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 1hg1_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIXXXXXXX XXXXXXXXXX XGVDTLINAV 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 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.142 nan 4.420 nan 0.000 0.272 5 P C -1.312 175.985 177.300 -0.004 0.000 1.230 5 P CA -0.425 62.674 63.100 -0.002 0.000 0.788 5 P CB 0.687 32.386 31.700 -0.001 0.000 0.949 6 N N 2.066 120.763 118.700 -0.004 0.000 2.414 6 N HA 0.278 5.018 4.740 0.000 0.000 0.256 6 N C -0.332 175.173 175.510 -0.008 0.000 1.029 6 N CA -0.206 52.840 53.050 -0.006 0.000 0.948 6 N CB 0.710 39.194 38.487 -0.005 0.000 1.102 6 N HN 0.299 nan 8.380 nan 0.000 0.496 7 I N 2.399 122.962 120.570 -0.011 0.000 2.433 7 I HA 0.318 4.488 4.170 0.000 0.000 0.292 7 I C 0.020 176.126 176.117 -0.019 0.000 1.001 7 I CA -0.856 60.434 61.300 -0.016 0.000 1.119 7 I CB 1.769 39.759 38.000 -0.016 0.000 1.289 7 I HN 0.019 nan 8.210 nan 0.000 0.438 8 V N 7.094 126.993 119.914 -0.025 0.000 2.394 8 V HA 0.429 4.549 4.120 0.000 0.000 0.282 8 V C 0.315 176.385 176.094 -0.040 0.000 1.031 8 V CA -0.516 61.769 62.300 -0.026 0.000 0.881 8 V CB 1.923 33.731 31.823 -0.024 0.000 0.982 8 V HN 0.416 nan 8.190 nan 0.000 0.451 9 I N 6.266 126.817 120.570 -0.032 0.000 2.307 9 I HA 0.352 4.522 4.170 0.000 0.000 0.289 9 I C -0.427 175.670 176.117 -0.033 0.000 1.021 9 I CA -0.242 61.033 61.300 -0.041 0.000 1.224 9 I CB 1.051 39.035 38.000 -0.028 0.000 1.376 9 I HN 0.353 nan 8.210 nan 0.000 0.470 10 L N 6.451 127.638 121.223 -0.061 0.000 2.257 10 L HA 0.561 4.901 4.340 0.000 0.000 0.290 10 L C 0.439 177.299 176.870 -0.016 0.000 1.044 10 L CA -0.386 54.434 54.840 -0.034 0.000 0.810 10 L CB 1.345 43.345 42.059 -0.098 0.000 1.193 10 L HN 0.629 nan 8.230 nan 0.000 0.425 11 A N 1.763 124.609 122.820 0.044 0.000 2.301 11 A HA 0.563 4.883 4.320 0.000 0.000 0.312 11 A C 0.730 178.384 177.584 0.116 0.000 1.182 11 A CA -0.125 51.944 52.037 0.053 0.000 0.826 11 A CB 0.839 19.861 19.000 0.038 0.000 1.134 11 A HN 0.818 nan 8.150 nan 0.000 0.501 12 T N -0.964 113.646 114.554 0.093 0.000 2.958 12 T HA 0.548 4.898 4.350 0.000 0.000 0.256 12 T C 0.870 175.580 174.700 0.017 0.000 0.983 12 T CA 0.967 63.142 62.100 0.126 0.000 0.924 12 T CB -0.039 68.900 68.868 0.119 0.000 1.136 12 T HN 2.450 nan 8.240 nan 0.000 0.506 13 G N -0.517 108.279 108.800 -0.008 0.000 2.315 13 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 13 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 13 G C -0.121 174.761 174.900 -0.031 0.000 1.289 13 G CA -0.168 44.916 45.100 -0.027 0.000 0.996 13 G HN 1.815 nan 8.290 nan 0.000 0.487 14 G N -3.025 105.761 108.800 -0.023 0.000 2.459 14 G HA2 0.409 4.369 3.960 0.000 0.000 0.685 14 G HA3 0.409 4.369 3.960 0.000 0.000 0.685 14 G C 0.632 175.545 174.900 0.022 0.000 1.303 14 G CA 0.525 45.629 45.100 0.006 0.000 0.907 14 G HN 1.740 nan 8.290 nan 0.000 0.632 15 T N 0.272 114.849 114.554 0.038 0.000 2.977 15 T HA -0.008 4.342 4.350 0.000 0.000 0.271 15 T C 1.815 176.535 174.700 0.033 0.000 1.105 15 T CA 1.428 63.550 62.100 0.036 0.000 1.116 15 T CB -0.193 68.704 68.868 0.048 0.000 0.878 15 T HN 0.601 nan 8.240 nan 0.000 0.509 36 V N -0.104 119.814 119.914 0.006 0.000 2.407 36 V HA -0.055 4.065 4.120 0.000 0.000 0.248 36 V C 2.161 178.257 176.094 0.003 0.000 1.055 36 V CA 3.181 65.485 62.300 0.007 0.000 1.049 36 V CB -0.570 31.260 31.823 0.011 0.000 0.662 36 V HN 0.727 nan 8.190 nan 0.000 0.455 37 D N -0.561 119.841 120.400 0.002 0.000 2.178 37 D HA -0.119 4.521 4.640 0.000 0.000 0.202 37 D C 2.238 178.538 176.300 0.000 0.000 0.974 37 D CA 1.670 55.670 54.000 0.001 0.000 0.841 37 D CB -0.230 40.570 40.800 0.000 0.000 0.953 37 D HN 0.462 nan 8.370 nan 0.000 0.478 38 T N 0.517 115.071 114.554 0.001 0.000 2.684 38 T HA -0.114 4.236 4.350 0.000 0.000 0.267 38 T C 2.019 176.720 174.700 0.001 0.000 1.036 38 T CA 0.725 62.826 62.100 0.001 0.000 1.148 38 T CB -0.290 68.579 68.868 0.001 0.000 0.863 38 T HN 0.139 nan 8.240 nan 0.000 0.436 39 L N 0.183 121.407 121.223 0.002 0.000 2.046 39 L HA -0.030 4.310 4.340 0.000 0.000 0.208 39 L C 2.499 179.369 176.870 -0.000 0.000 1.077 39 L CA 1.203 56.044 54.840 0.002 0.000 0.747 39 L CB -0.636 41.425 42.059 0.003 0.000 0.896 39 L HN 0.271 nan 8.230 nan 0.000 0.432 40 I N 0.033 120.602 120.570 -0.001 0.000 2.179 40 I HA -0.269 3.901 4.170 0.000 0.000 0.242 40 I C 2.160 178.276 176.117 -0.002 0.000 1.088 40 I CA 1.164 62.463 61.300 -0.003 0.000 1.357 40 I CB -0.425 37.573 38.000 -0.003 0.000 1.051 40 I HN 0.360 nan 8.210 nan 0.000 0.409 41 N N 1.186 119.885 118.700 -0.001 0.000 2.309 41 N HA -0.082 4.658 4.740 0.000 0.000 0.182 41 N C 1.846 177.356 175.510 -0.001 0.000 1.018 41 N CA 1.343 54.392 53.050 -0.001 0.000 0.876 41 N CB -0.204 38.282 38.487 -0.001 0.000 0.972 41 N HN 0.332 nan 8.380 nan 0.000 0.434 42 A N 0.246 123.066 122.820 -0.000 0.000 2.015 42 A HA -0.013 4.307 4.320 0.000 0.000 0.219 42 A C 1.268 178.852 177.584 -0.000 0.000 1.163 42 A CA 0.784 52.821 52.037 0.000 0.000 0.646 42 A CB 0.107 19.108 19.000 0.001 0.000 0.806 42 A HN 0.113 nan 8.150 nan 0.000 0.448 43 V N 0.564 120.478 119.914 -0.001 0.000 2.383 43 V HA 0.302 4.422 4.120 0.000 0.000 0.261 43 V C -2.324 173.768 176.094 -0.003 0.000 0.987 43 V CA -1.437 60.861 62.300 -0.002 0.000 0.853 43 V CB 1.336 33.157 31.823 -0.003 0.000 1.095 43 V HN 0.178 nan 8.190 nan 0.000 0.461 44 P HA -0.161 nan 4.420 nan 0.000 0.218 44 P C 1.419 178.716 177.300 -0.004 0.000 1.146 44 P CA 1.253 64.351 63.100 -0.003 0.000 0.820 44 P CB 0.274 31.972 31.700 -0.002 0.000 0.778 45 E N -0.268 119.929 120.200 -0.004 0.000 2.171 45 E HA -0.169 4.181 4.350 0.000 0.000 0.197 45 E C 2.053 178.649 176.600 -0.006 0.000 0.997 45 E CA 1.657 58.054 56.400 -0.005 0.000 0.810 45 E CB -1.530 28.167 29.700 -0.005 0.000 0.738 45 E HN 0.311 nan 8.360 nan 0.000 0.467 46 V N -0.158 119.752 119.914 -0.007 0.000 2.392 46 V HA -0.259 3.861 4.120 0.000 0.000 0.249 46 V C 2.154 178.243 176.094 -0.007 0.000 1.059 46 V CA 1.909 64.204 62.300 -0.008 0.000 1.051 46 V CB -0.745 31.073 31.823 -0.008 0.000 0.658 46 V HN 0.059 nan 8.190 nan 0.000 0.455 47 K N 0.682 121.078 120.400 -0.006 0.000 2.152 47 K HA -0.163 4.157 4.320 0.000 0.000 0.206 47 K C 2.165 178.762 176.600 -0.006 0.000 1.048 47 K CA 1.948 58.232 56.287 -0.006 0.000 0.933 47 K CB -0.274 32.224 32.500 -0.004 0.000 0.721 47 K HN 0.570 nan 8.250 nan 0.000 0.447 48 K N 0.418 120.814 120.400 -0.006 0.000 2.432 48 K HA 0.013 4.333 4.320 0.000 0.000 0.196 48 K C 1.730 178.326 176.600 -0.007 0.000 1.038 48 K CA 0.533 56.816 56.287 -0.006 0.000 0.986 48 K CB 0.187 32.683 32.500 -0.006 0.000 0.782 48 K HN 0.125 nan 8.250 nan 0.000 0.485 49 L N -0.254 120.964 121.223 -0.008 0.000 2.408 49 L HA 0.215 4.555 4.340 0.000 0.000 0.215 49 L C 0.669 177.534 176.870 -0.008 0.000 1.081 49 L CA -0.181 54.653 54.840 -0.009 0.000 0.840 49 L CB 0.283 42.336 42.059 -0.011 0.000 1.002 49 L HN 0.052 nan 8.230 nan 0.000 0.468 50 A N -0.851 121.965 122.820 -0.007 0.000 2.490 50 A HA 0.375 4.695 4.320 0.000 0.000 0.292 50 A C -1.444 176.137 177.584 -0.006 0.000 1.047 50 A CA -0.756 51.277 52.037 -0.006 0.000 0.632 50 A CB 0.539 19.535 19.000 -0.007 0.000 1.323 50 A HN 0.014 nan 8.150 nan 0.000 0.448 51 N N 0.805 119.501 118.700 -0.006 0.000 2.415 51 N HA 0.394 5.134 4.740 0.000 0.000 0.246 51 N C -0.748 174.758 175.510 -0.006 0.000 1.078 51 N CA 0.086 53.133 53.050 -0.005 0.000 0.942 51 N CB 1.304 39.788 38.487 -0.004 0.000 1.140 51 N HN 0.412 nan 8.380 nan 0.000 0.501 52 V N 2.892 122.802 119.914 -0.007 0.000 2.481 52 V HA 0.310 4.430 4.120 0.000 0.000 0.286 52 V C 0.319 176.409 176.094 -0.006 0.000 1.042 52 V CA -0.515 61.781 62.300 -0.008 0.000 0.928 52 V CB 1.367 33.185 31.823 -0.009 0.000 0.986 52 V HN 0.414 nan 8.190 nan 0.000 0.462 53 K N 3.153 123.549 120.400 -0.007 0.000 2.502 53 K HA 0.566 4.886 4.320 0.000 0.000 0.254 53 K C 0.110 176.708 176.600 -0.004 0.000 0.947 53 K CA -0.422 55.862 56.287 -0.004 0.000 0.834 53 K CB 2.163 34.661 32.500 -0.003 0.000 1.112 53 K HN 0.871 nan 8.250 nan 0.000 0.427 54 G N 1.830 110.629 108.800 -0.001 0.000 2.444 54 G HA2 0.253 4.213 3.960 0.000 0.000 0.268 54 G HA3 0.253 4.213 3.960 0.000 0.000 0.268 54 G C -0.924 173.982 174.900 0.009 0.000 1.203 54 G CA -0.094 45.007 45.100 0.002 0.000 0.835 54 G HN 0.624 nan 8.290 nan 0.000 0.543 55 E N 0.507 120.718 120.200 0.017 0.000 2.287 55 E HA 0.232 4.582 4.350 0.000 0.000 0.274 55 E C -1.098 175.536 176.600 0.056 0.000 0.896 55 E CA -0.710 55.710 56.400 0.035 0.000 0.788 55 E CB 1.675 31.401 29.700 0.043 0.000 1.244 55 E HN 0.302 nan 8.360 nan 0.000 0.408 56 Q N 4.721 124.550 119.800 0.048 0.000 2.472 56 Q HA 0.170 4.510 4.340 0.000 0.000 0.227 56 Q C -0.214 175.829 176.000 0.072 0.000 1.156 56 Q CA -0.016 55.818 55.803 0.051 0.000 0.924 56 Q CB 0.039 28.784 28.738 0.013 0.000 1.354 56 Q HN 0.699 nan 8.270 nan 0.000 0.525 57 F N 1.936 121.874 119.950 -0.020 0.000 2.113 57 F HA -0.015 4.513 4.527 0.000 0.000 0.297 57 F C 0.509 176.298 175.800 -0.018 0.000 1.103 57 F CA 1.260 59.250 58.000 -0.017 0.000 1.248 57 F CB 0.324 39.314 39.000 -0.016 0.000 0.999 57 F HN 0.517 nan 8.300 nan 0.000 0.475 58 S N -1.122 114.579 115.700 0.001 0.000 2.661 58 S HA 0.389 4.859 4.470 0.000 0.000 0.268 58 S C -1.390 173.206 174.600 -0.006 0.000 1.162 58 S CA -0.859 57.284 58.200 -0.096 0.000 0.817 58 S CB 1.456 64.603 63.200 -0.087 0.000 1.141 58 S HN 0.240 nan 8.310 nan 0.000 0.477 59 N N 0.343 119.024 118.700 -0.030 0.000 2.732 59 N HA 0.551 5.291 4.740 0.000 0.000 0.247 59 N C -0.953 174.540 175.510 -0.028 0.000 1.305 59 N CA -0.242 52.795 53.050 -0.021 0.000 0.762 59 N CB 0.747 39.220 38.487 -0.023 0.000 1.361 59 N HN 0.936 nan 8.380 nan 0.000 0.545 60 M N 0.648 120.228 119.600 -0.032 0.000 2.578 60 M HA 0.770 5.250 4.480 0.000 0.000 0.276 60 M C -1.221 175.049 176.300 -0.050 0.000 1.245 60 M CA -1.130 54.148 55.300 -0.035 0.000 0.871 60 M CB 1.510 34.091 32.600 -0.032 0.000 1.722 60 M HN 0.135 nan 8.290 nan 0.000 0.473 61 A N 1.396 124.194 122.820 -0.037 0.000 2.445 61 A HA 0.419 4.739 4.320 0.000 0.000 0.242 61 A C 1.150 178.702 177.584 -0.053 0.000 1.075 61 A CA 0.184 52.200 52.037 -0.035 0.000 0.777 61 A CB 0.097 19.088 19.000 -0.014 0.000 1.013 61 A HN 1.194 nan 8.150 nan 0.000 0.493 62 S N 0.939 116.601 115.700 -0.064 0.000 2.442 62 S HA -0.176 4.295 4.470 0.000 0.000 0.236 62 S C 1.325 175.942 174.600 0.028 0.000 1.007 62 S CA 1.298 59.463 58.200 -0.058 0.000 0.965 62 S CB -0.347 62.883 63.200 0.051 0.000 0.773 62 S HN 0.856 nan 