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 3bus_1_B DATA FIRST_RESID 26 DATA SEQUENCE ENLHFGYWEX XXXXXSVDDA TDRLTDEXIA LLDVRSGDRV LDVGCGIGKP DATA SEQUENCE AVRLATARDV RVTGISISRP QVNQANARAT AAGLANRVTF SYADAXDLPF DATA SEQUENCE EDASFDAVWA LESLHHXPDR GRALREXARV LRPGGTVAIA DFVLLAPVEG DATA SEQUENCE AKKEAVDAFR AGGGVLSLGG IDEYESDVRQ AELVVTSTVD ISAQARPSLV DATA SEQUENCE KTAEAFENAR SQVEPFXGAE GLDRXIATFR GLAEVPEAGY VLIGARKP 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.692 176.600 0.153 0.000 1.382 26 E CA 0.000 56.444 56.400 0.074 0.000 0.976 26 E CB 0.000 29.710 29.700 0.017 0.000 0.812 27 N N 1.617 120.390 118.700 0.121 0.000 3.034 27 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 27 N C -0.997 174.481 175.510 -0.052 0.000 1.166 27 N CA 0.063 53.165 53.050 0.086 0.000 1.081 27 N CB -0.058 38.517 38.487 0.147 0.000 1.378 27 N HN 0.088 nan 8.380 nan 0.000 0.520 28 L N 2.914 124.128 121.223 -0.016 0.000 2.333 28 L HA 0.492 4.832 4.340 -0.000 0.000 0.280 28 L C -1.084 175.701 176.870 -0.142 0.000 1.004 28 L CA -0.614 54.176 54.840 -0.083 0.000 0.820 28 L CB 0.895 42.978 42.059 0.039 0.000 1.247 28 L HN 0.390 nan 8.230 nan 0.000 0.416 29 H N 4.702 123.908 119.070 0.226 0.000 2.539 29 H HA 0.354 4.910 4.556 -0.000 0.000 0.332 29 H C -0.785 174.656 175.328 0.188 0.000 1.031 29 H CA -0.629 55.567 56.048 0.248 0.000 1.206 29 H CB 0.815 30.677 29.762 0.166 0.000 1.446 29 H HN 0.464 nan 8.280 nan 0.000 0.496 30 F N 1.179 121.248 119.950 0.197 0.000 2.444 30 F HA 0.389 4.916 4.527 -0.000 0.000 0.331 30 F C 1.438 177.247 175.800 0.015 0.000 1.167 30 F CA 0.686 58.732 58.000 0.077 0.000 1.262 30 F CB 0.857 39.786 39.000 -0.119 0.000 1.196 30 F HN 0.623 nan 8.300 nan 0.000 0.583 31 G N -0.105 108.801 108.800 0.176 0.000 3.042 31 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 31 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 31 G C -2.299 172.529 174.900 -0.120 0.000 1.371 31 G CA -0.574 44.476 45.100 -0.083 0.000 1.009 31 G HN 0.483 nan 8.290 nan 0.000 0.523 32 Y N 0.411 120.470 120.300 -0.401 0.000 2.491 32 Y HA 0.501 5.051 4.550 0.000 0.000 0.334 32 Y C -1.050 174.638 175.900 -0.354 0.000 0.969 32 Y CA -1.140 56.803 58.100 -0.262 0.000 1.241 32 Y CB 0.700 39.057 38.460 -0.172 0.000 1.105 32 Y HN 0.415 nan 8.280 nan 0.000 0.503 33 W N 5.001 126.148 121.300 -0.256 0.000 2.361 33 W HA 0.387 5.047 4.660 -0.000 0.000 0.309 33 W C 0.342 176.694 176.519 -0.279 0.000 1.122 33 W CA -0.666 56.570 57.345 -0.183 0.000 1.208 33 W CB 0.739 30.122 29.460 -0.127 0.000 1.246 33 W HN 0.466 nan 8.180 nan 0.000 0.490 42 V N 1.412 121.467 119.914 0.235 0.000 2.453 42 V HA -0.170 3.950 4.120 -0.000 0.000 0.252 42 V C 1.939 178.051 176.094 0.029 0.000 1.068 42 V CA 2.705 65.141 62.300 0.227 0.000 1.070 42 V CB -0.848 31.119 31.823 0.240 0.000 0.664 42 V HN 0.938 nan 8.190 nan 0.000 0.461 43 D N -0.235 120.174 120.400 0.014 0.000 2.084 43 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 43 D C 1.831 178.084 176.300 -0.079 0.000 0.990 43 D CA 1.755 55.745 54.000 -0.018 0.000 0.826 43 D CB -0.266 40.532 40.800 -0.005 0.000 0.971 43 D HN 0.520 nan 8.370 nan 0.000 0.453 44 D N 0.952 121.289 120.400 -0.105 0.000 2.133 44 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 44 D C 1.972 178.133 176.300 -0.231 0.000 1.001 44 D CA 1.399 55.314 54.000 -0.142 0.000 0.844 44 D CB -0.413 40.310 40.800 -0.130 0.000 0.944 44 D HN 0.173 nan 8.370 nan 0.000 0.447 45 A N 0.209 122.772 122.820 -0.428 0.000 1.873 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 45 A C 2.400 179.800 177.584 -0.306 0.000 1.186 45 A CA 2.127 53.810 52.037 -0.590 0.000 0.616 45 A CB -0.963 17.187 19.000 -1.416 0.000 0.823 45 A HN 0.223 nan 8.150 nan 0.000 0.442 46 T N 0.615 115.048 114.554 -0.202 0.000 2.720 46 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 46 T C 1.397 176.046 174.700 -0.085 0.000 1.037 46 T CA 1.697 63.747 62.100 -0.084 0.000 1.144 46 T CB -0.500 68.363 68.868 -0.009 0.000 0.864 46 T HN 0.502 nan 8.240 nan 0.000 0.444 47 D N 0.460 120.806 120.400 -0.090 0.000 2.218 47 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 47 D C 2.220 178.474 176.300 -0.077 0.000 0.976 47 D CA 0.644 54.602 54.000 -0.069 0.000 0.853 47 D CB -0.170 40.594 40.800 -0.059 0.000 0.939 47 D HN 0.152 nan 8.370 nan 0.000 0.481 48 R N 0.356 120.794 120.500 -0.104 0.000 2.140 48 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 48 R C 2.236 178.450 176.300 -0.144 0.000 1.059 48 R CA -0.011 56.023 56.100 -0.110 0.000 1.000 48 R CB -0.462 29.786 30.300 -0.087 