000 2.613 154 R HA 0.237 4.569 4.340 -0.013 0.000 0.361 154 R C -0.222 176.101 176.300 0.038 0.000 1.072 154 R CA -0.171 55.941 56.100 0.020 0.000 1.089 154 R CB 0.606 30.904 30.300 -0.004 0.000 1.343 154 R HN 0.014 nan 8.270 nan 0.000 0.571 155 L N 2.465 123.738 121.223 0.083 0.000 2.376 155 L HA 0.208 4.539 4.340 -0.013 0.000 0.250 155 L C -0.365 176.617 176.870 0.188 0.000 1.335 155 L CA 0.148 55.073 54.840 0.141 0.000 1.214 155 L CB -0.253 41.930 42.059 0.207 0.000 1.395 155 L HN 0.054 nan 8.230 nan 0.000 0.424 156 I N 2.595 123.229 120.570 0.107 0.000 2.412 156 I HA 0.316 4.478 4.170 -0.013 0.000 0.296 156 I C -0.240 175.931 176.117 0.091 0.000 0.987 156 I CA -0.753 60.603 61.300 0.094 0.000 1.180 156 I CB 2.017 40.013 38.000 -0.006 0.000 1.340 156 I HN 0.183 nan 8.210 nan 0.000 0.455 157 L N 5.904 127.200 121.223 0.123 0.000 2.316 157 L HA 0.532 4.864 4.340 -0.013 0.000 0.280 157 L C -0.365 176.598 176.870 0.155 0.000 1.006 157 L CA 0.216 55.066 54.840 0.018 0.000 0.836 157 L CB 1.314 43.303 42.059 -0.117 0.000 1.221 157 L HN 0.619 nan 8.230 nan 0.000 0.418 158 S N 3.104 118.939 115.700 0.226 0.000 2.526 158 S HA 0.838 5.300 4.470 -0.013 0.000 0.293 158 S C 0.393 175.374 174.600 0.635 0.000 1.092 158 S CA 0.076 58.548 58.200 0.453 0.000 0.980 158 S CB 1.805 65.190 63.200 0.308 0.000 1.048 158 S HN 0.817 nan 8.310 nan 0.000 0.483 159 A N 3.859 127.099 122.820 0.699 0.000 2.431 159 A HA 0.282 4.594 4.320 -0.013 0.000 0.239 159 A C 0.162 177.976 177.584 0.383 0.000 1.230 159 A CA -0.504 51.851 52.037 0.530 0.000 0.928 159 A CB 0.054 19.294 19.000 0.400 0.000 1.006 159 A HN 0.826 nan 8.150 nan 0.000 0.520 160 W N 2.065 123.570 121.300 0.343 0.000 2.481 160 W HA 0.345 5.003 4.660 -0.002 0.000 0.320 160 W C -0.925 175.769 176.519 0.292 0.000 1.209 160 W CA -0.311 57.183 57.345 0.247 0.000 1.400 160 W CB 0.430 30.040 29.460 0.250 0.000 1.361 160 W HN 0.250 nan 8.180 nan 0.000 0.456 161 N N 7.746 126.225 118.700 -0.368 0.000 2.623 161 N HA 0.240 4.972 4.740 -0.013 0.000 0.256 161 N C -2.006 173.217 175.510 -0.479 0.000 1.045 161 N CA -2.023 50.854 53.050 -0.288 0.000 0.863 161 N CB 1.728 39.883 38.487 -0.554 0.000 1.182 161 N HN 0.061 nan 8.380 nan 0.000 0.523 162 P HA -0.095 nan 4.420 nan 0.000 0.217 162 P C 0.857 178.045 177.300 -0.186 0.000 1.148 162 P CA 1.176 64.119 63.100 -0.262 0.000 0.828 162 P CB 0.335 32.032 31.700 -0.006 0.000 0.783 163 A N -0.872 121.865 122.820 -0.138 0.000 2.121 163 A HA -0.146 4.166 4.320 -0.013 0.000 0.218 163 A C 1.577 179.067 177.584 -0.157 0.000 1.154 163 A CA 1.722 53.694 52.037 -0.109 0.000 0.679 163 A CB -0.796 18.166 19.000 -0.063 0.000 0.795 163 A HN 0.083 nan 8.150 nan 0.000 0.458 164 D N -1.448 118.807 120.400 -0.241 0.000 2.441 164 D HA 0.130 4.762 4.640 -0.013 0.000 0.210 164 D C 1.359 177.482 176.300 -0.294 0.000 1.102 164 D CA -0.163 53.676 54.000 -0.268 0.000 0.840 164 D CB 0.190 40.796 40.800 -0.325 0.000 0.990 164 D HN 0.160 nan 8.370 nan 0.000 0.505 165 L N 1.408 122.439 121.223 -0.321 0.000 2.051 165 L HA -0.188 4.144 4.340 -0.013 0.000 0.214 165 L C 2.109 178.860 176.870 -0.199 0.000 1.076 165 L CA 1.669 56.320 54.840 -0.315 0.000 0.758 165 L CB -0.525 41.339 42.059 -0.326 0.000 0.890 165 L HN 0.018 nan 8.230 nan 0.000 0.433 166 E N -0.424 119.683 120.200 -0.154 0.000 2.204 166 E HA -0.179 4.163 4.350 -0.013 0.000 0.195 166 E C 2.036 178.564 176.600 -0.119 0.000 0.990 166 E CA 0.784 57.118 56.400 -0.109 0.000 0.821 166 E CB -0.080 29.570 29.700 -0.083 0.000 0.750 166 E HN 0.551 nan 8.360 nan 0.000 0.477 167 K N -0.244 120.056 120.400 -0.166 0.000 2.400 167 K HA 0.140 4.452 4.320 -0.013 0.000 0.194 167 K C 0.921 177.380 176.600 -0.234 0.000 1.033 167 K CA 0.106 56.278 56.287 -0.191 0.000 1.021 167 K CB 0.185 32.541 32.500 -0.240 0.000 0.808 167 K HN 0.097 nan 8.250 nan 0.000 0.505 168 M N 0.284 119.748 119.600 -0.226 0.000 2.235 168 M HA 0.146 4.618 4.480 -0.013 0.000 0.351 168 M C 1.193 177.464 176.300 -0.048 0.000 1.178 168 M CA -0.257 54.923 55.300 -0.201 0.000 1.143 168 M CB 1.376 33.841 32.600 -0.225 0.000 1.530 168 M HN 0.019 nan 8.290 nan 0.000 0.461 169 A N 3.773 126.616 122.820 0.038 0.000 2.015 169 A HA 0.137 4.449 4.320 -0.013 0.000 0.219 169 A C 0.764 178.553 177.584 0.342 0.000 1.163 169 A CA 1.139 53.324 52.037 0.246 0.000 0.646 169 A CB 0.152 19.347 19.000 0.326 0.000 0.806 169 A HN 0.748 nan 8.150 nan 0.000 0.448 170 L N -0.733 120.629 121.223 0.232 0.000 2.526 170 L HA 0.393 4.725 4.340 -0.013 0.000 0.263 170 L C -3.051 173.878 176.870 0.098 0.000 0.943 170 L CA -2.204 52.771 54.840 0.225 0.000 0.859 170 L CB 2.634 44.874 42.059 0.302 0.000 1.313 170 L HN -0.061 nan 8.230 nan 0.000 0.406 171 P HA 0.258 nan 4.420 nan 0.000 0.275 171 P C -2.545 174.814 177.300 0.098 0.000 1.228 171 P CA -1.089 62.025 63.100 0.022 0.000 0.786 171 P CB 0.147 31.925 31.700 0.130 0.000 0.927 172 P HA -0.042 nan 4.420 nan 0.000 0.262 172 P C 0.214 177.709 177.300 0.326 0.000 1.182 172 