8.310 nan 0.000 0.504 63 E N 1.515 121.728 120.200 0.022 0.000 2.472 63 E HA -0.088 4.262 4.350 0.000 0.000 0.200 63 E C 0.688 177.296 176.600 0.012 0.000 1.046 63 E CA 0.658 57.072 56.400 0.022 0.000 0.871 63 E CB -0.483 29.225 29.700 0.012 0.000 0.806 63 E HN 0.555 nan 8.360 nan 0.000 0.533 64 N N 0.069 118.771 118.700 0.003 0.000 2.205 64 N HA 0.099 4.839 4.740 0.000 0.000 0.201 64 N C 0.155 175.668 175.510 0.005 0.000 1.128 64 N CA -0.084 52.966 53.050 -0.000 0.000 0.867 64 N CB 0.307 38.789 38.487 -0.009 0.000 0.996 64 N HN 0.127 nan 8.380 nan 0.000 0.503 65 M N 1.579 121.188 119.600 0.015 0.000 2.248 65 M HA 0.022 4.502 4.480 0.000 0.000 0.345 65 M C 0.642 176.957 176.300 0.025 0.000 1.243 65 M CA 0.616 55.938 55.300 0.035 0.000 1.090 65 M CB 0.148 32.804 32.600 0.094 0.000 1.683 65 M HN 0.072 nan 8.290 nan 0.000 0.450 66 T N -0.488 114.073 114.554 0.011 0.000 2.924 66 T HA 0.608 4.958 4.350 0.000 0.000 0.291 66 T C 1.189 175.855 174.700 -0.056 0.000 1.045 66 T CA -0.448 61.645 62.100 -0.012 0.000 1.015 66 T CB 1.669 70.533 68.868 -0.007 0.000 1.103 66 T HN 0.718 nan 8.240 nan 0.000 0.496 67 G N 0.928 109.685 108.800 -0.073 0.000 2.469 67 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 67 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 67 G C 0.998 175.800 174.900 -0.164 0.000 1.150 67 G CA 0.985 45.993 45.100 -0.153 0.000 0.763 67 G HN 0.794 nan 8.290 nan 0.000 0.561 68 D N 0.014 120.374 120.400 -0.067 0.000 2.123 68 D HA -0.090 4.550 4.640 0.000 0.000 0.196 68 D C 2.733 179.020 176.300 -0.021 0.000 0.992 68 D CA 0.849 54.828 54.000 -0.034 0.000 0.833 68 D CB -0.432 40.364 40.800 -0.006 0.000 0.954 68 D HN 0.246 nan 8.370 nan 0.000 0.455 69 V N 0.392 120.304 119.914 -0.004 0.000 2.453 69 V HA -0.143 3.977 4.120 0.000 0.000 0.247 69 V C 2.562 178.713 176.094 0.096 0.000 1.048 69 V CA 0.759 63.111 62.300 0.088 0.000 1.049 69 V CB -0.226 31.659 31.823 0.103 0.000 0.672 69 V HN 0.054 nan 8.190 nan 0.000 0.457 70 V N -0.239 119.622 119.914 -0.089 0.000 2.490 70 V HA -0.237 3.883 4.120 0.000 0.000 0.250 70 V C 2.254 178.118 176.094 -0.383 0.000 1.061 70 V CA 1.727 63.875 62.300 -0.255 0.000 1.064 70 V CB -0.408 31.130 31.823 -0.475 0.000 0.670 70 V HN 0.464 nan 8.190 nan 0.000 0.461 71 L N -0.337 120.674 121.223 -0.353 0.000 2.027 71 L HA -0.186 4.154 4.340 0.000 0.000 0.206 71 L C 2.655 179.549 176.870 0.039 0.000 1.074 71 L CA 1.795 56.551 54.840 -0.140 0.000 0.745 71 L CB -0.273 41.767 42.059 -0.032 0.000 0.898 71 L HN 0.294 nan 8.230 nan 0.000 0.433 72 K N -0.540 119.914 120.400 0.090 0.000 2.097 72 K HA -0.223 4.097 4.320 0.000 0.000 0.206 72 K C 1.918 178.620 176.600 0.170 0.000 1.049 72 K CA 1.176 57.579 56.287 0.193 0.000 0.933 72 K CB -0.251 32.424 32.500 0.292 0.000 0.717 72 K HN 0.152 nan 8.250 nan 0.000 0.442 73 L N 1.141 122.362 121.223 -0.004 0.000 2.012 73 L HA -0.199 4.141 4.340 0.000 0.000 0.210 73 L C 2.397 179.155 176.870 -0.186 0.000 1.073 73 L CA 1.836 56.374 54.840 -0.503 0.000 0.748 73 L CB -0.881 40.841 42.059 -0.562 0.000 0.891 73 L HN 0.065 nan 8.230 nan 0.000 0.431 74 S N -1.180 114.515 115.700 -0.009 0.000 2.356 74 S HA -0.261 4.209 4.470 0.000 0.000 0.223 74 S C 1.938 176.579 174.600 0.068 0.000 1.032 74 S CA 1.680 59.940 58.200 0.100 0.000 1.005 74 S CB -0.268 63.109 63.200 0.296 0.000 0.867 74 S HN 0.708 nan 8.310 nan 0.000 0.449 75 Q N -0.050 119.797 119.800 0.079 0.000 2.124 75 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 75 Q C 2.409 178.439 176.000 0.050 0.000 0.977 75 Q CA 1.447 57.292 55.803 0.070 0.000 0.850 75 Q CB -0.228 28.561 28.738 0.084 0.000 0.901 75 Q HN 0.325 nan 8.270 nan 0.000 0.429 76 R N 0.827 121.354 120.500 0.045 0.000 2.075 76 R HA -0.084 4.256 4.340 0.000 0.000 0.232 76 R C 1.921 178.218 176.300 -0.004 0.000 1.126 76 R CA 1.211 57.335 56.100 0.041 0.000 0.963 76 R CB -0.711 29.639 30.300 0.083 0.000 0.858 76 R HN 0.104 nan 8.270 nan 0.000 0.435 77 V N 1.596 121.484 119.914 -0.043 0.000 2.407 77 V HA -0.216 3.904 4.120 0.000 0.000 0.248 77 V C 2.010 178.097 176.094 -0.012 0.000 1.055 77 V CA 1.961 64.233 62.300 -0.047 0.000 1.049 77 V CB -0.653 31.131 31.823 -0.066 0.000 0.662 77 V HN 0.396 nan 8.190 nan 0.000 0.455 78 N N 0.715 119.419 118.700 0.007 0.000 2.120 78 N HA -0.194 4.546 4.740 0.000 0.000 0.188 78 N C 1.899 177.416 175.510 0.012 0.000 1.024 78 N CA 1.897 54.956 53.050 0.014 0.000 0.852 78 N CB -0.141 38.361 38.487 0.025 0.000 1.003 78 N HN 0.804 nan 8.380 nan 0.000 0.424 79 E N 0.520 120.729 120.200 0.015 0.000 2.152 79 E HA -0.071 4.279 4.350 0.000 0.000 0.192 79 E C 2.128 178.734 176.600 0.009 0.000 0.983 79 E CA 0.508 56.918 56.400 0.015 0.000 0.818 79 E CB -0.436 29.278 29.700 0.023 0.000 0.758 79 E HN 0.270 nan 8.360 nan 0.000 0.467 80 L N 0.259 121.485 121.223 0.005 0.000 2.027 80 L HA -0.155 4.185 4.340 0.000 0.000 0.206 80 L C 2.313 179.181 176.870 -0.004 0.000 1.074 80 L CA 0.598 55.437 54.840 -0.001 0.000 0.745 80 L CB -0.266 41.787 42.059 -0.010 0.000 0.898 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 L N -0.179 121.041 121.223 -0.005 0.000 2.362 81 L HA -0.096 4.244 4.340 0.000 0.000 0.219 81 L C 2.550 179.419 176.870 -0.001 0.000 1.134 81 L CA 1.530 56.367 54.840 -0.004 0.000 0.807 81 L CB -1.167 40.889 42.059 -0.004 0.000 0.927 81 L HN 0.149 nan 8.230 nan 0.000 0.447 82 A N -0.952 121.869 122.820 0.002 0.000 2.066 82 A HA -0.045 4.275 4.320 0.000 0.000 0.218 82 A C 1.358 178.943 177.584 0.002 0.000 1.157 82 A CA 0.241 52.279 52.037 0.003 0.000 0.670 82 A CB -0.323 18.680 19.000 0.005 0.000 0.804 82 A HN 0.284 nan 8.150 nan 0.000 0.453 83 R N 0.603 121.104 120.500 0.002 0.000 2.438 83 R HA 0.197 4.537 4.340 0.000 0.000 0.287 83 R C -0.311 175.989 176.300 -0.000 0.000 1.077 83 R CA -0.280 55.821 56.100 0.001 0.000 1.034 83 R CB 0.457 30.758 30.300 0.002 0.000 0.993 83 R HN 0.170 nan 8.270 nan 0.000 0.459 84 D N 1.312 121.712 120.400 0.000 0.000 2.264 84 D HA -0.143 4.497 4.640 0.000 0.000 0.208 84 D C 0.970 177.270 176.300 -0.001 0.000 0.966 84 D CA 1.225 55.225 54.000 -0.001 0.000 0.864 84 D CB 0.035 40.835 40.800 -0.000 0.000 0.933 84 D HN 0.604 nan 8.370 nan 0.000 0.499 85 D N 0.213 120.612 120.400 -0.001 0.000 2.336 85 D HA -0.052 4.588 4.640 0.000 0.000 0.229 85 D C 0.025 176.323 176.300 -0.002 0.000 1.061 85 D CA 0.072 54.071 54.000 -0.001 0.000 0.875 85 D CB 0.323 41.123 40.800 -0.001 0.000 0.904 85 D HN -0.062 nan 8.370 nan 0.000 0.525 86 V N 1.394 121.306 119.914 -0.003 0.000 2.483 86 V HA 0.139 4.259 4.120 0.000 0.000 0.297 86 V C 0.054 176.145 176.094 -0.005 0.000 1.027 86 V CA -0.700 61.597 62.300 -0.006 0.000 0.855 86 V CB 2.149 33.968 31.823 -0.007 0.000 0.995 86 V HN -0.103 nan 8.190 nan 0.000 0.424 87 D N 3.008 123.405 120.400 -0.006 0.000 2.392 87 D HA 0.313 4.953 4.640 0.000 0.000 0.206 87 D C 0.764 177.062 176.300 -0.005 0.000 1.046 87 D CA 0.959 54.957 54.000 -0.004 0.000 0.865 87 D CB 1.773 42.572 40.800 -0.002 0.000 0.969 87 D HN 0.737 nan 8.370 nan 0.000 0.509 88 G N -0.300 108.494 108.800 -0.010 0.000 2.523 88 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 88 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 88 G C -1.845 173.038 174.900 -0.029 0.000 1.450 88 G CA -0.461 44.630 45.100 -0.014 0.000 0.790 88 G HN -0.076 nan 8.290 nan 0.000 0.496 89 V N -0.140 119.747 119.914 -0.045 0.000 2.709 89 V HA 0.669 4.789 4.120 0.000 0.000 0.308 89 V C -0.465 175.564 176.094 -0.108 0.000 1.062 89 V CA -0.764 61.489 62.300 -0.077 0.000 0.901 89 V CB 1.854 33.617 31.823 -0.100 0.000 1.003 89 V HN 0.696 nan 8.190 nan 0.000 0.425 90 V N 5.727 125.572 119.914 -0.115 0.000 2.417 90 V HA 0.544 4.664 4.120 0.000 0.000 0.291 90 V C -0.370 175.608 176.094 -0.193 0.000 1.024 90 V CA -0.370 61.850 62.300 -0.132 0.000 0.861 90 V CB 1.800 33.578 31.823 -0.074 0.000 0.985 90 V HN 0.691 nan 8.190 nan 0.000 0.436 91 I N 4.500 124.880 120.570 -0.316 0.000 2.382 91 I HA 0.327 4.497 4.170 0.000 0.000 0.286 91 I C 0.506 176.522 176.117 -0.168 0.000 1.002 91 I CA -0.393 60.688 61.300 -0.364 0.000 1.135 91 I CB 2.062 39.552 38.000 -0.851 0.000 1.288 91 I HN 0.674 nan 8.210 nan 0.000 0.448 92 T N 2.439 116.964 114.554 -0.047 0.000 2.832 92 T HA 0.339 4.689 4.350 0.000 0.000 0.296 92 T C -0.386 174.398 174.700 0.140 0.000 0.968 92 T CA -0.258 61.867 62.100 0.041 0.000 1.107 92 T CB 1.125 70.008 68.868 0.024 0.000 0.916 92 T HN 0.551 nan 8.240 nan 0.000 0.517 93 H N 0.819 119.933 119.070 0.072 0.000 3.008 93 H HA 0.495 5.051 4.556 0.000 0.000 0.354 93 H C 0.185 175.572 175.328 0.099 0.000 1.252 93 H CA -0.383 55.736 56.048 0.119 0.000 1.117 93 H CB 1.836 31.745 29.762 0.245 0.000 1.857 93 H HN 1.001 nan 8.280 nan 0.000 0.547 94 G N 0.139 109.002 108.800 0.104 0.000 2.527 94 G HA2 0.179 4.139 3.960 0.000 0.000 0.248 94 G HA3 0.179 4.139 3.960 0.000 0.000 0.248 94 G C 1.106 176.213 174.900 0.345 0.000 1.231 94 G CA 0.282 45.480 45.100 0.165 0.000 0.838 94 G HN 0.667 nan 8.290 nan 0.000 0.570 95 T N -1.133 113.584 114.554 0.271 0.000 2.904 95 T HA -0.104 4.246 4.350 0.000 0.000 0.267 95 T C 1.522 176.436 174.700 0.356 0.000 1.059 95 T CA 1.552 63.888 62.100 0.395 0.000 1.137 95 T CB -0.150 68.976 68.868 0.430 0.000 0.879 95 T HN 0.359 nan 8.240 nan 0.000 0.467 96 D N 2.447 122.974 120.400 0.212 0.000 2.133 96 D HA -0.092 4.548 4.640 0.000 0.000 0.195 96 D C 2.030 178.409 176.300 0.131 0.000 0.997 96 D CA 2.192 56.270 54.000 0.130 0.000 0.840 96 D CB -0.504 40.346 40.800 0.083 0.000 0.947 96 D HN 0.734 nan 8.370 nan 0.000 0.452 97 T N -2.667 112.001 114.554 0.190 0.000 3.231 97 T HA 0.215 4.565 4.350 0.000 0.000 0.292 97 T C 1.407 176.140 174.700 0.056 0.000 1.001 97 T CA -0.215 61.966 62.100 0.135 0.000 0.920 97 T CB 0.166 69.119 68.868 0.141 0.000 1.140 97 T HN -0.065 nan 8.240 nan 0.000 0.525 98 V N 2.641 122.573 119.914 0.029 0.000 2.469 98 V HA -0.200 3.920 4.120 0.000 0.000 0.251 98 V C 2.596 178.463 176.094 -0.378 0.000 1.064 98 V CA 2.680 64.749 62.300 -0.385 0.000 1.066 98 V CB -0.416 31.309 31.823 -0.163 0.000 0.667 98 V HN 0.815 nan 8.190 nan 0.000 0.461 99 E N -0.744 119.377 120.200 -0.131 0.000 2.153 99 E HA -0.286 4.064 4.350 0.000 0.000 0.194 99 E C 1.872 178.285 176.600 -0.312 0.000 0.988 99 E CA 1.730 58.026 56.400 -0.174 0.000 0.811 99 E CB -0.360 29.296 29.700 -0.073 0.000 0.746 99 E HN 0.760 nan 8.360 nan 0.000 0.466 100 E N 1.009 121.061 120.200 -0.246 0.000 2.051 100 E HA -0.064 4.286 4.350 0.000 0.000 0.189 100 E C 2.261 178.797 176.600 -0.107 0.000 0.979 100 E CA 1.230 57.535 56.400 -0.157 0.000 0.803 100 E CB 0.080 29.733 29.700 -0.078 0.000 