0.000 0.910 48 R HN 0.249 nan 8.270 nan 0.000 0.455 49 L N 0.717 121.876 121.223 -0.105 0.000 2.046 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 49 L C 1.767 178.564 176.870 -0.123 0.000 1.077 49 L CA 1.772 56.548 54.840 -0.107 0.000 0.747 49 L CB -0.389 41.634 42.059 -0.061 0.000 0.896 49 L HN 0.212 nan 8.230 nan 0.000 0.432 50 T N -1.192 113.302 114.554 -0.100 0.000 2.746 50 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 50 T C 1.401 176.090 174.700 -0.019 0.000 1.039 50 T CA 1.353 63.407 62.100 -0.077 0.000 1.142 50 T CB -0.332 68.517 68.868 -0.031 0.000 0.866 50 T HN 0.349 nan 8.240 nan 0.000 0.444 51 D N 0.825 121.199 120.400 -0.044 0.000 2.190 51 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 51 D C 1.342 177.602 176.300 -0.066 0.000 0.992 51 D CA 0.965 54.940 54.000 -0.043 0.000 0.854 51 D CB -0.219 40.537 40.800 -0.073 0.000 0.936 51 D HN 0.393 nan 8.370 nan 0.000 0.462 55 A N 1.478 124.330 122.820 0.053 0.000 1.908 55 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 55 A C 2.188 179.787 177.584 0.024 0.000 1.181 55 A CA 2.287 54.334 52.037 0.018 0.000 0.627 55 A CB -0.784 18.210 19.000 -0.011 0.000 0.818 55 A HN 0.552 nan 8.150 nan 0.000 0.445 56 L N -0.592 120.657 121.223 0.042 0.000 2.131 56 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 56 L C 0.838 177.740 176.870 0.053 0.000 1.092 56 L CA 1.030 55.895 54.840 0.042 0.000 0.759 56 L CB -0.286 41.801 42.059 0.047 0.000 0.903 56 L HN 0.349 nan 8.230 nan 0.000 0.435 57 L N 1.038 122.306 121.223 0.076 0.000 2.342 57 L HA 0.083 4.423 4.340 -0.000 0.000 0.285 57 L C -0.304 176.565 176.870 -0.002 0.000 1.095 57 L CA -0.254 54.608 54.840 0.038 0.000 0.843 57 L CB 0.209 42.278 42.059 0.016 0.000 1.201 57 L HN 0.028 nan 8.230 nan 0.000 0.445 58 D N 3.693 124.090 120.400 -0.006 0.000 2.398 58 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 58 D C -0.718 175.564 176.300 -0.029 0.000 1.287 58 D CA 0.367 54.359 54.000 -0.014 0.000 0.992 58 D CB 0.501 41.295 40.800 -0.009 0.000 1.071 58 D HN 0.028 nan 8.370 nan 0.000 0.514 59 V N 4.955 124.846 119.914 -0.038 0.000 2.525 59 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 59 V C 0.349 176.414 176.094 -0.048 0.000 1.034 59 V CA -0.817 61.450 62.300 -0.054 0.000 0.863 59 V CB 1.877 33.647 31.823 -0.090 0.000 0.999 59 V HN 0.441 nan 8.190 nan 0.000 0.423 60 R N 2.612 123.086 120.500 -0.044 0.000 2.867 60 R HA 0.656 4.996 4.340 -0.000 0.000 0.227 60 R C 0.250 176.525 176.300 -0.042 0.000 1.372 60 R CA -0.631 55.447 56.100 -0.038 0.000 1.083 60 R CB 0.740 31.021 30.300 -0.030 0.000 1.596 60 R HN 0.494 nan 8.270 nan 0.000 0.522 61 S N -1.092 114.586 115.700 -0.036 0.000 2.549 61 S HA 0.321 4.791 4.470 -0.000 0.000 0.283 61 S C 0.925 175.500 174.600 -0.042 0.000 1.320 61 S CA 1.015 59.192 58.200 -0.037 0.000 1.058 61 S CB -0.184 62.997 63.200 -0.031 0.000 0.882 61 S HN 0.930 nan 8.310 nan 0.000 0.498 62 G N 3.781 112.553 108.800 -0.046 0.000 2.147 62 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 62 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 62 G C -0.382 174.483 174.900 -0.058 0.000 1.005 62 G CA 0.222 45.292 45.100 -0.051 0.000 0.713 62 G HN 0.709 nan 8.290 nan 0.000 0.515 63 D N -0.495 119.868 120.400 -0.061 0.000 2.354 63 D HA 0.637 5.277 4.640 -0.000 0.000 0.247 63 D C 0.909 177.169 176.300 -0.066 0.000 1.138 63 D CA -0.082 53.880 54.000 -0.063 0.000 0.958 63 D CB 0.470 41.232 40.800 -0.065 0.000 1.144 63 D HN 0.322 nan 8.370 nan 0.000 0.458 64 R N 0.289 120.762 120.500 -0.045 0.000 2.388 64 R HA 0.534 4.874 4.340 -0.000 0.000 0.314 64 R C -1.213 175.175 176.300 0.147 0.000 0.959 64 R CA -0.705 55.399 56.100 0.006 0.000 0.851 64 R CB 1.526 31.766 30.300 -0.099 0.000 1.168 64 R HN 0.100 nan 8.270 nan 0.000 0.472 65 V N 4.615 124.546 119.914 0.028 0.000 2.459 65 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 65 V C -0.508 175.337 176.094 -0.416 0.000 1.029 65 V CA -0.955 61.226 62.300 -0.198 0.000 0.874 65 V CB 1.692 33.276 31.823 -0.399 0.000 0.985 65 V HN 0.514 nan 8.190 nan 0.000 0.438 66 L N 3.589 124.314 121.223 -0.831 0.000 2.307 66 L HA 0.721 5.061 4.340 -0.000 0.000 0.282 66 L C -0.537 176.076 176.870 -0.427 0.000 1.051 66 L CA 0.297 54.542 54.840 -0.992 0.000 0.804 66 L CB 1.509 42.633 42.059 -1.558 0.000 1.197 66 L HN 0.704 nan 8.230 nan 0.000 0.431 67 D N 3.798 124.089 120.400 -0.182 0.000 2.438 67 D HA 0.249 4.889 4.640 -0.000 0.000 0.257 67 D C -1.195 175.211 176.300 0.176 0.000 1.148 67 D CA -0.238 53.853 54.000 0.151 0.000 0.902 67 D CB 1.049 41.990 