P CA 0.391 63.457 63.100 -0.058 0.000 0.761 172 P CB 0.167 31.851 31.700 -0.027 0.000 0.795 173 C N 1.607 121.135 119.300 0.380 0.000 2.564 173 C HA -0.016 4.436 4.460 -0.013 0.000 0.281 173 C C 1.110 176.343 174.990 0.405 0.000 1.314 173 C CA 0.446 59.696 59.018 0.387 0.000 1.706 173 C CB -1.734 26.255 27.740 0.414 0.000 2.109 173 C HN 0.685 nan 8.230 nan 0.000 0.502 174 H N -0.336 119.036 119.070 0.504 0.000 2.969 174 H HA 0.409 4.958 4.556 -0.011 0.000 0.269 174 H C 0.877 176.500 175.328 0.491 0.000 1.223 174 H CA -0.244 56.023 56.048 0.366 0.000 1.400 174 H CB -0.115 29.864 29.762 0.362 0.000 1.500 174 H HN 0.293 nan 8.280 nan 0.000 0.486 175 M N 2.392 122.226 119.600 0.390 0.000 2.132 175 M HA 0.031 4.503 4.480 -0.013 0.000 0.263 175 M C -0.328 176.323 176.300 0.585 0.000 1.065 175 M CA 1.469 57.054 55.300 0.475 0.000 1.122 175 M CB 0.148 32.973 32.600 0.374 0.000 1.365 175 M HN 0.685 nan 8.290 nan 0.000 0.411 176 F N -2.133 118.003 119.950 0.311 0.000 2.807 176 F HA 0.523 5.041 4.527 -0.015 0.000 0.316 176 F C -1.268 174.581 175.800 0.083 0.000 1.162 176 F CA -2.406 55.730 58.000 0.228 0.000 0.910 176 F CB 0.695 39.789 39.000 0.156 0.000 1.314 176 F HN 0.074 nan 8.300 nan 0.000 0.454 177 C N 0.621 120.021 119.300 0.166 0.000 3.090 177 C HA 0.858 5.310 4.460 -0.013 0.000 0.305 177 C C -1.264 173.710 174.990 -0.026 0.000 1.292 177 C CA -0.545 58.407 59.018 -0.111 0.000 1.482 177 C CB 1.584 29.142 27.740 -0.304 0.000 1.897 177 C HN 1.247 nan 8.230 nan 0.000 0.469 178 Q N 0.814 120.525 119.800 -0.148 0.000 2.340 178 Q HA 0.691 5.023 4.340 -0.013 0.000 0.268 178 Q C -1.797 174.048 176.000 -0.258 0.000 1.031 178 Q CA -0.369 55.387 55.803 -0.079 0.000 0.804 178 Q CB 1.368 30.151 28.738 0.075 0.000 1.286 178 Q HN 0.729 nan 8.270 nan 0.000 0.448 179 F N 2.340 122.368 119.950 0.130 0.000 2.432 179 F HA 0.480 4.998 4.527 -0.014 0.000 0.329 179 F C -0.648 175.264 175.800 0.187 0.000 1.076 179 F CA -0.593 57.492 58.000 0.141 0.000 1.018 179 F CB 1.188 40.243 39.000 0.092 0.000 1.201 179 F HN 0.508 nan 8.300 nan 0.000 0.489 180 Y N 1.332 121.752 120.300 0.199 0.000 2.396 180 Y HA 0.604 5.146 4.550 -0.014 0.000 0.332 180 Y C -1.661 174.261 175.900 0.036 0.000 1.034 180 Y CA -1.039 57.095 58.100 0.057 0.000 1.057 180 Y CB 1.483 39.907 38.460 -0.059 0.000 1.220 180 Y HN 0.310 nan 8.280 nan 0.000 0.440 181 V N 6.559 126.360 119.914 -0.189 0.000 2.348 181 V HA 0.232 4.344 4.120 -0.013 0.000 0.270 181 V C -0.338 175.683 176.094 -0.122 0.000 1.037 181 V CA -0.454 61.808 62.300 -0.063 0.000 0.872 181 V CB 0.254 32.019 31.823 -0.097 0.000 1.002 181 V HN 0.783 nan 8.190 nan 0.000 0.464 182 H N 3.293 122.452 119.070 0.148 0.000 2.615 182 H HA 0.417 4.965 4.556 -0.013 0.000 0.363 182 H C 0.326 175.763 175.328 0.181 0.000 1.148 182 H CA -0.143 56.020 56.048 0.192 0.000 1.401 182 H CB 0.659 30.566 29.762 0.241 0.000 1.461 182 H HN 0.515 nan 8.280 nan 0.000 0.588 183 I N 3.180 123.900 120.570 0.249 0.000 2.779 183 I HA 0.069 4.231 4.170 -0.013 0.000 0.285 183 I C -1.809 174.415 176.117 0.178 0.000 1.134 183 I CA -1.686 59.712 61.300 0.163 0.000 1.398 183 I CB 0.453 38.454 38.000 0.001 0.000 1.404 183 I HN 0.447 nan 8.210 nan 0.000 0.587 184 P HA 0.057 nan 4.420 nan 0.000 0.268 184 P C -1.263 176.112 177.300 0.124 0.000 1.205 184 P CA 0.049 63.231 63.100 0.137 0.000 0.771 184 P CB 0.506 32.273 31.700 0.111 0.000 0.858 185 S N 2.895 118.684 115.700 0.148 0.000 2.442 185 S HA 0.328 4.790 4.470 -0.013 0.000 0.297 185 S C 0.318 175.061 174.600 0.238 0.000 1.131 185 S CA -0.289 57.996 58.200 0.142 0.000 1.092 185 S CB 0.390 63.645 63.200 0.092 0.000 0.998 185 S HN 0.568 nan 8.310 nan 0.000 0.478 186 N N 2.216 121.008 118.700 0.153 0.000 2.213 186 N HA -0.323 4.409 4.740 -0.013 0.000 0.179 186 N C 0.575 176.095 175.510 0.017 0.000 0.626 186 N CA 2.043 55.159 53.050 0.110 0.000 1.436 186 N CB -1.145 37.480 38.487 0.230 0.000 1.439 186 N HN 0.811 nan 8.380 nan 0.000 0.407 187 N N -0.461 118.161 118.700 -0.131 0.000 2.301 187 N HA 0.282 5.014 4.740 -0.013 0.000 0.247 187 N C -0.643 174.751 175.510 -0.194 0.000 1.347 187 N CA 0.011 52.974 53.050 -0.145 0.000 0.844 187 N CB -0.329 38.063 38.487 -0.158 0.000 1.332 187 N HN 0.574 nan 8.380 nan 0.000 0.494 188 H N -0.052 119.035 119.070 0.030 0.000 2.544 188 H HA 0.697 5.245 4.556 -0.013 0.000 0.365 188 H C 1.390 176.741 175.328 0.038 0.000 1.268 188 H CA 0.375 56.441 56.048 0.031 0.000 1.400 188 H CB 0.574 30.355 29.762 0.032 0.000 1.538 188 H HN 0.652 nan 8.280 nan 0.000 0.597 189 R N 1.249 121.849 120.500 0.166 0.000 2.679 189 R HA 0.181 4.513 4.340 -0.013 0.000 0.268 189 R C -2.453 173.921 176.300 0.123 0.000 1.044 189 R CA -1.405 54.760 56.100 0.108 0.000 1.105 189 R CB -1.539 28.810 30.300 0.081 0.000 0.989 189 R HN 0.553 nan 8.270 nan 0.000 0.447 190 P HA 0.101 nan 4.420 nan 0.000 0.269 190 P C -0.721 176.667 177.300 0.147 0.000 1.215 190 P CA -0.057 63.128 63.100 0.142 0.000 0.780 190 P CB 0.614 32.392 31.700 