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 2oqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFSLSGSS STSYSKFIGA LRKALPSNGT VYNITLLLSS ASGASRYTLM DATA SEQUENCE KLSNYDGKAI TVAIDVTNVY IMGYLVNSTS YFFNESDAKL ASQYVFAGST DATA SEQUENCE IVTLPYSGNY EKLQTAAGKI REKIPLGFPA LDSAITTLFH YDSTAAAAAF DATA SEQUENCE LVIIQTTAES SRFKYIEGQI IMRISKNGVP SLATISLENE WSALSKQIQL DATA SEQUENCE AQTNNGTFKT PVVIMDAGGQ RVEIGNVGSK VVTKNIQLLL N 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.365 176.300 0.109 0.000 2.045 1 D CA 0.000 54.060 54.000 0.101 0.000 0.868 1 D CB 0.000 40.867 40.800 0.112 0.000 0.688 2 V N -1.684 118.316 119.914 0.143 0.000 2.994 2 V HA 0.993 5.111 4.120 -0.003 0.000 0.318 2 V C -0.197 176.033 176.094 0.226 0.000 1.085 2 V CA -0.490 61.925 62.300 0.192 0.000 0.998 2 V CB 1.726 33.680 31.823 0.218 0.000 1.063 2 V HN 0.823 nan 8.190 nan 0.000 0.447 3 S N 1.734 117.584 115.700 0.250 0.000 2.541 3 S HA 0.809 5.277 4.470 -0.003 0.000 0.271 3 S C -1.374 173.252 174.600 0.044 0.000 1.133 3 S CA -0.497 57.776 58.200 0.121 0.000 0.876 3 S CB 1.879 65.114 63.200 0.059 0.000 1.105 3 S HN 1.496 nan 8.310 nan 0.000 0.470 4 F N 1.619 121.295 119.950 -0.456 0.000 2.539 4 F HA 0.707 5.240 4.527 0.010 0.000 0.318 4 F C -0.862 174.709 175.800 -0.382 0.000 1.135 4 F CA -0.454 57.169 58.000 -0.629 0.000 0.915 4 F CB 2.184 40.306 39.000 -1.462 0.000 1.176 4 F HN 0.692 nan 8.300 nan 0.000 0.440 5 S N 6.920 122.090 115.700 -0.883 0.000 2.433 5 S HA 0.409 4.878 4.470 -0.003 0.000 0.310 5 S C 1.066 175.035 174.600 -1.051 0.000 1.097 5 S CA -0.634 57.120 58.200 -0.743 0.000 1.103 5 S CB 1.450 64.423 63.200 -0.378 0.000 0.992 5 S HN 0.800 nan 8.310 nan 0.000 0.469 6 L N 2.033 122.731 121.223 -0.875 0.000 2.093 6 L HA 0.005 4.343 4.340 -0.003 0.000 0.208 6 L C 1.603 178.308 176.870 -0.275 0.000 1.085 6 L CA 0.718 55.105 54.840 -0.754 0.000 0.755 6 L CB -0.084 41.375 42.059 -0.999 0.000 0.904 6 L HN 0.570 nan 8.230 nan 0.000 0.435 7 S N -0.079 115.528 115.700 -0.156 0.000 2.498 7 S HA 0.295 4.763 4.470 -0.003 0.000 0.281 7 S C 1.070 175.673 174.600 0.004 0.000 1.265 7 S CA 0.437 58.672 58.200 0.059 0.000 1.071 7 S CB 0.242 63.445 63.200 0.005 0.000 0.894 7 S HN 0.601 nan 8.310 nan 0.000 0.491 8 G N 3.457 112.302 108.800 0.075 0.000 2.159 8 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.256 8 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.256 8 G C 0.198 175.148 174.900 0.084 0.000 0.977 8 G CA 0.314 45.446 45.100 0.053 0.000 0.652 8 G HN 1.522 nan 8.290 nan 0.000 0.531 9 S N -0.240 115.535 115.700 0.125 0.000 2.593 9 S HA 0.758 5.226 4.470 -0.003 0.000 0.269 9 S C 0.401 175.196 174.600 0.326 0.000 1.334 9 S CA 0.796 59.138 58.200 0.237 0.000 1.015 9 S CB 1.951 65.320 63.200 0.281 0.000 0.912 9 S HN 2.028 nan 8.310 nan 0.000 0.541 10 S N -0.193 115.751 115.700 0.407 0.000 2.671 10 S HA 0.516 4.985 4.470 -0.003 0.000 0.277 10 S C 0.931 175.749 174.600 0.363 0.000 1.165 10 S CA -0.221 58.142 58.200 0.271 0.000 0.822 10 S CB 0.799 64.104 63.200 0.174 0.000 1.150 10 S HN 1.229 nan 8.310 nan 0.000 0.479 11 S N 0.702 116.514 115.700 0.186 0.000 2.370 11 S HA -0.155 4.313 4.470 -0.003 0.000 0.226 11 S C 1.642 176.411 174.600 0.280 0.000 1.033 11 S CA 2.018 60.354 58.200 0.228 0.000 1.011 11 S CB -1.691 61.566 63.200 0.094 0.000 0.852 11 S HN 0.809 nan 8.310 nan 0.000 0.457 12 T N 2.771 117.450 114.554 0.209 0.000 2.708 12 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 12 T C 2.394 177.227 174.700 0.222 0.000 1.037 12 T CA 1.877 64.082 62.100 0.176 0.000 1.146 12 T CB -0.800 68.145 68.868 0.127 0.000 0.865 12 T HN 0.798 nan 8.240 nan 0.000 0.435 13 S N 0.818 116.695 115.700 0.294 0.000 2.402 13 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 13 S C 1.950 176.830 174.600 0.466 0.000 1.021 13 S CA 0.712 59.123 58.200 0.351 0.000 0.974 13 S CB -0.831 62.581 63.200 0.352 0.000 0.800 13 S HN 0.554 nan 8.310 nan 0.000 0.484 14 Y N 2.638 123.159 120.300 0.368 0.000 2.163 14 Y HA -0.030 4.508 4.550 -0.021 0.000 0.288 14 Y C 2.606 178.540 175.900 0.057 0.000 1.136 14 Y CA 1.495 59.628 58.100 0.056 0.000 1.147 14 Y CB -0.795 37.731 38.460 0.111 0.000 0.987 14 Y HN 0.299 nan 8.280 nan 0.000 0.509 15 S N 0.449 116.179 115.700 0.050 0.000 2.382 15 S HA -0.186 4.282 4.470 -0.003 0.000 0.228 15 S C 2.058 176.605 174.600 -0.088 0.000 1.027 15 S CA 1.253 59.406 58.200 -0.078 0.000 0.991 15 S CB -0.337 62.891 63.200 0.046 0.000 0.823 15 S HN 0.344 nan 8.310 nan 0.000 0.469 16 K N 0.853 121.269 120.400 0.027 0.000 2.026 16 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 16 K C 1.924 178.539 176.600 0.026 0.000 1.048 16 K CA 1.324 57.638 56.287 0.044 0.000 0.929 16 K CB -0.492 32.075 32.500 0.112 0.000 0.713 16 K HN 0.422 nan 8.250 nan 0.000 0.439 17 F N 2.012 121.902 119.950 -0.100 0.000 2.102 17 F HA -0.208 4.311 4.527 -0.013 0.000 0.298 17 F C 1.936 177.593 175.800 -0.238 0.000 1.105 17 F CA 1.220 59.139 58.000 -0.136 0.000 1.239 17 F CB -0.376 38.529 39.000 -0.158 0.000 0.991 17 F HN -0.086 nan 8.300 nan 0.000 0.474 18 I N 1.259 121.320 120.570 -0.847 0.000 2.286 18 I HA -0.195 3.974 4.170 -0.003 0.000 0.248 18 I C 2.811 178.645 176.117 -0.472 0.000 1.115 18 I CA 1.497 62.283 61.300 -0.856 0.000 1.392 18 I CB -2.338 35.226 38.000 -0.727 0.000 1.065 18 I HN 0.371 nan 8.210 nan 0.000 0.418 19 G N 0.580 109.202 108.800 -0.296 0.000 2.422 19 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.218 19 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.218 19 G C 1.868 176.680 174.900 -0.147 0.000 1.146 19 G CA 0.910 45.907 45.100 -0.171 0.000 0.769 19 G HN 0.485 nan 8.290 nan 0.000 0.547 20 A N 0.424 123.157 122.820 -0.144 0.000 1.898 20 A HA 0.084 4.402 4.320 -0.003 0.000 0.216 20 A C 2.334 179.847 177.584 -0.118 0.000 1.181 20 A CA 1.634 53.621 52.037 -0.082 0.000 0.620 20 A CB -0.435 18.562 19.000 -0.005 0.000 0.819 20 A HN 0.429 nan 8.150 nan 0.000 0.442 21 L N 0.018 121.089 121.223 -0.253 0.000 2.017 21 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 21 L C 2.415 179.188 176.870 -0.162 0.000 1.073 21 L CA 2.013 56.711 54.840 -0.237 0.000 0.745 21 L CB -0.673 41.118 42.059 -0.447 0.000 0.894 21 L HN 0.361 nan 8.230 nan 0.000 0.432 22 R N -0.392 120.000 120.500 -0.179 0.000 2.091 22 R HA -0.171 4.167 4.340 -0.003 0.000 0.238 22 R C 2.249 178.505 176.300 -0.072 0.000 1.136 22 R CA 1.834 57.865 56.100 -0.116 0.000 0.959 22 R CB -0.338 29.894 30.300 -0.114 0.000 0.856 22 R HN 0.376 nan 8.270 nan 0.000 0.437 23 K N 0.001 120.360 120.400 -0.068 0.000 2.283 23 K HA -0.017 4.301 4.320 -0.003 0.000 0.202 23 K C 1.916 178.499 176.600 -0.028 0.000 1.048 23 K CA 1.032 57.295 56.287 -0.040 0.000 0.948 23 K CB 0.071 32.552 32.500 -0.032 0.000 0.742 23 K HN 0.159 nan 8.250 nan 0.000 0.458 24 A N 1.000 123.802 122.820 -0.030 0.000 2.119 24 A HA 0.032 4.350 4.320 -0.003 0.000 0.216 24 A C 0.823 178.399 177.584 -0.013 0.000 1.152 24 A CA 0.398 52.428 52.037 -0.012 0.000 0.708 24 A CB -0.189 18.812 19.000 0.001 0.000 0.805 24 A HN 0.113 nan 8.150 nan 0.000 0.460 25 L N 2.240 123.450 121.223 -0.021 0.000 2.281 25 L HA 0.278 4.616 4.340 -0.003 0.000 0.285 25 L C -2.064 174.794 176.870 -0.019 0.000 1.074 25 L CA -1.954 52.876 54.840 -0.017 0.000 0.817 25 L CB 0.696 42.746 42.059 -0.014 0.000 1.168 25 L HN 0.129 nan 8.230 nan 0.000 0.434 26 P HA 0.105 nan 4.420 nan 0.000 0.272 26 P C -0.675 176.610 177.300 -0.025 0.000 1.223 26 P CA -0.344 62.739 63.100 -0.028 0.000 0.784 26 P CB 1.218 32.894 31.700 -0.040 0.000 0.923 27 S N 0.490 116.175 115.700 -0.024 0.000 2.648 27 S HA 0.395 4.863 4.470 -0.003 0.000 0.305 27 S C 0.028 174.611 174.600 -0.027 0.000 1.094 27 S CA -0.705 57.482 58.200 -0.022 0.000 0.983 27 S CB 1.226 64.416 63.200 -0.016 0.000 1.101 27 S HN 0.341 nan 8.310 nan 0.000 0.514 28 N N 0.471 119.153 118.700 -0.029 0.000 2.635 28 N HA 0.456 5.194 4.740 -0.003 0.000 0.307 28 N C 0.420 175.912 175.510 -0.031 0.000 1.433 28 N CA 0.900 53.930 53.050 -0.032 0.000 0.973 28 N CB -0.115 38.350 38.487 -0.037 0.000 1.304 28 N HN 1.230 nan 8.380 nan 0.000 0.507 29 G N -0.328 108.456 108.800 -0.026 0.000 2.548 29 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.208 29 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.208 29 G C -0.680 174.207 174.900 -0.022 0.000 1.308 29 G CA -0.308 44.776 45.100 -0.026 0.000 0.924 29 G HN 0.635 nan 8.290 nan 0.000 0.540 30 T N -3.218 111.321 114.554 -0.025 0.000 2.906 30 T HA 0.760 5.108 4.350 -0.003 0.000 0.295 30 T C -0.818 173.863 174.700 -0.032 0.000 1.075 