0.761 100 E HN 0.150 nan 8.360 nan 0.000 0.451 101 S N 0.850 116.421 115.700 -0.215 0.000 2.368 101 S HA -0.159 4.311 4.470 0.000 0.000 0.225 101 S C 2.111 176.485 174.600 -0.377 0.000 1.030 101 S CA 0.964 59.040 58.200 -0.207 0.000 0.999 101 S CB -0.216 62.859 63.200 -0.209 0.000 0.844 101 S HN 0.366 nan 8.310 nan 0.000 0.459 102 A N 0.670 122.969 122.820 -0.867 0.000 1.877 102 A HA -0.131 4.189 4.320 0.000 0.000 0.216 102 A C 1.997 179.464 177.584 -0.195 0.000 1.186 102 A CA 1.575 53.002 52.037 -1.016 0.000 0.620 102 A CB -0.980 17.432 19.000 -0.979 0.000 0.822 102 A HN 0.543 nan 8.150 nan 0.000 0.443 103 Y N -0.903 119.275 120.300 -0.203 0.000 2.293 103 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 103 Y C 1.886 177.814 175.900 0.046 0.000 1.137 103 Y CA 0.979 59.060 58.100 -0.031 0.000 1.202 103 Y CB -0.637 37.836 38.460 0.023 0.000 0.990 103 Y HN 0.355 nan 8.280 nan 0.000 0.537 104 F N -0.341 119.527 119.950 -0.136 0.000 2.075 104 F HA -0.215 4.312 4.527 0.000 0.000 0.297 104 F C 1.873 177.603 175.800 -0.117 0.000 1.113 104 F CA 1.648 59.536 58.000 -0.186 0.000 1.218 104 F CB -0.560 38.376 39.000 -0.106 0.000 0.984 104 F HN 0.014 nan 8.300 nan 0.000 0.472 105 L N -0.274 121.103 121.223 0.256 0.000 2.201 105 L HA -0.186 4.154 4.340 0.000 0.000 0.212 105 L C 2.304 179.234 176.870 0.101 0.000 1.105 105 L CA 1.693 56.661 54.840 0.214 0.000 0.775 105 L CB -1.278 40.983 42.059 0.338 0.000 0.913 105 L HN 0.249 nan 8.230 nan 0.000 0.440 106 H N -0.469 118.595 119.070 -0.011 0.000 2.387 106 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 106 H C 1.892 177.191 175.328 -0.049 0.000 1.099 106 H CA 1.800 57.841 56.048 -0.011 0.000 1.315 106 H CB 0.041 29.830 29.762 0.046 0.000 1.380 106 H HN 0.277 nan 8.280 nan 0.000 0.513 107 L N -0.739 120.357 121.223 -0.212 0.000 2.477 107 L HA 0.075 4.415 4.340 0.000 0.000 0.220 107 L C 1.850 178.605 176.870 -0.192 0.000 1.106 107 L CA 1.093 55.779 54.840 -0.257 0.000 0.851 107 L CB 0.154 41.880 42.059 -0.555 0.000 0.994 107 L HN 0.446 nan 8.230 nan 0.000 0.462 108 T N -4.918 109.510 114.554 -0.210 0.000 3.003 108 T HA 0.200 4.550 4.350 0.000 0.000 0.261 108 T C 0.530 175.211 174.700 -0.033 0.000 1.003 108 T CA -0.128 61.890 62.100 -0.137 0.000 0.917 108 T CB 0.132 68.871 68.868 -0.214 0.000 1.084 108 T HN -0.108 nan 8.240 nan 0.000 0.522 109 V N 3.509 123.418 119.914 -0.009 0.000 2.389 109 V HA 0.308 4.428 4.120 0.000 0.000 0.264 109 V C 0.203 176.299 176.094 0.004 0.000 1.049 109 V CA -0.626 61.683 62.300 0.015 0.000 0.932 109 V CB 0.683 32.529 31.823 0.037 0.000 1.011 109 V HN 0.274 nan 8.190 nan 0.000 0.475 110 K N 3.647 124.048 120.400 0.002 0.000 2.502 110 K HA 0.382 4.702 4.320 0.000 0.000 0.244 110 K C -0.002 176.599 176.600 0.001 0.000 1.249 110 K CA 0.174 56.459 56.287 -0.004 0.000 1.193 110 K CB 0.544 33.039 32.500 -0.008 0.000 1.674 110 K HN 0.615 nan 8.250 nan 0.000 0.302 111 S N 0.089 115.794 115.700 0.008 0.000 2.547 111 S HA 0.259 4.729 4.470 0.000 0.000 0.270 111 S C -0.583 174.027 174.600 0.017 0.000 1.150 111 S CA -0.608 57.597 58.200 0.008 0.000 0.850 111 S CB 1.229 64.433 63.200 0.007 0.000 1.118 111 S HN 0.256 nan 8.310 nan 0.000 0.461 112 D N 1.578 121.985 120.400 0.013 0.000 2.350 112 D HA 0.185 4.825 4.640 0.000 0.000 0.213 112 D C -0.023 176.283 176.300 0.010 0.000 1.031 112 D CA 0.428 54.439 54.000 0.018 0.000 0.861 112 D CB 0.242 41.049 40.800 0.011 0.000 0.926 112 D HN 0.425 nan 8.370 nan 0.000 0.520 113 K N 1.658 122.062 120.400 0.007 0.000 2.382 113 K HA 0.153 4.473 4.320 0.000 0.000 0.275 113 K C -2.466 174.139 176.600 0.008 0.000 1.009 113 K CA -1.329 54.961 56.287 0.005 0.000 0.970 113 K CB 0.267 32.768 32.500 0.001 0.000 0.934 113 K HN -0.117 nan 8.250 nan 0.000 0.479 114 P HA -0.037 nan 4.420 nan 0.000 0.263 114 P C -1.034 176.272 177.300 0.010 0.000 1.195 114 P CA 0.018 63.130 63.100 0.019 0.000 0.762 114 P CB 0.523 32.239 31.700 0.028 0.000 0.799 115 V N 5.545 125.475 119.914 0.026 0.000 2.349 115 V HA 0.220 4.340 4.120 0.000 0.000 0.284 115 V C -0.081 176.043 176.094 0.050 0.000 1.014 115 V CA -0.509 61.798 62.300 0.012 0.000 0.826 115 V CB 1.865 33.720 31.823 0.054 0.000 1.009 115 V HN 0.196 nan 8.190 nan 0.000 0.431 116 V N 5.653 125.559 119.914 -0.014 0.000 2.378 116 V HA 0.492 4.612 4.120 0.000 0.000 0.288 116 V C -0.372 175.703 176.094 -0.031 0.000 1.016 116 V CA -0.550 61.770 62.300 0.033 0.000 0.840 116 V CB 1.390 33.224 31.823 0.019 0.000 0.994 116 V HN 0.604 nan 8.190 nan 0.000 0.431 117 F N 3.779 123.701 119.950 -0.046 0.000 2.399 117 F HA 0.610 5.137 4.527 0.000 0.000 0.342 117 F C 0.304 176.055 175.800 -0.082 0.000 1.106 117 F CA -0.070 57.890 58.000 -0.066 0.000 1.196 117 F CB 1.655 40.589 39.000 -0.110 0.000 1.163 117 F HN 0.297 nan 8.300 nan 0.000 0.547 118 V N 2.600 122.563 119.914 0.082 0.000 2.925 118 V HA 0.937 5.057 4.120 0.000 0.000 0.311 118 V C -1.086 175.031 176.094 0.037 0.000 1.104 118 V CA -0.368 61.942 62.300 0.017 0.000 0.954 118 V CB 1.668 33.487 31.823 -0.006 0.000 1.022 118 V HN 1.008 nan 8.190 nan 0.000 0.427 119 A N 4.264 127.079 122.820 -0.008 0.000 2.533 119 A HA 1.089 5.409 4.320 0.000 0.000 0.293 119 A C -0.843 176.762 177.584 0.034 0.000 1.228 119 A CA -0.277 51.781 52.037 0.036 0.000 0.689 119 A CB 1.769 20.796 19.000 0.044 0.000 1.303 119 A HN 2.284 nan 8.150 nan 0.000 0.444 120 A N -0.610 122.254 122.820 0.073 0.000 2.459 120 A HA 0.586 4.906 4.320 0.000 0.000 0.296 120 A C -0.018 177.627 177.584 0.101 0.000 1.039 120 A CA -0.423 51.658 52.037 0.074 0.000 0.698 120 A CB 0.939 19.969 19.000 0.049 0.000 1.261 120 A HN 0.678 nan 8.150 nan 0.000 0.405 121 M N 0.677 120.342 119.600 0.110 0.000 2.506 121 M HA 0.109 4.589 4.480 0.000 0.000 0.260 121 M C 0.679 177.019 176.300 0.066 0.000 1.104 121 M CA 1.180 56.543 55.300 0.105 0.000 1.112 121 M CB -0.712 31.955 32.600 0.111 0.000 1.401 121 M HN 0.685 nan 8.290 nan 0.000 0.473 122 R N 0.673 121.205 120.500 0.053 0.000 2.637 122 R HA 0.396 4.736 4.340 0.000 0.000 0.291 122 R C -2.331 173.988 176.300 0.032 0.000 0.963 122 R CA -1.736 54.386 56.100 0.037 0.000 0.901 122 R CB 1.307 31.625 30.300 0.030 0.000 1.160 122 R HN -0.041 nan 8.270 nan 0.000 0.457 123 P HA -0.047 nan 4.420 nan 0.000 0.269 123 P C 0.010 177.321 177.300 0.018 0.000 1.215 123 P CA 0.162 63.274 63.100 0.021 0.000 0.780 123 P CB 0.860 32.570 31.700 0.016 0.000 0.898 124 A N 2.709 125.539 122.820 0.016 0.000 2.131 124 A HA -0.157 4.163 4.320 0.000 0.000 0.220 124 A C 1.816 179.406 177.584 0.010 0.000 1.158 124 A CA 2.256 54.301 52.037 0.013 0.000 0.665 124 A CB -1.598 17.408 19.000 0.011 0.000 0.795 124 A HN 0.697 nan 8.150 nan 0.000 0.460 125 T N -3.294 111.266 114.554 0.009 0.000 3.044 125 T HA 0.553 4.903 4.350 0.000 0.000 0.250 125 T C 0.833 175.538 174.700 0.008 0.000 1.081 125 T CA 0.429 62.534 62.100 0.007 0.000 1.040 125 T CB -0.324 68.548 68.868 0.006 0.000 0.962 125 T HN 0.596 nan 8.240 nan 0.000 0.506 126 A N 1.537 124.363 122.820 0.010 0.000 2.386 126 A HA 0.576 4.896 4.320 0.000 0.000 0.248 126 A C 0.356 177.946 177.584 0.009 0.000 1.082 126 A CA -0.640 51.403 52.037 0.010 0.000 0.789 126 A CB -0.217 18.791 19.000 0.013 0.000 1.025 126 A HN 0.573 nan 8.150 nan 0.000 0.490 127 I N 1.155 121.730 120.570 0.008 0.000 2.618 127 I HA 0.051 4.221 4.170 0.000 0.000 0.284 127 I C 0.731 176.853 176.117 0.009 0.000 1.146 127 I CA 0.641 61.945 61.300 0.007 0.000 1.425 127 I CB 0.444 38.447 38.000 0.006 0.000 1.383 127 I HN 0.806 nan 8.210 nan 0.000 0.562 128 S N 3.539 119.244 115.700 0.008 0.000 3.698 128 S HA -0.174 4.296 4.470 0.000 0.000 0.338 128 S C 0.373 174.980 174.600 0.012 0.000 1.089 128 S CA 0.363 58.569 58.200 0.009 0.000 0.991 128 S CB -1.227 61.978 63.200 0.009 0.000 0.909 128 S HN 0.911 nan 8.310 nan 0.000 0.485 129 A N 1.453 124.280 122.820 0.012 0.000 2.540 129 A HA 0.340 4.660 4.320 0.000 0.000 0.239 129 A C 1.272 178.865 177.584 0.016 0.000 1.061 129 A CA 0.428 52.474 52.037 0.015 0.000 0.758 129 A CB 0.242 19.251 19.000 0.014 0.000 0.991 129 A HN 0.570 nan 8.150 nan 0.000 0.502 130 D N 2.477 122.889 120.400 0.021 0.000 2.333 130 D HA -0.011 4.630 4.640 0.000 0.000 0.208 130 D C 1.486 177.796 176.300 0.017 0.000 0.984 130 D CA 0.932 54.945 54.000 0.020 0.000 0.873 130 D CB -0.723 40.095 40.800 0.031 0.000 0.935 130 D HN 0.562 nan 8.370 nan 0.000 0.521 131 G N 2.227 111.039 108.800 0.019 0.000 2.514 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 131 G C -0.552 174.352 174.900 0.008 0.000 1.198 131 G CA 0.947 46.056 45.100 0.016 0.000 0.780 131 G HN 0.325 nan 8.290 nan 0.000 0.565 132 P HA -0.174 nan 4.420 nan 0.000 0.214 132 P C 2.038 179.337 177.300 -0.001 0.000 1.169 132 P CA 1.639 64.740 63.100 0.002 0.000 0.908 132 P CB -0.131 31.571 31.700 0.003 0.000 0.791 133 M N -0.884 118.715 119.600 -0.002 0.000 2.159 133 M HA -0.110 4.370 4.480 0.000 0.000 0.263 133 M C 1.455 177.749 176.300 -0.010 0.000 1.063 133 M CA 1.742 57.038 55.300 -0.006 0.000 1.110 133 M CB -1.116 31.480 32.600 -0.005 0.000 1.374 133 M HN -0.193 nan 8.290 nan 0.000 0.411 134 N N 0.204 118.899 118.700 -0.008 0.000 2.120 134 N HA -0.148 4.592 4.740 0.000 0.000 0.188 134 N C 1.655 177.155 175.510 -0.016 0.000 1.024 134 N CA 1.465 54.506 53.050 -0.015 0.000 0.852 134 N CB -0.733 37.747 38.487 -0.010 0.000 1.003 134 N HN 0.352 nan 8.380 nan 0.000 0.424 135 L N 1.104 122.321 121.223 -0.010 0.000 2.017 135 L HA -0.027 4.314 4.340 0.000 0.000 0.208 135 L C 2.024 178.886 176.870 -0.014 0.000 1.073 135 L CA 1.268 56.101 54.840 -0.011 0.000 0.745 135 L CB -0.763 41.292 42.059 -0.007 0.000 0.894 135 L HN 0.116 nan 8.230 nan 0.000 0.432 136 L N -0.227 120.988 121.223 -0.013 0.000 2.042 136 L HA -0.250 4.090 4.340 0.000 0.000 0.210 136 L C 2.523 179.383 176.870 -0.018 0.000 1.076 136 L CA 2.045 56.876 54.840 -0.014 0.000 0.749 136 L CB -0.898 41.154 42.059 -0.012 0.000 0.893 136 L HN 0.489 nan 8.230 nan 0.000 0.432 137 E N -0.757 119.430 120.200 -0.022 0.000 2.106 137 E HA -0.165 4.185 4.350 0.000 0.000 0.192 137 E C 2.182 178.767 176.600 -0.026 0.000 0.984 137 E CA 1.069 57.452 56.400 -0.029 0.000 0.806 137 E CB -0.062 29.616 29.700 -0.036 0.000 0.750 137 E HN 0.540 nan 8.360 nan 0.000 0.458 138 A N 0.921 123.728 122.820 -0.022 0.000 1.902 138 A HA -0.160 4.161 4.320 0.000 0.000 0.217 138 A C 2.483 180.059 177.584 -0.014 0.000 1.181 138 A CA 1.258 53.285 52.037 -0.017 0.000 0.623 138 A CB -0.645 18.343 19.000 -0.019 0.000 0.818 138 A HN 0.121 nan 8.150 nan 0.000 0.443 139 V N -0.059 119.845 119.914 -0.016 0.000 2.358 139 V HA -0.226 3.894 4.120 0.000 