40.800 0.234 0.000 1.062 67 D HN 0.325 nan 8.370 nan 0.000 0.518 68 V N 3.220 123.235 119.914 0.169 0.000 2.405 68 V HA 0.544 4.664 4.120 -0.000 0.000 0.264 68 V C 1.219 177.365 176.094 0.087 0.000 1.048 68 V CA 0.312 62.672 62.300 0.099 0.000 0.966 68 V CB 0.591 32.452 31.823 0.063 0.000 1.015 68 V HN 0.848 nan 8.190 nan 0.000 0.477 69 G N 3.884 112.726 108.800 0.071 0.000 2.734 69 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.277 69 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.277 69 G C 0.429 175.366 174.900 0.063 0.000 1.099 69 G CA -0.121 45.004 45.100 0.041 0.000 1.218 69 G HN 1.352 nan 8.290 nan 0.000 0.554 70 C N 0.653 120.005 119.300 0.087 0.000 2.562 70 C HA 0.592 5.052 4.460 -0.000 0.000 0.266 70 C C 2.460 177.440 174.990 -0.017 0.000 1.382 70 C CA 0.446 59.525 59.018 0.102 0.000 1.742 70 C CB -1.215 26.657 27.740 0.221 0.000 1.812 70 C HN 2.551 nan 8.230 nan 0.000 0.559 71 G N 2.764 111.549 108.800 -0.025 0.000 2.582 71 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.288 71 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.288 71 G C 0.381 175.209 174.900 -0.121 0.000 1.247 71 G CA 0.760 45.837 45.100 -0.038 0.000 0.972 71 G HN 1.329 nan 8.290 nan 0.000 0.557 72 I N -1.097 119.399 120.570 -0.123 0.000 3.812 72 I HA 0.532 4.702 4.170 -0.000 0.000 0.320 72 I C 1.609 177.575 176.117 -0.251 0.000 1.276 72 I CA 0.883 62.078 61.300 -0.175 0.000 1.164 72 I CB -0.133 37.807 38.000 -0.099 0.000 1.009 72 I HN 2.208 nan 8.210 nan 0.000 0.431 73 G N 1.825 110.479 108.800 -0.244 0.000 2.144 73 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 73 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 73 G C 0.734 175.634 174.900 0.001 0.000 0.988 73 G CA 0.313 45.270 45.100 -0.238 0.000 0.659 73 G HN 0.471 nan 8.290 nan 0.000 0.522 74 K N 0.335 120.717 120.400 -0.029 0.000 2.057 74 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 74 K C -0.189 176.443 176.600 0.054 0.000 1.050 74 K CA 1.645 57.931 56.287 -0.000 0.000 0.935 74 K CB -0.344 32.122 32.500 -0.056 0.000 0.715 74 K HN 0.402 nan 8.250 nan 0.000 0.439 75 P HA -0.111 nan 4.420 nan 0.000 0.217 75 P C 0.885 178.366 177.300 0.302 0.000 1.151 75 P CA 1.336 64.521 63.100 0.141 0.000 0.828 75 P CB 0.079 31.810 31.700 0.052 0.000 0.788 76 A N -0.528 122.494 122.820 0.337 0.000 1.972 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 76 A C 2.332 180.047 177.584 0.218 0.000 1.169 76 A CA 1.593 53.834 52.037 0.341 0.000 0.635 76 A CB -1.679 17.603 19.000 0.470 0.000 0.810 76 A HN 0.037 nan 8.150 nan 0.000 0.446 77 V N -0.248 119.788 119.914 0.204 0.000 2.307 77 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 77 V C 2.599 178.749 176.094 0.093 0.000 1.045 77 V CA 2.105 64.484 62.300 0.133 0.000 1.024 77 V CB -0.671 31.220 31.823 0.112 0.000 0.651 77 V HN 0.584 nan 8.190 nan 0.000 0.449 78 R N -0.635 119.926 120.500 0.101 0.000 2.189 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 78 R C 2.225 178.577 176.300 0.087 0.000 1.092 78 R CA 0.979 57.128 56.100 0.080 0.000 0.989 78 R CB -0.153 30.190 30.300 0.073 0.000 0.876 78 R HN 0.473 nan 8.270 nan 0.000 0.457 79 L N -0.252 121.039 121.223 0.114 0.000 2.044 79 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 79 L C 2.288 179.157 176.870 -0.001 0.000 1.075 79 L CA 1.340 56.212 54.840 0.053 0.000 0.747 79 L CB -0.377 41.670 42.059 -0.020 0.000 0.903 79 L HN 0.195 nan 8.230 nan 0.000 0.435 80 A N -0.517 122.306 122.820 0.005 0.000 1.972 80 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 80 A C 2.292 179.872 177.584 -0.007 0.000 1.169 80 A CA 2.254 54.283 52.037 -0.014 0.000 0.635 80 A CB -0.967 18.031 19.000 -0.004 0.000 0.810 80 A HN 0.613 nan 8.150 nan 0.000 0.446 81 T N -3.222 111.337 114.554 0.008 0.000 2.942 81 T HA 0.267 4.616 4.350 -0.000 0.000 0.265 81 T C 1.778 176.478 174.700 0.000 0.000 1.062 81 T CA 1.321 63.425 62.100 0.006 0.000 1.139 81 T CB -0.283 68.593 68.868 0.013 0.000 0.883 81 T HN 0.492 nan 8.240 nan 0.000 0.468 82 A N 1.148 123.970 122.820 0.002 0.000 2.123 82 A HA 0.341 4.660 4.320 -0.000 0.000 0.214 82 A C 1.136 178.712 177.584 -0.012 0.000 1.152 82 A CA -0.013 52.024 52.037 -0.001 0.000 0.728 82 A CB 0.022 19.029 19.000 0.011 0.000 0.814 82 A HN 0.381 nan 8.150 nan 0.000 0.464 83 R N -0.786 119.701 120.500 -0.023 0.000 2.668 83 R HA 0.222 4.562 4.340 -0.000 0.000 0.272 83 R C -1.871 174.405 176.300 -0.040 0.000 1.019 83 R CA -0.677 55.401 56.100 -0.035 0.000 0.894 83 R CB 0.823 31.093 30.300 -0.051 0.000 1.228 83 R HN 0.080 nan 8.270 nan 0.000 0.460 