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 1jsl_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.004 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 5 P HA 0.185 nan 4.420 nan 0.000 0.269 5 P C -1.071 176.226 177.300 -0.005 0.000 1.209 5 P CA -0.249 62.849 63.100 -0.004 0.000 0.776 5 P CB 0.674 32.373 31.700 -0.002 0.000 0.876 6 N N 3.020 121.717 118.700 -0.006 0.000 2.439 6 N HA 0.274 5.014 4.740 0.000 0.000 0.249 6 N C -0.312 175.192 175.510 -0.010 0.000 1.003 6 N CA -0.188 52.858 53.050 -0.007 0.000 0.942 6 N CB 0.590 39.074 38.487 -0.006 0.000 1.115 6 N HN 0.304 nan 8.380 nan 0.000 0.505 7 I N 2.404 122.967 120.570 -0.012 0.000 2.436 7 I HA 0.320 4.490 4.170 0.000 0.000 0.289 7 I C 0.078 176.183 176.117 -0.020 0.000 1.010 7 I CA -0.858 60.432 61.300 -0.017 0.000 1.098 7 I CB 1.717 39.706 38.000 -0.018 0.000 1.266 7 I HN -0.007 nan 8.210 nan 0.000 0.434 8 V N 7.097 126.995 119.914 -0.027 0.000 2.439 8 V HA 0.406 4.526 4.120 0.000 0.000 0.282 8 V C 0.358 176.427 176.094 -0.042 0.000 1.039 8 V CA -0.498 61.785 62.300 -0.028 0.000 0.913 8 V CB 1.946 33.753 31.823 -0.026 0.000 0.983 8 V HN 0.420 nan 8.190 nan 0.000 0.460 9 I N 6.004 126.553 120.570 -0.035 0.000 2.307 9 I HA 0.260 4.430 4.170 0.000 0.000 0.287 9 I C -0.502 175.592 176.117 -0.039 0.000 1.054 9 I CA -0.479 60.794 61.300 -0.044 0.000 1.218 9 I CB 1.241 39.223 38.000 -0.030 0.000 1.398 9 I HN 0.380 nan 8.210 nan 0.000 0.475 10 L N 7.330 128.512 121.223 -0.069 0.000 2.261 10 L HA 0.559 4.899 4.340 0.000 0.000 0.289 10 L C 0.306 177.157 176.870 -0.032 0.000 1.059 10 L CA 0.001 54.811 54.840 -0.051 0.000 0.816 10 L CB 0.801 42.788 42.059 -0.121 0.000 1.191 10 L HN 0.626 nan 8.230 nan 0.000 0.431 11 A N 2.908 125.749 122.820 0.036 0.000 2.301 11 A HA 0.592 4.912 4.320 0.000 0.000 0.312 11 A C 0.793 178.452 177.584 0.125 0.000 1.182 11 A CA 0.248 52.318 52.037 0.054 0.000 0.826 11 A CB 0.531 19.555 19.000 0.040 0.000 1.134 11 A HN 0.874 nan 8.150 nan 0.000 0.501 12 T N -1.155 113.462 114.554 0.105 0.000 2.986 12 T HA 0.545 4.895 4.350 0.000 0.000 0.264 12 T C 0.923 175.642 174.700 0.030 0.000 0.964 12 T CA 1.107 63.289 62.100 0.137 0.000 0.895 12 T CB -0.066 68.889 68.868 0.145 0.000 1.163 12 T HN 2.444 nan 8.240 nan 0.000 0.517 13 G N 0.231 109.040 108.800 0.016 0.000 2.250 13 G HA2 0.449 4.409 3.960 0.000 0.000 0.196 13 G HA3 0.449 4.409 3.960 0.000 0.000 0.196 13 G C 0.201 175.109 174.900 0.014 0.000 1.308 13 G CA 0.074 45.175 45.100 0.003 0.000 1.207 13 G HN 1.861 nan 8.290 nan 0.000 0.505 14 G N -2.718 106.095 108.800 0.022 0.000 2.757 14 G HA2 0.255 4.215 3.960 0.000 0.000 0.638 14 G HA3 0.255 4.215 3.960 0.000 0.000 0.638 14 G C 0.824 175.790 174.900 0.110 0.000 1.344 14 G CA 0.690 45.835 45.100 0.075 0.000 0.855 14 G HN 1.842 nan 8.290 nan 0.000 0.537 15 T N 0.251 114.899 114.554 0.158 0.000 2.915 15 T HA -0.060 4.290 4.350 0.000 0.000 0.269 15 T C 2.423 177.109 174.700 -0.024 0.000 1.071 15 T CA 1.523 63.688 62.100 0.108 0.000 1.132 15 T CB -0.155 68.809 68.868 0.160 0.000 0.878 15 T HN 0.607 nan 8.240 nan 0.000 0.479 16 I N 0.642 121.226 120.570 0.024 0.000 2.567 16 I HA -0.071 4.099 4.170 0.000 0.000 0.257 16 I C 1.667 177.777 176.117 -0.011 0.000 1.184 16 I CA 0.787 62.088 61.300 0.001 0.000 1.451 16 I CB -0.087 37.929 38.000 0.027 0.000 1.089 16 I HN 0.167 nan 8.210 nan 0.000 0.441 17 A N 0.152 122.974 122.820 0.004 0.000 2.594 17 A HA 0.538 4.858 4.320 0.000 0.000 0.287 17 A C 0.691 178.278 177.584 0.005 0.000 1.227 17 A CA 0.022 52.061 52.037 0.003 0.000 0.952 17 A CB -0.478 18.532 19.000 0.017 0.000 1.161 17 A HN 0.372 nan 8.150 nan 0.000 0.524 18 G N 0.006 108.792 108.800 -0.024 0.000 2.477 18 G HA2 0.538 4.498 3.960 0.000 0.000 0.304 18 G HA3 0.538 4.498 3.960 0.000 0.000 0.304 18 G C -0.092 174.767 174.900 -0.067 0.000 1.175 18 G CA 0.323 45.416 45.100 -0.013 0.000 0.907 18 G HN 0.910 nan 8.290 nan 0.000 0.509 19 S N -1.380 114.324 115.700 0.007 0.000 2.607 19 S HA 0.883 5.353 4.470 0.000 0.000 0.273 19 S C -0.611 174.027 174.600 0.064 0.000 1.148 19 S CA -0.234 57.965 58.200 -0.002 0.000 0.833 19 S CB 1.895 65.100 63.200 0.009 0.000 1.130 19 S HN 2.023 nan 8.310 nan 0.000 0.470 20 A N 0.262 123.106 122.820 0.040 0.000 2.587 20 A HA 0.917 5.237 4.320 0.000 0.000 0.293 20 A C 0.698 178.303 177.584 0.034 0.000 1.087 20 A CA -0.449 51.628 52.037 0.067 0.000 0.692 20 A CB 0.649 19.706 19.000 0.095 0.000 1.291 20 A HN 1.857 nan 8.150 nan 0.000 0.407 21 A N 0.119 122.960 122.820 0.034 0.000 2.019 21 A HA 0.321 4.641 4.320 0.000 0.000 0.219 21 A C 1.292 178.885 177.584 0.016 0.000 1.164 21 A CA 2.306 54.355 52.037 0.021 0.000 0.644 21 A CB -0.688 18.324 19.000 0.020 0.000 0.805 21 A HN 1.956 nan 8.150 nan 0.000 0.449 22 T N -5.891 108.675 114.554 0.019 0.000 2.916 22 T HA 0.552 4.902 4.350 0.000 0.000 0.292 22 T C 0.914 175.620 174.700 0.010 0.000 1.055 22 T CA 0.019 62.127 62.100 0.013 0.000 1.009 22 T CB 1.558 70.435 68.868 0.015 0.000 1.118 22 T HN 0.317 nan 8.240 nan 0.000 0.497 23 G N 0.031 108.834 108.800 0.004 0.000 2.744 23 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 23 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 23 G C 1.228 176.130 174.900 0.004 0.000 1.143 23 G CA 0.873 45.972 45.100 -0.002 0.000 0.788 23 G HN 1.003 nan 8.290 nan 0.000 0.534 24 T N -2.818 111.743 114.554 0.012 0.000 3.065 24 T HA 0.185 4.535 4.350 0.000 0.000 0.252 24 T C 1.099 175.817 174.700 0.030 0.000 1.099 24 T CA -0.103 62.008 62.100 0.017 0.000 1.063 24 T CB 0.111 68.988 68.868 0.015 0.000 0.948 24 T HN 0.267 nan 8.240 nan 0.000 0.506 25 Q N 2.540 122.364 119.800 0.040 0.000 2.361 25 Q HA 0.260 4.600 4.340 0.000 0.000 0.250 25 Q C 0.329 176.393 176.000 0.107 0.000 1.023 25 Q CA -0.069 55.778 55.803 0.072 0.000 0.915 25 Q CB 0.535 29.322 28.738 0.081 0.000 1.238 25 Q HN 0.500 nan 8.270 nan 0.000 0.451 26 T N -0.769 113.861 114.554 0.127 0.000 3.085 26 T HA 0.160 4.510 4.350 0.000 0.000 0.264 26 T C 0.324 175.232 174.700 0.346 0.000 1.019 26 T CA 0.192 62.391 62.100 0.166 0.000 0.910 26 T CB 0.249 69.169 68.868 0.088 0.000 1.059 26 T HN 0.563 nan 8.240 nan 0.000 0.542 27 T N -2.728 111.991 114.554 0.274 0.000 2.896 27 T HA 0.602 4.952 4.350 0.000 0.000 0.297 27 T C 0.938 175.620 174.700 -0.029 0.000 1.108 27 T CA -0.097 62.068 62.100 0.108 0.000 1.004 27 T CB 1.300 70.190 68.868 0.037 0.000 1.159 27 T HN 0.757 nan 8.240 nan 0.000 0.499 28 G N 1.117 109.757 108.800 -0.268 0.000 2.203 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 28 G C -0.000 174.781 174.900 -0.198 0.000 1.012 28 G CA 0.894 45.856 45.100 -0.230 0.000 0.749 28 G HN 1.326 nan 8.290 nan 0.000 0.512 29 Y N -1.514 118.789 120.300 0.005 0.000 2.286 29 Y HA 0.717 5.267 4.550 0.000 0.000 0.347 29 Y C 0.855 176.757 175.900 0.004 0.000 1.351 29 Y CA -0.976 57.127 58.100 0.005 0.000 1.640 29 Y CB 0.722 39.187 38.460 0.008 0.000 1.560 29 Y HN 0.108 nan 8.280 nan 0.000 0.574 30 K N 1.218 121.789 120.400 0.286 0.000 2.281 30 K HA 0.643 4.963 4.320 0.000 0.000 0.272 30 K C -0.849 175.906 176.600 0.259 0.000 1.048 30 K CA -0.543 55.847 56.287 0.172 0.000 0.898 30 K CB 0.570 33.129 32.500 0.097 0.000 1.128 30 K HN 0.890 nan 8.250 nan 0.000 0.460 31 A N 2.603 125.549 122.820 0.211 0.000 2.304 31 A HA 0.515 4.835 4.320 0.000 0.000 0.271 31 A C 0.801 178.442 177.584 0.096 0.000 1.091 31 A CA 0.221 52.379 52.037 0.202 0.000 0.812 31 A CB 0.184 19.286 19.000 0.170 0.000 1.056 31 A HN 1.047 nan 8.150 nan 0.000 0.489 32 G N -0.696 108.147 108.800 0.071 0.000 2.323 32 G HA2 0.071 4.031 3.960 0.000 0.000 0.292 32 G HA3 0.071 4.031 3.960 0.000 0.000 0.292 32 G C 0.736 175.654 174.900 0.030 0.000 1.040 32 G CA 0.901 46.022 45.100 0.036 0.000 0.942 32 G HN 1.860 nan 8.290 nan 0.000 0.506 33 A N -1.068 121.774 122.820 0.036 0.000 1.973 33 A HA 0.654 4.974 4.320 0.000 0.000 0.210 33 A C 1.290 178.883 177.584 0.014 0.000 1.200 33 A CA 0.715 52.768 52.037 0.027 0.000 0.707 33 A CB 0.263 19.285 19.000 0.037 0.000 0.862 33 A HN 0.625 nan 8.150 nan 0.000 0.461 34 L N 0.211 121.441 121.223 0.011 0.000 2.357 34 L HA 0.540 4.880 4.340 0.000 0.000 0.273 34 L C 0.922 177.795 176.870 0.005 0.000 1.080 34 L CA -0.728 54.115 54.840 0.005 0.000 0.803 34 L CB 1.177 43.235 42.059 -0.001 0.000 1.174 34 L HN 0.286 nan 8.230 nan 0.000 0.443 35 G N 0.239 109.041 108.800 0.002 0.000 2.539 35 G HA2 0.284 4.244 3.960 0.000 0.000 0.258 35 G HA3 0.284 4.244 3.960 0.000 0.000 0.258 35 G C 0.822 175.724 174.900 0.003 0.000 1.202 35 G CA -0.480 44.622 45.100 0.003 0.000 0.851 35 G HN 0.502 nan 8.290 nan 0.000 0.556 36 V N 0.481 120.399 119.914 0.006 0.000 2.392 36 V HA -0.140 3.981 4.120 0.000 0.000 0.249 36 V C 2.154 178.248 176.094 0.000 0.000 1.059 36 V CA 2.667 64.970 62.300 0.005 0.000 1.051 36 V CB -0.385 31.443 31.823 0.009 0.000 0.658 36 V HN 0.691 nan 8.190 nan 0.000 0.455 37 D N -0.590 119.810 120.400 -0.000 0.000 2.219 37 D HA -0.103 4.537 4.640 0.000 0.000 0.205 37 D C 2.209 178.507 176.300 -0.004 0.000 0.970 37 D CA 1.697 55.696 54.000 -0.002 0.000 0.851 37 D CB -0.299 40.500 40.800 -0.002 0.000 0.943 37 D HN 0.480 nan 8.370 nan 0.000 0.488 38 T N 1.152 115.704 114.554 -0.003 0.000 2.821 38 T HA -0.034 4.316 4.350 0.000 0.000 0.267 38 T C 2.203 176.899 174.700 -0.007 0.000 1.046 38 T CA 0.479 62.576 62.100 -0.005 0.000 1.139 38 T CB -0.064 68.801 68.868 -0.005 0.000 0.871 38 T HN 0.143 nan 8.240 nan 0.000 0.454 39 L N 0.216 121.435 121.223 -0.006 0.000 2.027 39 L HA 0.007 4.347 4.340 0.000 0.000 0.206 39 L C 2.472 179.337 176.870 -0.009 0.000 1.074 39 L CA 1.216 56.051 54.840 -0.008 0.000 0.745 39 L CB -0.603 41.453 42.059 -0.006 0.000 0.898 39 L HN 0.259 nan 8.230 nan 0.000 0.433 40 I N 0.245 120.811 120.570 -0.008 0.000 2.179 40 I HA -0.327 3.843 4.170 0.000 0.000 0.242 40 I C 1.992 178.104 176.117 -0.008 0.000 1.088 40 I CA 1.785 63.080 61.300 -0.008 0.000 1.357 40 I CB -0.486 37.509 38.000 -0.007 0.000 1.051 40 I HN 0.357 nan 8.210 nan 0.000 0.409 41 N N 0.609 119.305 118.700 -0.007 0.000 2.381 41 N HA -0.095 4.645 4.740 0.000 0.000 0.182 41 N C 1.766 177.272 175.510 -0.008 0.000 1.025 41 N CA 0.816 53.862 53.050 -0.007 0.000 0.888 41 N CB -0.079 38.404 38.487 -0.006 0.000 0.965 41 N HN 0.337 nan 8.380 nan 0.000 0.438 42 A N 0.376 123.191 122.820 -0.009 0.000 2.119 42 A HA 0.049 4.369 4.320 0.000 0.000 0.217 42 A C 1.095 178.673 177.584 -0.010 0.000 1.153 42 A CA 0.679 52.710 52.037 -0.010 0.000 0.692 42 A CB 0.387 19.379 19.000 -0.012 0.000 0.799 42 A HN 0.161 nan 8.150 nan 0.000 0.458 43 V N 0.294 120.202 119.914 -0.010 0.000 2.464 43 V HA 0.292 4.412 4.120 0.000 0.000 0.255 43 V C -2.459 173.629 176.094 -0.009 0.000 0.946 43 V CA -1.249 61.045 62.300 -0.010 0.000 0.988 43 V CB 1.363 33.179 31.823 -0.011 0.000 1.210 43 V HN 0.168 nan 8.190 nan 0.000 0.523 44 P HA -0.153 nan 4.420 nan 0.000 0.218 44 P C 1.224 178.519 177.300 -0.008 0.000 1.146 44 P CA 1.299 64.395 63.100 -0.007 0.000 0.813 44 P CB 0.378 32.074 31.700 -0.006 0.000 0.778 45 E N -0.684 119.512 120.200 -0.008 0.000 2.267 45 E HA -0.151 4.199 4.350 0.000 0.000 0.197 45 E C 1.873 178.468 176.600 -0.009 0.000 0.998 45 E CA 1.146 57.541 56.400 -0.008 0.000 0.830 45 E CB -1.135 28.560 29.700 -0.008 0.000 0.751 45 E HN 0.250 nan 8.360 nan 