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 3ksm_1_A DATA FIRST_RESID 39 DATA SEQUENCE PKLLLVLKGD SNAYWRQVYL GAQKAADEAG VTLLHRSTKD DGDIAGQIQI DATA SEQUENCE LSYHLSQAPP DALILAPNSA EDLTPSVAQY RARNIPVLVV DSDLAGDAHQ DATA SEQUENCE GLVATDNYAA GQLAARALLA TLDLSKERNI ALLRLRAGNA STDQREQGFL DATA SEQUENCE DVLRKHDKIR IIAAPYAGDD RGAARSEXLR LLKETPTIDG LFTPNESTTI DATA SEQUENCE GALVAIRQSG XSKQFGFIGF DQTEELEAAX YAGEISNLVV QNPEYXGYLA DATA SEQUENCE VQRALDLVRG KPIPAFTDTG VRLLQE 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.313 177.300 0.021 0.000 1.155 39 P CA 0.000 63.109 63.100 0.015 0.000 0.800 39 P CB 0.000 31.706 31.700 0.009 0.000 0.726 40 K N 2.074 122.491 120.400 0.029 0.000 2.345 40 K HA 0.757 5.079 4.320 0.003 0.000 0.255 40 K C -1.398 175.227 176.600 0.042 0.000 0.934 40 K CA -0.777 55.533 56.287 0.038 0.000 0.801 40 K CB 1.176 33.704 32.500 0.046 0.000 1.137 40 K HN 0.401 nan 8.250 nan 0.000 0.424 41 L N 4.308 125.555 121.223 0.039 0.000 2.341 41 L HA 0.483 4.824 4.340 0.003 0.000 0.278 41 L C -0.952 175.941 176.870 0.040 0.000 1.005 41 L CA -1.423 53.439 54.840 0.037 0.000 0.818 41 L CB 1.615 43.686 42.059 0.020 0.000 1.259 41 L HN 0.610 nan 8.230 nan 0.000 0.418 42 L N 4.379 125.621 121.223 0.032 0.000 2.287 42 L HA 0.547 4.889 4.340 0.003 0.000 0.287 42 L C -0.992 175.875 176.870 -0.006 0.000 1.022 42 L CA -0.321 54.518 54.840 -0.001 0.000 0.814 42 L CB 1.505 43.552 42.059 -0.021 0.000 1.217 42 L HN 0.492 nan 8.230 nan 0.000 0.420 43 L N 6.569 127.811 121.223 0.031 0.000 2.287 43 L HA 0.670 5.011 4.340 0.003 0.000 0.287 43 L C -1.207 175.712 176.870 0.083 0.000 1.022 43 L CA -0.144 54.740 54.840 0.073 0.000 0.814 43 L CB 1.629 43.773 42.059 0.143 0.000 1.217 43 L HN 0.413 nan 8.230 nan 0.000 0.420 44 V N 6.901 126.811 119.914 -0.007 0.000 2.349 44 V HA 0.408 4.530 4.120 0.003 0.000 0.284 44 V C 0.276 176.303 176.094 -0.111 0.000 1.014 44 V CA -0.458 61.796 62.300 -0.077 0.000 0.826 44 V CB 1.150 32.893 31.823 -0.134 0.000 1.009 44 V HN 0.706 nan 8.190 nan 0.000 0.431 45 L N 3.409 124.548 121.223 -0.140 0.000 2.569 45 L HA 0.505 4.847 4.340 0.003 0.000 0.247 45 L C 1.601 178.105 176.870 -0.609 0.000 1.135 45 L CA -0.714 53.871 54.840 -0.425 0.000 0.812 45 L CB 0.692 42.482 42.059 -0.449 0.000 1.431 45 L HN 0.471 nan 8.230 nan 0.000 0.499 46 K N -0.067 119.670 120.400 -1.104 0.000 2.217 46 K HA 0.134 4.456 4.320 0.003 0.000 0.202 46 K C 0.548 176.875 176.600 -0.455 0.000 1.051 46 K CA 0.701 56.602 56.287 -0.643 0.000 0.952 46 K CB 0.131 32.391 32.500 -0.401 0.000 0.736 46 K HN 0.795 nan 8.250 nan 0.000 0.453 47 G N 0.553 109.002 108.800 -0.585 0.000 2.345 47 G HA2 -0.088 3.874 3.960 0.003 0.000 0.285 47 G HA3 -0.088 3.874 3.960 0.003 0.000 0.285 47 G C -1.588 173.230 174.900 -0.135 0.000 1.297 47 G CA -0.571 44.379 45.100 -0.249 0.000 0.875 47 G HN 0.017 nan 8.290 nan 0.000 0.506 48 D N -0.694 119.728 120.400 0.036 0.000 2.593 48 D HA 0.385 5.027 4.640 0.003 0.000 0.241 48 D C 1.593 178.015 176.300 0.204 0.000 1.257 48 D CA 0.503 54.597 54.000 0.158 0.000 0.828 48 D CB 0.365 41.215 40.800 0.084 0.000 1.049 48 D HN 0.209 nan 8.370 nan 0.000 0.490 49 S N -0.458 115.383 115.700 0.235 0.000 2.593 49 S HA 0.168 4.639 4.470 0.003 0.000 0.217 49 S C 0.437 175.156 174.600 0.198 0.000 0.966 49 S CA -0.177 58.132 58.200 0.181 0.000 0.914 49 S CB 0.088 63.373 63.200 0.141 0.000 0.776 49 S HN 0.250 nan 8.310 nan 0.000 0.523 50 N N -0.008 118.870 118.700 0.295 0.000 2.260 50 N HA 0.406 5.148 4.740 0.003 0.000 0.293 50 N C 0.360 175.973 175.510 0.173 0.000 1.058 50 N CA -0.148 53.000 53.050 0.163 0.000 0.824 50 N CB 1.891 40.387 38.487 0.015 0.000 1.551 50 N HN 0.081 nan 8.380 nan 0.000 0.475 51 A N 1.658 124.543 122.820 0.108 0.000 2.015 51 A HA -0.197 4.125 4.320 0.003 0.000 0.219 51 A C 1.771 179.407 177.584 0.086 0.000 1.163 51 A CA 1.114 53.213 52.037 0.104 0.000 0.646 51 A CB -0.768 18.274 19.000 0.069 0.000 0.806 51 A HN 0.791 nan 8.150 nan 0.000 0.448 52 Y N -0.466 119.753 120.300 -0.135 0.000 2.096 52 Y HA -0.384 4.167 4.550 0.003 0.000 0.276 52 Y C 2.005 177.785 175.900 -0.200 0.000 1.209 52 Y CA 2.346 60.292 58.100 -0.257 0.000 1.137 52 Y CB -0.625 37.526 38.460 -0.516 0.000 0.956 52 Y HN 0.511 nan 8.280 nan 0.000 0.506 53 W N -0.072 121.320 121.300 0.153 0.000 2.374 53 W HA -0.129 4.532 4.660 0.002 0.000 0.288 53 W C 2.766 179.289 176.519 0.007 0.000 1.218 53 W CA 1.166 58.548 57.345 0.062 0.000 1.245 53 W CB -0.404 29.147 29.460 0.152 0.000 1.126 53 W HN -0.055 nan 8.180 nan 0.000 0.545 54 R N 0.570 121.206 120.500 0.228 0.000 2.096 54 R HA -0.203 4.139 4.340 0.003 0.000 0.235 54 R C 2.188 178.550 176.300 0.104 0.000 1.127 54 R CA 1.560 57.771 56.100 0.185 0.000 0.968 54 R CB -0.230 30.159 30.300 0.148 0.000 0.861 54 R HN 0.082 nan 8.270 nan 0.000 0.440 55 Q N -0.075 119.711 119.800 -0.023 0.000 2.079 55 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 55 Q C 2.253 178.184 176.000 -0.116 0.000 0.974 55 Q CA 1.416 57.163 55.803 -0.093 0.000 0.840 55 Q CB -0.313 28.325 28.738 -0.167 0.000 0.898 55 Q HN 0.267 nan 8.270 nan 0.000 0.430 56 V N 0.743 120.562 119.914 -0.158 0.000 2.295 56 V HA -0.274 3.848 4.120 0.003 0.000 0.246 56 V C 2.157 178.241 176.094 -0.017 0.000 1.049 56 V CA 1.984 64.238 62.300 -0.076 0.000 1.024 56 V CB -0.874 30.966 31.823 0.028 0.000 0.648 56 V HN 0.297 nan 8.190 nan 0.000 0.447 57 Y N 0.622 120.872 120.300 -0.083 0.000 2.145 57 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 57 Y C 2.183 178.032 175.900 -0.085 0.000 1.145 57 Y CA 1.598 59.599 58.100 -0.165 0.000 1.148 57 Y CB -0.429 37.843 38.460 -0.314 0.000 0.981 57 Y HN 0.148 nan 8.280 nan 0.000 0.507 58 L N -0.189 120.826 121.223 -0.348 0.000 2.042 58 L HA -0.182 4.160 4.340 0.003 0.000 0.210 58 L C 2.750 179.468 176.870 -0.253 0.000 1.076 58 L CA 1.379 56.002 54.840 -0.362 0.000 0.749 58 L CB -1.232 40.757 42.059 -0.117 0.000 0.893 58 L HN 0.449 nan 8.230 nan 0.000 0.432 59 G N -0.564 108.156 108.800 -0.134 0.000 2.421 59 G HA2 -0.257 3.705 3.960 0.003 0.000 0.216 59 G HA3 -0.257 3.705 3.960 0.003 0.000 0.216 59 G C 1.763 176.663 174.900 0.001 0.000 1.171 59 G CA 0.806 45.905 45.100 -0.000 0.000 0.775 59 G HN 0.473 nan 8.290 nan 0.000 0.543 60 A N 0.122 122.871 122.820 -0.118 0.000 1.902 60 A HA -0.092 4.230 4.320 0.003 0.000 0.217 60 A C 2.322 179.798 177.584 -0.179 0.000 1.181 60 A CA 2.276 54.234 52.037 -0.131 0.000 0.623 60 A CB -0.455 18.483 19.000 -0.103 0.000 0.818 60 A HN 0.413 nan 8.150 nan 0.000 0.443 61 Q N 0.110 119.703 119.800 -0.345 0.000 2.079 61 Q HA -0.149 4.193 4.340 0.003 0.000 0.200 61 Q C 2.017 177.935 176.000 -0.136 0.000 0.974 61 Q CA 2.209 57.832 55.803 -0.299 0.000 0.840 61 Q CB -0.295 28.106 28.738 -0.562 0.000 0.898 61 Q HN 0.680 nan 8.270 nan 0.000 0.430 62 K N -0.690 119.658 120.400 -0.086 0.000 2.009 62 K HA -0.186 4.136 4.320 0.003 0.000 0.210 62 K C 1.885 178.536 176.600 0.086 0.000 1.049 62 K CA 1.514 57.826 56.287 0.043 0.000 0.929 62 K CB -0.386 32.182 32.500 0.114 0.000 0.714 62 K HN 0.248 nan 8.250 nan 0.000 0.440 63 A N 0.879 123.710 122.820 0.018 0.000 1.902 63 A HA -0.087 4.235 4.320 0.003 0.000 0.217 63 A C 2.332 179.824 177.584 -0.154 0.000 1.181 63 A CA 1.885 53.763 52.037 -0.264 0.000 0.623 63 A CB -0.827 17.765 19.000 -0.680 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 A N 0.094 122.849 122.820 -0.108 0.000 1.902 64 A HA -0.172 4.150 4.320 0.003 0.000 0.217 64 A C 1.759 179.323 177.584 -0.033 0.000 1.181 64 A CA 1.886 53.884 52.037 -0.065 0.000 0.623 64 A CB -0.605 18.369 19.000 -0.042 0.000 0.818 64 A HN 0.450 nan 8.150 nan 0.000 0.443 65 D N -0.066 120.320 120.400 -0.022 0.000 2.123 65 D HA -0.143 4.498 4.640 0.003 0.000 0.196 65 D C 1.916 178.219 176.300 0.004 0.000 0.992 65 D CA 1.554 55.553 54.000 -0.002 0.000 0.833 65 D CB -0.429 40.373 40.800 0.004 0.000 0.954 65 D HN 0.666 nan 8.370 nan 0.000 0.455 66 E N 0.362 120.567 120.200 0.009 0.000 2.110 66 E HA -0.079 4.272 4.350 0.003 0.000 0.193 66 E C 1.935 178.534 176.600 -0.002 0.000 0.988 66 E CA 0.981 57.392 56.400 0.019 0.000 0.804 66 E CB -0.031 29.701 29.700 0.052 0.000 0.745 66 E HN 0.201 nan 8.360 nan 0.000 0.458 67 A N 0.426 123.231 122.820 -0.025 0.000 2.119 67 A HA 0.187 4.509 4.320 0.003 0.000 0.216 67 A C 1.750 179.327 177.584 -0.013 0.000 1.152 67 A CA 0.830 52.851 52.037 -0.027 0.000 0.708 67 A CB -0.325 18.645 19.000 -0.050 0.000 0.805 67 A HN 0.323 nan 8.150 nan 0.000 0.460 68 G N -0.720 108.076 108.800 -0.007 0.000 2.198 68 G HA2 -0.060 3.902 3.960 0.003 0.000 0.257 68 G HA3 -0.060 3.902 3.960 0.003 0.000 0.257 68 G C 0.212 175.113 174.900 0.002 0.000 1.042 68 G CA 0.627 45.727 45.100 0.001 0.000 0.791 68 G HN 1.794 nan 8.290 nan 0.000 0.502 69 V N -3.143 116.769 119.914 -0.002 0.000 2.815 69 V HA 0.911 5.033 4.120 0.003 0.000 0.314 69 V C 0.467 176.568 176.094 0.013 0.000 1.064 69 V CA -0.424 61.878 62.300 0.003 0.000 0.952 69 V CB 1.912 33.732 31.823 -0.005 0.000 1.020 69 V HN 0.379 nan 8.190 nan 0.000 0.439 70 T N 5.371 119.939 114.554 0.023 0.000 2.814 70 T HA 0.514 4.865 4.350 0.003 0.000 0.297 70 T C -0.421 174.306 174.700 0.044 0.000 0.956 70 T CA 0.206 62.328 62.100 0.037 0.000 1.123 70 T CB 0.721 69.614 68.868 