84 D N 2.335 122.712 120.400 -0.039 0.000 2.845 84 D HA 0.157 4.797 4.640 -0.000 0.000 0.235 84 D C 0.039 176.309 176.300 -0.051 0.000 1.158 84 D CA -0.093 53.883 54.000 -0.040 0.000 0.990 84 D CB -0.059 40.721 40.800 -0.033 0.000 1.094 84 D HN 0.336 nan 8.370 nan 0.000 0.486 85 V N -0.829 119.047 119.914 -0.063 0.000 3.234 85 V HA 0.667 4.787 4.120 -0.000 0.000 0.317 85 V C -0.017 176.029 176.094 -0.079 0.000 1.147 85 V CA -1.087 61.166 62.300 -0.077 0.000 1.037 85 V CB 1.819 33.580 31.823 -0.103 0.000 1.148 85 V HN -0.019 nan 8.190 nan 0.000 0.455 86 R N 0.555 121.005 120.500 -0.083 0.000 2.352 86 R HA 0.663 5.003 4.340 -0.000 0.000 0.304 86 R C -1.393 174.858 176.300 -0.082 0.000 1.104 86 R CA -0.413 55.638 56.100 -0.082 0.000 0.991 86 R CB 1.677 31.928 30.300 -0.081 0.000 1.140 86 R HN 0.669 nan 8.270 nan 0.000 0.540 87 V N 2.696 122.536 119.914 -0.123 0.000 2.432 87 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 87 V C 0.577 176.547 176.094 -0.206 0.000 1.043 87 V CA -0.429 61.770 62.300 -0.169 0.000 0.925 87 V CB 1.435 33.144 31.823 -0.190 0.000 0.985 87 V HN 0.786 nan 8.190 nan 0.000 0.466 88 T N 1.699 116.150 114.554 -0.170 0.000 2.887 88 T HA 0.850 5.200 4.350 -0.000 0.000 0.288 88 T C -0.218 174.383 174.700 -0.165 0.000 1.021 88 T CA -0.400 61.589 62.100 -0.185 0.000 1.000 88 T CB 1.951 70.812 68.868 -0.012 0.000 1.034 88 T HN 1.003 nan 8.240 nan 0.000 0.467 89 G N 1.842 110.593 108.800 -0.082 0.000 2.667 89 G HA2 0.692 4.652 3.960 -0.000 0.000 0.298 89 G HA3 0.692 4.652 3.960 -0.000 0.000 0.298 89 G C -1.010 174.072 174.900 0.304 0.000 1.377 89 G CA -1.153 44.061 45.100 0.190 0.000 0.964 89 G HN 1.213 nan 8.290 nan 0.000 0.493 90 I N -1.149 119.556 120.570 0.226 0.000 2.785 90 I HA 0.930 5.100 4.170 -0.000 0.000 0.302 90 I C -0.338 175.826 176.117 0.079 0.000 1.069 90 I CA -1.044 60.342 61.300 0.142 0.000 1.045 90 I CB 2.569 40.617 38.000 0.080 0.000 1.236 90 I HN 0.541 nan 8.210 nan 0.000 0.429 91 S N 2.812 118.520 115.700 0.013 0.000 2.565 91 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 91 S C -0.269 174.289 174.600 -0.069 0.000 1.153 91 S CA -0.453 57.740 58.200 -0.012 0.000 0.835 91 S CB 1.746 64.963 63.200 0.029 0.000 1.122 91 S HN 0.734 nan 8.310 nan 0.000 0.462 92 I N 2.599 123.145 120.570 -0.039 0.000 3.728 92 I HA 0.330 4.500 4.170 -0.000 0.000 0.307 92 I C 0.672 176.920 176.117 0.220 0.000 1.276 92 I CA 0.647 61.964 61.300 0.029 0.000 1.285 92 I CB 0.458 38.448 38.000 -0.017 0.000 1.038 92 I HN 0.512 nan 8.210 nan 0.000 0.445 93 S N -0.107 115.678 115.700 0.140 0.000 2.474 93 S HA 0.359 4.829 4.470 -0.000 0.000 0.321 93 S C 1.247 175.916 174.600 0.115 0.000 1.080 93 S CA -0.674 57.591 58.200 0.108 0.000 1.106 93 S CB 0.750 63.971 63.200 0.036 0.000 0.984 93 S HN 0.228 nan 8.310 nan 0.000 0.464 94 R N 3.655 124.208 120.500 0.089 0.000 2.081 94 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 94 R C -0.957 175.361 176.300 0.031 0.000 1.131 94 R CA 1.472 57.605 56.100 0.054 0.000 0.960 94 R CB -1.435 28.851 30.300 -0.024 0.000 0.856 94 R HN 0.509 nan 8.270 nan 0.000 0.436 95 P HA -0.145 nan 4.420 nan 0.000 0.218 95 P C 1.032 178.328 177.300 -0.008 0.000 1.148 95 P CA 1.283 64.384 63.100 0.001 0.000 0.822 95 P CB 0.015 31.713 31.700 -0.004 0.000 0.784 96 Q N -0.798 118.998 119.800 -0.008 0.000 2.079 96 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 96 Q C 2.094 178.051 176.000 -0.072 0.000 0.974 96 Q CA 1.147 56.926 55.803 -0.040 0.000 0.840 96 Q CB -0.618 28.099 28.738 -0.034 0.000 0.898 96 Q HN 0.084 nan 8.270 nan 0.000 0.430 97 V N 1.719 121.624 119.914 -0.015 0.000 2.287 97 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 97 V C 1.806 177.905 176.094 0.007 0.000 1.053 97 V CA 1.933 64.241 62.300 0.014 0.000 1.027 97 V CB -0.622 31.271 31.823 0.117 0.000 0.646 97 V HN 0.389 nan 8.190 nan 0.000 0.447 98 N N -0.118 118.594 118.700 0.019 0.000 2.069 98 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 98 N C 1.935 177.441 175.510 -0.006 0.000 1.031 98 N CA 1.523 54.586 53.050 0.021 0.000 0.852 98 N CB -0.375 38.122 38.487 0.017 0.000 1.018 98 N HN 0.563 nan 8.380 nan 0.000 0.423 99 Q N -0.229 119.547 119.800 -0.040 0.000 2.124 99 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 99 Q C 1.933 177.873 176.000 -0.099 0.000 0.977 99 Q CA 1.379 57.148 55.803 -0.057 0.000 0.850 99 Q CB -0.095 28.604 28.738 -0.064 0.000 0.901 99 Q HN 0.420 nan 8.270 nan 0.000 0.429 100 A N 1.186 123.881 122.820 -0.209 0.000 1.898 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 100 