0.129 0.000 0.898 191 E N 0.718 121.038 120.200 0.199 0.000 2.202 191 E HA 0.491 4.833 4.350 -0.013 0.000 0.272 191 E C -0.963 175.830 176.600 0.321 0.000 0.951 191 E CA -0.936 55.592 56.400 0.214 0.000 0.813 191 E CB 1.322 31.110 29.700 0.148 0.000 1.151 191 E HN 0.212 nan 8.360 nan 0.000 0.398 192 L N 1.479 122.867 121.223 0.275 0.000 2.305 192 L HA 0.387 4.719 4.340 -0.013 0.000 0.284 192 L C -0.884 176.209 176.870 0.373 0.000 1.013 192 L CA 0.035 55.053 54.840 0.297 0.000 0.819 192 L CB 1.545 43.721 42.059 0.196 0.000 1.227 192 L HN 0.355 nan 8.230 nan 0.000 0.417 193 S N 3.287 119.248 115.700 0.435 0.000 2.681 193 S HA 0.686 5.148 4.470 -0.013 0.000 0.299 193 S C -1.260 173.553 174.600 0.356 0.000 1.113 193 S CA -0.564 57.874 58.200 0.397 0.000 1.013 193 S CB 1.566 65.021 63.200 0.426 0.000 1.076 193 S HN 0.816 nan 8.310 nan 0.000 0.534 194 C N 2.186 121.642 119.300 0.259 0.000 2.535 194 C HA 0.647 5.099 4.460 -0.013 0.000 0.319 194 C C -1.026 173.960 174.990 -0.008 0.000 1.171 194 C CA -0.386 58.668 59.018 0.060 0.000 1.394 194 C CB 0.757 28.599 27.740 0.169 0.000 1.990 194 C HN 0.954 nan 8.230 nan 0.000 0.466 195 Q N 4.255 123.964 119.800 -0.152 0.000 2.341 195 Q HA 0.654 4.986 4.340 -0.013 0.000 0.268 195 Q C -1.393 174.456 176.000 -0.251 0.000 1.013 195 Q CA -0.582 55.105 55.803 -0.194 0.000 0.798 195 Q CB 1.527 30.186 28.738 -0.131 0.000 1.253 195 Q HN 0.817 nan 8.270 nan 0.000 0.457 196 L N 4.482 125.505 121.223 -0.334 0.000 2.309 196 L HA 0.475 4.807 4.340 -0.013 0.000 0.282 196 L C -1.909 174.724 176.870 -0.395 0.000 1.036 196 L CA -0.400 54.173 54.840 -0.446 0.000 0.806 196 L CB 1.164 42.879 42.059 -0.573 0.000 1.220 196 L HN 0.683 nan 8.230 nan 0.000 0.429 197 Y N 4.131 124.046 120.300 -0.641 0.000 2.334 197 Y HA 0.459 5.001 4.550 -0.014 0.000 0.336 197 Y C -0.480 175.235 175.900 -0.308 0.000 0.960 197 Y CA -0.243 57.545 58.100 -0.519 0.000 1.164 197 Y CB 1.053 39.010 38.460 -0.838 0.000 1.155 197 Y HN 0.724 nan 8.280 nan 0.000 0.478 198 Q N 6.647 126.225 119.800 -0.370 0.000 2.368 198 Q HA 0.256 4.588 4.340 -0.013 0.000 0.263 198 Q C 0.831 176.768 176.000 -0.105 0.000 1.009 198 Q CA -0.695 55.087 55.803 -0.035 0.000 0.818 198 Q CB 0.982 29.821 28.738 0.169 0.000 1.239 198 Q HN 0.979 nan 8.270 nan 0.000 0.464 199 R N 1.032 121.624 120.500 0.153 0.000 2.115 199 R HA 0.009 4.341 4.340 -0.013 0.000 0.230 199 R C -0.226 176.185 176.300 0.184 0.000 1.111 199 R CA 1.088 57.319 56.100 0.218 0.000 0.976 199 R CB 0.143 30.556 30.300 0.188 0.000 0.870 199 R HN 0.400 nan 8.270 nan 0.000 0.445 200 S N -0.141 115.679 115.700 0.201 0.000 2.614 200 S HA 0.527 4.989 4.470 -0.013 0.000 0.275 200 S C -0.942 173.770 174.600 0.186 0.000 1.161 200 S CA -1.116 57.242 58.200 0.264 0.000 0.969 200 S CB 1.596 65.011 63.200 0.358 0.000 1.059 200 S HN 0.261 nan 8.310 nan 0.000 0.482 201 C N 2.240 121.528 119.300 -0.019 0.000 2.346 201 C HA 0.579 5.031 4.460 -0.013 0.000 0.326 201 C C -0.068 174.637 174.990 -0.475 0.000 1.224 201 C CA -0.763 58.181 59.018 -0.122 0.000 1.408 201 C CB 0.425 28.107 27.740 -0.097 0.000 2.089 201 C HN 0.949 nan 8.230 nan 0.000 0.456 202 D N 3.805 124.092 120.400 -0.188 0.000 2.435 202 D HA 0.121 4.753 4.640 -0.013 0.000 0.230 202 D C 1.222 177.553 176.300 0.052 0.000 1.215 202 D CA -0.191 53.774 54.000 -0.058 0.000 0.947 202 D CB 0.518 41.480 40.800 0.270 0.000 1.048 202 D HN 0.393 nan 8.370 nan 0.000 0.512 203 M N 2.427 122.017 119.600 -0.018 0.000 2.106 203 M HA -0.081 4.391 4.480 -0.013 0.000 0.259 203 M C 1.965 178.410 176.300 0.242 0.000 1.068 203 M CA 1.276 56.630 55.300 0.090 0.000 1.100 203 M CB -1.157 31.422 32.600 -0.034 0.000 1.351 203 M HN 0.484 nan 8.290 nan 0.000 0.404 204 G N -0.517 108.428 108.800 0.241 0.000 2.404 204 G HA2 -0.120 3.832 3.960 -0.013 0.000 0.215 204 G HA3 -0.120 3.832 3.960 -0.013 0.000 0.215 204 G C 1.639 176.645 174.900 0.175 0.000 1.174 204 G CA 0.472 45.704 45.100 0.220 0.000 0.780 204 G HN 0.408 nan 8.290 nan 0.000 0.537 205 L N -0.531 120.819 121.223 0.211 0.000 2.416 205 L HA 0.337 4.669 4.340 -0.013 0.000 0.188 205 L C 2.914 179.933 176.870 0.249 0.000 1.145 205 L CA 1.170 56.116 54.840 0.177 0.000 0.826 205 L CB -0.439 41.699 42.059 0.132 0.000 1.064 205 L HN 0.249 nan 8.230 nan 0.000 0.490 206 G N -0.397 108.526 108.800 0.205 0.000 2.433 206 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.216 206 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.216 206 G C 1.500 176.570 174.900 0.285 0.000 1.186 206 G CA 1.016 46.248 45.100 0.220 0.000 0.779 206 G HN 0.259 nan 8.290 nan 0.000 0.543 207 V N 2.265 122.331 119.914 0.253 0.000 2.250 207 V HA -0.181 3.931 4.120 -0.013 0.000 0.250 207 V C 0.466 176.669 176.094 0.183 0.000 1.060 207 V CA 2.574 65.029 62.300 0.258 0.000 1.030 207 V CB -1.230 30.738 31.823 0.242 0.000 0.643 207 V HN 0.314 nan 8.190 nan 0.000 0.445 208 P HA -0.126 nan 4.420 nan 0.000 0.216 208 P C 1.564 178.725 177.300 -0.232 0.000 1.150 208 P CA 1.520 