30 T CA -0.260 61.830 62.100 -0.016 0.000 1.005 30 T CB 2.290 71.154 68.868 -0.006 0.000 1.136 30 T HN 1.602 nan 8.240 nan 0.000 0.498 31 V N 2.777 122.685 119.914 -0.009 0.000 2.483 31 V HA 0.383 4.501 4.120 -0.003 0.000 0.297 31 V C -0.870 175.274 176.094 0.084 0.000 1.027 31 V CA -0.775 61.510 62.300 -0.027 0.000 0.855 31 V CB 0.565 32.396 31.823 0.014 0.000 0.995 31 V HN 1.004 nan 8.190 nan 0.000 0.424 32 Y N 4.122 124.431 120.300 0.014 0.000 3.225 32 Y HA -0.275 4.272 4.550 -0.005 0.000 0.211 32 Y C 1.347 177.260 175.900 0.022 0.000 1.223 32 Y CA 0.989 59.104 58.100 0.024 0.000 1.284 32 Y CB -1.686 36.798 38.460 0.041 0.000 1.367 32 Y HN 1.034 nan 8.280 nan 0.000 0.566 33 N N -0.956 117.798 118.700 0.090 0.000 2.753 33 N HA -0.234 4.504 4.740 -0.003 0.000 0.251 33 N C -0.727 174.823 175.510 0.065 0.000 1.097 33 N CA 1.461 54.549 53.050 0.064 0.000 0.786 33 N CB -0.922 37.605 38.487 0.067 0.000 1.137 33 N HN 0.662 nan 8.380 nan 0.000 0.566 34 I N 0.348 120.965 120.570 0.077 0.000 2.377 34 I HA 0.205 4.373 4.170 -0.003 0.000 0.293 34 I C 0.629 176.768 176.117 0.036 0.000 0.987 34 I CA -0.742 60.594 61.300 0.060 0.000 1.185 34 I CB 1.630 39.678 38.000 0.079 0.000 1.341 34 I HN -0.081 nan 8.210 nan 0.000 0.455 35 T N 6.738 121.307 114.554 0.024 0.000 2.866 35 T HA 0.065 4.413 4.350 -0.003 0.000 0.293 35 T C -0.249 174.460 174.700 0.016 0.000 1.005 35 T CA 0.093 62.201 62.100 0.014 0.000 1.162 35 T CB 0.026 68.900 68.868 0.009 0.000 0.968 35 T HN 0.208 nan 8.240 nan 0.000 0.530 36 L N 6.113 127.336 121.223 0.001 0.000 2.257 36 L HA 0.454 4.793 4.340 -0.003 0.000 0.290 36 L C -0.219 176.645 176.870 -0.009 0.000 1.044 36 L CA -0.284 54.550 54.840 -0.011 0.000 0.810 36 L CB 0.320 42.364 42.059 -0.026 0.000 1.193 36 L HN 0.560 nan 8.230 nan 0.000 0.425 37 L N 4.591 125.815 121.223 0.002 0.000 2.476 37 L HA 0.167 4.505 4.340 -0.003 0.000 0.264 37 L C 0.162 177.017 176.870 -0.026 0.000 1.224 37 L CA -0.415 54.428 54.840 0.004 0.000 0.821 37 L CB 0.197 42.283 42.059 0.045 0.000 1.101 37 L HN 0.509 nan 8.230 nan 0.000 0.488 38 L N 0.721 121.923 121.223 -0.034 0.000 2.456 38 L HA 0.019 4.357 4.340 -0.003 0.000 0.272 38 L C 1.437 178.271 176.870 -0.059 0.000 1.189 38 L CA -0.034 54.776 54.840 -0.051 0.000 0.846 38 L CB 1.196 43.217 42.059 -0.064 0.000 1.111 38 L HN 0.847 nan 8.230 nan 0.000 0.475 39 S N -0.160 115.503 115.700 -0.062 0.000 2.461 39 S HA 0.009 4.477 4.470 -0.003 0.000 0.228 39 S C 0.569 175.125 174.600 -0.072 0.000 1.005 39 S CA 0.278 58.438 58.200 -0.067 0.000 0.942 39 S CB -0.047 63.116 63.200 -0.061 0.000 0.776 39 S HN 0.741 nan 8.310 nan 0.000 0.514 40 S N -0.489 115.165 115.700 -0.077 0.000 2.565 40 S HA 0.857 5.325 4.470 -0.003 0.000 0.269 40 S C -0.945 173.592 174.600 -0.104 0.000 1.153 40 S CA -0.468 57.681 58.200 -0.086 0.000 0.835 40 S CB 1.412 64.569 63.200 -0.071 0.000 1.122 40 S HN 1.184 nan 8.310 nan 0.000 0.462 41 A N 0.941 123.682 122.820 -0.132 0.000 2.612 41 A HA 0.915 5.233 4.320 -0.003 0.000 0.293 41 A C -0.627 176.838 177.584 -0.197 0.000 1.075 41 A CA -0.377 51.559 52.037 -0.168 0.000 0.680 41 A CB 1.194 20.067 19.000 -0.212 0.000 1.279 41 A HN 2.063 nan 8.150 nan 0.000 0.411 42 S N 0.226 115.795 115.700 -0.218 0.000 2.513 42 S HA 0.845 5.313 4.470 -0.003 0.000 0.299 42 S C 0.644 175.013 174.600 -0.385 0.000 1.087 42 S CA 0.381 58.432 58.200 -0.249 0.000 1.012 42 S CB 1.102 64.198 63.200 -0.172 0.000 1.044 42 S HN 2.827 nan 8.310 nan 0.000 0.485 43 G N 2.056 110.476 108.800 -0.633 0.000 2.564 43 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.273 43 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.273 43 G C 1.034 175.489 174.900 -0.741 0.000 1.242 43 G CA 0.444 44.822 45.100 -1.204 0.000 0.951 43 G HN 1.920 nan 8.290 nan 0.000 0.564 44 A N -0.563 122.042 122.820 -0.358 0.000 2.019 44 A HA 0.178 4.496 4.320 -0.003 0.000 0.219 44 A C 2.711 180.276 177.584 -0.032 0.000 1.164 44 A CA 3.189 55.249 52.037 0.038 0.000 0.644 44 A CB -0.780 18.280 19.000 0.100 0.000 0.805 44 A HN 2.224 nan 8.150 nan 0.000 0.449 45 S N -0.652 114.953 115.700 -0.159 0.000 2.555 45 S HA -0.088 4.381 4.470 -0.003 0.000 0.230 45 S C 1.665 176.105 174.600 -0.266 0.000 0.978 45 S CA 0.925 59.031 58.200 -0.156 0.000 0.934 45 S CB -0.384 62.737 63.200 -0.133 0.000 0.766 45 S HN 0.624 nan 8.310 nan 0.000 0.533 46 R N -0.171 120.026 120.500 -0.504 0.000 2.323 46 R HA 0.163 4.501 4.340 -0.003 0.000 0.198 46 R C -0.824 174.890 176.300 -0.977 0.000 0.988 46 R CA 0.357 55.991 56.100 -0.777 0.000 1.041 46 R CB 0.057 29.761 30.300 -0.993 0.000 0.926 46 R HN 0.498 nan 8.270 nan 0.000 0.476 47 Y N -1.859 118.422 120.300 -0.032 0.000 2.499 47 Y HA 0.399 4.941 4.550 -0.013 0.000 0.347 47 Y C 0.052 175.954 175.900 0.003 0.000 0.987 47 Y CA -1.084 57.015 58.100 -0.003 0.000 1.044 47 Y CB 2.031 40.485 38.460 -0.009 0.000 1.245 47 Y HN -0.301 nan 8.280 nan 0.000 0.461 48 T N 3.242 117.903 114.554 0.179 0.000 2.887 48 T HA 0.723 5.071 4.350 -0.003 0.000 0.288 48 T C -1.172 173.623 174.700 0.158 0.000 1.021 48 T CA -0.639 61.538 62.100 0.129 0.000 1.000 48 T CB 0.485 69.404 68.868 0.085 0.000 1.034 48 T HN 0.538 nan 8.240 nan 0.000 0.467 49 L N 4.471 125.783 121.223 0.148 0.000 2.325 49 L HA 0.656 4.994 4.340 -0.003 0.000 0.278 49 L C -0.082 176.903 176.870 0.192 0.000 1.023 49 L CA -0.849 54.101 54.840 0.184 0.000 0.811 49 L CB 1.771 43.944 42.059 0.190 0.000 1.249 49 L HN 0.565 nan 8.230 nan 0.000 0.431 50 M N 4.251 123.984 119.600 0.221 0.000 2.106 50 M HA 0.337 4.815 4.480 -0.003 0.000 0.288 50 M C -1.089 175.320 176.300 0.182 0.000 0.941 50 M CA -0.577 54.862 55.300 0.231 0.000 0.934 50 M CB 1.406 34.170 32.600 0.273 0.000 1.551 50 M HN 0.485 nan 8.290 nan 0.000 0.437 51 K N 5.627 126.109 120.400 0.136 0.000 2.258 51 K HA 0.554 4.873 4.320 -0.003 0.000 0.284 51 K C -1.732 174.863 176.600 -0.010 0.000 1.051 51 K CA -0.348 55.980 56.287 0.068 0.000 0.923 51 K CB 0.759 33.291 32.500 0.054 0.000 1.046 51 K HN 0.788 nan 8.250 nan 0.000 0.474 52 L N 2.952 124.150 121.223 -0.043 0.000 2.356 52 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 52 L C -0.698 176.074 176.870 -0.163 0.000 0.996 52 L CA -0.739 54.028 54.840 -0.122 0.000 0.822 52 L CB 2.152 44.153 42.059 -0.096 0.000 1.256 52 L HN 0.592 nan 8.230 nan 0.000 0.413 53 S N 1.589 117.140 115.700 -0.247 0.000 2.500 53 S HA 0.434 4.902 4.470 -0.003 0.000 0.301 53 S C -0.444 173.951 174.600 -0.342 0.000 1.092 53 S CA -0.915 57.125 58.200 -0.267 0.000 1.030 53 S CB 1.757 64.812 63.200 -0.241 0.000 1.031 53 S HN 0.749 nan 8.310 nan 0.000 0.483 54 N N 0.969 119.473 118.700 -0.327 0.000 2.366 54 N HA 0.134 4.872 4.740 -0.003 0.000 0.277 54 N C 0.474 175.807 175.510 -0.295 0.000 1.275 54 N CA -0.318 52.523 53.050 -0.348 0.000 0.964 54 N CB -0.206 38.117 38.487 -0.274 0.000 1.167 54 N HN 0.470 nan 8.380 nan 0.000 0.568 55 Y N -0.909 119.301 120.300 -0.149 0.000 2.207 55 Y HA -0.111 4.441 4.550 0.003 0.000 0.287 55 Y C 1.300 177.126 175.900 -0.123 0.000 1.156 55 Y CA 1.500 59.528 58.100 -0.120 0.000 1.182 55 Y CB -0.357 38.057 38.460 -0.076 0.000 0.979 55 Y HN 0.515 nan 8.280 nan 0.000 0.521 56 D N -1.302 119.102 120.400 0.008 0.000 2.363 56 D HA 0.084 4.722 4.640 -0.003 0.000 0.226 56 D C 1.900 178.129 176.300 -0.118 0.000 1.020 56 D CA 1.109 55.076 54.000 -0.054 0.000 0.892 56 D CB -0.195 40.561 40.800 -0.074 0.000 0.900 56 D HN 0.437 nan 8.370 nan 0.000 0.531 57 G N 0.787 109.494 108.800 -0.154 0.000 2.157 57 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.248 57 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.248 57 G C 0.224 174.973 174.900 -0.252 0.000 0.979 57 G CA -0.211 44.786 45.100 -0.173 0.000 0.650 57 G HN 0.165 nan 8.290 nan 0.000 0.529 58 K N 0.753 120.909 120.400 -0.406 0.000 2.339 58 K HA 0.663 4.981 4.320 -0.003 0.000 0.286 58 K C 0.363 176.647 176.600 -0.527 0.000 1.050 58 K CA 0.552 56.395 56.287 -0.740 0.000 0.956 58 K CB 1.578 33.178 32.500 -1.500 0.000 0.990 58 K HN 0.766 nan 8.250 nan 0.000 0.475 59 A N 4.020 126.681 122.820 -0.267 0.000 2.355 59 A HA 0.786 5.105 4.320 -0.003 0.000 0.324 59 A C -0.124 177.531 177.584 0.118 0.000 1.117 59 A CA -0.937 51.060 52.037 -0.067 0.000 0.785 59 A CB 0.722 19.698 19.000 -0.040 0.000 1.254 59 A HN 0.808 nan 8.150 nan 0.000 0.453 60 I N -1.743 118.861 120.570 0.056 0.000 2.892 60 I HA 0.825 4.993 4.170 -0.003 0.000 0.306 60 I C -0.793 175.360 176.117 0.059 0.000 1.078 60 I CA -0.618 60.736 61.300 0.091 0.000 1.032 60 I CB 2.566 40.599 38.000 0.056 0.000 1.229 60 I HN 