0.000 0.246 139 V C 2.624 178.712 176.094 -0.010 0.000 1.047 139 V CA 2.164 64.455 62.300 -0.014 0.000 1.035 139 V CB -0.822 30.992 31.823 -0.015 0.000 0.658 139 V HN 0.663 nan 8.190 nan 0.000 0.452 140 R N -0.013 120.478 120.500 -0.014 0.000 2.081 140 R HA -0.143 4.197 4.340 0.000 0.000 0.235 140 R C 2.233 178.529 176.300 -0.006 0.000 1.131 140 R CA 1.765 57.855 56.100 -0.016 0.000 0.960 140 R CB -0.320 29.963 30.300 -0.028 0.000 0.856 140 R HN 0.388 nan 8.270 nan 0.000 0.436 141 V N 1.045 120.957 119.914 -0.004 0.000 2.295 141 V HA -0.228 3.892 4.120 0.000 0.000 0.246 141 V C 2.495 178.621 176.094 0.053 0.000 1.049 141 V CA 1.973 64.290 62.300 0.028 0.000 1.024 141 V CB -0.745 31.096 31.823 0.030 0.000 0.648 141 V HN 0.560 nan 8.190 nan 0.000 0.447 142 A N 0.299 123.135 122.820 0.027 0.000 1.972 142 A HA -0.062 4.258 4.320 0.000 0.000 0.219 142 A C 2.241 179.836 177.584 0.018 0.000 1.169 142 A CA 1.810 53.859 52.037 0.021 0.000 0.635 142 A CB -0.888 18.111 19.000 -0.002 0.000 0.810 142 A HN 0.571 nan 8.150 nan 0.000 0.446 143 G N -1.289 107.518 108.800 0.013 0.000 2.985 143 G HA2 0.087 4.047 3.960 0.000 0.000 0.209 143 G HA3 0.087 4.047 3.960 0.000 0.000 0.209 143 G C 0.213 175.123 174.900 0.017 0.000 1.165 143 G CA 0.295 45.400 45.100 0.009 0.000 0.776 143 G HN 0.432 nan 8.290 nan 0.000 0.541 144 D N 0.968 121.387 120.400 0.033 0.000 2.277 144 D HA 0.082 4.723 4.640 0.000 0.000 0.249 144 D C 1.579 177.909 176.300 0.050 0.000 1.134 144 D CA -0.454 53.572 54.000 0.044 0.000 0.863 144 D CB 1.304 42.146 40.800 0.070 0.000 1.143 144 D HN 0.079 nan 8.370 nan 0.000 0.458 145 K N 3.726 124.146 120.400 0.033 0.000 2.152 145 K HA -0.191 4.129 4.320 0.000 0.000 0.206 145 K C 0.996 177.610 176.600 0.023 0.000 1.048 145 K CA 1.240 57.540 56.287 0.022 0.000 0.933 145 K CB -0.180 32.328 32.500 0.013 0.000 0.721 145 K HN 0.421 nan 8.250 nan 0.000 0.447 146 Q N 0.870 120.700 119.800 0.051 0.000 2.436 146 Q HA 0.065 4.405 4.340 0.000 0.000 0.209 146 Q C 1.492 177.478 176.000 -0.023 0.000 0.965 146 Q CA 0.809 56.637 55.803 0.043 0.000 0.910 146 Q CB -0.094 28.723 28.738 0.132 0.000 0.980 146 Q HN 0.370 nan 8.270 nan 0.000 0.491 147 S N 0.369 116.103 115.700 0.055 0.000 2.603 147 S HA 0.069 4.539 4.470 0.000 0.000 0.220 147 S C 0.608 175.179 174.600 -0.049 0.000 0.967 147 S CA 0.001 58.213 58.200 0.020 0.000 0.920 147 S CB 0.166 63.466 63.200 0.167 0.000 0.773 147 S HN 0.279 nan 8.310 nan 0.000 0.529 148 R N 0.675 121.150 120.500 -0.041 0.000 2.594 148 R HA 0.384 4.724 4.340 0.000 0.000 0.272 148 R C 1.233 177.507 176.300 -0.043 0.000 1.074 148 R CA 0.523 56.605 56.100 -0.029 0.000 1.105 148 R CB 0.054 30.345 30.300 -0.014 0.000 1.008 148 R HN 0.239 nan 8.270 nan 0.000 0.472 149 G N 1.690 110.485 108.800 -0.009 0.000 2.198 149 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 149 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 149 G C 0.515 175.439 174.900 0.039 0.000 1.025 149 G CA 0.400 45.520 45.100 0.034 0.000 0.769 149 G HN 0.668 nan 8.290 nan 0.000 0.507 150 R N -0.274 120.195 120.500 -0.052 0.000 2.472 150 R HA 0.468 4.808 4.340 0.000 0.000 0.279 150 R C 1.433 177.568 176.300 -0.275 0.000 0.953 150 R CA 0.441 56.474 56.100 -0.112 0.000 1.088 150 R CB 0.570 30.783 30.300 -0.145 0.000 1.197 150 R HN 1.477 nan 8.270 nan 0.000 0.536 151 G N 0.693 109.238 108.800 -0.425 0.000 2.757 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.638 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.638 151 G C -0.415 174.473 174.900 -0.020 0.000 1.344 151 G CA -0.837 43.956 45.100 -0.512 0.000 0.855 151 G HN -0.005 nan 8.290 nan 0.000 0.537 152 V N 1.154 121.225 119.914 0.263 0.000 2.715 152 V HA 0.514 4.634 4.120 0.000 0.000 0.299 152 V C 1.096 177.266 176.094 0.128 0.000 1.054 152 V CA 0.691 63.124 62.300 0.221 0.000 1.077 152 V CB 1.108 33.110 31.823 0.298 0.000 0.972 152 V HN 0.690 nan 8.190 nan 0.000 0.484 153 M N 4.154 123.840 119.600 0.142 0.000 2.662 153 M HA 0.621 5.101 4.480 0.000 0.000 0.310 153 M C -1.198 175.176 176.300 0.123 0.000 1.204 153 M CA -0.787 54.576 55.300 0.105 0.000 0.891 153 M CB 2.435 35.102 32.600 0.112 0.000 1.732 153 M HN 0.292 nan 8.290 nan 0.000 0.467 154 V N 2.433 122.380 119.914 0.054 0.000 2.407 154 V HA 0.455 4.575 4.120 0.000 0.000 0.291 154 V C -0.723 175.349 176.094 -0.037 0.000 1.018 154 V CA -0.748 61.547 62.300 -0.008 0.000 0.842 154 V CB 1.728 33.474 31.823 -0.129 0.000 0.996 154 V HN 0.615 nan 8.190 nan 0.000 0.426 155 V N 6.667 126.556 119.914 -0.041 0.000 2.435 155 V HA 0.685 4.806 4.120 0.000 0.000 0.290 155 V C -0.253 175.783 176.094 -0.097 0.000 1.030 155 V CA -0.490 61.776 62.300 -0.056 0.000 0.881 155 V CB 1.659 33.465 31.823 -0.027 0.000 0.983 155 V HN 0.790 nan 8.190 nan 0.000 0.445 156 I N 3.856 124.366 120.570 -0.100 0.000 2.714 156 I HA 0.318 4.488 4.170 0.000 0.000 0.290 156 I C -0.296 175.788 176.117 -0.054 0.000 1.663 156 I CA -0.360 60.892 61.300 -0.079 0.000 1.011 156 I CB 1.664 39.586 38.000 -0.129 0.000 1.462 156 I HN 0.711 nan 8.210 nan 0.000 0.476 157 N N 4.977 123.660 118.700 -0.027 0.000 2.725 157 N HA -0.195 4.545 4.740 0.000 0.000 0.251 157 N C -0.041 175.421 175.510 -0.079 0.000 1.031 157 N CA 1.646 54.681 53.050 -0.026 0.000 0.720 157 N CB -0.773 37.724 38.487 0.017 0.000 0.930 157 N HN 0.859 nan 8.380 nan 0.000 0.543 158 D N -3.046 117.304 120.400 -0.083 0.000 3.059 158 D HA -0.236 4.404 4.640 0.000 0.000 0.213 158 D C -0.370 175.821 176.300 -0.181 0.000 1.144 158 D CA 1.275 55.213 54.000 -0.104 0.000 0.975 158 D CB -0.535 40.215 40.800 -0.084 0.000 1.125 158 D HN 0.561 nan 8.370 nan 0.000 0.412 159 R N 0.125 120.474 120.500 -0.252 0.000 2.732 159 R HA 0.722 5.062 4.340 0.000 0.000 0.278 159 R C 0.404 176.569 176.300 -0.226 0.000 0.976 159 R CA -0.740 55.096 56.100 -0.439 0.000 0.963 159 R CB 1.193 30.907 30.300 -0.976 0.000 1.150 159 R HN 0.067 nan 8.270 nan 0.000 0.478 160 I N 1.010 121.501 120.570 -0.132 0.000 2.420 160 I HA 0.357 4.527 4.170 0.000 0.000 0.282 160 I C 0.466 176.702 176.117 0.197 0.000 1.019 160 I CA -0.605 60.718 61.300 0.038 0.000 1.130 160 I CB 2.000 40.038 38.000 0.063 0.000 1.262 160 I HN 0.565 nan 8.210 nan 0.000 0.454 161 G N 3.178 112.102 108.800 0.207 0.000 2.400 161 G HA2 0.410 4.370 3.960 0.000 0.000 0.333 161 G HA3 0.410 4.370 3.960 0.000 0.000 0.333 161 G C -0.546 174.434 174.900 0.133 0.000 1.143 161 G CA -0.395 44.867 45.100 0.271 0.000 0.914 161 G HN 0.474 nan 8.290 nan 0.000 0.480 162 S N 0.542 116.301 115.700 0.099 0.000 2.549 162 S HA 0.383 4.853 4.470 0.000 0.000 0.279 162 S C 1.745 176.248 174.600 -0.162 0.000 1.321 162 S CA 0.212 58.377 58.200 -0.058 0.000 1.054 162 S CB 0.950 64.070 63.200 -0.134 0.000 0.899 162 S HN 1.105 nan 8.310 nan 0.000 0.497 163 A N 4.726 127.388 122.820 -0.264 0.000 2.024 163 A HA -0.103 4.217 4.320 0.000 0.000 0.220 163 A C 2.066 179.476 177.584 -0.290 0.000 1.164 163 A CA 1.857 53.756 52.037 -0.230 0.000 0.643 163 A CB -0.568 18.311 19.000 -0.201 0.000 0.806 163 A HN 0.876 nan 8.150 nan 0.000 0.451 164 R N -1.821 118.283 120.500 -0.660 0.000 2.148 164 R HA -0.050 4.290 4.340 0.000 0.000 0.223 164 R C 1.162 176.957 176.300 -0.841 0.000 1.088 164 R CA 1.651 57.242 56.100 -0.848 0.000 0.985 164 R CB -0.458 29.368 30.300 -0.790 0.000 0.880 164 R HN 0.549 nan 8.270 nan 0.000 0.451 165 Y N -1.205 118.867 120.300 -0.379 0.000 2.607 165 Y HA 0.328 4.878 4.550 0.000 0.000 0.276 165 Y C 0.595 176.374 175.900 -0.201 0.000 1.117 165 Y CA -1.391 56.519 58.100 -0.316 0.000 1.273 165 Y CB -0.367 37.983 38.460 -0.183 0.000 1.282 165 Y HN -0.084 nan 8.280 nan 0.000 0.514 166 I N 0.777 121.395 120.570 0.079 0.000 2.752 166 I HA 0.201 4.371 4.170 0.000 0.000 0.287 166 I C 0.450 176.720 176.117 0.256 0.000 1.188 166 I CA 0.909 62.313 61.300 0.174 0.000 1.427 166 I CB 0.567 38.697 38.000 0.216 0.000 1.365 166 I HN 0.141 nan 8.210 nan 0.000 0.585 167 T N 6.175 120.881 114.554 0.254 0.000 2.885 167 T HA 0.273 4.623 4.350 0.000 0.000 0.322 167 T C -1.050 173.612 174.700 -0.063 0.000 1.387 167 T CA -0.966 61.242 62.100 0.181 0.000 1.041 167 T CB 0.792 69.734 68.868 0.125 0.000 1.287 167 T HN 0.640 nan 8.240 nan 0.000 0.491 168 K N 2.462 122.680 120.400 -0.303 0.000 2.292 168 K HA 0.287 4.607 4.320 0.000 0.000 0.290 168 K C 1.366 177.770 176.600 -0.328 0.000 1.083 168 K CA 0.209 56.057 56.287 -0.731 0.000 0.918 168 K CB 0.290 32.393 32.500 -0.660 0.000 1.089 168 K HN 0.744 nan 8.250 nan 0.000 0.473 169 T N 0.515 114.907 114.554 -0.270 0.000 3.057 169 T HA 0.038 4.388 4.350 0.000 0.000 0.254 169 T C 0.568 175.199 174.700 -0.114 0.000 1.094 169 T CA -0.049 61.969 62.100 -0.136 0.000 1.088 169 T CB 0.077 68.894 68.868 -0.084 0.000 0.934 169 T HN 0.402 nan 8.240 nan 0.000 0.497 170 N N 0.008 118.622 118.700 -0.143 0.000 2.258 170 N HA 0.567 5.307 4.740 0.000 0.000 0.299 170 N C 0.981 176.431 175.510 -0.100 0.000 1.047 170 N CA 0.118 53.112 53.050 -0.094 0.000 0.814 170 N CB 2.175 40.623 38.487 -0.065 0.000 1.413 170 N HN 0.114 nan 8.380 nan 0.000 0.478 171 A N 2.052 124.832 122.820 -0.067 0.000 1.933 171 A HA -0.052 4.268 4.320 0.000 0.000 0.218 171 A C 1.193 178.754 177.584 -0.038 0.000 1.175 171 A CA 1.712 53.716 52.037 -0.054 0.000 0.628 171 A CB -0.031 18.945 19.000 -0.040 0.000 0.814 171 A HN 0.622 nan 8.150 nan 0.000 0.444 172 S N -1.367 114.316 115.700 -0.029 0.000 2.847 172 S HA 0.139 4.609 4.470 0.000 0.000 0.254 172 S C 0.402 175.003 174.600 0.002 0.000 1.039 172 S CA 0.182 58.376 58.200 -0.009 0.000 1.113 172 S CB 0.313 63.509 63.200 -0.006 0.000 1.092 172 S HN 0.745 nan 8.310 nan 0.000 0.620 173 T N 0.070 114.621 114.554 -0.004 0.000 2.918 173 T HA 0.568 4.918 4.350 0.000 0.000 0.283 173 T C 1.276 175.998 174.700 0.038 0.000 1.001 173 T CA -0.774 61.334 62.100 0.013 0.000 1.041 173 T CB 0.750 69.622 68.868 0.007 0.000 1.028 173 T HN 0.014 nan 8.240 nan 0.000 0.511 174 L N 0.700 121.952 121.223 0.049 0.000 2.141 174 L HA -0.010 4.330 4.340 0.000 0.000 0.209 174 L C 1.987 178.918 176.870 0.103 0.000 1.094 174 L CA 1.357 56.242 54.840 0.074 0.000 0.763 174 L CB -0.470 41.620 42.059 0.053 0.000 0.908 174 L HN 0.823 nan 8.230 nan 0.000 0.437 175 D N -1.818 118.630 120.400 0.080 0.000 2.370 175 D HA -0.085 4.555 4.640 0.000 0.000 0.230 175 D C 1.611 177.973 176.300 0.103 0.000 1.143 175 D CA 0.285 54.345 54.000 0.101 0.000 0.834 175 D CB 0.115 40.960 40.800 0.074 0.000 0.944 175 D HN 0.025 nan 8.370 nan 0.000 0.504 176 T N -0.296 114.295 114.554 0.061 0.000 2.759 176 T HA -0.133 4.217 4.350 0.000 0.000 0.269 176 T C 0.321 174.933 174.700 -0.146 0.000 1.042 176 