0.041 0.000 0.902 70 T HN 0.787 nan 8.240 nan 0.000 0.528 71 L N 5.266 126.526 121.223 0.061 0.000 2.305 71 L HA 0.581 4.922 4.340 0.003 0.000 0.284 71 L C -1.301 175.638 176.870 0.115 0.000 1.013 71 L CA -0.676 54.212 54.840 0.081 0.000 0.819 71 L CB 0.748 42.858 42.059 0.084 0.000 1.227 71 L HN 0.426 nan 8.230 nan 0.000 0.417 72 L N 5.168 126.448 121.223 0.095 0.000 2.307 72 L HA 0.475 4.817 4.340 0.003 0.000 0.282 72 L C -0.671 176.269 176.870 0.117 0.000 1.051 72 L CA -0.226 54.664 54.840 0.083 0.000 0.804 72 L CB 1.150 43.227 42.059 0.030 0.000 1.197 72 L HN 0.640 nan 8.230 nan 0.000 0.431 73 H N 4.096 123.151 119.070 -0.025 0.000 2.658 73 H HA 0.647 5.205 4.556 0.003 0.000 0.337 73 H C -1.280 173.974 175.328 -0.124 0.000 1.009 73 H CA -0.709 55.295 56.048 -0.073 0.000 1.231 73 H CB 0.898 30.588 29.762 -0.120 0.000 1.508 73 H HN 0.362 nan 8.280 nan 0.000 0.517 74 R N 4.399 124.621 120.500 -0.463 0.000 2.539 74 R HA 0.402 4.744 4.340 0.003 0.000 0.295 74 R C -1.234 174.813 176.300 -0.421 0.000 1.138 74 R CA -0.581 55.258 56.100 -0.434 0.000 0.936 74 R CB 1.578 31.708 30.300 -0.282 0.000 1.182 74 R HN 0.667 nan 8.270 nan 0.000 0.459 75 S N 0.384 115.799 115.700 -0.474 0.000 2.599 75 S HA 0.470 4.942 4.470 0.003 0.000 0.287 75 S C 0.042 174.508 174.600 -0.224 0.000 1.105 75 S CA -0.758 57.253 58.200 -0.315 0.000 0.899 75 S CB 2.110 65.127 63.200 -0.305 0.000 1.100 75 S HN 0.587 nan 8.310 nan 0.000 0.482 76 T N -0.466 113.984 114.554 -0.174 0.000 2.856 76 T HA 0.247 4.599 4.350 0.003 0.000 0.306 76 T C 1.112 175.749 174.700 -0.106 0.000 1.062 76 T CA -0.388 61.638 62.100 -0.124 0.000 1.083 76 T CB 0.424 69.232 68.868 -0.100 0.000 0.984 76 T HN 0.667 nan 8.240 nan 0.000 0.542 77 K N 0.417 120.773 120.400 -0.074 0.000 2.032 77 K HA -0.109 4.212 4.320 0.003 0.000 0.209 77 K C -0.041 176.546 176.600 -0.022 0.000 1.048 77 K CA 1.310 57.570 56.287 -0.044 0.000 0.927 77 K CB -0.010 32.470 32.500 -0.033 0.000 0.712 77 K HN 0.687 nan 8.250 nan 0.000 0.441 78 D N 1.271 121.657 120.400 -0.024 0.000 2.192 78 D HA 0.134 4.776 4.640 0.003 0.000 0.246 78 D C -0.970 175.324 176.300 -0.009 0.000 1.042 78 D CA -0.451 53.549 54.000 0.000 0.000 0.847 78 D CB 1.621 42.422 40.800 0.001 0.000 1.186 78 D HN 0.050 nan 8.370 nan 0.000 0.461 79 D N -0.208 120.213 120.400 0.034 0.000 2.472 79 D HA 0.361 5.002 4.640 0.003 0.000 0.237 79 D C 1.487 177.801 176.300 0.023 0.000 1.141 79 D CA 1.121 55.148 54.000 0.046 0.000 0.875 79 D CB 0.578 41.477 40.800 0.166 0.000 1.192 79 D HN 0.626 nan 8.370 nan 0.000 0.450 80 G N 2.195 110.996 108.800 0.002 0.000 2.175 80 G HA2 -0.272 3.690 3.960 0.003 0.000 0.244 80 G HA3 -0.272 3.690 3.960 0.003 0.000 0.244 80 G C 0.293 175.180 174.900 -0.023 0.000 0.982 80 G CA -0.001 45.096 45.100 -0.005 0.000 0.641 80 G HN 0.630 nan 8.290 nan 0.000 0.527 81 D N 1.022 121.402 120.400 -0.033 0.000 2.498 81 D HA 0.367 5.009 4.640 0.003 0.000 0.229 81 D C 1.870 178.144 176.300 -0.043 0.000 1.188 81 D CA -0.312 53.666 54.000 -0.037 0.000 1.028 81 D CB -0.555 40.219 40.800 -0.042 0.000 1.087 81 D HN 0.398 nan 8.370 nan 0.000 0.510 82 I N 1.855 122.403 120.570 -0.036 0.000 2.142 82 I HA -0.283 3.889 4.170 0.003 0.000 0.240 82 I C 2.384 178.483 176.117 -0.030 0.000 1.078 82 I CA 1.090 62.369 61.300 -0.035 0.000 1.343 82 I CB -0.214 37.767 38.000 -0.031 0.000 1.046 82 I HN 0.352 nan 8.210 nan 0.000 0.405 83 A N 1.078 123.883 122.820 -0.025 0.000 1.908 83 A HA -0.152 4.170 4.320 0.003 0.000 0.218 83 A C 2.450 180.023 177.584 -0.019 0.000 1.181 83 A CA 2.036 54.062 52.037 -0.017 0.000 0.627 83 A CB -1.522 17.468 19.000 -0.016 0.000 0.818 83 A HN 0.480 nan 8.150 nan 0.000 0.445 84 G N -1.183 107.600 108.800 -0.029 0.000 2.422 84 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 84 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 84 G C 1.639 176.517 174.900 -0.038 0.000 1.146 84 G CA 1.088 46.165 45.100 -0.037 0.000 0.769 84 G HN 0.620 nan 8.290 nan 0.000 0.547 85 Q N -0.345 119.427 119.800 -0.046 0.000 2.079 85 Q HA 0.011 4.353 4.340 0.003 0.000 0.200 85 Q C 2.575 178.563 176.000 -0.019 0.000 0.974 85 Q CA 0.796 56.567 55.803 -0.053 0.000 0.840 85 Q CB -0.166 28.526 28.738 -0.076 0.000 0.898 85 Q HN 0.557 nan 8.270 nan 0.000 0.430 86 I N 0.557 121.123 120.570 -0.007 0.000 2.286 86 I HA -0.325 3.846 4.170 0.003 0.000 0.248 86 I C 2.353 178.502 176.117 0.054 0.000 1.115 86 I CA 1.287 62.600 61.300 0.021 0.000 1.392 86 I CB -0.129 37.880 38.000 0.015 0.000 1.065 86 I HN 0.311 nan 8.210 nan 0.000 0.418 87 Q N 0.389 120.213 119.800 0.039 0.000 2.079 87 Q HA -0.169 4.173 4.340 0.003 0.000 0.200 87 Q C 2.362 178.427 176.000 0.109 0.000 0.974 87 Q CA 1.477 57.315 55.803 0.059 0.000 0.840 87 Q CB -0.058 28.691 28.738 0.018 0.000 0.898 87 Q HN 0.521 nan 8.270 nan 0.000 0.430 88 I N 0.578 121.199 120.570 0.086 0.000 2.163 88 I HA -0.323 3.849 4.170 0.003 0.000 0.243 88 I C 2.150 178.455 176.117 0.313 0.000 1.085 88 I CA 1.180 62.583 61.300 0.171 0.000 1.347 88 I CB -0.284 37.750 38.000 0.056 0.000 1.044 88 I HN 0.219 nan 8.210 nan 0.000 0.408 89 L N 0.337 121.678 121.223 0.198 0.000 2.012 89 L HA -0.228 4.114 4.340 0.003 0.000 0.210 89 L C 2.834 179.930 176.870 0.377 0.000 1.073 89 L CA 1.920 56.923 54.840 0.272 0.000 0.748 89 L CB -0.818 41.322 42.059 0.134 0.000 0.891 89 L HN 0.395 nan 8.230 nan 0.000 0.431 90 S N -1.149 114.700 115.700 0.249 0.000 2.402 90 S HA -0.255 4.216 4.470 0.003 0.000 0.229 90 S C 2.021 176.707 174.600 0.142 0.000 1.021 90 S CA 0.805 59.109 58.200 0.173 0.000 0.974 90 S CB -0.817 62.451 63.200 0.113 0.000 0.800 90 S HN 0.460 nan 8.310 nan 0.000 0.484 91 Y N 2.199 122.527 120.300 0.047 0.000 2.145 91 Y HA -0.166 4.386 4.550 0.003 0.000 0.286 91 Y C 2.358 178.179 175.900 -0.133 0.000 1.145 91 Y CA 2.169 60.231 58.100 -0.064 0.000 1.148 91 Y CB -0.582 37.811 38.460 -0.111 0.000 0.981 91 Y HN 0.373 nan 8.280 nan 0.000 0.507 92 H N -1.224 117.975 119.070 0.215 0.000 2.428 92 H HA -0.095 4.463 4.556 0.003 0.000 0.296 92 H C 1.908 177.242 175.328 0.010 0.000 1.062 92 H CA 1.336 57.461 56.048 0.128 0.000 1.350 92 H CB -0.287 29.604 29.762 0.215 0.000 1.403 92 H HN 0.337 nan 8.280 nan 0.000 0.533 93 L N 0.619 121.885 121.223 0.071 0.000 2.012 93 L HA -0.206 4.136 4.340 0.003 0.000 0.210 93 L C 2.366 179.133 176.870 -0.172 0.000 1.073 93 L CA 2.068 56.782 54.840 -0.210 0.000 0.748 93 L CB -0.751 41.096 42.059 -0.354 0.000 0.891 93 L HN 0.361 nan 8.230 nan 0.000 0.431 94 S N -2.018 113.587 115.700 -0.159 0.000 2.362 94 S HA -0.122 4.349 4.470 0.003 0.000 0.221 94 S C 1.798 176.262 174.600 -0.227 0.000 1.032 94 S CA 0.705 58.795 58.200 -0.183 0.000 0.973 94 S CB -0.412 62.683 63.200 -0.175 0.000 0.849 94 S HN 0.541 nan 8.310 nan 0.000 0.465 95 Q N 1.273 120.862 119.800 -0.352 0.000 2.259 95 Q HA 0.449 4.791 4.340 0.003 0.000 0.201 95 Q C 0.588 176.449 176.000 -0.233 0.000 0.938 95 Q CA 1.070 56.631 55.803 -0.403 0.000 0.872 95 Q CB 0.191 28.422 28.738 -0.844 0.000 0.971 95 Q HN 0.681 nan 8.270 nan 0.000 0.494 96 A N 2.322 125.049 122.820 -0.155 0.000 3.300 96 A HA 0.390 4.712 4.320 0.003 0.000 0.300 96 A C -2.593 175.036 177.584 0.076 0.000 1.099 96 A CA -1.087 50.945 52.037 -0.009 0.000 0.846 96 A CB 0.528 19.563 19.000 0.059 0.000 1.255 96 A HN -0.101 nan 8.150 nan 0.000 0.519 97 P HA 0.325 nan 4.420 nan 0.000 0.271 97 P C -2.651 174.691 177.300 0.070 0.000 1.216 97 P CA -0.593 62.526 63.100 0.032 0.000 0.771 97 P CB 0.901 32.569 31.700 -0.054 0.000 0.864 98 P HA 0.244 nan 4.420 nan 0.000 0.281 98 P C 0.141 177.494 177.300 0.087 0.000 1.281 98 P CA -0.262 62.903 63.100 0.108 0.000 0.811 98 P CB 1.389 33.172 31.700 0.137 0.000 1.154 99 D N -1.016 119.425 120.400 0.069 0.000 2.289 99 D HA 0.188 4.829 4.640 0.003 0.000 0.207 99 D C 0.550 176.891 176.300 0.068 0.000 0.966 99 D CA 0.982 55.015 54.000 0.055 0.000 0.868 99 D CB 0.488 41.310 40.800 0.037 0.000 0.943 99 D HN 0.466 nan 8.370 nan 0.000 0.514 100 A N 0.258 123.125 122.820 0.079 0.000 2.612 100 A HA 0.509 4.831 4.320 0.003 0.000 0.293 100 A C -1.968 175.661 177.584 0.076 0.000 1.075 100 A CA -0.653 51.433 52.037 0.081 0.000 0.680 100 A CB 1.527 20.555 19.000 0.047 0.000 1.279 100 A HN 0.047 nan 8.150 nan 0.000 0.411 101 L N 1.390 122.642 121.223 0.049 0.000 2.322 101 L HA 0.804 5.145 4.340 0.003 0.000 0.281 101 L C -1.240 175.601 176.870 -0.048 0.000 1.014 101 L CA -0.352 54.465 54.840 -0.039 0.000 0.815 101 L CB 0.990 42.912 42.059 -0.228 0.000 1.247 101 L HN 0.535 nan 8.230 nan 0.000 0.421 102 I N 6.179 126.723 120.570 -0.043 0.000 2.355 102 I HA 0.404 4.576 4.170 0.003 0.000 0.288 102 I C -1.070 175.019 176.117 -0.047 0.000 0.999 102 I CA -0.564 60.720 61.300 -0.026 0.000 1.163 102 I CB 1.666 39.667 38.000 0.001 0.000 1.316 102 I HN 0.475 nan 8.210 nan 0.000 0.454 103 L N 6.757 127.945 121.223 -0.059 0.000 2.362 103 L HA 0.798 5.139 4.340 0.003 0.000 0.275 103 L C -0.404 176.438 176.870 -0.048 0.000 0.998 103 L CA -0.299 54.490 54.840 -0.085 0.000 0.820 103 L CB 1.767 43.742 42.059 -0.139 0.000 1.270 103 L HN 0.627 nan 8.230 nan 0.000 0.415 104 A N 6.988 129.774 122.820 -0.056 0.000 2.444 104 A HA 0.702 5.024 4.320 0.003 0.000 0.332 104 A C -2.568 174.974 177.584 -0.070 0.000 1.430 104 A