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 2zxk_1_B DATA FIRST_RESID 51 DATA SEQUENCE KFXEFPYVSP TRKQLXVDLX STVENRLQSQ LLPCNLPPDV RNFNNPNGSA DATA SEQUENCE EASLHIRSGD KSSPIDFVIG SWIHCKXXXX XXLNITSISG FLNSSTKAPN DATA SEQUENCE FVVELIQSSS KSLVLILDLP HRKDLVLNPD YLKEYYQDTA LDSHRQSLLK DATA SEQUENCE LPEVNPYVSP SLFVRSAFSP TASXLKIDAE EEDKLEEILR DHVSPAAKEV DATA SEQUENCE LEVWLERCXX XXXXXXXVGE EERXELERRD KSFRRKSIED DLDLQFPRXF DATA SEQUENCE GEEVSSRVVH AIKEAFGV 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.695 176.600 0.158 0.000 0.988 51 K CA 0.000 56.343 56.287 0.092 0.000 0.838 51 K CB 0.000 32.575 32.500 0.125 0.000 1.064 55 F N 0.679 120.275 119.950 -0.591 0.000 2.907 55 F HA -0.173 4.354 4.527 -0.000 0.000 0.244 55 F C -1.982 173.328 175.800 -0.817 0.000 1.007 55 F CA 0.770 58.249 58.000 -0.868 0.000 0.872 55 F CB -1.034 37.683 39.000 -0.470 0.000 0.767 55 F HN 0.188 nan 8.300 nan 0.000 0.837 56 P HA -0.136 nan 4.420 nan 0.000 0.228 56 P C 0.709 177.486 177.300 -0.872 0.000 1.151 56 P CA 1.608 64.200 63.100 -0.847 0.000 0.770 56 P CB -0.001 31.068 31.700 -1.051 0.000 0.786 57 Y N -1.853 118.138 120.300 -0.516 0.000 2.557 57 Y HA 0.179 4.729 4.550 -0.000 0.000 0.247 57 Y C 1.129 176.890 175.900 -0.230 0.000 1.164 57 Y CA -0.704 57.152 58.100 -0.406 0.000 1.218 57 Y CB 0.108 38.199 38.460 -0.615 0.000 1.210 57 Y HN -0.214 nan 8.280 nan 0.000 0.529 58 V N -2.004 117.855 119.914 -0.092 0.000 2.975 58 V HA 0.722 4.842 4.120 -0.000 0.000 0.318 58 V C 0.502 176.554 176.094 -0.070 0.000 1.077 58 V CA -1.080 61.193 62.300 -0.045 0.000 1.000 58 V CB 1.404 33.199 31.823 -0.047 0.000 1.066 58 V HN 0.147 nan 8.190 nan 0.000 0.452 59 S N 1.406 117.075 115.700 -0.051 0.000 2.596 59 S HA 0.337 4.807 4.470 -0.000 0.000 0.260 59 S C -1.528 173.032 174.600 -0.067 0.000 1.336 59 S CA -0.109 58.059 58.200 -0.052 0.000 0.993 59 S CB 0.432 63.611 63.200 -0.035 0.000 0.923 59 S HN 0.732 nan 8.310 nan 0.000 0.567 60 P HA -0.080 nan 4.420 nan 0.000 0.213 60 P C 1.565 178.828 177.300 -0.061 0.000 1.170 60 P CA 1.791 64.856 63.100 -0.058 0.000 0.902 60 P CB -0.523 31.150 31.700 -0.045 0.000 0.789 61 T N -0.840 113.683 114.554 -0.052 0.000 2.778 61 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 61 T C 1.849 176.502 174.700 -0.077 0.000 1.050 61 T CA 1.278 63.346 62.100 -0.053 0.000 1.137 61 T CB -0.488 68.359 68.868 -0.036 0.000 0.860 61 T HN 0.142 nan 8.240 nan 0.000 0.468 62 R N 0.617 121.063 120.500 -0.090 0.000 2.066 62 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 62 R C 2.614 178.773 176.300 -0.234 0.000 1.131 62 R CA 1.316 57.334 56.100 -0.137 0.000 0.955 62 R CB -0.158 30.073 30.300 -0.115 0.000 0.851 62 R HN 0.328 nan 8.270 nan 0.000 0.432 63 K N 0.658 120.940 120.400 -0.196 0.000 2.009 63 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 63 K C 2.264 178.762 176.600 -0.171 0.000 1.049 63 K CA 1.888 58.055 56.287 -0.200 0.000 0.929 63 K CB -0.143 32.323 32.500 -0.056 0.000 0.714 63 K HN 0.073 nan 8.250 nan 0.000 0.440 64 Q N 1.524 121.263 119.800 -0.101 0.000 2.062 64 Q HA -0.210 4.130 4.340 -0.000 0.000 0.209 64 Q C 1.232 177.183 176.000 -0.080 0.000 0.996 64 Q CA 1.342 57.105 55.803 -0.066 0.000 0.859 64 Q CB -0.713 27.996 28.738 -0.048 0.000 0.920 64 Q HN 0.445 nan 8.270 nan 0.000 0.415 68 D N 1.038 121.458 120.400 0.034 0.000 2.116 68 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 68 D C 0.964 177.296 176.300 0.054 0.000 0.998 68 D CA 1.308 55.329 54.000 0.036 0.000 0.836 68 D CB -0.111 40.697 40.800 0.013 0.000 0.951 68 D HN 0.180 nan 8.370 nan 0.000 0.449 72 T N 3.371 117.967 114.554 0.070 0.000 2.674 72 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 72 T C 1.832 176.563 174.700 0.051 0.000 1.039 72 T CA 2.048 64.175 62.100 0.045 0.000 1.150 72 T CB -0.632 68.251 68.868 0.025 0.000 0.864 72 T HN 0.324 nan 8.240 nan 0.000 0.427 73 V N 1.583 121.538 119.914 0.067 0.000 2.252 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 73 V C 2.468 178.624 176.094 0.104 0.000 1.056 73 V CA 1.913 64.269 62.300 0.093 0.000 1.022 73 V CB -0.628 31.268 31.823 0.122 0.000 0.641 73 V HN 0.542 nan 8.190 nan 0.000 0.445 74 E N -0.256 120.015 120.200 0.118 0.000 2.204 74 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 74 E C 1.997 178.646 176.600 0.082 0.000 0.989 74 E CA 1.148 57.618 56.400 0.117 0.000 0.824 74 E CB -0.178 29.610 29.700 0.147 0.000 0.756 74 E HN 0.725 nan 8.360 nan 0.000 0.477 75 N N 0.016 118.756 118.700 0.067 0.000 2.333 75 N HA -0.075 4.665 4.740 -0.000 0.000 0.178 75 N C 1.866 177.394 175.510 0.031 0.000 1.018 75 N CA 0.251 53.329 53.050 0.046 0.000 0.882 75 N CB 0.130 38.642 38.487 0.041 0.000 0.984 75 N HN -0.104 nan 8.380 nan 0.000 0.434 76 R N 1.228 121.744 120.500 0.026 0.000 2.075 76 R HA 0.138 4.478 4.340 -0.000 0.000 0.226 76 R C 1.636 177.936 176.300 -0.002 0.000 1.114 76 R CA 0.924 57.026 56.100 0.004 0.000 0.972 76 R CB -0.140 30.155 30.300 -0.009 0.000 0.869 76 R HN 0.166 nan 8.270 nan 0.000 0.437 77 L N 0.400 121.633 121.223 0.017 0.000 2.418 77 L HA 0.019 4.359 4.340 -0.000 0.000 0.218 77 L C 2.099 178.983 176.870 0.023 0.000 1.125 77 L CA 0.266 55.115 54.840 0.014 0.000 0.835 77 L CB -0.468 41.617 42.059 0.042 0.000 0.953 77 L HN 0.320 nan 8.230 nan 0.000 0.454 78 Q N 0.619 120.439 119.800 0.033 0.000 2.266 78 Q HA -0.386 3.954 4.340 -0.000 0.000 0.222 78 Q C 2.012 178.029 176.000 0.028 0.000 1.078 78 Q CA 2.847 58.671 55.803 0.036 0.000 0.964 78 Q CB -0.417 28.339 28.738 0.030 0.000 1.094 78 Q HN 0.500 nan 8.270 nan 0.000 0.465 79 S N -0.164 115.546 115.700 0.017 0.000 2.527 79 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 79 S C 1.425 176.033 174.600 0.012 0.000 0.985 79 S CA 0.586 58.794 58.200 0.013 0.000 0.921 79 S CB 0.074 63.278 63.200 0.006 0.000 0.772 79 S HN 0.421 nan 8.310 nan 0.000 0.529 80 Q N 0.149 119.957 119.800 0.013 0.000 2.319 80 Q HA 0.235 4.575 4.340 -0.000 0.000 0.202 80 Q C -0.847 175.171 176.000 0.029 0.000 0.896 80 Q CA 0.129 55.940 55.803 0.014 0.000 0.942 80 Q CB 0.227 28.965 28.738 -0.000 0.000 1.083 80 Q HN 0.251 nan 8.270 nan 0.000 0.510 81 L N 1.577 122.822 121.223 0.036 0.000 2.287 81 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 81 L C -0.345 176.543 176.870 0.030 0.000 1.022 81 L CA -0.723 54.143 54.840 0.044 0.000 0.814 81 L CB 0.969 43.062 42.059 0.058 0.000 1.217 81 L HN 0.050 nan 8.230 nan 0.000 0.420 82 L N 5.512 126.748 121.223 0.022 0.000 2.464 82 L HA 0.341 4.681 4.340 -0.000 0.000 0.264 82 L C -1.686 175.184 176.870 0.000 0.000 1.199 82 L CA -1.612 53.234 54.840 0.009 0.000 0.818 82 L CB -0.627 41.434 42.059 0.002 0.000 1.102 82 L HN 0.430 nan 8.230 nan 0.000 0.473 83 P HA 0.004 nan 4.420 nan 0.000 0.271 83 P C -0.404 176.873 177.300 -0.039 0.000 1.233 83 P CA -0.578 62.518 63.100 -0.007 0.000 0.789 83 P CB 0.321 32.023 31.700 0.003 0.000 0.951 84 C N 1.918 121.183 119.300 -0.060 0.000 2.653 84 C HA 0.100 4.560 4.460 -0.000 0.000 0.421 84 C C 1.095 176.047 174.990 -0.063 0.000 1.334 84 C CA 0.212 59.164 59.018 -0.111 0.000 1.885 84 C CB -1.891 25.759 27.740 -0.149 0.000 2.645 84 C HN 0.617 nan 8.230 nan 0.000 0.601 85 N N 4.521 123.179 118.700 -0.071 0.000 2.622 85 N HA 0.265 5.005 4.740 -0.000 0.000 0.304 85 N C -1.285 174.198 175.510 -0.045 0.000 1.844 85 N CA -0.271 52.751 53.050 -0.046 0.000 0.886 85 N CB 0.233 38.695 38.487 -0.041 0.000 1.366 85 N HN 0.659 nan 8.380 nan 0.000 0.491 86 L N 1.660 122.857 121.223 -0.043 0.000 2.309 86 L HA 0.595 4.935 4.340 -0.000 0.000 0.282 86 L C -1.986 174.876 176.870 -0.013 0.000 1.036 86 L CA -1.817 53.004 54.840 -0.031 0.000 0.806 86 L CB 1.068 43.109 42.059 -0.030 0.000 1.220 86 L HN 0.078 nan 8.230 nan 0.000 0.429 87 P HA 0.068 nan 4.420 nan 0.000 0.267 87 P C -2.126 175.180 177.300 0.009 0.000 1.200 87 P CA -1.247 61.848 63.100 -0.008 0.000 0.772 87 P CB 0.006 31.693 31.700 -0.022 0.000 0.855 88 P HA -0.134 nan 4.420 nan 0.000 0.230 88 P C 0.551 177.884 177.300 0.056 0.000 1.158 88 P CA 1.061 64.183 63.100 0.038 0.000 0.769 88 P CB 0.028 31.748 31.700 0.033 0.000 0.807 89 D N -0.527 119.898 120.400 0.043 0.000 2.349 89 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 89 D C 1.374 177.724 