A C 1.724 179.225 177.584 -0.137 0.000 1.181 100 A CA 1.263 53.028 52.037 -0.452 0.000 0.620 100 A CB -0.323 17.974 19.000 -1.172 0.000 0.819 100 A HN 0.282 nan 8.150 nan 0.000 0.442 101 N N 0.338 119.086 118.700 0.080 0.000 2.331 101 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 101 N C 1.731 177.325 175.510 0.140 0.000 1.019 101 N CA 1.273 54.475 53.050 0.254 0.000 0.881 101 N CB -0.367 38.255 38.487 0.226 0.000 0.972 101 N HN 0.474 nan 8.380 nan 0.000 0.435 102 A N 0.894 123.757 122.820 0.070 0.000 1.970 102 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 102 A C 2.243 179.857 177.584 0.049 0.000 1.170 102 A CA 0.778 52.845 52.037 0.050 0.000 0.645 102 A CB -0.281 18.734 19.000 0.026 0.000 0.816 102 A HN 0.202 nan 8.150 nan 0.000 0.447 103 R N -0.170 120.357 120.500 0.044 0.000 2.075 103 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 103 R C 2.276 178.629 176.300 0.087 0.000 1.126 103 R CA 1.425 57.553 56.100 0.047 0.000 0.963 103 R CB -0.413 29.898 30.300 0.019 0.000 0.858 103 R HN 0.403 nan 8.270 nan 0.000 0.435 104 A N 0.361 123.272 122.820 0.151 0.000 1.841 104 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 104 A C 2.319 179.957 177.584 0.089 0.000 1.199 104 A CA 2.401 54.530 52.037 0.153 0.000 0.621 104 A CB -1.477 17.654 19.000 0.219 0.000 0.835 104 A HN 0.636 nan 8.150 nan 0.000 0.445 105 T N -2.186 112.418 114.554 0.083 0.000 2.929 105 T HA 0.115 4.465 4.350 -0.000 0.000 0.271 105 T C 1.726 176.452 174.700 0.042 0.000 1.085 105 T CA 1.712 63.845 62.100 0.055 0.000 1.125 105 T CB -0.420 68.479 68.868 0.051 0.000 0.874 105 T HN 0.609 nan 8.240 nan 0.000 0.494 106 A N 1.028 123.875 122.820 0.044 0.000 2.014 106 A HA 0.608 4.928 4.320 -0.000 0.000 0.218 106 A C 2.449 180.052 177.584 0.030 0.000 1.163 106 A CA 1.069 53.126 52.037 0.033 0.000 0.652 106 A CB -0.798 18.220 19.000 0.030 0.000 0.808 106 A HN 0.797 nan 8.150 nan 0.000 0.449 107 A N -1.596 121.246 122.820 0.037 0.000 2.379 107 A HA 0.451 4.771 4.320 -0.000 0.000 0.236 107 A C 1.640 179.239 177.584 0.026 0.000 1.272 107 A CA 0.940 52.995 52.037 0.031 0.000 0.886 107 A CB -0.965 18.058 19.000 0.037 0.000 0.962 107 A HN 1.723 nan 8.150 nan 0.000 0.504 108 G N -0.546 108.270 108.800 0.026 0.000 2.166 108 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 108 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 108 G C 0.642 175.552 174.900 0.017 0.000 0.986 108 G CA 0.717 45.828 45.100 0.019 0.000 0.683 108 G HN 0.597 nan 8.290 nan 0.000 0.527 109 L N -0.169 121.069 121.223 0.025 0.000 2.612 109 L HA 0.398 4.738 4.340 -0.000 0.000 0.230 109 L C 2.765 179.642 176.870 0.011 0.000 1.140 109 L CA 0.554 55.404 54.840 0.018 0.000 0.896 109 L CB -0.232 41.844 42.059 0.028 0.000 1.065 109 L HN 0.307 nan 8.230 nan 0.000 0.447 110 A N 0.526 123.358 122.820 0.019 0.000 1.972 110 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 110 A C 1.756 179.338 177.584 -0.004 0.000 1.169 110 A CA 1.443 53.490 52.037 0.018 0.000 0.635 110 A CB -0.395 18.622 19.000 0.029 0.000 0.810 110 A HN 0.423 nan 8.150 nan 0.000 0.446 111 N N -0.223 118.472 118.700 -0.008 0.000 2.627 111 N HA -0.055 4.685 4.740 -0.000 0.000 0.196 111 N C 1.205 176.695 175.510 -0.033 0.000 1.268 111 N CA 1.115 54.154 53.050 -0.017 0.000 0.904 111 N CB -0.070 38.408 38.487 -0.014 0.000 1.016 111 N HN 0.829 nan 8.380 nan 0.000 0.448 112 R N -2.995 117.477 120.500 -0.046 0.000 2.834 112 R HA 0.127 4.467 4.340 -0.000 0.000 0.129 112 R C -0.350 175.886 176.300 -0.106 0.000 0.870 112 R CA -0.060 55.999 56.100 -0.067 0.000 1.989 112 R CB 0.497 30.762 30.300 -0.058 0.000 1.647 112 R HN -0.116 nan 8.270 nan 0.000 0.512 113 V N 3.926 123.768 119.914 -0.120 0.000 2.368 113 V HA 0.390 4.509 4.120 -0.000 0.000 0.266 113 V C 0.177 176.093 176.094 -0.296 0.000 1.045 113 V CA -0.005 62.154 62.300 -0.234 0.000 0.899 113 V CB 0.821 32.552 31.823 -0.154 0.000 1.006 113 V HN 0.472 nan 8.190 nan 0.000 0.470 114 T N 1.828 116.119 114.554 -0.438 0.000 2.906 114 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 114 T C -1.050 173.291 174.700 -0.599 0.000 1.075 114 T CA -0.628 61.274 62.100 -0.329 0.000 1.005 114 T CB 1.967 70.780 68.868 -0.093 0.000 1.136 114 T HN 0.171 nan 8.240 nan 0.000 0.498 115 F N 0.900 120.896 119.950 0.077 0.000 2.565 115 F HA 0.728 5.255 4.527 -0.000 0.000 0.313 115 F C 0.364 176.223 175.800 0.099 0.000 1.091 115 F CA -0.653 57.399 58.000 0.087 0.000 0.915 115 F CB 2.730 41.773 39.000 0.071 0.000 1.208 115 F HN 0.982 nan 8.300 nan 0.000 0.453 116 S N 0.802 116.676 115.700 0.289 