T CA 0.654 62.705 62.100 -0.081 0.000 1.140 176 T CB -0.449 68.292 68.868 -0.211 0.000 0.864 176 T HN 0.086 nan 8.240 nan 0.000 0.455 177 F N 2.651 122.657 119.950 0.093 0.000 2.471 177 F HA 0.492 5.019 4.527 -0.000 0.000 0.365 177 F C 0.944 176.868 175.800 0.206 0.000 1.095 177 F CA -0.280 57.795 58.000 0.126 0.000 1.174 177 F CB 0.497 39.574 39.000 0.127 0.000 1.105 177 F HN -0.018 nan 8.300 nan 0.000 0.535 178 R N 1.798 122.432 120.500 0.223 0.000 2.710 178 R HA 0.801 5.141 4.340 0.000 0.000 0.270 178 R C -1.410 174.860 176.300 -0.051 0.000 1.021 178 R CA -1.325 54.818 56.100 0.073 0.000 0.889 178 R CB 1.961 32.274 30.300 0.021 0.000 1.243 178 R HN 0.507 nan 8.270 nan 0.000 0.464 179 A N 1.619 124.296 122.820 -0.238 0.000 2.893 179 A HA 0.264 4.584 4.320 0.000 0.000 0.333 179 A C 0.038 177.480 177.584 -0.238 0.000 1.152 179 A CA -0.718 51.206 52.037 -0.187 0.000 0.782 179 A CB 0.088 18.987 19.000 -0.168 0.000 1.108 179 A HN 0.754 nan 8.150 nan 0.000 0.469 180 N N 0.956 119.558 118.700 -0.164 0.000 2.091 180 N HA -0.184 4.556 4.740 0.000 0.000 0.193 180 N C 1.033 176.451 175.510 -0.153 0.000 1.021 180 N CA 1.792 54.757 53.050 -0.141 0.000 0.862 180 N CB 0.242 38.673 38.487 -0.094 0.000 1.018 180 N HN 0.708 nan 8.380 nan 0.000 0.429 181 E N 0.347 120.444 120.200 -0.172 0.000 2.340 181 E HA -0.009 4.341 4.350 0.000 0.000 0.194 181 E C 0.995 177.448 176.600 -0.246 0.000 0.996 181 E CA 0.469 56.761 56.400 -0.181 0.000 0.869 181 E CB 0.175 29.775 29.700 -0.167 0.000 0.835 181 E HN 0.455 nan 8.360 nan 0.000 0.493 182 E N -0.021 119.976 120.200 -0.338 0.000 2.460 182 E HA 0.242 4.593 4.350 0.000 0.000 0.200 182 E C 0.864 177.311 176.600 -0.255 0.000 1.011 182 E CA 0.474 56.616 56.400 -0.430 0.000 0.912 182 E CB 0.627 29.756 29.700 -0.951 0.000 0.953 182 E HN 0.204 nan 8.360 nan 0.000 0.494 183 G N 0.286 108.925 108.800 -0.268 0.000 2.697 183 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 183 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 183 G C -0.873 173.854 174.900 -0.287 0.000 1.346 183 G CA -0.420 44.504 45.100 -0.292 0.000 0.887 183 G HN 0.113 nan 8.290 nan 0.000 0.569 184 Y N -0.566 119.770 120.300 0.061 0.000 2.419 184 Y HA 0.593 5.143 4.550 -0.000 0.000 0.328 184 Y C 1.763 177.733 175.900 0.116 0.000 1.162 184 Y CA -0.759 57.394 58.100 0.088 0.000 1.174 184 Y CB 1.250 39.752 38.460 0.070 0.000 1.228 184 Y HN 0.406 nan 8.280 nan 0.000 0.473 185 L N 1.196 122.611 121.223 0.320 0.000 2.156 185 L HA 0.118 4.458 4.340 0.000 0.000 0.208 185 L C 1.043 178.118 176.870 0.341 0.000 1.095 185 L CA 1.182 56.198 54.840 0.294 0.000 0.770 185 L CB -0.338 41.891 42.059 0.284 0.000 0.914 185 L HN 0.859 nan 8.230 nan 0.000 0.439 186 G N -1.181 107.775 108.800 0.260 0.000 2.488 186 G HA2 0.486 4.446 3.960 0.000 0.000 0.301 186 G HA3 0.486 4.446 3.960 0.000 0.000 0.301 186 G C -1.743 173.159 174.900 0.003 0.000 1.339 186 G CA 0.118 45.282 45.100 0.108 0.000 0.803 186 G HN -0.121 nan 8.290 nan 0.000 0.482 187 V N -2.675 117.212 119.914 -0.045 0.000 3.159 187 V HA 0.888 5.008 4.120 0.000 0.000 0.308 187 V C -1.247 174.832 176.094 -0.026 0.000 1.190 187 V CA -1.291 60.965 62.300 -0.074 0.000 1.037 187 V CB 1.844 33.626 31.823 -0.068 0.000 1.060 187 V HN 0.794 nan 8.190 nan 0.000 0.437 188 I N 3.692 124.240 120.570 -0.036 0.000 2.411 188 I HA 0.637 4.807 4.170 0.000 0.000 0.284 188 I C -0.709 175.430 176.117 0.036 0.000 1.012 188 I CA -0.207 61.093 61.300 -0.000 0.000 1.119 188 I CB 1.511 39.481 38.000 -0.051 0.000 1.261 188 I HN 0.423 nan 8.210 nan 0.000 0.448 189 I N 4.583 125.233 120.570 0.134 0.000 2.582 189 I HA 0.432 4.602 4.170 0.000 0.000 0.292 189 I C 1.006 177.204 176.117 0.135 0.000 1.066 189 I CA -0.668 60.690 61.300 0.096 0.000 1.053 189 I CB 1.498 39.516 38.000 0.031 0.000 1.241 189 I HN 0.776 nan 8.210 nan 0.000 0.421 190 G N 5.856 114.694 108.800 0.064 0.000 2.305 190 G HA2 -0.321 3.639 3.960 0.000 0.000 0.287 190 G HA3 -0.321 3.639 3.960 0.000 0.000 0.287 190 G C 0.586 175.509 174.900 0.039 0.000 1.036 190 G CA 0.586 45.719 45.100 0.054 0.000 0.887 190 G HN 0.811 nan 8.290 nan 0.000 0.505 191 N N -2.077 116.634 118.700 0.020 0.000 2.741 191 N HA -0.198 4.542 4.740 0.000 0.000 0.251 191 N C 0.452 175.942 175.510 -0.033 0.000 1.112 191 N CA 2.020 55.065 53.050 -0.007 0.000 0.750 191 N CB -0.659 37.822 38.487 -0.009 0.000 1.119 191 N HN 1.096 nan 8.380 nan 0.000 0.561 192 R N 0.520 121.000 120.500 -0.033 0.000 2.670 192 R HA 0.616 4.956 4.340 0.000 0.000 0.289 192 R C -0.478 175.682 176.300 -0.234 0.000 0.965 192 R CA -0.586 55.416 56.100 -0.165 0.000 0.899 192 R CB 1.129 31.285 30.300 -0.240 0.000 1.173 192 R HN 0.060 nan 8.270 nan 0.000 0.456 193 I N 4.112 124.479 120.570 -0.337 0.000 2.353 193 I HA 0.228 4.398 4.170 0.000 0.000 0.293 193 I C -0.933 174.875 176.117 -0.516 0.000 0.992 193 I CA -0.625 60.462 61.300 -0.355 0.000 1.268 193 I CB 1.043 38.822 38.000 -0.369 0.000 1.387 193 I HN 0.583 nan 8.210 nan 0.000 0.478 194 Y N 5.752 125.904 120.300 -0.246 0.000 2.388 194 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 194 Y C -0.590 175.212 175.900 -0.165 0.000 0.963 194 Y CA -0.659 57.357 58.100 -0.139 0.000 1.240 194 Y CB 0.668 39.086 38.460 -0.069 0.000 1.118 194 Y HN 0.345 nan 8.280 nan 0.000 0.484 195 Y N 2.866 123.237 120.300 0.118 0.000 2.336 195 Y HA 0.142 4.691 4.550 -0.000 0.000 0.335 195 Y C 1.116 177.082 175.900 0.110 0.000 1.046 195 Y CA -0.210 57.949 58.100 0.098 0.000 1.198 195 Y CB 1.153 39.648 38.460 0.059 0.000 1.182 195 Y HN 0.664 nan 8.280 nan 0.000 0.502 196 Q N 1.477 121.455 119.800 0.297 0.000 2.387 196 Q HA 0.178 4.518 4.340 0.000 0.000 0.208 196 Q C -0.186 175.914 176.000 0.167 0.000 0.935 196 Q CA 0.420 56.343 55.803 0.199 0.000 0.891 196 Q CB 0.620 29.460 28.738 0.170 0.000 1.007 196 Q HN 0.561 nan 8.270 nan 0.000 0.548 197 N N 0.326 119.137 118.700 0.184 0.000 2.405 197 N HA 0.424 5.164 4.740 0.000 0.000 0.285 197 N C -1.202 174.382 175.510 0.123 0.000 1.262 197 N CA -0.496 52.636 53.050 0.138 0.000 0.773 197 N CB 1.921 40.489 38.487 0.135 0.000 1.490 197 N HN -0.051 nan 8.380 nan 0.000 0.486 198 R N 0.682 121.240 120.500 0.097 0.000 2.513 198 R HA 0.437 4.777 4.340 0.000 0.000 0.301 198 R C -0.164 176.209 176.300 0.122 0.000 0.968 198 R CA -0.729 55.418 56.100 0.078 0.000 0.872 198 R CB 2.244 32.572 30.300 0.047 0.000 1.177 198 R HN 0.563 nan 8.270 nan 0.000 0.444 199 I N 2.133 122.791 120.570 0.146 0.000 2.710 199 I HA -0.098 4.072 4.170 0.000 0.000 0.286 199 I C 0.096 176.315 176.117 0.170 0.000 1.181 199 I CA 0.610 62.023 61.300 0.188 0.000 1.430 199 I CB 0.517 38.584 38.000 0.112 0.000 1.367 199 I HN 0.581 nan 8.210 nan 0.000 0.577 200 D N 8.065 128.567 120.400 0.170 0.000 3.110 200 D HA 0.251 4.891 4.640 0.000 0.000 0.254 200 D C -0.871 175.482 176.300 0.089 0.000 1.283 200 D CA 0.004 54.068 54.000 0.107 0.000 0.944 200 D CB 0.051 40.907 40.800 0.092 0.000 1.066 200 D HN 0.313 nan 8.370 nan 0.000 0.496 201 K N 0.245 120.690 120.400 0.074 0.000 2.533 201 K HA 0.400 4.720 4.320 0.000 0.000 0.272 201 K C -0.332 176.205 176.600 -0.105 0.000 0.985 201 K CA -0.817 55.478 56.287 0.014 0.000 0.876 201 K CB 1.609 34.159 32.500 0.084 0.000 1.452 201 K HN 0.071 nan 8.250 nan 0.000 0.439 202 L N 2.176 123.210 121.223 -0.315 0.000 2.371 202 L HA 0.336 4.676 4.340 0.000 0.000 0.272 202 L C 0.118 176.800 176.870 -0.313 0.000 1.124 202 L CA -0.022 54.508 54.840 -0.516 0.000 0.816 202 L CB 0.192 41.703 42.059 -0.913 0.000 1.129 202 L HN 0.775 nan 8.230 nan 0.000 0.448 203 H N -1.228 117.718 119.070 -0.206 0.000 2.917 203 H HA 0.354 4.910 4.556 -0.000 0.000 0.299 203 H C 0.275 175.478 175.328 -0.208 0.000 1.418 203 H CA -0.545 55.330 56.048 -0.289 0.000 1.138 203 H CB 0.204 29.583 29.762 -0.638 0.000 1.830 203 H HN 0.655 nan 8.280 nan 0.000 0.514 204 T N -2.047 112.512 114.554 0.008 0.000 8.188 204 T HA -0.414 3.936 4.350 0.000 0.000 0.253 204 T C 1.846 176.544 174.700 -0.004 0.000 1.618 204 T CA 4.065 66.180 62.100 0.025 0.000 1.500 204 T CB -2.477 66.451 68.868 0.100 0.000 1.763 204 T HN 1.572 nan 8.240 nan 0.000 0.450 205 T N 0.316 114.871 114.554 0.002 0.000 2.946 205 T HA -0.052 4.298 4.350 0.000 0.000 0.271 205 T C 1.670 176.330 174.700 -0.068 0.000 1.104 205 T CA 1.520 63.602 62.100 -0.030 0.000 1.114 205 T CB -0.495 68.359 68.868 -0.022 0.000 0.867 205 T HN 0.826 nan 8.240 nan 0.000 0.513 206 R N 0.732 121.163 120.500 -0.114 0.000 2.509 206 R HA 0.372 4.712 4.340 0.000 0.000 0.300 206 R C 0.476 176.712 176.300 -0.107 0.000 0.985 206 R CA -0.162 55.854 56.100 -0.139 0.000 1.092 206 R CB 0.537 30.707 30.300 -0.217 0.000 1.237 206 R HN 0.285 nan 8.270 nan 0.000 0.546 207 S N 0.775 116.448 115.700 -0.046 0.000 2.562 207 S HA 0.143 4.613 4.470 0.000 0.000 0.275 207 S C 1.278 175.802 174.600 -0.127 0.000 1.281 207 S CA -0.763 57.467 58.200 0.050 0.000 1.045 207 S CB 1.526 64.792 63.200 0.109 0.000 0.962 207 S HN 0.159 nan 8.310 nan 0.000 0.503 208 V N 2.561 122.262 119.914 -0.355 0.000 3.623 208 V HA 0.424 4.545 4.120 0.000 0.000 0.271 208 V C -0.060 175.702 176.094 -0.553 0.000 1.248 208 V CA 0.166 62.196 62.300 -0.450 0.000 1.156 208 V CB -1.176 30.355 31.823 -0.486 0.000 0.870 208 V HN 0.683 nan 8.190 nan 0.000 0.453 209 F N 2.534 122.317 119.950 -0.279 0.000 2.509 209 F HA 0.531 5.058 4.527 -0.000 0.000 0.350 209 F C 0.342 176.018 175.800 -0.208 0.000 1.220 209 F CA -1.120 56.696 58.000 -0.306 0.000 1.151 209 F CB -0.263 38.456 39.000 -0.468 0.000 1.379 209 F HN 0.142 nan 8.300 nan 0.000 0.610 210 D N 1.988 122.385 120.400 -0.006 0.000 2.233 210 D HA 0.422 5.062 4.640 0.000 0.000 0.240 210 D C 0.405 176.716 176.300 0.018 0.000 1.074 210 D CA -0.424 53.573 54.000 -0.004 0.000 0.838 210 D CB 1.469 42.261 40.800 -0.014 0.000 1.124 210 D HN 0.250 nan 8.370 nan 0.000 0.475 211 V N 1.355 121.286 119.914 0.027 0.000 3.398 211 V HA 0.309 4.429 4.120 0.000 0.000 0.298 211 V C 1.666 177.801 176.094 0.069 0.000 1.496 211 V CA -0.270 62.065 62.300 0.058 0.000 1.044 211 V CB -0.160 31.720 31.823 0.094 0.000 0.880 211 V HN 0.419 nan 8.190 nan 0.000 0.443 212 R N 1.865 122.396 120.500 0.052 0.000 2.249 212 R HA 0.002 4.342 4.340 0.000 0.000 0.230 212 R C 1.756 178.084 176.300 0.047 0.000 1.121 212 R CA 1.457 57.588 56.100 0.051 0.000 0.997 212 R CB -0.193 30.129 30.300 0.037 0.000 0.867 212 R HN 0.654 nan 8.270 nan 0.000 0.465 213 G N -0.262 108.564 108.800 0.043 0.000 3.707 213 G HA2 0.297 4.257 3.960 0.000 0.000 0.286 213 G HA3 0.297 4.257 3.960 0.000 0.000 0.286 213 G C -0.541 174.386 174.900 0.044 0.000 1.112 213 G CA -0.258 44.865 45.100 