64.513 63.100 -0.178 0.000 0.837 208 P CB -0.116 31.436 31.700 -0.247 0.000 0.786 209 F N -0.305 119.601 119.950 -0.074 0.000 2.146 209 F HA -0.125 4.395 4.527 -0.013 0.000 0.298 209 F C 2.019 177.753 175.800 -0.110 0.000 1.096 209 F CA 1.553 59.494 58.000 -0.099 0.000 1.275 209 F CB -1.498 37.464 39.000 -0.063 0.000 1.008 209 F HN -0.068 nan 8.300 nan 0.000 0.480 210 N N 0.440 119.228 118.700 0.146 0.000 2.120 210 N HA -0.163 4.569 4.740 -0.013 0.000 0.188 210 N C 1.902 177.395 175.510 -0.028 0.000 1.024 210 N CA 1.257 54.359 53.050 0.086 0.000 0.852 210 N CB -0.251 38.360 38.487 0.206 0.000 1.003 210 N HN 0.182 nan 8.380 nan 0.000 0.424 211 I N 1.117 121.657 120.570 -0.051 0.000 2.163 211 I HA -0.290 3.872 4.170 -0.013 0.000 0.243 211 I C 2.489 178.250 176.117 -0.593 0.000 1.085 211 I CA 1.010 62.159 61.300 -0.251 0.000 1.347 211 I CB -0.382 37.436 38.000 -0.303 0.000 1.044 211 I HN 0.196 nan 8.210 nan 0.000 0.408 212 A N -0.374 122.127 122.820 -0.532 0.000 1.902 212 A HA -0.252 4.060 4.320 -0.013 0.000 0.217 212 A C 2.484 179.872 177.584 -0.328 0.000 1.181 212 A CA 2.251 53.939 52.037 -0.583 0.000 0.623 212 A CB -0.858 17.843 19.000 -0.498 0.000 0.818 212 A HN 0.414 nan 8.150 nan 0.000 0.443 213 S N -1.727 113.814 115.700 -0.264 0.000 2.359 213 S HA -0.189 4.273 4.470 -0.013 0.000 0.224 213 S C 1.896 176.287 174.600 -0.348 0.000 1.035 213 S CA 1.725 59.776 58.200 -0.248 0.000 1.018 213 S CB -0.509 62.559 63.200 -0.220 0.000 0.876 213 S HN 0.617 nan 8.310 nan 0.000 0.448 214 Y N 1.323 121.374 120.300 -0.414 0.000 2.395 214 Y HA 0.215 4.756 4.550 -0.015 0.000 0.293 214 Y C 2.566 178.147 175.900 -0.532 0.000 1.123 214 Y CA 0.600 58.426 58.100 -0.456 0.000 1.227 214 Y CB -0.517 37.590 38.460 -0.588 0.000 1.012 214 Y HN 0.374 nan 8.280 nan 0.000 0.552 215 A N -0.022 122.444 122.820 -0.590 0.000 1.902 215 A HA -0.149 4.162 4.320 -0.013 0.000 0.217 215 A C 2.206 179.803 177.584 0.022 0.000 1.181 215 A CA 1.338 53.189 52.037 -0.309 0.000 0.623 215 A CB -0.941 17.814 19.000 -0.408 0.000 0.818 215 A HN 0.466 nan 8.150 nan 0.000 0.443 216 L N -1.200 120.061 121.223 0.064 0.000 1.994 216 L HA -0.176 4.156 4.340 -0.013 0.000 0.208 216 L C 2.573 179.419 176.870 -0.041 0.000 1.071 216 L CA 1.367 56.223 54.840 0.026 0.000 0.745 216 L CB -0.438 41.581 42.059 -0.066 0.000 0.892 216 L HN 0.480 nan 8.230 nan 0.000 0.431 217 L N -0.543 120.645 121.223 -0.059 0.000 2.042 217 L HA -0.219 4.113 4.340 -0.013 0.000 0.210 217 L C 2.435 179.324 176.870 0.032 0.000 1.076 217 L CA 2.129 56.953 54.840 -0.027 0.000 0.749 217 L CB -0.778 41.270 42.059 -0.017 0.000 0.893 217 L HN 0.176 nan 8.230 nan 0.000 0.432 218 T N -1.408 113.229 114.554 0.140 0.000 2.708 218 T HA -0.216 4.126 4.350 -0.013 0.000 0.266 218 T C 1.985 176.743 174.700 0.097 0.000 1.037 218 T CA 1.702 63.937 62.100 0.224 0.000 1.146 218 T CB -0.749 68.300 68.868 0.302 0.000 0.865 218 T HN 0.486 nan 8.240 nan 0.000 0.435 219 C N 1.006 120.342 119.300 0.061 0.000 2.429 219 C HA 0.031 4.483 4.460 -0.013 0.000 0.277 219 C C 2.803 177.782 174.990 -0.018 0.000 1.262 219 C CA 0.575 59.613 59.018 0.033 0.000 1.733 219 C CB -1.129 26.613 27.740 0.003 0.000 2.010 219 C HN 0.555 nan 8.230 nan 0.000 0.483 220 M N 0.335 119.857 119.600 -0.130 0.000 2.067 220 M HA -0.120 4.352 4.480 -0.013 0.000 0.260 220 M C 2.037 178.328 176.300 -0.015 0.000 1.069 220 M CA 1.959 57.107 55.300 -0.252 0.000 1.117 220 M CB -0.447 31.854 32.600 -0.499 0.000 1.334 220 M HN 0.319 nan 8.290 nan 0.000 0.407 221 I N 0.002 120.531 120.570 -0.068 0.000 2.226 221 I HA -0.271 3.890 4.170 -0.013 0.000 0.245 221 I C 2.709 178.807 176.117 -0.033 0.000 1.100 221 I CA 1.224 62.466 61.300 -0.097 0.000 1.374 221 I CB -0.674 37.131 38.000 -0.324 0.000 1.057 221 I HN 0.282 nan 8.210 nan 0.000 0.413 222 A N 0.165 122.987 122.820 0.004 0.000 1.877 222 A HA -0.294 4.018 4.320 -0.013 0.000 0.216 222 A C 2.368 179.998 177.584 0.077 0.000 1.186 222 A CA 1.845 53.908 52.037 0.044 0.000 0.620 222 A CB -1.117 17.934 19.000 0.084 0.000 0.822 222 A HN 0.524 nan 8.150 nan 0.000 0.443 223 H N -0.083 119.004 119.070 0.028 0.000 2.319 223 H HA -0.094 4.454 4.556 -0.014 0.000 0.299 223 H C 1.795 177.156 175.328 0.055 0.000 1.092 223 H CA 2.167 58.248 56.048 0.056 0.000 1.302 223 H CB -0.041 29.784 29.762 0.105 0.000 1.373 223 H HN 0.236 nan 8.280 nan 0.000 0.497 224 V N -0.002 120.010 119.914 0.163 0.000 3.217 224 V HA -0.142 3.970 4.120 -0.013 0.000 0.264 224 V C 2.131 178.211 176.094 -0.022 0.000 1.135 224 V CA 1.024 63.364 62.300 0.066 0.000 1.142 224 V CB -0.296 31.616 31.823 0.149 0.000 0.754 224 V HN 0.515 nan 8.190 nan 0.000 0.484 225 C N 0.062 119.344 119.300 -0.029 0.000 2.974 225 C HA 0.257 4.709 4.460 -0.013 0.000 0.282 225 C C 0.731 175.688 174.990 -0.055 0.000 1.292 225 C CA -0.720 58.269 59.018 -0.049 0.000 1.710 225 C CB -1.209 26.498 27.740 -0.056 0.000 2.036 225 C HN 0.689 nan 8.230 nan 0.000 0.629 226 D N 0.829 121.184 120.400 -0.075 0.000 