0.000 0.491 46 V N -0.782 119.126 119.914 -0.010 0.000 2.490 46 V HA -0.236 3.884 4.120 0.000 0.000 0.250 46 V C 1.659 177.747 176.094 -0.009 0.000 1.061 46 V CA 1.591 63.885 62.300 -0.011 0.000 1.064 46 V CB -0.391 31.425 31.823 -0.012 0.000 0.670 46 V HN 0.100 nan 8.190 nan 0.000 0.461 47 K N 0.549 120.944 120.400 -0.008 0.000 2.362 47 K HA -0.051 4.269 4.320 0.000 0.000 0.200 47 K C 2.090 178.686 176.600 -0.007 0.000 1.046 47 K CA 1.339 57.621 56.287 -0.007 0.000 0.952 47 K CB -0.189 32.307 32.500 -0.007 0.000 0.753 47 K HN 0.539 nan 8.250 nan 0.000 0.466 48 K N 0.366 120.762 120.400 -0.007 0.000 2.305 48 K HA 0.063 4.383 4.320 0.000 0.000 0.199 48 K C 1.647 178.243 176.600 -0.007 0.000 1.047 48 K CA 0.495 56.778 56.287 -0.007 0.000 0.976 48 K CB 0.263 32.759 32.500 -0.007 0.000 0.765 48 K HN 0.088 nan 8.250 nan 0.000 0.474 49 L N -0.036 121.182 121.223 -0.008 0.000 2.477 49 L HA 0.196 4.536 4.340 0.000 0.000 0.220 49 L C 0.606 177.471 176.870 -0.008 0.000 1.106 49 L CA -0.227 54.608 54.840 -0.009 0.000 0.851 49 L CB 0.300 42.353 42.059 -0.010 0.000 0.994 49 L HN 0.036 nan 8.230 nan 0.000 0.462 50 A N -0.922 121.893 122.820 -0.008 0.000 2.544 50 A HA 0.396 4.716 4.320 0.000 0.000 0.291 50 A C -1.326 176.254 177.584 -0.007 0.000 1.055 50 A CA -0.718 51.315 52.037 -0.007 0.000 0.651 50 A CB 0.661 19.657 19.000 -0.008 0.000 1.296 50 A HN -0.007 nan 8.150 nan 0.000 0.431 51 N N 1.414 120.110 118.700 -0.007 0.000 2.521 51 N HA 0.375 5.115 4.740 0.000 0.000 0.236 51 N C 0.013 175.519 175.510 -0.008 0.000 1.067 51 N CA 0.166 53.212 53.050 -0.006 0.000 0.939 51 N CB 1.094 39.578 38.487 -0.005 0.000 1.201 51 N HN 0.828 nan 8.380 nan 0.000 0.511 52 V N 0.041 119.950 119.914 -0.008 0.000 2.686 52 V HA 0.549 4.669 4.120 0.000 0.000 0.295 52 V C 0.277 176.366 176.094 -0.008 0.000 1.057 52 V CA -0.456 61.838 62.300 -0.010 0.000 1.012 52 V CB 1.854 33.670 31.823 -0.011 0.000 1.006 52 V HN 0.265 nan 8.190 nan 0.000 0.477 53 K N 2.919 123.314 120.400 -0.009 0.000 2.578 53 K HA 0.538 4.858 4.320 0.000 0.000 0.250 53 K C -0.209 176.387 176.600 -0.006 0.000 0.955 53 K CA 0.029 56.312 56.287 -0.006 0.000 0.825 53 K CB 1.512 34.009 32.500 -0.005 0.000 1.151 53 K HN 1.177 nan 8.250 nan 0.000 0.432 54 G N 2.645 111.444 108.800 -0.003 0.000 2.372 54 G HA2 0.331 4.291 3.960 0.000 0.000 0.283 54 G HA3 0.331 4.291 3.960 0.000 0.000 0.283 54 G C -0.914 173.991 174.900 0.008 0.000 1.177 54 G CA -0.215 44.885 45.100 0.000 0.000 0.842 54 G HN 0.599 nan 8.290 nan 0.000 0.503 55 E N 1.307 121.517 120.200 0.016 0.000 2.260 55 E HA 0.267 4.617 4.350 0.000 0.000 0.266 55 E C -0.901 175.733 176.600 0.057 0.000 0.887 55 E CA -0.751 55.669 56.400 0.034 0.000 0.777 55 E CB 1.555 31.279 29.700 0.040 0.000 1.205 55 E HN 0.307 nan 8.360 nan 0.000 0.414 56 Q N 4.619 124.449 119.800 0.050 0.000 2.423 56 Q HA 0.167 4.507 4.340 0.000 0.000 0.235 56 Q C -0.304 175.744 176.000 0.079 0.000 1.100 56 Q CA -0.007 55.829 55.803 0.055 0.000 0.908 56 Q CB 0.160 28.909 28.738 0.017 0.000 1.312 56 Q HN 0.718 nan 8.270 nan 0.000 0.497 57 F N 2.021 121.960 119.950 -0.018 0.000 2.128 57 F HA 0.054 4.581 4.527 -0.000 0.000 0.295 57 F C 0.498 176.289 175.800 -0.015 0.000 1.100 57 F CA 1.161 59.152 58.000 -0.015 0.000 1.260 57 F CB 0.339 39.331 39.000 -0.013 0.000 1.009 57 F HN 0.524 nan 8.300 nan 0.000 0.476 58 S N -1.070 114.637 115.700 0.012 0.000 2.661 58 S HA 0.411 4.881 4.470 0.000 0.000 0.268 58 S C -1.400 173.204 174.600 0.007 0.000 1.162 58 S CA -0.938 57.211 58.200 -0.084 0.000 0.817 58 S CB 1.544 64.694 63.200 -0.084 0.000 1.141 58 S HN 0.143 nan 8.310 nan 0.000 0.477 59 N N 0.618 119.308 118.700 -0.016 0.000 2.839 59 N HA 0.421 5.161 4.740 0.000 0.000 0.230 59 N C -1.005 174.498 175.510 -0.011 0.000 1.388 59 N CA -0.142 52.906 53.050 -0.004 0.000 0.747 59 N CB 0.814 39.298 38.487 -0.004 0.000 1.411 59 N HN 0.911 nan 8.380 nan 0.000 0.556 60 M N -0.322 119.268 119.600 -0.016 0.000 2.704 60 M HA 0.871 5.351 4.480 0.000 0.000 0.284 60 M C -0.879 175.407 176.300 -0.024 0.000 1.275 60 M CA -1.134 54.154 55.300 -0.020 0.000 0.811 60 M CB 1.609 34.192 32.600 -0.027 0.000 1.741 60 M HN 0.056 nan 8.290 nan 0.000 0.458 61 A N 1.159 123.971 122.820 -0.013 0.000 2.363 61 A HA 0.457 4.777 4.320 0.000 0.000 0.270 61 A C 1.005 178.574 177.584 -0.025 0.000 1.121 61 A CA -0.054 51.981 52.037 -0.003 0.000 0.800 61 A CB 0.229 19.229 19.000 0.000 0.000 1.052 61 A HN 1.072 nan 8.150 nan 0.000 0.493 62 S N 1.405 117.089 115.700 -0.027 0.000 2.469 62 S HA -0.157 4.313 4.470 0.000 0.000 0.238 62 S C 1.289 175.908 174.600 0.032 0.000 0.998 62 S CA 1.241 59.422 58.200 -0.031 0.000 0.957 62 S CB -0.298 62.929 63.200 0.045 0.000 0.764 62 S HN 0.829 nan 8.310 nan 0.000 0.514 63 E N 1.623 121.838 120.200 0.024 0.000 2.338 63 E HA -0.108 4.242 4.350 0.000 0.000 0.197 63 E C 0.818 177.423 176.600 0.009 0.000 1.007 63 E CA 0.741 57.152 56.400 0.019 0.000 0.849 63 E CB -0.557 29.144 29.700 0.002 0.000 0.774 63 E HN 0.562 nan 8.360 nan 0.000 0.506 64 N N 0.396 119.096 118.700 0.001 0.000 2.280 64 N HA 0.059 4.799 4.740 0.000 0.000 0.192 64 N C 0.196 175.707 175.510 0.002 0.000 1.109 64 N CA -0.127 52.921 53.050 -0.003 0.000 0.855 64 N CB 0.099 38.579 38.487 -0.011 0.000 0.974 64 N HN 0.178 nan 8.380 nan 0.000 0.482 65 M N 1.956 121.563 119.600 0.011 0.000 2.252 65 M HA 0.021 4.501 4.480 0.000 0.000 0.348 65 M C 0.151 176.466 176.300 0.024 0.000 1.334 65 M CA 0.032 55.349 55.300 0.029 0.000 1.071 65 M CB 0.225 32.867 32.600 0.070 0.000 1.763 65 M HN 0.099 nan 8.290 nan 0.000 0.452 66 T N 1.751 116.313 114.554 0.013 0.000 2.932 66 T HA 0.672 5.022 4.350 0.000 0.000 0.289 66 T C 1.048 175.722 174.700 -0.043 0.000 1.039 66 T CA -0.557 61.538 62.100 -0.007 0.000 1.024 66 T CB 1.413 70.278 68.868 -0.006 0.000 1.090 66 T HN 0.723 nan 8.240 nan 0.000 0.496 67 G N 0.891 109.656 108.800 -0.060 0.000 2.469 67 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 67 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 67 G C 1.012 175.822 174.900 -0.149 0.000 1.150 67 G CA 0.898 45.921 45.100 -0.128 0.000 0.763 67 G HN 0.802 nan 8.290 nan 0.000 0.561 68 D N 0.018 120.381 120.400 -0.062 0.000 2.178 68 D HA -0.069 4.571 4.640 0.000 0.000 0.201 68 D C 2.721 179.007 176.300 -0.024 0.000 0.980 68 D CA 0.668 54.647 54.000 -0.036 0.000 0.842 68 D CB -0.255 40.541 40.800 -0.006 0.000 0.948 68 D HN 0.264 nan 8.370 nan 0.000 0.472 69 V N 0.542 120.452 119.914 -0.007 0.000 2.453 69 V HA -0.146 3.974 4.120 0.000 0.000 0.247 69 V C 2.620 178.768 176.094 0.091 0.000 1.048 69 V CA 0.748 63.098 62.300 0.082 0.000 1.049 69 V CB -0.260 31.621 31.823 0.097 0.000 0.672 69 V HN 0.045 nan 8.190 nan 0.000 0.457 70 V N 0.033 119.891 119.914 -0.093 0.000 2.407 70 V HA -0.228 3.892 4.120 0.000 0.000 0.248 70 V C 2.401 178.250 176.094 -0.407 0.000 1.055 70 V CA 1.876 64.018 62.300 -0.265 0.000 1.049 70 V CB -0.585 30.940 31.823 -0.498 0.000 0.662 70 V HN 0.513 nan 8.190 nan 0.000 0.455 71 L N 0.466 121.441 121.223 -0.412 0.000 2.012 71 L HA -0.189 4.151 4.340 0.000 0.000 0.210 71 L C 2.371 179.250 176.870 0.015 0.000 1.073 71 L CA 2.014 56.740 54.840 -0.190 0.000 0.748 71 L CB -0.741 41.285 42.059 -0.054 0.000 0.891 71 L HN 0.234 nan 8.230 nan 0.000 0.431 72 K N -0.969 119.470 120.400 0.066 0.000 2.097 72 K HA -0.162 4.158 4.320 0.000 0.000 0.205 72 K C 2.019 178.702 176.600 0.139 0.000 1.050 72 K CA 1.422 57.810 56.287 0.168 0.000 0.938 72 K CB -0.431 32.230 32.500 0.269 0.000 0.718 72 K HN 0.258 nan 8.250 nan 0.000 0.442 73 L N 1.034 122.241 121.223 -0.026 0.000 2.017 73 L HA -0.182 4.158 4.340 0.000 0.000 0.208 73 L C 2.382 179.137 176.870 -0.192 0.000 1.073 73 L CA 1.780 56.322 54.840 -0.497 0.000 0.745 73 L CB -0.773 40.955 42.059 -0.553 0.000 0.894 73 L HN 0.070 nan 8.230 nan 0.000 0.432 74 S N -1.215 114.476 115.700 -0.015 0.000 2.368 74 S HA -0.251 4.219 4.470 0.000 0.000 0.225 74 S C 1.950 176.590 174.600 0.068 0.000 1.030 74 S CA 1.626 59.887 58.200 0.102 0.000 0.999 74 S CB -0.248 63.142 63.200 0.317 0.000 0.844 74 S HN 0.695 nan 8.310 nan 0.000 0.459 75 Q N -0.035 119.810 119.800 0.075 0.000 2.124 75 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 75 Q C 2.397 178.423 176.000 0.044 0.000 0.977 75 Q CA 1.457 57.300 55.803 0.067 0.000 0.850 75 Q CB -0.201 28.586 28.738 0.081 0.000 0.901 75 Q HN 0.339 nan 8.270 nan 0.000 0.429 76 R N 0.668 121.187 120.500 0.032 0.000 2.075 76 R HA -0.095 4.245 4.340 0.000 0.000 0.232 76 R C 1.912 178.205 176.300 -0.012 0.000 1.126 76 R CA 1.287 57.403 56.100 0.026 0.000 0.963 76 R CB -0.711 29.617 30.300 0.046 0.000 0.858 76 R HN 0.098 nan 8.270 nan 0.000 0.435 77 V N 1.555 121.441 119.914 -0.047 0.000 2.343 77 V HA -0.223 3.897 4.120 0.000 0.000 0.247 77 V C 2.082 178.168 176.094 -0.013 0.000 1.051 77 V CA 2.019 64.291 62.300 -0.047 0.000 1.036 77 V CB -0.675 31.110 31.823 -0.062 0.000 0.654 77 V HN 0.408 nan 8.190 nan 0.000 0.451 78 N N -0.052 118.652 118.700 0.006 0.000 2.120 78 N HA -0.206 4.534 4.740 0.000 0.000 0.188 78 N C 1.964 177.479 175.510 0.010 0.000 1.024 78 N CA 1.738 54.795 53.050 0.012 0.000 0.852 78 N CB -0.113 38.388 38.487 0.023 0.000 1.003 78 N HN 0.662 nan 8.380 nan 0.000 0.424 79 E N 0.789 120.997 120.200 0.013 0.000 2.031 79 E HA -0.131 4.219 4.350 0.000 0.000 0.193 79 E C 2.204 178.808 176.600 0.007 0.000 0.994 79 E CA 0.748 57.157 56.400 0.014 0.000 0.800 79 E CB -0.055 29.659 29.700 0.023 0.000 0.752 79 E HN 0.260 nan 8.360 nan 0.000 0.447 80 L N 0.651 121.875 121.223 0.002 0.000 2.042 80 L HA -0.214 4.126 4.340 0.000 0.000 0.210 80 L C 2.568 179.435 176.870 -0.006 0.000 1.076 80 L CA 0.962 55.800 54.840 -0.003 0.000 0.749 80 L CB -0.329 41.721 42.059 -0.014 0.000 0.893 80 L HN 0.284 nan 8.230 nan 0.000 0.432 81 L N -0.642 120.577 121.223 -0.007 0.000 2.362 81 L HA -0.101 4.239 4.340 0.000 0.000 0.219 81 L C 2.574 179.442 176.870 -0.002 0.000 1.134 81 L CA 0.532 55.369 54.840 -0.006 0.000 0.807 81 L CB -0.613 41.443 42.059 -0.005 0.000 0.927 81 L HN 0.227 nan 8.230 nan 0.000 0.447 82 A N -0.029 122.792 122.820 0.000 0.000 2.119 82 A HA -0.006 4.314 4.320 0.000 0.000 0.216 82 A C 1.166 178.751 177.584 0.001 0.000 1.152 82 A CA 0.176 52.214 52.037 0.001 0.000 0.708 82 A CB -0.181 18.821 19.000 0.004 0.000 0.805 82 A HN 0.277 nan 8.150 nan 0.000 0.460 83 R N 0.634 121.134 120.500 0.000 0.000 2.490 83 R HA 0.199 4.539 4.340 0.000 0.000 0.280 83 R C -0.384 175.915 176.300 -0.001 0.000 1.077 83 R CA -0.287 55.813 56.100 0.000 0.000 1.065 83 R CB 0.495 30.795 30.300 0.000 0.000 1.003 83 R HN 0.207 nan 8.270 nan 0.000 0.470 84 D N 1.468 121.867 120.400 -0.001 0.000 2.277 84 D HA -0.115 4.525 4.640 0.000 0.000 0.208 84 D C 0.709 177.008 176.300 -0.002 0.000 0.962 84 D CA 1.160 55.159 54.000 -0.002 0.000 0.865 84 D CB 0.081 40.880 40.800 -0.002 0.000 0.939 84 D HN 0.581 nan 8.370 nan 0.000 0.510 85 D N -0.024 120.375 120.400 -0.002 0.000 2.319 85 D HA -0.014 4.626 4.640 0.000 0.000 0.230 85 D C 0.067 176.365 176.300 -0.004 0.000 1.094 85 D CA -0.099 53.900 54.000 -0.002 0.000 0.856 85 D CB 0.089 40.888 40.800 -0.002 0.000 0.915 85 D HN -0.122 nan 8.370 nan 0.000 0.517 86 V N 1.139 121.051 119.914 -0.005 0.000 2.483 86 V HA 0.170 4.290 4.120 0.000 0.000 0.297 86 V C 0.098 176.188 