0.038 0.000 0.861 213 G HN -0.087 nan 8.290 nan 0.000 0.534 214 L N -0.311 120.945 121.223 0.056 0.000 2.333 214 L HA 0.615 4.955 4.340 0.000 0.000 0.263 214 L C 1.137 178.045 176.870 0.063 0.000 1.014 214 L CA -0.345 54.532 54.840 0.061 0.000 0.820 214 L CB 2.362 44.467 42.059 0.077 0.000 1.352 214 L HN 0.096 nan 8.230 nan 0.000 0.421 215 T N -3.927 110.660 114.554 0.055 0.000 2.975 215 T HA 0.374 4.724 4.350 0.000 0.000 0.261 215 T C 0.464 175.191 174.700 0.045 0.000 0.984 215 T CA 0.214 62.342 62.100 0.048 0.000 0.911 215 T CB 0.310 69.199 68.868 0.036 0.000 1.127 215 T HN 0.378 nan 8.240 nan 0.000 0.514 216 S N -0.334 115.397 115.700 0.052 0.000 2.588 216 S HA 0.761 5.231 4.470 0.000 0.000 0.269 216 S C -2.087 172.554 174.600 0.068 0.000 1.157 216 S CA -0.860 57.370 58.200 0.050 0.000 0.824 216 S CB 1.154 64.377 63.200 0.038 0.000 1.126 216 S HN 0.351 nan 8.310 nan 0.000 0.464 217 L N 1.938 123.204 121.223 0.070 0.000 2.323 217 L HA 0.621 4.961 4.340 0.000 0.000 0.265 217 L C -2.322 174.589 176.870 0.068 0.000 1.012 217 L CA -2.283 52.608 54.840 0.085 0.000 0.820 217 L CB 1.503 43.639 42.059 0.128 0.000 1.334 217 L HN 0.480 nan 8.230 nan 0.000 0.427 218 P HA 0.000 nan 4.420 nan 0.000 0.265 218 P C -1.000 176.337 177.300 0.061 0.000 1.187 218 P CA -0.183 62.953 63.100 0.061 0.000 0.766 218 P CB 0.390 32.128 31.700 0.063 0.000 0.820 219 K N 2.387 122.821 120.400 0.057 0.000 2.339 219 K HA 0.313 4.633 4.320 0.000 0.000 0.286 219 K C -1.146 175.490 176.600 0.058 0.000 1.050 219 K CA -0.245 56.076 56.287 0.056 0.000 0.956 219 K CB 0.223 32.756 32.500 0.055 0.000 0.990 219 K HN 0.172 nan 8.250 nan 0.000 0.475 220 V N 4.499 124.447 119.914 0.058 0.000 2.623 220 V HA 0.236 4.356 4.120 0.000 0.000 0.304 220 V C -0.857 175.266 176.094 0.050 0.000 1.054 220 V CA -1.003 61.333 62.300 0.060 0.000 0.882 220 V CB 1.933 33.802 31.823 0.077 0.000 1.002 220 V HN 0.843 nan 8.190 nan 0.000 0.424 221 D N 3.193 123.616 120.400 0.038 0.000 2.340 221 D HA 0.661 5.301 4.640 0.000 0.000 0.243 221 D C -0.601 175.714 176.300 0.025 0.000 0.988 221 D CA -0.284 53.729 54.000 0.022 0.000 0.959 221 D CB 2.676 43.475 40.800 -0.002 0.000 1.226 221 D HN 0.341 nan 8.370 nan 0.000 0.509 222 I N 1.395 121.979 120.570 0.024 0.000 2.406 222 I HA 0.301 4.471 4.170 0.000 0.000 0.290 222 I C -0.490 175.650 176.117 0.039 0.000 0.999 222 I CA -0.617 60.710 61.300 0.045 0.000 1.124 222 I CB 1.462 39.500 38.000 0.063 0.000 1.289 222 I HN 0.012 nan 8.210 nan 0.000 0.441 223 L N 6.041 127.293 121.223 0.048 0.000 2.322 223 L HA 0.443 4.784 4.340 0.000 0.000 0.281 223 L C -0.730 176.269 176.870 0.214 0.000 1.014 223 L CA -0.844 54.031 54.840 0.058 0.000 0.815 223 L CB 1.711 43.660 42.059 -0.183 0.000 1.247 223 L HN 0.443 nan 8.230 nan 0.000 0.421 224 Y N 1.108 121.484 120.300 0.127 0.000 2.301 224 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 224 Y C 0.676 176.772 175.900 0.327 0.000 1.242 224 Y CA -0.136 58.065 58.100 0.168 0.000 1.323 224 Y CB 1.700 40.254 38.460 0.156 0.000 1.266 224 Y HN 0.519 nan 8.280 nan 0.000 0.527 225 G N 3.975 112.680 108.800 -0.158 0.000 2.417 225 G HA2 0.535 4.495 3.960 0.000 0.000 0.320 225 G HA3 0.535 4.495 3.960 0.000 0.000 0.320 225 G C -2.152 172.852 174.900 0.173 0.000 1.204 225 G CA -0.411 44.700 45.100 0.017 0.000 0.923 225 G HN 0.676 nan 8.290 nan 0.000 0.466 226 Y N -1.497 118.850 120.300 0.079 0.000 2.741 226 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 226 Y C -0.319 175.632 175.900 0.084 0.000 1.226 226 Y CA -1.659 56.497 58.100 0.093 0.000 1.072 226 Y CB 0.513 39.085 38.460 0.186 0.000 1.331 226 Y HN 0.508 nan 8.280 nan 0.000 0.453 227 Q N 2.057 121.958 119.800 0.170 0.000 2.304 227 Q HA 0.089 4.429 4.340 0.000 0.000 0.301 227 Q C -0.548 175.468 176.000 0.025 0.000 1.063 227 Q CA 1.530 57.376 55.803 0.071 0.000 0.947 227 Q CB 0.042 28.841 28.738 0.102 0.000 1.201 227 Q HN 0.763 nan 8.270 nan 0.000 0.389 228 D N 0.854 121.222 120.400 -0.053 0.000 3.041 228 D HA -0.142 4.498 4.640 0.000 0.000 0.220 228 D C -0.657 175.517 176.300 -0.210 0.000 1.157 228 D CA 1.159 55.124 54.000 -0.058 0.000 0.876 228 D CB -0.953 39.879 40.800 0.053 0.000 1.107 228 D HN 0.764 nan 8.370 nan 0.000 0.422 229 D N 0.765 120.857 120.400 -0.514 0.000 2.493 229 D HA 0.105 4.745 4.640 0.000 0.000 0.240 229 D C -2.112 174.005 176.300 -0.305 0.000 1.142 229 D CA -0.721 52.813 54.000 -0.776 0.000 0.872 229 D CB 0.398 40.757 40.800 -0.735 0.000 1.173 229 D HN 0.118 nan 8.370 nan 0.000 0.467 230 P HA 0.072 nan 4.420 nan 0.000 0.276 230 P C 0.339 177.486 177.300 -0.254 0.000 1.230 230 P CA -0.262 62.639 63.100 -0.332 0.000 0.776 230 P CB 1.484 32.708 31.700 -0.794 0.000 0.888 231 E N 3.080 123.207 120.200 -0.122 0.000 2.152 231 E HA -0.188 4.162 4.350 0.000 0.000 0.192 231 E C 1.401 178.060 176.600 0.099 0.000 0.983 231 E CA 0.842 57.245 56.400 0.005 0.000 0.818 231 E CB -0.389 29.303 29.700 -0.013 0.000 0.758 231 E HN 0.560 nan 8.360 nan 0.000 0.467 232 Y N -0.188 120.187 120.300 0.124 0.000 2.384 232 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 232 Y C 1.803 177.773 175.900 0.118 0.000 1.152 232 Y CA 0.589 58.755 58.100 0.109 0.000 1.258 232 Y CB -0.659 37.846 38.460 0.074 0.000 0.979 232 Y HN -0.023 nan 8.280 nan 0.000 0.549 233 L N -1.030 120.119 121.223 -0.124 0.000 2.201 233 L HA -0.173 4.167 4.340 0.000 0.000 0.212 233 L C 1.951 178.790 176.870 -0.051 0.000 1.105 233 L CA 1.250 56.052 54.840 -0.063 0.000 0.775 233 L CB -0.625 41.310 42.059 -0.206 0.000 0.913 233 L HN 0.250 nan 8.230 nan 0.000 0.440 234 Y N 0.350 120.640 120.300 -0.016 0.000 2.184 234 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 234 Y C 2.324 178.250 175.900 0.043 0.000 1.129 234 Y CA 1.338 59.440 58.100 0.004 0.000 1.144 234 Y CB -0.441 38.001 38.460 -0.030 0.000 0.995 234 Y HN 0.183 nan 8.280 nan 0.000 0.513 235 D N -0.132 120.404 120.400 0.228 0.000 2.104 235 D HA -0.223 4.417 4.640 0.000 0.000 0.194 235 D C 2.266 178.667 176.300 0.169 0.000 0.994 235 D CA 1.620 55.725 54.000 0.175 0.000 0.830 235 D CB -0.515 40.389 40.800 0.173 0.000 0.959 235 D HN 0.316 nan 8.370 nan 0.000 0.452 236 A N 0.780 123.706 122.820 0.178 0.000 1.883 236 A HA -0.099 4.221 4.320 0.000 0.000 0.217 236 A C 2.280 179.974 177.584 0.184 0.000 1.186 236 A CA 2.418 54.566 52.037 0.185 0.000 0.624 236 A CB -1.022 18.050 19.000 0.120 0.000 0.822 236 A HN 0.249 nan 8.150 nan 0.000 0.444 237 A N -0.042 122.829 122.820 0.085 0.000 1.877 237 A HA -0.096 4.224 4.320 0.000 0.000 0.216 237 A C 2.139 179.797 177.584 0.124 0.000 1.186 237 A CA 1.554 53.630 52.037 0.066 0.000 0.620 237 A CB -0.678 18.318 19.000 -0.006 0.000 0.822 237 A HN 0.511 nan 8.150 nan 0.000 0.443 238 I N -0.580 120.062 120.570 0.119 0.000 2.163 238 I HA -0.358 3.812 4.170 0.000 0.000 0.243 238 I C 2.740 178.921 176.117 0.106 0.000 1.085 238 I CA 1.865 63.228 61.300 0.106 0.000 1.347 238 I CB -0.562 37.498 38.000 0.100 0.000 1.044 238 I HN 0.431 nan 8.210 nan 0.000 0.408 239 Q N -0.365 119.514 119.800 0.132 0.000 2.291 239 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 239 Q C 1.259 177.261 176.000 0.003 0.000 0.976 239 Q CA 1.192 57.042 55.803 0.077 0.000 0.875 239 Q CB -0.100 28.692 28.738 0.091 0.000 0.927 239 Q HN 0.600 nan 8.270 nan 0.000 0.450 240 H N -1.564 117.527 119.070 0.034 0.000 2.519 240 H HA 0.231 4.787 4.556 0.000 0.000 0.289 240 H C 0.848 176.193 175.328 0.028 0.000 1.040 240 H CA 0.544 56.609 56.048 0.029 0.000 1.165 240 H CB 0.554 30.333 29.762 0.028 0.000 1.462 240 H HN 0.356 nan 8.280 nan 0.000 0.555 241 G N 0.576 109.433 108.800 0.095 0.000 2.143 241 G HA2 -0.309 3.652 3.960 0.000 0.000 0.249 241 G HA3 -0.309 3.652 3.960 0.000 0.000 0.249 241 G C 0.470 175.414 174.900 0.072 0.000 0.981 241 G CA 0.239 45.380 45.100 0.068 0.000 0.665 241 G HN 0.504 nan 8.290 nan 0.000 0.528 242 V N -2.127 117.836 119.914 0.083 0.000 2.788 242 V HA 0.455 4.575 4.120 0.000 0.000 0.307 242 V C 1.271 177.402 176.094 0.061 0.000 1.069 242 V CA 0.974 63.314 62.300 0.068 0.000 1.173 242 V CB 1.087 32.947 31.823 0.061 0.000 0.925 242 V HN 0.267 nan 8.190 nan 0.000 0.492 243 K N 2.914 123.349 120.400 0.058 0.000 2.353 243 K HA 0.398 4.718 4.320 0.000 0.000 0.195 243 K C 0.640 177.275 176.600 0.057 0.000 1.031 243 K CA 0.647 56.968 56.287 0.056 0.000 1.079 243 K CB 0.986 33.520 32.500 0.056 0.000 0.857 243 K HN 1.013 nan 8.250 nan 0.000 0.535 244 G N 0.866 109.701 108.800 0.060 0.000 2.720 244 G HA2 0.581 4.541 3.960 0.000 0.000 0.295 244 G HA3 0.581 4.541 3.960 0.000 0.000 0.295 244 G C -1.571 173.364 174.900 0.058 0.000 1.437 244 G CA -0.619 44.517 45.100 0.060 0.000 0.886 244 G HN -0.012 nan 8.290 nan 0.000 0.509 245 I N 1.207 121.812 120.570 0.058 0.000 2.478 245 I HA 0.313 4.484 4.170 0.000 0.000 0.287 245 I C -0.481 175.682 176.117 0.076 0.000 1.042 245 I CA -0.990 60.344 61.300 0.056 0.000 1.067 245 I CB 2.336 40.369 38.000 0.055 0.000 1.233 245 I HN 0.150 nan 8.210 nan 0.000 0.431 246 V N 6.565 126.529 119.914 0.083 0.000 2.407 246 V HA 0.190 4.310 4.120 0.000 0.000 0.278 246 V C -0.810 175.370 176.094 0.145 0.000 1.037 246 V CA -0.501 61.860 62.300 0.103 0.000 0.900 246 V CB 1.367 33.252 31.823 0.102 0.000 0.983 246 V HN 0.474 nan 8.190 nan 0.000 0.459 247 Y N 4.899 125.209 120.300 0.017 0.000 2.369 247 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 247 Y C 0.444 176.340 175.900 -0.006 0.000 0.961 247 Y CA -1.399 56.712 58.100 0.018 0.000 1.186 247 Y CB 1.101 39.593 38.460 0.052 0.000 1.139 247 Y HN 0.657 nan 8.280 nan 0.000 0.494 248 A N 6.016 128.608 122.820 -0.381 0.000 3.037 248 A HA 0.458 4.778 4.320 0.000 0.000 0.272 248 A C 0.912 177.934 177.584 -0.938 0.000 1.723 248 A CA 0.198 51.953 52.037 -0.470 0.000 1.413 248 A CB -1.306 17.541 19.000 -0.254 0.000 1.112 248 A HN 1.005 nan 8.150 nan 0.000 0.606 249 G N 0.887 108.977 108.800 -1.183 0.000 2.636 249 G HA2 0.400 4.360 3.960 0.000 0.000 0.246 249 G HA3 0.400 4.360 3.960 0.000 0.000 0.246 249 G C 0.246 174.852 174.900 -0.489 0.000 1.216 249 G CA -0.633 43.758 45.100 -1.182 0.000 0.854 249 G HN 0.622 nan 8.290 nan 0.000 0.572 250 M N 1.509 120.962 119.600 -0.245 0.000 2.200 250 M HA 0.363 4.843 4.480 0.000 0.000 0.355 250 M C 1.323 177.581 176.300 -0.070 0.000 1.283 250 M CA 1.071 56.299 55.300 -0.119 0.000 1.124 250 M CB 0.638 33.225 32.600 -0.021 0.000 1.625 250 M HN 1.078 nan 8.290 nan 0.000 0.463 251 G N 2.414 111.175 108.800 -0.065 0.000 2.596 251 G HA2 -0.289 3.671 3.960 0.000 0.000 0.295 251 G HA3 -0.289 3.671 3.960 0.000 0.000 0.295 251 G C 0.171 175.049 174.900 -0.037 0.000 1.240 251 G