0.000 2.588 116 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 116 S C -1.460 173.256 174.600 0.194 0.000 1.130 116 S CA -0.883 57.448 58.200 0.219 0.000 0.855 116 S CB 1.466 64.772 63.200 0.176 0.000 1.116 116 S HN 0.635 nan 8.310 nan 0.000 0.472 117 Y N 1.902 122.247 120.300 0.075 0.000 2.511 117 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 117 Y C -0.085 175.825 175.900 0.018 0.000 1.177 117 Y CA 0.966 59.091 58.100 0.042 0.000 1.422 117 Y CB -0.009 38.464 38.460 0.023 0.000 1.271 117 Y HN 1.193 nan 8.280 nan 0.000 0.550 118 A N 5.269 127.533 122.820 -0.927 0.000 2.581 118 A HA 0.293 4.613 4.320 -0.000 0.000 0.294 118 A C -1.894 175.341 177.584 -0.582 0.000 1.035 118 A CA -0.893 50.710 52.037 -0.724 0.000 0.684 118 A CB 0.876 19.685 19.000 -0.318 0.000 1.282 118 A HN 0.676 nan 8.150 nan 0.000 0.417 119 D N 1.009 121.169 120.400 -0.401 0.000 2.193 119 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 119 D C 0.681 176.905 176.300 -0.126 0.000 1.034 119 D CA 0.663 54.534 54.000 -0.216 0.000 0.902 119 D CB 1.960 42.682 40.800 -0.130 0.000 1.182 119 D HN 0.884 nan 8.370 nan 0.000 0.436 123 L N 2.570 123.762 121.223 -0.051 0.000 2.331 123 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 123 L C -0.861 175.916 176.870 -0.155 0.000 1.106 123 L CA -1.159 53.625 54.840 -0.093 0.000 0.824 123 L CB 0.822 42.911 42.059 0.050 0.000 1.142 123 L HN 0.123 nan 8.230 nan 0.000 0.443 124 P HA 0.029 nan 4.420 nan 0.000 0.255 124 P C 0.057 177.197 177.300 -0.267 0.000 1.248 124 P CA 0.236 63.147 63.100 -0.315 0.000 0.807 124 P CB 0.147 31.627 31.700 -0.367 0.000 1.150 125 F N 1.215 121.203 119.950 0.063 0.000 2.418 125 F HA 0.154 4.681 4.527 -0.000 0.000 0.341 125 F C 1.447 177.275 175.800 0.047 0.000 1.120 125 F CA -0.900 57.142 58.000 0.071 0.000 1.232 125 F CB 0.245 39.342 39.000 0.161 0.000 1.175 125 F HN -0.215 nan 8.300 nan 0.000 0.569 126 E N 0.494 120.820 120.200 0.209 0.000 2.435 126 E HA 0.042 4.392 4.350 -0.000 0.000 0.254 126 E C -0.768 175.901 176.600 0.114 0.000 1.289 126 E CA -0.587 55.881 56.400 0.112 0.000 0.983 126 E CB 0.286 30.023 29.700 0.062 0.000 1.010 126 E HN 0.397 nan 8.360 nan 0.000 0.509 127 D N -0.126 120.316 120.400 0.071 0.000 2.361 127 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 127 D C -0.131 176.196 176.300 0.044 0.000 1.200 127 D CA 0.422 54.460 54.000 0.063 0.000 0.915 127 D CB 0.293 41.118 40.800 0.042 0.000 1.170 127 D HN 0.610 nan 8.370 nan 0.000 0.444 128 A N 0.874 123.721 122.820 0.045 0.000 2.151 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.271 128 A C 0.889 178.465 177.584 -0.014 0.000 1.348 128 A CA 1.340 53.391 52.037 0.024 0.000 0.763 128 A CB -1.591 17.415 19.000 0.010 0.000 1.117 128 A HN 0.548 nan 8.150 nan 0.000 0.342 129 S N -1.479 114.207 115.700 -0.024 0.000 2.819 129 S HA 0.650 5.120 4.470 -0.000 0.000 0.249 129 S C -0.118 174.223 174.600 -0.431 0.000 1.030 129 S CA -0.284 57.802 58.200 -0.191 0.000 1.052 129 S CB 0.083 63.162 63.200 -0.201 0.000 1.017 129 S HN 0.594 nan 8.310 nan 0.000 0.576 130 F N 1.183 121.068 119.950 -0.108 0.000 2.588 130 F HA 0.497 5.024 4.527 0.000 0.000 0.314 130 F C 0.661 176.400 175.800 -0.102 0.000 1.069 130 F CA -0.976 56.941 58.000 -0.138 0.000 0.931 130 F CB 1.697 40.594 39.000 -0.172 0.000 1.260 130 F HN -0.116 nan 8.300 nan 0.000 0.465 131 D N 1.087 121.556 120.400 0.115 0.000 2.137 131 D HA 0.153 4.793 4.640 -0.000 0.000 0.202 131 D C 0.189 176.501 176.300 0.020 0.000 0.970 131 D CA 1.015 55.034 54.000 0.032 0.000 0.837 131 D CB 0.368 41.163 40.800 -0.009 0.000 0.981 131 D HN 0.384 nan 8.370 nan 0.000 0.475 132 A N 0.254 123.076 122.820 0.003 0.000 2.549 132 A HA 0.553 4.872 4.320 -0.000 0.000 0.297 132 A C -1.108 176.390 177.584 -0.145 0.000 1.061 132 A CA -0.556 51.443 52.037 -0.065 0.000 0.690 132 A CB 2.020 20.957 19.000 -0.106 0.000 1.287 132 A HN -0.091 nan 8.150 nan 0.000 0.402 133 V N 1.902 121.757 119.914 -0.098 0.000 2.604 133 V HA 0.750 4.870 4.120 -0.000 0.000 0.305 133 V C -0.916 175.211 176.094 0.055 0.000 1.043 133 V CA -0.366 61.872 62.300 -0.103 0.000 0.888 133 V CB 1.528 33.318 31.823 -0.054 0.000 0.995 133 V HN 1.106 nan 8.190 nan 0.000 0.429 134 W N 3.386 124.630 121.300 -0.094 0.000 2.936 134 W HA 0.907 5.567 4.660 0.000 0.000 0.338 134 W C -0.790 175.701 176.519 -0.047 0.000 1.121 134 W CA -2.830 54.480 57.345 -0.059 0.000 1.209 134 W CB 1.537 30.970 29.460 -0.045 0.000 1.420 134 W HN 0.745 nan 8.180 nan 0.000 0.516 135 A N 4.654 127.559 122.820 0.143 0.000 2.586 135 A HA 0.567 4.887 