176.094 -0.007 0.000 1.027 86 V CA -0.684 61.612 62.300 -0.007 0.000 0.855 86 V CB 2.049 33.867 31.823 -0.009 0.000 0.995 86 V HN -0.062 nan 8.190 nan 0.000 0.424 87 D N 3.216 123.611 120.400 -0.007 0.000 2.355 87 D HA 0.284 4.924 4.640 0.000 0.000 0.206 87 D C 0.793 177.090 176.300 -0.006 0.000 1.010 87 D CA 1.031 55.028 54.000 -0.006 0.000 0.875 87 D CB 1.595 42.393 40.800 -0.004 0.000 0.966 87 D HN 0.726 nan 8.370 nan 0.000 0.512 88 G N -0.378 108.415 108.800 -0.012 0.000 2.547 88 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 88 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 88 G C -1.840 173.041 174.900 -0.030 0.000 1.471 88 G CA -0.465 44.626 45.100 -0.016 0.000 0.798 88 G HN -0.073 nan 8.290 nan 0.000 0.504 89 V N -0.046 119.840 119.914 -0.046 0.000 2.709 89 V HA 0.660 4.780 4.120 0.000 0.000 0.308 89 V C -0.390 175.638 176.094 -0.109 0.000 1.062 89 V CA -0.757 61.496 62.300 -0.078 0.000 0.901 89 V CB 1.862 33.625 31.823 -0.100 0.000 1.003 89 V HN 0.684 nan 8.190 nan 0.000 0.425 90 V N 5.867 125.711 119.914 -0.116 0.000 2.417 90 V HA 0.536 4.656 4.120 0.000 0.000 0.291 90 V C -0.335 175.637 176.094 -0.204 0.000 1.024 90 V CA -0.365 61.853 62.300 -0.137 0.000 0.861 90 V CB 1.744 33.520 31.823 -0.079 0.000 0.985 90 V HN 0.683 nan 8.190 nan 0.000 0.436 91 I N 4.544 124.910 120.570 -0.339 0.000 2.382 91 I HA 0.329 4.499 4.170 0.000 0.000 0.285 91 I C 0.491 176.481 176.117 -0.212 0.000 1.007 91 I CA -0.370 60.682 61.300 -0.413 0.000 1.142 91 I CB 2.021 39.440 38.000 -0.969 0.000 1.289 91 I HN 0.670 nan 8.210 nan 0.000 0.453 92 T N 2.334 116.849 114.554 -0.065 0.000 2.832 92 T HA 0.363 4.713 4.350 0.000 0.000 0.296 92 T C -0.403 174.387 174.700 0.150 0.000 0.968 92 T CA -0.326 61.797 62.100 0.038 0.000 1.107 92 T CB 1.176 70.058 68.868 0.024 0.000 0.916 92 T HN 0.552 nan 8.240 nan 0.000 0.517 93 H N 0.698 119.822 119.070 0.088 0.000 3.037 93 H HA 0.460 5.016 4.556 -0.000 0.000 0.355 93 H C 0.187 175.591 175.328 0.127 0.000 1.263 93 H CA -0.388 55.746 56.048 0.144 0.000 1.129 93 H CB 1.783 31.714 29.762 0.282 0.000 1.861 93 H HN 1.020 nan 8.280 nan 0.000 0.546 94 G N 0.471 109.346 108.800 0.125 0.000 2.491 94 G HA2 0.143 4.103 3.960 0.000 0.000 0.242 94 G HA3 0.143 4.103 3.960 0.000 0.000 0.242 94 G C 1.161 176.285 174.900 0.374 0.000 1.266 94 G CA 0.318 45.538 45.100 0.201 0.000 0.844 94 G HN 0.680 nan 8.290 nan 0.000 0.571 95 T N -0.845 113.897 114.554 0.314 0.000 2.867 95 T HA -0.120 4.230 4.350 0.000 0.000 0.268 95 T C 1.540 176.470 174.700 0.382 0.000 1.057 95 T CA 1.629 63.985 62.100 0.426 0.000 1.136 95 T CB -0.166 68.984 68.868 0.471 0.000 0.874 95 T HN 0.357 nan 8.240 nan 0.000 0.466 96 D N 2.342 122.886 120.400 0.240 0.000 2.133 96 D HA -0.079 4.561 4.640 0.000 0.000 0.195 96 D C 2.084 178.475 176.300 0.152 0.000 0.997 96 D CA 2.156 56.248 54.000 0.153 0.000 0.840 96 D CB -0.508 40.350 40.800 0.097 0.000 0.947 96 D HN 0.739 nan 8.370 nan 0.000 0.452 97 T N -2.685 111.991 114.554 0.203 0.000 3.200 97 T HA 0.198 4.548 4.350 0.000 0.000 0.284 97 T C 1.461 176.202 174.700 0.068 0.000 1.009 97 T CA -0.187 62.002 62.100 0.148 0.000 0.907 97 T CB 0.128 69.085 68.868 0.149 0.000 1.120 97 T HN -0.054 nan 8.240 nan 0.000 0.534 98 V N 2.653 122.590 119.914 0.039 0.000 2.469 98 V HA -0.211 3.909 4.120 0.000 0.000 0.251 98 V C 2.577 178.418 176.094 -0.422 0.000 1.064 98 V CA 2.693 64.740 62.300 -0.423 0.000 1.066 98 V CB -0.451 31.252 31.823 -0.201 0.000 0.667 98 V HN 0.818 nan 8.190 nan 0.000 0.461 99 E N -0.811 119.295 120.200 -0.157 0.000 2.150 99 E HA -0.279 4.071 4.350 0.000 0.000 0.193 99 E C 1.882 178.262 176.600 -0.366 0.000 0.985 99 E CA 1.665 57.941 56.400 -0.206 0.000 0.814 99 E CB -0.347 29.328 29.700 -0.042 0.000 0.752 99 E HN 0.763 nan 8.360 nan 0.000 0.466 100 E N 1.009 121.051 120.200 -0.264 0.000 2.028 100 E HA -0.067 4.283 4.350 0.000 0.000 0.190 100 E C 2.259 178.776 176.600 -0.139 0.000 0.984 100 E CA 1.297 57.589 56.400 -0.181 0.000 0.800 100 E CB 0.087 29.739 29.700 -0.079 0.000 0.758 100 E HN 0.158 nan 8.360 nan 0.000 0.448 101 S N 0.843 116.402 115.700 -0.236 0.000 2.368 101 S HA -0.168 4.302 4.470 0.000 0.000 0.225 101 S C 2.104 176.442 174.600 -0.436 0.000 1.030 101 S CA 0.977 59.030 58.200 -0.245 0.000 0.999 101 S CB -0.221 62.828 63.200 -0.251 0.000 0.844 101 S HN 0.367 nan 8.310 nan 0.000 0.459 102 A N 0.619 122.904 122.820 -0.892 0.000 1.902 102 A HA -0.117 4.203 4.320 0.000 0.000 0.217 102 A C 2.001 179.443 177.584 -0.237 0.000 1.181 102 A CA 1.513 52.941 52.037 -1.016 0.000 0.623 102 A CB -0.930 17.499 19.000 -0.952 0.000 0.818 102 A HN 0.539 nan 8.150 nan 0.000 0.443 103 Y N -0.877 119.259 120.300 -0.274 0.000 2.242 103 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 103 Y C 1.919 177.813 175.900 -0.010 0.000 1.137 103 Y CA 1.019 59.050 58.100 -0.114 0.000 1.181 103 Y CB -0.694 37.682 38.460 -0.140 0.000 0.989 103 Y HN 0.358 nan 8.280 nan 0.000 0.527 104 F N -0.310 119.526 119.950 -0.191 0.000 2.069 104 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 104 F C 1.933 177.643 175.800 -0.150 0.000 1.113 104 F CA 1.726 59.590 58.000 -0.227 0.000 1.214 104 F CB -0.539 38.379 39.000 -0.136 0.000 0.978 104 F HN 0.035 nan 8.300 nan 0.000 0.474 105 L N -0.108 121.253 121.223 0.231 0.000 2.131 105 L HA -0.225 4.115 4.340 0.000 0.000 0.210 105 L C 2.328 179.248 176.870 0.083 0.000 1.092 105 L CA 1.902 56.861 54.840 0.198 0.000 0.759 105 L CB -1.278 40.977 42.059 0.325 0.000 0.903 105 L HN 0.264 nan 8.230 nan 0.000 0.435 106 H N -0.655 118.393 119.070 -0.037 0.000 2.390 106 H HA -0.159 4.397 4.556 0.000 0.000 0.298 106 H C 1.913 177.203 175.328 -0.064 0.000 1.106 106 H CA 1.815 57.843 56.048 -0.034 0.000 1.297 106 H CB 0.040 29.810 29.762 0.012 0.000 1.375 106 H HN 0.283 nan 8.280 nan 0.000 0.509 107 L N -0.927 120.170 121.223 -0.209 0.000 2.416 107 L HA 0.068 4.408 4.340 0.000 0.000 0.216 107 L C 1.965 178.722 176.870 -0.189 0.000 1.098 107 L CA 1.128 55.814 54.840 -0.257 0.000 0.840 107 L CB 0.130 41.840 42.059 -0.582 0.000 0.981 107 L HN 0.437 nan 8.230 nan 0.000 0.462 108 T N -4.823 109.600 114.554 -0.219 0.000 2.985 108 T HA 0.198 4.548 4.350 0.000 0.000 0.254 108 T C 0.553 175.232 174.700 -0.035 0.000 1.021 108 T CA -0.120 61.895 62.100 -0.142 0.000 0.957 108 T CB 0.123 68.852 68.868 -0.231 0.000 1.047 108 T HN -0.102 nan 8.240 nan 0.000 0.511 109 V N 3.626 123.534 119.914 -0.009 0.000 2.389 109 V HA 0.315 4.435 4.120 0.000 0.000 0.264 109 V C 0.015 176.111 176.094 0.004 0.000 1.049 109 V CA -0.695 61.614 62.300 0.016 0.000 0.932 109 V CB 0.655 32.502 31.823 0.039 0.000 1.011 109 V HN 0.294 nan 8.190 nan 0.000 0.475 110 K N 3.680 124.080 120.400 0.000 0.000 2.333 110 K HA 0.432 4.752 4.320 0.000 0.000 0.241 110 K C -0.081 176.518 176.600 -0.001 0.000 1.193 110 K CA 0.157 56.440 56.287 -0.006 0.000 1.142 110 K CB 0.716 33.209 32.500 -0.012 0.000 1.731 110 K HN 0.586 nan 8.250 nan 0.000 0.344 111 S N 0.459 116.163 115.700 0.006 0.000 2.547 111 S HA 0.274 4.744 4.470 0.000 0.000 0.270 111 S C -0.651 173.959 174.600 0.016 0.000 1.150 111 S CA -0.612 57.592 58.200 0.007 0.000 0.850 111 S CB 1.263 64.466 63.200 0.006 0.000 1.118 111 S HN 0.314 nan 8.310 nan 0.000 0.461 112 D N 1.582 121.989 120.400 0.012 0.000 2.360 112 D HA 0.180 4.820 4.640 0.000 0.000 0.210 112 D C -0.072 176.236 176.300 0.012 0.000 1.047 112 D CA 0.326 54.337 54.000 0.018 0.000 0.854 112 D CB 0.318 41.123 40.800 0.008 0.000 0.936 112 D HN 0.430 nan 8.370 nan 0.000 0.514 113 K N 1.702 122.106 120.400 0.008 0.000 2.382 113 K HA 0.166 4.486 4.320 0.000 0.000 0.275 113 K C -2.481 174.125 176.600 0.009 0.000 1.009 113 K CA -1.350 54.940 56.287 0.005 0.000 0.970 113 K CB 0.286 32.786 32.500 0.000 0.000 0.934 113 K HN -0.145 nan 8.250 nan 0.000 0.479 114 P HA -0.033 nan 4.420 nan 0.000 0.263 114 P C -1.044 176.262 177.300 0.009 0.000 1.195 114 P CA 0.024 63.135 63.100 0.018 0.000 0.762 114 P CB 0.524 32.240 31.700 0.026 0.000 0.799 115 V N 5.597 125.526 119.914 0.025 0.000 2.349 115 V HA 0.231 4.351 4.120 0.000 0.000 0.284 115 V C -0.076 176.046 176.094 0.047 0.000 1.014 115 V CA -0.486 61.822 62.300 0.012 0.000 0.826 115 V CB 1.897 33.755 31.823 0.059 0.000 1.009 115 V HN 0.190 nan 8.190 nan 0.000 0.431 116 V N 5.794 125.696 119.914 -0.020 0.000 2.349 116 V HA 0.467 4.587 4.120 0.000 0.000 0.284 116 V C -0.354 175.715 176.094 -0.042 0.000 1.014 116 V CA -0.546 61.768 62.300 0.022 0.000 0.826 116 V CB 1.208 33.037 31.823 0.010 0.000 1.009 116 V HN 0.609 nan 8.190 nan 0.000 0.431 117 F N 3.670 123.590 119.950 -0.051 0.000 2.429 117 F HA 0.583 5.110 4.527 -0.000 0.000 0.348 117 F C 0.356 176.105 175.800 -0.085 0.000 1.109 117 F CA 0.108 58.065 58.000 -0.071 0.000 1.232 117 F CB 1.557 40.484 39.000 -0.122 0.000 1.157 117 F HN 0.302 nan 8.300 nan 0.000 0.564 118 V N 2.284 122.242 119.914 0.073 0.000 3.007 118 V HA 0.944 5.064 4.120 0.000 0.000 0.311 118 V C -1.123 174.994 176.094 0.039 0.000 1.120 118 V CA -0.342 61.967 62.300 0.015 0.000 0.980 118 V CB 1.779 33.596 31.823 -0.009 0.000 1.033 118 V HN 1.034 nan 8.190 nan 0.000 0.429 119 A N 3.827 126.649 122.820 0.004 0.000 2.529 119 A HA 1.087 5.407 4.320 0.000 0.000 0.296 119 A C -0.929 176.684 177.584 0.049 0.000 1.205 119 A CA -0.229 51.839 52.037 0.051 0.000 0.671 119 A CB 1.520 20.562 19.000 0.070 0.000 1.301 119 A HN 2.347 nan 8.150 nan 0.000 0.450 120 A N -0.782 122.090 122.820 0.087 0.000 2.547 120 A HA 0.617 4.937 4.320 0.000 0.000 0.297 120 A C -0.113 177.537 177.584 0.111 0.000 1.056 120 A CA -0.410 51.672 52.037 0.074 0.000 0.688 120 A CB 1.026 20.039 19.000 0.021 0.000 1.282 120 A HN 0.706 nan 8.150 nan 0.000 0.400 121 M N 0.426 120.093 119.600 0.112 0.000 2.510 121 M HA 0.152 4.632 4.480 0.000 0.000 0.256 121 M C 0.624 176.968 176.300 0.073 0.000 1.132 121 M CA 1.065 56.443 55.300 0.129 0.000 1.105 121 M CB -0.586 32.092 32.600 0.131 0.000 1.375 121 M HN 0.688 nan 8.290 nan 0.000 0.477 122 R N 0.782 121.277 120.500 -0.008 0.000 2.637 122 R HA 0.415 4.755 4.340 0.000 0.000 0.291 122 R C -2.356 173.800 176.300 -0.240 0.000 0.963 122 R CA -1.701 54.340 56.100 -0.099 0.000 0.901 122 R CB 1.404 31.673 30.300 -0.051 0.000 1.160 122 R HN -0.046 nan 8.270 nan 0.000 0.457 123 P HA -0.023 nan 4.420 nan 0.000 0.272 123 P C -0.027 177.139 177.300 -0.223 0.000 1.230 123 P CA 0.094 62.900 63.100 -0.490 0.000 0.788 123 P CB 0.848 32.112 31.700 -0.727 0.000 0.949 124 A N 2.226 124.952 122.820 -0.156 0.000 2.024 124 A HA -0.165 4.155 4.320 0.000 0.000 0.220 124 A C 1.861 179.403 177.584 -0.071 0.000 1.164 124 A CA 2.403 54.389 52.037 -0.086 0.000 0.643 124 A CB -1.848 17.116 19.000 -0.059 0.000 0.806 124 A HN 0.698 nan 8.150 nan 0.000 0.451 125 T N -2.894 111.611 114.554 -0.082 0.000 3.100 125 T HA 0.535 4.885 4.350 0.000 0.000 0.253 125 T C 0.771 175.441 174.700 -0.049 0.000 1.118 125 T CA 0.422 62.491 62.100 -0.053 0.000 1.058 125 T CB -0.373 68.472 68.868 -0.039 0.000 0.953 125 T HN 0.599 nan 8.240 nan 0.000 0.515 126 A N 1.360 124.138 122.820 -0.070 0.000 2.351 126 A HA 0.616 4.936 4.320 0.000 0.000 0.257 126 A C 0.319 177.885 177.584 -0.031 0.000 1.087 126 A CA -0.771 51.236 52.037 -0.050 0.000 0.798 126 A CB -0.073 18.887 19.000 -0.068 0.000 1.033 126 A HN 0.553 nan 8.150 