0.370 nan 8.210 nan 0.000 0.435 61 T N 3.426 118.021 114.554 0.069 0.000 2.809 61 T HA 0.538 4.886 4.350 -0.003 0.000 0.284 61 T C -0.429 174.406 174.700 0.226 0.000 0.992 61 T CA -0.426 61.749 62.100 0.124 0.000 0.957 61 T CB 1.630 70.577 68.868 0.133 0.000 0.942 61 T HN 0.417 nan 8.240 nan 0.000 0.439 62 V N 2.643 122.725 119.914 0.279 0.000 2.435 62 V HA 0.758 4.876 4.120 -0.003 0.000 0.290 62 V C 0.339 176.648 176.094 0.357 0.000 1.030 62 V CA -1.011 61.485 62.300 0.327 0.000 0.881 62 V CB 1.450 33.414 31.823 0.236 0.000 0.983 62 V HN 1.055 nan 8.190 nan 0.000 0.445 63 A N 6.205 129.236 122.820 0.351 0.000 2.290 63 A HA 0.834 5.152 4.320 -0.003 0.000 0.310 63 A C -0.572 177.152 177.584 0.232 0.000 1.202 63 A CA -0.371 51.785 52.037 0.200 0.000 0.837 63 A CB 0.226 19.201 19.000 -0.040 0.000 1.139 63 A HN 0.774 nan 8.150 nan 0.000 0.509 64 I N 1.851 122.576 120.570 0.258 0.000 2.433 64 I HA 0.214 4.382 4.170 -0.003 0.000 0.292 64 I C -0.526 175.800 176.117 0.349 0.000 1.001 64 I CA -0.726 60.738 61.300 0.274 0.000 1.119 64 I CB 1.971 40.090 38.000 0.197 0.000 1.289 64 I HN 0.598 nan 8.210 nan 0.000 0.438 65 D N 5.179 125.791 120.400 0.354 0.000 2.339 65 D HA 0.054 4.692 4.640 -0.003 0.000 0.256 65 D C 1.071 177.420 176.300 0.083 0.000 1.214 65 D CA -0.140 54.010 54.000 0.251 0.000 0.877 65 D CB 1.754 42.701 40.800 0.244 0.000 1.111 65 D HN 0.411 nan 8.370 nan 0.000 0.478 66 V N 2.125 122.023 119.914 -0.027 0.000 2.970 66 V HA -0.122 3.996 4.120 -0.003 0.000 0.260 66 V C 1.886 177.966 176.094 -0.024 0.000 1.100 66 V CA 1.846 64.131 62.300 -0.025 0.000 1.122 66 V CB -1.229 30.555 31.823 -0.065 0.000 0.721 66 V HN 0.667 nan 8.190 nan 0.000 0.483 67 T N -0.680 113.841 114.554 -0.055 0.000 3.023 67 T HA -0.013 4.335 4.350 -0.003 0.000 0.266 67 T C 1.208 175.904 174.700 -0.008 0.000 1.093 67 T CA 1.308 63.377 62.100 -0.053 0.000 1.129 67 T CB -0.475 68.335 68.868 -0.095 0.000 0.899 67 T HN 0.732 nan 8.240 nan 0.000 0.491 68 N N -0.577 118.129 118.700 0.010 0.000 1.986 68 N HA 0.119 4.858 4.740 -0.003 0.000 0.227 68 N C 0.401 176.054 175.510 0.238 0.000 1.387 68 N CA 0.305 53.416 53.050 0.103 0.000 0.810 68 N CB 0.124 38.410 38.487 -0.335 0.000 1.140 68 N HN 0.298 nan 8.380 nan 0.000 0.504 69 V N -0.653 119.353 119.914 0.154 0.000 4.112 69 V HA -0.289 3.829 4.120 -0.003 0.000 0.233 69 V C -0.635 175.616 176.094 0.261 0.000 0.458 69 V CA 1.024 63.400 62.300 0.127 0.000 0.909 69 V CB -3.078 28.719 31.823 -0.044 0.000 0.963 69 V HN 0.284 nan 8.190 nan 0.000 1.260 70 Y N -0.192 120.150 120.300 0.071 0.000 2.319 70 Y HA 0.568 5.118 4.550 -0.001 0.000 0.328 70 Y C 0.927 176.927 175.900 0.166 0.000 1.133 70 Y CA -1.876 56.276 58.100 0.087 0.000 1.265 70 Y CB 0.558 39.077 38.460 0.098 0.000 1.218 70 Y HN 0.242 nan 8.280 nan 0.000 0.508 71 I N 4.684 125.450 120.570 0.326 0.000 2.496 71 I HA -0.060 4.108 4.170 -0.003 0.000 0.285 71 I C 1.050 177.445 176.117 0.463 0.000 1.080 71 I CA 0.061 61.580 61.300 0.365 0.000 1.404 71 I CB 0.816 39.048 38.000 0.387 0.000 1.403 71 I HN 0.642 nan 8.210 nan 0.000 0.539 72 M N 4.179 123.988 119.600 0.349 0.000 2.545 72 M HA 0.284 4.762 4.480 -0.003 0.000 0.264 72 M C 0.851 177.222 176.300 0.119 0.000 1.155 72 M CA 0.409 55.919 55.300 0.350 0.000 1.162 72 M CB -0.215 32.565 32.600 0.300 0.000 1.330 72 M HN 0.803 nan 8.290 nan 0.000 0.479 73 G N -0.307 108.452 108.800 -0.067 0.000 2.323 73 G HA2 0.374 4.332 3.960 -0.003 0.000 0.291 73 G HA3 0.374 4.332 3.960 -0.003 0.000 0.291 73 G C -2.249 172.649 174.900 -0.003 0.000 1.278 73 G CA -0.565 44.327 45.100 -0.347 0.000 0.860 73 G HN 0.309 nan 8.290 nan 0.000 0.504 74 Y N -1.726 118.413 120.300 -0.268 0.000 2.638 74 Y HA 0.848 5.397 4.550 -0.001 0.000 0.335 74 Y C -1.739 173.853 175.900 -0.513 0.000 1.155 74 Y CA -1.676 56.313 58.100 -0.185 0.000 1.046 74 Y CB 1.682 40.107 38.460 -0.059 0.000 1.303 74 Y HN 0.997 nan 8.280 nan 0.000 0.460 75 L N 3.075 123.835 121.223 -0.771 0.000 2.341 75 L HA 0.866 5.204 4.340 -0.003 0.000 0.278 75 L C -1.627 175.069 176.870 -0.290 0.000 1.005 75 L CA -0.842 53.478 54.840 -0.866 0.000 0.818 75 L CB 1.685 42.907 42.059 -1.396 0.000 1.259 75 L HN 0.800 nan 8.230 nan 0.000 0.418 76 V N 6.662 126.442 119.914 -0.225 0.000 2.638 76 V HA 0.605 4.724 4.120 -0.003 0.000 0.306 76 V C -0.109 175.891 176.094 -0.157 0.000 1.052 76 V CA -0.295 61.950 62.300 -0.092 0.000 0.885 76 V CB 1.543 33.359 31.823 -0.011 0.000 0.999 76 V HN 1.061 nan 8.190 nan 0.000 0.424 77 N N 4.199 122.824 118.700 -0.125 0.000 1.424 77 N HA -0.234 4.504 4.740 -0.003 0.000 0.147 77 N C 0.849 176.292 175.510 -0.111 0.000 0.709 77 N CA 1.997 54.982 53.050 -0.108 0.000 1.052 77 N CB -1.278 37.127 38.487 -0.136 0.000 1.281 77 N HN 0.805 nan 8.380 nan 0.000 0.478 78 S N 0.030 115.658 115.700 -0.118 0.000 2.601 78 S HA 0.343 4.811 4.470 -0.003 0.000 0.244 78 S C -0.456 174.041 174.600 -0.171 0.000 1.001 78 S CA -0.124 58.006 58.200 -0.118 0.000 0.984 78 S CB 0.623 63.774 63.200 -0.080 0.000 0.842 78 S HN 0.467 nan 8.310 nan 0.000 0.474 79 T N 2.634 117.043 114.554 -0.241 0.000 2.824 79 T HA 0.516 4.864 4.350 -0.003 0.000 0.282 79 T C -0.177 174.196 174.700 -0.545 0.000 0.993 79 T CA -0.640 61.228 62.100 -0.387 0.000 0.967 79 T CB 1.671 70.291 68.868 -0.414 0.000 0.960 79 T HN 0.239 nan 8.240 nan 0.000 0.441 80 S N 2.164 117.511 115.700 -0.588 0.000 2.537 80 S HA 0.766 5.234 4.470 -0.003 0.000 0.301 80 S C -1.440 172.639 174.600 -0.868 0.000 1.092 80 S CA -0.850 56.964 58.200 -0.644 0.000 1.048 80 S CB 0.865 63.946 63.200 -0.197 0.000 1.053 80 S HN 0.602 nan 8.310 nan 0.000 0.501 81 Y N 0.608 120.425 120.300 -0.804 0.000 2.338 81 Y HA 0.627 5.174 4.550 -0.004 0.000 0.333 81 Y C -0.928 174.588 175.900 -0.640 0.000 0.968 81 Y CA -0.926 56.802 58.100 -0.620 0.000 1.123 81 Y CB 1.360 39.385 38.460 -0.725 0.000 1.165 81 Y HN 0.672 nan 8.280 nan 0.000 0.452 82 F N 2.448 122.331 119.950 -0.113 0.000 2.532 82 F HA 0.520 5.045 4.527 -0.003 0.000 0.321 82 F C -0.393 175.337 175.800 -0.116 0.000 1.089 82 F CA -1.199 56.726 58.000 -0.125 0.000 0.926 82 F CB 1.018 39.979 39.000 -0.065 0.000 1.168 82 F HN 0.255 nan 8.300 nan 0.000 0.459 83 F N 1.247 121.280 119.950 0.137 0.000 2.589 83 F HA -0.047 4.466 4.527 -0.025 0.000 0.352 83 F C 1.233 177.068 175.800 0.058 0.000 1.168 83 F CA -0.121 57.899 58.000 0.033 0.000 1.353 83 F CB 0.232 39.243 39.000 0.019 0.000 1.116 83 F HN 0.440 nan 8.300 nan 0.000 0.608 84 N N 2.992 121.838 118.700 0.244 0.000 2.895 84 N HA 0.080 4.818 4.740 -0.003 0.000 0.277 84 N C -1.060 174.525 175.510 0.126 0.000 1.185 84 N CA -0.027 53.102 53.050 0.132 0.000 1.106 84 N CB -0.307 38.225 38.487 0.076 0.000 1.422 84 N HN 0.751 nan 8.380 nan 0.000 0.521 85 E N -0.369 119.913 120.200 0.137 0.000 2.390 85 E HA 0.080 4.428 4.350 -0.003 0.000 0.280 85 E C 0.096 176.758 176.600 0.102 0.000 0.992 85 E CA -0.822 55.646 56.400 0.114 0.000 0.790 85 E CB 0.699 30.476 29.700 0.128 0.000 1.248 85 E HN 0.205 nan 8.360 nan 0.000 0.447 86 S N 1.542 117.289 115.700 0.078 0.000 2.382 86 S HA -0.199 4.269 4.470 -0.003 0.000 0.228 86 S C 0.971 175.616 174.600 0.074 0.000 1.027 86 S CA 1.694 59.929 58.200 0.059 0.000 0.991 86 S CB -0.367 62.861 63.200 0.046 0.000 0.823 86 S HN 0.529 nan 8.310 nan 0.000 0.469 87 D N 2.115 122.580 120.400 0.108 0.000 2.178 87 D HA 0.178 4.816 4.640 -0.003 0.000 0.202 87 D C 2.153 178.554 176.300 0.168 0.000 0.974 87 D CA 1.235 55.320 54.000 0.141 0.000 0.841 87 D CB -0.498 40.392 40.800 0.151 0.000 0.953 87 D HN 0.569 nan 8.370 nan 0.000 0.478 88 A N 0.481 123.406 122.820 0.176 0.000 1.930 88 A HA -0.103 4.216 4.320 -0.003 0.000 0.215 88 A C 2.057 179.618 177.584 -0.040 0.000 1.176 88 A CA 1.408 53.560 52.037 0.191 0.000 0.632 88 A CB -0.256 18.951 19.000 0.344 0.000 0.819 88 A HN 0.080 nan 8.150 nan 0.000 0.445 89 K N -0.056 120.316 120.400 -0.045 0.000 2.063 89 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 89 K C 1.740 178.217 176.600 -0.204 0.000 1.048 89 K CA 1.603 57.791 56.287 -0.165 0.000 0.928 89 K CB -0.562 31.893 32.500 -0.074 0.000 0.713 89 K HN 0.325 nan 8.250 nan 0.000 0.442 90 L N 0.530 121.714 121.223 -0.064 0.000 1.989 90 L HA -0.094 4.244 4.340 -0.003 0.000 0.211 90 L C 2.173 179.048 176.870 0.009 0.000 1.071 90 L CA 2.342 57.198 54.840 0.026 0.000 0.749 90 L CB -1.109 41.041 42.059 0.151 0.000 0.890 90 L HN 0.247 nan 8.230 nan 0.000 0.431 91 A N -0.658 122.112 122.820 -0.083 0.000 1.948 91 A HA -0.282 4.036 4.320 -0.003 0.000 0.220 91 A C 2.479 179.745 177.584 -0.530 0.000 1.177 91 A CA 