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 2go5_1_2 DATA FIRST_RESID 63 DATA SEQUENCE RAVLFVGLCD SGKTLLFVRL LTGQYRDTQT SITDSSAIYK VNNNRGNSLT DATA SEQUENCE LIDLPGHESL RFQLLDRFKS SARAVVFVVD SAAFQREVKD VAEFLYQVLI DATA SEQUENCE DSMALKNSPS LLIACNKQDI AMAKSAKLIQ QQLEKELNTL RVTRSXXXXX DATA SEQUENCE XXXXXXXPAQ LGKKGKEFEF SQLPLKVEFL ECSAKXXXXX XXSADIQDLE DATA SEQUENCE KWLAKIA 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 63 R HA 0.000 nan 4.340 nan 0.000 0.208 63 R C 0.000 176.333 176.300 0.055 0.000 0.893 63 R CA 0.000 56.125 56.100 0.041 0.000 0.921 63 R CB 0.000 30.320 30.300 0.033 0.000 0.687 64 A N 1.054 123.912 122.820 0.063 0.000 2.316 64 A HA 0.598 4.918 4.320 -0.000 0.000 0.284 64 A C -0.415 177.210 177.584 0.067 0.000 1.115 64 A CA -0.351 51.728 52.037 0.071 0.000 0.812 64 A CB 0.831 19.872 19.000 0.069 0.000 1.064 64 A HN 0.237 nan 8.150 nan 0.000 0.489 65 V N 3.760 123.729 119.914 0.092 0.000 2.378 65 V HA 0.282 4.402 4.120 -0.000 0.000 0.288 65 V C -0.271 175.869 176.094 0.076 0.000 1.016 65 V CA -0.224 62.118 62.300 0.071 0.000 0.840 65 V CB 0.998 32.886 31.823 0.109 0.000 0.994 65 V HN 0.724 nan 8.190 nan 0.000 0.431 66 L N 5.138 126.360 121.223 -0.002 0.000 2.276 66 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 66 L C -0.769 176.040 176.870 -0.101 0.000 1.061 66 L CA -0.143 54.705 54.840 0.012 0.000 0.807 66 L CB 0.716 42.791 42.059 0.027 0.000 1.177 66 L HN 0.429 nan 8.230 nan 0.000 0.429 67 F N 3.295 123.205 119.950 -0.068 0.000 2.404 67 F HA 0.531 5.058 4.527 -0.000 0.000 0.354 67 F C 0.321 176.043 175.800 -0.130 0.000 1.122 67 F CA -0.660 57.283 58.000 -0.095 0.000 1.080 67 F CB 1.687 40.630 39.000 -0.095 0.000 1.131 67 F HN 0.174 nan 8.300 nan 0.000 0.471 68 V N 0.509 120.370 119.914 -0.088 0.000 3.130 68 V HA 1.109 5.229 4.120 -0.000 0.000 0.310 68 V C -0.329 175.495 176.094 -0.449 0.000 1.158 68 V CA -0.762 61.449 62.300 -0.147 0.000 1.029 68 V CB 1.478 33.230 31.823 -0.120 0.000 1.057 68 V HN 1.099 nan 8.190 nan 0.000 0.436 69 G N 0.557 109.196 108.800 -0.268 0.000 2.350 69 G HA2 0.355 4.315 3.960 -0.000 0.000 0.304 69 G HA3 0.355 4.315 3.960 -0.000 0.000 0.304 69 G C -1.288 173.600 174.900 -0.019 0.000 1.421 69 G CA -0.729 44.086 45.100 -0.476 0.000 0.934 69 G HN 1.062 nan 8.290 nan 0.000 0.632 70 L N -0.297 120.945 121.223 0.031 0.000 2.479 70 L HA 0.246 4.586 4.340 -0.000 0.000 0.270 70 L C 1.319 178.171 176.870 -0.029 0.000 1.236 70 L CA -0.513 54.334 54.840 0.010 0.000 0.823 70 L CB 0.185 42.285 42.059 0.069 0.000 1.098 70 L HN 0.657 nan 8.230 nan 0.000 0.500 71 C N 1.304 120.577 119.300 -0.045 0.000 2.665 71 C HA -0.051 4.409 4.460 -0.000 0.000 0.416 71 C C 1.033 176.023 174.990 0.000 0.000 1.305 71 C CA -0.043 58.963 59.018 -0.021 0.000 1.903 71 C CB -0.674 27.066 27.740 -0.001 0.000 2.704 71 C HN 0.988 nan 8.230 nan 0.000 0.629 72 D N 0.512 120.913 120.400 0.002 0.000 3.079 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.214 72 D C 1.380 177.694 176.300 0.023 0.000 1.145 72 D CA 1.553 55.562 54.000 0.014 0.000 0.958 72 D CB -1.447 39.368 40.800 0.024 0.000 1.117 72 D HN 0.822 nan 8.370 nan 0.000 0.416 73 S N -0.697 115.011 115.700 0.014 0.000 2.461 73 S HA 0.258 4.728 4.470 -0.000 0.000 0.228 73 S C 1.754 176.368 174.600 0.023 0.000 1.005 73 S CA 1.266 59.482 58.200 0.026 0.000 0.942 73 S CB 0.824 64.028 63.200 0.006 0.000 0.776 73 S HN 0.937 nan 8.310 nan 0.000 0.514 74 G N 1.079 109.884 108.800 0.010 0.000 2.145 74 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.145 74 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.145 74 G C 0.582 175.480 174.900 -0.003 0.000 1.017 74 G CA 0.116 45.223 45.100 0.012 0.000 0.682 74 G HN 0.440 nan 8.290 nan 0.000 0.504 75 K N -0.193 120.196 120.400 -0.019 0.000 2.032 75 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 75 K C 2.545 179.074 176.600 -0.117 0.000 1.048 75 K CA 1.969 58.235 56.287 -0.035 0.000 0.927 75 K CB -0.289 32.187 32.500 -0.041 0.000 0.712 75 K HN 0.308 nan 8.250 nan 0.000 0.441 76 T N 1.748 116.233 114.554 -0.115 0.000 2.821 76 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 76 T C 1.706 176.390 174.700 -0.025 0.000 1.046 76 T CA 0.837 62.870 62.100 -0.111 0.000 1.139 76 T CB -0.154 68.646 68.868 -0.113 0.000 0.871 76 T HN 0.041 nan 8.240 nan 0.000 0.454 77 L N 0.869 122.068 121.223 -0.041 0.000 2.093 77 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 77 L C 2.103 178.955 176.870 -0.031 0.000 1.085 77 L CA 1.415 56.231 54.840 -0.040 0.000 0.755 77 L CB -0.739 41.313 42.059 -0.012 0.000 0.904 77 L HN 0.248 nan 8.230 nan 0.000 0.435 78 L N -1.876 119.325 121.223 -0.037 0.000 2.017 78 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 78 L C 2.468 179.249 176.870 -0.149 0.000 1.073 78 L CA 1.555 56.358 54.840 -0.060 0.000 0.745 78 L CB -0.684 41.361 42.059 -0.025 0.000 0.894 78 L HN 0.299 nan 8.230 nan 0.000 0.432 79 F N 0.278 119.967 119.950 -0.436 0.000 2.091 79 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 79 F C 2.235 177.867 175.800 -0.281 0.000 1.103 79 F CA 1.770 59.463 58.000 -0.512 0.000 1.228 79 F CB -0.317 38.382 39.000 -0.502 0.000 0.984 79 F HN -0.245 nan 8.300 nan 0.000 0.477 80 V N 0.369 120.226 119.914 -0.095 0.000 2.307 80 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 80 V C 2.506 178.509 176.094 -0.151 0.000 1.045 80 V CA 2.237 64.443 62.300 -0.157 0.000 1.024 80 V CB -0.721 31.050 31.823 -0.087 0.000 0.651 80 V HN 0.226 nan 8.190 nan 0.000 0.449 81 R N -0.190 120.252 120.500 -0.096 0.000 2.105 81 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 81 R C 2.087 178.353 176.300 -0.055 0.000 1.135 81 R CA 1.597 57.668 56.100 -0.049 0.000 0.967 81 R CB -0.491 29.802 30.300 -0.013 0.000 0.861 81 R HN 0.474 nan 8.270 nan 0.000 0.442 82 L N -0.569 120.581 121.223 -0.122 0.000 2.156 82 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 82 L C 1.853 178.720 176.870 -0.005 0.000 1.095 82 L CA 0.865 55.642 54.840 -0.106 0.000 0.770 82 L CB -0.131 41.722 42.059 -0.344 0.000 0.914 82 L HN 0.223 nan 8.230 nan 0.000 0.439 83 L N -1.286 119.848 121.223 -0.149 0.000 2.375 83 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 83 L C 2.088 178.914 176.870 -0.074 0.000 1.108 83 L CA 1.273 56.041 54.840 -0.121 0.000 0.830 83 L CB -0.177 41.672 42.059 -0.349 0.000 0.959 83 L HN 0.377 nan 8.230 nan 0.000 0.457 84 T N -6.281 108.231 114.554 -0.070 0.000 2.993 84 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 84 T C 1.410 176.100 174.700 -0.015 0.000 0.939 84 T CA 0.543 62.617 62.100 -0.044 0.000 0.886 84 T CB 0.981 69.816 68.868 -0.056 0.000 1.209 84 T HN 0.247 nan 8.240 nan 0.000 0.518 85 G N 1.360 