nan 0.000 0.488 127 I N 1.157 121.717 120.570 -0.017 0.000 2.618 127 I HA 0.029 4.199 4.170 0.000 0.000 0.284 127 I C 0.782 176.892 176.117 -0.012 0.000 1.146 127 I CA 0.683 61.977 61.300 -0.011 0.000 1.425 127 I CB 0.437 38.434 38.000 -0.004 0.000 1.383 127 I HN 0.803 nan 8.210 nan 0.000 0.562 128 S N 3.591 119.284 115.700 -0.011 0.000 3.641 128 S HA -0.185 4.285 4.470 0.000 0.000 0.346 128 S C 0.408 175.001 174.600 -0.013 0.000 1.074 128 S CA 0.372 58.566 58.200 -0.009 0.000 1.026 128 S CB -1.178 62.020 63.200 -0.004 0.000 0.908 128 S HN 0.907 nan 8.310 nan 0.000 0.479 129 A N 1.459 124.266 122.820 -0.022 0.000 2.540 129 A HA 0.309 4.629 4.320 0.000 0.000 0.239 129 A C 1.287 178.860 177.584 -0.019 0.000 1.061 129 A CA 0.470 52.489 52.037 -0.031 0.000 0.758 129 A CB 0.240 19.213 19.000 -0.044 0.000 0.991 129 A HN 0.585 nan 8.150 nan 0.000 0.502 130 D N 2.595 122.987 120.400 -0.014 0.000 2.333 130 D HA -0.017 4.623 4.640 0.000 0.000 0.208 130 D C 1.506 177.803 176.300 -0.005 0.000 0.984 130 D CA 0.953 54.951 54.000 -0.002 0.000 0.873 130 D CB -0.723 40.086 40.800 0.015 0.000 0.935 130 D HN 0.569 nan 8.370 nan 0.000 0.521 131 G N 2.127 110.920 108.800 -0.012 0.000 2.476 131 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 131 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 131 G C -0.546 174.347 174.900 -0.012 0.000 1.164 131 G CA 0.815 45.908 45.100 -0.011 0.000 0.768 131 G HN 0.338 nan 8.290 nan 0.000 0.560 132 P HA -0.140 nan 4.420 nan 0.000 0.214 132 P C 2.027 179.319 177.300 -0.013 0.000 1.163 132 P CA 1.458 64.550 63.100 -0.014 0.000 0.889 132 P CB -0.111 31.580 31.700 -0.014 0.000 0.790 133 M N -0.785 118.807 119.600 -0.012 0.000 2.175 133 M HA -0.095 4.385 4.480 0.000 0.000 0.264 133 M C 1.397 177.688 176.300 -0.015 0.000 1.063 133 M CA 1.739 57.032 55.300 -0.013 0.000 1.119 133 M CB -1.151 31.442 32.600 -0.012 0.000 1.377 133 M HN -0.207 nan 8.290 nan 0.000 0.415 134 N N 0.260 118.953 118.700 -0.013 0.000 2.120 134 N HA -0.148 4.592 4.740 0.000 0.000 0.188 134 N C 1.640 177.139 175.510 -0.018 0.000 1.024 134 N CA 1.489 54.530 53.050 -0.016 0.000 0.852 134 N CB -0.743 37.739 38.487 -0.009 0.000 1.003 134 N HN 0.366 nan 8.380 nan 0.000 0.424 135 L N 0.693 121.907 121.223 -0.015 0.000 2.056 135 L HA 0.007 4.347 4.340 0.000 0.000 0.207 135 L C 2.012 178.871 176.870 -0.017 0.000 1.078 135 L CA 1.119 55.950 54.840 -0.016 0.000 0.749 135 L CB -0.811 41.240 42.059 -0.014 0.000 0.901 135 L HN 0.077 nan 8.230 nan 0.000 0.433 136 L N -0.240 120.973 121.223 -0.016 0.000 2.046 136 L HA -0.211 4.129 4.340 0.000 0.000 0.208 136 L C 2.385 179.244 176.870 -0.019 0.000 1.077 136 L CA 1.862 56.692 54.840 -0.016 0.000 0.747 136 L CB -0.691 41.359 42.059 -0.015 0.000 0.896 136 L HN 0.403 nan 8.230 nan 0.000 0.432 137 E N -0.587 119.600 120.200 -0.022 0.000 2.077 137 E HA -0.204 4.146 4.350 0.000 0.000 0.193 137 E C 2.175 178.760 176.600 -0.025 0.000 0.989 137 E CA 1.063 57.447 56.400 -0.028 0.000 0.800 137 E CB -0.314 29.365 29.700 -0.035 0.000 0.746 137 E HN 0.659 nan 8.360 nan 0.000 0.452 138 A N 0.946 123.753 122.820 -0.022 0.000 1.902 138 A HA -0.152 4.168 4.320 0.000 0.000 0.217 138 A C 2.489 180.064 177.584 -0.014 0.000 1.181 138 A CA 1.211 53.238 52.037 -0.017 0.000 0.623 138 A CB -0.637 18.350 19.000 -0.021 0.000 0.818 138 A HN 0.122 nan 8.150 nan 0.000 0.443 139 V N -0.134 119.770 119.914 -0.017 0.000 2.427 139 V HA -0.223 3.897 4.120 0.000 0.000 0.248 139 V C 2.623 178.711 176.094 -0.009 0.000 1.051 139 V CA 2.196 64.487 62.300 -0.015 0.000 1.048 139 V CB -0.794 31.019 31.823 -0.016 0.000 0.666 139 V HN 0.676 nan 8.190 nan 0.000 0.456 140 R N -0.106 120.386 120.500 -0.012 0.000 2.081 140 R HA -0.132 4.208 4.340 0.000 0.000 0.235 140 R C 2.199 178.499 176.300 -0.000 0.000 1.131 140 R CA 1.703 57.797 56.100 -0.012 0.000 0.960 140 R CB -0.310 29.976 30.300 -0.023 0.000 0.856 140 R HN 0.370 nan 8.270 nan 0.000 0.436 141 V N 0.965 120.882 119.914 0.004 0.000 2.307 141 V HA -0.195 3.925 4.120 0.000 0.000 0.245 141 V C 2.437 178.565 176.094 0.057 0.000 1.045 141 V CA 1.907 64.231 62.300 0.040 0.000 1.024 141 V CB -0.675 31.172 31.823 0.040 0.000 0.651 141 V HN 0.564 nan 8.190 nan 0.000 0.449 142 A N 0.278 123.115 122.820 0.028 0.000 1.972 142 A HA -0.057 4.263 4.320 0.000 0.000 0.219 142 A C 2.225 179.819 177.584 0.017 0.000 1.169 142 A CA 1.815 53.864 52.037 0.019 0.000 0.635 142 A CB -0.802 18.196 19.000 -0.004 0.000 0.810 142 A HN 0.568 nan 8.150 nan 0.000 0.446 143 G N -1.427 107.381 108.800 0.014 0.000 2.939 143 G HA2 0.101 4.061 3.960 0.000 0.000 0.210 143 G HA3 0.101 4.061 3.960 0.000 0.000 0.210 143 G C 0.200 175.110 174.900 0.017 0.000 1.160 143 G CA 0.278 45.383 45.100 0.010 0.000 0.770 143 G HN 0.422 nan 8.290 nan 0.000 0.543 144 D N 0.565 120.985 120.400 0.034 0.000 2.312 144 D HA 0.167 4.807 4.640 0.000 0.000 0.252 144 D C 0.894 177.222 176.300 0.046 0.000 1.150 144 D CA -0.383 53.643 54.000 0.044 0.000 0.870 144 D CB 1.096 41.941 40.800 0.074 0.000 1.153 144 D HN -0.155 nan 8.370 nan 0.000 0.457 145 K N 2.385 122.802 120.400 0.028 0.000 2.362 145 K HA -0.079 4.241 4.320 0.000 0.000 0.200 145 K C 1.410 178.016 176.600 0.009 0.000 1.046 145 K CA 0.616 56.912 56.287 0.015 0.000 0.952 145 K CB 0.214 32.718 32.500 0.006 0.000 0.753 145 K HN 0.501 nan 8.250 nan 0.000 0.466 146 Q N -0.082 119.738 119.800 0.033 0.000 2.472 146 Q HA 0.055 4.395 4.340 0.000 0.000 0.208 146 Q C 1.280 177.232 176.000 -0.081 0.000 0.958 146 Q CA 0.498 56.307 55.803 0.009 0.000 0.932 146 Q CB 0.154 28.948 28.738 0.093 0.000 1.007 146 Q HN 0.093 nan 8.270 nan 0.000 0.508 147 S N 0.083 115.787 115.700 0.007 0.000 2.593 147 S HA 0.106 4.576 4.470 0.000 0.000 0.217 147 S C 0.615 175.175 174.600 -0.067 0.000 0.966 147 S CA -0.060 58.127 58.200 -0.021 0.000 0.914 147 S CB 0.275 63.562 63.200 0.145 0.000 0.776 147 S HN 0.257 nan 8.310 nan 0.000 0.523 148 R N 0.664 121.129 120.500 -0.060 0.000 2.594 148 R HA 0.351 4.691 4.340 0.000 0.000 0.272 148 R C 1.239 177.513 176.300 -0.044 0.000 1.074 148 R CA 0.541 56.619 56.100 -0.037 0.000 1.105 148 R CB 0.061 30.348 30.300 -0.023 0.000 1.008 148 R HN 0.271 nan 8.270 nan 0.000 0.472 149 G N 1.760 110.559 108.800 -0.002 0.000 2.225 149 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 149 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 149 G C 0.590 175.537 174.900 0.079 0.000 1.024 149 G CA 0.549 45.677 45.100 0.045 0.000 0.784 149 G HN 0.668 nan 8.290 nan 0.000 0.507 150 R N -0.189 120.312 120.500 0.001 0.000 2.362 150 R HA 0.452 4.792 4.340 0.000 0.000 0.227 150 R C 1.503 177.680 176.300 -0.205 0.000 0.905 150 R CA 0.501 56.574 56.100 -0.045 0.000 1.067 150 R CB 0.408 30.651 30.300 -0.095 0.000 1.078 150 R HN 1.438 nan 8.270 nan 0.000 0.516 151 G N 0.611 109.202 108.800 -0.348 0.000 2.757 151 G HA2 -0.235 3.725 3.960 0.000 0.000 0.638 151 G HA3 -0.235 3.725 3.960 0.000 0.000 0.638 151 G C -0.459 174.406 174.900 -0.058 0.000 1.344 151 G CA -0.854 43.875 45.100 -0.618 0.000 0.855 151 G HN -0.009 nan 8.290 nan 0.000 0.537 152 V N 1.175 121.217 119.914 0.213 0.000 2.637 152 V HA 0.511 4.631 4.120 0.000 0.000 0.296 152 V C 1.104 177.273 176.094 0.125 0.000 1.046 152 V CA 0.665 63.088 62.300 0.204 0.000 1.066 152 V CB 1.098 33.087 31.823 0.278 0.000 0.968 152 V HN 0.687 nan 8.190 nan 0.000 0.483 153 M N 4.213 123.893 119.600 0.134 0.000 2.664 153 M HA 0.635 5.115 4.480 0.000 0.000 0.314 153 M C -1.143 175.225 176.300 0.114 0.000 1.200 153 M CA -0.792 54.569 55.300 0.101 0.000 0.916 153 M CB 2.393 35.059 32.600 0.111 0.000 1.717 153 M HN 0.298 nan 8.290 nan 0.000 0.470 154 V N 2.224 122.168 119.914 0.051 0.000 2.443 154 V HA 0.448 4.568 4.120 0.000 0.000 0.293 154 V C -0.839 175.232 176.094 -0.038 0.000 1.021 154 V CA -0.747 61.545 62.300 -0.013 0.000 0.848 154 V CB 1.803 33.542 31.823 -0.139 0.000 0.998 154 V HN 0.605 nan 8.190 nan 0.000 0.424 155 V N 6.765 126.655 119.914 -0.042 0.000 2.398 155 V HA 0.681 4.801 4.120 0.000 0.000 0.286 155 V C -0.281 175.763 176.094 -0.083 0.000 1.026 155 V CA -0.466 61.802 62.300 -0.052 0.000 0.868 155 V CB 1.612 33.420 31.823 -0.025 0.000 0.982 155 V HN 0.782 nan 8.190 nan 0.000 0.443 156 I N 3.908 124.429 120.570 -0.082 0.000 2.746 156 I HA 0.360 4.530 4.170 0.000 0.000 0.290 156 I C -0.191 175.907 176.117 -0.030 0.000 1.600 156 I CA -0.362 60.908 61.300 -0.050 0.000 1.019 156 I CB 1.819 39.777 38.000 -0.070 0.000 1.426 156 I HN 0.680 nan 8.210 nan 0.000 0.460 157 N N 4.767 123.460 118.700 -0.010 0.000 2.725 157 N HA -0.201 4.539 4.740 0.000 0.000 0.251 157 N C -0.083 175.382 175.510 -0.075 0.000 1.031 157 N CA 1.645 54.685 53.050 -0.017 0.000 0.720 157 N CB -0.814 37.689 38.487 0.027 0.000 0.930 157 N HN 0.859 nan 8.380 nan 0.000 0.543 158 D N -3.065 117.286 120.400 -0.082 0.000 3.046 158 D HA -0.231 4.409 4.640 0.000 0.000 0.210 158 D C -0.391 175.799 176.300 -0.185 0.000 1.124 158 D CA 1.230 55.167 54.000 -0.105 0.000 0.986 158 D CB -0.544 40.205 40.800 -0.085 0.000 1.118 158 D HN 0.550 nan 8.370 nan 0.000 0.416 159 R N 0.117 120.464 120.500 -0.255 0.000 2.732 159 R HA 0.719 5.059 4.340 0.000 0.000 0.278 159 R C 0.404 176.564 176.300 -0.233 0.000 0.976 159 R CA -0.732 55.096 56.100 -0.452 0.000 0.963 159 R CB 1.205 30.895 30.300 -1.016 0.000 1.150 159 R HN 0.068 nan 8.270 nan 0.000 0.478 160 I N 1.025 121.512 120.570 -0.138 0.000 2.390 160 I HA 0.369 4.539 4.170 0.000 0.000 0.283 160 I C 0.458 176.691 176.117 0.194 0.000 1.016 160 I CA -0.610 60.709 61.300 0.032 0.000 1.151 160 I CB 2.011 40.040 38.000 0.048 0.000 1.293 160 I HN 0.566 nan 8.210 nan 0.000 0.458 161 G N 3.171 112.096 108.800 0.208 0.000 2.400 161 G HA2 0.419 4.379 3.960 0.000 0.000 0.333 161 G HA3 0.419 4.379 3.960 0.000 0.000 0.333 161 G C -0.610 174.368 174.900 0.130 0.000 1.143 161 G CA -0.405 44.856 45.100 0.269 0.000 0.914 161 G HN 0.469 nan 8.290 nan 0.000 0.480 162 S N 0.346 116.101 115.700 0.093 0.000 2.564 162 S HA 0.386 4.856 4.470 0.000 0.000 0.278 162 S C 1.727 176.239 174.600 -0.148 0.000 1.333 162 S CA 0.210 58.371 58.200 -0.064 0.000 1.048 162 S CB 0.963 64.056 63.200 -0.180 0.000 0.900 162 S HN 1.107 nan 8.310 nan 0.000 0.505 163 A N 4.533 127.205 122.820 -0.246 0.000 2.019 163 A HA -0.076 4.244 4.320 0.000 0.000 0.219 163 A C 2.037 179.486 177.584 -0.225 0.000 1.164 163 A CA 1.732 53.645 52.037 -0.206 0.000 0.644 163 A CB -0.517 18.373 19.000 -0.183 0.000 0.805 163 A HN 0.860 nan 8.150 nan 0.000 0.449 164 R N -1.568 118.596 120.500 -0.559 0.000 2.193 164 R HA 0.028 4.368 4.340 0.000 0.000 0.213 164 R C 1.151 177.101 176.300 -0.584 0.000 1.055 164 R CA 1.507 57.212 56.100 -0.660 0.000 0.995 164 R CB -0.548 29.366 30.300 -0.644 0.000 0.893 164 R HN 0.684 nan 8.270 nan 0.000 0.459 165 Y N -1.799 118.320 120.300 -0.302 0.000 2.607 165 Y HA 0.278 4.828 4.550 -0.000 0.000 0.276 165 Y C 0.418 176.202 175.900 -0.194 0.000 1.117 165 Y CA -1.177 56.758 58.100 -0.275 0.000 1.273 165 Y CB 0.398 38.762 38.460 -0.160 0.000 1.282 165 Y HN -0.081 nan 8.280 nan 0.000 0.514 166 I N 1.308 121.938 120.570 0.100 0.000 2.752 166 I HA 0.034 4.204 4.170 0.000 0.000 0.287 166 I C 0.302 176.563 176.117 0.240 0.000 1.188 166 I CA 1.179 62.582 61.300 0.170 0.000 1.427 166 I CB 0.841 38.966 38.000 0.208 