2.327 54.106 52.037 -0.430 0.000 0.636 91 A CB -1.346 17.324 19.000 -0.549 0.000 0.815 91 A HN 0.728 nan 8.150 nan 0.000 0.449 92 S N -0.578 114.575 115.700 -0.912 0.000 2.469 92 S HA -0.214 4.254 4.470 -0.003 0.000 0.238 92 S C 1.665 175.951 174.600 -0.523 0.000 0.998 92 S CA 1.406 58.928 58.200 -1.131 0.000 0.957 92 S CB -0.493 61.827 63.200 -1.466 0.000 0.764 92 S HN 0.717 nan 8.310 nan 0.000 0.514 93 Q N -1.064 118.462 119.800 -0.457 0.000 2.432 93 Q HA 0.109 4.448 4.340 -0.003 0.000 0.205 93 Q C 0.669 176.272 176.000 -0.661 0.000 0.945 93 Q CA 0.898 56.366 55.803 -0.558 0.000 0.924 93 Q CB -0.030 28.283 28.738 -0.709 0.000 1.016 93 Q HN 0.796 nan 8.270 nan 0.000 0.503 94 Y N -1.553 118.669 120.300 -0.130 0.000 2.452 94 Y HA 0.152 4.699 4.550 -0.005 0.000 0.262 94 Y C 0.553 176.398 175.900 -0.092 0.000 1.089 94 Y CA -0.598 57.469 58.100 -0.055 0.000 1.262 94 Y CB 0.967 39.467 38.460 0.068 0.000 1.236 94 Y HN -0.115 nan 8.280 nan 0.000 0.512 95 V N -4.519 115.340 119.914 -0.091 0.000 3.046 95 V HA 0.514 4.632 4.120 -0.003 0.000 0.316 95 V C -0.156 175.843 176.094 -0.157 0.000 1.104 95 V CA -1.562 60.581 62.300 -0.262 0.000 1.006 95 V CB 1.491 32.922 31.823 -0.653 0.000 1.058 95 V HN 0.202 nan 8.190 nan 0.000 0.440 96 F N -0.335 119.669 119.950 0.089 0.000 3.074 96 F HA -0.127 4.394 4.527 -0.011 0.000 0.287 96 F C 1.058 176.876 175.800 0.029 0.000 0.932 96 F CA 0.267 58.303 58.000 0.060 0.000 0.995 96 F CB -2.123 36.919 39.000 0.070 0.000 0.966 96 F HN 1.083 nan 8.300 nan 0.000 0.721 97 A N 0.283 123.189 122.820 0.143 0.000 2.546 97 A HA 0.441 4.759 4.320 -0.003 0.000 0.243 97 A C 1.618 179.238 177.584 0.061 0.000 1.063 97 A CA 1.054 53.131 52.037 0.066 0.000 0.757 97 A CB -0.179 18.846 19.000 0.040 0.000 0.991 97 A HN 2.170 nan 8.150 nan 0.000 0.503 98 G N 1.375 110.190 108.800 0.025 0.000 2.234 98 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.235 98 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.235 98 G C 0.723 175.620 174.900 -0.004 0.000 0.997 98 G CA 0.837 45.941 45.100 0.008 0.000 0.623 98 G HN 2.191 nan 8.290 nan 0.000 0.514 99 S N 0.221 115.929 115.700 0.012 0.000 2.593 99 S HA 0.562 5.030 4.470 -0.003 0.000 0.269 99 S C 0.269 174.832 174.600 -0.062 0.000 1.334 99 S CA 0.738 58.918 58.200 -0.033 0.000 1.015 99 S CB 1.426 64.608 63.200 -0.029 0.000 0.912 99 S HN 0.629 nan 8.310 nan 0.000 0.541 100 T N 2.474 116.959 114.554 -0.115 0.000 2.749 100 T HA 0.354 4.702 4.350 -0.003 0.000 0.295 100 T C 0.137 174.719 174.700 -0.196 0.000 0.936 100 T CA -0.235 61.782 62.100 -0.139 0.000 1.060 100 T CB -0.306 68.472 68.868 -0.149 0.000 0.904 100 T HN 0.508 nan 8.240 nan 0.000 0.500 101 I N 3.583 124.067 120.570 -0.142 0.000 2.395 101 I HA 0.306 4.474 4.170 -0.003 0.000 0.289 101 I C -0.093 175.904 176.117 -0.201 0.000 1.023 101 I CA -0.630 60.595 61.300 -0.126 0.000 1.350 101 I CB 1.088 39.061 38.000 -0.046 0.000 1.409 101 I HN 0.236 nan 8.210 nan 0.000 0.507 102 V N 5.123 124.846 119.914 -0.319 0.000 2.459 102 V HA 0.288 4.406 4.120 -0.003 0.000 0.295 102 V C 0.113 176.139 176.094 -0.113 0.000 1.029 102 V CA -0.566 61.565 62.300 -0.283 0.000 0.874 102 V CB 1.873 33.382 31.823 -0.522 0.000 0.985 102 V HN 0.711 nan 8.190 nan 0.000 0.438 103 T N 6.589 121.117 114.554 -0.043 0.000 2.749 103 T HA 0.516 4.864 4.350 -0.003 0.000 0.295 103 T C 0.089 174.783 174.700 -0.009 0.000 0.936 103 T CA -0.192 61.912 62.100 0.006 0.000 1.060 103 T CB 0.396 69.266 68.868 0.003 0.000 0.904 103 T HN 0.334 nan 8.240 nan 0.000 0.500 104 L N 5.661 126.866 121.223 -0.031 0.000 2.467 104 L HA 0.232 4.570 4.340 -0.003 0.000 0.270 104 L C -0.993 175.720 176.870 -0.262 0.000 1.205 104 L CA -1.712 53.023 54.840 -0.175 0.000 0.828 104 L CB 0.362 42.232 42.059 -0.315 0.000 1.101 104 L HN 0.442 nan 8.230 nan 0.000 0.479 105 P HA 0.019 nan 4.420 nan 0.000 0.256 105 P C -1.298 175.969 177.300 -0.055 0.000 1.335 105 P CA 0.530 63.543 63.100 -0.144 0.000 0.808 105 P CB -0.188 31.525 31.700 0.022 0.000 1.305 106 Y N -3.095 117.310 120.300 0.176 0.000 2.609 106 Y HA 0.573 5.120 4.550 -0.005 0.000 0.336 106 Y C 0.264 176.237 175.900 0.123 0.000 1.129 106 Y CA -1.984 56.191 58.100 0.126 0.000 1.040 106 Y CB 0.008 38.537 38.460 0.116 0.000 1.310 106 Y HN -0.193 nan 8.280 nan 0.000 0.460 107 S N -0.258 115.561 115.700 0.198 0.000 2.641 107 S HA 0.486 4.954 4.470 -0.003 0.000 0.261 107 S C 1.038 175.380 174.600 -0.429 0.000 1.257 107 S CA -0.127 58.074 58.200 0.001 0.000 0.983 107 S CB 0.854 64.039 63.200 -0.025 0.000 0.990 107 S HN 1.416 nan 8.310 nan 0.000 0.572 108 G N -0.252 107.976 108.800 -0.953 0.000 3.088 108 G HA2 0.067 4.025 3.960 -0.003 0.000 0.212 108 G HA3 0.067 4.025 3.960 -0.003 0.000 0.212 108 G C 0.323 174.758 174.900 -0.774 0.000 1.173 108 G CA -0.398 43.758 45.100 -1.573 0.000 0.779 108 G HN 0.806 nan 8.290 nan 0.000 0.540 109 N N -0.517 117.909 118.700 -0.457 0.000 2.492 109 N HA 0.043 4.781 4.740 -0.003 0.000 0.262 109 N C 1.090 176.473 175.510 -0.211 0.000 1.202 109 N CA -0.403 52.460 53.050 -0.311 0.000 0.926 109 N CB 0.468 38.873 38.487 -0.137 0.000 1.078 109 N HN 0.063 nan 8.380 nan 0.000 0.454 110 Y N 1.530 121.740 120.300 -0.151 0.000 2.114 110 Y HA -0.193 4.332 4.550 -0.042 0.000 0.282 110 Y C 1.958 177.811 175.900 -0.077 0.000 1.165 110 Y CA 1.274 59.310 58.100 -0.105 0.000 1.148 110 Y CB -0.199 38.220 38.460 -0.068 0.000 0.972 110 Y HN 0.664 nan 8.280 nan 0.000 0.504 111 E N 0.153 120.418 120.200 0.110 0.000 2.077 111 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 111 E C 2.066 178.682 176.600 0.027 0.000 0.989 111 E CA 1.051 57.485 56.400 0.056 0.000 0.800 111 E CB -0.202 29.526 29.700 0.046 0.000 0.746 111 E HN 0.387 nan 8.360 nan 0.000 0.452 112 K N 0.705 121.110 120.400 0.008 0.000 2.057 112 K HA -0.013 4.305 4.320 -0.003 0.000 0.206 112 K C 2.460 179.041 176.600 -0.031 0.000 1.050 112 K CA 0.472 56.764 56.287 0.009 0.000 0.935 112 K CB -0.520 31.993 32.500 0.021 0.000 0.715 112 K HN 0.179 nan 8.250 nan 0.000 0.439 113 L N 1.163 122.336 121.223 -0.083 0.000 2.083 113 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 113 L C 2.609 179.424 176.870 -0.092 0.000 1.083 113 L CA 1.314 56.057 54.840 -0.162 0.000 0.752 113 L CB -0.349 41.650 42.059 -0.099 0.000 0.899 113 L HN 0.254 nan 8.230 nan 0.000 0.433 114 Q N -0.911 118.876 119.800 -0.021 0.000 2.079 114 Q HA -0.155 4.183 4.340 -0.003 0.000 0.200 114 Q C 2.183 178.174 176.000 -0.015 0.000 0.974 114 Q CA 1.901 57.696 55.803 -0.014 0.000 0.840 114 Q CB -0.170 28.567 28.738 -0.003 0.000 0.898 114 Q HN 0.465 nan 8.270 nan 0.000 0.430 115 T N 0.966 115.517 114.554 -0.005 0.000 2.746 115 T HA -0.172 4.177 4.350 -0.003 0.000 0.267 115 T C 1.913 176.618 174.700 0.008 0.000 1.039 115 T CA 1.291 63.396 62.100 0.009 0.000 1.142 115 T CB -0.276 68.607 68.868 0.026 0.000 0.866 115 T HN 0.391 nan 8.240 nan 0.000 0.444 116 A N 1.252 124.063 122.820 -0.015 0.000 1.930 116 A HA 0.236 4.554 4.320 -0.003 0.000 0.217 116 A C 2.535 180.103 177.584 -0.027 0.000 1.175 116 A CA 1.654 53.683 52.037 -0.014 0.000 0.627 116 A CB -0.867 18.050 19.000 -0.138 0.000 0.815 116 A HN 0.507 nan 8.150 nan 0.000 0.443 117 A N -1.881 120.906 122.820 -0.056 0.000 2.119 117 A HA 0.382 4.701 4.320 -0.003 0.000 0.216 117 A C 1.937 179.514 177.584 -0.011 0.000 1.152 117 A CA 1.329 53.347 52.037 -0.032 0.000 0.708 117 A CB -0.906 18.073 19.000 -0.035 0.000 0.805 117 A HN 1.895 nan 8.150 nan 0.000 0.460 118 G N -0.400 108.396 108.800 -0.006 0.000 2.153 118 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.252 118 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.252 118 G C 0.009 174.906 174.900 -0.005 0.000 0.994 118 G CA 0.768 45.868 45.100 -0.000 0.000 0.698 118 G HN 1.136 nan 8.290 nan 0.000 0.521 119 K N -0.603 119.790 120.400 -0.010 0.000 2.562 119 K HA 0.648 4.967 4.320 -0.003 0.000 0.267 119 K C 0.065 176.652 176.600 -0.021 0.000 0.938 119 K CA -1.115 55.163 56.287 -0.014 0.000 0.840 119 K CB 1.800 34.291 32.500 -0.014 0.000 1.390 119 K HN 0.643 nan 8.250 nan 0.000 0.428 120 I N -1.029 119.525 120.570 -0.026 0.000 2.612 120 I HA 0.296 4.464 4.170 -0.003 0.000 0.295 120 I C 1.184 177.265 176.117 -0.059 0.000 1.011 120 I CA -0.867 60.408 61.300 -0.042 0.000 1.326 120 I CB 1.152 39.128 38.000 -0.040 0.000 1.427 120 I HN 0.658 nan 8.210 nan 0.000 0.537 121 R N 2.222 122.662 120.500 -0.099 0.000 2.140 121 R HA -0.227 4.112 4.340 -0.003 0.000 0.250 121 R C 1.726 177.971 176.300 -0.092 0.000 1.150 121 R CA 2.536 58.558 56.100 -0.129 0.000 0.966 121 R