110.156 108.800 -0.006 0.000 2.184 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 85 G C -0.112 174.801 174.900 0.023 0.000 0.975 85 G CA 0.627 45.736 45.100 0.015 0.000 0.642 85 G HN 0.753 nan 8.290 nan 0.000 0.536 86 Q N -1.507 118.302 119.800 0.015 0.000 2.333 86 Q HA 0.705 5.045 4.340 -0.000 0.000 0.266 86 Q C -0.488 175.551 176.000 0.066 0.000 1.053 86 Q CA -1.122 54.708 55.803 0.045 0.000 0.890 86 Q CB 1.429 30.185 28.738 0.030 0.000 1.337 86 Q HN 0.366 nan 8.270 nan 0.000 0.474 87 Y N 0.210 120.505 120.300 -0.008 0.000 2.376 87 Y HA 0.560 5.110 4.550 -0.000 0.000 0.325 87 Y C -0.925 174.972 175.900 -0.005 0.000 1.199 87 Y CA -0.460 57.637 58.100 -0.006 0.000 1.206 87 Y CB 1.095 39.554 38.460 -0.002 0.000 1.229 87 Y HN 0.398 nan 8.280 nan 0.000 0.480 88 R N 3.264 123.098 120.500 -1.110 0.000 2.594 88 R HA 0.174 4.514 4.340 -0.000 0.000 0.265 88 R C -1.766 173.969 176.300 -0.942 0.000 1.070 88 R CA -0.904 54.762 56.100 -0.724 0.000 0.909 88 R CB 1.589 31.697 30.300 -0.321 0.000 1.243 88 R HN 0.818 nan 8.270 nan 0.000 0.455 89 D N 1.744 121.885 120.400 -0.432 0.000 2.372 89 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 89 D C 0.234 176.439 176.300 -0.158 0.000 1.121 89 D CA 0.832 54.716 54.000 -0.195 0.000 0.898 89 D CB 1.304 42.101 40.800 -0.006 0.000 1.202 89 D HN 0.524 nan 8.370 nan 0.000 0.428 90 T N -0.955 113.542 114.554 -0.096 0.000 2.864 90 T HA 0.558 4.908 4.350 -0.000 0.000 0.299 90 T C -0.573 174.105 174.700 -0.036 0.000 1.166 90 T CA -1.021 61.036 62.100 -0.073 0.000 1.007 90 T CB 2.585 71.404 68.868 -0.083 0.000 1.219 90 T HN 0.139 nan 8.240 nan 0.000 0.506 91 Q N 0.239 120.017 119.800 -0.037 0.000 2.528 91 Q HA 0.475 4.815 4.340 -0.000 0.000 0.289 91 Q C -0.602 175.377 176.000 -0.035 0.000 1.091 91 Q CA -0.811 54.976 55.803 -0.028 0.000 0.797 91 Q CB 1.768 30.489 28.738 -0.028 0.000 1.466 91 Q HN 0.854 nan 8.270 nan 0.000 0.436 92 T N 1.539 116.075 114.554 -0.030 0.000 2.866 92 T HA 0.084 4.434 4.350 -0.000 0.000 0.293 92 T C 0.168 174.837 174.700 -0.051 0.000 1.005 92 T CA 0.488 62.568 62.100 -0.034 0.000 1.162 92 T CB 0.079 68.930 68.868 -0.028 0.000 0.968 92 T HN 0.327 nan 8.240 nan 0.000 0.530 93 S N 2.476 118.142 115.700 -0.057 0.000 2.548 93 S HA 0.250 4.719 4.470 -0.000 0.000 0.277 93 S C 1.585 176.146 174.600 -0.065 0.000 1.315 93 S CA -0.760 57.398 58.200 -0.070 0.000 1.050 93 S CB 0.295 63.439 63.200 -0.094 0.000 0.918 93 S HN 0.760 nan 8.310 nan 0.000 0.497 94 I N -0.056 120.476 120.570 -0.064 0.000 4.139 94 I HA 0.265 4.435 4.170 -0.000 0.000 0.335 94 I C 0.377 176.471 176.117 -0.039 0.000 1.327 94 I CA -0.241 61.023 61.300 -0.061 0.000 1.112 94 I CB 0.307 38.265 38.000 -0.070 0.000 1.058 94 I HN 0.597 nan 8.210 nan 0.000 0.396 95 T N -1.209 113.322 114.554 -0.039 0.000 2.812 95 T HA 0.338 4.688 4.350 -0.000 0.000 0.294 95 T C -0.816 173.858 174.700 -0.043 0.000 1.159 95 T CA -0.798 61.292 62.100 -0.016 0.000 1.008 95 T CB 1.961 70.828 68.868 -0.001 0.000 1.289 95 T HN 0.253 nan 8.240 nan 0.000 0.514 96 D N 0.442 120.832 120.400 -0.016 0.000 2.344 96 D HA 0.457 5.097 4.640 -0.000 0.000 0.244 96 D C -0.309 175.910 176.300 -0.135 0.000 1.134 96 D CA -0.443 53.500 54.000 -0.095 0.000 0.930 96 D CB 1.203 41.969 40.800 -0.056 0.000 1.175 96 D HN 0.790 nan 8.370 nan 0.000 0.437 97 S N -0.789 114.756 115.700 -0.259 0.000 2.549 97 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 97 S C -0.696 173.773 174.600 -0.218 0.000 1.109 97 S CA -0.887 57.187 58.200 -0.209 0.000 0.905 97 S CB 1.713 64.781 63.200 -0.218 0.000 1.081 97 S HN 0.777 nan 8.310 nan 0.000 0.477 98 S N 0.337 116.064 115.700 0.044 0.000 2.588 98 S HA 0.993 5.462 4.470 -0.000 0.000 0.275 98 S C -0.728 174.026 174.600 0.257 0.000 1.130 98 S CA -0.557 57.741 58.200 0.163 0.000 0.855 98 S CB 1.330 64.535 63.200 0.008 0.000 1.116 98 S HN 2.240 nan 8.310 nan 0.000 0.472 99 A N 0.860 123.809 122.820 0.215 0.000 2.583 99 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 99 A C -1.395 176.225 177.584 0.059 0.000 1.045 99 A CA -0.874 51.211 52.037 0.079 0.000 0.672 99 A CB 0.469 19.448 19.000 -0.035 0.000 1.283 99 A HN 0.895 nan 8.150 nan 0.000 0.419 100 I N 1.444 122.039 120.570 0.040 0.000 2.441 100 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 100 I C -0.674 175.497 176.117 0.090 0.000 1.049 100 I CA 0.003 61.340 61.300 0.061 0.000 1.381 100 I CB 0.796 38.815 38.000 0.031 0.000 1.409 100 I HN 0.655 nan 8.210 nan 0.000 0.523 101 Y N 7.305 127.590 120.300 -0.024 0.000 2.328 101 Y HA 0.358 4.908 4.550 -0.000 0.000 0.333 101 Y C -0.541 175.350 175.900 -0.015 0.000 0.958 101 Y CA -1.113 56.969 58.100 -0.031 0.000 1.167 101 Y CB 0.747 39.202 38.460 -0.008 0.000 1.151 101 Y HN 0.339 nan 8.280 nan 0.000 0.470 102 K N 6.126 126.251 120.400 -0.458 0.000 2.284 102 K HA 0.260 4.580 4.320 -0.000 0.000 0.287 102 K C -0.399 175.799 176.600 -0.670 0.000 1.081 102 K CA -0.327 55.720 56.287 -0.401 0.000 0.910 102 K CB 1.198 33.545 32.500 -0.254 0.000 1.088 102 K HN 0.547 nan 8.250 nan 0.000 0.478 103 V N 3.117 122.778 119.914 -0.421 0.000 2.999 103 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 103 V C 1.463 177.437 176.094 -0.200 0.000 1.084 103 V CA 0.109 62.236 62.300 -0.289 0.000 1.155 103 V CB 0.283 32.063 31.823 -0.072 0.000 0.975 103 V HN 0.668 nan 8.190 nan 0.000 0.490 104 N N 1.770 120.409 118.700 -0.101 0.000 2.550 104 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 104 N C 0.395 175.884 175.510 -0.034 0.000 1.110 104 N CA 0.193 53.212 53.050 -0.052 0.000 0.912 104 N CB -0.420 38.074 38.487 0.012 0.000 0.968 104 N HN 0.887 nan 8.380 nan 0.000 0.448 105 N N -0.343 118.336 118.700 -0.035 0.000 2.408 105 N HA 0.105 4.845 4.740 -0.000 0.000 0.260 105 N C 0.694 176.184 175.510 -0.034 0.000 1.242 105 N CA -0.369 52.665 53.050 -0.027 0.000 0.959 105 N CB 0.396 38.868 38.487 -0.024 0.000 1.201 105 N HN -0.152 nan 8.380 nan 0.000 0.511 106 N N 0.731 119.415 118.700 -0.026 0.000 2.049 106 N HA -0.228 4.512 4.740 -0.000 0.000 0.198 106 N C 1.221 176.713 175.510 -0.030 0.000 1.030 106 N CA 1.578 54.613 53.050 -0.025 0.000 0.870 106 N CB -0.274 38.202 38.487 -0.019 0.000 1.045 106 N HN 0.579 nan 8.380 nan 0.000 0.434 107 R N 0.291 120.773 120.500 -0.030 0.000 2.189 107 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 107 R C 0.964 177.240 176.300 -0.040 0.000 1.092 107 R CA 0.567 56.649 56.100 -0.031 0.000 0.989 107 R CB -0.290 29.993 30.300 -0.028 0.000 0.876 107 R HN 0.320 nan 8.270 nan 0.000 0.457 108 G N 2.220 110.989 108.800 -0.050 0.000 2.350 108 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 108 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 