0.000 1.365 166 I HN -0.010 nan 8.210 nan 0.000 0.585 167 T N 6.258 120.965 114.554 0.255 0.000 2.889 167 T HA 0.296 4.646 4.350 0.000 0.000 0.315 167 T C -1.002 173.719 174.700 0.035 0.000 1.291 167 T CA -0.964 61.268 62.100 0.220 0.000 1.028 167 T CB 0.851 69.794 68.868 0.125 0.000 1.235 167 T HN 0.634 nan 8.240 nan 0.000 0.491 168 K N 2.352 122.650 120.400 -0.171 0.000 2.310 168 K HA 0.290 4.610 4.320 0.000 0.000 0.290 168 K C 1.322 177.750 176.600 -0.287 0.000 1.077 168 K CA 0.178 56.083 56.287 -0.636 0.000 0.922 168 K CB 0.317 32.478 32.500 -0.565 0.000 1.057 168 K HN 0.746 nan 8.250 nan 0.000 0.479 169 T N 0.514 114.917 114.554 -0.252 0.000 3.037 169 T HA 0.051 4.401 4.350 0.000 0.000 0.251 169 T C 0.509 175.142 174.700 -0.111 0.000 1.079 169 T CA -0.111 61.912 62.100 -0.129 0.000 1.067 169 T CB 0.075 68.893 68.868 -0.083 0.000 0.948 169 T HN 0.415 nan 8.240 nan 0.000 0.496 170 N N 0.025 118.639 118.700 -0.145 0.000 2.258 170 N HA 0.560 5.300 4.740 0.000 0.000 0.299 170 N C 0.968 176.420 175.510 -0.097 0.000 1.047 170 N CA 0.106 53.099 53.050 -0.094 0.000 0.814 170 N CB 2.174 40.621 38.487 -0.067 0.000 1.413 170 N HN 0.108 nan 8.380 nan 0.000 0.478 171 A N 2.061 124.843 122.820 -0.063 0.000 1.972 171 A HA -0.056 4.264 4.320 0.000 0.000 0.219 171 A C 1.151 178.719 177.584 -0.027 0.000 1.169 171 A CA 1.765 53.773 52.037 -0.048 0.000 0.635 171 A CB 0.002 18.980 19.000 -0.037 0.000 0.810 171 A HN 0.627 nan 8.150 nan 0.000 0.446 172 S N -1.717 113.973 115.700 -0.017 0.000 2.817 172 S HA 0.122 4.592 4.470 0.000 0.000 0.262 172 S C 0.438 175.051 174.600 0.022 0.000 1.051 172 S CA 0.186 58.393 58.200 0.012 0.000 1.185 172 S CB 0.302 63.512 63.200 0.016 0.000 1.152 172 S HN 0.739 nan 8.310 nan 0.000 0.653 173 T N 0.197 114.755 114.554 0.006 0.000 2.918 173 T HA 0.578 4.928 4.350 0.000 0.000 0.283 173 T C 1.259 175.982 174.700 0.039 0.000 1.001 173 T CA -0.744 61.367 62.100 0.019 0.000 1.041 173 T CB 0.735 69.609 68.868 0.010 0.000 1.028 173 T HN 0.016 nan 8.240 nan 0.000 0.511 174 L N 0.641 121.894 121.223 0.050 0.000 2.141 174 L HA -0.005 4.335 4.340 0.000 0.000 0.209 174 L C 1.977 178.906 176.870 0.098 0.000 1.094 174 L CA 1.291 56.175 54.840 0.074 0.000 0.763 174 L CB -0.429 41.663 42.059 0.054 0.000 0.908 174 L HN 0.819 nan 8.230 nan 0.000 0.437 175 D N -1.889 118.555 120.400 0.074 0.000 2.370 175 D HA -0.087 4.553 4.640 0.000 0.000 0.230 175 D C 1.619 177.973 176.300 0.089 0.000 1.143 175 D CA 0.287 54.344 54.000 0.095 0.000 0.834 175 D CB 0.081 40.924 40.800 0.072 0.000 0.944 175 D HN 0.023 nan 8.370 nan 0.000 0.504 176 T N -0.314 114.260 114.554 0.034 0.000 2.759 176 T HA -0.135 4.215 4.350 0.000 0.000 0.269 176 T C 0.329 174.920 174.700 -0.180 0.000 1.042 176 T CA 0.619 62.652 62.100 -0.113 0.000 1.140 176 T CB -0.478 68.241 68.868 -0.249 0.000 0.864 176 T HN 0.100 nan 8.240 nan 0.000 0.455 177 F N 2.801 122.812 119.950 0.102 0.000 2.466 177 F HA 0.458 4.985 4.527 -0.000 0.000 0.363 177 F C 0.931 176.861 175.800 0.215 0.000 1.109 177 F CA -0.300 57.780 58.000 0.134 0.000 1.161 177 F CB 0.410 39.491 39.000 0.136 0.000 1.117 177 F HN -0.030 nan 8.300 nan 0.000 0.539 178 R N 1.904 122.536 120.500 0.220 0.000 2.739 178 R HA 0.815 5.155 4.340 0.000 0.000 0.271 178 R C -1.307 174.958 176.300 -0.059 0.000 1.010 178 R CA -1.330 54.805 56.100 0.058 0.000 0.897 178 R CB 1.984 32.290 30.300 0.009 0.000 1.236 178 R HN 0.480 nan 8.270 nan 0.000 0.466 179 A N 1.691 124.364 122.820 -0.245 0.000 2.893 179 A HA 0.262 4.582 4.320 0.000 0.000 0.333 179 A C 0.049 177.484 177.584 -0.247 0.000 1.152 179 A CA -0.732 51.188 52.037 -0.195 0.000 0.782 179 A CB 0.065 18.969 19.000 -0.161 0.000 1.108 179 A HN 0.768 nan 8.150 nan 0.000 0.469 180 N N 1.072 119.665 118.700 -0.178 0.000 2.037 180 N HA -0.195 4.545 4.740 0.000 0.000 0.196 180 N C 1.040 176.452 175.510 -0.162 0.000 1.034 180 N CA 1.880 54.838 53.050 -0.153 0.000 0.861 180 N CB 0.177 38.602 38.487 -0.104 0.000 1.039 180 N HN 0.709 nan 8.380 nan 0.000 0.427 181 E N 0.447 120.539 120.200 -0.180 0.000 2.318 181 E HA -0.035 4.315 4.350 0.000 0.000 0.193 181 E C 0.995 177.450 176.600 -0.242 0.000 0.998 181 E CA 0.540 56.829 56.400 -0.185 0.000 0.859 181 E CB 0.117 29.712 29.700 -0.176 0.000 0.812 181 E HN 0.482 nan 8.360 nan 0.000 0.492 182 E N -0.140 119.862 120.200 -0.329 0.000 2.460 182 E HA 0.236 4.586 4.350 0.000 0.000 0.200 182 E C 0.833 177.300 176.600 -0.222 0.000 1.011 182 E CA 0.447 56.609 56.400 -0.397 0.000 0.912 182 E CB 0.653 29.819 29.700 -0.890 0.000 0.953 182 E HN 0.204 nan 8.360 nan 0.000 0.494 183 G N 0.399 109.050 108.800 -0.248 0.000 2.749 183 G HA2 -0.306 3.654 3.960 0.000 0.000 0.242 183 G HA3 -0.306 3.654 3.960 0.000 0.000 0.242 183 G C -0.734 174.014 174.900 -0.252 0.000 1.364 183 G CA -0.376 44.562 45.100 -0.268 0.000 0.888 183 G HN 0.185 nan 8.290 nan 0.000 0.566 184 Y N -0.703 119.638 120.300 0.068 0.000 2.376 184 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 184 Y C 1.824 177.795 175.900 0.118 0.000 1.199 184 Y CA -0.852 57.303 58.100 0.092 0.000 1.206 184 Y CB 1.298 39.800 38.460 0.070 0.000 1.229 184 Y HN 0.385 nan 8.280 nan 0.000 0.480 185 L N 1.352 122.768 121.223 0.322 0.000 2.141 185 L HA 0.083 4.423 4.340 0.000 0.000 0.209 185 L C 1.020 178.081 176.870 0.318 0.000 1.094 185 L CA 1.147 56.162 54.840 0.292 0.000 0.763 185 L CB -0.355 41.875 42.059 0.285 0.000 0.908 185 L HN 0.862 nan 8.230 nan 0.000 0.437 186 G N -1.233 107.702 108.800 0.225 0.000 2.495 186 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 186 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 186 G C -1.741 173.143 174.900 -0.027 0.000 1.397 186 G CA 0.061 45.198 45.100 0.063 0.000 0.790 186 G HN -0.130 nan 8.290 nan 0.000 0.486 187 V N -2.468 117.410 119.914 -0.061 0.000 3.078 187 V HA 0.868 4.988 4.120 0.000 0.000 0.311 187 V C -0.776 175.302 176.094 -0.027 0.000 1.138 187 V CA -1.251 60.999 62.300 -0.084 0.000 1.007 187 V CB 1.925 33.702 31.823 -0.077 0.000 1.045 187 V HN 0.802 nan 8.190 nan 0.000 0.432 188 I N 3.759 124.307 120.570 -0.038 0.000 2.411 188 I HA 0.565 4.735 4.170 0.000 0.000 0.284 188 I C -1.127 175.012 176.117 0.036 0.000 1.012 188 I CA -0.361 60.941 61.300 0.004 0.000 1.119 188 I CB 1.622 39.592 38.000 -0.050 0.000 1.261 188 I HN 0.400 nan 8.210 nan 0.000 0.448 189 I N 4.420 125.070 120.570 0.134 0.000 2.582 189 I HA 0.363 4.533 4.170 0.000 0.000 0.292 189 I C 0.967 177.160 176.117 0.128 0.000 1.066 189 I CA -0.538 60.817 61.300 0.091 0.000 1.053 189 I CB 1.540 39.552 38.000 0.021 0.000 1.241 189 I HN 0.825 nan 8.210 nan 0.000 0.421 190 G N 6.083 114.919 108.800 0.060 0.000 2.356 190 G HA2 -0.321 3.639 3.960 0.000 0.000 0.296 190 G HA3 -0.321 3.639 3.960 0.000 0.000 0.296 190 G C 0.588 175.511 174.900 0.038 0.000 1.022 190 G CA 0.634 45.764 45.100 0.051 0.000 0.961 190 G HN 0.841 nan 8.290 nan 0.000 0.510 191 N N -2.121 116.591 118.700 0.019 0.000 2.741 191 N HA -0.205 4.535 4.740 0.000 0.000 0.251 191 N C 0.434 175.927 175.510 -0.029 0.000 1.112 191 N CA 1.982 55.029 53.050 -0.006 0.000 0.750 191 N CB -0.617 37.866 38.487 -0.008 0.000 1.119 191 N HN 1.072 nan 8.380 nan 0.000 0.561 192 R N 0.602 121.086 120.500 -0.026 0.000 2.621 192 R HA 0.600 4.940 4.340 0.000 0.000 0.292 192 R C -0.538 175.634 176.300 -0.214 0.000 0.969 192 R CA -0.571 55.440 56.100 -0.148 0.000 0.887 192 R CB 1.155 31.330 30.300 -0.209 0.000 1.180 192 R HN 0.055 nan 8.270 nan 0.000 0.450 193 I N 4.267 124.649 120.570 -0.313 0.000 2.365 193 I HA 0.225 4.395 4.170 0.000 0.000 0.291 193 I C -0.876 174.947 176.117 -0.490 0.000 1.004 193 I CA -0.601 60.497 61.300 -0.336 0.000 1.311 193 I CB 1.021 38.809 38.000 -0.354 0.000 1.401 193 I HN 0.591 nan 8.210 nan 0.000 0.491 194 Y N 5.709 125.863 120.300 -0.242 0.000 2.464 194 Y HA 0.361 4.911 4.550 0.000 0.000 0.326 194 Y C -0.607 175.195 175.900 -0.163 0.000 0.969 194 Y CA -0.669 57.352 58.100 -0.132 0.000 1.270 194 Y CB 0.650 39.069 38.460 -0.068 0.000 1.103 194 Y HN 0.353 nan 8.280 nan 0.000 0.491 195 Y N 2.791 123.162 120.300 0.118 0.000 2.359 195 Y HA 0.134 4.684 4.550 0.001 0.000 0.334 195 Y C 1.127 177.094 175.900 0.111 0.000 1.058 195 Y CA -0.124 58.036 58.100 0.099 0.000 1.244 195 Y CB 1.125 39.621 38.460 0.059 0.000 1.187 195 Y HN 0.658 nan 8.280 nan 0.000 0.510 196 Q N 1.499 121.471 119.800 0.287 0.000 2.387 196 Q HA 0.182 4.522 4.340 0.000 0.000 0.212 196 Q C -0.201 175.902 176.000 0.171 0.000 0.925 196 Q CA 0.427 56.349 55.803 0.198 0.000 0.901 196 Q CB 0.638 29.478 28.738 0.170 0.000 1.020 196 Q HN 0.573 nan 8.270 nan 0.000 0.545 197 N N 0.249 119.064 118.700 0.192 0.000 2.455 197 N HA 0.418 5.158 4.740 0.000 0.000 0.278 197 N C -1.234 174.361 175.510 0.142 0.000 1.291 197 N CA -0.502 52.638 53.050 0.151 0.000 0.780 197 N CB 1.964 40.541 38.487 0.151 0.000 1.520 197 N HN -0.062 nan 8.380 nan 0.000 0.486 198 R N 0.646 121.213 120.500 0.112 0.000 2.480 198 R HA 0.450 4.790 4.340 0.000 0.000 0.306 198 R C -0.209 176.168 176.300 0.128 0.000 0.958 198 R CA -0.749 55.407 56.100 0.094 0.000 0.861 198 R CB 2.296 32.632 30.300 0.060 0.000 1.171 198 R HN 0.561 nan 8.270 nan 0.000 0.445 199 I N 1.998 122.653 120.570 0.142 0.000 2.648 199 I HA -0.076 4.094 4.170 0.000 0.000 0.284 199 I C 0.080 176.292 176.117 0.158 0.000 1.153 199 I CA 0.488 61.886 61.300 0.164 0.000 1.426 199 I CB 0.560 38.593 38.000 0.055 0.000 1.381 199 I HN 0.562 nan 8.210 nan 0.000 0.571 200 D N 7.999 128.498 120.400 0.164 0.000 3.110 200 D HA 0.249 4.889 4.640 0.000 0.000 0.254 200 D C -0.884 175.473 176.300 0.095 0.000 1.283 200 D CA 0.032 54.098 54.000 0.110 0.000 0.944 200 D CB 0.044 40.903 40.800 0.099 0.000 1.066 200 D HN 0.306 nan 8.370 nan 0.000 0.496 201 K N 0.254 120.706 120.400 0.087 0.000 2.533 201 K HA 0.390 4.710 4.320 0.000 0.000 0.272 201 K C -0.347 176.224 176.600 -0.049 0.000 0.985 201 K CA -0.827 55.485 56.287 0.042 0.000 0.876 201 K CB 1.618 34.185 32.500 0.111 0.000 1.452 201 K HN 0.068 nan 8.250 nan 0.000 0.439 202 L N 2.260 123.338 121.223 -0.242 0.000 2.397 202 L HA 0.315 4.655 4.340 0.000 0.000 0.271 202 L C 0.162 176.917 176.870 -0.192 0.000 1.148 202 L CA 0.046 54.629 54.840 -0.428 0.000 0.825 202 L CB 0.092 41.622 42.059 -0.882 0.000 1.117 202 L HN 0.786 nan 8.230 nan 0.000 0.456 203 H N -1.056 117.922 119.070 -0.154 0.000 2.917 203 H HA 0.333 4.889 4.556 0.000 0.000 0.299 203 H C 0.242 175.453 175.328 -0.195 0.000 1.418 203 H CA -0.508 55.387 56.048 -0.254 0.000 1.138 203 H CB 0.239 29.570 29.762 -0.718 0.000 1.830 203 H HN 0.660 nan 8.280 nan 0.000 0.514 204 T N -2.098 112.469 114.554 0.022 0.000 8.188 204 T HA -0.412 3.938 4.350 0.000 0.000 0.253 204 T C 1.837 176.527 174.700 -0.017 0.000 1.618 204 T CA 4.094 66.214 62.100 0.033 0.000 1.500 204 T CB -2.496 66.454 68.868 0.137 0.000 1.763 204 T HN 1.611 nan 8.240 nan 0.000 0.450 205 T N -0.032 114.508 114.554 -0.023 0.000 2.946 205 T HA -0.027 4.323 4.350 0.000 0.000 0.271 205 T C 1.709 176.360 174.700 -0.082 0.000 1.104 205 T CA 1.542 63.613 62.100 -0.049 0.000 1.114 205 T CB -0.454 68.390 68.868 -0.040 0.000 0.867 205 T HN 0.801 nan 8.240 nan 0.000 0.513 206 R N 0.627 121.049 120.500 -0.131 0.000 2.546 206 R HA 0.370 4.710 4.340 0.000 0.000 0.320 206 R C 0.401 176.643 176.300 -0.097 0.000 