CA -1.433 50.595 52.037 -0.015 0.000 0.975 104 A CB -0.415 18.590 19.000 0.007 0.000 1.147 104 A HN 0.518 nan 8.150 nan 0.000 0.524 105 P HA 0.090 nan 4.420 nan 0.000 0.276 105 P C 0.244 177.520 177.300 -0.041 0.000 1.235 105 P CA -0.239 62.820 63.100 -0.068 0.000 0.772 105 P CB 0.886 32.539 31.700 -0.078 0.000 0.871 106 N N 0.493 119.161 118.700 -0.054 0.000 2.381 106 N HA -0.061 4.681 4.740 0.003 0.000 0.182 106 N C 0.444 175.941 175.510 -0.021 0.000 1.025 106 N CA 1.048 54.079 53.050 -0.032 0.000 0.888 106 N CB 0.169 38.628 38.487 -0.046 0.000 0.965 106 N HN 0.394 nan 8.380 nan 0.000 0.438 107 S N -1.158 114.524 115.700 -0.030 0.000 2.619 107 S HA 0.586 5.058 4.470 0.003 0.000 0.280 107 S C 0.565 175.146 174.600 -0.032 0.000 1.150 107 S CA -0.495 57.688 58.200 -0.028 0.000 0.978 107 S CB 1.632 64.814 63.200 -0.030 0.000 1.041 107 S HN 0.154 nan 8.310 nan 0.000 0.485 108 A N 3.945 126.749 122.820 -0.026 0.000 1.940 108 A HA -0.031 4.291 4.320 0.003 0.000 0.219 108 A C 1.879 179.447 177.584 -0.028 0.000 1.176 108 A CA 1.433 53.452 52.037 -0.031 0.000 0.631 108 A CB -0.404 18.585 19.000 -0.019 0.000 0.814 108 A HN 0.843 nan 8.150 nan 0.000 0.446 109 E N -0.401 119.788 120.200 -0.019 0.000 2.127 109 E HA -0.065 4.287 4.350 0.003 0.000 0.191 109 E C 1.086 177.679 176.600 -0.012 0.000 0.964 109 E CA 0.840 57.233 56.400 -0.012 0.000 0.832 109 E CB -0.349 29.346 29.700 -0.009 0.000 0.790 109 E HN 0.507 nan 8.360 nan 0.000 0.465 110 D N 0.657 121.047 120.400 -0.018 0.000 2.312 110 D HA -0.055 4.587 4.640 0.003 0.000 0.211 110 D C 1.548 177.840 176.300 -0.014 0.000 0.964 110 D CA 0.322 54.313 54.000 -0.015 0.000 0.877 110 D CB 0.198 40.986 40.800 -0.019 0.000 0.924 110 D HN 0.050 nan 8.370 nan 0.000 0.515 111 L N 0.818 122.027 121.223 -0.023 0.000 2.558 111 L HA 0.017 4.359 4.340 0.003 0.000 0.225 111 L C 2.333 179.193 176.870 -0.017 0.000 1.128 111 L CA 0.802 55.625 54.840 -0.028 0.000 0.868 111 L CB -1.030 40.997 42.059 -0.054 0.000 1.006 111 L HN 0.150 nan 8.230 nan 0.000 0.454 112 T N -1.717 112.833 114.554 -0.006 0.000 2.746 112 T HA -0.070 4.282 4.350 0.003 0.000 0.267 112 T C -0.193 174.527 174.700 0.033 0.000 1.039 112 T CA 0.689 62.798 62.100 0.015 0.000 1.142 112 T CB -1.181 67.703 68.868 0.026 0.000 0.866 112 T HN 0.111 nan 8.240 nan 0.000 0.444 113 P HA -0.003 nan 4.420 nan 0.000 0.215 113 P C 1.960 179.298 177.300 0.064 0.000 1.153 113 P CA 1.233 64.358 63.100 0.041 0.000 0.853 113 P CB -0.258 31.460 31.700 0.031 0.000 0.788 114 S N -0.665 115.071 115.700 0.060 0.000 2.359 114 S HA -0.126 4.346 4.470 0.003 0.000 0.224 114 S C 1.997 176.684 174.600 0.145 0.000 1.035 114 S CA 1.383 59.642 58.200 0.099 0.000 1.018 114 S CB -1.269 61.963 63.200 0.054 0.000 0.876 114 S HN -0.035 nan 8.310 nan 0.000 0.448 115 V N 1.806 121.758 119.914 0.063 0.000 2.427 115 V HA -0.128 3.993 4.120 0.003 0.000 0.248 115 V C 2.582 178.763 176.094 0.145 0.000 1.051 115 V CA 1.487 63.822 62.300 0.057 0.000 1.048 115 V CB -1.141 30.686 31.823 0.006 0.000 0.666 115 V HN 0.537 nan 8.190 nan 0.000 0.456 116 A N -0.720 122.169 122.820 0.115 0.000 1.972 116 A HA -0.282 4.040 4.320 0.003 0.000 0.219 116 A C 2.161 179.812 177.584 0.113 0.000 1.169 116 A CA 1.813 53.911 52.037 0.102 0.000 0.635 116 A CB -0.417 18.625 19.000 0.070 0.000 0.810 116 A HN 0.634 nan 8.150 nan 0.000 0.446 117 Q N -1.697 118.187 119.800 0.139 0.000 2.124 117 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 117 Q C 1.845 177.898 176.000 0.088 0.000 0.977 117 Q CA 1.824 57.688 55.803 0.103 0.000 0.850 117 Q CB -0.326 28.473 28.738 0.102 0.000 0.901 117 Q HN 0.864 nan 8.270 nan 0.000 0.429 118 Y N 0.096 120.411 120.300 0.025 0.000 2.200 118 Y HA -0.225 4.327 4.550 0.003 0.000 0.290 118 Y C 2.625 178.540 175.900 0.025 0.000 1.137 118 Y CA 1.243 59.359 58.100 0.026 0.000 1.163 118 Y CB 0.040 38.519 38.460 0.032 0.000 0.988 118 Y HN 0.005 nan 8.280 nan 0.000 0.518 119 R N 0.928 121.541 120.500 0.188 0.000 2.105 119 R HA -0.153 4.189 4.340 0.003 0.000 0.239 119 R C 2.102 178.440 176.300 0.063 0.000 1.135 119 R CA 1.513 57.678 56.100 0.109 0.000 0.967 119 R CB -0.690 29.666 30.300 0.094 0.000 0.861 119 R HN 0.249 nan 8.270 nan 0.000 0.442 120 A N 0.034 122.884 122.820 0.049 0.000 2.119 120 A HA 0.002 4.324 4.320 0.003 0.000 0.217 120 A C 1.582 179.165 177.584 -0.000 0.000 1.153 120 A CA 0.829 52.878 52.037 0.020 0.000 0.692 120 A CB -0.185 18.824 19.000 0.015 0.000 0.799 120 A HN 0.174 nan 8.150 nan 0.000 0.458 121 R N -0.093 120.399 120.500 -0.013 0.000 2.359 121 R HA 0.071 4.412 4.340 0.003 0.000 0.231 121 R C -0.336 175.955 176.300 -0.014 0.000 0.913 121 R CA 0.059 56.135 56.100 -0.040 0.000 1.075 121 R CB -0.308 29.926 30.300 -0.110 0.000 1.087 121 R HN 0.571 nan 8.270 nan 0.000 0.515 122 N N 0.853 119.562 118.700 0.015 0.000 2.735 122 N HA -0.202 4.539 4.740 0.003 0.000 0.248 122 N C -0.636 174.899 175.510 0.042 0.000 1.083 122 N CA 0.838 53.905 53.050 0.027 0.000 0.703 122 N CB -1.401 37.095 38.487 0.014 0.000 1.005 122 N HN 0.293 nan 8.380 nan 0.000 0.550 123 I N 1.288 121.901 120.570 0.072 0.000 2.312 123 I HA 0.244 4.416 4.170 0.003 0.000 0.290 123 I C -1.963 174.239 176.117 0.143 0.000 1.008 123 I CA -1.788 59.582 61.300 0.117 0.000 1.226 123 I CB 1.221 39.327 38.000 0.177 0.000 1.371 123 I HN -0.245 nan 8.210 nan 0.000 0.468 124 P HA 0.083 nan 4.420 nan 0.000 0.269 124 P C -0.857 176.496 177.300 0.088 0.000 1.209 124 P CA -0.087 63.062 63.100 0.083 0.000 0.776 124 P CB 0.692 32.425 31.700 0.056 0.000 0.876 125 V N 4.146 124.108 119.914 0.079 0.000 2.483 125 V HA 0.292 4.414 4.120 0.003 0.000 0.297 125 V C -0.282 175.857 176.094 0.077 0.000 1.027 125 V CA -0.665 61.667 62.300 0.053 0.000 0.855 125 V CB 1.876 33.723 31.823 0.040 0.000 0.995 125 V HN 0.447 nan 8.190 nan 0.000 0.424 126 L N 6.437 127.688 121.223 0.047 0.000 2.287 126 L HA 0.633 4.975 4.340 0.003 0.000 0.287 126 L C -0.506 176.392 176.870 0.047 0.000 1.022 126 L CA -0.178 54.702 54.840 0.066 0.000 0.814 126 L CB 1.841 43.924 42.059 0.040 0.000 1.217 126 L HN 0.450 nan 8.230 nan 0.000 0.420 127 V N 5.985 125.944 119.914 0.075 0.000 2.465 127 V HA 0.374 4.495 4.120 0.003 0.000 0.279 127 V C 0.168 176.306 176.094 0.073 0.000 1.045 127 V CA -0.455 61.856 62.300 0.017 0.000 0.938 127 V CB 1.938 33.700 31.823 -0.101 0.000 0.986 127 V HN 0.595 nan 8.190 nan 0.000 0.467 128 V N 3.967 123.928 119.914 0.078 0.000 2.715 128 V HA 0.512 4.634 4.120 0.003 0.000 0.310 128 V C 0.592 176.803 176.094 0.196 0.000 1.054 128 V CA 0.677 63.058 62.300 0.136 0.000 0.928 128 V CB 1.512 33.412 31.823 0.129 0.000 1.007 128 V HN 1.105 nan 8.190 nan 0.000 0.437 129 D N 3.223 123.768 120.400 0.240 0.000 3.031 129 D HA -0.192 4.449 4.640 0.003 0.000 0.180 129 D C 0.165 176.599 176.300 0.223 0.000 1.571 129 D CA 1.972 56.149 54.000 0.296 0.000 2.057 129 D CB -1.139 39.948 40.800 0.479 0.000 1.356 129 D HN 0.901 nan 8.370 nan 0.000 0.442 130 S N -0.415 115.388 115.700 0.171 0.000 2.614 130 S HA 0.419 4.891 4.470 0.003 0.000 0.275 130 S C -1.467 173.157 174.600 0.040 0.000 1.161 130 S CA -0.514 57.749 58.200 0.106 0.000 0.969 130 S CB 1.589 64.863 63.200 0.124 0.000 1.059 130 S HN 0.306 nan 8.310 nan 0.000 0.482 131 D N 2.067 122.473 120.400 0.010 0.000 2.368 131 D HA 0.325 4.966 4.640 0.003 0.000 0.240 131 D C -0.496 175.754 176.300 -0.084 0.000 1.169 131 D CA 0.056 54.034 54.000 -0.036 0.000 0.906 131 D CB 0.687 41.465 40.800 -0.035 0.000 1.187 131 D HN 0.411 nan 8.370 nan 0.000 0.435 132 L N 1.765 122.877 121.223 -0.185 0.000 2.329 132 L HA 0.638 4.980 4.340 0.003 0.000 0.279 132 L C -0.375 176.446 176.870 -0.082 0.000 1.014 132 L CA -0.598 54.114 54.840 -0.213 0.000 0.814 132 L CB 1.375 43.151 42.059 -0.471 0.000 1.257 132 L HN 0.441 nan 8.230 nan 0.000 0.424 133 A N 3.059 125.867 122.820 -0.021 0.000 2.406 133 A HA 0.641 4.962 4.320 0.003 0.000 0.243 133 A C 0.777 178.417 177.584 0.093 0.000 1.082 133 A CA 0.532 52.590 52.037 0.035 0.000 0.786 133 A CB -0.641 18.369 19.000 0.016 0.000 1.029 133 A HN 1.873 nan 8.150 nan 0.000 0.495 134 G N 0.643 109.500 108.800 0.094 0.000 2.693 134 G HA2 0.051 4.013 3.960 0.003 0.000 0.226 134 G HA3 0.051 4.013 3.960 0.003 0.000 0.226 134 G C -0.331 174.645 174.900 0.125 0.000 1.354 134 G CA 0.720 45.877 45.100 0.095 0.000 0.873 134 G HN 1.933 nan 8.290 nan 0.000 0.562 135 D N -2.103 118.334 120.400 0.061 0.000 2.760 135 D HA 0.574 5.215 4.640 0.003 0.000 0.314 135 D C 1.318 177.590 176.300 -0.047 0.000 1.464 135 D CA 1.161 55.124 54.000 -0.062 0.000 0.797 135 D CB 0.096 40.855 40.800 -0.069 0.000 1.149 135 D HN 1.058 nan 8.370 nan 0.000 0.455 136 A N 0.461 123.332 122.820 0.084 0.000 2.014 136 A HA -0.041 4.280 4.320 0.003 0.000 0.218 136 A C 1.136 178.782 177.584 0.103 0.000 1.163 136 A CA 0.699 52.791 52.037 0.092 0.000 0.652 136 A CB -0.799 18.273 19.000 0.119 0.000 0.808 136 A HN 0.610 nan 8.150 nan 0.000 0.449 137 H N -2.255 116.828 119.070 0.021 0.000 2.508 137 H HA 0.548 5.106 4.556 0.003 0.000 0.358 137 H C -0.124 175.219 175.328 0.026 0.000 1.212 137 H CA -0.439 55.622 56.048 0.021 0.000 1.356 137 H CB 0.783 30.553 29.762 0.013 0.000 1.525 137 H HN 0.057 nan 8.280 nan 0.000 0.578 138 Q N 0.400 120.229 119.800 0.048 