108 G C -0.753 174.106 174.900 -0.068 0.000 1.037 108 G CA 0.190 45.247 45.100 -0.071 0.000 1.074 108 G HN 0.379 nan 8.290 nan 0.000 0.511 109 N N 0.080 118.747 118.700 -0.055 0.000 2.416 109 N HA 0.438 5.178 4.740 -0.000 0.000 0.246 109 N C 0.603 176.087 175.510 -0.043 0.000 1.260 109 N CA 0.706 53.732 53.050 -0.040 0.000 0.897 109 N CB 0.711 39.181 38.487 -0.029 0.000 1.110 109 N HN 0.654 nan 8.380 nan 0.000 0.439 110 S N 0.544 116.232 115.700 -0.021 0.000 2.475 110 S HA 0.663 5.133 4.470 -0.000 0.000 0.298 110 S C -0.642 173.982 174.600 0.041 0.000 1.119 110 S CA -0.936 57.262 58.200 -0.004 0.000 1.085 110 S CB 0.493 63.689 63.200 -0.006 0.000 1.028 110 S HN 0.384 nan 8.310 nan 0.000 0.489 111 L N 1.843 123.126 121.223 0.100 0.000 2.323 111 L HA 0.555 4.895 4.340 -0.000 0.000 0.265 111 L C -0.126 176.828 176.870 0.139 0.000 1.012 111 L CA -0.793 54.122 54.840 0.126 0.000 0.820 111 L CB 2.468 44.636 42.059 0.181 0.000 1.334 111 L HN 0.666 nan 8.230 nan 0.000 0.427 112 T N 3.265 117.889 114.554 0.117 0.000 2.832 112 T HA 0.445 4.795 4.350 -0.000 0.000 0.313 112 T C -0.025 174.764 174.700 0.149 0.000 1.035 112 T CA -0.424 61.745 62.100 0.115 0.000 0.950 112 T CB -0.054 68.862 68.868 0.081 0.000 0.984 112 T HN 0.224 nan 8.240 nan 0.000 0.486 113 L N 4.627 125.970 121.223 0.201 0.000 2.367 113 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 113 L C 0.074 177.120 176.870 0.293 0.000 1.129 113 L CA -0.247 54.778 54.840 0.309 0.000 0.839 113 L CB 0.377 42.602 42.059 0.277 0.000 1.133 113 L HN 0.492 nan 8.230 nan 0.000 0.453 114 I N 2.495 123.182 120.570 0.194 0.000 2.439 114 I HA 0.155 4.325 4.170 -0.000 0.000 0.283 114 I C -0.654 175.388 176.117 -0.125 0.000 1.023 114 I CA -0.534 60.718 61.300 -0.080 0.000 1.100 114 I CB 2.020 39.845 38.000 -0.292 0.000 1.238 114 I HN 0.524 nan 8.210 nan 0.000 0.445 115 D N 8.092 128.213 120.400 -0.465 0.000 2.316 115 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 115 D C -0.839 175.275 176.300 -0.310 0.000 1.171 115 D CA 0.061 53.755 54.000 -0.509 0.000 0.856 115 D CB 0.811 40.927 40.800 -1.141 0.000 1.090 115 D HN 0.329 nan 8.370 nan 0.000 0.476 116 L N 5.283 126.420 121.223 -0.144 0.000 2.295 116 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 116 L C -1.975 174.852 176.870 -0.072 0.000 1.035 116 L CA -2.210 52.583 54.840 -0.079 0.000 0.806 116 L CB 1.654 43.718 42.059 0.009 0.000 1.214 116 L HN 0.296 nan 8.230 nan 0.000 0.426 117 P HA -0.009 nan 4.420 nan 0.000 0.265 117 P C 0.601 177.855 177.300 -0.077 0.000 1.193 117 P CA 0.159 63.222 63.100 -0.061 0.000 0.765 117 P CB 0.756 32.433 31.700 -0.038 0.000 0.823 118 G N 1.535 110.287 108.800 -0.080 0.000 2.880 118 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 118 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 118 G C 0.476 175.250 174.900 -0.210 0.000 1.157 118 G CA 0.202 45.212 45.100 -0.149 0.000 0.779 118 G HN 0.589 nan 8.290 nan 0.000 0.539 119 H N 1.709 120.671 119.070 -0.180 0.000 3.034 119 H HA -0.027 4.529 4.556 -0.000 0.000 0.324 119 H C 1.637 176.829 175.328 -0.226 0.000 1.015 119 H CA 0.458 56.407 56.048 -0.164 0.000 1.429 119 H CB 0.999 30.696 29.762 -0.108 0.000 1.429 119 H HN 0.349 nan 8.280 nan 0.000 0.585 120 E N 2.728 122.523 120.200 -0.674 0.000 2.114 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 120 E C 1.750 178.227 176.600 -0.204 0.000 1.008 120 E CA 1.581 57.718 56.400 -0.439 0.000 0.810 120 E CB -0.463 29.015 29.700 -0.369 0.000 0.739 120 E HN 0.601 nan 8.360 nan 0.000 0.456 121 S N -0.064 115.615 115.700 -0.036 0.000 2.603 121 S HA 0.050 4.520 4.470 -0.000 0.000 0.229 121 S C 1.781 176.423 174.600 0.070 0.000 0.972 121 S CA 0.424 58.686 58.200 0.103 0.000 0.935 121 S CB -0.182 63.147 63.200 0.215 0.000 0.769 121 S HN 0.297 nan 8.310 nan 0.000 0.536 122 L N -0.076 121.155 121.223 0.012 0.000 3.076 122 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 122 L C 2.401 179.217 176.870 -0.090 0.000 1.152 122 L CA -0.001 54.834 54.840 -0.009 0.000 0.996 122 L CB -0.050 42.017 42.059 0.014 0.000 1.453 122 L HN 0.228 nan 8.230 nan 0.000 0.571 123 R N 0.885 121.218 120.500 -0.279 0.000 2.083 123 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 123 R C 1.790 177.878 176.300 -0.352 0.000 1.137 123 R CA 1.993 57.818 56.100 -0.459 0.000 0.951 123 R CB -0.831 28.852 30.300 -1.027 0.000 0.851 123 R HN 0.108 nan 8.270 nan 0.000 0.434 124 F N 1.408 121.365 119.950 0.011 0.000 2.234 124 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 124 F C 2.919 178.758 175.800 0.065 0.000 1.089 124 F CA 0.867 58.913 58.000 0.077 0.000 1.343 124 F CB -0.810 38.226 39.000 0.060 0.000 1.040 124 F HN 0.108 nan 8.300 nan 0.000 0.498 125 Q N 0.816 120.728 119.800 0.186 0.000 2.096 125 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 125 Q C 2.101 178.151 176.000 0.084 0.000 0.982 125 Q CA 1.783 57.653 55.803 0.112 0.000 0.850 125 Q CB -0.318 28.463 28.738 0.072 0.000 0.901 125 Q HN 0.450 nan 8.270 nan 0.000 0.422 126 L N 0.217 121.498 121.223 0.097 0.000 2.240 126 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 126 L C 2.385 179.393 176.870 0.231 0.000 1.106 126 L CA 0.062 54.992 54.840 0.151 0.000 0.793 126 L CB -0.223 41.955 42.059 0.199 0.000 0.927 126 L HN 0.256 nan 8.230 nan 0.000 0.446 127 L N -0.174 121.175 121.223 0.211 0.000 2.056 127 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 127 L C 2.026 179.016 176.870 0.199 0.000 1.078 127 L CA 1.834 56.821 54.840 0.245 0.000 0.749 127 L CB -0.618 41.613 42.059 0.288 0.000 0.901 127 L HN 0.184 nan 8.230 nan 0.000 0.433 128 D N -0.423 120.076 120.400 0.165 0.000 2.123 128 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 128 D C 2.235 178.547 176.300 0.021 0.000 0.992 128 D CA 1.336 55.395 54.000 0.099 0.000 0.833 128 D CB -0.199 40.650 40.800 0.081 0.000 0.954 128 D HN 0.369 nan 8.370 nan 0.000 0.455 129 R N -0.382 120.082 120.500 -0.060 0.000 2.096 129 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 129 R C 1.494 177.569 176.300 -0.375 0.000 1.127 129 R CA 1.082 57.014 56.100 -0.280 0.000 0.968 129 R CB -0.111 29.893 30.300 -0.493 0.000 0.861 129 R HN 0.147 nan 8.270 nan 0.000 0.440 130 F N 0.529 120.510 119.950 0.053 0.000 2.704 130 F HA 0.171 4.698 4.527 -0.000 0.000 0.304 130 F C 1.800 177.632 175.800 0.053 0.000 1.094 130 F CA 0.047 58.077 58.000 0.050 0.000 1.275 130 F CB 0.289 39.320 39.000 0.051 0.000 1.073 130 F HN 0.002 nan 8.300 nan 0.000 0.586 131 K N 0.432 120.952 120.400 0.199 0.000 2.063 131 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 131 K C 1.949 178.615 176.600 0.111 0.000 1.048 131 K CA 1.934 58.309 56.287 0.147 0.000 0.928 