2.800 226 D HA -0.141 4.491 4.640 -0.013 0.000 0.232 226 D C -0.256 176.027 176.300 -0.028 0.000 1.137 226 D CA 0.948 54.904 54.000 -0.073 0.000 0.718 226 D CB -1.250 39.510 40.800 -0.067 0.000 1.084 226 D HN 0.459 nan 8.370 nan 0.000 0.432 227 L N -0.459 120.762 121.223 -0.004 0.000 2.286 227 L HA 0.517 4.849 4.340 -0.013 0.000 0.265 227 L C 0.656 177.562 176.870 0.059 0.000 1.012 227 L CA -0.992 53.869 54.840 0.035 0.000 0.818 227 L CB 1.435 43.520 42.059 0.044 0.000 1.337 227 L HN -0.268 nan 8.230 nan 0.000 0.438 228 D N 0.860 121.309 120.400 0.082 0.000 2.217 228 D HA 0.385 5.017 4.640 -0.013 0.000 0.248 228 D C -2.436 173.934 176.300 0.116 0.000 1.008 228 D CA -1.233 52.822 54.000 0.092 0.000 0.914 228 D CB 1.761 42.611 40.800 0.084 0.000 1.182 228 D HN 0.179 nan 8.370 nan 0.000 0.451 229 P HA 0.199 nan 4.420 nan 0.000 0.279 229 P C -0.020 177.373 177.300 0.154 0.000 1.239 229 P CA -0.252 62.939 63.100 0.151 0.000 0.789 229 P CB 1.581 33.369 31.700 0.146 0.000 0.933 230 G N 2.438 111.357 108.800 0.197 0.000 2.968 230 G HA2 0.179 4.131 3.960 -0.013 0.000 0.206 230 G HA3 0.179 4.131 3.960 -0.013 0.000 0.206 230 G C -0.516 174.494 174.900 0.184 0.000 2.051 230 G CA 0.029 45.230 45.100 0.168 0.000 0.773 230 G HN 0.435 nan 8.290 nan 0.000 0.741 231 D N -0.533 120.001 120.400 0.225 0.000 2.269 231 D HA 0.475 5.107 4.640 -0.013 0.000 0.244 231 D C -1.600 174.875 176.300 0.291 0.000 0.992 231 D CA -0.298 53.834 54.000 0.219 0.000 0.894 231 D CB 2.647 43.532 40.800 0.142 0.000 1.248 231 D HN 0.048 nan 8.370 nan 0.000 0.468 232 F N 1.941 121.988 119.950 0.162 0.000 2.426 232 F HA 0.494 5.013 4.527 -0.014 0.000 0.348 232 F C -1.262 174.641 175.800 0.172 0.000 1.124 232 F CA -0.944 57.141 58.000 0.141 0.000 1.008 232 F CB 0.537 39.609 39.000 0.120 0.000 1.139 232 F HN 0.102 nan 8.300 nan 0.000 0.452 233 I N 6.092 126.281 120.570 -0.635 0.000 2.389 233 I HA 0.243 4.405 4.170 -0.013 0.000 0.288 233 I C -0.781 174.861 176.117 -0.792 0.000 0.999 233 I CA -0.393 60.585 61.300 -0.537 0.000 1.129 233 I CB 1.616 39.458 38.000 -0.264 0.000 1.288 233 I HN 0.604 nan 8.210 nan 0.000 0.444 234 H N 5.796 124.430 119.070 -0.727 0.000 2.641 234 H HA 0.598 5.145 4.556 -0.014 0.000 0.295 234 H C -1.095 174.037 175.328 -0.327 0.000 1.070 234 H CA -0.752 54.984 56.048 -0.519 0.000 1.257 234 H CB 0.863 30.476 29.762 -0.249 0.000 1.393 234 H HN 0.372 nan 8.280 nan 0.000 0.464 235 V N 6.952 126.795 119.914 -0.118 0.000 2.481 235 V HA 0.251 4.363 4.120 -0.013 0.000 0.286 235 V C 0.090 175.941 176.094 -0.405 0.000 1.042 235 V CA -0.314 61.832 62.300 -0.256 0.000 0.928 235 V CB 1.418 33.095 31.823 -0.243 0.000 0.986 235 V HN 0.816 nan 8.190 nan 0.000 0.462 236 M N 2.813 122.140 119.600 -0.455 0.000 2.464 236 M HA 0.567 5.039 4.480 -0.013 0.000 0.308 236 M C 0.843 176.835 176.300 -0.513 0.000 1.127 236 M CA -0.382 54.633 55.300 -0.474 0.000 0.913 236 M CB 2.214 34.619 32.600 -0.324 0.000 1.689 236 M HN 0.705 nan 8.290 nan 0.000 0.445 237 G N -0.011 108.545 108.800 -0.407 0.000 2.568 237 G HA2 0.008 3.960 3.960 -0.013 0.000 0.212 237 G HA3 0.008 3.960 3.960 -0.013 0.000 0.212 237 G C -0.291 174.671 174.900 0.104 0.000 1.821 237 G CA 0.075 45.089 45.100 -0.144 0.000 0.904 237 G HN 0.686 nan 8.290 nan 0.000 0.566 238 D N 0.425 120.999 120.400 0.291 0.000 2.374 238 D HA 0.162 4.794 4.640 -0.013 0.000 0.240 238 D C -0.654 175.790 176.300 0.240 0.000 1.229 238 D CA -0.383 53.811 54.000 0.323 0.000 0.895 238 D CB 0.322 41.292 40.800 0.283 0.000 1.046 238 D HN 0.118 nan 8.370 nan 0.000 0.498 239 C N 8.143 127.525 119.300 0.136 0.000 2.239 239 C HA 0.480 4.932 4.460 -0.013 0.000 0.325 239 C C -0.248 174.776 174.990 0.058 0.000 1.231 239 C CA -0.475 58.546 59.018 0.004 0.000 1.652 239 C CB -0.833 26.869 27.740 -0.064 0.000 2.284 239 C HN 0.731 nan 8.230 nan 0.000 0.499 240 H N 3.837 122.892 119.070 -0.025 0.000 2.907 240 H HA 0.735 5.282 4.556 -0.014 0.000 0.361 240 H C -1.417 173.872 175.328 -0.065 0.000 1.194 240 H CA -1.405 54.602 56.048 -0.069 0.000 1.152 240 H CB 1.299 30.967 29.762 -0.158 0.000 1.867 240 H HN 0.544 nan 8.280 nan 0.000 0.561 241 I N 1.375 121.982 120.570 0.063 0.000 2.533 241 I HA 0.172 4.334 4.170 -0.013 0.000 0.290 241 I C -1.040 175.092 176.117 0.026 0.000 1.056 241 I CA -0.846 60.498 61.300 0.073 0.000 1.057 241 I CB 1.868 39.911 38.000 0.073 0.000 1.240 241 I HN 0.402 nan 8.210 nan 0.000 0.423 242 Y N 5.369 125.738 120.300 0.115 0.000 2.359 242 Y HA 0.155 4.696 4.550 -0.015 0.000 0.330 242 Y C 1.484 177.360 175.900 -0.039 0.000 1.143 242 Y CA 0.024 58.103 58.100 -0.035 0.000 1.318 242 Y CB 0.940 39.226 38.460 -0.290 0.000 1.234 242 Y HN 0.490 nan 8.280 nan 0.000 0.522 243 K N 0.918 121.384 120.400 0.110 0.000 2.020 243 K HA -0.210 4.102 4.320 -0.013 0.000 0.212 243 K C 1.110 177.759 176.600 0.081 0.000 1.050 243 K CA 1.906 58.239 56.287 0.076 0.000 0.929 243 K CB -0.200 32.330 32.500 0.050 0.000 0.714 243 K HN 0.785 nan 8.250 nan 0.000 0.443 