CA 0.031 45.109 45.100 -0.037 0.000 0.985 251 G HN 1.096 nan 8.290 nan 0.000 0.555 252 A N 0.722 123.535 122.820 -0.011 0.000 3.074 252 A HA 0.620 4.940 4.320 0.000 0.000 0.251 252 A C 2.006 179.603 177.584 0.021 0.000 1.695 252 A CA 1.451 53.489 52.037 0.001 0.000 1.343 252 A CB -1.396 17.611 19.000 0.010 0.000 1.078 252 A HN 2.837 nan 8.150 nan 0.000 0.644 253 G N 0.066 108.873 108.800 0.011 0.000 2.179 253 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 253 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 253 G C 0.403 175.418 174.900 0.192 0.000 1.010 253 G CA 0.387 45.541 45.100 0.090 0.000 0.736 253 G HN 0.798 nan 8.290 nan 0.000 0.513 254 S N -0.898 114.876 115.700 0.122 0.000 2.560 254 S HA 0.440 4.910 4.470 0.000 0.000 0.284 254 S C 0.563 175.278 174.600 0.192 0.000 1.327 254 S CA 0.176 58.443 58.200 0.111 0.000 1.055 254 S CB 1.827 65.060 63.200 0.054 0.000 0.868 254 S HN 0.840 nan 8.310 nan 0.000 0.506 255 V N 2.982 122.938 119.914 0.070 0.000 2.540 255 V HA 0.479 4.599 4.120 0.000 0.000 0.302 255 V C 0.379 176.437 176.094 -0.060 0.000 1.035 255 V CA -0.992 61.288 62.300 -0.033 0.000 0.873 255 V CB 1.748 33.450 31.823 -0.201 0.000 0.992 255 V HN 0.983 nan 8.190 nan 0.000 0.428 256 S N 2.954 118.612 115.700 -0.071 0.000 2.624 256 S HA 0.261 4.731 4.470 0.000 0.000 0.263 256 S C 1.449 175.979 174.600 -0.116 0.000 1.287 256 S CA 0.008 58.162 58.200 -0.077 0.000 0.990 256 S CB 1.443 64.597 63.200 -0.077 0.000 0.950 256 S HN 1.338 nan 8.310 nan 0.000 0.561 257 V N -0.394 119.464 119.914 -0.094 0.000 2.469 257 V HA -0.160 3.960 4.120 0.000 0.000 0.251 257 V C 2.348 178.361 176.094 -0.135 0.000 1.064 257 V CA 1.658 63.897 62.300 -0.102 0.000 1.066 257 V CB -1.243 30.538 31.823 -0.070 0.000 0.667 257 V HN 0.852 nan 8.190 nan 0.000 0.461 258 R N 1.114 121.531 120.500 -0.138 0.000 2.093 258 R HA 0.118 4.458 4.340 0.000 0.000 0.224 258 R C 2.560 178.688 176.300 -0.286 0.000 1.101 258 R CA 1.230 57.233 56.100 -0.161 0.000 0.979 258 R CB -0.776 29.453 30.300 -0.118 0.000 0.877 258 R HN 0.611 nan 8.270 nan 0.000 0.441 259 G N 1.032 109.642 108.800 -0.316 0.000 2.421 259 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 259 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 259 G C 1.437 175.964 174.900 -0.621 0.000 1.143 259 G CA 0.327 45.100 45.100 -0.545 0.000 0.784 259 G HN 0.120 nan 8.290 nan 0.000 0.541 260 I N 1.261 121.604 120.570 -0.379 0.000 2.202 260 I HA -0.145 4.025 4.170 0.000 0.000 0.242 260 I C 3.279 179.221 176.117 -0.292 0.000 1.091 260 I CA 0.936 62.056 61.300 -0.299 0.000 1.368 260 I CB -0.204 37.683 38.000 -0.189 0.000 1.058 260 I HN 0.239 nan 8.210 nan 0.000 0.410 261 A N 0.942 123.605 122.820 -0.262 0.000 1.933 261 A HA -0.135 4.185 4.320 0.000 0.000 0.218 261 A C 2.415 179.840 177.584 -0.264 0.000 1.175 261 A CA 1.939 53.852 52.037 -0.205 0.000 0.628 261 A CB -1.368 17.543 19.000 -0.150 0.000 0.814 261 A HN 0.470 nan 8.150 nan 0.000 0.444 262 G N -0.799 107.717 108.800 -0.473 0.000 2.402 262 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 262 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 262 G C 1.629 176.233 174.900 -0.494 0.000 1.162 262 G CA 1.095 45.831 45.100 -0.607 0.000 0.777 262 G HN 0.471 nan 8.290 nan 0.000 0.539 263 M N -0.050 119.205 119.600 -0.576 0.000 2.229 263 M HA 0.039 4.519 4.480 0.000 0.000 0.264 263 M C 2.743 178.964 176.300 -0.133 0.000 1.063 263 M CA 0.764 55.913 55.300 -0.252 0.000 1.114 263 M CB -0.152 32.293 32.600 -0.258 0.000 1.387 263 M HN 0.030 nan 8.290 nan 0.000 0.420 264 R N 0.964 121.372 120.500 -0.153 0.000 2.081 264 R HA -0.091 4.249 4.340 0.000 0.000 0.235 264 R C 1.948 178.215 176.300 -0.055 0.000 1.131 264 R CA 1.377 57.422 56.100 -0.092 0.000 0.960 264 R CB -0.711 29.533 30.300 -0.094 0.000 0.856 264 R HN 0.468 nan 8.270 nan 0.000 0.436 265 K N 0.309 120.677 120.400 -0.053 0.000 2.097 265 K HA -0.008 4.312 4.320 0.000 0.000 0.205 265 K C 2.142 178.751 176.600 0.015 0.000 1.050 265 K CA 1.239 57.519 56.287 -0.012 0.000 0.938 265 K CB -0.123 32.378 32.500 0.001 0.000 0.718 265 K HN 0.116 nan 8.250 nan 0.000 0.442 266 A N 1.507 124.344 122.820 0.028 0.000 1.898 266 A HA -0.109 4.211 4.320 0.000 0.000 0.216 266 A C 2.117 179.720 177.584 0.031 0.000 1.181 266 A CA 1.178 53.249 52.037 0.057 0.000 0.620 266 A CB -0.566 18.496 19.000 0.103 0.000 0.819 266 A HN 0.140 nan 8.150 nan 0.000 0.442 267 L N -0.740 120.488 121.223 0.009 0.000 2.093 267 L HA -0.161 4.179 4.340 0.000 0.000 0.208 267 L C 2.427 179.298 176.870 0.003 0.000 1.085 267 L CA 1.372 56.213 54.840 0.002 0.000 0.755 267 L CB -0.576 41.475 42.059 -0.014 0.000 0.904 267 L HN 0.452 nan 8.230 nan 0.000 0.435 268 E N 0.236 120.436 120.200 0.000 0.000 2.265 268 E HA -0.175 4.176 4.350 0.000 0.000 0.196 268 E C 1.143 177.749 176.600 0.009 0.000 0.996 268 E CA 0.781 57.182 56.400 0.001 0.000 0.832 268 E CB 0.094 29.793 29.700 -0.002 0.000 0.756 268 E HN 0.383 nan 8.360 nan 0.000 0.491 269 K N -0.431 119.978 120.400 0.017 0.000 2.576 269 K HA 0.143 4.463 4.320 0.000 0.000 0.209 269 K C 0.493 177.108 176.600 0.025 0.000 1.049 269 K CA 0.283 56.583 56.287 0.022 0.000 1.140 269 K CB 1.077 33.595 32.500 0.029 0.000 0.871 269 K HN 0.180 nan 8.250 nan 0.000 0.479 270 G N 0.880 109.692 108.800 0.021 0.000 2.168 270 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 270 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 270 G C 0.224 175.142 174.900 0.029 0.000 0.977 270 G CA 0.178 45.292 45.100 0.023 0.000 0.659 270 G HN 0.183 nan 8.290 nan 0.000 0.533 271 V N 0.811 120.745 119.914 0.034 0.000 2.583 271 V HA 0.458 4.578 4.120 0.000 0.000 0.287 271 V C 1.025 177.140 176.094 0.034 0.000 1.051 271 V CA -0.627 61.698 62.300 0.041 0.000 1.010 271 V CB 1.793 33.649 31.823 0.054 0.000 0.988 271 V HN 0.211 nan 8.190 nan 0.000 0.478 272 V N 5.870 125.805 119.914 0.035 0.000 2.461 272 V HA 0.253 4.373 4.120 0.000 0.000 0.275 272 V C 0.112 176.218 176.094 0.020 0.000 1.047 272 V CA -0.279 62.034 62.300 0.022 0.000 0.955 272 V CB 1.501 33.339 31.823 0.026 0.000 0.988 272 V HN 0.608 nan 8.190 nan 0.000 0.471 273 V N 6.759 126.676 119.914 0.005 0.000 2.370 273 V HA 0.469 4.589 4.120 0.000 0.000 0.283 273 V C -0.038 176.038 176.094 -0.030 0.000 1.023 273 V CA -0.469 61.839 62.300 0.014 0.000 0.857 273 V CB 1.491 33.326 31.823 0.020 0.000 0.985 273 V HN 0.871 nan 8.190 nan 0.000 0.443 274 M N 6.601 126.183 119.600 -0.029 0.000 2.125 274 M HA 0.502 4.982 4.480 0.000 0.000 0.321 274 M C -0.433 175.866 176.300 -0.003 0.000 0.983 274 M CA -0.303 54.928 55.300 -0.116 0.000 0.934 274 M CB 1.089 33.547 32.600 -0.237 0.000 1.542 274 M HN 0.490 nan 8.290 nan 0.000 0.424 275 R N 2.997 123.505 120.500 0.012 0.000 2.210 275 R HA 0.464 4.804 4.340 0.000 0.000 0.338 275 R C -0.193 176.138 176.300 0.052 0.000 1.062 275 R CA -0.254 55.924 56.100 0.129 0.000 0.902 275 R CB 0.997 31.391 30.300 0.156 0.000 1.050 275 R HN 0.847 nan 8.270 nan 0.000 0.461 276 S N 1.200 116.918 115.700 0.029 0.000 2.694 276 S HA 0.498 4.968 4.470 0.000 0.000 0.286 276 S C -0.406 174.136 174.600 -0.096 0.000 1.080 276 S CA -0.410 57.785 58.200 -0.009 0.000 0.953 276 S CB 1.782 64.992 63.200 0.016 0.000 1.313 276 S HN 0.511 nan 8.310 nan 0.000 0.555 277 T N -0.460 114.030 114.554 -0.107 0.000 2.916 277 T HA 0.446 4.796 4.350 0.000 0.000 0.305 277 T C 0.352 174.951 174.700 -0.169 0.000 1.119 277 T CA -0.631 61.372 62.100 -0.161 0.000 1.008 277 T CB 1.290 70.105 68.868 -0.087 0.000 1.129 277 T HN 0.699 nan 8.240 nan 0.000 0.480 278 R N 1.312 121.665 120.500 -0.246 0.000 2.280 278 R HA 0.102 4.442 4.340 0.000 0.000 0.195 278 R C 1.676 177.930 176.300 -0.077 0.000 0.935 278 R CA 1.188 57.163 56.100 -0.209 0.000 1.033 278 R CB -0.794 29.208 30.300 -0.497 0.000 0.964 278 R HN 0.665 nan 8.270 nan 0.000 0.489 279 T N -2.654 111.853 114.554 -0.078 0.000 2.759 279 T HA 0.026 4.376 4.350 0.000 0.000 0.269 279 T C 1.747 176.435 174.700 -0.021 0.000 1.042 279 T CA 1.450 63.526 62.100 -0.039 0.000 1.140 279 T CB -0.230 68.614 68.868 -0.040 0.000 0.864 279 T HN 0.529 nan 8.240 nan 0.000 0.455 280 G N 1.103 109.891 108.800 -0.021 0.000 2.316 280 G HA2 -0.136 3.824 3.960 0.000 0.000 0.203 280 G HA3 -0.136 3.824 3.960 0.000 0.000 0.203 280 G C -0.052 174.836 174.900 -0.022 0.000 0.999 280 G CA -0.034 45.058 45.100 -0.013 0.000 0.649 280 G HN 0.738 nan 8.290 nan 0.000 0.489 281 N N -0.176 118.507 118.700 -0.029 0.000 2.708 281 N HA 0.570 5.310 4.740 0.000 0.000 0.257 281 N C 0.054 175.544 175.510 -0.034 0.000 1.373 281 N CA 0.406 53.432 53.050 -0.039 0.000 0.843 281 N CB 1.943 40.400 38.487 -0.050 0.000 1.503 281 N HN 1.573 nan 8.380 nan 0.000 0.504 282 G N 0.133 108.910 108.800 -0.038 0.000 2.661 282 G HA2 -0.098 3.862 3.960 0.000 0.000 0.685 282 G HA3 -0.098 3.862 3.960 0.000 0.000 0.685 282 G C -1.373 173.526 174.900 -0.001 0.000 1.298 282 G CA -0.907 44.178 45.100 -0.025 0.000 0.855 282 G HN 0.390 nan 8.290 nan 0.000 0.560 283 I N 0.459 121.035 120.570 0.010 0.000 2.331 283 I HA 0.387 4.557 4.170 0.000 0.000 0.292 283 I C 0.782 176.924 176.117 0.041 0.000 0.998 283 I CA -0.686 60.637 61.300 0.039 0.000 1.267 283 I CB 1.106 39.132 38.000 0.042 0.000 1.386 283 I HN 0.349 nan 8.210 nan 0.000 0.476 284 V N 9.453 129.403 119.914 0.059 0.000 2.334 284 V HA 0.247 4.367 4.120 0.000 0.000 0.267 284 V C -1.797 174.343 176.094 0.077 0.000 1.040 284 V CA -1.323 61.008 62.300 0.051 0.000 0.866 284 V CB 1.135 32.984 31.823 0.045 0.000 1.019 284 V HN 0.615 nan 8.190 nan 0.000 0.468 285 P HA 0.365 nan 4.420 nan 0.000 0.276 285 P C -2.794 174.549 177.300 0.072 0.000 1.244 285 P CA -1.960 61.183 63.100 0.072 0.000 0.801 285 P CB 0.502 32.227 31.700 0.043 0.000 1.006 286 P HA 0.190 nan 4.420 nan 0.000 0.269 286 P C -0.552 176.772 177.300 0.040 0.000 1.209 286 P CA 0.703 63.845 63.100 0.071 0.000 0.776 286 P CB 0.227 31.975 31.700 0.080 0.000 0.876 287 D N 1.651 122.068 120.400 0.029 0.000 2.319 287 D HA 0.072 4.712 4.640 0.000 0.000 0.237 287 D C 0.268 176.573 176.300 0.008 0.000 1.353 287 D CA -0.254 53.755 54.000 0.016 0.000 0.992 287 D CB 0.555 41.364 40.800 0.014 0.000 1.368 287 D HN 0.030 nan 8.370 nan 0.000 0.564 288 E N 0.906 121.110 120.200 0.007 0.000 2.401 288 E HA -0.104 4.246 4.350 0.000 0.000 0.199 288 E C 1.175 177.770 176.600 -0.007 0.000 1.023 288 E CA 0.848 57.248 56.400 0.001 0.000 0.859 288 E CB 0.316 30.017 29.700 0.002 0.000 0.780 288 E HN 0.448 nan 8.360 nan 0.000 0.523 289 E N -0.525 119.670 120.200 -0.008 0.000 2.481 289 E HA 0.070 4.421 4.350 0.000 0.000 0.195 289 E C 0.279 176.866 176.600 -0.022 