176.300 0.085 0.000 1.029 89 D CA 0.168 54.203 54.000 0.059 0.000 0.879 89 D CB -0.486 40.323 40.800 0.016 0.000 0.906 89 D HN 0.072 nan 8.370 nan 0.000 0.528 90 V N -0.044 119.918 119.914 0.081 0.000 3.219 90 V HA 0.103 4.223 4.120 -0.000 0.000 0.240 90 V C 2.470 178.698 176.094 0.224 0.000 1.222 90 V CA 0.041 62.392 62.300 0.085 0.000 1.181 90 V CB 0.064 31.870 31.823 -0.029 0.000 0.941 90 V HN 0.026 nan 8.190 nan 0.000 0.471 91 R N 1.153 121.728 120.500 0.125 0.000 2.103 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 91 R C 0.264 176.604 176.300 0.067 0.000 1.142 91 R CA 1.186 57.341 56.100 0.091 0.000 0.960 91 R CB -0.105 30.239 30.300 0.073 0.000 0.858 91 R HN 0.457 nan 8.270 nan 0.000 0.439 92 N N -0.646 118.118 118.700 0.106 0.000 2.287 92 N HA 0.324 5.064 4.740 -0.000 0.000 0.289 92 N C -1.283 174.305 175.510 0.129 0.000 1.066 92 N CA -0.401 52.633 53.050 -0.028 0.000 0.841 92 N CB 2.367 40.857 38.487 0.005 0.000 1.599 92 N HN -0.071 nan 8.380 nan 0.000 0.476 93 F N -0.843 119.049 119.950 -0.096 0.000 2.741 93 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 93 F C -1.357 174.420 175.800 -0.037 0.000 1.149 93 F CA -1.113 56.836 58.000 -0.085 0.000 0.930 93 F CB 1.374 40.278 39.000 -0.161 0.000 1.312 93 F HN 0.352 nan 8.300 nan 0.000 0.450 94 N N 0.288 119.109 118.700 0.203 0.000 2.610 94 N HA 0.308 5.048 4.740 -0.000 0.000 0.264 94 N C -2.113 173.592 175.510 0.324 0.000 1.348 94 N CA -0.940 52.256 53.050 0.244 0.000 0.819 94 N CB 2.118 40.704 38.487 0.165 0.000 1.521 94 N HN 0.838 nan 8.380 nan 0.000 0.497 95 N N 0.680 119.581 118.700 0.334 0.000 2.458 95 N HA 0.096 4.836 4.740 -0.000 0.000 0.258 95 N C -1.447 174.135 175.510 0.120 0.000 1.219 95 N CA -1.020 52.145 53.050 0.191 0.000 0.902 95 N CB 0.771 39.292 38.487 0.058 0.000 1.076 95 N HN 0.309 nan 8.380 nan 0.000 0.455 96 P HA -0.307 nan 4.420 nan 0.000 0.224 96 P C -0.519 176.813 177.300 0.052 0.000 1.130 96 P CA 1.599 64.737 63.100 0.064 0.000 0.976 96 P CB -0.277 31.451 31.700 0.046 0.000 0.781 97 N N -0.937 117.785 118.700 0.037 0.000 2.515 97 N HA 0.076 4.816 4.740 -0.000 0.000 0.279 97 N C 1.418 176.950 175.510 0.037 0.000 1.164 97 N CA 0.293 53.361 53.050 0.031 0.000 0.982 97 N CB 0.196 38.691 38.487 0.013 0.000 1.170 97 N HN -0.003 nan 8.380 nan 0.000 0.474 98 G N 0.281 109.106 108.800 0.042 0.000 2.564 98 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 98 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 98 G C 1.427 176.349 174.900 0.036 0.000 1.120 98 G CA 1.153 46.288 45.100 0.058 0.000 0.752 98 G HN 0.780 nan 8.290 nan 0.000 0.558 99 S N -0.224 115.473 115.700 -0.005 0.000 2.422 99 S HA 0.023 4.493 4.470 -0.000 0.000 0.241 99 S C 1.049 175.584 174.600 -0.109 0.000 1.076 99 S CA 1.327 59.488 58.200 -0.064 0.000 1.066 99 S CB -0.279 62.870 63.200 -0.086 0.000 0.890 99 S HN 1.432 nan 8.310 nan 0.000 0.465 100 A N 0.214 123.005 122.820 -0.050 0.000 2.491 100 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 100 A C -0.740 176.956 177.584 0.187 0.000 1.047 100 A CA -0.851 51.154 52.037 -0.053 0.000 0.735 100 A CB 1.244 20.009 19.000 -0.392 0.000 1.281 100 A HN 0.291 nan 8.150 nan 0.000 0.398 101 E N 0.394 120.746 120.200 0.254 0.000 2.299 101 E HA 0.802 5.152 4.350 -0.000 0.000 0.265 101 E C -0.512 176.129 176.600 0.068 0.000 0.911 101 E CA -0.989 55.548 56.400 0.229 0.000 0.789 101 E CB 2.579 32.537 29.700 0.430 0.000 1.246 101 E HN 1.114 nan 8.360 nan 0.000 0.427 102 A N 1.010 123.486 122.820 -0.572 0.000 2.589 102 A HA 0.568 4.888 4.320 -0.000 0.000 0.296 102 A C -1.270 175.506 177.584 -1.347 0.000 1.062 102 A CA -0.560 50.873 52.037 -1.007 0.000 0.686 102 A CB 2.144 20.635 19.000 -0.848 0.000 1.282 102 A HN 0.334 nan 8.150 nan 0.000 0.404 103 S N 0.467 115.295 115.700 -1.454 0.000 2.500 103 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 103 S C -0.988 173.421 174.600 -0.317 0.000 1.092 103 S CA -0.430 57.273 58.200 -0.828 0.000 1.030 103 S CB 0.530 63.222 63.200 -0.846 0.000 1.031 103 S HN 0.599 nan 8.310 nan 0.000 0.483 104 L N 3.278 124.453 121.223 -0.080 0.000 2.354 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 104 L C -0.912 175.901 176.870 -0.095 0.000 1.005 104 L CA -0.890 53.943 54.840 -0.010 0.000 0.819 104 L CB 2.026 44.136 42.059 0.086 0.000 1.311 104 L HN 0.743 nan 8.230 nan 0.000 0.423 105 H N 2.695 121.541 119.070 -0.374 0.000 3.172 105 H HA 0.590 5.146 4.556 -0.000 0.000 0.322 105 H C -1.493 173.716 175.328 -0.199 0.000 1.003 105 H CA -0.236 55.548 56.048 -0.439 0.000 1.466 105 H CB 0.976 30.088 29.762 -1.084 0.000 1.673 105 H HN 0.401 nan 8.280 nan 0.000 0.512 106 I N 5.185 125.560 120.570 -0.326 0.000 2.418 106 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 106 I C -0.439 175.553 176.117 -0.209 0.000 1.008 106 I CA -0.854 60.352 61.300 -0.156 0.000 1.104 106 I CB 1.607 39.551 38.000 -0.092 0.000 1.264 106 I HN 0.421 nan 8.210 nan 0.000 0.438 107 R N 3.981 124.431 120.500 -0.083 0.000 2.412 107 R HA 0.361 4.701 4.340 -0.000 0.000 0.304 107 R C -0.722 175.614 176.300 0.060 0.000 1.066 107 R CA -0.489 55.580 56.100 -0.051 0.000 0.923 107 R CB 2.046 32.328 30.300 -0.030 0.000 1.156 107 R HN 0.535 nan 8.270 nan 0.000 0.513 108 S N 0.752 116.473 115.700 0.035 0.000 2.562 108 S HA 0.237 4.707 4.470 -0.000 0.000 0.281 108 S C 0.625 175.270 174.600 0.074 0.000 1.333 108 S CA -0.071 58.173 58.200 0.074 0.000 1.052 108 S CB 0.955 64.162 63.200 0.012 0.000 0.884 108 S HN 0.666 nan 8.310 nan 0.000 0.506 109 G N 2.117 110.978 108.800 0.101 0.000 2.572 109 G HA2 0.370 4.330 3.960 -0.000 0.000 0.261 109 G HA3 0.370 4.330 3.960 -0.000 0.000 0.261 109 G C -0.410 174.519 174.900 0.048 0.000 1.197 109 G CA -0.724 44.418 45.100 0.071 0.000 0.870 109 G HN 0.748 nan 8.290 nan 0.000 0.548 110 D N -0.836 119.583 120.400 0.032 0.000 2.312 110 D HA 0.328 4.967 4.640 -0.000 0.000 0.248 110 D C 1.424 177.738 176.300 0.022 0.000 1.086 110 D CA -0.029 53.985 54.000 0.022 0.000 0.948 110 D CB 0.796 41.605 40.800 0.015 0.000 1.162 110 D HN 0.501 nan 8.370 nan 0.000 0.446 111 K N 0.570 120.981 120.400 0.018 0.000 2.318 111 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 111 K C 1.799 178.408 176.600 0.016 0.000 1.044 111 K CA 2.400 58.697 56.287 0.017 0.000 0.932 111 K CB -1.074 31.433 32.500 0.012 0.000 0.734 111 K HN 0.665 nan 8.250 nan 0.000 0.473 112 S N -0.917 114.790 115.700 0.012 0.000 2.578 112 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 112 S C 1.056 175.658 174.600 0.004 0.000 1.022 112 S CA 0.423 58.628 58.200 0.008 0.000 0.967 112 S CB -0.265 62.938 63.200 0.005 0.000 0.914 112 S HN 0.708 nan 8.310 nan 0.000 0.515 113 S N 2.489 118.192 115.700 0.005 0.000 2.624 113 S HA 0.417 4.887 4.470 -0.000 0.000 0.263 113 S C -1.788 172.810 174.600 -0.003 0.000 1.287 113 S CA -0.938 57.259 58.200 -0.004 0.000 0.990 113 S CB 0.263 63.462 63.200 -0.001 0.000 0.950 113 S HN 0.237 nan 8.310 nan 0.000 0.561 114 P HA 0.231 nan 4.420 nan 0.000 0.245 114 P C -0.305 176.996 177.300 0.002 0.000 1.212 114 P CA 0.187 63.274 63.100 -0.022 0.000 0.774 114 P CB -0.180 31.479 31.700 -0.068 0.000 0.999 115 I N 1.217 121.798 120.570 0.019 0.000 2.331 115 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 115 I C 1.579 177.758 176.117 0.103 0.000 0.998 115 I CA 0.069 61.411 61.300 0.070 0.000 1.267 115 I CB 1.043 39.088 38.000 0.075 0.000 1.386 115 I HN -0.258 nan 8.210 nan 0.000 0.476 116 D N 6.029 126.511 120.400 0.137 0.000 2.202 116 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 116 D C -0.059 176.436 176.300 0.325 0.000 0.967 116 D CA 1.285 55.405 54.000 0.199 0.000 0.871 116 D CB 0.445 41.379 40.800 0.223 0.000 1.020 116 D HN 0.299 nan 8.370 nan 0.000 0.474 117 F N -2.419 117.565 119.950 0.057 0.000 2.842 117 F HA 0.521 5.048 4.527 -0.000 0.000 0.319 117 F C -1.867 174.002 175.800 0.115 0.000 1.159 117 F CA -1.324 56.685 58.000 0.016 0.000 0.902 117 F CB 1.028 39.950 39.000 -0.130 0.000 1.311 117 F HN -0.300 nan 8.300 nan 0.000 0.453 118 V N 2.748 122.794 119.914 0.220 0.000 2.540 118 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 118 V C -0.885 175.366 176.094 0.262 0.000 1.035 118 V CA -0.751 61.649 62.300 0.166 0.000 