1.021 206 R CA -0.186 55.830 56.100 -0.141 0.000 1.088 206 R CB 0.587 30.758 30.300 -0.213 0.000 1.278 206 R HN 0.256 nan 8.270 nan 0.000 0.557 207 S N 0.082 115.759 115.700 -0.038 0.000 2.554 207 S HA 0.132 4.602 4.470 0.000 0.000 0.278 207 S C 0.825 175.347 174.600 -0.130 0.000 1.242 207 S CA -0.566 57.666 58.200 0.054 0.000 1.051 207 S CB 1.871 65.129 63.200 0.097 0.000 0.986 207 S HN 0.066 nan 8.310 nan 0.000 0.502 208 V N 5.709 125.410 119.914 -0.356 0.000 3.649 208 V HA 0.375 4.495 4.120 0.000 0.000 0.275 208 V C -0.341 175.414 176.094 -0.565 0.000 1.281 208 V CA 0.175 62.208 62.300 -0.444 0.000 1.143 208 V CB -0.797 30.752 31.823 -0.457 0.000 0.892 208 V HN 0.812 nan 8.190 nan 0.000 0.441 209 F N 1.864 121.651 119.950 -0.272 0.000 2.619 209 F HA 0.310 4.837 4.527 0.000 0.000 0.350 209 F C 0.565 176.241 175.800 -0.206 0.000 1.259 209 F CA -0.349 57.468 58.000 -0.305 0.000 1.204 209 F CB -0.001 38.714 39.000 -0.476 0.000 1.556 209 F HN 0.077 nan 8.300 nan 0.000 0.650 210 D N 2.648 123.037 120.400 -0.017 0.000 2.295 210 D HA 0.152 4.792 4.640 0.000 0.000 0.248 210 D C 0.537 176.849 176.300 0.021 0.000 1.154 210 D CA 0.013 54.009 54.000 -0.007 0.000 0.857 210 D CB 1.679 42.469 40.800 -0.016 0.000 1.117 210 D HN 0.332 nan 8.370 nan 0.000 0.468 211 V N 1.630 121.562 119.914 0.029 0.000 3.159 211 V HA 0.375 4.495 4.120 0.000 0.000 0.333 211 V C 0.731 176.866 176.094 0.068 0.000 1.424 211 V CA -0.647 61.690 62.300 0.061 0.000 1.125 211 V CB -0.518 31.366 31.823 0.101 0.000 1.075 211 V HN 0.286 nan 8.190 nan 0.000 0.482 212 R N 1.614 122.143 120.500 0.047 0.000 2.538 212 R HA 0.409 4.749 4.340 0.000 0.000 0.282 212 R C 1.538 177.864 176.300 0.045 0.000 1.009 212 R CA 1.114 57.240 56.100 0.044 0.000 1.063 212 R CB 0.269 30.587 30.300 0.030 0.000 0.945 212 R HN 0.780 nan 8.270 nan 0.000 0.414 213 G N 2.283 111.111 108.800 0.047 0.000 2.234 213 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 213 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 213 G C 0.283 175.212 174.900 0.048 0.000 0.987 213 G CA -0.172 44.954 45.100 0.043 0.000 0.625 213 G HN 0.437 nan 8.290 nan 0.000 0.532 214 L N 0.881 122.140 121.223 0.059 0.000 2.436 214 L HA 0.509 4.849 4.340 0.000 0.000 0.265 214 L C 1.732 178.639 176.870 0.061 0.000 1.168 214 L CA 0.741 55.618 54.840 0.063 0.000 0.815 214 L CB 1.106 43.214 42.059 0.080 0.000 1.109 214 L HN 0.365 nan 8.230 nan 0.000 0.462 215 T N -3.502 111.084 114.554 0.052 0.000 3.111 215 T HA 0.221 4.571 4.350 0.000 0.000 0.284 215 T C 0.126 174.849 174.700 0.040 0.000 0.983 215 T CA 0.072 62.198 62.100 0.044 0.000 0.900 215 T CB 0.196 69.085 68.868 0.034 0.000 1.132 215 T HN 0.644 nan 8.240 nan 0.000 0.531 216 S N 0.418 116.147 115.700 0.048 0.000 2.587 216 S HA 0.743 5.213 4.470 0.000 0.000 0.269 216 S C -1.808 172.829 174.600 0.061 0.000 1.154 216 S CA -1.047 57.180 58.200 0.045 0.000 0.824 216 S CB 1.274 64.497 63.200 0.038 0.000 1.118 216 S HN 0.279 nan 8.310 nan 0.000 0.462 217 L N 0.884 122.143 121.223 0.061 0.000 2.354 217 L HA 0.649 4.989 4.340 0.000 0.000 0.264 217 L C -2.511 174.398 176.870 0.065 0.000 1.008 217 L CA -2.419 52.468 54.840 0.078 0.000 0.819 217 L CB 1.894 44.016 42.059 0.105 0.000 1.339 217 L HN 0.526 nan 8.230 nan 0.000 0.420 218 P HA 0.016 nan 4.420 nan 0.000 0.266 218 P C -0.935 176.402 177.300 0.062 0.000 1.195 218 P CA -0.186 62.952 63.100 0.063 0.000 0.768 218 P CB 0.431 32.171 31.700 0.066 0.000 0.838 219 K N 2.272 122.707 120.400 0.058 0.000 2.339 219 K HA 0.323 4.643 4.320 0.000 0.000 0.286 219 K C -1.161 175.475 176.600 0.060 0.000 1.050 219 K CA -0.257 56.064 56.287 0.057 0.000 0.956 219 K CB 0.213 32.748 32.500 0.057 0.000 0.990 219 K HN 0.167 nan 8.250 nan 0.000 0.475 220 V N 4.708 124.658 119.914 0.059 0.000 2.569 220 V HA 0.225 4.345 4.120 0.000 0.000 0.301 220 V C -0.876 175.249 176.094 0.052 0.000 1.044 220 V CA -0.990 61.348 62.300 0.062 0.000 0.874 220 V CB 1.885 33.755 31.823 0.078 0.000 1.002 220 V HN 0.847 nan 8.190 nan 0.000 0.424 221 D N 3.416 123.841 120.400 0.043 0.000 2.340 221 D HA 0.656 5.296 4.640 0.000 0.000 0.243 221 D C -0.569 175.750 176.300 0.031 0.000 0.988 221 D CA -0.283 53.732 54.000 0.026 0.000 0.959 221 D CB 2.717 43.519 40.800 0.003 0.000 1.226 221 D HN 0.332 nan 8.370 nan 0.000 0.509 222 I N 1.393 121.980 120.570 0.028 0.000 2.406 222 I HA 0.302 4.472 4.170 0.000 0.000 0.290 222 I C -0.517 175.624 176.117 0.039 0.000 0.999 222 I CA -0.609 60.720 61.300 0.048 0.000 1.124 222 I CB 1.449 39.489 38.000 0.067 0.000 1.289 222 I HN 0.010 nan 8.210 nan 0.000 0.441 223 L N 6.021 127.273 121.223 0.048 0.000 2.329 223 L HA 0.450 4.790 4.340 0.000 0.000 0.279 223 L C -0.743 176.243 176.870 0.195 0.000 1.014 223 L CA -0.873 53.995 54.840 0.047 0.000 0.814 223 L CB 1.731 43.673 42.059 -0.196 0.000 1.257 223 L HN 0.432 nan 8.230 nan 0.000 0.424 224 Y N 1.082 121.440 120.300 0.098 0.000 2.301 224 Y HA 0.497 5.047 4.550 -0.000 0.000 0.328 224 Y C 0.678 176.757 175.900 0.298 0.000 1.242 224 Y CA -0.131 58.051 58.100 0.138 0.000 1.323 224 Y CB 1.689 40.225 38.460 0.128 0.000 1.266 224 Y HN 0.527 nan 8.280 nan 0.000 0.527 225 G N 3.923 112.633 108.800 -0.149 0.000 2.416 225 G HA2 0.541 4.501 3.960 0.000 0.000 0.324 225 G HA3 0.541 4.501 3.960 0.000 0.000 0.324 225 G C -2.129 172.865 174.900 0.157 0.000 1.194 225 G CA -0.415 44.707 45.100 0.037 0.000 0.922 225 G HN 0.692 nan 8.290 nan 0.000 0.467 226 Y N -1.570 118.767 120.300 0.062 0.000 2.774 226 Y HA 0.489 5.039 4.550 0.000 0.000 0.346 226 Y C -0.370 175.578 175.900 0.080 0.000 1.222 226 Y CA -1.621 56.525 58.100 0.077 0.000 1.088 226 Y CB 0.492 39.055 38.460 0.172 0.000 1.354 226 Y HN 0.501 nan 8.280 nan 0.000 0.455 227 Q N 1.888 121.794 119.800 0.176 0.000 2.286 227 Q HA 0.113 4.453 4.340 0.000 0.000 0.290 227 Q C -0.572 175.434 176.000 0.010 0.000 1.049 227 Q CA 1.439 57.284 55.803 0.070 0.000 0.923 227 Q CB 0.055 28.857 28.738 0.107 0.000 1.183 227 Q HN 0.750 nan 8.270 nan 0.000 0.383 228 D N 0.886 121.249 120.400 -0.063 0.000 3.041 228 D HA -0.144 4.496 4.640 0.000 0.000 0.220 228 D C -0.672 175.494 176.300 -0.224 0.000 1.157 228 D CA 1.182 55.142 54.000 -0.067 0.000 0.876 228 D CB -0.923 39.905 40.800 0.047 0.000 1.107 228 D HN 0.759 nan 8.370 nan 0.000 0.422 229 D N 0.751 120.827 120.400 -0.540 0.000 2.493 229 D HA 0.120 4.760 4.640 0.000 0.000 0.240 229 D C -2.138 173.995 176.300 -0.278 0.000 1.142 229 D CA -0.753 52.784 54.000 -0.772 0.000 0.872 229 D CB 0.431 40.778 40.800 -0.757 0.000 1.173 229 D HN 0.123 nan 8.370 nan 0.000 0.467 230 P HA 0.104 nan 4.420 nan 0.000 0.280 230 P C 0.319 177.528 177.300 -0.152 0.000 1.244 230 P CA -0.374 62.610 63.100 -0.194 0.000 0.784 230 P CB 1.551 33.003 31.700 -0.412 0.000 0.913 231 E N 2.712 122.899 120.200 -0.023 0.000 2.204 231 E HA -0.190 4.160 4.350 0.000 0.000 0.194 231 E C 1.466 178.148 176.600 0.137 0.000 0.989 231 E CA 0.849 57.287 56.400 0.064 0.000 0.824 231 E CB -0.399 29.309 29.700 0.013 0.000 0.756 231 E HN 0.596 nan 8.360 nan 0.000 0.477 232 Y N -0.953 119.426 120.300 0.132 0.000 2.403 232 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 232 Y C 1.778 177.748 175.900 0.117 0.000 1.143 232 Y CA 0.209 58.376 58.100 0.111 0.000 1.257 232 Y CB -0.287 38.219 38.460 0.077 0.000 0.984 232 Y HN 0.004 nan 8.280 nan 0.000 0.550 233 L N -0.011 121.037 121.223 -0.293 0.000 2.093 233 L HA -0.146 4.194 4.340 0.000 0.000 0.208 233 L C 2.031 178.845 176.870 -0.093 0.000 1.085 233 L CA 1.332 56.057 54.840 -0.192 0.000 0.755 233 L CB -1.465 40.378 42.059 -0.361 0.000 0.904 233 L HN 0.329 nan 8.230 nan 0.000 0.435 234 Y N -0.260 120.020 120.300 -0.034 0.000 2.200 234 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 234 Y C 2.464 178.389 175.900 0.043 0.000 1.137 234 Y CA 1.169 59.269 58.100 -0.000 0.000 1.163 234 Y CB -0.503 37.938 38.460 -0.032 0.000 0.988 234 Y HN 0.211 nan 8.280 nan 0.000 0.518 235 D N -0.026 120.510 120.400 0.228 0.000 2.116 235 D HA -0.223 4.417 4.640 0.000 0.000 0.193 235 D C 2.294 178.701 176.300 0.177 0.000 0.998 235 D CA 1.592 55.699 54.000 0.178 0.000 0.836 235 D CB -0.612 40.296 40.800 0.179 0.000 0.951 235 D HN 0.338 nan 8.370 nan 0.000 0.449 236 A N 1.188 124.126 122.820 0.198 0.000 1.865 236 A HA -0.114 4.206 4.320 0.000 0.000 0.217 236 A C 2.362 180.092 177.584 0.243 0.000 1.191 236 A CA 2.721 54.894 52.037 0.227 0.000 0.623 236 A CB -0.919 18.186 19.000 0.175 0.000 0.826 236 A HN 0.255 nan 8.150 nan 0.000 0.444 237 A N -0.039 122.852 122.820 0.118 0.000 1.883 237 A HA -0.136 4.184 4.320 0.000 0.000 0.217 237 A C 2.147 179.818 177.584 0.144 0.000 1.186 237 A CA 1.659 53.752 52.037 0.093 0.000 0.624 237 A CB -0.721 18.290 19.000 0.018 0.000 0.822 237 A HN 0.521 nan 8.150 nan 0.000 0.444 238 I N -0.479 120.170 120.570 0.131 0.000 2.163 238 I HA -0.356 3.814 4.170 0.000 0.000 0.243 238 I C 2.750 178.926 176.117 0.099 0.000 1.085 238 I CA 1.805 63.170 61.300 0.108 0.000 1.347 238 I CB -0.564 37.496 38.000 0.100 0.000 1.044 238 I HN 0.456 nan 8.210 nan 0.000 0.408 239 Q N -0.263 119.608 119.800 0.118 0.000 2.226 239 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 239 Q C 1.155 177.108 176.000 -0.079 0.000 0.975 239 Q CA 1.266 57.087 55.803 0.030 0.000 0.866 239 Q CB -0.163 28.596 28.738 0.034 0.000 0.915 239 Q HN 0.632 nan 8.270 nan 0.000 0.440 240 H N -1.139 117.953 119.070 0.037 0.000 2.537 240 H HA 0.237 4.793 4.556 0.000 0.000 0.295 240 H C 0.624 175.970 175.328 0.030 0.000 1.054 240 H CA 0.415 56.482 56.048 0.032 0.000 1.156 240 H CB 0.339 30.119 29.762 0.031 0.000 1.468 240 H HN 0.345 nan 8.280 nan 0.000 0.551 241 G N 1.206 110.059 108.800 0.088 0.000 2.295 241 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 241 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 241 G C 0.437 175.382 174.900 0.075 0.000 1.055 241 G CA 0.346 45.486 45.100 0.066 0.000 0.922 241 G HN 0.492 nan 8.290 nan 0.000 0.503 242 V N -3.179 116.786 119.914 0.085 0.000 2.924 242 V HA 0.613 4.733 4.120 0.000 0.000 0.305 242 V C 1.285 177.416 176.094 0.063 0.000 1.073 242 V CA -0.064 62.280 62.300 0.072 0.000 1.098 242 V CB 1.407 33.270 31.823 0.068 0.000 1.000 242 V HN 0.089 nan 8.190 nan 0.000 0.484 243 K N 2.332 122.768 120.400 0.060 0.000 2.334 243 K HA 0.347 4.667 4.320 0.000 0.000 0.195 243 K C 0.633 177.268 176.600 0.058 0.000 1.045 243 K CA 1.022 57.343 56.287 0.057 0.000 1.004 243 K CB 0.804 33.340 32.500 0.059 0.000 0.837 243 K HN 1.010 nan 8.250 nan 0.000 0.510 244 G N 0.526 109.363 108.800 0.062 0.000 2.696 244 G HA2 0.641 4.601 3.960 0.000 0.000 0.295 244 G HA3 0.641 4.601 3.960 0.000 0.000 0.295 244 G C -1.388 173.550 174.900 0.062 0.000 1.398 244 G CA -0.604 44.533 45.100 0.061 0.000 0.920 244 G HN -0.020 nan 8.290 nan 0.000 0.492 245 I N 1.044 121.652 120.570 0.063 0.000 2.466 245 I HA 0.344 4.514 4.170 0.000 0.000 0.289 245 I C -0.535 175.633 176.117 0.084 0.000 1.026 245 I CA -1.028 60.311 61.300 0.066 0.000 1.078 245 I CB 2.365 40.408 38.000 0.072 0.000 1.249 245 I HN 0.120 nan 8.210 nan 0.000 0.429 246 V N 6.476 126.446 119.914 0.093 0.000 2.394 246 V HA 0.215 4.335 4.120 0.000 0.000 0.282 246 V C -0.865 175.324 176.094 0.158 0.000 1.031 246 V CA -0.572 61.797 62.300 0.115 0.000 0.881 246 V CB 1.513 33.404 31.823 0.114 