CB -0.434 29.708 30.300 -0.264 0.000 0.869 121 R HN 0.757 nan 8.270 nan 0.000 0.445 122 E N 0.177 120.327 120.200 -0.084 0.000 2.219 122 E HA -0.188 4.160 4.350 -0.003 0.000 0.198 122 E C 1.175 177.751 176.600 -0.039 0.000 0.998 122 E CA 1.365 57.730 56.400 -0.058 0.000 0.818 122 E CB 0.079 29.749 29.700 -0.049 0.000 0.741 122 E HN 0.309 nan 8.360 nan 0.000 0.477 123 K N -0.315 120.063 120.400 -0.036 0.000 2.358 123 K HA 0.253 4.571 4.320 -0.003 0.000 0.200 123 K C -0.177 176.410 176.600 -0.021 0.000 1.030 123 K CA -0.089 56.183 56.287 -0.025 0.000 1.097 123 K CB 0.804 33.291 32.500 -0.021 0.000 0.862 123 K HN 0.073 nan 8.250 nan 0.000 0.534 124 I N 3.243 123.798 120.570 -0.026 0.000 2.297 124 I HA 0.180 4.348 4.170 -0.003 0.000 0.291 124 I C -2.423 173.685 176.117 -0.014 0.000 1.033 124 I CA -2.608 58.681 61.300 -0.019 0.000 1.253 124 I CB 1.028 39.017 38.000 -0.019 0.000 1.396 124 I HN -0.246 nan 8.210 nan 0.000 0.476 125 P HA 0.158 nan 4.420 nan 0.000 0.266 125 P C -0.777 176.524 177.300 0.001 0.000 1.195 125 P CA 0.174 63.271 63.100 -0.004 0.000 0.768 125 P CB 0.561 32.261 31.700 -0.000 0.000 0.838 126 L N 1.959 123.184 121.223 0.004 0.000 2.303 126 L HA 0.911 5.250 4.340 -0.003 0.000 0.266 126 L C 0.802 177.686 176.870 0.024 0.000 1.011 126 L CA -0.479 54.367 54.840 0.010 0.000 0.818 126 L CB 2.035 44.098 42.059 0.007 0.000 1.326 126 L HN 0.631 nan 8.230 nan 0.000 0.435 127 G N -0.550 108.275 108.800 0.041 0.000 2.369 127 G HA2 0.059 4.017 3.960 -0.003 0.000 0.293 127 G HA3 0.059 4.017 3.960 -0.003 0.000 0.293 127 G C -0.527 174.481 174.900 0.181 0.000 1.301 127 G CA -0.748 44.417 45.100 0.108 0.000 0.913 127 G HN 0.261 nan 8.290 nan 0.000 0.540 128 F N 0.932 120.845 119.950 -0.062 0.000 2.102 128 F HA 0.130 4.660 4.527 0.004 0.000 0.298 128 F C 0.350 176.157 175.800 0.013 0.000 1.105 128 F CA 2.118 60.103 58.000 -0.024 0.000 1.239 128 F CB -1.474 37.554 39.000 0.046 0.000 0.991 128 F HN 0.281 nan 8.300 nan 0.000 0.474 129 P HA -0.148 nan 4.420 nan 0.000 0.215 129 P C 1.571 178.926 177.300 0.091 0.000 1.153 129 P CA 2.210 65.433 63.100 0.205 0.000 0.853 129 P CB -0.209 31.585 31.700 0.156 0.000 0.788 130 A N -0.605 122.252 122.820 0.061 0.000 1.902 130 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 130 A C 2.138 179.711 177.584 -0.018 0.000 1.181 130 A CA 1.503 53.551 52.037 0.018 0.000 0.623 130 A CB -1.683 17.327 19.000 0.016 0.000 0.818 130 A HN 0.157 nan 8.150 nan 0.000 0.443 131 L N 0.454 121.655 121.223 -0.037 0.000 2.017 131 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 131 L C 1.991 178.781 176.870 -0.134 0.000 1.073 131 L CA 2.817 57.603 54.840 -0.091 0.000 0.745 131 L CB -0.774 41.206 42.059 -0.133 0.000 0.894 131 L HN 0.537 nan 8.230 nan 0.000 0.432 132 D N -1.296 119.010 120.400 -0.156 0.000 2.106 132 D HA -0.219 4.419 4.640 -0.003 0.000 0.191 132 D C 2.049 178.292 176.300 -0.096 0.000 0.997 132 D CA 1.845 55.734 54.000 -0.186 0.000 0.834 132 D CB -0.049 40.670 40.800 -0.134 0.000 0.956 132 D HN 0.410 nan 8.370 nan 0.000 0.448 133 S N -0.395 115.280 115.700 -0.041 0.000 2.368 133 S HA -0.119 4.349 4.470 -0.003 0.000 0.225 133 S C 2.103 176.666 174.600 -0.062 0.000 1.030 133 S CA 1.021 59.204 58.200 -0.028 0.000 0.999 133 S CB -0.522 62.674 63.200 -0.008 0.000 0.844 133 S HN 0.497 nan 8.310 nan 0.000 0.459 134 A N 1.517 124.285 122.820 -0.087 0.000 1.877 134 A HA -0.051 4.268 4.320 -0.003 0.000 0.216 134 A C 2.081 179.554 177.584 -0.186 0.000 1.186 134 A CA 1.251 53.209 52.037 -0.131 0.000 0.620 134 A CB -0.733 18.195 19.000 -0.121 0.000 0.822 134 A HN 0.476 nan 8.150 nan 0.000 0.443 135 I N -0.470 119.995 120.570 -0.176 0.000 2.226 135 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 135 I C 2.577 178.608 176.117 -0.143 0.000 1.100 135 I CA 1.730 62.912 61.300 -0.197 0.000 1.374 135 I CB -0.585 37.293 38.000 -0.203 0.000 1.057 135 I HN 0.252 nan 8.210 nan 0.000 0.413 136 T N -0.097 114.396 114.554 -0.102 0.000 2.746 136 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 136 T C 1.923 176.653 174.700 0.051 0.000 1.039 136 T CA 2.040 64.129 62.100 -0.020 0.000 1.142 136 T CB -0.377 68.508 68.868 0.029 0.000 0.866 136 T HN 0.364 nan 8.240 nan 0.000 0.444 137 T N 2.400 116.943 114.554 -0.017 0.000 2.684 137 T HA 0.011 4.359 4.350 -0.003 0.000 0.267 137 T C 1.939 176.589 174.700 -0.083 0.000 1.036 137 T CA 0.958 63.034 62.100 -0.039 0.000 1.148 137 T CB -0.417 68.390 68.868 -0.101 0.000 0.863 137 T HN 0.265 nan 8.240 nan 0.000 0.436 138 L N -0.363 120.739 121.223 -0.202 0.000 2.156 138 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 138 L C 2.261 179.097 176.870 -0.057 0.000 1.095 138 L CA 0.992 55.651 54.840 -0.300 0.000 0.770 138 L CB -0.533 41.003 42.059 -0.871 0.000 0.914 138 L HN 0.214 nan 8.230 nan 0.000 0.439 139 F N 0.479 120.304 119.950 -0.208 0.000 2.134 139 F HA -0.233 4.290 4.527 -0.007 0.000 0.299 139 F C 2.558 178.233 175.800 -0.208 0.000 1.097 139 F CA 1.648 59.516 58.000 -0.220 0.000 1.264 139 F CB -0.142 38.632 39.000 -0.378 0.000 1.001 139 F HN 0.161 nan 8.300 nan 0.000 0.479 140 H N -1.681 117.425 119.070 0.060 0.000 2.539 140 H HA -0.019 4.536 4.556 -0.002 0.000 0.269 140 H C -0.061 175.281 175.328 0.025 0.000 0.980 140 H CA 0.460 56.504 56.048 -0.006 0.000 1.152 140 H CB -0.915 28.881 29.762 0.057 0.000 1.407 140 H HN 0.293 nan 8.280 nan 0.000 0.564 141 Y N 2.849 123.124 120.300 -0.041 0.000 2.961 141 Y HA -0.284 4.262 4.550 -0.007 0.000 0.184 141 Y C -0.286 175.599 175.900 -0.025 0.000 1.515 141 Y CA -0.270 57.761 58.100 -0.115 0.000 0.883 141 Y CB -1.140 37.153 38.460 -0.278 0.000 1.412 141 Y HN 0.160 nan 8.280 nan 0.000 0.362 142 D N 2.777 122.997 120.400 -0.300 0.000 2.365 142 D HA 0.178 4.816 4.640 -0.003 0.000 0.237 142 D C 1.161 177.141 176.300 -0.534 0.000 1.190 142 D CA 0.530 54.342 54.000 -0.313 0.000 0.867 142 D CB 0.822 41.540 40.800 -0.137 0.000 1.050 142 D HN 0.465 nan 8.370 nan 0.000 0.491 143 S N 1.789 117.077 115.700 -0.685 0.000 2.419 143 S HA -0.224 4.244 4.470 -0.003 0.000 0.233 143 S C 1.793 176.298 174.600 -0.158 0.000 1.016 143 S CA 1.570 59.419 58.200 -0.584 0.000 0.974 143 S CB -0.657 62.374 63.200 -0.281 0.000 0.786 143 S HN 0.561 nan 8.310 nan 0.000 0.492 144 T N -1.796 112.687 114.554 -0.119 0.000 3.055 144 T HA 0.436 4.785 4.350 -0.003 0.000 0.265 144 T C 1.412 176.095 174.700 -0.029 0.000 1.111 144 T CA 0.589 62.668 62.100 -0.035 0.000 1.118 144 T CB -0.169 68.681 68.868 -0.030 0.000 0.909 144 T HN 0.575 nan 8.240 nan 0.000 0.501 145 A N -0.195 122.587 122.820 -0.064 0.000 2.508 145 A HA 0.864 5.182 4.320 -0.003 0.000 0.250 145 A C 2.284 179.838 177.584 -0.049 0.000 1.208 145 A CA 0.505 52.511 52.037 -0.051 0.000 0.960 145 A CB -0.343 18.622 19.000 -0.059 0.000 1.099 145 A HN 0.545 nan 8.150 nan 0.000 0.542 146 A N 0.474 123.274 122.820 -0.032 0.000 1.898 146 A HA 0.192 4.511 4.320 -0.003 0.000 0.216 146 A C 2.394 180.077 177.584 0.166 0.000 1.181 146 A CA 1.907 53.957 52.037 0.022 0.000 0.620 146 A CB -0.843 18.270 19.000 0.188 0.000 0.819 146 A HN 1.077 nan 8.150 nan 0.000 0.442 147 A N 0.016 122.930 122.820 0.157 0.000 1.883 147 A HA 0.093 4.411 4.320 -0.003 0.000 0.217 147 A C 2.517 180.142 177.584 0.068 0.000 1.186 147 A CA 2.301 54.331 52.037 -0.012 0.000 0.624 147 A CB -1.076 17.711 19.000 -0.356 0.000 0.822 147 A HN 1.099 nan 8.150 nan 0.000 0.444 148 A N -0.299 122.532 122.820 0.017 0.000 1.933 148 A HA 0.168 4.486 4.320 -0.003 0.000 0.218 148 A C 2.496 180.088 177.584 0.014 0.000 1.175 148 A CA 2.074 54.118 52.037 0.012 0.000 0.628 148 A CB -0.979 18.015 19.000 -0.010 0.000 0.814 148 A HN 1.085 nan 8.150 nan 0.000 0.444 149 A N -1.062 121.734 122.820 -0.040 0.000 1.902 149 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 149 A C 1.919 179.441 177.584 -0.103 0.000 1.181 149 A CA 1.542 53.501 52.037 -0.131 0.000 0.623 149 A CB -0.740 18.098 19.000 -0.271 0.000 0.818 149 A HN 0.442 nan 8.150 nan 0.000 0.443 150 F N 0.029 120.014 119.950 0.058 0.000 2.134 150 F HA -0.115 4.396 4.527 -0.026 0.000 0.299 150 F C 2.131 178.005 175.800 0.125 0.000 1.097 150 F CA 1.276 59.358 58.000 0.136 0.000 1.264 150 F CB -0.622 38.564 39.000 0.311 0.000 1.001 150 F HN 0.092 nan 8.300 nan 0.000 0.479 151 L N -0.905 120.484 121.223 0.276 0.000 2.042 151 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 151 L C 2.352 179.313 176.870 0.151 0.000 1.076 151 L CA 0.814 55.780 54.840 0.210 0.000 0.749 151 L CB -0.829 41.303 42.059 0.122 0.000 0.893 151 L HN -0.024 nan 8.230 nan 0.000 0.432 152 V N 