0.873 118 V CB 1.889 33.821 31.823 0.182 0.000 0.992 118 V HN 0.825 nan 8.190 nan 0.000 0.428 119 I N 3.282 124.015 120.570 0.270 0.000 2.465 119 I HA 0.856 5.026 4.170 -0.000 0.000 0.291 119 I C 0.192 176.471 176.117 0.270 0.000 1.014 119 I CA -0.149 61.328 61.300 0.294 0.000 1.093 119 I CB 1.733 39.994 38.000 0.434 0.000 1.267 119 I HN 0.729 nan 8.210 nan 0.000 0.431 120 G N 4.125 113.033 108.800 0.181 0.000 2.453 120 G HA2 0.719 4.679 3.960 -0.000 0.000 0.323 120 G HA3 0.719 4.679 3.960 -0.000 0.000 0.323 120 G C -1.440 173.637 174.900 0.296 0.000 1.198 120 G CA -0.387 44.866 45.100 0.255 0.000 0.959 120 G HN 0.785 nan 8.290 nan 0.000 0.482 121 S N 0.338 116.438 115.700 0.666 0.000 2.580 121 S HA 0.672 5.142 4.470 -0.000 0.000 0.281 121 S C -1.317 173.688 174.600 0.674 0.000 1.129 121 S CA -1.050 57.523 58.200 0.622 0.000 0.862 121 S CB 0.925 64.328 63.200 0.337 0.000 1.090 121 S HN 1.429 nan 8.310 nan 0.000 0.451 122 W N 1.975 123.568 121.300 0.487 0.000 2.864 122 W HA 0.859 5.519 4.660 -0.000 0.000 0.343 122 W C -1.950 174.737 176.519 0.280 0.000 1.109 122 W CA -1.312 56.251 57.345 0.362 0.000 1.192 122 W CB 0.805 30.488 29.460 0.372 0.000 1.426 122 W HN 0.708 nan 8.180 nan 0.000 0.529 123 I N 1.934 122.902 120.570 0.663 0.000 2.802 123 I HA 0.300 4.470 4.170 -0.000 0.000 0.298 123 I C -1.571 174.867 176.117 0.535 0.000 1.176 123 I CA -0.762 60.828 61.300 0.483 0.000 1.025 123 I CB 2.957 41.177 38.000 0.366 0.000 1.243 123 I HN 0.645 nan 8.210 nan 0.000 0.424 124 H N 4.299 123.535 119.070 0.278 0.000 3.042 124 H HA 0.597 5.153 4.556 -0.000 0.000 0.345 124 H C -1.345 173.940 175.328 -0.071 0.000 1.052 124 H CA -0.614 55.470 56.048 0.060 0.000 1.311 124 H CB 1.598 31.290 29.762 -0.118 0.000 1.810 124 H HN 0.870 nan 8.280 nan 0.000 0.505 125 C N 3.521 122.461 119.300 -0.600 0.000 2.994 125 C HA 0.932 5.392 4.460 -0.000 0.000 0.304 125 C C -0.817 173.867 174.990 -0.510 0.000 1.273 125 C CA -0.585 58.137 59.018 -0.493 0.000 1.537 125 C CB 0.762 28.285 27.740 -0.361 0.000 2.001 125 C HN 1.213 nan 8.230 nan 0.000 0.471 134 N N 5.889 124.659 118.700 0.118 0.000 2.442 134 N HA 0.756 5.496 4.740 -0.000 0.000 0.274 134 N C -1.364 174.259 175.510 0.188 0.000 1.002 134 N CA -0.481 52.699 53.050 0.216 0.000 0.910 134 N CB 1.749 40.362 38.487 0.211 0.000 1.244 134 N HN 0.439 nan 8.380 nan 0.000 0.492 135 I N 1.575 122.300 120.570 0.258 0.000 2.406 135 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 135 I C -0.091 176.230 176.117 0.340 0.000 0.999 135 I CA -0.766 60.682 61.300 0.248 0.000 1.124 135 I CB 1.757 39.902 38.000 0.241 0.000 1.289 135 I HN 0.420 nan 8.210 nan 0.000 0.441 136 T N 1.875 116.592 114.554 0.271 0.000 2.863 136 T HA 0.806 5.155 4.350 -0.000 0.000 0.285 136 T C -0.455 174.389 174.700 0.240 0.000 1.009 136 T CA -0.736 61.555 62.100 0.318 0.000 0.989 136 T CB 1.885 70.846 68.868 0.156 0.000 1.004 136 T HN 0.725 nan 8.240 nan 0.000 0.455 137 S N 1.793 117.683 115.700 0.316 0.000 2.556 137 S HA 0.635 5.104 4.470 -0.000 0.000 0.280 137 S C -1.476 173.319 174.600 0.325 0.000 1.141 137 S CA -1.071 57.284 58.200 0.259 0.000 0.883 137 S CB 0.817 64.165 63.200 0.246 0.000 1.103 137 S HN 0.872 nan 8.310 nan 0.000 0.453 138 I N 2.309 123.031 120.570 0.253 0.000 2.468 138 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 138 I C -0.338 175.900 176.117 0.202 0.000 1.038 138 I CA -0.424 61.055 61.300 0.298 0.000 1.083 138 I CB 2.045 40.262 38.000 0.362 0.000 1.223 138 I HN 0.627 nan 8.210 nan 0.000 0.443 139 S N 3.535 119.364 115.700 0.215 0.000 2.525 139 S HA 0.704 5.174 4.470 -0.000 0.000 0.290 139 S C 0.157 174.774 174.600 0.030 0.000 1.152 139 S CA -0.602 57.656 58.200 0.097 0.000 1.072 139 S CB 1.830 65.240 63.200 0.350 0.000 1.027 139 S HN 0.761 nan 8.310 nan 0.000 0.500 140 G N 1.652 110.280 108.800 -0.285 0.000 2.478 140 G HA2 0.666 4.626 3.960 -0.000 0.000 0.317 140 G HA3 0.666 4.626 3.960 -0.000 0.000 0.317 140 G C -1.324 173.264 174.900 -0.519 0.000 1.259 140 G CA -0.463 44.361 45.100 -0.461 0.000 0.933 140 G HN 0.542 nan 8.290 nan 0.000 0.478 141 F N 2.070 121.817 119.950 -0.339 0.000 2.427 141 F HA 0.433 4.960 4.527 -0.000 0.000 0.348 141 F C 0.457 176.204 175.800 -0.089 0.000 1.125 141 F CA -0.710 57.079 58.000 -0.351 0.000 0.989 141 F CB 1.893 40.309 39.000 -0.973 0.000 1.165 141 F HN 0.088 nan 8.300 nan 0.000 0.442 142 L N 3.416 124.745 121.223 0.177 0.000 2.399 142 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 142 L C 0.061 177.003 176.870 0.121 0.000 1.114 142 L CA -0.893 54.036 54.840 0.149 0.000 0.804 142 L CB 0.892 43.022 42.059 0.119 0.000 1.146 142 L HN 0.623 nan 8.230 nan 0.000 0.451 143 N N -0.499 118.258 118.700 0.095 0.000 2.418 143 N HA 0.126 4.865 4.740 -0.000 0.000 0.283 143 N C 0.612 176.165 175.510 0.071 0.000 1.267 143 N CA -0.600 52.504 53.050 0.090 0.000 0.975 143 N CB 0.224 38.756 38.487 0.076 0.000 1.167 143 N HN 0.444 nan 8.380 nan 0.000 0.581 144 S N -0.714 115.024 115.700 0.064 0.000 2.387 144 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 144 S C 1.663 176.290 174.600 0.046 0.000 1.035 144 S CA 1.503 59.736 58.200 0.054 0.000 1.014 144 S CB -0.936 62.293 63.200 0.047 0.000 0.836 144 S HN 0.791 nan 8.310 nan 0.000 0.466 145 S N 0.314 116.037 115.700 0.039 0.000 2.559 145 S HA -0.043 4.427 4.470 -0.000 0.000 0.250 145 S C 0.620 175.238 174.600 0.030 0.000 0.977 145 S CA 1.016 59.234 58.200 0.030 0.000 0.958 145 S CB -0.439 62.774 63.200 0.021 0.000 0.751 145 S HN 0.456 nan 8.310 nan 0.000 0.534 146 T N 0.448 115.025 114.554 0.038 0.000 2.982 146 T HA 0.405 4.754 4.350 -0.000 0.000 0.321 146 T C -0.053 174.688 174.700 0.068 0.000 1.229 146 T CA -0.766 61.359 62.100 0.042 0.000 1.044 146 T CB 1.656 70.529 68.868 0.008 0.000 1.184 146 T HN 0.324 nan 8.240 nan 0.000 0.477 147 K N 2.669 123.136 120.400 0.111 0.000 2.404 147 K HA 0.553 4.873 4.320 -0.000 0.000 0.194 147 K C 0.725 177.436 176.600 0.185 0.000 1.023 147 K CA -0.297 56.098 56.287 0.179 0.000 1.094 147 K CB 0.244 32.910 32.500 0.276 0.000 0.841 147 K HN 0.504 nan 8.250 nan 0.000 0.523 148 A N 2.629 125.458 122.820 0.015 0.000 2.366 148 A HA 0.366 4.686 4.320 -0.000 0.000 0.249 148 A C -2.441 175.043 177.584 -0.166 0.000 1.084 148 A CA -1.451 50.418 52.037 -0.281 0.000 0.794 148 A CB -0.014 18.860 19.000 -0.210 0.000 1.034 148 A HN 0.173 nan 8.150 nan 0.000 0.491 149 P HA 0.147 nan 4.420 nan 0.000 0.272 149 P C -0.362 177.071 177.300 0.222 0.000 1.223 149 P CA -0.413 62.682 63.100 -0.008 0.000 0.784 149 P CB 0.497 32.167 31.700 -0.050 0.000 0.923 150 N N 1.025 119.766 118.700 0.068 0.000 2.285 150 N HA 0.319 5.059 4.740 -0.000 0.000 0.262 150 N C -0.766 174.521 175.510 -0.372 0.000 1.299 150 N CA 0.171 53.157 53.050 -0.105 0.000 0.930 150 N CB -0.089 38.117 38.487 -0.469 0.000 1.157 150 N HN 0.367 nan 8.380 nan 0.000 0.532 151 F N -0.389 118.966 119.950 -0.992 0.000 2.569 151 F HA 0.559 5.086 4.527 -0.000 0.000 0.312 151 F C -1.357 174.092 175.800 -0.585 0.000 1.109 151 F CA -0.626 56.815 58.000 -0.931 0.000 0.919 151 F CB 1.215 39.257 39.000 -1.597 0.000 1.211 151 F HN 0.059 nan 8.300 nan 0.000 0.446 152 V N 6.533 125.809 119.914 -1.062 0.000 2.668 152 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 152 V C -1.378 174.170 176.094 -0.909 0.000 1.071 152 V CA -0.870 60.999 62.300 -0.719 0.000 0.894 152 V CB 1.646 33.364 31.823 -0.176 0.000 1.008 152 V HN 0.723 nan 8.190 nan 0.000 0.425 153 V N 4.145 123.677 119.914 -0.637 0.000 2.789 153 V HA 0.796 4.915 4.120 -0.000 0.000 0.311 153 V C -0.982 175.059 176.094 -0.089 0.000 1.073 153 V CA -0.087 62.012 62.300 -0.335 0.000 0.921 153 V CB 2.070 33.757 31.823 -0.226 0.000 1.009 153 V HN 1.053 nan 8.190 nan 0.000 0.426 154 E N 4.418 124.586 120.200 -0.052 0.000 2.321 154 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 154 E C -2.280 174.317 176.600 -0.005 0.000 0.910 154 E CA -0.662 55.750 56.400 0.020 0.000 0.770 154 E CB 1.922 31.660 29.700 0.063 0.000 1.225 154 E HN 0.548 nan 8.360 nan 0.000 0.417 155 L N 5.306 126.542 121.223 0.021 0.000 2.343 155 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 155 L C -0.750 176.133 176.870 0.021 0.000 0.996 155 L CA -0.515 54.323 54.840 -0.004 0.000 0.831 155 L CB 1.404 43.457 42.059 -0.011 0.000 1.232 155 L HN 0.494 nan 8.230 nan 0.000 0.413 156 I N 2.601 123.159 120.570 -0.019 0.000 2.460 156 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 156 I C -0.303 175.798 176.117 -0.027 0.000 0.989 156 I CA -0.545 60.749 61.300 -0.010 0.000 1.173 156 I CB 1.657 39.619 38.000 -0.064 0.000 1.338 156 I HN 0.663 nan 8.210 nan 0.000 0.456 157 Q N 3.489 123.292 119.800 0.005 0.000 2.280 157 Q HA 0.344 4.684 4.340 -0.000 0.000 0.259 157 Q C -1.141 174.866 176.000 0.011 0.000 0.964 157 Q CA -0.289 55.514 55.803 0.000 0.000 0.844 157 Q CB 2.134 30.880 28.738 0.013 0.000 1.334 157 Q HN 0.806 nan 8.270 nan 0.000 0.423 158 S N 1.246 116.944 115.700 -0.002 0.000 2.327 158 S HA 0.528 4.998 4.470 -0.000 0.000 0.203 158 S C -0.565 174.035 174.600 -0.001 0.000 1.326 158 S CA 0.123 58.323 58.200 -0.001 0.000 1.248 158 S CB 1.118 64.313 63.200 -0.009 0.000 1.199 158 S HN 0.469 nan 8.310 nan 0.000 0.422 159 S N 1.334 117.036 115.700 0.004 0.000 4.151 159 S HA 0.630 5.100 4.470 -0.000 0.000 0.220 159 S C 0.276 174.882 174.600 0.009 0.000 1.151 159 S CA 0.478 58.680 58.200 0.004 0.000 1.347 159 S CB 0.336 63.536 63.200 0.000 0.000 1.781 159 S HN 1.208 nan 8.310 nan 0.000 0.681 160 S N -0.187 115.516 115.700 0.006 0.000 2.583 160 S HA 0.266 4.736 4.470 -0.000 0.000 0.264 160 S C 0.570 175.171 174.600 0.001 0.000 1.008 160 S CA 0.342 58.546 58.200 0.007 0.000 1.435 160 S CB -0.260 62.946 63.200 0.009 0.000 1.236 160 S HN 0.755 nan 8.310 nan 0.000 0.669 161 K N 0.641 121.040 120.400 -0.000 0.000 2.440 161 K HA 0.441 4.761 4.320 -0.000 0.000 0.207 161 K C -0.275 176.322 176.600 -0.006 0.000 1.112 161 K CA -0.169 56.117 56.287 -0.002 0.000 1.036 161 K CB 0.886 33.385 32.500 -0.001 0.000 0.935 161 K HN 0.123 nan 8.250 nan 0.000 0.564 162 S N 1.433 117.129 115.700 -0.007 0.000 2.500 162 S HA 0.633 5.103 4.470 -0.000 0.000 0.301 162 S C -1.392 173.194 174.600 -0.023 0.000 1.092 162 S CA -0.818 57.374 58.200 -0.013 0.000 1.030 162 S CB 1.797 64.992 63.200 -0.008 0.000 1.031 162 S HN 0.375 nan 8.310 nan 0.000 0.483 163 L N 2.810 124.011 121.223 -0.037 0.000 2.565 163 L HA 0.600 4.940 4.340 -0.000 0.000 0.261 163 L C -1.631 175.183 176.870 -0.093 0.000 0.932 163 L CA -0.679 54.128 54.840 -0.055 0.000 0.878 163 L CB 1.287 43.324 42.059 -0.037 0.000 1.333 163 L HN 0.455 nan 8.230 nan 0.000 0.409 164 V N 4.710 124.531 119.914 -0.156 0.000 2.546 164 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 164 V C -0.213 175.775 176.094 -0.178 0.000 1.050 164 V CA -0.323 61.821 62.300 -0.260 0.000 0.981 164 V CB 1.350 32.837 31.823 -0.560 0.000 0.990 164 V HN 0.591 nan 8.190 nan 0.000 0.474 165 L N 7.179 128.312 121.223 -0.150 0.000 2.376 165 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 165 L C -0.635 176.163 176.870 -0.120 0.000 0.987 165 L CA -0.167 54.610 54.840 -0.105 0.000 0.828 165 L CB 1.465 43.483 42.059 -0.068 0.000 1.249 165 L HN 0.700 nan 8.230 nan 0.000 0.409 166 I N 5.056 125.549 120.570 -0.129 0.000 2.441 166 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 166 I C -2.037 173.962 176.117 -0.197 0.000 0.994 166 I CA -0.717 60.462 61.300 -0.203 0.000 1.144 166 I CB 1.781 39.620 38.000 -0.270 0.000 1.314 166 I HN 0.722 nan 8.210 nan 0.000 0.445 167 L N 6.400 127.486 121.223 -0.228 0.000 2.580 167 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 167 L C -2.207 174.571 176.870 -0.154 0.000 0.955 167 L CA -0.046 54.675 54.840 -0.199 0.000 0.886 167 L CB 1.765 43.751 42.059 -0.121 0.000 1.263 167 L HN 0.852 nan 8.230 nan 0.000 0.406 168 D N 3.505 123.809 120.400 -0.160 0.000 2.685 168 D HA 0.358 4.997 4.640 -0.000 0.000 0.236 168 D C -1.774 174.510 176.300 -0.027 0.000 1.233 168 D CA -0.405 53.598 54.000 0.004 0.000 0.760 168 D CB 1.816 42.710 40.800 0.157 0.000 1.410 168 D HN 0.258 nan 8.370 nan 0.000 0.439 169 L N 3.451 124.756 121.223 0.135 0.000 2.371 169 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 169 L C -2.223 174.777 176.870 0.216 0.000 1.054 169 L CA -1.812 53.109 54.840 0.135 0.000 0.924 169 L CB 0.564 42.738 42.059 0.190 0.000 1.295 169 L HN 0.219 nan 8.230 nan 0.000 0.441 170 P HA 0.058 nan 4.420 nan 0.000 0.265 170 P C -0.673 176.631 177.300 0.007 0.000 1.193 170 P CA -0.094 62.977 63.100 -0.049 0.000 0.765 170 P CB 0.111 31.570 31.700 -0.401 0.000 0.823 171 H N 0.699 119.826 119.070 0.095 0.000 2.815 171 H HA 0.266 4.821 4.556 -0.000 0.000 0.350 171 H C 0.654 175.970 175.328 -0.019 0.000 1.080 171 H CA -0.364 55.804 56.048 0.200 0.000 1.433 171 H CB 0.485 30.328 29.762 0.134 0.000 1.432 171 H HN 0.333 nan 8.280 nan 0.000 0.592 172 R N 1.291 121.816 120.500 0.041 0.000 2.432 172 R HA 0.116 4.456 4.340 -0.000 0.000 0.260 172 R C -0.205 175.962 176.300 -0.223 0.000 0.935 172 R CA -0.155 55.874 56.100 -0.118 0.000 1.080 172 R CB 0.297 30.582 30.300 -0.025 0.000 1.155 172 R HN 0.748 nan 8.270 nan 0.000 0.531 173 K N -0.504 119.638 120.400 -0.430 0.000 2.533 173 K HA 0.192 4.512 4.320 -0.000 0.000 0.272 173 K C -1.437 175.014 176.600 -0.247 0.000 0.985 173 K CA -0.914 55.148 56.287 -0.373 0.000 0.876 173 K CB 1.396 33.639 32.500 -0.428 0.000 1.452 173 K HN -0.271 nan 8.250 nan 0.000 0.439 174 D N 1.738 122.059 120.400 -0.132 0.000 2.434 174 D HA 0.004 4.644 4.640 -0.000 0.000 0.252 174 D C 0.622 176.873 176.300 -0.081 0.000 1.185 174 D CA -0.195 53.768 54.000 -0.061 0.000 0.886 174 D CB 0.870 41.647 40.800 -0.038 0.000 1.148 174 D HN 0.431 nan 8.370 nan 0.000 0.483 175 L N 4.546 125.709 121.223 -0.100 0.000 2.376 175 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 175 L C 2.155 178.996 176.870 -0.049 0.000 1.133 175 L CA 0.627 55.409 54.840 -0.097 0.000 0.816 175 L CB -0.261 41.649 42.059 -0.248 0.000 0.933 175 L HN 0.408 nan 8.230 nan 0.000 0.449 176 V N -1.589 118.297 119.914 -0.047 0.000 2.426 176 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 176 V C 2.303 178.392 176.094 -0.008 0.000 1.036 176 V CA 0.671 62.955 62.300 -0.026 0.000 1.044 176 V CB -0.204 31.602 31.823 -0.028 0.000 0.688 176 V HN 0.255 nan 8.190 nan 0.000 0.462 177 L N 0.487 121.704 121.223 -0.010 0.000 2.013 177 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 177 L C 0.820 177.699 176.870 0.016 0.000 1.073 177 L CA 1.679 56.519 54.840 -0.001 0.000 0.753 177 L CB -0.197 41.857 42.059 -0.009 0.000 0.890 177 L HN 0.475 nan 8.230 nan 0.000 0.432 178 N N 0.021 118.735 118.700 0.023 0.000 3.012 178 N HA 0.159 4.899 4.740 -0.000 0.000 0.270 178 N C -1.925 173.656 175.510 0.119 0.000 1.469 178 N CA -0.942 52.152 53.050 0.074 0.000 0.928 178 N CB 0.947 39.485 38.487 0.084 0.000 1.219 178 N HN 0.219 nan 8.380 nan 0.000 0.492 179 P HA -0.105 nan 4.420 nan 0.000 0.222 179 P C 0.510 177.878 177.300 0.114 0.000 1.147 179 P CA 1.073 64.223 63.100 0.084 0.000 0.790 179 P CB 0.588 32.317 31.700 0.047 0.000 0.780 180 D N -0.971 119.498 120.400 0.115 0.000 2.117 180 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 180 D C 1.983 178.379 176.300 0.160 0.000 0.987 180 D CA 1.021 55.083 54.000 0.104 0.000 0.829 180 D CB -1.171 39.678 40.800 0.082 0.000 0.961 180 D HN 0.183 nan 8.370 nan 0.000 0.460 181 Y N 1.017 121.389 120.300 0.119 0.000 2.081 181 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 181 Y C 2.247 178.331 175.900 0.307 0.000 1.163 181 Y CA 1.260 59.506 58.100 0.242 0.000 1.135 181 Y CB -0.422 38.191 38.460 0.255 0.000 0.970 181 Y HN -0.057 nan 8.280 nan 0.000 0.498 182 L N 1.100 122.579 121.223 0.428 0.000 1.971 182 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 182 L C 2.531 179.575 176.870 0.290 0.000 1.072 182 L CA 2.569 57.626 54.840 0.362 0.000 0.758 182 L CB -1.016 41.142 42.059 0.164 0.000 0.889 182 L HN 0.289 nan 8.230 nan 0.000 0.433 183 K N -0.670 119.817 120.400 0.144 0.000 2.002 183 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 183 K C 2.168 178.758 176.600 -0.016 0.000 1.048 183 K CA 1.966 58.293 56.287 0.067 0.000 0.930 183 K CB -0.342 32.174 32.500 0.027 0.000 0.714 183 K HN 0.537 nan 8.250 nan 0.000 0.438 184 E N -0.621 119.502 120.200 -0.128 0.000 2.049 184 E HA -0.228 4.121 4.350 -0.000 0.000 0.198 184 E C 1.704 178.047 176.600 -0.428 0.000 1.007 184 E