0.000 1.047 289 E CA 0.188 56.580 56.400 -0.014 0.000 0.867 289 E CB 0.295 29.988 29.700 -0.012 0.000 0.858 289 E HN 0.273 nan 8.360 nan 0.000 0.513 290 L N 2.038 123.248 121.223 -0.020 0.000 2.330 290 L HA 0.376 4.716 4.340 0.000 0.000 0.271 290 L C -2.169 174.679 176.870 -0.037 0.000 1.013 290 L CA -2.140 52.681 54.840 -0.032 0.000 0.816 290 L CB 1.806 43.852 42.059 -0.022 0.000 1.287 290 L HN -0.160 nan 8.230 nan 0.000 0.435 291 P HA 0.322 nan 4.420 nan 0.000 0.276 291 P C -0.050 177.220 177.300 -0.050 0.000 1.244 291 P CA 0.218 63.283 63.100 -0.058 0.000 0.801 291 P CB 1.312 32.961 31.700 -0.085 0.000 1.006 292 G N 0.354 109.130 108.800 -0.041 0.000 2.782 292 G HA2 -0.114 3.846 3.960 0.000 0.000 0.228 292 G HA3 -0.114 3.846 3.960 0.000 0.000 0.228 292 G C -1.109 173.765 174.900 -0.044 0.000 1.372 292 G CA -0.655 44.422 45.100 -0.039 0.000 0.862 292 G HN 0.541 nan 8.290 nan 0.000 0.547 293 L N -0.501 120.676 121.223 -0.076 0.000 2.472 293 L HA 0.791 5.131 4.340 0.000 0.000 0.256 293 L C 1.126 177.928 176.870 -0.114 0.000 1.111 293 L CA -0.530 54.244 54.840 -0.109 0.000 0.800 293 L CB 1.270 43.212 42.059 -0.195 0.000 1.286 293 L HN 1.385 nan 8.230 nan 0.000 0.479 294 V N -1.971 117.870 119.914 -0.121 0.000 2.628 294 V HA 0.574 4.694 4.120 0.000 0.000 0.306 294 V C 0.527 176.538 176.094 -0.138 0.000 1.045 294 V CA -0.097 62.162 62.300 -0.070 0.000 0.905 294 V CB 1.412 33.255 31.823 0.033 0.000 0.997 294 V HN 0.816 nan 8.190 nan 0.000 0.436 295 S N 1.105 116.777 115.700 -0.046 0.000 2.631 295 S HA 0.066 4.536 4.470 0.000 0.000 0.217 295 S C 0.730 175.470 174.600 0.234 0.000 0.958 295 S CA 0.481 58.736 58.200 0.091 0.000 0.920 295 S CB -0.963 62.316 63.200 0.132 0.000 0.776 295 S HN 1.252 nan 8.310 nan 0.000 0.517 296 D N 1.740 122.244 120.400 0.172 0.000 3.528 296 D HA -0.265 4.375 4.640 0.000 0.000 0.163 296 D C 0.727 177.124 176.300 0.161 0.000 1.069 296 D CA 2.398 56.536 54.000 0.230 0.000 1.082 296 D CB -1.443 39.533 40.800 0.293 0.000 0.538 296 D HN 0.656 nan 8.370 nan 0.000 0.579 297 S N 0.290 116.079 115.700 0.148 0.000 2.597 297 S HA 0.334 4.804 4.470 0.000 0.000 0.224 297 S C 0.953 175.584 174.600 0.052 0.000 0.955 297 S CA -0.445 57.803 58.200 0.080 0.000 0.933 297 S CB -0.233 63.000 63.200 0.055 0.000 0.788 297 S HN 0.354 nan 8.310 nan 0.000 0.488 298 L N 3.809 125.088 121.223 0.094 0.000 2.360 298 L HA 0.315 4.655 4.340 0.000 0.000 0.276 298 L C 0.556 177.479 176.870 0.090 0.000 1.121 298 L CA -0.637 54.237 54.840 0.057 0.000 0.845 298 L CB -0.057 42.104 42.059 0.171 0.000 1.143 298 L HN 0.375 nan 8.230 nan 0.000 0.452 299 N N 4.495 123.239 118.700 0.073 0.000 2.347 299 N HA 0.218 4.958 4.740 0.000 0.000 0.253 299 N C -2.220 173.369 175.510 0.131 0.000 1.274 299 N CA -1.910 51.197 53.050 0.094 0.000 0.941 299 N CB -0.056 38.495 38.487 0.106 0.000 1.200 299 N HN 0.127 nan 8.380 nan 0.000 0.514 300 P HA -0.164 nan 4.420 nan 0.000 0.214 300 P C 1.117 178.480 177.300 0.105 0.000 1.163 300 P CA 2.846 65.999 63.100 0.089 0.000 0.889 300 P CB -0.215 31.521 31.700 0.059 0.000 0.790 301 A N -0.881 121.983 122.820 0.072 0.000 1.908 301 A HA -0.265 4.055 4.320 0.000 0.000 0.218 301 A C 2.204 179.794 177.584 0.011 0.000 1.181 301 A CA 1.673 53.717 52.037 0.012 0.000 0.627 301 A CB -1.788 17.171 19.000 -0.069 0.000 0.818 301 A HN 0.265 nan 8.150 nan 0.000 0.445 302 H N -0.746 118.347 119.070 0.038 0.000 2.357 302 H HA -0.001 4.555 4.556 0.000 0.000 0.301 302 H C 2.594 178.016 175.328 0.157 0.000 1.082 302 H CA 1.364 57.421 56.048 0.014 0.000 1.342 302 H CB -0.336 29.261 29.762 -0.275 0.000 1.389 302 H HN 0.542 nan 8.280 nan 0.000 0.511 303 A N 1.409 124.412 122.820 0.306 0.000 1.933 303 A HA -0.203 4.117 4.320 0.000 0.000 0.218 303 A C 2.484 180.292 177.584 0.375 0.000 1.175 303 A CA 1.616 53.915 52.037 0.437 0.000 0.628 303 A CB -0.537 18.704 19.000 0.402 0.000 0.814 303 A HN 0.337 nan 8.150 nan 0.000 0.444 304 R N -0.351 120.290 120.500 0.235 0.000 2.073 304 R HA -0.126 4.215 4.340 0.000 0.000 0.234 304 R C 1.859 178.254 176.300 0.158 0.000 1.134 304 R CA 1.805 58.011 56.100 0.177 0.000 0.952 304 R CB -0.345 30.025 30.300 0.118 0.000 0.850 304 R HN 0.409 nan 8.270 nan 0.000 0.433 305 I N 1.265 121.929 120.570 0.157 0.000 2.127 305 I HA -0.276 3.894 4.170 0.000 0.000 0.241 305 I C 2.413 178.491 176.117 -0.064 0.000 1.075 305 I CA 1.070 62.435 61.300 0.107 0.000 1.334 305 I CB -1.213 36.894 38.000 0.178 0.000 1.040 305 I HN 0.327 nan 8.210 nan 0.000 0.405 306 L N 0.544 121.729 121.223 -0.062 0.000 2.083 306 L HA -0.181 4.159 4.340 0.000 0.000 0.209 306 L C 2.298 179.054 176.870 -0.190 0.000 1.083 306 L CA 1.536 56.156 54.840 -0.366 0.000 0.752 306 L CB -0.808 40.933 42.059 -0.530 0.000 0.899 306 L HN 0.143 nan 8.230 nan 0.000 0.433 307 L N -0.827 120.511 121.223 0.191 0.000 2.046 307 L HA -0.190 4.150 4.340 0.000 0.000 0.208 307 L C 2.360 179.291 176.870 0.102 0.000 1.077 307 L CA 1.935 56.950 54.840 0.292 0.000 0.747 307 L CB -0.480 41.764 42.059 0.310 0.000 0.896 307 L HN 0.321 nan 8.230 nan 0.000 0.432 308 M N -1.407 118.220 119.600 0.046 0.000 2.080 308 M HA -0.254 4.226 4.480 0.000 0.000 0.260 308 M C 2.190 178.460 176.300 -0.051 0.000 1.068 308 M CA 1.877 57.194 55.300 0.029 0.000 1.109 308 M CB -0.485 32.155 32.600 0.066 0.000 1.342 308 M HN 0.254 nan 8.290 nan 0.000 0.405 309 L N -0.479 120.598 121.223 -0.244 0.000 2.093 309 L HA -0.119 4.221 4.340 0.000 0.000 0.208 309 L C 2.826 179.514 176.870 -0.303 0.000 1.085 309 L CA 0.924 55.491 54.840 -0.456 0.000 0.755 309 L CB -0.809 40.606 42.059 -1.074 0.000 0.904 309 L HN 0.297 nan 8.230 nan 0.000 0.435 310 A N 0.179 122.874 122.820 -0.208 0.000 1.933 310 A HA -0.157 4.163 4.320 0.000 0.000 0.218 310 A C 2.193 179.931 177.584 0.258 0.000 1.175 310 A CA 1.334 53.522 52.037 0.252 0.000 0.628 310 A CB -0.692 18.567 19.000 0.432 0.000 0.814 310 A HN 0.379 nan 8.150 nan 0.000 0.444 311 L N 0.233 121.543 121.223 0.144 0.000 2.362 311 L HA -0.115 4.225 4.340 0.000 0.000 0.219 311 L C 2.658 179.592 176.870 0.107 0.000 1.134 311 L CA 1.483 56.396 54.840 0.122 0.000 0.807 311 L CB -0.640 41.474 42.059 0.092 0.000 0.927 311 L HN 0.662 nan 8.230 nan 0.000 0.447 312 T N -3.587 111.028 114.554 0.100 0.000 3.118 312 T HA -0.029 4.322 4.350 0.000 0.000 0.260 312 T C 1.743 176.509 174.700 0.111 0.000 1.139 312 T CA 0.383 62.537 62.100 0.090 0.000 1.085 312 T CB 0.031 68.942 68.868 0.071 0.000 0.934 312 T HN 0.364 nan 8.240 nan 0.000 0.518 313 R N -0.436 120.161 120.500 0.162 0.000 2.369 313 R HA 0.357 4.697 4.340 0.000 0.000 0.210 313 R C 0.512 176.900 176.300 0.146 0.000 0.881 313 R CA 0.270 56.466 56.100 0.159 0.000 1.031 313 R CB 0.894 31.320 30.300 0.210 0.000 1.184 313 R HN 0.386 nan 8.270 nan 0.000 0.581 314 T N -1.211 113.436 114.554 0.154 0.000 2.722 314 T HA 0.117 4.467 4.350 0.000 0.000 0.314 314 T C -0.654 174.100 174.700 0.090 0.000 1.675 314 T CA -0.241 61.921 62.100 0.103 0.000 1.003 314 T CB 1.470 70.387 68.868 0.082 0.000 1.602 314 T HN 0.022 nan 8.240 nan 0.000 0.496 315 S N 0.353 116.086 115.700 0.056 0.000 2.733 315 S HA 0.279 4.749 4.470 0.000 0.000 0.247 315 S C -0.096 174.519 174.600 0.025 0.000 1.043 315 S CA -0.198 58.029 58.200 0.046 0.000 1.066 315 S CB 0.190 63.413 63.200 0.039 0.000 1.045 315 S HN 0.696 nan 8.310 nan 0.000 0.586 316 D N 3.574 123.981 120.400 0.011 0.000 2.346 316 D HA 0.285 4.926 4.640 0.000 0.000 0.260 316 D C -1.666 174.621 176.300 -0.021 0.000 1.252 316 D CA -1.862 52.133 54.000 -0.009 0.000 0.895 316 D CB 1.521 42.308 40.800 -0.022 0.000 1.097 316 D HN 0.040 nan 8.370 nan 0.000 0.489 317 P HA -0.142 nan 4.420 nan 0.000 0.216 317 P C 0.968 178.252 177.300 -0.027 0.000 1.150 317 P CA 1.448 64.537 63.100 -0.018 0.000 0.837 317 P CB 0.284 31.975 31.700 -0.015 0.000 0.786 318 K N -0.743 119.641 120.400 -0.026 0.000 2.097 318 K HA -0.057 4.263 4.320 0.000 0.000 0.205 318 K C 1.914 178.480 176.600 -0.057 0.000 1.050 318 K CA 1.184 57.458 56.287 -0.022 0.000 0.938 318 K CB -0.779 31.712 32.500 -0.014 0.000 0.718 318 K HN 0.048 nan 8.250 nan 0.000 0.442 319 V N 1.836 121.681 119.914 -0.115 0.000 2.379 319 V HA -0.198 3.923 4.120 0.000 0.000 0.245 319 V C 2.181 178.016 176.094 -0.432 0.000 1.044 319 V CA 1.435 63.573 62.300 -0.269 0.000 1.036 319 V CB -0.388 31.267 31.823 -0.280 0.000 0.664 319 V HN 0.258 nan 8.190 nan 0.000 0.453 320 I N -0.029 120.413 120.570 -0.213 0.000 2.226 320 I HA -0.288 3.882 4.170 0.000 0.000 0.245 320 I C 2.666 178.867 176.117 0.140 0.000 1.100 320 I CA 1.664 62.959 61.300 -0.008 0.000 1.374 320 I CB -0.381 37.672 38.000 0.088 0.000 1.057 320 I HN 0.344 nan 8.210 nan 0.000 0.413 321 Q N 1.093 120.914 119.800 0.034 0.000 2.135 321 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 321 Q C 2.062 178.129 176.000 0.111 0.000 0.981 321 Q CA 1.678 57.502 55.803 0.034 0.000 0.856 321 Q CB -0.133 28.619 28.738 0.023 0.000 0.902 321 Q HN 0.290 nan 8.270 nan 0.000 0.425 322 E N -0.956 119.319 120.200 0.125 0.000 2.106 322 E HA -0.149 4.201 4.350 0.000 0.000 0.192 322 E C 1.739 178.562 176.600 0.372 0.000 0.984 322 E CA 0.804 57.336 56.400 0.221 0.000 0.806 322 E CB -0.242 29.526 29.700 0.112 0.000 0.750 322 E HN 0.460 nan 8.360 nan 0.000 0.458 323 Y N -0.263 120.223 120.300 0.310 0.000 2.165 323 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 323 Y C 2.221 178.319 175.900 0.330 0.000 1.155 323 Y CA 0.605 58.940 58.100 0.391 0.000 1.164 323 Y CB -1.021 37.626 38.460 0.311 0.000 0.978 323 Y HN 0.051 nan 8.280 nan 0.000 0.513 324 F N -0.985 119.137 119.950 0.286 0.000 2.365 324 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 324 F C 2.148 178.000 175.800 0.086 0.000 1.090 324 F CA 1.241 59.318 58.000 0.128 0.000 1.408 324 F CB -0.311 38.664 39.000 -0.042 0.000 1.060 324 F HN 0.196 nan 8.300 nan 0.000 0.534 325 H N -1.677 117.606 119.070 0.354 0.000 2.553 325 H HA 0.149 4.705 4.556 0.001 0.000 0.265 325 H C 1.931 177.365 175.328 0.178 0.000 0.964 325 H CA 1.461 57.647 56.048 0.230 0.000 1.156 325 H CB -0.167 29.700 29.762 0.176 0.000 1.411 325 H HN 0.278 nan 8.280 nan 0.000 0.558 326 T N -3.636 111.100 114.554 0.305 0.000 2.975 326 T HA 0.142 4.492 4.350 0.000 0.000 0.261 326 T C 0.408 175.077 174.700 -0.052 0.000 0.984 326 T CA -0.194 61.976 62.100 0.115 0.000 0.911 326 T CB 0.220 69.124 68.868 0.061 0.000 1.127 326 T HN -0.074 nan 8.240 nan 0.000 0.514 327 Y N 0.000 120.387 120.300 0.145 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.184 58.100 0.139 0.000 1.940 327 Y CB 0.000 38.528 38.460 0.114 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758