0.000 2.384 138 Q HA 0.330 4.672 4.340 0.003 0.000 0.207 138 Q C 0.429 176.435 176.000 0.010 0.000 0.904 138 Q CA 0.682 56.481 55.803 -0.007 0.000 0.933 138 Q CB 1.176 29.933 28.738 0.031 0.000 1.077 138 Q HN 0.974 nan 8.270 nan 0.000 0.522 139 G N -0.571 108.289 108.800 0.100 0.000 2.368 139 G HA2 0.450 4.412 3.960 0.003 0.000 0.293 139 G HA3 0.450 4.412 3.960 0.003 0.000 0.293 139 G C -2.435 172.619 174.900 0.256 0.000 1.467 139 G CA -0.776 44.408 45.100 0.141 0.000 0.804 139 G HN -0.014 nan 8.290 nan 0.000 0.535 140 L N 0.256 121.631 121.223 0.254 0.000 2.386 140 L HA 0.862 5.203 4.340 0.003 0.000 0.271 140 L C -1.031 176.016 176.870 0.294 0.000 0.993 140 L CA -0.882 54.131 54.840 0.288 0.000 0.819 140 L CB 2.253 44.507 42.059 0.326 0.000 1.294 140 L HN 0.499 nan 8.230 nan 0.000 0.414 141 V N 4.858 124.903 119.914 0.218 0.000 2.409 141 V HA 0.983 5.105 4.120 0.003 0.000 0.290 141 V C -0.211 176.002 176.094 0.199 0.000 1.017 141 V CA 0.235 62.616 62.300 0.136 0.000 0.841 141 V CB 0.799 32.643 31.823 0.036 0.000 1.003 141 V HN 1.089 nan 8.190 nan 0.000 0.426 142 A N 3.318 126.305 122.820 0.278 0.000 2.566 142 A HA 0.785 5.106 4.320 0.003 0.000 0.290 142 A C -0.293 177.507 177.584 0.360 0.000 1.071 142 A CA -0.631 51.605 52.037 0.333 0.000 0.658 142 A CB 1.209 20.427 19.000 0.363 0.000 1.285 142 A HN 0.502 nan 8.150 nan 0.000 0.427 143 T N 1.230 115.976 114.554 0.320 0.000 2.903 143 T HA 0.250 4.602 4.350 0.003 0.000 0.314 143 T C -0.010 174.943 174.700 0.421 0.000 1.078 143 T CA 0.620 62.913 62.100 0.322 0.000 1.114 143 T CB 0.235 69.279 68.868 0.294 0.000 0.987 143 T HN 0.573 nan 8.240 nan 0.000 0.548 144 D N 1.916 122.575 120.400 0.432 0.000 2.416 144 D HA 0.049 4.691 4.640 0.003 0.000 0.240 144 D C 0.990 177.451 176.300 0.267 0.000 1.250 144 D CA -0.153 54.078 54.000 0.385 0.000 0.967 144 D CB -0.181 40.851 40.800 0.386 0.000 1.059 144 D HN 0.286 nan 8.370 nan 0.000 0.512 145 N N 2.515 121.344 118.700 0.215 0.000 2.244 145 N HA -0.206 4.536 4.740 0.003 0.000 0.183 145 N C 1.369 176.989 175.510 0.184 0.000 1.016 145 N CA 0.589 53.751 53.050 0.188 0.000 0.866 145 N CB -0.205 38.350 38.487 0.113 0.000 0.980 145 N HN 0.548 nan 8.380 nan 0.000 0.430 146 Y N 1.932 122.281 120.300 0.081 0.000 2.145 146 Y HA -0.176 4.376 4.550 0.004 0.000 0.286 146 Y C 2.390 178.350 175.900 0.101 0.000 1.145 146 Y CA 1.839 59.986 58.100 0.078 0.000 1.148 146 Y CB -0.459 38.028 38.460 0.045 0.000 0.981 146 Y HN 0.060 nan 8.280 nan 0.000 0.507 147 A N 0.430 123.360 122.820 0.184 0.000 1.940 147 A HA -0.153 4.169 4.320 0.003 0.000 0.219 147 A C 2.403 180.021 177.584 0.057 0.000 1.176 147 A CA 1.917 54.014 52.037 0.100 0.000 0.631 147 A CB -1.514 17.591 19.000 0.176 0.000 0.814 147 A HN 0.624 nan 8.150 nan 0.000 0.446 148 A N -0.513 122.391 122.820 0.141 0.000 1.933 148 A HA 0.105 4.427 4.320 0.003 0.000 0.218 148 A C 2.386 180.085 177.584 0.191 0.000 1.175 148 A CA 1.947 54.117 52.037 0.222 0.000 0.628 148 A CB -1.307 17.967 19.000 0.457 0.000 0.814 148 A HN 0.717 nan 8.150 nan 0.000 0.444 149 G N -1.144 107.714 108.800 0.097 0.000 2.402 149 G HA2 -0.188 3.773 3.960 0.003 0.000 0.216 149 G HA3 -0.188 3.773 3.960 0.003 0.000 0.216 149 G C 1.585 176.423 174.900 -0.102 0.000 1.162 149 G CA 0.841 45.953 45.100 0.020 0.000 0.777 149 G HN 0.551 nan 8.290 nan 0.000 0.539 150 Q N -0.381 119.299 119.800 -0.200 0.000 2.096 150 Q HA -0.102 4.239 4.340 0.003 0.000 0.204 150 Q C 2.568 178.497 176.000 -0.119 0.000 0.982 150 Q CA 1.167 56.854 55.803 -0.194 0.000 0.850 150 Q CB -0.437 28.178 28.738 -0.205 0.000 0.901 150 Q HN 0.453 nan 8.270 nan 0.000 0.422 151 L N 0.953 122.131 121.223 -0.074 0.000 2.012 151 L HA -0.162 4.179 4.340 0.003 0.000 0.210 151 L C 2.243 179.060 176.870 -0.089 0.000 1.073 151 L CA 2.262 57.067 54.840 -0.057 0.000 0.748 151 L CB -0.872 41.173 42.059 -0.023 0.000 0.891 151 L HN 0.132 nan 8.230 nan 0.000 0.431 152 A N -0.576 122.163 122.820 -0.136 0.000 1.940 152 A HA -0.117 4.204 4.320 0.003 0.000 0.219 152 A C 2.447 179.940 177.584 -0.152 0.000 1.176 152 A CA 1.957 53.835 52.037 -0.266 0.000 0.631 152 A CB -1.181 17.304 19.000 -0.859 0.000 0.814 152 A HN 0.621 nan 8.150 nan 0.000 0.446 153 A N -0.306 122.459 122.820 -0.092 0.000 1.873 153 A HA -0.134 4.187 4.320 0.003 0.000 0.215 153 A C 2.244 179.721 177.584 -0.178 0.000 1.186 153 A CA 1.397 53.311 52.037 -0.205 0.000 0.616 153 A CB -0.470 18.253 19.000 -0.462 0.000 0.823 153 A HN 0.535 nan 8.150 nan 0.000 0.442 154 R N -0.495 119.922 120.500 -0.139 0.000 2.091 154 R HA -0.140 4.202 4.340 0.003 0.000 0.238 154 R C 2.492 178.750 176.300 -0.071 0.000 1.136 154 R CA 1.303 57.343 56.100 -0.100 0.000 0.959 154 R CB -0.527 29.731 30.300 -0.070 0.000 0.856 154 R HN 0.521 nan 8.270 nan 0.000 0.437 155 A N 1.255 124.041 122.820 -0.057 0.000 1.902 155 A HA -0.174 4.147 4.320 0.003 0.000 0.217 155 A C 2.099 179.679 177.584 -0.007 0.000 1.181 155 A CA 1.135 53.153 52.037 -0.033 0.000 0.623 155 A CB -0.491 18.488 19.000 -0.036 0.000 0.818 155 A HN 0.224 nan 8.150 nan 0.000 0.443 156 L N -0.214 121.017 121.223 0.012 0.000 2.017 156 L HA -0.102 4.240 4.340 0.003 0.000 0.208 156 L C 2.331 179.201 176.870 0.001 0.000 1.073 156 L CA 1.638 56.515 54.840 0.061 0.000 0.745 156 L CB -0.553 41.607 42.059 0.168 0.000 0.894 156 L HN 0.415 nan 8.230 nan 0.000 0.432 157 L N -0.632 120.545 121.223 -0.075 0.000 2.081 157 L HA -0.240 4.102 4.340 0.003 0.000 0.212 157 L C 2.563 179.403 176.870 -0.050 0.000 1.080 157 L CA 1.313 56.083 54.840 -0.117 0.000 0.754 157 L CB -0.845 41.090 42.059 -0.206 0.000 0.893 157 L HN 0.400 nan 8.230 nan 0.000 0.433 158 A N -0.435 122.366 122.820 -0.031 0.000 2.067 158 A HA -0.172 4.149 4.320 0.003 0.000 0.219 158 A C 2.341 179.928 177.584 0.006 0.000 1.158 158 A CA 1.850 53.881 52.037 -0.010 0.000 0.661 158 A CB -0.716 18.277 19.000 -0.011 0.000 0.801 158 A HN 0.542 nan 8.150 nan 0.000 0.452 159 T N -2.401 112.164 114.554 0.018 0.000 3.067 159 T HA 0.306 4.658 4.350 0.003 0.000 0.261 159 T C 0.605 175.331 174.700 0.043 0.000 1.110 159 T CA 0.009 62.132 62.100 0.037 0.000 1.113 159 T CB -0.431 68.475 68.868 0.064 0.000 0.917 159 T HN 0.222 nan 8.240 nan 0.000 0.499 160 L N 1.970 123.213 121.223 0.034 0.000 2.357 160 L HA 0.432 4.773 4.340 0.003 0.000 0.273 160 L C 0.141 177.029 176.870 0.030 0.000 1.080 160 L CA -0.952 53.911 54.840 0.038 0.000 0.803 160 L CB 0.753 42.825 42.059 0.023 0.000 1.174 160 L HN 0.063 nan 8.230 nan 0.000 0.443 161 D N 2.724 123.145 120.400 0.035 0.000 2.383 161 D HA 0.105 4.747 4.640 0.003 0.000 0.245 161 D C 0.493 176.812 176.300 0.030 0.000 1.263 161 D CA 0.136 54.155 54.000 0.031 0.000 0.936 161 D CB 0.603 41.422 40.800 0.032 0.000 1.053 161 D HN 0.364 nan 8.370 nan 0.000 0.507 162 L N 2.820 124.062 121.223 0.032 0.000 2.682 162 L HA 0.002 4.344 4.340 0.003 0.000 0.240 162 L C 1.982 178.876 176.870 0.039 0.000 1.178 162 L CA 0.002 54.867 54.840 0.042 0.000 0.970 162 L CB -0.266 41.829 42.059 0.060 0.000 1.179 162 L HN 0.324 nan 8.230 nan 0.000 0.435 163 S N -1.804 113.913 115.700 0.029 0.000 2.501 163 S HA 0.088 4.559 4.470 0.003 0.000 0.220 163 S C 0.788 175.400 174.600 0.021 0.000 0.997 163 S CA -0.072 58.141 58.200 0.023 0.000 0.919 163 S CB 0.243 63.454 63.200 0.019 0.000 0.778 163 S HN 0.309 nan 8.310 nan 0.000 0.523 164 K N 0.921 121.335 120.400 0.024 0.000 2.350 164 K HA 0.413 4.734 4.320 0.003 0.000 0.241 164 K C -0.697 175.918 176.600 0.024 0.000 0.994 164 K CA -0.745 55.555 56.287 0.021 0.000 0.839 164 K CB 1.491 34.003 32.500 0.020 0.000 1.244 164 K HN 0.118 nan 8.250 nan 0.000 0.443 165 E N 1.687 121.899 120.200 0.019 0.000 2.392 165 E HA 0.009 4.361 4.350 0.003 0.000 0.264 165 E C -0.652 175.958 176.600 0.017 0.000 1.024 165 E CA 0.075 56.486 56.400 0.019 0.000 0.903 165 E CB 0.574 30.282 29.700 0.013 0.000 0.963 165 E HN 0.156 nan 8.360 nan 0.000 0.432 166 R N 2.901 123.411 120.500 0.016 0.000 2.513 166 R HA 0.357 4.699 4.340 0.003 0.000 0.301 166 R C -0.944 175.356 176.300 -0.001 0.000 0.968 166 R CA -0.954 55.152 56.100 0.011 0.000 0.872 166 R CB 1.104 31.414 30.300 0.015 0.000 1.177 166 R HN 0.447 nan 8.270 nan 0.000 0.444 167 N N 3.057 121.749 118.700 -0.013 0.000 2.419 167 N HA 0.312 5.054 4.740 0.003 0.000 0.264 167 N C -0.286 175.200 175.510 -0.040 0.000 1.031 167 N CA -0.260 52.773 53.050 -0.028 0.000 0.951 167 N CB 1.199 39.660 38.487 -0.044 0.000 1.101 167 N HN 0.333 nan 8.380 nan 0.000 0.488 168 I N 1.308 121.868 120.570 -0.016 0.000 2.441 168 I HA 0.486 4.658 4.170 0.003 0.000 0.295 168 I C 0.313 176.439 176.117 0.015 0.000 0.994 168 I CA -1.271 60.042 61.300 0.023 0.000 1.144 168 I CB 1.011 39.062 38.000 0.086 0.000 1.314 168 I HN 0.352 nan 8.210 nan 0.000 0.445 169 A N 6.408 129.217 122.820 -0.018 0.000 2.337 169 A HA 0.805 5.126 4.320 0.003 0.000 0.329 169 A C -1.144 176.432 177.584 -0.012 0.000 1.146 169 A CA -0.527 51.481 52.037 -0.050 0.000 0.800 169 A CB 1.570 20.477 19.000 -0.154 0.000 1.220 169 A HN 0.589 nan 8.150 nan 0.000 0.472 170 L N 2.320 123.519 121.223 -0.040 0.000 2.356 170 L HA 0.647 4.989 4.340 0.003 0.000 0.277 170 L C -1.371 175.381 176.870 -0.196 0.000 0.996 170 L CA -0.592 54.175 54.840 -0.122 0.000 0.822 170 L CB 1.608 43.648 