4.320 -0.000 0.000 0.320 135 A C -1.799 175.697 177.584 -0.146 0.000 1.281 135 A CA -0.661 51.380 52.037 0.007 0.000 0.775 135 A CB 0.154 19.169 19.000 0.025 0.000 1.122 135 A HN 0.810 nan 8.150 nan 0.000 0.470 136 L N 1.994 123.040 121.223 -0.295 0.000 2.302 136 L HA 0.341 4.681 4.340 -0.000 0.000 0.285 136 L C 0.688 177.458 176.870 -0.167 0.000 1.090 136 L CA 0.071 54.705 54.840 -0.342 0.000 0.866 136 L CB 0.089 41.782 42.059 -0.610 0.000 1.244 136 L HN 0.976 nan 8.230 nan 0.000 0.435 137 E N 1.706 121.818 120.200 -0.147 0.000 2.694 137 E HA -0.247 4.103 4.350 -0.000 0.000 0.272 137 E C 0.578 177.108 176.600 -0.117 0.000 1.040 137 E CA 0.658 56.979 56.400 -0.132 0.000 0.809 137 E CB -0.766 28.938 29.700 0.006 0.000 1.389 137 E HN 0.844 nan 8.360 nan 0.000 0.413 138 S N -1.790 113.815 115.700 -0.158 0.000 2.670 138 S HA 0.101 4.571 4.470 -0.000 0.000 0.241 138 S C 1.414 175.886 174.600 -0.214 0.000 1.077 138 S CA -0.040 58.076 58.200 -0.140 0.000 0.899 138 S CB 0.203 63.387 63.200 -0.027 0.000 0.835 138 S HN 0.132 nan 8.310 nan 0.000 0.481 139 L N 4.024 125.163 121.223 -0.139 0.000 2.127 139 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 139 L C 2.584 179.396 176.870 -0.096 0.000 1.089 139 L CA 1.895 56.698 54.840 -0.063 0.000 0.757 139 L CB -1.423 40.667 42.059 0.052 0.000 0.899 139 L HN 0.682 nan 8.230 nan 0.000 0.434 140 H N -2.888 116.151 119.070 -0.053 0.000 2.560 140 H HA -0.054 4.502 4.556 0.000 0.000 0.283 140 H C 0.465 175.731 175.328 -0.104 0.000 1.028 140 H CA 0.193 56.197 56.048 -0.073 0.000 1.221 140 H CB -0.461 29.290 29.762 -0.019 0.000 1.363 140 H HN 0.372 nan 8.280 nan 0.000 0.594 144 D N 1.076 121.474 120.400 -0.002 0.000 2.365 144 D HA 0.101 4.741 4.640 -0.000 0.000 0.235 144 D C 0.598 176.884 176.300 -0.023 0.000 1.368 144 D CA -0.284 53.707 54.000 -0.015 0.000 1.001 144 D CB 1.780 42.574 40.800 -0.010 0.000 1.364 144 D HN 0.146 nan 8.370 nan 0.000 0.577 145 R N 2.349 122.821 120.500 -0.046 0.000 2.285 145 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 145 R C 1.345 177.618 176.300 -0.045 0.000 1.068 145 R CA 1.326 57.391 56.100 -0.058 0.000 1.004 145 R CB -0.152 30.080 30.300 -0.113 0.000 0.873 145 R HN 0.322 nan 8.270 nan 0.000 0.467 146 G N 1.539 110.315 108.800 -0.039 0.000 2.418 146 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 146 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 146 G C 1.415 176.311 174.900 -0.006 0.000 1.158 146 G CA 0.327 45.414 45.100 -0.022 0.000 0.771 146 G HN 0.281 nan 8.290 nan 0.000 0.545 147 R N 0.598 121.095 120.500 -0.006 0.000 2.115 147 R HA 0.082 4.422 4.340 -0.000 0.000 0.230 147 R C 2.942 179.246 176.300 0.006 0.000 1.111 147 R CA 1.013 57.114 56.100 0.001 0.000 0.976 147 R CB -0.421 29.879 30.300 -0.000 0.000 0.870 147 R HN 0.354 nan 8.270 nan 0.000 0.445 148 A N 1.706 124.528 122.820 0.004 0.000 1.873 148 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 148 A C 2.276 179.873 177.584 0.021 0.000 1.186 148 A CA 1.003 53.046 52.037 0.010 0.000 0.616 148 A CB -0.513 18.491 19.000 0.007 0.000 0.823 148 A HN 0.132 nan 8.150 nan 0.000 0.442 149 L N -1.268 119.968 121.223 0.022 0.000 2.012 149 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 149 L C 2.777 179.665 176.870 0.030 0.000 1.073 149 L CA 1.856 56.715 54.840 0.033 0.000 0.748 149 L CB -0.485 41.596 42.059 0.037 0.000 0.891 149 L HN 0.355 nan 8.230 nan 0.000 0.431 150 R N 0.089 120.603 120.500 0.023 0.000 2.103 150 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 150 R C 1.209 177.527 176.300 0.029 0.000 1.142 150 R CA 1.160 57.273 56.100 0.023 0.000 0.960 150 R CB -0.046 30.264 30.300 0.017 0.000 0.858 150 R HN 0.248 nan 8.270 nan 0.000 0.439 154 R N 0.181 120.714 120.500 0.056 0.000 2.115 154 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 154 R C 1.184 177.534 176.300 0.083 0.000 1.100 154 R CA 1.788 57.925 56.100 0.061 0.000 0.980 154 R CB 0.038 30.373 30.300 0.058 0.000 0.875 154 R HN 0.271 nan 8.270 nan 0.000 0.445 155 V N 0.873 120.855 119.914 0.113 0.000 3.506 155 V HA 0.028 4.148 4.120 -0.000 0.000 0.263 155 V C 0.445 176.632 176.094 0.156 0.000 1.203 155 V CA 0.123 62.526 62.300 0.171 0.000 1.133 155 V CB 0.181 32.165 31.823 0.269 0.000 0.802 155 V HN 0.126 nan 8.190 nan 0.000 0.459 156 L N 1.865 123.150 121.223 0.103 0.000 2.371 156 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 156 L C 0.789 177.692 176.870 0.055 0.000 1.124 156 L CA 0.043 54.932 54.840 0.081 0.000 0.816 156 L CB 0.858 42.948 42.059 0.053 0.000 1.129 156 L HN 0.384 nan 8.230 nan 0.000 