CA 1.807 57.987 56.400 -0.366 0.000 0.809 184 E CB -0.116 29.187 29.700 -0.662 0.000 0.749 184 E HN 0.501 nan 8.360 nan 0.000 0.450 185 Y N -2.397 117.759 120.300 -0.240 0.000 2.503 185 Y HA -0.005 4.545 4.550 -0.000 0.000 0.278 185 Y C 1.193 176.743 175.900 -0.583 0.000 1.111 185 Y CA 0.360 58.174 58.100 -0.476 0.000 1.270 185 Y CB 0.405 38.409 38.460 -0.760 0.000 1.063 185 Y HN 0.127 nan 8.280 nan 0.000 0.548 186 Y N -1.152 119.210 120.300 0.104 0.000 2.673 186 Y HA -0.031 4.519 4.550 -0.000 0.000 0.278 186 Y C 2.217 178.150 175.900 0.055 0.000 1.127 186 Y CA -0.063 58.094 58.100 0.096 0.000 1.261 186 Y CB -0.163 38.357 38.460 0.100 0.000 1.412 186 Y HN -0.125 nan 8.280 nan 0.000 0.496 187 Q N 0.533 120.437 119.800 0.172 0.000 1.969 187 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 187 Q C 0.966 176.991 176.000 0.042 0.000 0.978 187 Q CA 1.633 57.490 55.803 0.090 0.000 0.830 187 Q CB -0.521 28.255 28.738 0.063 0.000 0.896 187 Q HN 0.353 nan 8.270 nan 0.000 0.431 188 D N 1.224 121.629 120.400 0.008 0.000 2.265 188 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 188 D C 1.778 178.066 176.300 -0.019 0.000 0.977 188 D CA 1.733 55.720 54.000 -0.022 0.000 0.871 188 D CB -0.178 40.587 40.800 -0.058 0.000 0.925 188 D HN 0.474 nan 8.370 nan 0.000 0.485 189 T N -3.126 111.423 114.554 -0.008 0.000 3.129 189 T HA 0.419 4.769 4.350 -0.000 0.000 0.251 189 T C 1.395 176.118 174.700 0.038 0.000 1.117 189 T CA 0.533 62.639 62.100 0.010 0.000 1.034 189 T CB 0.187 69.057 68.868 0.002 0.000 0.968 189 T HN 0.136 nan 8.240 nan 0.000 0.526 190 A N 0.762 123.598 122.820 0.027 0.000 2.910 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.267 190 A C 1.514 179.099 177.584 0.002 0.000 1.310 190 A CA 1.268 53.305 52.037 -0.000 0.000 0.934 190 A CB -2.708 16.268 19.000 -0.040 0.000 1.057 190 A HN 0.611 nan 8.150 nan 0.000 0.742 191 L N -1.430 119.859 121.223 0.110 0.000 2.197 191 L HA -0.260 4.079 4.340 -0.000 0.000 0.215 191 L C 2.121 179.110 176.870 0.199 0.000 1.095 191 L CA 2.078 57.059 54.840 0.234 0.000 0.764 191 L CB -0.352 41.864 42.059 0.261 0.000 0.897 191 L HN 0.614 nan 8.230 nan 0.000 0.436 192 D N -0.922 119.541 120.400 0.105 0.000 2.269 192 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 192 D C 2.269 178.574 176.300 0.008 0.000 0.963 192 D CA 1.026 55.070 54.000 0.074 0.000 0.864 192 D CB 0.150 40.986 40.800 0.059 0.000 0.936 192 D HN 0.327 nan 8.370 nan 0.000 0.505 193 S N -1.217 114.426 115.700 -0.096 0.000 2.400 193 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 193 S C 1.724 176.228 174.600 -0.159 0.000 1.025 193 S CA 1.194 59.298 58.200 -0.159 0.000 0.993 193 S CB -0.779 62.284 63.200 -0.229 0.000 0.808 193 S HN 0.463 nan 8.310 nan 0.000 0.478 194 H N 2.790 121.890 119.070 0.051 0.000 2.290 194 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 194 H C 2.616 177.969 175.328 0.041 0.000 1.087 194 H CA 2.128 58.207 56.048 0.051 0.000 1.291 194 H CB -0.230 29.567 29.762 0.058 0.000 1.369 194 H HN 0.628 nan 8.280 nan 0.000 0.492 195 R N 1.158 121.745 120.500 0.145 0.000 2.075 195 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 195 R C 2.024 178.352 176.300 0.048 0.000 1.126 195 R CA 1.499 57.648 56.100 0.080 0.000 0.963 195 R CB -0.451 29.884 30.300 0.059 0.000 0.858 195 R HN 0.372 nan 8.270 nan 0.000 0.435 196 Q N 1.071 120.891 119.800 0.034 0.000 2.012 196 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 196 Q C 2.455 178.467 176.000 0.020 0.000 1.009 196 Q CA 2.553 58.366 55.803 0.017 0.000 0.866 196 Q CB -0.321 28.419 28.738 0.004 0.000 0.945 196 Q HN 0.497 nan 8.270 nan 0.000 0.414 197 S N -0.049 115.669 115.700 0.030 0.000 2.359 197 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 197 S C 1.905 176.529 174.600 0.040 0.000 1.035 197 S CA 0.910 59.137 58.200 0.044 0.000 1.018 197 S CB -0.171 63.073 63.200 0.073 0.000 0.876 197 S HN 0.253 nan 8.310 nan 0.000 0.448 198 L N 0.914 122.169 121.223 0.054 0.000 2.079 198 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 198 L C 2.400 179.254 176.870 -0.025 0.000 1.081 198 L CA 1.327 56.177 54.840 0.018 0.000 0.752 198 L CB -1.568 40.516 42.059 0.041 0.000 0.896 198 L HN 0.397 nan 8.230 nan 0.000 0.433 199 L N -0.444 120.775 121.223 -0.006 0.000 2.313 199 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 199 L C 2.256 179.113 176.870 -0.022 0.000 1.119 199 L CA 1.287 56.120 54.840 -0.011 0.000 0.809 199 L CB -0.547 41.513 42.059 0.002 0.000 0.933 199 L HN 0.141 nan 8.230 nan 0.000 0.449 200 K N -0.742 119.643 120.400 -0.025 0.000 2.360 200 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 200 K C 0.303 176.872 176.600 -0.050 0.000 1.046 200 K CA 0.400 56.670 56.287 -0.028 0.000 0.945 200 K CB -0.126 32.362 32.500 -0.018 0.000 0.750 200 K HN 0.247 nan 8.250 nan 0.000 0.464 201 L N 1.578 122.752 121.223 -0.083 0.000 2.305 201 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 201 L C -1.682 175.147 176.870 -0.068 0.000 1.085 201 L CA -1.838 52.936 54.840 -0.111 0.000 0.813 201 L CB 0.857 42.797 42.059 -0.199 0.000 1.157 201 L HN -0.154 nan 8.230 nan 0.000 0.436 202 P HA -0.127 nan 4.420 nan 0.000 0.223 202 P C 0.564 177.847 177.300 -0.029 0.000 1.144 202 P CA 0.961 64.041 63.100 -0.033 0.000 0.783 202 P CB 0.328 32.013 31.700 -0.025 0.000 0.771 203 E N -1.550 118.627 120.200 -0.038 0.000 2.447 203 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 203 E C 0.268 176.854 176.600 -0.024 0.000 1.028 203 E CA 0.206 56.589 56.400 -0.029 0.000 0.876 203 E CB 0.029 29.710 29.700 -0.032 0.000 0.885 203 E HN 0.040 nan 8.360 nan 0.000 0.500 204 V N 2.140 122.036 119.914 -0.030 0.000 2.435 204 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 204 V C -0.262 175.828 176.094 -0.007 0.000 1.030 204 V CA -0.836 61.452 62.300 -0.021 0.000 0.881 204 V CB 1.420 33.224 31.823 -0.033 0.000 0.983 204 V HN 0.162 nan 8.190 nan 0.000 0.445 205 N N 3.767 122.473 118.700 0.010 0.000 2.277 205 N HA 0.452 5.192 4.740 -0.000 0.000 0.286 205 N C -3.056 172.480 175.510 0.043 0.000 1.140 205 N CA -1.439 51.624 53.050 0.021 0.000 0.799 205 N CB 2.735 41.238 38.487 0.027 0.000 1.596 205 N HN 0.246 nan 8.380 nan 0.000 0.473 206 P HA -0.054 nan 4.420 nan 0.000 0.261 206 P C -0.892 176.470 177.300 0.103 0.000 1.173 206 P CA 0.475 63.604 63.100 0.049 0.000 0.760 206 P CB 0.043 31.753 31.700 0.017 0.000 0.783 207 Y N 4.937 125.223 120.300 -0.023 0.000 2.334 207 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 207 Y C -0.501 175.392 175.900 -0.012 0.000 1.130 207 Y CA -0.911 57.180 58.100 -0.016 0.000 1.163 207 Y CB 1.170 39.616 38.460 -0.022 0.000 1.207 207 Y HN 0.234 nan 8.280 nan 0.000 0.471 208 V N 2.998 122.520 119.914 -0.653 0.000 2.483 208 V HA 0.515 4.635 4.120 -0.000 0.000 0.297 208 V C -0.169 175.369 176.094 -0.926 0.000 1.027 208 V CA -0.869 61.090 62.300 -0.569 0.000 0.855 208 V CB 0.934 32.604 31.823 -0.254 0.000 0.995 208 V HN 0.882 nan 8.190 nan 0.000 0.424 209 S N 5.057 120.391 115.700 -0.611 0.000 2.549 209 S HA 0.308 4.778 4.470 -0.000 0.000 0.286 209 S C -1.116 173.393 174.600 -0.150 0.000 1.314 209 S CA -0.278 57.735 58.200 -0.311 0.000 1.062 209 S CB 1.017 64.248 63.200 0.052 0.000 0.865 209 S HN 0.837 nan 8.310 nan 0.000 0.498 210 P HA 0.021 nan 4.420 nan 0.000 0.223 210 P C 0.077 177.397 177.300 0.033 0.000 1.151 210 P CA 0.446 63.543 63.100 -0.006 0.000 0.787 210 P CB 0.128 31.850 31.700 0.037 0.000 0.788 211 S N -0.451 115.292 115.700 0.072 0.000 2.499 211 S HA 0.199 4.669 4.470 -0.000 0.000 0.275 211 S C 1.219 175.887 174.600 0.113 0.000 1.257 211 S CA -0.534 57.729 58.200 0.106 0.000 1.050 211 S CB -0.198 63.091 63.200 0.148 0.000 0.937 211 S HN -0.089 nan 8.310 nan 0.000 0.490 212 L N 4.631 125.917 121.223 0.105 0.000 2.093 212 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 212 L C 1.989 178.925 176.870 0.110 0.000 1.085 212 L CA 1.176 56.068 54.840 0.087 0.000 0.755 212 L CB -0.488 41.612 42.059 0.069 0.000 0.904 212 L HN 0.714 nan 8.230 nan 0.000 0.435 213 F N 1.011 120.981 119.950 0.033 0.000 2.069 213 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 213 F C 2.534 178.369 175.800 0.059 0.000 1.113 213 F CA 2.208 60.230 58.000 0.037 0.000 