0.032 119.999 119.914 0.089 0.000 2.307 152 V HA -0.289 3.829 4.120 -0.003 0.000 0.245 152 V C 2.278 178.415 176.094 0.072 0.000 1.045 152 V CA 1.895 64.226 62.300 0.052 0.000 1.024 152 V CB -0.284 31.543 31.823 0.006 0.000 0.651 152 V HN 0.304 nan 8.190 nan 0.000 0.449 153 I N -0.452 120.164 120.570 0.076 0.000 2.226 153 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 153 I C 2.281 178.489 176.117 0.152 0.000 1.100 153 I CA 1.697 63.050 61.300 0.090 0.000 1.374 153 I CB -0.296 37.733 38.000 0.050 0.000 1.057 153 I HN 0.230 nan 8.210 nan 0.000 0.413 154 I N 0.313 121.005 120.570 0.203 0.000 2.208 154 I HA -0.340 3.828 4.170 -0.003 0.000 0.245 154 I C 2.561 178.774 176.117 0.161 0.000 1.097 154 I CA 1.614 63.027 61.300 0.188 0.000 1.363 154 I CB -0.351 37.763 38.000 0.190 0.000 1.051 154 I HN 0.310 nan 8.210 nan 0.000 0.413 155 Q N -0.314 119.589 119.800 0.172 0.000 2.123 155 Q HA -0.122 4.216 4.340 -0.003 0.000 0.199 155 Q C 2.022 178.094 176.000 0.120 0.000 0.966 155 Q CA 1.748 57.637 55.803 0.144 0.000 0.845 155 Q CB -0.094 28.708 28.738 0.106 0.000 0.907 155 Q HN 0.472 nan 8.270 nan 0.000 0.439 156 T N -0.188 114.436 114.554 0.117 0.000 3.085 156 T HA -0.055 4.294 4.350 -0.003 0.000 0.263 156 T C 1.727 176.549 174.700 0.203 0.000 1.127 156 T CA 1.424 63.605 62.100 0.137 0.000 1.103 156 T CB 0.010 68.920 68.868 0.071 0.000 0.921 156 T HN 0.510 nan 8.240 nan 0.000 0.510 157 T N -0.508 114.139 114.554 0.155 0.000 3.397 157 T HA 0.479 4.827 4.350 -0.003 0.000 0.233 157 T C 2.318 177.023 174.700 0.009 0.000 0.969 157 T CA 0.451 62.627 62.100 0.128 0.000 1.316 157 T CB -0.667 68.335 68.868 0.223 0.000 1.175 157 T HN 0.088 nan 8.240 nan 0.000 0.381 158 A N 2.016 124.853 122.820 0.028 0.000 1.877 158 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 158 A C 2.373 179.900 177.584 -0.094 0.000 1.186 158 A CA 1.693 53.703 52.037 -0.046 0.000 0.620 158 A CB -0.786 18.198 19.000 -0.025 0.000 0.822 158 A HN 0.574 nan 8.150 nan 0.000 0.443 159 E N -0.246 119.951 120.200 -0.006 0.000 2.106 159 E HA -0.123 4.226 4.350 -0.003 0.000 0.192 159 E C 2.296 178.953 176.600 0.094 0.000 0.984 159 E CA 1.201 57.632 56.400 0.052 0.000 0.806 159 E CB -0.602 29.186 29.700 0.147 0.000 0.750 159 E HN 0.559 nan 8.360 nan 0.000 0.458 160 S N 1.169 116.911 115.700 0.069 0.000 2.382 160 S HA -0.160 4.308 4.470 -0.003 0.000 0.228 160 S C 2.205 176.780 174.600 -0.041 0.000 1.027 160 S CA 1.831 60.068 58.200 0.062 0.000 0.991 160 S CB -0.174 63.083 63.200 0.094 0.000 0.823 160 S HN 0.358 nan 8.310 nan 0.000 0.469 161 S N 1.057 116.678 115.700 -0.131 0.000 2.399 161 S HA -0.034 4.434 4.470 -0.003 0.000 0.231 161 S C 1.904 176.393 174.600 -0.184 0.000 1.022 161 S CA 0.778 58.866 58.200 -0.187 0.000 0.983 161 S CB -0.487 62.583 63.200 -0.217 0.000 0.803 161 S HN 0.618 nan 8.310 nan 0.000 0.480 162 R N -0.426 119.923 120.500 -0.252 0.000 2.153 162 R HA 0.272 4.610 4.340 -0.003 0.000 0.218 162 R C -0.575 175.372 176.300 -0.588 0.000 1.072 162 R CA 0.650 56.452 56.100 -0.496 0.000 0.990 162 R CB -0.005 29.748 30.300 -0.912 0.000 0.889 162 R HN 0.422 nan 8.270 nan 0.000 0.452 163 F N -0.177 119.778 119.950 0.007 0.000 2.579 163 F HA 0.273 4.775 4.527 -0.042 0.000 0.325 163 F C 0.869 176.720 175.800 0.085 0.000 1.162 163 F CA -1.121 56.931 58.000 0.086 0.000 0.946 163 F CB 1.727 40.807 39.000 0.134 0.000 1.211 163 F HN -0.326 nan 8.300 nan 0.000 0.447 164 K N 2.226 122.777 120.400 0.251 0.000 2.152 164 K HA -0.251 4.067 4.320 -0.003 0.000 0.206 164 K C 1.783 178.506 176.600 0.205 0.000 1.048 164 K CA 1.775 58.167 56.287 0.175 0.000 0.933 164 K CB -0.139 32.444 32.500 0.138 0.000 0.721 164 K HN 0.757 nan 8.250 nan 0.000 0.447 165 Y N 1.233 121.629 120.300 0.161 0.000 2.181 165 Y HA -0.198 4.345 4.550 -0.012 0.000 0.288 165 Y C 1.679 177.637 175.900 0.098 0.000 1.146 165 Y CA 1.766 59.929 58.100 0.105 0.000 1.164 165 Y CB -0.066 38.434 38.460 0.068 0.000 0.982 165 Y HN 0.013 nan 8.280 nan 0.000 0.515 166 I N 0.185 120.850 120.570 0.158 0.000 2.315 166 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 166 I C 2.499 178.642 176.117 0.044 0.000 1.117 166 I CA 1.626 62.959 61.300 0.055 0.000 1.404 166 I CB -0.545 37.566 38.000 0.185 0.000 1.071 166 I HN 0.329 nan 8.210 nan 0.000 0.419 167 E N 1.456 121.720 120.200 0.107 0.000 2.070 167 E HA -0.242 4.106 4.350 -0.003 0.000 0.197 167 E C 2.270 178.957 176.600 0.145 0.000 1.004 167 E CA 1.663 58.164 56.400 0.169 0.000 0.805 167 E CB -0.239 29.516 29.700 0.092 0.000 0.744 167 E HN 0.523 nan 8.360 nan 0.000 0.451 168 G N 0.394 109.202 108.800 0.013 0.000 2.422 168 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.218 168 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.218 168 G C 1.529 176.360 174.900 -0.115 0.000 1.146 168 G CA 0.500 45.572 45.100 -0.046 0.000 0.769 168 G HN 0.199 nan 8.290 nan 0.000 0.547 169 Q N 0.115 119.776 119.800 -0.232 0.000 2.084 169 Q HA -0.055 4.283 4.340 -0.003 0.000 0.202 169 Q C 2.736 178.687 176.000 -0.082 0.000 0.978 169 Q CA 0.706 56.384 55.803 -0.209 0.000 0.844 169 Q CB -0.311 28.264 28.738 -0.272 0.000 0.898 169 Q HN 0.424 nan 8.270 nan 0.000 0.426 170 I N 0.628 121.183 120.570 -0.026 0.000 2.226 170 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 170 I C 2.427 178.540 176.117 -0.006 0.000 1.100 170 I CA 0.968 62.257 61.300 -0.018 0.000 1.374 170 I CB -1.083 36.875 38.000 -0.071 0.000 1.057 170 I HN 0.150 nan 8.210 nan 0.000 0.413 171 I N 0.283 120.864 120.570 0.018 0.000 2.208 171 I HA -0.331 3.837 4.170 -0.003 0.000 0.245 171 I C 2.669 178.725 176.117 -0.101 0.000 1.097 171 I CA 1.416 62.709 61.300 -0.012 0.000 1.363 171 I CB -0.248 37.800 38.000 0.079 0.000 1.051 171 I HN 0.169 nan 8.210 nan 0.000 0.413 172 M N -0.290 119.266 119.600 -0.074 0.000 2.267 172 M HA -0.187 4.292 4.480 -0.003 0.000 0.263 172 M C 1.386 177.631 176.300 -0.091 0.000 1.063 172 M CA 1.633 56.885 55.300 -0.080 0.000 1.090 172 M CB -0.270 32.288 32.600 -0.069 0.000 1.392 172 M HN 0.108 nan 8.290 nan 0.000 0.422 173 R N -0.129 120.321 120.500 -0.083 0.000 2.586 173 R HA 0.278 4.616 4.340 -0.003 0.000 0.306 173 R C 1.258 177.500 176.300 -0.095 0.000 1.079 173 R CA -0.241 55.824 56.100 -0.059 0.000 1.083 173 R CB -0.090 30.204 30.300 -0.009 0.000 1.306 173 R HN 0.368 nan 8.270 nan 0.000 0.567 174 I N -0.466 119.918 120.570 -0.311 0.000 2.286 174 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 174 I C 1.461 177.393 176.117 -0.309 0.000 1.115 174 I CA 1.475 62.342 61.300 -0.722 0.000 1.392 174 I CB 0.080 37.456 38.000 -1.039 0.000 1.065 174 I HN 0.136 nan 8.210 nan 0.000 0.418 175 S N -1.020 114.574 115.700 -0.177 0.000 2.499 175 S HA 0.102 4.570 4.470 -0.003 0.000 0.225 175 S C 0.781 175.359 174.600 -0.038 0.000 1.050 175 S CA 0.015 58.162 58.200 -0.088 0.000 0.928 175 S CB 0.375 63.520 63.200 -0.092 0.000 0.803 175 S HN 0.222 nan 8.310 nan 0.000 0.506 176 K N 2.065 122.443 120.400 -0.037 0.000 2.507 176 K HA 0.300 4.619 4.320 -0.003 0.000 0.252 176 K C -1.424 175.172 176.600 -0.006 0.000 0.943 176 K CA -0.587 55.690 56.287 -0.017 0.000 0.808 176 K CB 0.790 33.275 32.500 -0.024 0.000 1.142 176 K HN -0.018 nan 8.250 nan 0.000 0.426 177 N N 1.156 119.863 118.700 0.011 0.000 2.416 177 N HA 0.228 4.966 4.740 -0.003 0.000 0.246 177 N C -0.185 175.325 175.510 0.001 0.000 1.260 177 N CA 0.349 53.407 53.050 0.014 0.000 0.897 177 N CB 1.392 39.890 38.487 0.019 0.000 1.110 177 N HN 0.774 nan 8.380 nan 0.000 0.439 178 G N -1.025 107.774 108.800 -0.001 0.000 2.746 178 G HA2 0.436 4.394 3.960 -0.003 0.000 0.297 178 G HA3 0.436 4.394 3.960 -0.003 0.000 0.297 178 G C -0.377 174.519 174.900 -0.006 0.000 1.426 178 G CA -0.753 44.343 45.100 -0.006 0.000 0.989 178 G HN 0.411 nan 8.290 nan 0.000 0.520 179 V N 0.009 119.918 119.914 -0.008 0.000 3.032 179 V HA 0.419 4.537 4.120 -0.003 0.000 0.307 179 V C -1.751 174.338 176.094 -0.009 0.000 1.097 179 V CA -1.311 60.983 62.300 -0.011 0.000 1.191 179 V CB 0.331 32.147 31.823 -0.013 0.000 0.964 179 V HN 0.614 nan 8.190 nan 0.000 0.494 180 P HA 0.160 nan 4.420 nan 0.000 0.269 180 P C 0.074 177.380 177.300 0.010 0.000 1.209 180 P CA 0.077 63.175 63.100 -0.004 0.000 0.776 180 P CB 0.566 32.255 31.700 -0.017 0.000 0.876 181 S N 1.975 117.699 115.700 0.041 0.000 2.584 181 S HA 0.091 4.559 4.470 -0.003 0.000 0.270 181 S C 1.548 176.173 174.600 0.042 0.000 1.346 181 S CA -0.499 57.739 58.200 0.063 0.000 1.018 181 S CB -0.072 63.216 63.200 0.146 0.000 0.899 181 S HN 0.356 nan 8.310 nan 0.000 0.542 182 L N 1.415 122.649 121.223 