244 D N -0.324 120.102 120.400 0.043 0.000 2.400 244 D HA -0.151 4.481 4.640 -0.013 0.000 0.242 244 D C 0.853 177.265 176.300 0.187 0.000 1.077 244 D CA 1.098 55.131 54.000 0.056 0.000 0.943 244 D CB -0.484 40.317 40.800 0.002 0.000 0.882 244 D HN 0.494 nan 8.370 nan 0.000 0.529 245 H N -0.916 118.216 119.070 0.103 0.000 2.927 245 H HA 0.294 4.842 4.556 -0.013 0.000 0.255 245 H C 2.066 177.440 175.328 0.077 0.000 0.974 245 H CA -0.313 55.794 56.048 0.098 0.000 1.199 245 H CB 0.788 30.637 29.762 0.146 0.000 1.447 245 H HN -0.000 nan 8.280 nan 0.000 0.467 246 I N 1.540 122.227 120.570 0.195 0.000 2.185 246 I HA -0.333 3.829 4.170 -0.013 0.000 0.246 246 I C 2.522 178.687 176.117 0.080 0.000 1.088 246 I CA 1.673 63.040 61.300 0.112 0.000 1.347 246 I CB -0.223 37.821 38.000 0.073 0.000 1.041 246 I HN 0.408 nan 8.210 nan 0.000 0.415 247 E N 1.589 121.837 120.200 0.079 0.000 2.033 247 E HA -0.278 4.063 4.350 -0.013 0.000 0.199 247 E C 2.144 178.773 176.600 0.048 0.000 1.011 247 E CA 1.751 58.184 56.400 0.055 0.000 0.815 247 E CB -0.149 29.584 29.700 0.055 0.000 0.755 247 E HN 0.479 nan 8.360 nan 0.000 0.451 248 A N 0.452 123.306 122.820 0.056 0.000 2.216 248 A HA -0.040 4.272 4.320 -0.013 0.000 0.214 248 A C 1.877 179.480 177.584 0.032 0.000 1.160 248 A CA 0.596 52.654 52.037 0.035 0.000 0.725 248 A CB -0.084 18.928 19.000 0.021 0.000 0.784 248 A HN 0.335 nan 8.150 nan 0.000 0.472 249 L N -1.536 119.715 121.223 0.047 0.000 2.425 249 L HA 0.044 4.376 4.340 -0.013 0.000 0.215 249 L C 2.295 179.183 176.870 0.029 0.000 1.065 249 L CA 0.936 55.804 54.840 0.047 0.000 0.842 249 L CB -1.237 40.862 42.059 0.067 0.000 1.033 249 L HN 0.490 nan 8.230 nan 0.000 0.474 250 Q N 0.065 119.880 119.800 0.025 0.000 2.226 250 Q HA -0.229 4.102 4.340 -0.013 0.000 0.204 250 Q C 2.039 178.041 176.000 0.003 0.000 0.975 250 Q CA 1.636 57.446 55.803 0.012 0.000 0.866 250 Q CB 0.129 28.874 28.738 0.012 0.000 0.915 250 Q HN 0.669 nan 8.270 nan 0.000 0.440 251 Q N 0.081 119.882 119.800 0.002 0.000 2.123 251 Q HA -0.155 4.177 4.340 -0.013 0.000 0.196 251 Q C 1.953 177.932 176.000 -0.035 0.000 0.958 251 Q CA 0.833 56.629 55.803 -0.012 0.000 0.841 251 Q CB -0.399 28.336 28.738 -0.005 0.000 0.915 251 Q HN 0.267 nan 8.270 nan 0.000 0.455 252 Q N 1.244 121.027 119.800 -0.028 0.000 2.217 252 Q HA -0.178 4.154 4.340 -0.013 0.000 0.209 252 Q C 1.955 177.920 176.000 -0.058 0.000 0.988 252 Q CA 1.418 57.189 55.803 -0.054 0.000 0.878 252 Q CB -0.189 28.553 28.738 0.008 0.000 0.909 252 Q HN 0.516 nan 8.270 nan 0.000 0.424 253 L N 0.471 121.682 121.223 -0.020 0.000 2.456 253 L HA -0.115 4.217 4.340 -0.013 0.000 0.224 253 L C 2.433 179.282 176.870 -0.034 0.000 1.148 253 L CA 1.365 56.196 54.840 -0.015 0.000 0.825 253 L CB -0.379 41.678 42.059 -0.003 0.000 0.937 253 L HN 0.456 nan 8.230 nan 0.000 0.450 254 T N -3.529 110.994 114.554 -0.052 0.000 3.035 254 T HA 0.015 4.357 4.350 -0.013 0.000 0.259 254 T C 1.097 175.747 174.700 -0.083 0.000 1.078 254 T CA -0.247 61.824 62.100 -0.048 0.000 1.132 254 T CB -0.040 68.810 68.868 -0.031 0.000 0.900 254 T HN 0.162 nan 8.240 nan 0.000 0.480 255 R N 2.049 122.436 120.500 -0.188 0.000 2.442 255 R HA 0.472 4.803 4.340 -0.013 0.000 0.291 255 R C -0.338 175.822 176.300 -0.233 0.000 1.069 255 R CA -0.208 55.659 56.100 -0.388 0.000 1.022 255 R CB 0.547 30.277 30.300 -0.950 0.000 0.976 255 R HN 0.130 nan 8.270 nan 0.000 0.443 256 S N 3.793 119.459 115.700 -0.057 0.000 2.537 256 S HA 0.249 4.711 4.470 -0.013 0.000 0.275 256 S C -2.132 172.529 174.600 0.101 0.000 1.272 256 S CA -1.296 56.926 58.200 0.036 0.000 1.050 256 S CB 1.185 64.433 63.200 0.081 0.000 0.961 256 S HN 0.366 nan 8.310 nan 0.000 0.496 257 P HA 0.337 nan 4.420 nan 0.000 0.271 257 P C -0.473 176.865 177.300 0.063 0.000 1.216 257 P CA -0.365 62.771 63.100 0.061 0.000 0.771 257 P CB 0.606 32.295 31.700 -0.019 0.000 0.864 258 R N 3.764 124.321 120.500 0.095 0.000 2.607 258 R HA 0.524 4.856 4.340 -0.013 0.000 0.261 258 R C -1.997 174.297 176.300 -0.010 0.000 1.051 258 R CA -1.953 54.183 56.100 0.059 0.000 1.110 258 R CB -0.521 29.832 30.300 0.089 0.000 1.158 258 R HN 0.390 nan 8.270 nan 0.000 0.543 259 P HA 0.061 nan 4.420 nan 0.000 0.272 259 P C -0.738 176.624 177.300 0.104 0.000 1.223 259 P CA -0.003 63.084 63.100 -0.022 0.000 0.784 259 P CB 0.411 32.132 31.700 0.035 0.000 0.923 260 F N 2.316 122.341 119.950 0.125 0.000 2.450 260 F HA 0.209 4.728 4.527 -0.013 0.000 0.339 260 F C -0.959 174.930 175.800 0.148 0.000 1.146 260 F CA -1.836 56.242 58.000 0.130 0.000 1.267 260 F CB -1.109 37.943 39.000 0.086 0.000 1.178 260 F HN 0.279 nan 8.300 nan 0.000 0.585 261 P HA 0.216 nan 4.420 nan 0.000 0.286 261 P C -0.687 176.753 177.300 0.233 0.000 1.293 261 P CA -0.250 63.013 63.100 0.272 0.000 0.770 261 P CB 0.615 32.459 31.700 0.241 0.000 1.206 262 T N -2.684 111.969 114.554 0.165 0.000 2.930 262 T HA 0.651 4.993 4.350 -0.013 0.000 0.290 262 T C -0.696 174.036 174.700 0.054 0.000 1.052 262 T CA -0.817 61.364 62.100 0.135 0.000 1.017 262 T CB 1.232 70.163 68.868 0.105 0.000 1.137 262 T HN 0.340 nan 8.240 nan 0.000 0.511 263 L N 0.670 121.898 121.223 0.008 0.000 2.385 263 L HA 0.794 5.126 4.340 -0.013 0.000 0.273 263 L C -0.979 175.846 176.870 -0.076 0.000 0.990 263 L CA -0.194 54.569 54.840 -0.129 0.000 0.821 263 L CB 2.288 44.144 42.059 -0.339 0.000 1.279 263 L HN 0.850 nan 8.230 nan 0.000 0.412 264 S N 5.217 120.863 115.700 -0.089 0.000 2.532 264 S HA 0.681 5.143 4.470 -0.013 0.000 0.299 264 S C -0.918 173.602 174.600 -0.135 0.000 1.105 264 S CA -0.497 57.663 58.200 -0.066 0.000 1.018 264 S CB 1.369 64.551 63.200 -0.029 0.000 1.021 264 S HN 0.562 nan 8.310 nan 0.000 0.483 265 L N 3.638 124.759 121.223 -0.171 0.000 2.276 265 L HA 0.556 4.888 4.340 -0.013 0.000 0.286 265 L C -0.084 176.654 176.870 -0.221 0.000 1.024 265 L CA -0.526 54.112 54.840 -0.336 0.000 0.826 265 L CB 0.950 42.648 42.059 -0.601 0.000 1.211 265 L HN 0.510 nan 8.230 nan 0.000 0.422 266 N N 1.923 120.517 118.700 -0.176 0.000 2.469 266 N HA 0.607 5.338 4.740 -0.013 0.000 0.286 266 N C 0.216 175.665 175.510 -0.101 0.000 1.275 266 N CA -0.597 52.406 53.050 -0.079 0.000 0.790 266 N CB 1.602 40.062 38.487 -0.046 0.000 1.446 266 N HN 0.480 nan 8.380 nan 0.000 0.501 267 R N 0.051 120.517 120.500 -0.057 0.000 2.977 267 R HA -0.142 4.190 4.340 -0.013 0.000 0.492 267 R C -1.004 175.258 176.300 -0.063 0.000 0.642 267 R CA 1.368 57.427 56.100 -0.069 0.000 1.341 267 R CB -2.357 27.881 30.300 -0.103 0.000 2.048 267 R HN 1.198 nan 8.270 nan 0.000 0.403 268 S N -1.122 114.568 115.700 -0.016 0.000 3.527 268 S HA -0.187 4.275 4.470 -0.013 0.000 0.409 268 S C 0.086 174.657 174.600 -0.048 0.000 0.900 268 S CA 0.922 59.133 58.200 0.017 0.000 1.320 268 S CB -1.913 61.275 63.200 -0.020 0.000 0.915 268 S HN 0.373 nan 8.310 nan 0.000 0.575 269 I N 2.498 123.007 120.570 -0.102 0.000 2.529 269 I HA 0.412 4.573 4.170 -0.013 0.000 0.284 269 I C 1.686 177.710 176.117 -0.154 0.000 1.082 269 I CA 1.060 62.158 61.300 -0.336 0.000 1.406 269 I CB 1.358 38.738 38.000 -1.034 0.000 1.405 269 I HN 0.740 nan 8.210 nan 0.000 0.548 270 T N -0.590 113.871 114.554 -0.154 0.000 3.111 270 T HA 0.265 4.607 4.350 -0.013 0.000 0.284 270 T C -0.016 174.650 174.700 -0.057 0.000 0.983 270 T CA -0.366 61.684 62.100 -0.084 0.000 0.900 270 T CB -0.090 68.731 68.868 -0.079 0.000 1.132 270 T HN 0.519 nan 8.240 nan 0.000 0.531 271 D N 0.433 120.782 120.400 -0.085 0.000 2.896 271 D HA 0.310 4.942 4.640 -0.013 0.000 0.241 271 D C 0.664 176.986 176.300 0.037 0.000 1.188 271 D CA -0.667 53.320 54.000 -0.021 0.000 0.879 271 D CB 2.302 43.083 40.800 -0.031 0.000 1.553 271 D HN -0.029 nan 8.370 nan 0.000 0.515 272 I N 3.443 124.099 120.570 0.144 0.000 2.423 272 I HA -0.191 3.971 4.170 -0.013 0.000 0.254 272 I C 1.535 177.825 176.117 0.288 0.000 1.151 272 I CA 1.721 63.191 61.300 0.283 0.000 1.421 272 I CB 0.066 38.164 38.000 0.164 0.000 1.079 272 I HN 0.472 nan 8.210 nan 0.000 0.431 273 E N -0.389 119.907 120.200 0.160 0.000 2.489 273 E HA -0.070 4.272 4.350 -0.013 0.000 0.193 273 E C 0.740 177.408 176.600 0.114 0.000 1.057 273 E CA 0.230 56.718 56.400 0.146 0.000 0.866 273 E CB 0.042 29.801 29.700 0.099 0.000 0.916 273 E HN 0.500 nan 8.360 nan 0.000 0.500 274 D N -0.233 120.195 120.400 0.047 0.000 2.360 274 D HA 0.035 4.667 4.640 -0.013 0.000 0.210 274 D C -0.078 176.165 176.300 -0.094 0.000 1.047 274 D CA 0.112 54.078 54.000 -0.057 0.000 0.854 274 D CB 0.153 40.860 40.800 -0.156 0.000 0.936 274 D HN 0.029 nan 8.370 nan 0.000 0.514 275 F N 1.456 121.418 119.950 0.020 0.000 2.518 275 F HA 0.173 4.692 4.527 -0.014 0.000 0.359 275 F C 1.599 177.459 175.800 0.100 0.000 1.118 275 F CA 0.087 58.091 58.000 0.008 0.000 1.287 275 F CB 0.723 39.744 39.000 0.036 0.000 1.132 275 F HN -0.260 nan 8.300 nan 0.000 0.587 276 T N 0.553 115.281 114.554 0.291 0.000 2.865 276 T HA 0.333 4.675 4.350 -0.013 0.000 0.294 276 T C 0.673 175.585 174.700 0.354 0.000 1.119 276 T CA -0.977 61.271 62.100 0.246 0.000 1.007 276 T CB 1.222 70.161 68.868 0.118 0.000 1.225 276 T HN 0.642 nan 8.240 nan 0.000 0.515 277 L N 0.381 121.747 121.223 0.239 0.000 1.997 277 L HA -0.158 4.173 4.340 -0.013 0.000 0.216 277 L C 1.814 178.849 176.870 0.275 0.000 1.074 277 L CA 2.208 57.179 54.840 0.217 0.000 0.763 277 L CB -0.497 41.602 42.059 0.066 0.000 0.890 277 L HN 0.746 nan 8.230 nan 0.000 0.434 278 D N -0.081 120.411 120.400 0.154 0.000 2.351 278 D HA -0.151 4.481 4.640 -0.013 0.000 0.216 278 D C 1.473 177.814 176.300 0.069 0.000 0.968 278 D CA 0.780 54.839 54.000 0.098 0.000 0.899 278 D CB -0.201 40.630 40.800 0.051 0.000 0.907 278 D HN 0.445 nan 8.370 nan 0.000 0.514 279 D N -0.634 119.803 120.400 0.062 0.000 2.363 279 D HA -0.056 4.576 4.640 -0.013 0.000 0.220 279 D C 0.022 176.134 176.300 -0.313 0.000 0.994 279 D CA 0.263 54.181 54.000 -0.137 0.000 0.890 279 D CB 0.026 40.709 40.800 -0.195 0.000 0.906 279 D HN 0.206 nan 8.370 nan 0.000 0.530 280 F N 1.071 