1.214 213 F CB -0.304 38.702 39.000 0.010 0.000 0.978 213 F HN -0.061 nan 8.300 nan 0.000 0.474 214 V N -0.537 119.550 119.914 0.289 0.000 2.490 214 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 214 V C 2.373 178.579 176.094 0.187 0.000 1.061 214 V CA 1.939 64.373 62.300 0.223 0.000 1.064 214 V CB -0.855 31.172 31.823 0.339 0.000 0.670 214 V HN 0.372 nan 8.190 nan 0.000 0.461 215 R N 0.270 120.866 120.500 0.160 0.000 2.105 215 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 215 R C 2.677 179.019 176.300 0.068 0.000 1.135 215 R CA 1.763 57.950 56.100 0.146 0.000 0.967 215 R CB -0.498 29.840 30.300 0.065 0.000 0.861 215 R HN 0.614 nan 8.270 nan 0.000 0.442 216 S N 0.029 115.687 115.700 -0.071 0.000 2.382 216 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 216 S C 1.776 176.268 174.600 -0.181 0.000 1.027 216 S CA 1.253 59.358 58.200 -0.159 0.000 0.991 216 S CB 0.045 63.038 63.200 -0.344 0.000 0.823 216 S HN 0.483 nan 8.310 nan 0.000 0.469 217 A N -0.079 122.556 122.820 -0.309 0.000 2.169 217 A HA 0.309 4.629 4.320 -0.000 0.000 0.212 217 A C 0.451 177.766 177.584 -0.449 0.000 1.153 217 A CA 0.114 51.887 52.037 -0.439 0.000 0.756 217 A CB -0.221 18.591 19.000 -0.314 0.000 0.813 217 A HN 0.393 nan 8.150 nan 0.000 0.471 218 F N 0.979 120.925 119.950 -0.005 0.000 2.375 218 F HA 0.342 4.869 4.527 -0.000 0.000 0.333 218 F C 1.400 177.283 175.800 0.137 0.000 1.104 218 F CA -0.013 58.009 58.000 0.036 0.000 1.149 218 F CB 1.160 40.181 39.000 0.035 0.000 1.190 218 F HN 0.157 nan 8.300 nan 0.000 0.533 219 S N 2.599 118.527 115.700 0.380 0.000 2.596 219 S HA 0.201 4.671 4.470 -0.000 0.000 0.260 219 S C -1.929 172.670 174.600 -0.001 0.000 1.336 219 S CA -0.993 57.283 58.200 0.128 0.000 0.993 219 S CB 0.844 64.067 63.200 0.039 0.000 0.923 219 S HN 0.423 nan 8.310 nan 0.000 0.567 220 P HA 0.125 nan 4.420 nan 0.000 0.241 220 P C 0.973 178.263 177.300 -0.017 0.000 1.191 220 P CA 0.615 63.658 63.100 -0.095 0.000 0.771 220 P CB -0.318 31.290 31.700 -0.153 0.000 0.929 221 T N -4.330 110.246 114.554 0.036 0.000 3.040 221 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 221 T C 1.008 175.771 174.700 0.105 0.000 1.058 221 T CA -0.192 61.975 62.100 0.113 0.000 0.988 221 T CB -0.576 68.434 68.868 0.237 0.000 0.993 221 T HN 0.061 nan 8.240 nan 0.000 0.519 222 A N 1.941 124.813 122.820 0.086 0.000 2.598 222 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 222 A C 0.723 178.284 177.584 -0.038 0.000 1.032 222 A CA -0.078 51.967 52.037 0.014 0.000 0.760 222 A CB -0.169 18.811 19.000 -0.033 0.000 0.946 222 A HN 0.468 nan 8.150 nan 0.000 0.512 226 K N 2.615 123.038 120.400 0.038 0.000 2.265 226 K HA 0.718 5.038 4.320 -0.000 0.000 0.267 226 K C -1.232 175.363 176.600 -0.008 0.000 0.994 226 K CA -0.349 55.938 56.287 0.000 0.000 0.860 226 K CB 1.137 33.678 32.500 0.067 0.000 1.099 226 K HN 0.479 nan 8.250 nan 0.000 0.448 227 I N 4.027 124.581 120.570 -0.027 0.000 2.321 227 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 227 I C -1.012 175.096 176.117 -0.016 0.000 0.998 227 I CA -0.742 60.546 61.300 -0.021 0.000 1.227 227 I CB 1.559 39.544 38.000 -0.024 0.000 1.368 227 I HN 0.625 nan 8.210 nan 0.000 0.466 228 D N 6.244 126.638 120.400 -0.011 0.000 2.412 228 D HA 0.464 5.104 4.640 -0.000 0.000 0.276 228 D C -0.092 176.203 176.300 -0.007 0.000 1.196 228 D CA -0.287 53.709 54.000 -0.007 0.000 0.905 228 D CB 1.352 42.152 40.800 -0.000 0.000 1.081 228 D HN 0.552 nan 8.370 nan 0.000 0.502 229 A N 1.070 123.886 122.820 -0.008 0.000 2.351 229 A HA 0.542 4.861 4.320 -0.000 0.000 0.257 229 A C 1.674 179.256 177.584 -0.003 0.000 1.087 229 A CA -0.008 52.025 52.037 -0.006 0.000 0.798 229 A CB 0.239 19.236 19.000 -0.005 0.000 1.033 229 A HN 0.511 nan 8.150 nan 0.000 0.488 230 E N 0.557 120.756 120.200 -0.003 0.000 2.012 230 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 230 E C 0.954 177.554 176.600 -0.000 0.000 1.007 230 E CA 2.066 58.465 56.400 -0.001 0.000 0.816 230 E CB -1.081 28.619 29.700 -0.001 0.000 0.762 230 E HN 1.406 nan 8.360 nan 0.000 0.451 231 E N 1.217 121.417 120.200 -0.000 0.000 2.202 231 E HA 0.419 4.769 4.350 -0.000 0.000 0.272 231 E C 0.777 177.377 176.600 0.000 0.000 0.951 231 E CA 0.094 56.495 56.400 0.000 0.000 0.813 231 E CB 1.012 30.712 29.700 0.001 0.000 1.151 231 E HN 0.476 nan 8.360 nan 0.000 0.398 232 E N 0.728 120.928 120.200 -0.000 0.000 2.265 232 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 232 E C 1.461 178.060 176.600 -0.001 0.000 0.996 232 E CA 1.943 58.342 56.400 -0.001 0.000 0.832 232 E CB -1.267 28.432 29.700 -0.001 0.000 0.756 232 E HN 0.771 nan 8.360 nan 0.000 0.491 233 D N 1.785 122.185 120.400 -0.000 0.000 2.092 233 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 233 D C 2.227 178.530 176.300 0.004 0.000 0.994 233 D CA 3.175 57.175 54.000 0.001 0.000 0.828 233 D CB -0.873 39.927 40.800 0.001 0.000 0.963 233 D HN 0.517 nan 8.370 nan 0.000 0.450 234 K N -0.143 120.260 120.400 0.005 0.000 2.442 234 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 234 K C 2.149 178.756 176.600 0.011 0.000 1.042 234 K CA 0.919 57.212 56.287 0.009 0.000 0.958 234 K CB -0.731 31.773 32.500 0.006 0.000 0.766 234 K HN 0.568 nan 8.250 nan 0.000 0.474 235 L N 0.059 121.286 121.223 0.006 0.000 2.072 235 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 235 L C 1.982 178.859 176.870 0.011 0.000 1.079 235 L CA 1.223 56.066 54.840 0.005 0.000 0.752 235 L CB -0.069 41.989 42.059 -0.001 0.000 0.906 235 L HN 0.433 nan 8.230 nan 0.000 0.436 236 E N -0.238 119.966 120.200 0.007 0.000 2.208 236 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 236 E C 1.783 178.393 176.600 0.016 0.000 0.988 236 E CA 0.574 56.976 56.400 0.004 0.000 0.828 236 E CB -0.057 29.641 29.700 -0.004 0.000 0.763 236 E HN 0.521 nan 8.360 nan 0.000 0.478 237 E N 1.251 121.466 120.200 0.026 0.000 2.015 237 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 237 E C 2.245 178.898 176.600 0.088 0.000 0.991 237 E CA 0.758 57.183 56.400 0.043 0.000 0.802 237 E CB -0.126 29.600 29.700 0.042 0.000 0.759 237 E HN 0.219 nan 8.360 nan 0.000 0.447 238 I N 1.217 121.851 120.570 0.107 0.000 2.163 238 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 238 I C 2.818 179.019 176.117 0.141 0.000 1.085 238 I CA 0.904 62.311 61.300 0.179 0.000 1.347 238 I CB -0.361 37.675 38.000 0.061 0.000 1.044 238 I HN 0.155 nan 8.210 nan 0.000 0.408 239 L N 0.440 121.700 121.223 0.062 0.000 1.989 239 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 239 L C 2.909 179.790 176.870 0.019 0.000 1.071 239 L CA 1.592 56.451 54.840 0.031 0.000 0.749 239 L CB -0.382 41.679 42.059 0.003 0.000 0.890 239 L HN 0.212 nan 8.230 nan 0.000 0.431 240 R N -0.225 120.280 120.500 0.009 0.000 2.096 240 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 240 R C 1.237 177.517 176.300 -0.032 0.000 1.127 240 R CA 2.271 58.364 56.100 -0.012 0.000 0.968 240 R CB -0.038 30.253 30.300 -0.014 0.000 0.861 240 R HN 0.421 nan 8.270 nan 0.000 0.440 241 D N -2.542 117.834 120.400 -0.040 0.000 2.392 241 D HA 0.060 4.700 4.640 -0.000 0.000 0.206 241 D C 0.764 176.821 176.300 -0.406 0.000 1.046 241 D CA 0.581 54.464 54.000 -0.194 0.000 0.865 241 D CB 0.552 41.220 40.800 -0.221 0.000 0.969 241 D HN 0.347 nan 8.370 nan 0.000 0.509 242 H N -1.365 117.710 119.070 0.010 0.000 2.326 242 H HA 0.201 4.757 4.556 -0.000 0.000 0.272 242 H C 1.932 177.271 175.328 0.017 0.000 0.949 242 H CA 0.191 56.250 56.048 0.019 0.000 1.175 242 H CB 0.173 29.945 29.762 0.018 0.000 1.462 242 H HN -0.162 nan 8.280 nan 0.000 0.514 243 V N 0.664 120.653 119.914 0.126 0.000 2.255 243 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 243 V C 2.143 178.252 176.094 0.026 0.000 1.051 243 V CA 2.300 64.636 62.300 0.059 0.000 1.018 243 V CB -0.613 31.232 31.823 0.035 0.000 0.641 243 V HN 0.370 nan 8.190 nan 0.000 0.445 244 S N 0.301 116.008 115.700 0.011 0.000 2.353 244 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 244 S C 0.056 174.655 174.600 -0.001 0.000 1.035 244 S CA 2.083 60.282 58.200 -0.002 0.000 1.025 244 S CB -1.559 61.633 63.200 -0.014 0.000 0.902 244 S HN 0.506 nan 8.310 nan 0.000 0.440 245 P HA -0.048 nan 4.420 nan 0.000 