131 K CB -0.945 31.628 32.500 0.121 0.000 0.713 131 K HN 0.230 nan 8.250 nan 0.000 0.442 132 S N 0.295 116.048 115.700 0.088 0.000 2.507 132 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 132 S C 1.508 176.155 174.600 0.078 0.000 0.988 132 S CA 0.993 59.234 58.200 0.068 0.000 0.944 132 S CB -0.214 63.014 63.200 0.046 0.000 0.762 132 S HN 0.333 nan 8.310 nan 0.000 0.526 133 S N 1.280 117.048 115.700 0.113 0.000 2.575 133 S HA 0.537 5.007 4.470 -0.000 0.000 0.215 133 S C 0.689 175.351 174.600 0.103 0.000 0.966 133 S CA 0.094 58.364 58.200 0.117 0.000 0.911 133 S CB 0.096 63.401 63.200 0.175 0.000 0.780 133 S HN 0.751 nan 8.310 nan 0.000 0.514 134 A N 1.851 124.730 122.820 0.098 0.000 2.362 134 A HA 0.442 4.762 4.320 -0.000 0.000 0.276 134 A C 1.166 178.781 177.584 0.051 0.000 1.153 134 A CA -0.519 51.565 52.037 0.077 0.000 0.813 134 A CB 0.305 19.354 19.000 0.082 0.000 1.081 134 A HN 0.381 nan 8.150 nan 0.000 0.507 135 R N 1.810 122.332 120.500 0.037 0.000 2.173 135 R HA 0.387 4.727 4.340 -0.000 0.000 0.208 135 R C 0.349 176.653 176.300 0.006 0.000 1.035 135 R CA 1.288 57.395 56.100 0.011 0.000 1.004 135 R CB 0.107 30.404 30.300 -0.006 0.000 0.917 135 R HN 0.895 nan 8.270 nan 0.000 0.462 136 A N -0.146 122.692 122.820 0.030 0.000 2.612 136 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 136 A C -1.677 175.953 177.584 0.077 0.000 1.075 136 A CA -0.647 51.439 52.037 0.080 0.000 0.680 136 A CB 2.107 21.151 19.000 0.072 0.000 1.279 136 A HN -0.019 nan 8.150 nan 0.000 0.411 137 V N 0.818 120.784 119.914 0.087 0.000 2.638 137 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 137 V C -0.755 175.250 176.094 -0.149 0.000 1.052 137 V CA -0.570 61.708 62.300 -0.036 0.000 0.885 137 V CB 1.790 33.607 31.823 -0.011 0.000 0.999 137 V HN 0.766 nan 8.190 nan 0.000 0.424 138 V N 5.143 124.839 119.914 -0.363 0.000 2.334 138 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 138 V C -0.629 175.273 176.094 -0.319 0.000 1.016 138 V CA -0.447 61.549 62.300 -0.506 0.000 0.832 138 V CB 1.345 32.628 31.823 -0.901 0.000 0.999 138 V HN 0.716 nan 8.190 nan 0.000 0.439 139 F N 6.048 125.775 119.950 -0.372 0.000 2.390 139 F HA 0.554 5.081 4.527 -0.000 0.000 0.361 139 F C 0.140 175.807 175.800 -0.222 0.000 1.124 139 F CA -0.353 57.475 58.000 -0.286 0.000 1.149 139 F CB 1.061 39.863 39.000 -0.331 0.000 1.160 139 F HN 0.289 nan 8.300 nan 0.000 0.501 140 V N 6.846 126.606 119.914 -0.257 0.000 2.546 140 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 140 V C -0.260 175.820 176.094 -0.023 0.000 1.050 140 V CA -0.597 61.648 62.300 -0.092 0.000 0.981 140 V CB 1.174 32.972 31.823 -0.042 0.000 0.990 140 V HN 0.501 nan 8.190 nan 0.000 0.474 141 V N 3.382 123.340 119.914 0.074 0.000 2.588 141 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 141 V C -0.222 175.944 176.094 0.120 0.000 1.042 141 V CA -0.722 61.673 62.300 0.158 0.000 0.877 141 V CB 1.995 33.935 31.823 0.196 0.000 0.996 141 V HN 0.906 nan 8.190 nan 0.000 0.425 142 D N 2.985 123.475 120.400 0.151 0.000 2.359 142 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 142 D C 1.119 177.519 176.300 0.166 0.000 1.264 142 D CA 0.239 54.315 54.000 0.127 0.000 0.911 142 D CB 1.432 42.303 40.800 0.119 0.000 1.056 142 D HN 0.512 nan 8.370 nan 0.000 0.499 143 S N 2.660 118.425 115.700 0.107 0.000 2.447 143 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 143 S C 1.821 176.503 174.600 0.137 0.000 1.006 143 S CA 0.868 59.123 58.200 0.092 0.000 0.957 143 S CB 0.208 63.421 63.200 0.022 0.000 0.773 143 S HN 0.662 nan 8.310 nan 0.000 0.507 144 A N 0.865 123.755 122.820 0.117 0.000 1.975 144 A HA 0.473 4.792 4.320 -0.000 0.000 0.215 144 A C 2.008 179.664 177.584 0.121 0.000 1.170 144 A CA 1.036 53.135 52.037 0.103 0.000 0.656 144 A CB -0.407 18.636 19.000 0.071 0.000 0.821 144 A HN 0.475 nan 8.150 nan 0.000 0.449 145 A N -1.979 120.923 122.820 0.138 0.000 2.348 145 A HA 0.378 4.698 4.320 -0.000 0.000 0.224 145 A C 1.445 179.113 177.584 0.141 0.000 1.227 145 A CA 0.062 52.168 52.037 0.114 0.000 0.885 145 A CB -0.643 18.409 19.000 0.087 0.000 0.933 145 A HN 0.444 nan 8.150 nan 0.000 0.506 146 F N 1.241 121.226 119.950 0.060 0.000 2.087 146 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 146 F C 2.408 178.246 175.800 0.062 0.000 1.100 146 F CA 2.463 60.506 58.000 0.072 0.000 1.226 146 F CB -0.041 39.006 39.000 0.078 0.000 0.983 146 F HN 0.289 nan 8.300 nan 0.000 0.479 147 Q N 0.536 120.345 119.800 0.014 0.000 2.112 147 Q HA -0.251 4.088 4.340 -0.000 0.000 0.206 147 Q C 2.258 178.179 176.000 -0.133 0.000 0.987 147 Q CA 2.413 58.171 55.803 -0.075 0.000 0.858 147 Q CB -0.654 28.104 28.738 0.034 0.000 0.905 147 Q HN 0.638 nan 8.270 nan 0.000 0.420 148 R N -0.063 120.390 120.500 -0.078 0.000 2.210 148 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 148 R C 1.303 177.548 176.300 -0.092 0.000 1.010 148 R CA 0.728 56.788 56.100 -0.067 0.000 1.008 148 R CB -0.042 30.244 30.300 -0.024 0.000 0.923 148 R HN 0.189 nan 8.270 nan 0.000 0.469 149 E N 1.291 121.419 120.200 -0.121 0.000 2.474 149 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 149 E C 1.620 178.119 176.600 -0.168 0.000 1.039 149 E CA 0.123 56.466 56.400 -0.094 0.000 0.881 149 E CB 0.487 30.184 29.700 -0.005 0.000 0.970 149 E HN 0.082 nan 8.360 nan 0.000 0.486 150 V N 2.089 121.762 119.914 -0.401 0.000 2.252 150 V HA -0.414 3.706 4.120 -0.000 0.000 0.255 150 V C 2.169 178.175 176.094 -0.147 0.000 1.071 150 V CA 1.961 63.975 62.300 -0.477 0.000 1.050 150 V CB -0.687 30.845 31.823 -0.485 0.000 0.654 150 V HN 0.273 nan 8.190 nan 0.000 0.448 151 K N -0.193 120.149 120.400 -0.097 0.000 2.057 151 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 151 K C 1.956 178.571 176.600 0.024 0.000 1.049 151 K CA 1.714 57.982 56.287 -0.031 0.000 0.931 151 K CB -0.592 31.886 32.500 -0.037 0.000 0.714 151 K HN 0.558 nan 8.250 nan 0.000 0.440 152 D N 0.783 121.204 120.400 0.034 0.000 2.144 152 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 152 D C 2.113 178.536 176.300 0.206 0.000 0.978 152 D CA 0.752 54.809 54.000 0.094 0.000 0.833 152 D CB -0.096 40.742 40.800 0.063 0.000 0.961 152 D HN -0.081 nan 8.370 nan 0.000 0.470 153 V N 1.771 121.812 119.914 0.211 0.000 2.237 153 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 153 V C 2.647 178.917 176.094 0.294 0.000 1.046 153 V CA 1.908 64.424 62.300 0.359 0.000 1.007 153 V CB -0.900 31.147 31.823 0.374 0.000 0.638 153 V HN 0.164 nan 8.190 nan 0.000 0.445 154 A N -0.334 122.595 122.820 0.182 0.000 1.917 154 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 154 A C 2.270 179.941 177.584 0.145 0.000 1.182 154 A CA 2.345 