120.994 119.950 -0.045 0.000 2.404 280 F HA 0.255 4.774 4.527 -0.013 0.000 0.354 280 F C 0.876 176.603 175.800 -0.122 0.000 1.122 280 F CA -0.899 57.025 58.000 -0.126 0.000 1.080 280 F CB 0.832 39.722 39.000 -0.184 0.000 1.131 280 F HN -0.326 nan 8.300 nan 0.000 0.471 281 N N 5.474 124.167 118.700 -0.011 0.000 2.626 281 N HA 0.324 5.056 4.740 -0.013 0.000 0.242 281 N C -1.177 174.302 175.510 -0.051 0.000 1.005 281 N CA -0.136 52.902 53.050 -0.020 0.000 0.905 281 N CB 0.568 39.039 38.487 -0.028 0.000 1.128 281 N HN 0.578 nan 8.380 nan 0.000 0.512 282 I N 2.782 123.321 120.570 -0.052 0.000 2.304 282 I HA 0.171 4.333 4.170 -0.013 0.000 0.291 282 I C 0.279 176.396 176.117 -0.001 0.000 1.018 282 I CA -0.354 60.904 61.300 -0.071 0.000 1.260 282 I CB 1.109 39.039 38.000 -0.117 0.000 1.390 282 I HN 0.245 nan 8.210 nan 0.000 0.475 283 Q N 5.414 125.228 119.800 0.024 0.000 2.266 283 Q HA 0.363 4.694 4.340 -0.013 0.000 0.261 283 Q C -0.159 175.888 176.000 0.078 0.000 0.985 283 Q CA -0.804 55.028 55.803 0.048 0.000 0.873 283 Q CB 1.449 30.218 28.738 0.052 0.000 1.306 283 Q HN 0.516 nan 8.270 nan 0.000 0.447 284 N N 0.895 119.626 118.700 0.051 0.000 2.735 284 N HA -0.265 4.467 4.740 -0.013 0.000 0.248 284 N C -1.438 174.082 175.510 0.017 0.000 1.083 284 N CA 0.870 53.965 53.050 0.074 0.000 0.703 284 N CB -1.426 37.175 38.487 0.190 0.000 1.005 284 N HN 0.638 nan 8.380 nan 0.000 0.550 285 Y N 0.790 120.908 120.300 -0.304 0.000 2.477 285 Y HA 0.225 4.768 4.550 -0.013 0.000 0.349 285 Y C 0.114 175.759 175.900 -0.425 0.000 0.977 285 Y CA -0.522 57.458 58.100 -0.200 0.000 1.214 285 Y CB 0.322 38.723 38.460 -0.098 0.000 1.124 285 Y HN 0.142 nan 8.280 nan 0.000 0.521 286 H N 7.145 126.093 119.070 -0.203 0.000 2.569 286 H HA 0.268 4.816 4.556 -0.013 0.000 0.247 286 H C -2.435 172.686 175.328 -0.344 0.000 1.346 286 H CA -1.728 54.145 56.048 -0.291 0.000 1.502 286 H CB 0.541 30.225 29.762 -0.129 0.000 1.512 286 H HN 0.544 nan 8.280 nan 0.000 0.502 287 P HA 0.106 nan 4.420 nan 0.000 0.280 287 P C -0.411 176.845 177.300 -0.074 0.000 1.272 287 P CA -0.524 62.444 63.100 -0.220 0.000 0.819 287 P CB 1.631 33.113 31.700 -0.363 0.000 1.122 288 Y N -0.608 119.652 120.300 -0.066 0.000 2.230 288 Y HA 0.098 4.640 4.550 -0.013 0.000 0.354 288 Y C 1.504 177.381 175.900 -0.037 0.000 1.343 288 Y CA 0.190 58.269 58.100 -0.036 0.000 1.693 288 Y CB -0.471 37.984 38.460 -0.009 0.000 1.553 288 Y HN 0.352 nan 8.280 nan 0.000 0.599 289 E N -0.570 119.732 120.200 0.169 0.000 2.461 289 E HA 0.027 4.369 4.350 -0.013 0.000 0.263 289 E C -0.185 176.459 176.600 0.074 0.000 1.143 289 E CA 0.098 56.548 56.400 0.083 0.000 0.994 289 E CB -0.008 29.737 29.700 0.074 0.000 0.973 289 E HN 0.400 nan 8.360 nan 0.000 0.457 290 T N 0.810 115.389 114.554 0.043 0.000 2.897 290 T HA 0.403 4.744 4.350 -0.013 0.000 0.294 290 T C -0.190 174.532 174.700 0.037 0.000 1.004 290 T CA -0.503 61.621 62.100 0.041 0.000 1.106 290 T CB 0.051 68.932 68.868 0.021 0.000 0.949 290 T HN 0.294 nan 8.240 nan 0.000 0.520 291 I N 5.104 125.697 120.570 0.039 0.000 2.382 291 I HA 0.325 4.487 4.170 -0.013 0.000 0.286 291 I C 0.246 176.370 176.117 0.011 0.000 1.002 291 I CA -0.985 60.329 61.300 0.024 0.000 1.135 291 I CB 1.681 39.693 38.000 0.020 0.000 1.288 291 I HN 0.520 nan 8.210 nan 0.000 0.448 292 K N 7.717 128.119 120.400 0.004 0.000 2.402 292 K HA 0.380 4.692 4.320 -0.013 0.000 0.285 292 K C -0.669 175.918 176.600 -0.021 0.000 1.054 292 K CA 0.446 56.731 56.287 -0.003 0.000 1.001 292 K CB 0.453 32.955 32.500 0.002 0.000 0.946 292 K HN 0.538 nan 8.250 nan 0.000 0.473 293 M N 4.490 124.062 119.600 -0.046 0.000 2.106 293 M HA 0.150 4.622 4.480 -0.013 0.000 0.288 293 M C -0.446 175.877 176.300 0.039 0.000 0.941 293 M CA -1.140 54.090 55.300 -0.115 0.000 0.934 293 M CB 1.712 34.044 32.600 -0.447 0.000 1.551 293 M HN 0.443 nan 8.290 nan 0.000 0.437 294 K N 3.715 124.211 120.400 0.161 0.000 2.355 294 K HA 0.318 4.630 4.320 -0.013 0.000 0.270 294 K C -0.659 175.998 176.600 0.094 0.000 1.003 294 K CA 0.038 56.383 56.287 0.098 0.000 0.957 294 K CB 1.281 33.811 32.500 0.050 0.000 0.939 294 K HN 0.839 nan 8.250 nan 0.000 0.482 295 M N 1.225 120.803 119.600 -0.037 0.000 2.291 295 M HA 0.118 4.590 4.480 -0.013 0.000 0.324 295 M C -0.829 175.344 176.300 -0.212 0.000 1.148 295 M CA -0.071 55.154 55.300 -0.125 0.000 1.104 295 M CB 1.167 33.684 32.600 -0.138 0.000 1.483 295 M HN 0.664 nan 8.290 nan 0.000 0.467 296 S N 4.486 119.988 115.700 -0.330 0.000 2.328 296 S HA 0.389 4.851 4.470 -0.013 0.000 0.204 296 S C 0.166 174.638 174.600 -0.213 0.000 1.475 296 S CA -0.647 57.354 58.200 -0.331 0.000 1.148 296 S CB -0.344 62.482 63.200 -0.623 0.000 1.077 296 S HN 0.654 nan 8.310 nan 0.000 0.479 297 I N 0.000 120.470 120.570 -0.166 0.000 2.984 297 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 297 I CA 0.000 61.189 61.300 -0.184 0.000 1.566 297 I CB 0.000 37.934 38.000 -0.110 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494