0.000 0.982 246 V HN 0.471 nan 8.190 nan 0.000 0.451 247 Y N 4.889 125.206 120.300 0.028 0.000 2.385 247 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 247 Y C 0.443 176.347 175.900 0.007 0.000 0.965 247 Y CA -1.402 56.714 58.100 0.027 0.000 1.180 247 Y CB 1.093 39.586 38.460 0.054 0.000 1.139 247 Y HN 0.651 nan 8.280 nan 0.000 0.502 248 A N 6.057 128.674 122.820 -0.338 0.000 3.056 248 A HA 0.497 4.817 4.320 0.000 0.000 0.274 248 A C 0.844 177.902 177.584 -0.877 0.000 1.661 248 A CA 0.187 51.974 52.037 -0.416 0.000 1.363 248 A CB -1.231 17.670 19.000 -0.165 0.000 1.139 248 A HN 0.977 nan 8.150 nan 0.000 0.598 249 G N 0.689 108.789 108.800 -1.168 0.000 2.651 249 G HA2 0.448 4.408 3.960 0.000 0.000 0.260 249 G HA3 0.448 4.408 3.960 0.000 0.000 0.260 249 G C 0.213 174.809 174.900 -0.507 0.000 1.216 249 G CA -0.757 43.593 45.100 -1.251 0.000 0.913 249 G HN 0.590 nan 8.290 nan 0.000 0.535 250 M N 1.122 120.572 119.600 -0.250 0.000 2.217 250 M HA 0.350 4.830 4.480 0.000 0.000 0.354 250 M C 1.383 177.642 176.300 -0.068 0.000 1.225 250 M CA 1.031 56.262 55.300 -0.116 0.000 1.137 250 M CB 0.736 33.327 32.600 -0.016 0.000 1.576 250 M HN 1.045 nan 8.290 nan 0.000 0.461 251 G N 2.357 111.119 108.800 -0.064 0.000 2.652 251 G HA2 -0.310 3.650 3.960 0.000 0.000 0.318 251 G HA3 -0.310 3.650 3.960 0.000 0.000 0.318 251 G C 0.217 175.096 174.900 -0.035 0.000 1.295 251 G CA 0.153 45.231 45.100 -0.037 0.000 0.999 251 G HN 1.084 nan 8.290 nan 0.000 0.548 252 A N 0.842 123.657 122.820 -0.008 0.000 3.077 252 A HA 0.623 4.943 4.320 0.000 0.000 0.255 252 A C 1.930 179.533 177.584 0.030 0.000 1.728 252 A CA 1.324 53.365 52.037 0.006 0.000 1.383 252 A CB -1.324 17.684 19.000 0.014 0.000 1.097 252 A HN 2.797 nan 8.150 nan 0.000 0.634 253 G N 0.877 109.690 108.800 0.022 0.000 2.283 253 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 253 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 253 G C 0.463 175.494 174.900 0.218 0.000 1.029 253 G CA 0.592 45.763 45.100 0.117 0.000 0.840 253 G HN 1.793 nan 8.290 nan 0.000 0.505 254 S N -1.607 114.180 115.700 0.145 0.000 2.572 254 S HA 0.614 5.084 4.470 0.000 0.000 0.279 254 S C 0.164 174.879 174.600 0.191 0.000 1.341 254 S CA -0.078 58.193 58.200 0.118 0.000 1.043 254 S CB 2.503 65.739 63.200 0.060 0.000 0.887 254 S HN 1.135 nan 8.310 nan 0.000 0.516 255 V N 2.660 122.609 119.914 0.058 0.000 2.588 255 V HA 0.546 4.666 4.120 0.000 0.000 0.304 255 V C 0.586 176.643 176.094 -0.062 0.000 1.042 255 V CA -0.721 61.553 62.300 -0.043 0.000 0.877 255 V CB 1.450 33.151 31.823 -0.205 0.000 0.996 255 V HN 1.168 nan 8.190 nan 0.000 0.425 256 S N 3.249 118.910 115.700 -0.066 0.000 2.617 256 S HA 0.221 4.691 4.470 0.000 0.000 0.259 256 S C 1.445 175.980 174.600 -0.109 0.000 1.301 256 S CA 0.077 58.234 58.200 -0.072 0.000 0.984 256 S CB 1.371 64.528 63.200 -0.072 0.000 0.954 256 S HN 1.297 nan 8.310 nan 0.000 0.572 257 V N -0.523 119.338 119.914 -0.089 0.000 2.594 257 V HA -0.101 4.019 4.120 0.000 0.000 0.253 257 V C 2.418 178.436 176.094 -0.128 0.000 1.069 257 V CA 1.534 63.776 62.300 -0.096 0.000 1.082 257 V CB -1.248 30.535 31.823 -0.066 0.000 0.680 257 V HN 0.835 nan 8.190 nan 0.000 0.469 258 R N 1.173 121.597 120.500 -0.128 0.000 2.073 258 R HA 0.107 4.447 4.340 0.000 0.000 0.229 258 R C 2.609 178.746 176.300 -0.271 0.000 1.120 258 R CA 1.326 57.337 56.100 -0.148 0.000 0.967 258 R CB -0.902 29.338 30.300 -0.100 0.000 0.862 258 R HN 0.596 nan 8.270 nan 0.000 0.436 259 G N 1.242 109.868 108.800 -0.289 0.000 2.422 259 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 259 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 259 G C 1.448 175.977 174.900 -0.618 0.000 1.146 259 G CA 0.558 45.351 45.100 -0.512 0.000 0.769 259 G HN 0.143 nan 8.290 nan 0.000 0.547 260 I N 1.271 121.617 120.570 -0.374 0.000 2.226 260 I HA -0.164 4.006 4.170 0.000 0.000 0.245 260 I C 3.282 179.222 176.117 -0.295 0.000 1.100 260 I CA 0.893 62.013 61.300 -0.300 0.000 1.374 260 I CB -0.183 37.703 38.000 -0.189 0.000 1.057 260 I HN 0.250 nan 8.210 nan 0.000 0.413 261 A N 0.933 123.590 122.820 -0.271 0.000 1.877 261 A HA -0.142 4.178 4.320 0.000 0.000 0.216 261 A C 2.444 179.862 177.584 -0.276 0.000 1.186 261 A CA 1.961 53.870 52.037 -0.213 0.000 0.620 261 A CB -1.456 17.450 19.000 -0.156 0.000 0.822 261 A HN 0.454 nan 8.150 nan 0.000 0.443 262 G N -0.702 107.805 108.800 -0.489 0.000 2.418 262 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 262 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 262 G C 1.655 176.262 174.900 -0.489 0.000 1.158 262 G CA 1.219 45.950 45.100 -0.616 0.000 0.771 262 G HN 0.471 nan 8.290 nan 0.000 0.545 263 M N -0.177 119.071 119.600 -0.588 0.000 2.175 263 M HA 0.013 4.493 4.480 0.000 0.000 0.264 263 M C 2.765 178.981 176.300 -0.141 0.000 1.063 263 M CA 0.899 56.042 55.300 -0.262 0.000 1.119 263 M CB -0.211 32.228 32.600 -0.268 0.000 1.377 263 M HN 0.031 nan 8.290 nan 0.000 0.415 264 R N 0.846 121.251 120.500 -0.158 0.000 2.096 264 R HA -0.078 4.262 4.340 0.000 0.000 0.235 264 R C 1.969 178.232 176.300 -0.061 0.000 1.127 264 R CA 1.328 57.370 56.100 -0.096 0.000 0.968 264 R CB -0.614 29.628 30.300 -0.097 0.000 0.861 264 R HN 0.467 nan 8.270 nan 0.000 0.440 265 K N 0.230 120.592 120.400 -0.062 0.000 2.026 265 K HA -0.041 4.279 4.320 0.000 0.000 0.208 265 K C 2.180 178.784 176.600 0.006 0.000 1.048 265 K CA 1.389 57.664 56.287 -0.020 0.000 0.929 265 K CB -0.205 32.292 32.500 -0.006 0.000 0.713 265 K HN 0.107 nan 8.250 nan 0.000 0.439 266 A N 1.645 124.477 122.820 0.020 0.000 1.883 266 A HA -0.175 4.145 4.320 0.000 0.000 0.217 266 A C 2.159 179.758 177.584 0.025 0.000 1.186 266 A CA 1.455 53.522 52.037 0.049 0.000 0.624 266 A CB -0.815 18.239 19.000 0.090 0.000 0.822 266 A HN 0.178 nan 8.150 nan 0.000 0.444 267 L N -0.783 120.442 121.223 0.004 0.000 2.131 267 L HA -0.207 4.133 4.340 0.000 0.000 0.210 267 L C 2.519 179.389 176.870 -0.000 0.000 1.092 267 L CA 1.567 56.405 54.840 -0.002 0.000 0.759 267 L CB -0.585 41.463 42.059 -0.018 0.000 0.903 267 L HN 0.489 nan 8.230 nan 0.000 0.435 268 E N -0.040 120.158 120.200 -0.003 0.000 2.204 268 E HA -0.152 4.198 4.350 0.000 0.000 0.194 268 E C 1.566 178.171 176.600 0.007 0.000 0.989 268 E CA 0.659 57.059 56.400 -0.001 0.000 0.824 268 E CB 0.126 29.823 29.700 -0.005 0.000 0.756 268 E HN 0.340 nan 8.360 nan 0.000 0.477 269 K N -0.371 120.037 120.400 0.014 0.000 2.417 269 K HA 0.077 4.397 4.320 0.000 0.000 0.196 269 K C 0.857 177.471 176.600 0.022 0.000 1.023 269 K CA 0.618 56.917 56.287 0.020 0.000 1.122 269 K CB 1.091 33.608 32.500 0.029 0.000 0.850 269 K HN 0.248 nan 8.250 nan 0.000 0.521 270 G N 1.370 110.181 108.800 0.019 0.000 2.143 270 G HA2 -0.233 3.727 3.960 0.000 0.000 0.249 270 G HA3 -0.233 3.727 3.960 0.000 0.000 0.249 270 G C 0.184 175.100 174.900 0.027 0.000 0.981 270 G CA 0.068 45.180 45.100 0.021 0.000 0.665 270 G HN 0.130 nan 8.290 nan 0.000 0.528 271 V N 0.809 120.742 119.914 0.032 0.000 2.583 271 V HA 0.459 4.579 4.120 0.000 0.000 0.287 271 V C 1.097 177.210 176.094 0.032 0.000 1.051 271 V CA -0.590 61.734 62.300 0.040 0.000 1.010 271 V CB 1.793 33.648 31.823 0.054 0.000 0.988 271 V HN 0.222 nan 8.190 nan 0.000 0.478 272 V N 5.805 125.738 119.914 0.033 0.000 2.461 272 V HA 0.242 4.362 4.120 0.000 0.000 0.275 272 V C 0.112 176.216 176.094 0.016 0.000 1.047 272 V CA -0.255 62.056 62.300 0.017 0.000 0.955 272 V CB 1.517 33.352 31.823 0.019 0.000 0.988 272 V HN 0.606 nan 8.190 nan 0.000 0.471 273 V N 6.729 126.643 119.914 0.001 0.000 2.398 273 V HA 0.468 4.588 4.120 0.000 0.000 0.286 273 V C -0.031 176.045 176.094 -0.030 0.000 1.026 273 V CA -0.478 61.828 62.300 0.010 0.000 0.868 273 V CB 1.479 33.309 31.823 0.012 0.000 0.982 273 V HN 0.860 nan 8.190 nan 0.000 0.443 274 M N 6.524 126.112 119.600 -0.020 0.000 2.078 274 M HA 0.498 4.978 4.480 0.000 0.000 0.320 274 M C -0.467 175.848 176.300 0.025 0.000 0.969 274 M CA -0.362 54.881 55.300 -0.094 0.000 0.929 274 M CB 1.088 33.577 32.600 -0.187 0.000 1.504 274 M HN 0.491 nan 8.290 nan 0.000 0.419 275 R N 2.911 123.433 120.500 0.036 0.000 2.216 275 R HA 0.492 4.832 4.340 0.000 0.000 0.332 275 R C -0.252 176.099 176.300 0.084 0.000 1.056 275 R CA -0.242 55.954 56.100 0.160 0.000 0.901 275 R CB 1.075 31.479 30.300 0.175 0.000 1.039 275 R HN 0.841 nan 8.270 nan 0.000 0.456 276 S N 1.157 116.891 115.700 0.056 0.000 2.788 276 S HA 0.504 4.974 4.470 0.000 0.000 0.291 276 S C -0.489 174.056 174.600 -0.092 0.000 1.061 276 S CA -0.438 57.766 58.200 0.006 0.000 0.923 276 S CB 1.847 65.065 63.200 0.030 0.000 1.339 276 S HN 0.509 nan 8.310 nan 0.000 0.591 277 T N -0.376 114.115 114.554 -0.105 0.000 2.909 277 T HA 0.448 4.798 4.350 0.000 0.000 0.299 277 T C 0.468 175.064 174.700 -0.174 0.000 1.073 277 T CA -0.648 61.353 62.100 -0.164 0.000 0.999 277 T CB 1.291 70.105 68.868 -0.091 0.000 1.098 277 T HN 0.706 nan 8.240 nan 0.000 0.477 278 R N 1.495 121.842 120.500 -0.254 0.000 2.280 278 R HA 0.085 4.425 4.340 0.000 0.000 0.195 278 R C 1.694 177.940 176.300 -0.089 0.000 0.935 278 R CA 1.228 57.194 56.100 -0.223 0.000 1.033 278 R CB -0.819 29.164 30.300 -0.528 0.000 0.964 278 R HN 0.684 nan 8.270 nan 0.000 0.489 279 T N -2.636 111.866 114.554 -0.088 0.000 2.759 279 T HA 0.022 4.372 4.350 0.000 0.000 0.269 279 T C 1.720 176.402 174.700 -0.030 0.000 1.042 279 T CA 1.537 63.609 62.100 -0.048 0.000 1.140 279 T CB -0.213 68.627 68.868 -0.048 0.000 0.864 279 T HN 0.525 nan 8.240 nan 0.000 0.455 280 G N 0.982 109.763 108.800 -0.032 0.000 2.316 280 G HA2 -0.125 3.835 3.960 0.000 0.000 0.203 280 G HA3 -0.125 3.835 3.960 0.000 0.000 0.203 280 G C -0.048 174.827 174.900 -0.040 0.000 0.999 280 G CA -0.027 45.057 45.100 -0.026 0.000 0.649 280 G HN 0.741 nan 8.290 nan 0.000 0.489 281 N N -0.198 118.474 118.700 -0.046 0.000 2.708 281 N HA 0.571 5.311 4.740 0.000 0.000 0.257 281 N C 0.091 175.571 175.510 -0.050 0.000 1.373 281 N CA 0.455 53.470 53.050 -0.059 0.000 0.843 281 N CB 1.924 40.372 38.487 -0.066 0.000 1.503 281 N HN 1.559 nan 8.380 nan 0.000 0.504 282 G N 0.122 108.888 108.800 -0.056 0.000 2.655 282 G HA2 -0.105 3.855 3.960 0.000 0.000 0.680 282 G HA3 -0.105 3.855 3.960 0.000 0.000 0.680 282 G C -1.345 173.547 174.900 -0.013 0.000 1.302 282 G CA -0.888 44.189 45.100 -0.038 0.000 0.872 282 G HN 0.392 nan 8.290 nan 0.000 0.540 283 I N 0.332 120.903 120.570 0.002 0.000 2.353 283 I HA 0.423 4.593 4.170 0.000 0.000 0.293 283 I C 0.716 176.856 176.117 0.038 0.000 0.992 283 I CA -0.695 60.625 61.300 0.033 0.000 1.268 283 I CB 1.190 39.212 38.000 0.037 0.000 1.387 283 I HN 0.357 nan 8.210 nan 0.000 0.478 284 V N 8.967 128.917 119.914 0.061 0.000 2.318 284 V HA 0.262 4.382 4.120 0.000 0.000 0.271 284 V C -1.875 174.268 176.094 0.083 0.000 1.030 284 V CA -1.388 60.947 62.300 0.057 0.000 0.844 284 V CB 1.226 33.082 31.823 0.055 0.000 1.015 284 V HN 0.614 nan 8.190 nan 0.000 0.460 285 P HA 0.357 nan 4.420 nan 0.000 0.277 285 P C -2.768 174.577 177.300 0.074 0.000 1.240 285 P CA -1.861 61.283 63.100 0.073 0.000 0.798 285 P CB 0.559 32.285 31.700 0.042 0.000 0.979 286 P HA 0.176 nan 4.420 nan 0.000 0.269 286 P C -0.541 176.784 177.300 0.042 0.000 1.215 286 P CA 0.721 63.865 63.100 0.073 0.000 0.780 286 P CB 0.255 32.003 31.700 0.080 0.000 