54.456 52.037 0.123 0.000 0.633 154 A CB -0.647 18.398 19.000 0.074 0.000 0.819 154 A HN 0.672 nan 8.150 nan 0.000 0.448 155 E N -1.680 118.618 120.200 0.162 0.000 2.110 155 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 155 E C 1.746 178.586 176.600 0.401 0.000 0.988 155 E CA 1.367 57.883 56.400 0.194 0.000 0.804 155 E CB -0.240 29.544 29.700 0.139 0.000 0.745 155 E HN 0.572 nan 8.360 nan 0.000 0.458 156 F N 0.996 121.115 119.950 0.281 0.000 2.187 156 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 156 F C 1.896 177.929 175.800 0.389 0.000 1.091 156 F CA 0.752 58.998 58.000 0.411 0.000 1.308 156 F CB -0.772 38.473 39.000 0.407 0.000 1.030 156 F HN 0.140 nan 8.300 nan 0.000 0.487 157 L N 0.020 121.291 121.223 0.081 0.000 2.042 157 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 157 L C 2.273 179.099 176.870 -0.073 0.000 1.076 157 L CA 1.958 56.553 54.840 -0.408 0.000 0.749 157 L CB -1.561 40.091 42.059 -0.677 0.000 0.893 157 L HN 0.305 nan 8.230 nan 0.000 0.432 158 Y N 0.426 120.699 120.300 -0.045 0.000 2.040 158 Y HA -0.394 4.156 4.550 -0.000 0.000 0.275 158 Y C 2.733 178.642 175.900 0.016 0.000 1.171 158 Y CA 2.517 60.590 58.100 -0.045 0.000 1.123 158 Y CB -0.435 38.004 38.460 -0.035 0.000 0.963 158 Y HN 0.338 nan 8.280 nan 0.000 0.493 159 Q N -0.912 119.026 119.800 0.230 0.000 2.170 159 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 159 Q C 2.239 178.313 176.000 0.123 0.000 0.976 159 Q CA 1.845 57.744 55.803 0.160 0.000 0.858 159 Q CB -0.186 28.745 28.738 0.322 0.000 0.907 159 Q HN 0.424 nan 8.270 nan 0.000 0.433 160 V N 0.141 120.122 119.914 0.110 0.000 2.453 160 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 160 V C 1.956 178.037 176.094 -0.021 0.000 1.048 160 V CA 1.281 63.606 62.300 0.042 0.000 1.049 160 V CB -0.326 31.465 31.823 -0.054 0.000 0.672 160 V HN 0.367 nan 8.190 nan 0.000 0.457 161 L N -0.802 120.372 121.223 -0.082 0.000 2.027 161 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 161 L C 2.354 179.162 176.870 -0.104 0.000 1.074 161 L CA 1.652 56.444 54.840 -0.080 0.000 0.745 161 L CB -0.427 41.571 42.059 -0.102 0.000 0.898 161 L HN 0.242 nan 8.230 nan 0.000 0.433 162 I N -0.080 120.371 120.570 -0.198 0.000 2.127 162 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 162 I C 2.181 178.257 176.117 -0.069 0.000 1.075 162 I CA 1.378 62.572 61.300 -0.178 0.000 1.334 162 I CB -0.383 37.452 38.000 -0.275 0.000 1.040 162 I HN 0.287 nan 8.210 nan 0.000 0.405 163 D N 0.606 120.992 120.400 -0.023 0.000 2.133 163 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 163 D C 2.378 178.693 176.300 0.024 0.000 0.997 163 D CA 1.486 55.501 54.000 0.024 0.000 0.840 163 D CB -0.255 40.594 40.800 0.082 0.000 0.947 163 D HN 0.193 nan 8.370 nan 0.000 0.452 164 S N -0.057 115.655 115.700 0.020 0.000 2.382 164 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 164 S C 2.043 176.654 174.600 0.019 0.000 1.027 164 S CA 0.859 59.074 58.200 0.025 0.000 0.991 164 S CB -0.109 63.104 63.200 0.023 0.000 0.823 164 S HN 0.301 nan 8.310 nan 0.000 0.469 165 M N 0.904 120.507 119.600 0.005 0.000 2.200 165 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 165 M C 2.241 178.544 176.300 0.006 0.000 1.066 165 M CA 1.023 56.327 55.300 0.007 0.000 1.127 165 M CB -0.438 32.160 32.600 -0.002 0.000 1.379 165 M HN 0.329 nan 8.290 nan 0.000 0.420 166 A N 0.513 123.333 122.820 0.001 0.000 2.248 166 A HA 0.126 4.446 4.320 -0.000 0.000 0.210 166 A C 0.927 178.518 177.584 0.012 0.000 1.174 166 A CA 0.422 52.461 52.037 0.004 0.000 0.750 166 A CB -0.693 18.307 19.000 -0.000 0.000 0.780 166 A HN 0.351 nan 8.150 nan 0.000 0.478 167 L N -0.010 121.224 121.223 0.018 0.000 2.350 167 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 167 L C 1.159 178.040 176.870 0.020 0.000 1.099 167 L CA -1.117 53.736 54.840 0.023 0.000 0.808 167 L CB 0.965 43.042 42.059 0.030 0.000 1.149 167 L HN 0.124 nan 8.230 nan 0.000 0.442 168 K N 1.896 122.307 120.400 0.019 0.000 1.988 168 K HA -0.172 4.148 4.320 -0.000 0.000 0.221 168 K C 0.291 176.901 176.600 0.017 0.000 1.053 168 K CA 1.783 58.079 56.287 0.016 0.000 0.959 168 K CB -0.432 32.077 32.500 0.016 0.000 0.728 168 K HN 0.504 nan 8.250 nan 0.000 0.447 169 N N 1.102 119.814 118.700 0.019 0.000 2.801 169 N HA 0.101 4.841 4.740 -0.000 0.000 0.235 169 N C -1.309 174.214 175.510 0.022 0.000 1.069 169 N CA -0.003 53.058 53.050 0.018 0.000 0.946 169 N CB 1.024 39.521 38.487 0.016 0.000 1.212 169 N HN -0.004 nan 8.380 nan 0.000 0.509 170 S N 3.341 119.055 115.700 0.023 0.000 2.702 170 S HA 0.003 4.473 4.470 -0.000 0.000 0.314 170 S C -1.796 172.823 174.600 0.031 0.000 1.244 170 S CA -0.562 57.655 58.200 0.028 0.000 1.058 170 S CB 0.048 63.265 63.200 0.029 0.000 0.783 170 S HN 0.443 nan 8.310 nan 0.000 0.503 171 P HA 0.147 nan 4.420 nan 0.000 0.274 171 P C -0.346 176.987 177.300 0.055 0.000 1.231 171 P CA -0.479 62.646 63.100 0.041 0.000 0.790 171 P CB 0.785 32.514 31.700 0.049 0.000 0.951 172 S N 1.062 116.800 115.700 0.064 0.000 2.564 172 S HA 0.318 4.787 4.470 -0.000 0.000 0.278 172 S C -0.315 174.406 174.600 0.201 0.000 1.333 172 S CA -0.495 57.775 58.200 0.118 0.000 1.048 172 S CB -0.485 62.758 63.200 0.071 0.000 0.900 172 S HN 0.424 nan 8.310 nan 0.000 0.505 173 L N 5.588 126.916 121.223 0.175 0.000 2.362 173 L HA 0.808 5.148 4.340 -0.000 0.000 0.275 173 L C -1.324 175.468 176.870 -0.130 0.000 0.998 173 L CA -0.636 54.232 54.840 0.046 0.000 0.820 173 L CB 1.680 43.716 42.059 -0.038 0.000 1.270 173 L HN 0.690 nan 8.230 nan 0.000 0.415 174 L N 5.496 126.471 121.223 -0.413 0.000 2.342 174 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 174 L C -1.268 175.200 176.870 -0.669 0.000 1.008 174 L CA -0.371 53.993 54.840 -0.793 0.000 0.818 174 L CB 1.808 42.879 42.059 -1.647 0.000 1.296 174 L HN 0.506 nan 8.230 nan 0.000 0.427 175 I N 4.892 124.982 120.570 -0.800 0.000 2.371 175 I HA 0.407 4.577 4.170 -0.000 0.000 0.282 175 I C 0.078 175.888 176.117 -0.511 0.000 1.031 175 I CA -0.495 60.348 61.300 -0.761 0.000 1.180 175 I CB 0.819 37.878 38.000 -1.568 0.000 1.336 175 I HN 0.750 nan 8.210 nan 0.000 0.467 176 A N 6.035 128.666 122.820 -0.314 0.000 2.316 176 A HA 0.337 4.657 4.320 -0.000 0.000 0.311 176 A C 0.154 177.686 177.584 -0.088 0.000 1.339 176 A CA -0.299 51.619 52.037 -0.198 0.000 0.960 176 A CB -0.134 18.768 19.000 -0.164 0.000 1.152 176 A HN 0.771 nan 8.150 nan 0.000 0.547 177 C N 3.933 123.196 119.300 -0.062 0.000 2.311 177 C HA 0.223 4.683 4.460 -0.000 0.000 0.357 177 C C 1.081 176.066 174.990 -0.009 0.000 1.086 177 C CA -0.544 58.459 59.018 -0.025 0.000 1.486 177 C CB -2.006 25.721 27.740 -0.022 0.000 1.974 177 C