42.059 -0.033 0.000 1.256 170 L HN 0.561 nan 8.230 nan 0.000 0.413 171 L N 5.871 126.938 121.223 -0.260 0.000 2.288 171 L HA 0.491 4.832 4.340 0.003 0.000 0.283 171 L C 0.243 176.943 176.870 -0.283 0.000 1.072 171 L CA 0.160 54.855 54.840 -0.241 0.000 0.862 171 L CB -0.049 41.886 42.059 -0.206 0.000 1.245 171 L HN 0.645 nan 8.230 nan 0.000 0.432 172 R N 2.800 123.117 120.500 -0.305 0.000 2.679 172 R HA 0.146 4.488 4.340 0.003 0.000 0.269 172 R C 0.775 177.006 176.300 -0.116 0.000 1.076 172 R CA -0.298 55.613 56.100 -0.315 0.000 1.160 172 R CB 0.924 30.802 30.300 -0.703 0.000 1.054 172 R HN 0.656 nan 8.270 nan 0.000 0.507 173 L N 0.514 121.734 121.223 -0.004 0.000 2.208 173 L HA 0.215 4.557 4.340 0.003 0.000 0.196 173 L C 0.353 177.357 176.870 0.224 0.000 1.130 173 L CA 0.523 55.401 54.840 0.063 0.000 0.791 173 L CB 0.295 42.342 42.059 -0.020 0.000 0.969 173 L HN 0.526 nan 8.230 nan 0.000 0.468 174 R N -0.201 120.427 120.500 0.213 0.000 2.572 174 R HA 0.365 4.707 4.340 0.003 0.000 0.273 174 R C -1.307 174.964 176.300 -0.049 0.000 1.168 174 R CA -0.209 55.900 56.100 0.015 0.000 1.021 174 R CB 1.263 31.547 30.300 -0.027 0.000 1.249 174 R HN 0.247 nan 8.270 nan 0.000 0.423 175 A N 2.007 124.635 122.820 -0.319 0.000 2.520 175 A HA 0.447 4.769 4.320 0.003 0.000 0.245 175 A C 1.324 178.855 177.584 -0.088 0.000 1.072 175 A CA 1.215 53.160 52.037 -0.153 0.000 0.761 175 A CB -0.030 18.809 19.000 -0.268 0.000 1.004 175 A HN 1.494 nan 8.150 nan 0.000 0.499 176 G N 1.795 110.582 108.800 -0.023 0.000 2.194 176 G HA2 -0.247 3.715 3.960 0.003 0.000 0.236 176 G HA3 -0.247 3.715 3.960 0.003 0.000 0.236 176 G C 0.239 175.133 174.900 -0.010 0.000 0.987 176 G CA 0.320 45.407 45.100 -0.021 0.000 0.635 176 G HN 1.098 nan 8.290 nan 0.000 0.520 177 N N 1.125 119.825 118.700 -0.000 0.000 2.439 177 N HA 0.643 5.385 4.740 0.003 0.000 0.243 177 N C 1.467 176.986 175.510 0.016 0.000 1.088 177 N CA 1.028 54.085 53.050 0.011 0.000 0.940 177 N CB 0.800 39.296 38.487 0.016 0.000 1.180 177 N HN 0.503 nan 8.380 nan 0.000 0.505 178 A N 2.642 125.471 122.820 0.015 0.000 1.902 178 A HA -0.192 4.130 4.320 0.003 0.000 0.217 178 A C 2.224 179.819 177.584 0.019 0.000 1.181 178 A CA 2.012 54.059 52.037 0.016 0.000 0.623 178 A CB -0.990 18.014 19.000 0.007 0.000 0.818 178 A HN 0.738 nan 8.150 nan 0.000 0.443 179 S N 0.182 115.891 115.700 0.016 0.000 2.353 179 S HA -0.230 4.242 4.470 0.003 0.000 0.222 179 S C 2.015 176.577 174.600 -0.064 0.000 1.035 179 S CA 2.287 60.484 58.200 -0.005 0.000 1.025 179 S CB -1.633 61.564 63.200 -0.005 0.000 0.902 179 S HN 0.822 nan 8.310 nan 0.000 0.440 180 T N -0.607 113.894 114.554 -0.088 0.000 2.942 180 T HA -0.000 4.351 4.350 0.003 0.000 0.265 180 T C 1.349 176.021 174.700 -0.048 0.000 1.062 180 T CA 1.119 63.136 62.100 -0.139 0.000 1.139 180 T CB -0.641 68.135 68.868 -0.153 0.000 0.883 180 T HN 0.216 nan 8.240 nan 0.000 0.468 181 D N 1.736 122.144 120.400 0.014 0.000 2.123 181 D HA -0.078 4.563 4.640 0.003 0.000 0.196 181 D C 2.389 178.740 176.300 0.084 0.000 0.992 181 D CA 1.199 55.237 54.000 0.063 0.000 0.833 181 D CB -0.257 40.585 40.800 0.070 0.000 0.954 181 D HN 0.557 nan 8.370 nan 0.000 0.455 182 Q N -0.146 119.704 119.800 0.083 0.000 2.123 182 Q HA 0.016 4.357 4.340 0.003 0.000 0.199 182 Q C 2.279 178.362 176.000 0.137 0.000 0.966 182 Q CA 0.699 56.598 55.803 0.159 0.000 0.845 182 Q CB 0.111 28.942 28.738 0.156 0.000 0.907 182 Q HN 0.203 nan 8.270 nan 0.000 0.439 183 R N 0.804 121.336 120.500 0.054 0.000 2.083 183 R HA -0.177 4.165 4.340 0.003 0.000 0.237 183 R C 2.077 178.488 176.300 0.185 0.000 1.137 183 R CA 1.651 57.794 56.100 0.072 0.000 0.951 183 R CB -0.175 30.068 30.300 -0.094 0.000 0.851 183 R HN 0.324 nan 8.270 nan 0.000 0.434 184 E N 0.244 120.520 120.200 0.128 0.000 2.051 184 E HA -0.254 4.098 4.350 0.003 0.000 0.192 184 E C 2.113 178.838 176.600 0.209 0.000 0.991 184 E CA 1.162 57.660 56.400 0.163 0.000 0.799 184 E CB -0.018 29.708 29.700 0.044 0.000 0.748 184 E HN 0.158 nan 8.360 nan 0.000 0.449 185 Q N 0.310 120.211 119.800 0.169 0.000 2.084 185 Q HA -0.088 4.253 4.340 0.003 0.000 0.202 185 Q C 2.083 178.160 176.000 0.128 0.000 0.978 185 Q CA 1.840 57.759 55.803 0.194 0.000 0.844 185 Q CB -0.643 28.250 28.738 0.258 0.000 0.898 185 Q HN 0.303 nan 8.270 nan 0.000 0.426 186 G N -0.485 108.257 108.800 -0.097 0.000 2.418 186 G HA2 -0.285 3.676 3.960 0.003 0.000 0.217 186 G HA3 -0.285 3.676 3.960 0.003 0.000 0.217 186 G C 1.305 176.070 174.900 -0.225 0.000 1.158 186 G CA 0.746 45.469 45.100 -0.628 0.000 0.771 186 G HN 0.461 nan 8.290 nan 0.000 0.545 187 F N 1.171 121.012 119.950 -0.183 0.000 2.075 187 F HA 0.021 4.550 4.527 0.003 0.000 0.297 187 F C 2.452 178.203 175.800 -0.082 0.000 1.113 187 F CA 1.314 59.220 58.000 -0.157 0.000 1.218 187 F CB -0.219 38.737 39.000 -0.073 0.000 0.984 187 F HN 0.046 nan 8.300 nan 0.000 0.472 188 L N -0.047 121.230 121.223 0.089 0.000 2.093 188 L HA -0.205 4.137 4.340 0.003 0.000 0.208 188 L C 2.014 178.848 176.870 -0.060 0.000 1.085 188 L CA 1.252 56.085 54.840 -0.012 0.000 0.755 188 L CB -0.832 41.293 42.059 0.110 0.000 0.904 188 L HN 0.081 nan 8.230 nan 0.000 0.435 189 D N -0.390 120.002 120.400 -0.014 0.000 2.218 189 D HA -0.133 4.509 4.640 0.003 0.000 0.204 189 D C 2.272 178.550 176.300 -0.037 0.000 0.976 189 D CA 0.976 54.987 54.000 0.018 0.000 0.853 189 D CB 0.013 40.888 40.800 0.123 0.000 0.939 189 D HN 0.121 nan 8.370 nan 0.000 0.481 190 V N 0.407 120.245 119.914 -0.127 0.000 2.488 190 V HA -0.106 4.015 4.120 0.003 0.000 0.246 190 V C 2.342 178.354 176.094 -0.138 0.000 1.046 190 V CA 0.994 63.212 62.300 -0.136 0.000 1.053 190 V CB -0.122 31.577 31.823 -0.206 0.000 0.679 190 V HN 0.201 nan 8.190 nan 0.000 0.458 191 L N -1.254 119.825 121.223 -0.241 0.000 2.463 191 L HA 0.126 4.467 4.340 0.003 0.000 0.219 191 L C 2.619 179.439 176.870 -0.083 0.000 1.088 191 L CA 0.382 55.085 54.840 -0.228 0.000 0.849 191 L CB -0.435 41.356 42.059 -0.446 0.000 1.012 191 L HN 0.154 nan 8.230 nan 0.000 0.468 192 R N 0.972 121.435 120.500 -0.063 0.000 2.105 192 R HA -0.144 4.198 4.340 0.003 0.000 0.239 192 R C 1.303 177.605 176.300 0.004 0.000 1.135 192 R CA 1.248 57.336 56.100 -0.020 0.000 0.967 192 R CB -0.004 30.293 30.300 -0.004 0.000 0.861 192 R HN 0.307 nan 8.270 nan 0.000 0.442 193 K N -0.512 119.897 120.400 0.014 0.000 2.414 193 K HA 0.068 4.389 4.320 0.003 0.000 0.204 193 K C -0.084 176.523 176.600 0.012 0.000 1.026 193 K CA -0.183 56.109 56.287 0.009 0.000 1.108 193 K CB 0.458 32.956 32.500 -0.003 0.000 0.855 193 K HN 0.147 nan 8.250 nan 0.000 0.517 194 H N 2.176 121.214 119.070 -0.054 0.000 2.848 194 H HA -0.014 4.543 4.556 0.003 0.000 0.317 194 H C -0.596 174.708 175.328 -0.041 0.000 1.046 194 H CA 0.121 56.137 56.048 -0.054 0.000 1.470 194 H CB 0.647 30.362 29.762 -0.078 0.000 1.483 194 H HN 0.122 nan 8.280 nan 0.000 0.548 195 D N 3.610 123.883 120.400 -0.213 0.000 2.525 195 D HA -0.062 4.580 4.640 0.003 0.000 0.235 195 D C 0.241 176.594 176.300 0.088 0.000 1.137 195 D CA 0.752 54.705 54.000 -0.078 0.000 0.868 195 D CB 0.416 41.124 40.800 -0.152 0.000 1.180 195 D HN 0.670 nan 8.370 nan 0.000 0.465 196 K N 0.957 121.391 120.400 0.057 0.000 3.341 196 K HA -0.133 4.189 4.320 0.003 0.000 0.305 196 K C -0.565 176.075 176.600 0.067 0.000 1.270 196 K CA 0.441 56.766 56.287 0.062 0.000 0.897 196 K CB -0.985 31.554 32.500 0.065 0.000 1.264 196 K HN 0.464 nan 8.250 nan 0.000 0.468 197 I N 0.851 121.464 120.570 0.072 0.000 2.465 197 I HA 0.334 4.505 4.170 0.003 0.000 0.291 197 I C -0.109 176.016 176.117 0.013 0.000 1.014 197 I CA -0.432 60.886 61.300 0.030 0.000 1.093 197 I CB 1.792 39.797 38.000 0.007 0.000 1.267 197 I HN 0.063 nan 8.210 nan 0.000 0.431 198 R N 6.359 126.860 120.500 0.001 0.000 2.532 198 R HA 0.556 4.898 4.340 0.003 0.000 0.297 198 R C -1.237 175.062 176.300 -0.003 0.000 0.984 198 R CA -0.589 55.511 56.100 -0.001 0.000 0.884 198 R CB 1.447 31.746 30.300 -0.002 0.000 1.182 198 R HN 0.409 nan 8.270 nan 0.000 0.442 199 I N 8.159 128.730 120.570 0.002 0.000 2.308 199 I HA 0.107 4.279 4.170 0.003 0.000 0.293 199 I C 1.244 177.362 176.117 0.002 0.000 1.078 199 I CA 0.024 61.333 61.300 0.016 0.000 1.292 199 I CB 0.655 38.674 38.000 0.032 0.000 1.423 199 I HN 0.774 nan 8.210 nan 0.000 0.493 200 I N 2.425 122.989 120.570 -0.011 0.000 3.941 200 I HA 0.547 4.718 4.170 0.003 0.000 0.321 200 I C 0.663 176.760 176.117 -0.033 0.000 1.284 200 I CA 0.010 61.295 61.300 -0.024 0.000 1.226 200 I CB 0.480 38.459 38.000 -0.036 0.000 1.045 200 I HN 0.464 nan 8.210 nan 0.000 0.420 201 A N 1.424 124.223 122.820 -0.036 0.000 2.540 201 A HA 0.838 5.160 4.320 0.003 0.000 0.297 201 A C -0.597 176.952 177.584 -0.059 0.000 1.056 201 A CA 0.014 52.019 52.037 -0.053 0.000 0.700 201 A CB 1.422 20.377 19.000 -0.075 0.000 1.280 201 A HN 0.403 nan 8.150 nan 0.000 0.398 202 A N 2.969 125.740 122.820 -0.082 0.000 3.292 202 A HA 0.655 4.977 4.320 0.003 0.000 0.231 202 A C -2.777 174.673 177.584 -0.223 0.000 0.952 202 A CA -0.875 51.081 52.037 -0.136 0.000 1.044 202 A CB 0.154 19.093 19.000 -0.102 0.000 1.236 202 A HN 0.539 nan 8.150 nan 0.000 0.525 203 P HA 0.333 nan 4.420 nan 0.000 0.276 203 P C -0.956 176.196 177.300 -0.247 0.000 