0.019 0.000 2.131 182 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 182 L C 3.001 179.853 176.870 -0.031 0.000 1.092 182 L CA 1.487 56.320 54.840 -0.011 0.000 0.759 182 L CB -1.102 40.947 42.059 -0.017 0.000 0.903 182 L HN 0.951 nan 8.230 nan 0.000 0.435 183 A N -0.316 122.485 122.820 -0.032 0.000 1.902 183 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 183 A C 2.380 179.900 177.584 -0.107 0.000 1.181 183 A CA 2.382 54.333 52.037 -0.144 0.000 0.623 183 A CB -0.927 17.870 19.000 -0.338 0.000 0.818 183 A HN 0.367 nan 8.150 nan 0.000 0.443 184 T N 0.633 115.244 114.554 0.095 0.000 2.652 184 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 184 T C 1.815 176.494 174.700 -0.035 0.000 1.039 184 T CA 1.580 63.738 62.100 0.098 0.000 1.153 184 T CB -0.343 68.599 68.868 0.123 0.000 0.863 184 T HN 0.317 nan 8.240 nan 0.000 0.428 185 I N 2.185 122.729 120.570 -0.043 0.000 2.163 185 I HA -0.174 3.994 4.170 -0.003 0.000 0.243 185 I C 2.883 178.959 176.117 -0.068 0.000 1.085 185 I CA 1.851 63.106 61.300 -0.074 0.000 1.347 185 I CB -1.670 36.288 38.000 -0.071 0.000 1.044 185 I HN 0.374 nan 8.210 nan 0.000 0.408 186 S N 1.302 116.957 115.700 -0.076 0.000 2.368 186 S HA -0.145 4.323 4.470 -0.003 0.000 0.225 186 S C 2.131 176.676 174.600 -0.092 0.000 1.030 186 S CA 0.974 59.133 58.200 -0.069 0.000 0.999 186 S CB -0.983 62.171 63.200 -0.077 0.000 0.844 186 S HN 0.430 nan 8.310 nan 0.000 0.459 187 L N 1.360 122.449 121.223 -0.223 0.000 2.017 187 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 187 L C 2.983 179.734 176.870 -0.198 0.000 1.073 187 L CA 1.839 56.400 54.840 -0.465 0.000 0.745 187 L CB -0.742 40.676 42.059 -1.068 0.000 0.894 187 L HN 0.384 nan 8.230 nan 0.000 0.432 188 E N 0.155 120.320 120.200 -0.059 0.000 2.049 188 E HA -0.233 4.115 4.350 -0.003 0.000 0.198 188 E C 1.945 178.707 176.600 0.270 0.000 1.007 188 E CA 1.473 57.986 56.400 0.189 0.000 0.809 188 E CB -0.210 29.569 29.700 0.131 0.000 0.749 188 E HN 0.453 nan 8.360 nan 0.000 0.450 189 N N 0.602 119.394 118.700 0.153 0.000 2.223 189 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 189 N C 1.158 176.779 175.510 0.185 0.000 1.016 189 N CA 0.909 54.055 53.050 0.160 0.000 0.863 189 N CB 0.057 38.591 38.487 0.078 0.000 0.983 189 N HN 0.162 nan 8.380 nan 0.000 0.429 190 E N -1.353 118.962 120.200 0.191 0.000 2.501 190 E HA 0.001 4.349 4.350 -0.003 0.000 0.201 190 E C 1.181 177.961 176.600 0.299 0.000 1.016 190 E CA -0.358 56.154 56.400 0.187 0.000 0.920 190 E CB -0.198 29.574 29.700 0.119 0.000 1.023 190 E HN 0.384 nan 8.360 nan 0.000 0.474 191 W N 2.909 124.365 121.300 0.260 0.000 2.318 191 W HA -0.291 4.466 4.660 0.162 0.000 0.313 191 W C 2.409 179.022 176.519 0.157 0.000 1.221 191 W CA 2.778 60.321 57.345 0.330 0.000 1.266 191 W CB -0.379 29.299 29.460 0.363 0.000 1.150 191 W HN 0.115 nan 8.180 nan 0.000 0.496 192 S N 0.114 115.829 115.700 0.025 0.000 2.383 192 S HA -0.102 4.366 4.470 -0.003 0.000 0.227 192 S C 2.000 176.478 174.600 -0.204 0.000 1.026 192 S CA 1.529 59.581 58.200 -0.247 0.000 0.981 192 S CB -1.091 62.078 63.200 -0.050 0.000 0.818 192 S HN 0.316 nan 8.310 nan 0.000 0.472 193 A N 2.000 124.772 122.820 -0.080 0.000 1.897 193 A HA 0.226 4.544 4.320 -0.003 0.000 0.215 193 A C 2.326 179.807 177.584 -0.172 0.000 1.181 193 A CA 1.210 53.189 52.037 -0.097 0.000 0.620 193 A CB -0.858 18.127 19.000 -0.025 0.000 0.821 193 A HN 0.525 nan 8.150 nan 0.000 0.443 194 L N -0.320 120.840 121.223 -0.106 0.000 2.012 194 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 194 L C 2.894 179.614 176.870 -0.249 0.000 1.073 194 L CA 1.581 56.342 54.840 -0.131 0.000 0.748 194 L CB -0.508 41.612 42.059 0.101 0.000 0.891 194 L HN 0.328 nan 8.230 nan 0.000 0.431 195 S N -0.436 115.075 115.700 -0.316 0.000 2.359 195 S HA -0.260 4.208 4.470 -0.003 0.000 0.224 195 S C 1.959 176.388 174.600 -0.284 0.000 1.035 195 S CA 1.715 59.697 58.200 -0.363 0.000 1.018 195 S CB -0.217 62.609 63.200 -0.624 0.000 0.876 195 S HN 0.347 nan 8.310 nan 0.000 0.448 196 K N 0.710 120.941 120.400 -0.282 0.000 2.026 196 K HA -0.121 4.198 4.320 -0.003 0.000 0.208 196 K C 2.177 178.620 176.600 -0.261 0.000 1.048 196 K CA 1.176 57.326 56.287 -0.229 0.000 0.929 196 K CB -0.108 32.278 32.500 -0.191 0.000 0.713 196 K HN 0.162 nan 8.250 nan 0.000 0.439 197 Q N 0.648 120.198 119.800 -0.417 0.000 2.119 197 Q HA -0.088 4.250 4.340 -0.003 0.000 0.201 197 Q C 2.214 177.856 176.000 -0.597 0.000 0.972 197 Q CA 1.236 56.639 55.803 -0.667 0.000 0.847 197 Q CB -0.183 27.746 28.738 -1.349 0.000 0.903 197 Q HN 0.451 nan 8.270 nan 0.000 0.433 198 I N 0.824 121.118 120.570 -0.460 0.000 2.286 198 I HA -0.312 3.856 4.170 -0.003 0.000 0.248 198 I C 2.368 178.527 176.117 0.071 0.000 1.115 198 I CA 1.222 62.471 61.300 -0.085 0.000 1.392 198 I CB -0.196 37.805 38.000 0.002 0.000 1.065 198 I HN 0.248 nan 8.210 nan 0.000 0.418 199 Q N 0.303 120.090 119.800 -0.022 0.000 2.119 199 Q HA -0.125 4.213 4.340 -0.003 0.000 0.201 199 Q C 2.383 178.394 176.000 0.019 0.000 0.972 199 Q CA 1.179 56.987 55.803 0.008 0.000 0.847 199 Q CB -0.055 28.653 28.738 -0.050 0.000 0.903 199 Q HN 0.530 nan 8.270 nan 0.000 0.433 200 L N 0.127 121.337 121.223 -0.020 0.000 2.141 200 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 200 L C 2.429 179.344 176.870 0.075 0.000 1.094 200 L CA 0.759 55.602 54.840 0.004 0.000 0.763 200 L CB -0.506 41.533 42.059 -0.032 0.000 0.908 200 L HN 0.201 nan 8.230 nan 0.000 0.437 201 A N -0.501 122.402 122.820 0.137 0.000 2.019 201 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 201 A C 2.187 179.941 177.584 0.284 0.000 1.164 201 A CA 1.236 53.412 52.037 0.232 0.000 0.644 201 A CB -0.373 18.805 19.000 0.296 0.000 0.805 201 A HN 0.480 nan 8.150 nan 0.000 0.449 202 Q N -0.531 119.443 119.800 0.289 0.000 2.133 202 Q HA -0.176 4.162 4.340 -0.003 0.000 0.208 202 Q C 1.533 177.584 176.000 0.085 0.000 0.991 202 Q CA 1.981 57.873 55.803 0.148 0.000 0.867 202 Q CB -0.414 28.321 28.738 -0.005 0.000 0.911 202 Q HN 0.834 nan 8.270 nan 0.000 0.417 203 T N -3.254 111.343 114.554 0.072 0.000 3.214 203 T HA 0.206 4.555 4.350 -0.003 0.000 0.264 203 T C 0.280 175.013 174.700 0.056 0.000 1.012 203 T CA -0.216 61.910 62.100 0.045 0.000 0.901 203 T CB 0.158 69.039 68.868 0.021 0.000 1.070 203 T HN -0.015 nan 8.240 nan 0.000 0.561 204 N N 1.824 120.575 118.700 0.085 0.000 2.517 204 N HA 0.182 4.920 4.740 -0.003 0.000 0.285 204 N C 0.228 175.787 175.510 0.082 0.000 1.528 204 N CA -0.246 52.850 53.050 0.076 0.000 0.892 204 N CB -0.377 38.160 38.487 0.083 0.000 1.356 204 N HN 0.210 nan 8.380 nan 0.000 0.495 205 N N 0.605 119.356 118.700 0.086 0.000 2.693 205 N HA -0.214 4.525 4.740 -0.003 0.000 0.249 205 N C 0.681 176.247 175.510 0.094 0.000 1.119 205 N CA 1.715 54.814 53.050 0.081 0.000 0.717 205 N CB -1.318 37.198 38.487 0.048 0.000 1.071 205 N HN 0.604 nan 8.380 nan 0.000 0.555 206 G N -3.292 105.596 108.800 0.146 0.000 2.157 206 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.248 206 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.248 206 G C 0.120 175.041 174.900 0.036 0.000 0.979 206 G CA 0.502 45.660 45.100 0.097 0.000 0.650 206 G HN 0.688 nan 8.290 nan 0.000 0.529 207 T N 1.926 116.526 114.554 0.077 0.000 2.795 207 T HA 0.594 4.942 4.350 -0.003 0.000 0.282 207 T C 0.160 174.996 174.700 0.227 0.000 0.980 207 T CA -0.490 61.647 62.100 0.063 0.000 1.012 207 T CB 1.044 69.929 68.868 0.028 0.000 0.936 207 T HN 0.153 nan 8.240 nan 0.000 0.457 208 F N 2.433 122.371 119.950 -0.020 0.000 2.563 208 F HA 0.184 4.709 4.527 -0.003 0.000 0.363 208 F C 1.780 177.576 175.800 -0.006 0.000 1.123 208 F CA -0.995 56.997 58.000 -0.014 0.000 1.307 208 F CB 0.326 39.315 39.000 -0.019 0.000 1.115 208 F HN 0.589 nan 8.300 nan 0.000 0.592 209 K N 0.460 120.954 120.400 0.156 0.000 2.217 209 K HA 0.010 4.328 4.320 -0.003 0.000 0.202 209 K C 0.149 176.797 176.600 0.079 0.000 1.051 209 K CA 1.051 57.388 56.287 0.083 0.000 0.952 209 K CB 0.027 32.546 32.500 0.033 0.000 0.736 209 K HN 0.529 nan 8.250 nan 0.000 0.453 210 T N 2.543 117.154 114.554 0.095 0.000 2.928 210 T HA 0.235 4.583 4.350 -0.003 0.000 0.296 210 T C -2.784 172.013 174.700 0.162 0.000 1.000 210 T CA -1.576 60.575 62.100 0.085 0.000 0.989 210 T CB 2.413 71.300 68.868 0.032 0.000 1.005 210 T HN -0.084 nan 8.240 nan 0.000 0.442 211 P HA 0.266 nan 4.420 nan 0.000 0.269 211 P C -0.874 176.539 177.300 0.189 0.000 1.215 211 P CA -0.332 62.888 63.100 0.199 0.000 0.780 211 P CB 0.631 32.384 31.700 0.088 0.000 0.898 212 V N 2.774 