HN 0.937 nan 8.230 nan 0.000 0.508 178 N N 1.591 120.297 118.700 0.011 0.000 2.413 178 N HA 0.239 4.979 4.740 -0.000 0.000 0.266 178 N C 0.378 175.909 175.510 0.034 0.000 1.238 178 N CA -0.133 52.931 53.050 0.024 0.000 0.972 178 N CB 0.390 38.897 38.487 0.032 0.000 1.210 178 N HN 0.533 nan 8.380 nan 0.000 0.547 179 K N -0.454 119.968 120.400 0.037 0.000 3.192 179 K HA -0.190 4.130 4.320 -0.000 0.000 0.278 179 K C 0.128 176.747 176.600 0.033 0.000 1.164 179 K CA 0.221 56.532 56.287 0.040 0.000 0.816 179 K CB -1.057 31.473 32.500 0.050 0.000 1.256 179 K HN 0.591 nan 8.250 nan 0.000 0.497 180 Q N 0.825 120.640 119.800 0.025 0.000 2.291 180 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 180 Q C 1.645 177.656 176.000 0.019 0.000 0.976 180 Q CA 1.949 57.764 55.803 0.019 0.000 0.875 180 Q CB -0.122 28.624 28.738 0.013 0.000 0.927 180 Q HN 0.666 nan 8.270 nan 0.000 0.450 181 D N -0.276 120.136 120.400 0.020 0.000 2.309 181 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 181 D C 0.574 176.883 176.300 0.015 0.000 0.968 181 D CA 0.312 54.321 54.000 0.016 0.000 0.882 181 D CB -0.002 40.807 40.800 0.015 0.000 0.918 181 D HN 0.234 nan 8.370 nan 0.000 0.503 182 I N 0.969 121.552 120.570 0.021 0.000 2.395 182 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 182 I C 1.775 177.906 176.117 0.023 0.000 1.023 182 I CA -0.541 60.773 61.300 0.022 0.000 1.350 182 I CB 1.762 39.780 38.000 0.030 0.000 1.409 182 I HN -0.119 nan 8.210 nan 0.000 0.507 183 A N 7.741 130.572 122.820 0.019 0.000 1.873 183 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 183 A C 1.972 179.571 177.584 0.024 0.000 1.193 183 A CA 1.952 54.000 52.037 0.019 0.000 0.629 183 A CB -0.546 18.464 19.000 0.016 0.000 0.826 183 A HN 0.883 nan 8.150 nan 0.000 0.447 184 M N -0.420 119.198 119.600 0.030 0.000 2.747 184 M HA 0.397 4.877 4.480 -0.000 0.000 0.221 184 M C 0.664 176.994 176.300 0.049 0.000 1.107 184 M CA 0.441 55.764 55.300 0.038 0.000 1.031 184 M CB -0.807 31.817 32.600 0.040 0.000 1.727 184 M HN 0.279 nan 8.290 nan 0.000 0.517 185 A N 2.331 125.177 122.820 0.042 0.000 2.451 185 A HA 0.320 4.640 4.320 -0.000 0.000 0.266 185 A C 0.152 177.759 177.584 0.037 0.000 1.119 185 A CA -0.441 51.624 52.037 0.046 0.000 0.786 185 A CB 0.332 19.352 19.000 0.034 0.000 1.061 185 A HN 0.396 nan 8.150 nan 0.000 0.503 186 K N 2.099 122.529 120.400 0.049 0.000 2.295 186 K HA 0.191 4.511 4.320 -0.000 0.000 0.270 186 K C 0.928 177.508 176.600 -0.034 0.000 1.011 186 K CA 0.167 56.468 56.287 0.023 0.000 0.953 186 K CB 0.822 33.355 32.500 0.056 0.000 0.956 186 K HN 0.867 nan 8.250 nan 0.000 0.477 187 S N 0.274 115.950 115.700 -0.040 0.000 2.614 187 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 187 S C 1.280 175.821 174.600 -0.097 0.000 1.303 187 S CA -0.084 58.084 58.200 -0.054 0.000 1.000 187 S CB 1.219 64.393 63.200 -0.043 0.000 0.935 187 S HN 0.562 nan 8.310 nan 0.000 0.551 188 A N 1.098 123.872 122.820 -0.076 0.000 2.015 188 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 188 A C 2.159 179.627 177.584 -0.194 0.000 1.163 188 A CA 1.609 53.603 52.037 -0.073 0.000 0.646 188 A CB -0.797 18.208 19.000 0.008 0.000 0.806 188 A HN 0.954 nan 8.150 nan 0.000 0.448 189 K N -0.663 119.640 120.400 -0.162 0.000 2.025 189 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 189 K C 1.867 178.361 176.600 -0.176 0.000 1.049 189 K CA 1.505 57.679 56.287 -0.188 0.000 0.933 189 K CB -0.286 32.148 32.500 -0.111 0.000 0.714 189 K HN 0.327 nan 8.250 nan 0.000 0.438 190 L N 1.403 122.556 121.223 -0.118 0.000 2.141 190 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 190 L C 1.834 178.646 176.870 -0.095 0.000 1.094 190 L CA 1.430 56.228 54.840 -0.070 0.000 0.763 190 L CB -0.180 41.865 42.059 -0.023 0.000 0.908 190 L HN 0.265 nan 8.230 nan 0.000 0.437 191 I N -0.978 119.447 120.570 -0.242 0.000 2.353 191 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 191 I C 2.549 178.593 176.117 -0.122 0.000 1.119 191 I CA 1.265 62.304 61.300 -0.435 0.000 1.417 191 I CB -0.230 37.376 38.000 -0.656 0.000 1.078 191 I HN 0.452 nan 8.210 nan 0.000 0.421 192 Q N 0.799 120.418 119.800 -0.302 0.000 2.050 192 Q HA -0.303 4.037 4.340 -0.000 0.000 0.202 192 Q C 2.245 178.244 176.000 -0.000 0.000 0.980 192 Q CA 1.960 57.510 55.803 -0.423 0.000 0.840 192 Q CB -0.096 27.956 28.738 -1.144 0.000 0.898 192 Q HN 0.530 nan 8.270 nan 0.000 0.424 193 Q N -0.475 119.295 119.800 -0.049 0.000 2.030 193 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 193 Q C 2.039 178.107 176.000 0.113 0.000 0.986 193 Q CA 1.578 57.398 55.803 0.028 0.000 0.843 193 Q CB 0.007 28.745 28.738 0.000 0.000 0.904 193 Q HN 0.374 nan 8.270 nan 0.000 0.420 194 Q N 0.239 120.140 119.800 0.169 0.000 2.167 194 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 194 Q C 2.228 178.395 176.000 0.278 0.000 0.970 194 Q CA 0.921 56.867 55.803 0.239 0.000 0.855 194 Q CB -0.114 28.848 28.738 0.372 0.000 0.911 194 Q HN 0.474 nan 8.270 nan 0.000 0.438 195 L N 0.490 121.933 121.223 0.367 0.000 2.093 195 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 195 L C 2.242 179.260 176.870 0.247 0.000 1.085 195 L CA 0.989 56.060 54.840 0.385 0.000 0.755 195 L CB -0.219 42.188 42.059 0.580 0.000 0.904 195 L HN 0.236 nan 8.230 nan 0.000 0.435 196 E N 0.180 120.525 120.200 0.241 0.000 2.051 196 E HA -0.286 4.064 4.350 -0.000 0.000 0.192 196 E C 2.091 178.785 176.600 0.156 0.000 0.991 196 E CA 1.238 57.741 56.400 0.172 0.000 0.799 196 E CB -0.093 29.664 29.700 0.095 0.000 0.748 196 E HN 0.337 nan 8.360 nan 0.000 0.449 197 K N 1.210 121.678 120.400 0.114 0.000 2.063 197 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 197 K C 2.077 178.706 176.600 0.048 0.000 1.048 197 K CA 1.753 58.086 56.287 0.076 0.000 0.928 197 K CB 0.035 32.575 32.500 0.067 0.000 0.713 197 K HN -0.089 nan 8.250 nan 0.000 0.442 198 E N 0.696 120.927 120.200 0.051 0.000 2.072 198 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 198 E C 1.938 178.505 176.600 -0.055 0.000 0.982 198 E CA 0.988 57.393 56.400 0.008 0.000 0.803 198 E CB -0.070 29.652 29.700 0.036 0.000 0.755 198 E HN 0.367 nan 8.360 nan 0.000 0.453 199 L N 0.560 121.722 121.223 -0.101 0.000 2.201 199 L HA -0.099 4.240 4.340 -0.000 0.000 0.212 199 L C 2.186 178.904 176.870 -0.254 0.000 1.105 199 L CA 1.064 55.743 54.840 -0.268 0.000 0.775 199 L CB -0.439 41.246 42.059 -0.624 0.000 0.913 199 L HN 0.207 nan 8.230 nan 0.000 0.440 200 N N -0.406 118.236 118.700 -0.097 0.000 2.223 200 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 200 N C 1.636 177.129 175.510 -0.028 0.000 1.016 200 N CA 1.812 54.869 53.050 0.011 0.000 0.863 200 N CB 0.070 38.611 