1.252 203 P CA -0.079 62.928 63.100 -0.154 0.000 0.802 203 P CB 0.653 32.312 31.700 -0.069 0.000 1.035 204 Y N -0.183 120.094 120.300 -0.039 0.000 2.335 204 Y HA 0.339 4.891 4.550 0.002 0.000 0.331 204 Y C 1.612 177.484 175.900 -0.046 0.000 1.094 204 Y CA 0.113 58.186 58.100 -0.045 0.000 1.253 204 Y CB 0.860 39.300 38.460 -0.034 0.000 1.203 204 Y HN 0.445 nan 8.280 nan 0.000 0.508 205 A N 2.613 125.484 122.820 0.085 0.000 2.063 205 A HA 0.501 4.823 4.320 0.003 0.000 0.211 205 A C 1.290 178.899 177.584 0.041 0.000 1.177 205 A CA 0.707 52.761 52.037 0.029 0.000 0.759 205 A CB -0.679 18.309 19.000 -0.020 0.000 0.857 205 A HN 1.222 nan 8.150 nan 0.000 0.468 206 G N -0.440 108.398 108.800 0.063 0.000 2.728 206 G HA2 -0.168 3.793 3.960 0.003 0.000 0.294 206 G HA3 -0.168 3.793 3.960 0.003 0.000 0.294 206 G C -0.214 174.700 174.900 0.023 0.000 1.342 206 G CA 0.062 45.183 45.100 0.034 0.000 0.866 206 G HN 0.190 nan 8.290 nan 0.000 0.534 207 D N -0.112 120.300 120.400 0.021 0.000 2.354 207 D HA 0.051 4.692 4.640 0.003 0.000 0.209 207 D C 0.347 176.668 176.300 0.035 0.000 1.015 207 D CA 0.378 54.396 54.000 0.030 0.000 0.867 207 D CB 0.485 41.305 40.800 0.034 0.000 0.933 207 D HN 0.389 nan 8.370 nan 0.000 0.520 208 D N 1.135 121.551 120.400 0.026 0.000 2.210 208 D HA 0.057 4.699 4.640 0.003 0.000 0.249 208 D C 1.563 177.875 176.300 0.020 0.000 1.062 208 D CA -0.379 53.637 54.000 0.027 0.000 0.891 208 D CB 1.807 42.618 40.800 0.020 0.000 1.186 208 D HN 0.003 nan 8.370 nan 0.000 0.432 209 R N 2.303 122.818 120.500 0.024 0.000 2.115 209 R HA -0.043 4.299 4.340 0.003 0.000 0.230 209 R C 1.718 178.027 176.300 0.015 0.000 1.111 209 R CA 1.237 57.349 56.100 0.019 0.000 0.976 209 R CB -0.603 29.712 30.300 0.025 0.000 0.870 209 R HN 0.396 nan 8.270 nan 0.000 0.445 210 G N 1.164 109.973 108.800 0.016 0.000 2.440 210 G HA2 -0.271 3.690 3.960 0.003 0.000 0.218 210 G HA3 -0.271 3.690 3.960 0.003 0.000 0.218 210 G C 1.691 176.595 174.900 0.007 0.000 1.154 210 G CA 0.889 45.995 45.100 0.012 0.000 0.767 210 G HN 0.493 nan 8.290 nan 0.000 0.552 211 A N 1.101 123.926 122.820 0.008 0.000 1.902 211 A HA 0.290 4.611 4.320 0.003 0.000 0.217 211 A C 2.811 180.394 177.584 -0.001 0.000 1.181 211 A CA 2.201 54.241 52.037 0.005 0.000 0.623 211 A CB -0.738 18.267 19.000 0.009 0.000 0.818 211 A HN 0.779 nan 8.150 nan 0.000 0.443 212 A N -0.325 122.493 122.820 -0.003 0.000 1.902 212 A HA -0.159 4.162 4.320 0.003 0.000 0.217 212 A C 2.259 179.833 177.584 -0.017 0.000 1.181 212 A CA 1.659 53.687 52.037 -0.016 0.000 0.623 212 A CB -0.519 18.471 19.000 -0.018 0.000 0.818 212 A HN 0.549 nan 8.150 nan 0.000 0.443 213 R N -0.096 120.401 120.500 -0.005 0.000 2.083 213 R HA -0.124 4.217 4.340 0.003 0.000 0.237 213 R C 2.305 178.600 176.300 -0.008 0.000 1.137 213 R CA 1.941 58.039 56.100 -0.004 0.000 0.951 213 R CB -0.376 29.927 30.300 0.005 0.000 0.851 213 R HN 0.482 nan 8.270 nan 0.000 0.434 214 S N 0.379 116.076 115.700 -0.006 0.000 2.368 214 S HA -0.141 4.331 4.470 0.003 0.000 0.225 214 S C 0.850 175.443 174.600 -0.013 0.000 1.030 214 S CA 0.935 59.131 58.200 -0.006 0.000 0.999 214 S CB -0.253 62.945 63.200 -0.002 0.000 0.844 214 S HN 0.368 nan 8.310 nan 0.000 0.459 218 R N 1.420 121.907 120.500 -0.021 0.000 2.070 218 R HA -0.071 4.271 4.340 0.003 0.000 0.233 218 R C 2.084 178.366 176.300 -0.031 0.000 1.137 218 R CA 1.627 57.714 56.100 -0.021 0.000 0.945 218 R CB -0.160 30.129 30.300 -0.019 0.000 0.845 218 R HN 0.277 nan 8.270 nan 0.000 0.430 219 L N 0.931 122.127 121.223 -0.045 0.000 2.013 219 L HA -0.253 4.089 4.340 0.003 0.000 0.212 219 L C 2.578 179.411 176.870 -0.063 0.000 1.073 219 L CA 1.493 56.296 54.840 -0.063 0.000 0.753 219 L CB -0.462 41.543 42.059 -0.090 0.000 0.890 219 L HN 0.328 nan 8.230 nan 0.000 0.432 220 L N -0.439 120.754 121.223 -0.050 0.000 2.083 220 L HA -0.243 4.098 4.340 0.003 0.000 0.209 220 L C 2.677 179.537 176.870 -0.016 0.000 1.083 220 L CA 1.302 56.124 54.840 -0.030 0.000 0.752 220 L CB -0.461 41.602 42.059 0.007 0.000 0.899 220 L HN 0.249 nan 8.230 nan 0.000 0.433 221 K N 0.384 120.775 120.400 -0.014 0.000 2.026 221 K HA -0.184 4.138 4.320 0.003 0.000 0.208 221 K C 1.894 178.486 176.600 -0.014 0.000 1.048 221 K CA 1.603 57.885 56.287 -0.009 0.000 0.929 221 K CB 0.078 32.573 32.500 -0.008 0.000 0.713 221 K HN 0.323 nan 8.250 nan 0.000 0.439 222 E N -0.334 119.853 120.200 -0.021 0.000 2.250 222 E HA -0.003 4.349 4.350 0.003 0.000 0.192 222 E C -0.167 176.417 176.600 -0.027 0.000 0.986 222 E CA 0.404 56.791 56.400 -0.021 0.000 0.849 222 E CB 0.505 30.192 29.700 -0.022 0.000 0.797 222 E HN 0.182 nan 8.360 nan 0.000 0.482 223 T N 2.592 117.122 114.554 -0.039 0.000 2.780 223 T HA 0.101 4.453 4.350 0.003 0.000 0.294 223 T C -1.815 172.861 174.700 -0.040 0.000 0.949 223 T CA -1.363 60.708 62.100 -0.048 0.000 1.074 223 T CB 1.406 70.227 68.868 -0.078 0.000 0.910 223 T HN -0.066 nan 8.240 nan 0.000 0.501 224 P HA -0.020 nan 4.420 nan 0.000 0.213 224 P C 0.160 177.446 177.300 -0.023 0.000 1.170 224 P CA 0.991 64.078 63.100 -0.021 0.000 0.898 224 P CB 0.165 31.855 31.700 -0.017 0.000 0.787 225 T N -0.423 114.109 114.554 -0.038 0.000 3.031 225 T HA 0.547 4.899 4.350 0.003 0.000 0.305 225 T C -0.303 174.342 174.700 -0.091 0.000 0.985 225 T CA -0.422 61.654 62.100 -0.041 0.000 1.008 225 T CB 1.159 70.015 68.868 -0.019 0.000 1.005 225 T HN -0.160 nan 8.240 nan 0.000 0.444 226 I N 2.611 123.085 120.570 -0.161 0.000 2.339 226 I HA 0.325 4.496 4.170 0.003 0.000 0.290 226 I C 0.191 176.138 176.117 -0.283 0.000 0.994 226 I CA -0.574 60.537 61.300 -0.315 0.000 1.191 226 I CB 1.602 39.234 38.000 -0.613 0.000 1.343 226 I HN 0.678 nan 8.210 nan 0.000 0.458 227 D N 4.449 124.753 120.400 -0.160 0.000 2.423 227 D HA 0.194 4.836 4.640 0.003 0.000 0.208 227 D C 0.670 177.009 176.300 0.065 0.000 1.068 227 D CA 0.410 54.411 54.000 0.001 0.000 0.860 227 D CB 1.485 42.300 40.800 0.024 0.000 0.992 227 D HN 0.677 nan 8.370 nan 0.000 0.504 228 G N 0.769 109.550 108.800 -0.032 0.000 2.733 228 G HA2 0.508 4.469 3.960 0.003 0.000 0.297 228 G HA3 0.508 4.469 3.960 0.003 0.000 0.297 228 G C -2.101 172.820 174.900 0.036 0.000 1.422 228 G CA -0.464 44.698 45.100 0.104 0.000 0.942 228 G HN 0.020 nan 8.290 nan 0.000 0.510 229 L N 1.073 122.401 121.223 0.175 0.000 2.422 229 L HA 0.929 5.270 4.340 0.003 0.000 0.264 229 L C -2.039 175.000 176.870 0.282 0.000 0.984 229 L CA -1.083 53.815 54.840 0.095 0.000 0.819 229 L CB 2.133 44.134 42.059 -0.096 0.000 1.330 229 L HN 0.522 nan 8.230 nan 0.000 0.410 230 F N 2.939 122.826 119.950 -0.106 0.000 2.529 230 F HA 0.778 5.306 4.527 0.003 0.000 0.320 230 F C -0.723 174.964 175.800 -0.188 0.000 1.118 230 F CA -0.458 57.406 58.000 -0.228 0.000 0.915 230 F CB 1.982 40.375 39.000 -1.011 0.000 1.161 230 F HN 0.632 nan 8.300 nan 0.000 0.445 231 T N 4.562 118.841 114.554 -0.457 0.000 2.809 231 T HA 0.458 4.810 4.350 0.003 0.000 0.284 231 T C -2.601 171.567 174.700 -0.886 0.000 0.992 231 T CA -1.972 59.799 62.100 -0.548 0.000 0.957 231 T CB 1.899 70.737 68.868 -0.051 0.000 0.942 231 T HN 0.458 nan 8.240 nan 0.000 0.439 232 P HA 0.145 nan 4.420 nan 0.000 0.257 232 P C -0.315 176.588 177.300 -0.661 0.000 1.281 232 P CA 0.121 62.635 63.100 -0.976 0.000 0.826 232 P CB 0.052 31.256 31.700 -0.825 0.000 1.237 233 N N -1.350 117.153 118.700 -0.329 0.000 3.106 233 N HA 0.011 4.753 4.740 0.003 0.000 0.253 233 N C 0.737 176.207 175.510 -0.067 0.000 1.506 233 N CA -0.609 52.329 53.050 -0.186 0.000 0.876 233 N CB 0.691 39.020 38.487 -0.262 0.000 1.452 233 N HN -0.269 nan 8.380 nan 0.000 0.542 234 E N 0.242 120.397 120.200 -0.074 0.000 2.033 234 E HA -0.264 4.088 4.350 0.003 0.000 0.199 234 E C 1.380 177.966 176.600 -0.024 0.000 1.011 234 E CA 2.986 59.361 56.400 -0.042 0.000 0.815 234 E CB -0.149 29.515 29.700 -0.060 0.000 0.755 234 E HN 0.661 nan 8.360 nan 0.000 0.451 235 S N -0.209 115.472 115.700 -0.031 0.000 2.368 235 S HA -0.173 4.298 4.470 0.003 0.000 0.225 235 S C 2.244 176.838 174.600 -0.009 0.000 1.030 235 S CA 1.904 60.101 58.200 -0.005 0.000 0.999 235 S CB -1.035 62.170 63.200 0.008 0.000 0.844 235 S HN 0.493 nan 8.310 nan 0.000 0.459 236 T N -0.700 113.830 114.554 -0.040 0.000 2.857 236 T HA -0.051 4.301 4.350 0.003 0.000 0.266 236 T C 1.895 176.599 174.700 0.007 0.000 1.048 236 T CA 1.627 63.697 62.100 -0.049 0.000 1.139 236 T CB -1.362 67.432 68.868 -0.124 0.000 0.874 236 T HN 0.435 nan 8.240 nan 0.000 0.455 237 T N 2.207 116.783 114.554 0.037 0.000 2.737 237 T HA 0.135 4.486 4.350 0.003 0.000 0.265 237 T C 1.942 176.744 174.700 0.170 0.000 1.038 237 T CA 1.174 63.369 62.100 0.158 0.000 1.144 237 T CB -0.414 68.498 68.868 0.073 0.000 0.866 237 T HN 0.358 nan 8.240 nan 0.000 0.434 238 I N 1.196 121.812 120.570 0.077 0.000 2.202 238 I HA -0.081 4.091 4.170 0.003 0.000 0.242 238 I C 2.924 179.080 176.117 0.066 0.000 1.091 238 I CA 1.243 62.582 61.300 0.065 0.000 1.368 238 I CB -0.751 37.269 38.000 0.035 0.000 1.058 238 I HN 0.316 nan 8.210 nan 0.000 0.410 239 G N 0.544 109.371 108.800 0.045 0.000 2.446 239 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 239 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 239 G C 1.845 176.761 174.900 0.027 0.000 1.168 239 G CA 0.931 