0.898 287 D N 1.164 121.582 120.400 0.030 0.000 2.354 287 D HA -0.016 4.624 4.640 0.000 0.000 0.230 287 D C 0.852 177.157 176.300 0.008 0.000 1.361 287 D CA -0.255 53.755 54.000 0.017 0.000 0.992 287 D CB 0.854 41.663 40.800 0.015 0.000 1.409 287 D HN 0.431 nan 8.370 nan 0.000 0.573 288 E N 2.210 122.414 120.200 0.006 0.000 2.333 288 E HA -0.169 4.181 4.350 0.000 0.000 0.198 288 E C 0.267 176.863 176.600 -0.008 0.000 1.007 288 E CA 0.990 57.390 56.400 0.000 0.000 0.845 288 E CB 0.121 29.822 29.700 0.001 0.000 0.766 288 E HN 0.539 nan 8.360 nan 0.000 0.507 289 E N 0.488 120.683 120.200 -0.008 0.000 2.502 289 E HA 0.172 4.522 4.350 0.000 0.000 0.194 289 E C 0.210 176.797 176.600 -0.023 0.000 1.062 289 E CA 0.009 56.400 56.400 -0.015 0.000 0.867 289 E CB 0.273 29.966 29.700 -0.012 0.000 0.888 289 E HN 0.257 nan 8.360 nan 0.000 0.510 290 L N 1.609 122.819 121.223 -0.021 0.000 2.333 290 L HA 0.436 4.776 4.340 0.000 0.000 0.269 290 L C -2.228 174.619 176.870 -0.039 0.000 1.010 290 L CA -2.425 52.395 54.840 -0.033 0.000 0.818 290 L CB 1.612 43.658 42.059 -0.022 0.000 1.306 290 L HN -0.146 nan 8.230 nan 0.000 0.430 291 P HA 0.330 nan 4.420 nan 0.000 0.276 291 P C 0.000 177.268 177.300 -0.053 0.000 1.244 291 P CA 0.245 63.308 63.100 -0.062 0.000 0.801 291 P CB 1.318 32.964 31.700 -0.089 0.000 1.006 292 G N 0.258 109.032 108.800 -0.044 0.000 2.760 292 G HA2 -0.154 3.806 3.960 0.000 0.000 0.246 292 G HA3 -0.154 3.806 3.960 0.000 0.000 0.246 292 G C -0.823 174.049 174.900 -0.045 0.000 1.359 292 G CA -0.501 44.574 45.100 -0.042 0.000 0.861 292 G HN 0.564 nan 8.290 nan 0.000 0.541 293 L N -0.706 120.472 121.223 -0.075 0.000 2.440 293 L HA 0.793 5.133 4.340 0.000 0.000 0.262 293 L C 1.005 177.812 176.870 -0.105 0.000 1.072 293 L CA -0.984 53.791 54.840 -0.108 0.000 0.798 293 L CB 1.419 43.357 42.059 -0.202 0.000 1.307 293 L HN 0.981 nan 8.230 nan 0.000 0.475 294 V N -2.602 117.246 119.914 -0.109 0.000 2.628 294 V HA 0.370 4.490 4.120 0.000 0.000 0.306 294 V C 0.579 176.613 176.094 -0.100 0.000 1.045 294 V CA -0.302 61.967 62.300 -0.051 0.000 0.905 294 V CB 1.528 33.377 31.823 0.043 0.000 0.997 294 V HN 0.854 nan 8.190 nan 0.000 0.436 295 S N 0.914 116.612 115.700 -0.004 0.000 2.650 295 S HA 0.036 4.506 4.470 0.000 0.000 0.219 295 S C 0.745 175.505 174.600 0.268 0.000 0.960 295 S CA 0.558 58.854 58.200 0.160 0.000 0.925 295 S CB -0.924 62.386 63.200 0.185 0.000 0.775 295 S HN 1.255 nan 8.310 nan 0.000 0.525 296 D N 1.662 122.177 120.400 0.192 0.000 3.528 296 D HA -0.256 4.384 4.640 0.000 0.000 0.163 296 D C 0.691 177.084 176.300 0.156 0.000 1.069 296 D CA 2.344 56.484 54.000 0.233 0.000 1.082 296 D CB -1.439 39.537 40.800 0.293 0.000 0.538 296 D HN 0.642 nan 8.370 nan 0.000 0.579 297 S N -0.055 115.725 115.700 0.134 0.000 2.597 297 S HA 0.334 4.804 4.470 0.000 0.000 0.224 297 S C 0.675 175.288 174.600 0.021 0.000 0.955 297 S CA -0.377 57.857 58.200 0.057 0.000 0.933 297 S CB 0.055 63.268 63.200 0.021 0.000 0.788 297 S HN 0.318 nan 8.310 nan 0.000 0.488 298 L N 4.314 125.577 121.223 0.066 0.000 2.367 298 L HA 0.333 4.673 4.340 0.000 0.000 0.275 298 L C 0.607 177.504 176.870 0.044 0.000 1.129 298 L CA -0.235 54.611 54.840 0.010 0.000 0.839 298 L CB 0.045 42.166 42.059 0.103 0.000 1.133 298 L HN 0.378 nan 8.230 nan 0.000 0.453 299 N N 4.193 122.891 118.700 -0.004 0.000 2.347 299 N HA 0.263 5.003 4.740 0.000 0.000 0.253 299 N C -2.148 173.433 175.510 0.119 0.000 1.274 299 N CA -1.827 51.254 53.050 0.052 0.000 0.941 299 N CB -0.193 38.324 38.487 0.049 0.000 1.200 299 N HN 0.169 nan 8.380 nan 0.000 0.514 300 P HA -0.176 nan 4.420 nan 0.000 0.216 300 P C 1.074 178.450 177.300 0.127 0.000 1.157 300 P CA 2.795 65.956 63.100 0.101 0.000 0.880 300 P CB -0.167 31.574 31.700 0.068 0.000 0.791 301 A N -0.910 121.980 122.820 0.118 0.000 1.877 301 A HA -0.256 4.064 4.320 0.000 0.000 0.216 301 A C 2.001 179.624 177.584 0.064 0.000 1.186 301 A CA 1.985 54.064 52.037 0.070 0.000 0.620 301 A CB -1.895 17.116 19.000 0.018 0.000 0.822 301 A HN 0.237 nan 8.150 nan 0.000 0.443 302 H N -0.444 118.639 119.070 0.021 0.000 2.389 302 H HA 0.139 4.694 4.556 -0.000 0.000 0.299 302 H C 2.422 177.826 175.328 0.126 0.000 1.081 302 H CA 1.410 57.449 56.048 -0.015 0.000 1.345 302 H CB -0.237 29.315 29.762 -0.351 0.000 1.393 302 H HN 0.512 nan 8.280 nan 0.000 0.520 303 A N 0.958 123.948 122.820 0.283 0.000 1.908 303 A HA -0.241 4.079 4.320 0.000 0.000 0.218 303 A C 2.294 180.100 177.584 0.370 0.000 1.181 303 A CA 1.869 54.153 52.037 0.411 0.000 0.627 303 A CB -0.562 18.669 19.000 0.386 0.000 0.818 303 A HN 0.412 nan 8.150 nan 0.000 0.445 304 R N -0.449 120.192 120.500 0.235 0.000 2.073 304 R HA -0.109 4.231 4.340 0.000 0.000 0.234 304 R C 1.855 178.247 176.300 0.154 0.000 1.134 304 R CA 1.712 57.919 56.100 0.178 0.000 0.952 304 R CB -0.318 30.055 30.300 0.122 0.000 0.850 304 R HN 0.413 nan 8.270 nan 0.000 0.433 305 I N 1.239 121.898 120.570 0.149 0.000 2.127 305 I HA -0.261 3.909 4.170 0.000 0.000 0.241 305 I C 2.376 178.457 176.117 -0.061 0.000 1.075 305 I CA 1.003 62.363 61.300 0.099 0.000 1.334 305 I CB -1.168 36.925 38.000 0.155 0.000 1.040 305 I HN 0.316 nan 8.210 nan 0.000 0.405 306 L N 0.549 121.742 121.223 -0.051 0.000 2.083 306 L HA -0.172 4.168 4.340 0.000 0.000 0.209 306 L C 2.280 179.064 176.870 -0.143 0.000 1.083 306 L CA 1.526 56.167 54.840 -0.332 0.000 0.752 306 L CB -0.802 40.964 42.059 -0.489 0.000 0.899 306 L HN 0.140 nan 8.230 nan 0.000 0.433 307 L N -0.884 120.466 121.223 0.212 0.000 2.056 307 L HA -0.174 4.166 4.340 0.000 0.000 0.207 307 L C 2.336 179.273 176.870 0.111 0.000 1.078 307 L CA 1.871 56.889 54.840 0.298 0.000 0.749 307 L CB -0.456 41.784 42.059 0.301 0.000 0.901 307 L HN 0.312 nan 8.230 nan 0.000 0.433 308 M N -1.437 118.196 119.600 0.054 0.000 2.086 308 M HA -0.242 4.238 4.480 0.000 0.000 0.261 308 M C 2.211 178.488 176.300 -0.039 0.000 1.067 308 M CA 1.833 57.154 55.300 0.036 0.000 1.116 308 M CB -0.509 32.133 32.600 0.069 0.000 1.348 308 M HN 0.248 nan 8.290 nan 0.000 0.407 309 L N -0.266 120.820 121.223 -0.227 0.000 2.093 309 L HA -0.139 4.202 4.340 0.000 0.000 0.208 309 L C 2.873 179.577 176.870 -0.276 0.000 1.085 309 L CA 0.975 55.556 54.840 -0.432 0.000 0.755 309 L CB -0.841 40.584 42.059 -1.057 0.000 0.904 309 L HN 0.307 nan 8.230 nan 0.000 0.435 310 A N 0.252 122.956 122.820 -0.194 0.000 1.908 310 A HA -0.189 4.131 4.320 0.000 0.000 0.218 310 A C 2.164 179.906 177.584 0.265 0.000 1.181 310 A CA 1.457 53.650 52.037 0.259 0.000 0.627 310 A CB -0.784 18.477 19.000 0.436 0.000 0.818 310 A HN 0.389 nan 8.150 nan 0.000 0.445 311 L N 0.371 121.685 121.223 0.152 0.000 2.456 311 L HA -0.112 4.228 4.340 0.000 0.000 0.224 311 L C 2.585 179.521 176.870 0.110 0.000 1.148 311 L CA 1.387 56.303 54.840 0.126 0.000 0.825 311 L CB -0.577 41.539 42.059 0.096 0.000 0.937 311 L HN 0.687 nan 8.230 nan 0.000 0.450 312 T N -3.909 110.710 114.554 0.109 0.000 3.088 312 T HA -0.010 4.340 4.350 0.000 0.000 0.259 312 T C 1.802 176.571 174.700 0.115 0.000 1.122 312 T CA 0.259 62.417 62.100 0.097 0.000 1.095 312 T CB 0.077 68.994 68.868 0.081 0.000 0.930 312 T HN 0.355 nan 8.240 nan 0.000 0.508 313 R N -0.263 120.336 120.500 0.166 0.000 2.287 313 R HA 0.358 4.698 4.340 0.000 0.000 0.197 313 R C 0.622 177.011 176.300 0.149 0.000 0.900 313 R CA 0.314 56.512 56.100 0.163 0.000 1.052 313 R CB 0.629 31.059 30.300 0.218 0.000 1.117 313 R HN 0.357 nan 8.270 nan 0.000 0.568 314 T N -0.977 113.676 114.554 0.164 0.000 2.786 314 T HA 0.158 4.508 4.350 0.000 0.000 0.316 314 T C -0.598 174.158 174.700 0.094 0.000 1.503 314 T CA -0.474 61.691 62.100 0.110 0.000 1.019 314 T CB 1.743 70.663 68.868 0.087 0.000 1.415 314 T HN 0.058 nan 8.240 nan 0.000 0.496 315 S N 0.675 116.410 115.700 0.058 0.000 2.780 315 S HA 0.271 4.741 4.470 0.000 0.000 0.248 315 S C -0.096 174.520 174.600 0.026 0.000 1.036 315 S CA -0.329 57.900 58.200 0.048 0.000 1.061 315 S CB 0.183 63.407 63.200 0.041 0.000 1.037 315 S HN 0.671 nan 8.310 nan 0.000 0.584 316 D N 3.422 123.830 120.400 0.014 0.000 2.338 316 D HA 0.301 4.941 4.640 0.000 0.000 0.255 316 D C -1.679 174.608 176.300 -0.021 0.000 1.237 316 D CA -1.995 52.000 54.000 -0.008 0.000 0.883 316 D CB 1.516 42.304 40.800 -0.021 0.000 1.087 316 D HN 0.022 nan 8.370 nan 0.000 0.485 317 P HA -0.163 nan 4.420 nan 0.000 0.216 317 P C 1.107 178.388 177.300 -0.032 0.000 1.150 317 P CA 1.361 64.447 63.100 -0.022 0.000 0.843 317 P CB 0.320 32.008 31.700 -0.019 0.000 0.787 318 K N -0.710 119.672 120.400 -0.030 0.000 2.057 318 K HA -0.065 4.255 4.320 0.000 0.000 0.206 318 K C 1.927 178.489 176.600 -0.064 0.000 1.050 318 K CA 1.195 57.466 56.287 -0.026 0.000 0.935 318 K CB -0.730 31.760 32.500 -0.017 0.000 0.715 318 K HN 0.039 nan 8.250 nan 0.000 0.439 319 V N 1.789 121.627 119.914 -0.126 0.000 2.358 319 V HA -0.220 3.900 4.120 0.000 0.000 0.246 319 V C 2.178 177.986 176.094 -0.477 0.000 1.047 319 V CA 1.494 63.615 62.300 -0.299 0.000 1.035 319 V CB -0.352 31.285 31.823 -0.310 0.000 0.658 319 V HN 0.260 nan 8.190 nan 0.000 0.452 320 I N -0.099 120.335 120.570 -0.227 0.000 2.226 320 I HA -0.289 3.881 4.170 0.000 0.000 0.245 320 I C 2.651 178.864 176.117 0.159 0.000 1.100 320 I CA 1.689 62.996 61.300 0.012 0.000 1.374 320 I CB -0.366 37.688 38.000 0.090 0.000 1.057 320 I HN 0.340 nan 8.210 nan 0.000 0.413 321 Q N 1.283 121.103 119.800 0.034 0.000 2.124 321 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 321 Q C 1.944 178.012 176.000 0.114 0.000 0.977 321 Q CA 1.874 57.694 55.803 0.027 0.000 0.850 321 Q CB -0.163 28.581 28.738 0.010 0.000 0.901 321 Q HN 0.374 nan 8.270 nan 0.000 0.429 322 E N -0.942 119.338 120.200 0.134 0.000 2.150 322 E HA -0.161 4.189 4.350 0.000 0.000 0.193 322 E C 1.550 178.377 176.600 0.378 0.000 0.985 322 E CA 1.348 57.885 56.400 0.228 0.000 0.814 322 E CB -0.432 29.340 29.700 0.120 0.000 0.752 322 E HN 0.672 nan 8.360 nan 0.000 0.466 323 Y N -1.163 119.335 120.300 0.329 0.000 2.145 323 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 323 Y C 1.839 177.966 175.900 0.378 0.000 1.145 323 Y CA 0.667 59.031 58.100 0.440 0.000 1.148 323 Y CB -0.221 38.479 38.460 0.400 0.000 0.981 323 Y HN 0.057 nan 8.280 nan 0.000 0.507 324 F N -1.121 119.004 119.950 0.293 0.000 2.451 324 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 324 F C 1.920 177.762 175.800 0.070 0.000 1.101 324 F CA 0.959 59.035 58.000 0.127 0.000 1.436 324 F CB -0.083 38.892 39.000 -0.042 0.000 1.074 324 F HN 0.223 nan 8.300 nan 0.000 0.553 325 H N -1.703 117.581 119.070 0.357 0.000 2.575 325 H HA 0.131 4.687 4.556 -0.000 0.000 0.267 325 H C 1.998 177.431 175.328 0.175 0.000 0.966 325 H CA 1.452 57.638 56.048 0.230 0.000 1.165 325 H CB -0.110 29.758 29.762 0.177 0.000 1.433 325 H HN 0.264 nan 8.280 nan 0.000 0.544 326 T N -3.449 111.282 114.554 0.295 0.000 2.959 326 T HA 0.136 4.486 4.350 0.000 0.000 0.254 326 T C 0.516 175.185 174.700 -0.051 0.000 1.003 326 T CA -0.153 62.009 62.100 0.104 0.000 0.950 326 T CB 0.212 69.103 68.868 0.038 0.000 1.090 326 T HN -0.065 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.396 120.300 0.160 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 327 Y CB 0.000 38.536 38.460 0.126 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758