0.215 245 P C 1.524 178.823 177.300 -0.001 0.000 1.157 245 P CA 1.586 64.686 63.100 0.000 0.000 0.868 245 P CB -0.209 31.489 31.700 -0.004 0.000 0.788 246 A N 0.199 123.023 122.820 0.005 0.000 1.883 246 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 246 A C 2.389 179.892 177.584 -0.135 0.000 1.186 246 A CA 2.395 54.388 52.037 -0.073 0.000 0.624 246 A CB -1.703 17.306 19.000 0.014 0.000 0.822 246 A HN 0.195 nan 8.150 nan 0.000 0.444 247 A N -0.363 122.437 122.820 -0.033 0.000 1.978 247 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 247 A C 2.101 179.725 177.584 0.066 0.000 1.170 247 A CA 2.003 54.058 52.037 0.031 0.000 0.636 247 A CB -0.373 18.658 19.000 0.051 0.000 0.810 247 A HN 0.609 nan 8.150 nan 0.000 0.448 248 K N -0.727 119.683 120.400 0.017 0.000 2.166 248 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 248 K C 1.850 178.450 176.600 -0.001 0.000 1.052 248 K CA 0.946 57.242 56.287 0.015 0.000 0.969 248 K CB -0.069 32.437 32.500 0.010 0.000 0.761 248 K HN 0.566 nan 8.250 nan 0.000 0.459 249 E N 0.859 121.042 120.200 -0.028 0.000 2.085 249 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 249 E C 1.980 178.556 176.600 -0.040 0.000 0.994 249 E CA 1.246 57.633 56.400 -0.022 0.000 0.801 249 E CB -0.058 29.646 29.700 0.007 0.000 0.743 249 E HN 0.013 nan 8.360 nan 0.000 0.453 250 V N 1.331 121.182 119.914 -0.105 0.000 2.453 250 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 250 V C 2.228 178.428 176.094 0.177 0.000 1.048 250 V CA 1.218 63.528 62.300 0.017 0.000 1.049 250 V CB -0.281 31.553 31.823 0.018 0.000 0.672 250 V HN 0.222 nan 8.190 nan 0.000 0.457 251 L N -0.050 121.248 121.223 0.125 0.000 2.141 251 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 251 L C 2.316 179.174 176.870 -0.020 0.000 1.094 251 L CA 1.925 56.674 54.840 -0.151 0.000 0.763 251 L CB -0.750 41.133 42.059 -0.292 0.000 0.908 251 L HN 0.215 nan 8.230 nan 0.000 0.437 252 E N -0.395 119.814 120.200 0.015 0.000 2.106 252 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 252 E C 2.232 178.855 176.600 0.039 0.000 0.984 252 E CA 1.408 57.819 56.400 0.018 0.000 0.806 252 E CB -0.210 29.502 29.700 0.020 0.000 0.750 252 E HN 0.429 nan 8.360 nan 0.000 0.458 253 V N -0.057 119.904 119.914 0.078 0.000 2.490 253 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 253 V C 1.985 178.151 176.094 0.120 0.000 1.061 253 V CA 1.587 63.941 62.300 0.090 0.000 1.064 253 V CB -0.539 31.352 31.823 0.114 0.000 0.670 253 V HN 0.364 nan 8.190 nan 0.000 0.461 254 W N 0.171 121.440 121.300 -0.050 0.000 2.418 254 W HA -0.041 4.619 4.660 -0.000 0.000 0.292 254 W C 1.992 178.454 176.519 -0.096 0.000 1.213 254 W CA 1.344 58.645 57.345 -0.074 0.000 1.283 254 W CB -0.038 29.350 29.460 -0.120 0.000 1.119 254 W HN 0.153 nan 8.180 nan 0.000 0.542 255 L N -0.333 120.830 121.223 -0.100 0.000 2.200 255 L HA 0.011 4.351 4.340 -0.000 0.000 0.200 255 L C 1.740 178.491 176.870 -0.199 0.000 1.072 255 L CA 0.767 55.457 54.840 -0.251 0.000 0.787 255 L CB -0.733 41.263 42.059 -0.104 0.000 0.957 255 L HN -0.320 nan 8.230 nan 0.000 0.459 256 E N 1.258 121.396 120.200 -0.102 0.000 2.322 256 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 256 E C 0.287 176.840 176.600 -0.078 0.000 1.198 256 E CA 0.083 56.436 56.400 -0.079 0.000 1.132 256 E CB -0.229 29.446 29.700 -0.041 0.000 1.213 256 E HN 0.110 nan 8.360 nan 0.000 0.450 257 R N 1.124 121.549 120.500 -0.124 0.000 3.266 257 R HA 0.161 4.501 4.340 -0.000 0.000 0.224 257 R C -0.970 175.260 176.300 -0.117 0.000 1.525 257 R CA 0.104 56.144 56.100 -0.101 0.000 1.364 257 R CB -0.982 29.235 30.300 -0.138 0.000 1.276 257 R HN 0.096 nan 8.270 nan 0.000 0.660 269 G N -1.112 107.709 108.800 0.036 0.000 3.119 269 G HA2 0.453 4.413 3.960 -0.000 0.000 0.206 269 G HA3 0.453 4.413 3.960 -0.000 0.000 0.206 269 G C 0.336 175.254 174.900 0.031 0.000 1.313 269 G CA 0.613 45.731 45.100 0.030 0.000 1.010 269 G HN -0.024 nan 8.290 nan 0.000 0.578 270 E N -0.679 119.537 120.200 0.026 0.000 2.076 270 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 270 E C 1.992 178.606 176.600 0.025 0.000 0.979 270 E CA 0.693 57.107 56.400 0.024 0.000 0.807 270 E CB 0.142 29.854 29.700 0.020 0.000 0.761 270 E HN 0.373 nan 8.360 nan 0.000 0.454 271 E N 0.737 120.951 120.200 0.023 0.000 2.299 271 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 271 E C 1.742 178.357 176.600 0.024 0.000 0.998 271 E CA 0.204 56.617 56.400 0.022 0.000 0.851 271 E CB -0.016 29.696 29.700 0.019 0.000 0.795 271 E HN 0.356 nan 8.360 nan 0.000 0.492 272 E N 0.589 120.805 120.200 0.028 0.000 2.147 272 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 272 E C 1.324 177.944 176.600 0.033 0.000 1.005 272 E CA 1.247 57.667 56.400 0.032 0.000 0.810 272 E CB 0.112 29.837 29.700 0.043 0.000 0.736 272 E HN 0.110 nan 8.360 nan 0.000 0.460 276 L N 1.984 123.220 121.223 0.022 0.000 2.123 276 L HA -0.301 4.039 4.340 -0.000 0.000 0.217 276 L C 2.424 179.323 176.870 0.048 0.000 1.081 276 L CA 2.005 56.862 54.840 0.028 0.000 0.772 276 L CB -0.388 41.694 42.059 0.037 0.000 0.890 276 L HN 0.254 nan 8.230 nan 0.000 0.437 277 E N 0.265 120.495 120.200 0.050 0.000 2.001 277 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 277 E C 2.263 178.905 176.600 0.070 0.000 0.994 277 E CA 1.455 57.891 56.400 0.060 0.000 0.815 277 E CB -0.007 29.721 29.700 0.048 0.000 0.770 277 E HN 0.437 nan 8.360 nan 0.000 0.453 278 R N 0.353 120.888 120.500 0.058 0.000 2.189 278 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 278 R C 2.386 178.735 176.300 0.081 0.000 1.092 278 R CA 1.170 57.307 56.100 0.063 0.000 0.989 278 R CB -0.350 29.978 30.300 0.047 0.000 0.876 278 R HN 0.036 nan 8.270 nan 0.000 0.457 279 R N 1.265 121.809 120.500 0.073 0.000 2.070 279 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 279 R C 1.319 177.701 176.300 0.136 0.000 1.137 279 R CA 2.054 58.205 56.100 0.085 0.000 0.945 279 R CB -0.193 30.128 30.300 0.035 0.000 0.845 279 R HN 0.166 nan 8.270 nan 0.000 0.430 280 D N 0.129 120.605 120.400 0.126 0.000 2.149 280 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 280 D C 2.046 178.507 176.300 0.269 0.000 0.990 280 D CA 2.086 56.204 54.000 0.196 0.000 0.839 280 D CB -0.073 40.828 40.800 0.169 0.000 0.948 280 D HN 0.434 nan 8.370 nan 0.000 0.460 281 K N 0.513 121.025 120.400 0.186 0.000 2.167 281 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 281 K C 2.157 178.848 176.600 0.151 0.000 1.052 281 K CA 1.363 57.745 56.287 0.158 0.000 0.956 281 K CB -0.851 31.706 32.500 0.094 0.000 0.735 281 K HN 0.143 nan 8.250 nan 0.000 0.451 282 S N -0.583 115.217 115.700 0.166 0.000 2.371 282 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 282 S C 1.849 176.572 174.600 0.205 0.000 1.029 282 S CA 1.362 59.651 58.200 0.148 0.000 0.978 282 S CB -0.481 62.812 63.200 0.155 0.000 0.833 282 S HN 0.579 nan 8.310 nan 0.000 0.466 283 F N 2.316 122.390 119.950 0.206 0.000 2.069 283 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 283 F C 2.411 178.313 175.800 0.170 0.000 1.113 283 F CA 1.875 60.062 58.000 0.310 0.000 1.214 283 F CB -0.386 38.775 39.000 0.268 0.000 0.978 283 F HN 0.116 nan 8.300 nan 0.000 0.474 284 R N 0.005 120.666 120.500 0.269 0.000 2.103 284 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 284 R C 2.638 178.870 176.300 -0.113 0.000 1.142 284 R CA 2.175 58.371 56.100 0.160 0.000 0.960 284 R CB -0.730 29.806 30.300 0.393 0.000 0.858 284 R HN 0.400 nan 8.270 nan 0.000 0.439 285 R N 1.564 122.007 120.500 -0.095 0.000 2.062 285 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 285 R C 2.097 178.224 176.300 -0.289 0.000 1.136 285 R CA 1.366 57.368 56.100 -0.163 0.000 0.948 285 R CB -0.866 29.374 30.300 -0.100 0.000 0.845 285 R HN 0.031 nan 8.270 nan 0.000 0.430 286 K N 0.584 120.750 120.400 -0.389 0.000 2.057 286 K HA -0.069 4.250 4.320 -0.000 0.000 0.207 286 K C 2.241 178.451 176.600 -0.651 0.000 1.049 286 K CA 1.744 57.667 56.287 -0.607 0.000 0.931 286 K CB -0.595 31.274 32.500 -1.051 0.000 0.714 286 K HN 0.453 nan 8.250 nan 0.000 0.440 287 S N 0.288 115.564 115.700 -0.707 0.000 2.603 287 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 287 S C 1.513 175.859 174.600 -0.424 