38.487 0.091 0.000 0.983 200 N HN 0.109 nan 8.380 nan 0.000 0.429 201 T N 0.094 114.618 114.554 -0.051 0.000 2.937 201 T HA 0.112 4.462 4.350 -0.000 0.000 0.260 201 T C 1.820 176.455 174.700 -0.108 0.000 1.051 201 T CA 0.290 62.355 62.100 -0.060 0.000 1.141 201 T CB -0.086 68.752 68.868 -0.050 0.000 0.879 201 T HN 0.135 nan 8.240 nan 0.000 0.459 202 L N 1.563 122.685 121.223 -0.168 0.000 2.079 202 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 202 L C 2.739 179.410 176.870 -0.330 0.000 1.081 202 L CA 1.374 56.035 54.840 -0.297 0.000 0.752 202 L CB -0.431 41.362 42.059 -0.444 0.000 0.896 202 L HN 0.344 nan 8.230 nan 0.000 0.433 203 R N -1.033 119.355 120.500 -0.187 0.000 2.285 203 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 203 R C 1.555 177.832 176.300 -0.038 0.000 1.068 203 R CA 0.875 56.950 56.100 -0.042 0.000 1.004 203 R CB -0.446 29.890 30.300 0.060 0.000 0.873 203 R HN 0.199 nan 8.270 nan 0.000 0.467 204 V N 0.888 120.763 119.914 -0.065 0.000 2.627 204 V HA -0.113 4.007 4.120 -0.000 0.000 0.239 204 V C 2.509 178.566 176.094 -0.060 0.000 1.077 204 V CA 1.713 63.988 62.300 -0.042 0.000 1.103 204 V CB 0.300 32.104 31.823 -0.030 0.000 0.802 204 V HN 0.553 nan 8.190 nan 0.000 0.482 205 T N -0.914 113.588 114.554 -0.087 0.000 2.995 205 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 205 T C 1.275 175.911 174.700 -0.107 0.000 1.091 205 T CA 0.282 62.330 62.100 -0.086 0.000 1.128 205 T CB -0.357 68.457 68.868 -0.089 0.000 0.891 205 T HN 0.191 nan 8.240 nan 0.000 0.492 206 R N 2.945 123.348 120.500 -0.161 0.000 2.770 206 R HA 0.129 4.469 4.340 -0.000 0.000 0.361 206 R C -0.083 176.164 176.300 -0.088 0.000 0.860 206 R CA 0.040 56.030 56.100 -0.183 0.000 1.071 206 R CB -1.054 29.077 30.300 -0.282 0.000 0.907 206 R HN 0.348 nan 8.270 nan 0.000 0.403 221 A N 2.688 125.505 122.820 -0.006 0.000 2.401 221 A HA 0.609 4.929 4.320 -0.000 0.000 0.259 221 A C 0.244 177.816 177.584 -0.020 0.000 1.103 221 A CA 0.064 52.091 52.037 -0.015 0.000 0.789 221 A CB 0.539 19.521 19.000 -0.031 0.000 1.035 221 A HN 0.570 nan 8.150 nan 0.000 0.491 222 Q N 1.543 121.338 119.800 -0.009 0.000 2.544 222 Q HA 0.732 5.072 4.340 -0.000 0.000 0.291 222 Q C -1.671 174.337 176.000 0.013 0.000 1.068 222 Q CA -0.957 54.848 55.803 0.004 0.000 0.785 222 Q CB 1.228 29.987 28.738 0.034 0.000 1.481 222 Q HN 0.545 nan 8.270 nan 0.000 0.430 223 L N 2.300 123.545 121.223 0.038 0.000 2.260 223 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 223 L C 0.952 177.961 176.870 0.232 0.000 1.057 223 L CA 0.427 55.337 54.840 0.118 0.000 0.811 223 L CB 0.241 42.293 42.059 -0.011 0.000 1.184 223 L HN 1.109 nan 8.230 nan 0.000 0.429 224 G N 4.071 112.996 108.800 0.208 0.000 2.594 224 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.297 224 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.297 224 G C -0.137 174.810 174.900 0.078 0.000 1.273 224 G CA -0.292 44.879 45.100 0.118 0.000 0.974 224 G HN 0.510 nan 8.290 nan 0.000 0.552 225 K N 1.215 121.646 120.400 0.051 0.000 2.206 225 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 225 K C 1.548 178.176 176.600 0.047 0.000 0.967 225 K CA -0.004 56.305 56.287 0.037 0.000 0.844 225 K CB 1.669 34.178 32.500 0.014 0.000 1.099 225 K HN 0.787 nan 8.250 nan 0.000 0.441 226 K N 0.788 121.213 120.400 0.042 0.000 2.113 226 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 226 K C 1.413 178.031 176.600 0.030 0.000 1.047 226 K CA 1.930 58.241 56.287 0.039 0.000 0.928 226 K CB -0.185 32.332 32.500 0.029 0.000 0.716 226 K HN 0.595 nan 8.250 nan 0.000 0.446 227 G N 0.994 109.807 108.800 0.021 0.000 2.920 227 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 227 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 227 G C -0.022 174.884 174.900 0.011 0.000 1.159 227 G CA -0.281 44.827 45.100 0.014 0.000 0.784 227 G HN 0.239 nan 8.290 nan 0.000 0.535 228 K N 1.178 121.586 120.400 0.013 0.000 2.324 228 K HA 0.235 4.555 4.320 -0.000 0.000 0.253 228 K C -0.456 176.150 176.600 0.010 0.000 0.932 228 K CA -0.658 55.630 56.287 0.002 0.000 0.799 228 K CB 1.220 33.712 32.500 -0.014 0.000 1.154 228 K HN -0.055 nan 8.250 nan 0.000 0.425 229 E N 3.015 123.218 120.200 0.005 0.000 2.652 229 E HA -0.162 4.188 4.350 -0.000 0.000 0.255 229 E C -0.030 176.570 176.600 -0.000 0.000 0.952 229 E CA 0.530 56.941 56.400 0.019 0.000 0.947 229 E CB 0.029 29.732 29.700 0.005 0.000 0.912 229 E HN 0.362 nan 8.360 nan 0.000 0.489 230 F N 2.847 122.762 119.950 -0.059 0.000 2.629 230 F HA -0.083 4.444 4.527 -0.000 0.000 0.369 230 F C 0.508 176.229 175.800 -0.133 0.000 1.125 230 F CA 0.925 58.866 58.000 -0.098 0.000 1.330 230 F CB 0.475 39.400 39.000 -0.125 0.000 1.071 230 F HN 0.364 nan 8.300 nan 0.000 0.595 231 E N 4.467 123.720 120.200 -1.579 0.000 2.352 231 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 231 E C -0.136 175.713 176.600 -1.252 0.000 0.930 231 E CA -0.677 55.093 56.400 -1.049 0.000 0.765 231 E CB 1.237 30.682 29.700 -0.424 0.000 1.219 231 E HN 0.544 nan 8.360 nan 0.000 0.434 232 F N 0.892 120.552 119.950 -0.483 0.000 2.202 232 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 232 F C 2.635 178.365 175.800 -0.116 0.000 1.082 232 F CA 1.713 59.632 58.000 -0.135 0.000 1.313 232 F CB -0.247 38.835 39.000 0.137 0.000 1.024 232 F HN 0.445 nan 8.300 nan 0.000 0.495 233 S N -0.142 115.574 115.700 0.027 0.000 2.419 233 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 233 S C 1.609 176.189 174.600 -0.033 0.000 1.016 233 S CA 1.096 59.302 58.200 0.011 0.000 0.974 233 S CB -0.766 62.427 63.200 -0.012 0.000 0.786 233 S HN 0.568 nan 8.310 nan 0.000 0.492 234 Q N 0.596 120.323 119.800 -0.122 0.000 2.515 234 Q HA 0.265 4.605 4.340 -0.000 0.000 0.212 234 Q C 0.070 176.059 176.000 -0.019 0.000 0.970 234 Q CA 0.221 55.968 55.803 -0.093 0.000 0.941 234 Q CB -0.304 28.335 28.738 -0.164 0.000 0.998 234 Q HN 0.569 nan 8.270 nan 0.000 0.518 235 L N 2.893 124.131 121.223 0.025 0.000 2.350 235 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 235 L C -1.691 175.220 176.870 0.067 0.000 1.099 235 L CA -1.864 53.028 54.840 0.086 0.000 0.808 235 L CB 0.610 42.771 42.059 0.171 0.000 1.149 235 L HN -0.074 nan 8.230 nan 0.000 0.442 236 P HA 0.254 nan 4.420 nan 0.000 0.218 236 P C -0.942 176.388 177.300 0.050 0.000 1.793 236 P CA 0.219 63.345 63.100 0.044 0.000 0.941 236 P CB 0.006 31.726 31.700 0.034 0.000 1.919 237 L N 0.198 121.460 121.223 0.064 0.000 2.506 237 L HA 0.398 4.738 4.340 -0.000 0.000 0.257 237 L C 0.019 176.934 176.870 0.075 0.000 0.964 237 L CA -1.086 53.794 54.840 0.067 0.000 0.836 237 L CB 2.572 44.676 42.059 0.076 0.000 1.384 237 L HN -0.232 nan 8.230 nan 