46.048 45.100 0.027 0.000 0.771 239 G HN 0.497 nan 8.290 nan 0.000 0.551 240 A N 0.359 123.198 122.820 0.033 0.000 1.898 240 A HA 0.085 4.407 4.320 0.003 0.000 0.216 240 A C 2.373 179.969 177.584 0.021 0.000 1.181 240 A CA 1.681 53.704 52.037 -0.024 0.000 0.620 240 A CB -0.505 18.417 19.000 -0.130 0.000 0.819 240 A HN 0.457 nan 8.150 nan 0.000 0.442 241 L N 0.022 121.351 121.223 0.178 0.000 2.013 241 L HA -0.163 4.178 4.340 0.003 0.000 0.212 241 L C 2.400 179.327 176.870 0.095 0.000 1.073 241 L CA 2.161 57.133 54.840 0.220 0.000 0.753 241 L CB -0.546 41.643 42.059 0.218 0.000 0.890 241 L HN 0.161 nan 8.230 nan 0.000 0.432 242 V N -0.107 119.846 119.914 0.065 0.000 2.343 242 V HA -0.284 3.837 4.120 0.003 0.000 0.247 242 V C 2.779 178.889 176.094 0.026 0.000 1.051 242 V CA 1.621 63.944 62.300 0.039 0.000 1.036 242 V CB -1.242 30.599 31.823 0.031 0.000 0.654 242 V HN 0.637 nan 8.190 nan 0.000 0.451 243 A N -0.131 122.700 122.820 0.019 0.000 1.908 243 A HA -0.202 4.120 4.320 0.003 0.000 0.218 243 A C 2.176 179.768 177.584 0.014 0.000 1.181 243 A CA 2.030 54.072 52.037 0.009 0.000 0.627 243 A CB -0.560 18.438 19.000 -0.004 0.000 0.818 243 A HN 0.513 nan 8.150 nan 0.000 0.445 244 I N -0.940 119.639 120.570 0.015 0.000 2.179 244 I HA -0.287 3.884 4.170 0.003 0.000 0.242 244 I C 2.806 178.928 176.117 0.007 0.000 1.088 244 I CA 1.497 62.807 61.300 0.017 0.000 1.357 244 I CB -0.326 37.663 38.000 -0.018 0.000 1.051 244 I HN 0.299 nan 8.210 nan 0.000 0.409 245 R N 0.473 120.980 120.500 0.013 0.000 2.080 245 R HA -0.211 4.130 4.340 0.003 0.000 0.236 245 R C 2.302 178.607 176.300 0.009 0.000 1.137 245 R CA 1.572 57.678 56.100 0.009 0.000 0.943 245 R CB -0.466 29.843 30.300 0.016 0.000 0.846 245 R HN 0.448 nan 8.270 nan 0.000 0.431 246 Q N 0.006 119.813 119.800 0.012 0.000 2.234 246 Q HA -0.075 4.267 4.340 0.003 0.000 0.206 246 Q C 1.611 177.617 176.000 0.011 0.000 0.980 246 Q CA 1.427 57.237 55.803 0.011 0.000 0.869 246 Q CB 0.126 28.871 28.738 0.011 0.000 0.912 246 Q HN 0.221 nan 8.270 nan 0.000 0.436 247 S N -0.205 115.503 115.700 0.015 0.000 2.593 247 S HA 0.211 4.683 4.470 0.003 0.000 0.217 247 S C 0.657 175.269 174.600 0.020 0.000 0.966 247 S CA 0.219 58.431 58.200 0.019 0.000 0.914 247 S CB 0.175 63.393 63.200 0.030 0.000 0.776 247 S HN 0.622 nan 8.310 nan 0.000 0.523 251 K N 0.802 121.095 120.400 -0.179 0.000 3.274 251 K HA -0.238 4.084 4.320 0.003 0.000 0.300 251 K C 0.834 177.341 176.600 -0.155 0.000 1.230 251 K CA 1.050 57.254 56.287 -0.138 0.000 0.884 251 K CB -1.021 31.440 32.500 -0.065 0.000 1.242 251 K HN 0.577 nan 8.250 nan 0.000 0.467 252 Q N -0.473 119.165 119.800 -0.271 0.000 2.269 252 Q HA 0.022 4.363 4.340 0.003 0.000 0.201 252 Q C 0.780 176.779 176.000 -0.002 0.000 0.946 252 Q CA 1.217 56.944 55.803 -0.128 0.000 0.877 252 Q CB 0.205 28.913 28.738 -0.049 0.000 0.963 252 Q HN 0.509 nan 8.270 nan 0.000 0.472 253 F N -2.552 117.426 119.950 0.047 0.000 2.664 253 F HA 0.727 5.256 4.527 0.003 0.000 0.317 253 F C 0.220 176.077 175.800 0.095 0.000 1.108 253 F CA -1.845 56.186 58.000 0.052 0.000 0.957 253 F CB 0.237 39.254 39.000 0.029 0.000 1.365 253 F HN -0.191 nan 8.300 nan 0.000 0.475 254 G N 0.813 109.836 108.800 0.371 0.000 2.398 254 G HA2 0.401 4.363 3.960 0.003 0.000 0.246 254 G HA3 0.401 4.363 3.960 0.003 0.000 0.246 254 G C -1.813 173.369 174.900 0.469 0.000 1.289 254 G CA -0.039 45.239 45.100 0.296 0.000 0.869 254 G HN 0.691 nan 8.290 nan 0.000 0.543 255 F N 4.232 124.286 119.950 0.174 0.000 2.745 255 F HA 0.436 4.964 4.527 0.002 0.000 0.343 255 F C -1.301 174.579 175.800 0.134 0.000 1.196 255 F CA -2.463 55.652 58.000 0.191 0.000 1.021 255 F CB 1.163 40.244 39.000 0.135 0.000 1.297 255 F HN 0.201 nan 8.300 nan 0.000 0.486 256 I N 5.240 126.079 120.570 0.448 0.000 2.336 256 I HA 0.524 4.695 4.170 0.003 0.000 0.292 256 I C 0.706 177.006 176.117 0.306 0.000 0.991 256 I CA -0.279 61.160 61.300 0.232 0.000 1.227 256 I CB 0.877 39.017 38.000 0.234 0.000 1.366 256 I HN 0.672 nan 8.210 nan 0.000 0.466 257 G N 5.137 113.937 108.800 0.000 0.000 2.820 257 G HA2 0.698 4.660 3.960 0.003 0.000 0.291 257 G HA3 0.698 4.660 3.960 0.003 0.000 0.291 257 G C -1.756 173.247 174.900 0.172 0.000 1.323 257 G CA -0.391 44.727 45.100 0.031 0.000 1.055 257 G HN 0.353 nan 8.290 nan 0.000 0.520 258 F N 0.022 119.950 119.950 -0.038 0.000 2.581 258 F HA 0.434 4.962 4.527 0.002 0.000 0.311 258 F C -0.783 174.965 175.800 -0.085 0.000 1.113 258 F CA -0.146 57.841 58.000 -0.022 0.000 0.935 258 F CB 1.882 40.862 39.000 -0.033 0.000 1.232 258 F HN 0.631 nan 8.300 nan 0.000 0.445 259 D N 2.286 122.636 120.400 -0.084 0.000 10.807 259 D HA -0.162 4.480 4.640 0.003 0.000 0.359 259 D C -1.323 174.940 176.300 -0.062 0.000 3.110 259 D CA 0.353 54.335 54.000 -0.029 0.000 2.589 259 D CB -0.128 40.687 40.800 0.024 0.000 1.188 259 D HN 0.697 nan 8.370 nan 0.000 0.949 260 Q N -1.480 118.302 119.800 -0.031 0.000 2.379 260 Q HA 0.766 5.107 4.340 0.003 0.000 0.278 260 Q C -0.879 175.107 176.000 -0.024 0.000 1.068 260 Q CA -0.821 54.948 55.803 -0.056 0.000 0.816 260 Q CB 2.831 31.523 28.738 -0.076 0.000 1.387 260 Q HN 0.673 nan 8.270 nan 0.000 0.413 261 T N -2.726 111.805 114.554 -0.037 0.000 2.787 261 T HA 0.275 4.627 4.350 0.003 0.000 0.297 261 T C 0.571 175.255 174.700 -0.027 0.000 1.221 261 T CA -0.505 61.586 62.100 -0.016 0.000 1.006 261 T CB 1.710 70.576 68.868 -0.003 0.000 1.328 261 T HN 0.785 nan 8.240 nan 0.000 0.509 262 E N 0.559 120.755 120.200 -0.006 0.000 2.070 262 E HA -0.274 4.077 4.350 0.003 0.000 0.197 262 E C 1.833 178.426 176.600 -0.011 0.000 1.004 262 E CA 2.100 58.502 56.400 0.002 0.000 0.805 262 E CB -0.103 29.608 29.700 0.017 0.000 0.744 262 E HN 0.834 nan 8.360 nan 0.000 0.451 263 E N 0.463 120.657 120.200 -0.011 0.000 2.077 263 E HA -0.222 4.130 4.350 0.003 0.000 0.193 263 E C 2.282 178.854 176.600 -0.048 0.000 0.989 263 E CA 1.262 57.653 56.400 -0.016 0.000 0.800 263 E CB -0.445 29.255 29.700 -0.001 0.000 0.746 263 E HN 0.337 nan 8.360 nan 0.000 0.452 264 L N 0.686 121.867 121.223 -0.069 0.000 2.056 264 L HA -0.127 4.215 4.340 0.003 0.000 0.207 264 L C 2.576 179.323 176.870 -0.205 0.000 1.078 264 L CA 1.572 56.338 54.840 -0.122 0.000 0.749 264 L CB -0.406 41.583 42.059 -0.116 0.000 0.901 264 L HN 0.195 nan 8.230 nan 0.000 0.433 265 E N 0.320 120.388 120.200 -0.219 0.000 2.058 265 E HA -0.240 4.112 4.350 0.003 0.000 0.194 265 E C 2.315 178.622 176.600 -0.489 0.000 0.997 265 E CA 1.331 57.478 56.400 -0.420 0.000 0.801 265 E CB -0.218 29.328 29.700 -0.256 0.000 0.746 265 E HN 0.488 nan 8.360 nan 0.000 0.450 266 A N 1.717 124.450 122.820 -0.145 0.000 1.883 266 A HA -0.054 4.268 4.320 0.003 0.000 0.217 266 A C 1.622 179.181 177.584 -0.041 0.000 1.186 266 A CA 1.273 53.315 52.037 0.009 0.000 0.624 266 A CB -0.781 18.242 19.000 0.039 0.000 0.822 266 A HN 0.308 nan 8.150 nan 0.000 0.444 270 A N 0.518 123.397 122.820 0.099 0.000 2.208 270 A HA 0.480 4.801 4.320 0.003 0.000 0.209 270 A C 2.120 179.715 177.584 0.018 0.000 1.161 270 A CA 1.425 53.492 52.037 0.048 0.000 0.782 270 A CB -0.969 18.049 19.000 0.029 0.000 0.816 270 A HN 1.140 nan 8.150 nan 0.000 0.477 271 G N -0.704 108.099 108.800 0.006 0.000 2.159 271 G HA2 -0.296 3.666 3.960 0.003 0.000 0.256 271 G HA3 -0.296 3.666 3.960 0.003 0.000 0.256 271 G C 0.586 175.469 174.900 -0.028 0.000 0.977 271 G CA 0.703 45.797 45.100 -0.011 0.000 0.652 271 G HN 0.592 nan 8.290 nan 0.000 0.531 272 E N -0.670 119.508 120.200 -0.036 0.000 2.158 272 E HA 0.194 4.546 4.350 0.003 0.000 0.191 272 E C 1.043 177.632 176.600 -0.018 0.000 0.982 272 E CA 0.578 56.964 56.400 -0.025 0.000 0.823 272 E CB 0.315 30.010 29.700 -0.008 0.000 0.766 272 E HN 0.649 nan 8.360 nan 0.000 0.468 273 I N 0.444 120.935 120.570 -0.132 0.000 2.433 273 I HA 0.087 4.259 4.170 0.003 0.000 0.292 273 I C 0.756 176.763 176.117 -0.184 0.000 1.001 273 I CA -0.326 60.788 61.300 -0.310 0.000 1.119 273 I CB 2.167 39.843 38.000 -0.539 0.000 1.289 273 I HN -0.096 nan 8.210 nan 0.000 0.438 274 S N 3.675 119.303 115.700 -0.121 0.000 2.395 274 S HA 0.041 4.513 4.470 0.003 0.000 0.225 274 S C 0.625 175.180 174.600 -0.075 0.000 1.027 274 S CA 0.781 58.954 58.200 -0.045 0.000 0.965 274 S CB -0.164 63.056 63.200 0.033 0.000 0.812 274 S HN 0.727 nan 8.310 nan 0.000 0.482 275 N N -0.749 117.881 118.700 -0.118 0.000 3.127 275 N HA 0.407 5.149 4.740 0.003 0.000 0.239 275 N C -2.244 173.170 175.510 -0.160 0.000 1.407 275 N CA -0.426 52.551 53.050 -0.120 0.000 0.891 275 N CB 1.035 39.479 38.487 -0.071 0.000 1.447 275 N HN 0.011 nan 8.380 nan 0.000 0.507 276 L N 1.261 122.384 121.223 -0.167 0.000 2.362 276 L HA 0.556 4.898 4.340 0.003 0.000 0.275 276 L C -0.331 176.412 176.870 -0.211 0.000 0.998 276 L CA -1.071 53.659 54.840 -0.185 0.000 0.820 276 L CB 2.128 44.063 42.059 -0.208 0.000 1.270 276 L HN 0.200 nan 8.230 nan 0.000 0.415 277 V N 3.905 123.644 119.914 -0.292 0.000 2.461 277 V HA 0.351 4.472 4.120 0.003 0.000 0.275 277 V C 0.075 175.732 176.094 -0.729 0.000 1.047 277 V CA -0.536 61.472 62.300 -0.487 0.000 0.955 277 V CB 1.390 32.853 31.823 -0.600 0.000 0.988 277 V HN 0.517 nan 8.190 nan 0.000 0.471 278 V N 2.667 122.312 119.914 -0.449 0.000 2.656 278 V HA 0.661 4.783 4.120 0.003 