0.000 0.972 287 S CA 0.367 58.206 58.200 -0.603 0.000 0.935 287 S CB 0.042 62.717 63.200 -0.875 0.000 0.769 287 S HN 0.085 nan 8.310 nan 0.000 0.536 288 I N 1.053 121.373 120.570 -0.417 0.000 3.445 288 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 288 I C 1.990 177.925 176.117 -0.303 0.000 1.198 288 I CA 0.293 61.355 61.300 -0.398 0.000 1.417 288 I CB -0.371 37.342 38.000 -0.479 0.000 1.205 288 I HN 0.251 nan 8.210 nan 0.000 0.448 289 E N 0.625 120.665 120.200 -0.266 0.000 2.007 289 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 289 E C 1.483 177.984 176.600 -0.166 0.000 0.999 289 E CA 1.670 57.952 56.400 -0.197 0.000 0.811 289 E CB -0.325 29.264 29.700 -0.184 0.000 0.762 289 E HN 0.322 nan 8.360 nan 0.000 0.450 290 D N 0.666 120.953 120.400 -0.189 0.000 2.345 290 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 290 D C 1.399 177.651 176.300 -0.081 0.000 1.024 290 D CA 1.875 55.796 54.000 -0.132 0.000 0.893 290 D CB -0.187 40.520 40.800 -0.156 0.000 0.907 290 D HN 0.168 nan 8.370 nan 0.000 0.452 291 D N -1.329 119.000 120.400 -0.118 0.000 2.634 291 D HA 0.141 4.781 4.640 -0.000 0.000 0.262 291 D C 2.125 178.375 176.300 -0.084 0.000 1.354 291 D CA 0.148 54.097 54.000 -0.084 0.000 1.028 291 D CB -0.281 40.426 40.800 -0.155 0.000 1.061 291 D HN 0.100 nan 8.370 nan 0.000 0.387 292 L N 0.871 121.962 121.223 -0.219 0.000 2.492 292 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 292 L C 1.352 178.174 176.870 -0.080 0.000 1.132 292 L CA 0.574 55.262 54.840 -0.253 0.000 0.850 292 L CB -0.127 41.625 42.059 -0.512 0.000 0.966 292 L HN -0.070 nan 8.230 nan 0.000 0.454 293 D N 0.896 121.245 120.400 -0.085 0.000 2.162 293 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 293 D C 2.264 178.567 176.300 0.004 0.000 0.967 293 D CA 1.589 55.563 54.000 -0.044 0.000 0.840 293 D CB 0.263 41.020 40.800 -0.072 0.000 0.972 293 D HN 0.308 nan 8.370 nan 0.000 0.482 294 L N 0.359 121.590 121.223 0.013 0.000 2.276 294 L HA 0.216 4.556 4.340 -0.000 0.000 0.194 294 L C 2.752 179.673 176.870 0.085 0.000 1.099 294 L CA 1.492 56.353 54.840 0.035 0.000 0.800 294 L CB -1.825 40.244 42.059 0.016 0.000 0.994 294 L HN 0.157 nan 8.230 nan 0.000 0.475 295 Q N -1.208 118.664 119.800 0.119 0.000 2.124 295 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 295 Q C 2.098 178.262 176.000 0.274 0.000 0.977 295 Q CA 1.843 57.749 55.803 0.172 0.000 0.850 295 Q CB -1.203 27.651 28.738 0.194 0.000 0.901 295 Q HN 0.833 nan 8.270 nan 0.000 0.429 296 F N 0.259 120.270 119.950 0.101 0.000 2.128 296 F HA -0.040 4.486 4.527 -0.000 0.000 0.295 296 F C -0.296 175.629 175.800 0.209 0.000 1.100 296 F CA 1.271 59.414 58.000 0.239 0.000 1.260 296 F CB -0.342 38.796 39.000 0.230 0.000 1.009 296 F HN 0.267 nan 8.300 nan 0.000 0.476 297 P HA -0.134 nan 4.420 nan 0.000 0.216 297 P C 0.660 178.000 177.300 0.066 0.000 1.150 297 P CA 1.599 64.785 63.100 0.143 0.000 0.837 297 P CB -0.154 31.603 31.700 0.095 0.000 0.786 301 G N 1.357 110.227 108.800 0.116 0.000 2.788 301 G HA2 0.273 4.233 3.960 -0.000 0.000 0.686 301 G HA3 0.273 4.233 3.960 -0.000 0.000 0.686 301 G C 0.303 175.252 174.900 0.081 0.000 1.147 301 G CA 0.196 45.342 45.100 0.076 0.000 0.755 301 G HN 0.508 nan 8.290 nan 0.000 0.634 302 E N 0.313 120.544 120.200 0.051 0.000 2.197 302 E HA -0.276 4.074 4.350 -0.000 0.000 0.205 302 E C 2.034 178.653 176.600 0.031 0.000 1.029 302 E CA 2.541 58.966 56.400 0.041 0.000 0.828 302 E CB -0.386 29.328 29.700 0.023 0.000 0.737 302 E HN 0.955 nan 8.360 nan 0.000 0.464 303 E N -0.665 119.549 120.200 0.023 0.000 2.021 303 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 303 E C 2.367 178.954 176.600 -0.021 0.000 0.980 303 E CA 0.935 57.334 56.400 0.000 0.000 0.803 303 E CB -0.032 29.667 29.700 -0.001 0.000 0.766 303 E HN 0.382 nan 8.360 nan 0.000 0.449 304 V N 1.830 121.737 119.914 -0.012 0.000 2.220 304 V HA -0.362 3.757 4.120 -0.000 0.000 0.250 304 V C 2.492 178.500 176.094 -0.143 0.000 1.056 304 V CA 2.337 64.586 62.300 -0.084 0.000 1.016 304 V CB -0.997 30.808 31.823 -0.029 0.000 0.639 304 V HN 0.415 nan 8.190 nan 0.000 0.446 305 S N 1.011 116.695 115.700 -0.027 0.000 2.441 305 S HA -0.281 4.189 4.470 -0.000 0.000 0.242 305 S C 2.033 176.626 174.600 -0.012 0.000 1.018 305 S CA 1.815 60.046 58.200 0.052 0.000 0.988 305 S CB -0.888 62.441 63.200 0.215 0.000 0.778 305 S HN 0.826 nan 8.310 nan 0.000 0.498 306 S N 3.670 119.349 115.700 -0.035 0.000 2.355 306 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 306 S C 2.079 176.646 174.600 -0.056 0.000 1.031 306 S CA 0.764 58.942 58.200 -0.038 0.000 0.993 306 S CB -0.538 62.641 63.200 -0.035 0.000 0.859 306 S HN 0.838 nan 8.310 nan 0.000 0.453 307 R N 1.540 121.976 120.500 -0.107 0.000 2.093 307 R HA 0.094 4.434 4.340 -0.000 0.000 0.224 307 R C 2.368 178.598 176.300 -0.117 0.000 1.101 307 R CA 1.302 57.330 56.100 -0.119 0.000 0.979 307 R CB -1.230 28.978 30.300 -0.155 0.000 0.877 307 R HN 0.496 nan 8.270 nan 0.000 0.441 308 V N -0.936 118.837 119.914 -0.235 0.000 2.667 308 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 308 V C 2.183 178.167 176.094 -0.183 0.000 1.065 308 V CA 1.228 63.360 62.300 -0.279 0.000 1.083 308 V CB -0.261 31.206 31.823 -0.592 0.000 0.692 308 V HN 0.198 nan 8.190 nan 0.000 0.468 309 V N 0.496 120.321 119.914 -0.148 0.000 2.453 309 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 309 V C 2.540 178.559 176.094 -0.124 0.000 1.048 309 V CA 2.523 64.725 62.300 -0.164 0.000 1.049 309 V CB -0.637 31.107 31.823 -0.132 0.000 0.672 309 V HN 0.828 nan 8.190 nan 0.000 0.457 310 H N 0.604 119.584 119.070 -0.149 0.000 2.253 310 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 310 H C 2.212 177.461 175.328 -0.132 0.000 1.074 310 H CA 2.698 58.670 56.048 -0.127 0.000 1.263 310 H CB -0.440 29.256 29.762 -0.109 0.000 1.363 310 H HN 0.466 nan 8.280 nan 0.000 0.489 311 A N 1.277 124.105 122.820 0.013 0.000 1.859 311 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 311 A C 2.435 179.943 177.584 -0.127 0.000 1.198 311 A CA 2.038 54.042 52.037 -0.055 0.000 0.629 311 A CB -0.866 18.105 19.000 -0.049 0.000 0.830 311 A HN 0.494 nan 8.150 nan 0.000 0.446 312 I N 0.201 120.687 120.570 -0.139 0.000 2.091 312 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 312 I C 3.061 179.084 176.117 -0.157 0.000 1.061 312 I CA 2.429 63.640 61.300 -0.149 0.000 1.317 312 I CB -1.735 36.091 38.000 -0.290 0.000 1.031 312 I HN 0.524 nan 8.210 nan 0.000 0.401 313 K N 0.783 121.041 120.400 -0.238 0.000 2.113 313 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 313 K C 2.243 178.721 176.600 -0.202 0.000 1.047 313 K CA 2.104 58.257 56.287 -0.223 0.000 0.928 313 K CB -1.638 30.715 32.500 -0.244 0.000 0.716 313 K HN 0.620 nan 8.250 nan 0.000 0.446 314 E N 0.303 120.347 120.200 -0.260 0.000 2.047 314 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 314 E C 2.535 178.993 176.600 -0.235 0.000 0.987 314 E CA 1.585 57.836 56.400 -0.249 0.000 0.799 314 E CB -0.979 28.565 29.700 -0.260 0.000 0.752 314 E HN 0.869 nan 8.360 nan 0.000 0.449 315 A N -0.302 122.352 122.820 -0.277 0.000 1.902 315 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 315 A C 2.128 179.216 177.584 -0.828 0.000 1.181 315 A CA 1.559 53.270 52.037 -0.543 0.000 0.623 315 A CB -0.569 18.076 19.000 -0.591 0.000 0.818 315 A HN 0.454 nan 8.150 nan 0.000 0.443 316 F N -0.566 118.981 119.950 -0.671 0.000 2.407 316 F HA 0.254 4.781 4.527 -0.000 0.000 0.299 316 F C 1.849 177.520 175.800 -0.216 0.000 1.097 316 F CA 0.823 58.554 58.000 -0.447 0.000 1.422 316 F CB -0.258 38.577 39.000 -0.275 0.000 1.067 316 F HN 0.395 nan 8.300 nan 0.000 0.539 317 G N 0.839 109.592 108.800 -0.079 0.000 2.255 317 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.239 317 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.239 317 G C -0.224 174.658 174.900 -0.030 0.000 1.083 317 G CA 0.003 45.071 45.100 -0.054 0.000 0.826 317 G HN 0.598 nan 8.290 nan 0.000 0.493 318 V N 0.000 119.877 119.914 -0.061 0.000 2.409 318 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 318 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 318 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556