0.000 0.410 238 K N 2.409 122.852 120.400 0.072 0.000 2.349 238 K HA 0.470 4.790 4.320 -0.000 0.000 0.288 238 K C -0.930 175.724 176.600 0.090 0.000 1.058 238 K CA -0.245 56.093 56.287 0.085 0.000 0.953 238 K CB 1.439 33.993 32.500 0.091 0.000 0.997 238 K HN 0.263 nan 8.250 nan 0.000 0.477 239 V N 3.516 123.475 119.914 0.074 0.000 2.525 239 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 239 V C -0.257 175.828 176.094 -0.015 0.000 1.034 239 V CA -0.805 61.491 62.300 -0.007 0.000 0.863 239 V CB 1.869 33.690 31.823 -0.004 0.000 0.999 239 V HN 0.680 nan 8.190 nan 0.000 0.423 240 E N 3.051 123.179 120.200 -0.120 0.000 2.336 240 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 240 E C -1.768 174.671 176.600 -0.268 0.000 0.906 240 E CA -0.681 55.670 56.400 -0.082 0.000 0.781 240 E CB 2.911 32.584 29.700 -0.046 0.000 1.261 240 E HN 0.480 nan 8.360 nan 0.000 0.436 241 F N 1.610 121.411 119.950 -0.248 0.000 2.520 241 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 241 F C -0.609 175.069 175.800 -0.203 0.000 1.103 241 F CA -0.832 57.015 58.000 -0.256 0.000 0.926 241 F CB 1.332 40.197 39.000 -0.224 0.000 1.154 241 F HN 0.274 nan 8.300 nan 0.000 0.453 242 L N -0.549 120.650 121.223 -0.039 0.000 2.491 242 L HA 0.748 5.088 4.340 -0.000 0.000 0.254 242 L C -1.368 175.482 176.870 -0.033 0.000 1.048 242 L CA -1.115 53.699 54.840 -0.042 0.000 0.855 242 L CB 1.782 43.784 42.059 -0.094 0.000 1.466 242 L HN 0.512 nan 8.230 nan 0.000 0.409 243 E N 0.040 120.230 120.200 -0.018 0.000 2.221 243 E HA 0.780 5.130 4.350 -0.000 0.000 0.268 243 E C -1.044 175.552 176.600 -0.006 0.000 0.933 243 E CA -0.669 55.724 56.400 -0.012 0.000 0.809 243 E CB 2.155 31.852 29.700 -0.004 0.000 1.190 243 E HN 0.975 nan 8.360 nan 0.000 0.406 244 C N -0.779 118.522 119.300 0.001 0.000 3.259 244 C HA 0.819 5.279 4.460 -0.000 0.000 0.344 244 C C -0.971 174.031 174.990 0.020 0.000 1.401 244 C CA -0.883 58.143 59.018 0.013 0.000 1.219 244 C CB 1.259 29.007 27.740 0.014 0.000 1.521 244 C HN 0.622 nan 8.230 nan 0.000 0.455 245 S N -0.614 115.103 115.700 0.028 0.000 2.614 245 S HA 0.701 5.171 4.470 -0.000 0.000 0.275 245 S C 0.320 174.945 174.600 0.041 0.000 1.161 245 S CA 0.352 58.571 58.200 0.033 0.000 0.969 245 S CB 1.561 64.778 63.200 0.029 0.000 1.059 245 S HN 2.163 nan 8.310 nan 0.000 0.482 246 A N 4.344 127.195 122.820 0.051 0.000 2.178 246 A HA 0.361 4.681 4.320 -0.000 0.000 0.211 246 A C 0.901 178.540 177.584 0.091 0.000 1.157 246 A CA 0.572 52.647 52.037 0.063 0.000 0.780 246 A CB 0.059 19.095 19.000 0.060 0.000 0.828 246 A HN 0.669 nan 8.150 nan 0.000 0.476 256 A N 0.144 122.988 122.820 0.039 0.000 2.326 256 A HA 0.840 5.160 4.320 -0.000 0.000 0.303 256 A C -0.639 176.965 177.584 0.034 0.000 1.164 256 A CA -0.145 51.916 52.037 0.039 0.000 0.929 256 A CB 0.595 19.624 19.000 0.049 0.000 1.363 256 A HN 0.917 nan 8.150 nan 0.000 0.498 257 D N -0.119 120.301 120.400 0.033 0.000 2.456 257 D HA 0.382 5.022 4.640 -0.000 0.000 0.287 257 D C -0.056 176.265 176.300 0.036 0.000 1.186 257 D CA -0.191 53.828 54.000 0.032 0.000 0.916 257 D CB -0.268 40.547 40.800 0.026 0.000 1.029 257 D HN 0.419 nan 8.370 nan 0.000 0.498 258 I N -1.105 119.491 120.570 0.044 0.000 3.833 258 I HA 0.249 4.419 4.170 -0.000 0.000 0.328 258 I C 1.186 177.343 176.117 0.066 0.000 1.554 258 I CA -0.562 60.769 61.300 0.052 0.000 1.116 258 I CB 0.655 38.686 38.000 0.052 0.000 1.182 258 I HN -0.026 nan 8.210 nan 0.000 0.459 259 Q N 1.922 121.758 119.800 0.060 0.000 2.030 259 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 259 Q C 1.260 177.309 176.000 0.082 0.000 0.986 259 Q CA 2.087 57.931 55.803 0.068 0.000 0.843 259 Q CB -0.202 28.567 28.738 0.052 0.000 0.904 259 Q HN 0.608 nan 8.270 nan 0.000 0.420 260 D N 0.500 120.942 120.400 0.070 0.000 2.144 260 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 260 D C 2.049 178.423 176.300 0.122 0.000 0.984 260 D CA 0.536 54.586 54.000 0.083 0.000 0.834 260 D CB -0.219 40.612 40.800 0.052 0.000 0.955 260 D HN 0.107 nan 8.370 nan 0.000 0.465 261 L N 1.394 122.677 121.223 0.101 0.000 2.046 261 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 261 L C 1.849 178.852 176.870 0.221 0.000 1.077 261 L CA 1.759 56.679 54.840 0.134 0.000 0.747 261 L CB -0.389 41.722 42.059 0.087 0.000 0.896 261 L HN -0.036 nan 8.230 nan 0.000 0.432 262 E N -0.737 119.571 120.200 0.180 0.000 2.204 262 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 262 E C 2.098 178.822 176.600 0.207 0.000 0.989 262 E CA 0.829 57.362 56.400 0.221 0.000 0.824 262 E CB -0.062 29.765 29.700 0.212 0.000 0.756 262 E HN 0.491 nan 8.360 nan 0.000 0.477 263 K N 0.353 120.859 120.400 0.177 0.000 2.001 263 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 263 K C 1.859 178.568 176.600 0.181 0.000 1.048 263 K CA 1.310 57.685 56.287 0.148 0.000 0.932 263 K CB -0.189 32.386 32.500 0.125 0.000 0.715 263 K HN 0.149 nan 8.250 nan 0.000 0.437 264 W N 1.630 122.949 121.300 0.031 0.000 2.335 264 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 264 W C 1.493 178.026 176.519 0.024 0.000 1.213 264 W CA 1.378 58.731 57.345 0.015 0.000 1.274 264 W CB -0.293 29.162 29.460 -0.009 0.000 1.148 264 W HN 0.010 nan 8.180 nan 0.000 0.498 265 L N 0.461 121.845 121.223 0.269 0.000 2.079 265 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 265 L C 2.744 179.600 176.870 -0.023 0.000 1.081 265 L CA 1.517 56.402 54.840 0.076 0.000 0.752 265 L CB -1.292 40.918 42.059 0.250 0.000 0.896 265 L HN 0.139 nan 8.230 nan 0.000 0.433 266 A N 0.111 122.963 122.820 0.054 0.000 1.858 266 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 266 A C 2.365 179.899 177.584 -0.083 0.000 1.190 266 A CA 2.075 54.119 52.037 0.012 0.000 0.617 266 A CB -0.546 18.477 19.000 0.038 0.000 0.827 266 A HN 0.340 nan 8.150 nan 0.000 0.443 267 K N -0.082 120.245 120.400 -0.120 0.000 2.113 267 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 267 K C 1.525 177.963 176.600 -0.270 0.000 1.047 267 K CA 2.027 58.211 56.287 -0.171 0.000 0.928 267 K CB -0.408 31.997 32.500 -0.158 0.000 0.716 267 K HN 0.648 nan 8.250 nan 0.000 0.446 268 I N -2.001 118.298 120.570 -0.452 0.000 3.793 268 I HA 0.261 4.431 4.170 -0.000 0.000 0.315 268 I C 0.610 176.566 176.117 -0.269 0.000 1.275 268 I CA -0.372 60.656 61.300 -0.453 0.000 1.214 268 I CB -0.071 37.434 38.000 -0.825 0.000 1.018 268 I HN -0.007 nan 8.210 nan 0.000 0.439 269 A N 0.000 122.708 122.820 -0.186 0.000 2.254 269 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 269 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 269 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 269 A HN 0.000 nan 8.150 nan 0.000 0.486