0.000 0.307 278 V C -0.476 175.517 176.094 -0.167 0.000 1.051 278 V CA -0.765 61.356 62.300 -0.298 0.000 0.893 278 V CB 1.589 33.314 31.823 -0.163 0.000 0.999 278 V HN 0.838 nan 8.190 nan 0.000 0.426 279 Q N 2.421 122.196 119.800 -0.041 0.000 2.199 279 Q HA 0.506 4.847 4.340 0.003 0.000 0.205 279 Q C -0.700 175.359 176.000 0.099 0.000 1.001 279 Q CA -0.606 55.254 55.803 0.095 0.000 1.019 279 Q CB 1.063 29.953 28.738 0.253 0.000 1.132 279 Q HN 0.885 nan 8.270 nan 0.000 0.530 280 N N 1.152 119.935 118.700 0.138 0.000 3.012 280 N HA 0.151 4.893 4.740 0.003 0.000 0.270 280 N C -2.111 173.466 175.510 0.112 0.000 1.469 280 N CA -0.903 52.220 53.050 0.122 0.000 0.928 280 N CB 0.940 39.534 38.487 0.178 0.000 1.219 280 N HN 0.382 nan 8.380 nan 0.000 0.492 281 P HA -0.218 nan 4.420 nan 0.000 0.217 281 P C 1.072 178.313 177.300 -0.099 0.000 1.150 281 P CA 1.198 64.196 63.100 -0.171 0.000 0.832 281 P CB 0.567 31.890 31.700 -0.628 0.000 0.787 282 E N -1.209 118.963 120.200 -0.047 0.000 2.051 282 E HA -0.170 4.181 4.350 0.003 0.000 0.192 282 E C 1.005 177.657 176.600 0.086 0.000 0.991 282 E CA 0.281 56.677 56.400 -0.007 0.000 0.799 282 E CB -0.406 29.281 29.700 -0.021 0.000 0.748 282 E HN 0.085 nan 8.360 nan 0.000 0.449 286 Y N 1.765 122.005 120.300 -0.100 0.000 2.133 286 Y HA 0.171 4.723 4.550 0.002 0.000 0.287 286 Y C 2.569 178.399 175.900 -0.117 0.000 1.134 286 Y CA 1.956 60.002 58.100 -0.089 0.000 1.133 286 Y CB -0.168 38.269 38.460 -0.038 0.000 0.987 286 Y HN 0.125 nan 8.280 nan 0.000 0.502 287 L N -0.441 120.738 121.223 -0.074 0.000 2.083 287 L HA -0.215 4.127 4.340 0.003 0.000 0.209 287 L C 2.726 179.508 176.870 -0.147 0.000 1.083 287 L CA 1.037 55.770 54.840 -0.178 0.000 0.752 287 L CB -0.954 40.907 42.059 -0.331 0.000 0.899 287 L HN 0.372 nan 8.230 nan 0.000 0.433 288 A N -0.268 122.489 122.820 -0.104 0.000 1.902 288 A HA -0.156 4.166 4.320 0.003 0.000 0.217 288 A C 2.327 179.866 177.584 -0.074 0.000 1.181 288 A CA 1.729 53.731 52.037 -0.058 0.000 0.623 288 A CB -0.770 18.222 19.000 -0.013 0.000 0.818 288 A HN 0.194 nan 8.150 nan 0.000 0.443 289 V N 0.038 119.884 119.914 -0.114 0.000 2.343 289 V HA -0.314 3.807 4.120 0.003 0.000 0.247 289 V C 2.666 178.668 176.094 -0.153 0.000 1.051 289 V CA 2.248 64.469 62.300 -0.131 0.000 1.036 289 V CB -0.861 30.865 31.823 -0.162 0.000 0.654 289 V HN 0.633 nan 8.190 nan 0.000 0.451 290 Q N -0.690 118.980 119.800 -0.216 0.000 2.084 290 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 290 Q C 2.556 178.496 176.000 -0.099 0.000 0.978 290 Q CA 1.127 56.821 55.803 -0.183 0.000 0.844 290 Q CB -0.200 28.406 28.738 -0.221 0.000 0.898 290 Q HN 0.466 nan 8.270 nan 0.000 0.426 291 R N 0.308 120.759 120.500 -0.082 0.000 2.092 291 R HA -0.031 4.311 4.340 0.003 0.000 0.231 291 R C 2.081 178.364 176.300 -0.027 0.000 1.119 291 R CA 1.233 57.307 56.100 -0.043 0.000 0.970 291 R CB -0.847 29.436 30.300 -0.030 0.000 0.864 291 R HN 0.256 nan 8.270 nan 0.000 0.440 292 A N 1.051 123.852 122.820 -0.031 0.000 1.930 292 A HA -0.069 4.252 4.320 0.003 0.000 0.217 292 A C 2.382 179.958 177.584 -0.014 0.000 1.175 292 A CA 0.948 52.978 52.037 -0.013 0.000 0.627 292 A CB -0.512 18.481 19.000 -0.012 0.000 0.815 292 A HN 0.182 nan 8.150 nan 0.000 0.443 293 L N -0.492 120.712 121.223 -0.032 0.000 2.083 293 L HA -0.198 4.144 4.340 0.003 0.000 0.209 293 L C 2.086 178.944 176.870 -0.019 0.000 1.083 293 L CA 1.366 56.190 54.840 -0.028 0.000 0.752 293 L CB -0.625 41.406 42.059 -0.047 0.000 0.899 293 L HN 0.307 nan 8.230 nan 0.000 0.433 294 D N 0.162 120.549 120.400 -0.022 0.000 2.123 294 D HA -0.182 4.460 4.640 0.003 0.000 0.196 294 D C 2.369 178.668 176.300 -0.002 0.000 0.992 294 D CA 1.234 55.227 54.000 -0.012 0.000 0.833 294 D CB -0.205 40.587 40.800 -0.013 0.000 0.954 294 D HN 0.256 nan 8.370 nan 0.000 0.455 295 L N 0.292 121.516 121.223 0.002 0.000 2.017 295 L HA -0.163 4.178 4.340 0.003 0.000 0.208 295 L C 2.581 179.458 176.870 0.012 0.000 1.073 295 L CA 0.655 55.501 54.840 0.011 0.000 0.745 295 L CB -0.472 41.598 42.059 0.018 0.000 0.894 295 L HN -0.047 nan 8.230 nan 0.000 0.432 296 V N -0.172 119.748 119.914 0.011 0.000 2.392 296 V HA -0.280 3.841 4.120 0.003 0.000 0.249 296 V C 2.291 178.390 176.094 0.008 0.000 1.059 296 V CA 1.757 64.065 62.300 0.012 0.000 1.051 296 V CB -0.648 31.182 31.823 0.011 0.000 0.658 296 V HN 0.406 nan 8.190 nan 0.000 0.455 297 R N -0.107 120.395 120.500 0.004 0.000 2.313 297 R HA 0.237 4.579 4.340 0.003 0.000 0.199 297 R C 1.569 177.871 176.300 0.004 0.000 0.958 297 R CA 0.644 56.745 56.100 0.003 0.000 1.047 297 R CB -0.055 30.244 30.300 -0.001 0.000 0.955 297 R HN 0.588 nan 8.270 nan 0.000 0.481 298 G N 1.401 110.204 108.800 0.006 0.000 2.160 298 G HA2 -0.339 3.623 3.960 0.003 0.000 0.251 298 G HA3 -0.339 3.623 3.960 0.003 0.000 0.251 298 G C -0.273 174.630 174.900 0.005 0.000 1.008 298 G CA 0.123 45.227 45.100 0.007 0.000 0.724 298 G HN 0.283 nan 8.290 nan 0.000 0.514 299 K N 0.702 121.104 120.400 0.004 0.000 2.143 299 K HA 0.489 4.810 4.320 0.003 0.000 0.272 299 K C -2.318 174.285 176.600 0.004 0.000 1.001 299 K CA -1.848 54.441 56.287 0.003 0.000 0.915 299 K CB 1.114 33.614 32.500 0.001 0.000 1.047 299 K HN 0.025 nan 8.250 nan 0.000 0.458 300 P HA 0.098 nan 4.420 nan 0.000 0.271 300 P C -0.643 176.661 177.300 0.006 0.000 1.218 300 P CA -0.211 62.893 63.100 0.006 0.000 0.780 300 P CB 0.372 32.076 31.700 0.006 0.000 0.901 301 I N -0.718 119.858 120.570 0.009 0.000 2.892 301 I HA 0.720 4.891 4.170 0.003 0.000 0.306 301 I C -2.551 173.576 176.117 0.017 0.000 1.078 301 I CA -3.141 58.165 61.300 0.010 0.000 1.032 301 I CB 1.451 39.457 38.000 0.011 0.000 1.229 301 I HN 0.081 nan 8.210 nan 0.000 0.435 302 P HA 0.240 nan 4.420 nan 0.000 0.268 302 P C 0.500 177.837 177.300 0.061 0.000 1.205 302 P CA -0.321 62.798 63.100 0.031 0.000 0.771 302 P CB 1.202 32.909 31.700 0.012 0.000 0.858 303 A N 2.446 125.314 122.820 0.080 0.000 1.908 303 A HA -0.105 4.217 4.320 0.003 0.000 0.218 303 A C 0.618 178.336 177.584 0.224 0.000 1.181 303 A CA 1.333 53.435 52.037 0.108 0.000 0.627 303 A CB -0.730 18.321 19.000 0.085 0.000 0.818 303 A HN 0.532 nan 8.150 nan 0.000 0.445 304 F N -0.090 119.882 119.950 0.038 0.000 2.562 304 F HA 0.505 5.033 4.527 0.002 0.000 0.319 304 F C -0.898 174.930 175.800 0.047 0.000 1.154 304 F CA -1.050 56.981 58.000 0.052 0.000 0.931 304 F CB 1.648 40.682 39.000 0.058 0.000 1.198 304 F HN -0.183 nan 8.300 nan 0.000 0.444 305 T N 5.134 119.480 114.554 -0.347 0.000 2.770 305 T HA 0.157 4.509 4.350 0.003 0.000 0.297 305 T C -0.924 173.282 174.700 -0.823 0.000 0.997 305 T CA -0.375 61.442 62.100 -0.471 0.000 0.949 305 T CB 0.437 69.186 68.868 -0.198 0.000 0.941 305 T HN 0.485 nan 8.240 nan 0.000 0.457 306 D N 2.776 122.610 120.400 -0.943 0.000 2.325 306 D HA 0.097 4.738 4.640 0.003 0.000 0.251 306 D C 1.380 177.595 176.300 -0.143 0.000 1.196 306 D CA -0.300 53.324 54.000 -0.627 0.000 0.866 306 D CB 1.141 41.689 40.800 -0.419 0.000 1.101 306 D HN 0.543 nan 8.370 nan 0.000 0.476 307 T N 0.840 115.396 114.554 0.003 0.000 3.129 307 T HA 0.408 4.760 4.350 0.003 0.000 0.251 307 T C 0.993 175.822 174.700 0.215 0.000 1.117 307 T CA 0.166 62.352 62.100 0.145 0.000 1.034 307 T CB -0.295 68.635 68.868 0.103 0.000 0.968 307 T HN 0.687 nan 8.240 nan 0.000 0.526 308 G N -0.097 108.790 108.800 0.145 0.000 2.675 308 G HA2 0.202 4.164 3.960 0.003 0.000 0.686 308 G HA3 0.202 4.164 3.960 0.003 0.000 0.686 308 G C -1.094 173.866 174.900 0.101 0.000 1.215 308 G CA -0.496 44.669 45.100 0.110 0.000 0.777 308 G HN 0.987 nan 8.290 nan 0.000 0.638 309 V N 2.569 122.522 119.914 0.066 0.000 3.087 309 V HA 1.050 5.171 4.120 0.003 0.000 0.306 309 V C -0.163 175.925 176.094 -0.011 0.000 1.187 309 V CA 0.178 62.497 62.300 0.030 0.000 0.999 309 V CB 2.217 34.080 31.823 0.067 0.000 1.049 309 V HN 1.924 nan 8.190 nan 0.000 0.431 310 R N 4.204 124.668 120.500 -0.060 0.000 2.712 310 R HA 0.590 4.931 4.340 0.003 0.000 0.272 310 R C -2.178 174.060 176.300 -0.103 0.000 1.032 310 R CA -0.987 55.074 56.100 -0.064 0.000 0.874 310 R CB 1.449 31.719 30.300 -0.050 0.000 1.256 310 R HN 0.593 nan 8.270 nan 0.000 0.468 311 L N 2.399 123.572 121.223 -0.084 0.000 2.349 311 L HA 0.186 4.528 4.340 0.003 0.000 0.275 311 L C 1.350 178.170 176.870 -0.084 0.000 1.115 311 L CA -0.655 54.129 54.840 -0.095 0.000 0.820 311 L CB 1.115 43.132 42.059 -0.069 0.000 1.135 311 L HN 0.638 nan 8.230 nan 0.000 0.445 312 L N 2.607 123.769 121.223 -0.102 0.000 2.083 312 L HA -0.111 4.230 4.340 0.003 0.000 0.209 312 L C 0.916 177.760 176.870 -0.044 0.000 1.083 312 L CA 1.638 56.429 54.840 -0.082 0.000 0.752 312 L CB -0.241 41.748 42.059 -0.116 0.000 0.899 312 L HN 0.804 nan 8.230 nan 0.000 0.433 313 Q N -1.549 118.225 119.800 -0.043 0.000 2.496 313 Q HA 0.417 4.759 4.340 0.003 0.000 0.286 313 Q C -0.561 175.429 176.000 -0.016 0.000 1.103 313 Q CA -0.879 54.919 55.803 -0.008 0.000 0.813 313 Q CB 1.232 29.981 28.738 0.018 0.000 1.444 313 Q HN 0.150 nan 8.270 nan 0.000 0.443 314 E N 0.000 120.197 120.200 -0.005 0.000 2.725 314 E HA 0.000 4.352 4.350 0.003 0.000 0.291 314 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 314 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440