122.837 119.914 0.249 0.000 2.448 212 V HA 0.189 4.307 4.120 -0.003 0.000 0.295 212 V C 0.270 176.430 176.094 0.109 0.000 1.025 212 V CA -0.785 61.615 62.300 0.168 0.000 0.859 212 V CB 2.025 33.972 31.823 0.207 0.000 0.988 212 V HN 0.235 nan 8.190 nan 0.000 0.431 213 V N 6.582 126.534 119.914 0.064 0.000 2.406 213 V HA 0.423 4.541 4.120 -0.003 0.000 0.272 213 V C 0.009 176.114 176.094 0.019 0.000 1.043 213 V CA -0.177 62.142 62.300 0.032 0.000 0.915 213 V CB 1.098 32.932 31.823 0.019 0.000 0.988 213 V HN 0.575 nan 8.190 nan 0.000 0.466 214 I N 4.831 125.401 120.570 -0.001 0.000 3.205 214 I HA 0.559 4.727 4.170 -0.003 0.000 0.310 214 I C 0.208 176.294 176.117 -0.053 0.000 1.089 214 I CA -1.156 60.123 61.300 -0.035 0.000 1.023 214 I CB 1.880 39.848 38.000 -0.053 0.000 1.269 214 I HN 0.475 nan 8.210 nan 0.000 0.512 215 M N 2.132 121.682 119.600 -0.083 0.000 2.456 215 M HA 0.297 4.775 4.480 -0.003 0.000 0.324 215 M C -0.776 175.454 176.300 -0.118 0.000 1.124 215 M CA -0.960 54.292 55.300 -0.080 0.000 0.959 215 M CB 1.781 34.343 32.600 -0.063 0.000 1.692 215 M HN 0.596 nan 8.290 nan 0.000 0.444 216 D N 1.819 122.164 120.400 -0.092 0.000 2.478 216 D HA 0.292 4.930 4.640 -0.003 0.000 0.274 216 D C 0.806 177.058 176.300 -0.080 0.000 1.234 216 D CA -0.457 53.482 54.000 -0.102 0.000 1.069 216 D CB 0.472 41.233 40.800 -0.065 0.000 1.113 216 D HN 0.622 nan 8.370 nan 0.000 0.571 217 A N -1.141 121.650 122.820 -0.049 0.000 2.178 217 A HA 0.154 4.472 4.320 -0.003 0.000 0.218 217 A C 1.751 179.343 177.584 0.013 0.000 1.157 217 A CA 1.453 53.497 52.037 0.011 0.000 0.689 217 A CB -0.956 18.070 19.000 0.044 0.000 0.787 217 A HN 0.665 nan 8.150 nan 0.000 0.465 218 G N -2.721 106.077 108.800 -0.005 0.000 3.324 218 G HA2 0.407 4.365 3.960 -0.003 0.000 0.251 218 G HA3 0.407 4.365 3.960 -0.003 0.000 0.251 218 G C 1.009 175.903 174.900 -0.010 0.000 1.072 218 G CA 0.430 45.528 45.100 -0.003 0.000 0.787 218 G HN 1.479 nan 8.290 nan 0.000 0.537 219 G N -0.429 108.360 108.800 -0.018 0.000 2.176 219 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.253 219 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.253 219 G C 0.320 175.206 174.900 -0.024 0.000 0.979 219 G CA 0.403 45.490 45.100 -0.022 0.000 0.641 219 G HN 0.743 nan 8.290 nan 0.000 0.530 220 Q N 0.372 120.157 119.800 -0.025 0.000 2.332 220 Q HA 0.474 4.813 4.340 -0.003 0.000 0.263 220 Q C 0.760 176.743 176.000 -0.029 0.000 0.979 220 Q CA -0.568 55.221 55.803 -0.024 0.000 0.885 220 Q CB 0.364 29.089 28.738 -0.021 0.000 1.218 220 Q HN 0.432 nan 8.270 nan 0.000 0.405 221 R N 1.868 122.354 120.500 -0.023 0.000 2.484 221 R HA 0.126 4.464 4.340 -0.003 0.000 0.293 221 R C -1.077 175.208 176.300 -0.025 0.000 1.023 221 R CA 0.094 56.180 56.100 -0.022 0.000 1.037 221 R CB 0.500 30.792 30.300 -0.014 0.000 0.951 221 R HN 0.360 nan 8.270 nan 0.000 0.418 222 V N 4.656 124.553 119.914 -0.029 0.000 2.483 222 V HA 0.128 4.246 4.120 -0.003 0.000 0.297 222 V C -0.373 175.708 176.094 -0.023 0.000 1.027 222 V CA -0.847 61.434 62.300 -0.031 0.000 0.855 222 V CB 1.687 33.484 31.823 -0.043 0.000 0.995 222 V HN 0.779 nan 8.190 nan 0.000 0.424 223 E N 5.762 125.949 120.200 -0.023 0.000 2.194 223 E HA 0.459 4.807 4.350 -0.003 0.000 0.284 223 E C -0.928 175.647 176.600 -0.041 0.000 1.035 223 E CA -0.641 55.750 56.400 -0.015 0.000 0.836 223 E CB 1.231 30.924 29.700 -0.012 0.000 1.070 223 E HN 0.385 nan 8.360 nan 0.000 0.401 224 I N 3.450 124.006 120.570 -0.024 0.000 2.315 224 I HA 0.219 4.387 4.170 -0.003 0.000 0.291 224 I C 1.009 176.978 176.117 -0.246 0.000 1.006 224 I CA -0.260 60.974 61.300 -0.110 0.000 1.265 224 I CB 0.865 38.876 38.000 0.018 0.000 1.387 224 I HN 0.921 nan 8.210 nan 0.000 0.475 225 G N 5.676 114.196 108.800 -0.468 0.000 2.945 225 G HA2 0.101 4.059 3.960 -0.003 0.000 0.225 225 G HA3 0.101 4.059 3.960 -0.003 0.000 0.225 225 G C 0.205 174.610 174.900 -0.825 0.000 1.046 225 G CA -0.005 44.805 45.100 -0.483 0.000 0.842 225 G HN 0.655 nan 8.290 nan 0.000 0.543 226 N N -1.675 116.417 118.700 -1.014 0.000 2.934 226 N HA 0.276 5.014 4.740 -0.003 0.000 0.253 226 N C 0.498 175.634 175.510 -0.623 0.000 1.466 226 N CA -0.106 52.501 53.050 -0.739 0.000 0.858 226 N CB 1.226 39.517 38.487 -0.326 0.000 1.459 226 N HN 0.211 nan 8.380 nan 0.000 0.532 227 V N -3.265 116.437 119.914 -0.353 0.000 3.573 227 V HA 0.355 4.473 4.120 -0.003 0.000 0.270 227 V C 1.461 177.416 176.094 -0.233 0.000 1.221 227 V CA 1.377 63.490 62.300 -0.313 0.000 1.163 227 V CB -0.988 30.426 31.823 -0.683 0.000 0.847 227 V HN 0.810 nan 8.190 nan 0.000 0.468 228 G N 0.415 109.099 108.800 -0.192 0.000 2.572 228 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.216 228 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.216 228 G C 0.917 175.759 174.900 -0.096 0.000 1.133 228 G CA 0.712 45.741 45.100 -0.118 0.000 0.791 228 G HN 0.592 nan 8.290 nan 0.000 0.538 229 S N 0.077 115.702 115.700 -0.126 0.000 2.558 229 S HA 0.122 4.591 4.470 -0.003 0.000 0.288 229 S C 1.736 176.317 174.600 -0.032 0.000 1.318 229 S CA -0.394 57.754 58.200 -0.087 0.000 1.056 229 S CB 0.683 63.815 63.200 -0.113 0.000 0.853 229 S HN 0.191 nan 8.310 nan 0.000 0.505 230 K N 3.463 123.854 120.400 -0.014 0.000 2.211 230 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 230 K C 2.005 178.634 176.600 0.049 0.000 1.047 230 K CA 0.978 57.275 56.287 0.016 0.000 0.935 230 K CB -0.863 31.645 32.500 0.014 0.000 0.728 230 K HN 0.558 nan 8.250 nan 0.000 0.452 231 V N 1.044 120.988 119.914 0.050 0.000 2.407 231 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 231 V C 2.407 178.595 176.094 0.157 0.000 1.055 231 V CA 1.373 63.742 62.300 0.114 0.000 1.049 231 V CB -0.398 31.493 31.823 0.113 0.000 0.662 231 V HN -0.017 nan 8.190 nan 0.000 0.455 232 V N 0.464 120.442 119.914 0.107 0.000 2.500 232 V HA -0.130 3.988 4.120 -0.003 0.000 0.243 232 V C 2.662 178.800 176.094 0.074 0.000 1.039 232 V CA 2.091 64.450 62.300 0.097 0.000 1.053 232 V CB -0.673 31.180 31.823 0.050 0.000 0.695 232 V HN 0.769 nan 8.190 nan 0.000 0.463 233 T N -0.513 114.071 114.554 0.050 0.000 3.014 233 T HA -0.055 4.293 4.350 -0.003 0.000 0.263 233 T C 1.059 175.798 174.700 0.066 0.000 1.078 233 T CA 0.971 63.101 62.100 0.050 0.000 1.135 233 T CB -0.120 68.764 68.868 0.028 0.000 0.895 233 T HN 0.654 nan 8.240 nan 0.000 0.480 234 K N -0.485 119.962 120.400 0.079 0.000 3.257 234 K HA 0.443 4.761 4.320 -0.003 0.000 0.196 234 K C 0.149 176.823 176.600 0.123 0.000 1.089 234 K CA -0.583 55.756 56.287 0.087 0.000 0.959 234 K CB 0.381 32.923 32.500 0.071 0.000 0.719 234 K HN 0.081 nan 8.250 nan 0.000 0.446 235 N N 0.780 119.572 118.700 0.155 0.000 2.951 235 N HA 0.166 4.904 4.740 -0.003 0.000 0.319 235 N C -0.414 175.249 175.510 0.255 0.000 0.803 235 N CA -0.274 52.920 53.050 0.239 0.000 1.448 235 N CB 0.369 39.021 38.487 0.274 0.000 1.136 235 N HN 0.309 nan 8.380 nan 0.000 1.433 236 I N 2.538 123.259 120.570 0.251 0.000 2.683 236 I HA -0.033 4.136 4.170 -0.003 0.000 0.286 236 I C 0.586 176.709 176.117 0.009 0.000 1.175 236 I CA 0.508 61.844 61.300 0.060 0.000 1.429 236 I CB 0.608 38.675 38.000 0.112 0.000 1.371 236 I HN 0.339 nan 8.210 nan 0.000 0.569 237 Q N 6.866 126.619 119.800 -0.078 0.000 2.245 237 Q HA 0.386 4.724 4.340 -0.003 0.000 0.236 237 Q C -0.893 175.102 176.000 -0.009 0.000 0.842 237 Q CA 0.282 56.066 55.803 -0.031 0.000 0.945 237 Q CB 1.166 29.875 28.738 -0.048 0.000 1.122 237 Q HN 0.570 nan 8.270 nan 0.000 0.506 238 L N 0.999 122.238 121.223 0.025 0.000 2.482 238 L HA 0.507 4.845 4.340 -0.003 0.000 0.263 238 L C -1.060 175.965 176.870 0.257 0.000 0.957 238 L CA -0.507 54.409 54.840 0.126 0.000 0.836 238 L CB 2.311 44.446 42.059 0.127 0.000 1.324 238 L HN -0.144 nan 8.230 nan 0.000 0.406 239 L N 3.377 124.673 121.223 0.122 0.000 2.313 239 L HA 0.467 4.805 4.340 -0.003 0.000 0.283 239 L C -0.405 176.385 176.870 -0.134 0.000 1.013 239 L CA -0.842 53.962 54.840 -0.060 0.000 0.816 239 L CB 2.012 44.022 42.059 -0.082 0.000 1.236 239 L HN 0.383 nan 8.230 nan 0.000 0.419 240 L N 3.750 124.661 121.223 -0.521 0.000 2.490 240 L HA 0.189 4.527 4.340 -0.003 0.000 0.274 240 L C 0.040 176.751 176.870 -0.265 0.000 1.201 240 L CA 0.828 55.395 54.840 -0.454 0.000 0.869 240 L CB 0.305 41.850 42.059 -0.857 0.000 1.123 240 L HN 0.628 nan 8.230 nan 0.000 0.484 241 N N 0.000 118.606 118.700 -0.157 0.000 1.763 241 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 241 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 241 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667