0.448 157 R N 5.248 125.773 120.500 0.042 0.000 2.528 157 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 157 R C -2.456 173.853 176.300 0.014 0.000 1.056 157 R CA -1.649 54.462 56.100 0.018 0.000 1.117 157 R CB -0.267 30.033 30.300 0.001 0.000 1.085 157 R HN 0.416 nan 8.270 nan 0.000 0.530 158 P HA -0.000 nan 4.420 nan 0.000 0.264 158 P C 0.337 177.638 177.300 0.003 0.000 1.193 158 P CA 1.117 64.220 63.100 0.006 0.000 0.763 158 P CB 0.797 32.499 31.700 0.003 0.000 0.810 159 G N 1.948 110.751 108.800 0.004 0.000 2.176 159 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 159 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 159 G C 0.574 175.475 174.900 0.001 0.000 0.979 159 G CA -0.079 45.022 45.100 0.001 0.000 0.641 159 G HN 0.890 nan 8.290 nan 0.000 0.530 160 G N -0.160 108.643 108.800 0.005 0.000 2.667 160 G HA2 0.609 4.569 3.960 -0.000 0.000 0.250 160 G HA3 0.609 4.569 3.960 -0.000 0.000 0.250 160 G C 0.480 175.383 174.900 0.006 0.000 1.212 160 G CA 1.147 46.251 45.100 0.006 0.000 0.874 160 G HN 1.435 nan 8.290 nan 0.000 0.561 161 T N -3.090 111.465 114.554 0.002 0.000 2.942 161 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 161 T C -0.692 174.016 174.700 0.012 0.000 1.044 161 T CA -0.814 61.289 62.100 0.006 0.000 1.023 161 T CB 1.997 70.866 68.868 0.002 0.000 1.123 161 T HN 0.615 nan 8.240 nan 0.000 0.512 162 V N 0.241 120.171 119.914 0.026 0.000 2.760 162 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 162 V C -0.332 175.801 176.094 0.065 0.000 1.077 162 V CA -1.037 61.291 62.300 0.046 0.000 0.910 162 V CB 1.536 33.383 31.823 0.040 0.000 1.008 162 V HN 1.422 nan 8.190 nan 0.000 0.424 163 A N 4.865 127.755 122.820 0.117 0.000 2.386 163 A HA 0.991 5.311 4.320 -0.000 0.000 0.311 163 A C -1.178 176.455 177.584 0.081 0.000 1.068 163 A CA -0.533 51.572 52.037 0.112 0.000 0.743 163 A CB 1.342 20.460 19.000 0.197 0.000 1.258 163 A HN 0.768 nan 8.150 nan 0.000 0.429 164 I N 1.163 121.725 120.570 -0.014 0.000 2.569 164 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 164 I C 0.091 176.109 176.117 -0.164 0.000 1.088 164 I CA -0.424 60.824 61.300 -0.086 0.000 1.047 164 I CB 2.294 40.233 38.000 -0.102 0.000 1.237 164 I HN 0.752 nan 8.210 nan 0.000 0.421 165 A N 4.137 126.844 122.820 -0.188 0.000 2.355 165 A HA 0.889 5.209 4.320 -0.000 0.000 0.317 165 A C -1.252 176.093 177.584 -0.399 0.000 1.094 165 A CA -0.283 51.628 52.037 -0.210 0.000 0.764 165 A CB 1.400 20.383 19.000 -0.029 0.000 1.230 165 A HN 0.658 nan 8.150 nan 0.000 0.448 166 D N -0.003 119.904 120.400 -0.822 0.000 2.683 166 D HA 0.399 5.039 4.640 -0.000 0.000 0.246 166 D C -1.084 174.547 176.300 -1.115 0.000 1.238 166 D CA -0.317 53.169 54.000 -0.858 0.000 0.759 166 D CB 0.837 41.464 40.800 -0.288 0.000 1.349 166 D HN 0.326 nan 8.370 nan 0.000 0.426 167 F N 0.177 119.829 119.950 -0.496 0.000 2.518 167 F HA 0.468 4.995 4.527 -0.000 0.000 0.359 167 F C 0.860 176.559 175.800 -0.167 0.000 1.118 167 F CA -0.243 57.546 58.000 -0.351 0.000 1.287 167 F CB 0.569 39.479 39.000 -0.150 0.000 1.132 167 F HN -0.154 nan 8.300 nan 0.000 0.587 168 V N 4.086 124.041 119.914 0.068 0.000 2.925 168 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 168 V C -0.721 175.410 176.094 0.062 0.000 1.104 168 V CA -1.010 61.339 62.300 0.082 0.000 0.954 168 V CB 2.587 34.429 31.823 0.033 0.000 1.022 168 V HN 0.587 nan 8.190 nan 0.000 0.427 169 L N 5.021 126.280 121.223 0.059 0.000 2.255 169 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 169 L C 0.701 177.588 176.870 0.029 0.000 1.046 169 L CA -0.132 54.727 54.840 0.032 0.000 0.816 169 L CB 1.297 43.373 42.059 0.028 0.000 1.197 169 L HN 0.713 nan 8.230 nan 0.000 0.427 170 L N 3.911 125.146 121.223 0.019 0.000 1.938 170 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 170 L C 1.125 178.004 176.870 0.015 0.000 1.085 170 L CA 0.801 55.651 54.840 0.018 0.000 0.760 170 L CB -0.274 41.793 42.059 0.013 0.000 0.888 170 L HN 0.655 nan 8.230 nan 0.000 0.433 171 A N 0.074 122.900 122.820 0.009 0.000 2.304 171 A HA 0.482 4.802 4.320 -0.000 0.000 0.301 171 A C -2.229 175.359 177.584 0.006 0.000 1.132 171 A CA -1.514 50.527 52.037 0.007 0.000 0.819 171 A CB -0.170 18.833 19.000 0.004 0.000 1.094 171 A HN 0.106 nan 8.150 nan 0.000 0.492 172 P HA 0.089 nan 4.420 nan 0.000 0.265 172 P C -0.367 176.934 177.300 0.002 0.000 1.187 172 P CA 0.244 63.348 63.100 0.005 0.000 0.766 172 P CB 0.556 32.260 31.700 0.005 0.000 0.820 173 V N 2.161 122.076 119.914 0.002 0.000 2.850 173 V HA 0.463 4.583 4.120 -0.000 0.000 0.315 173 V C 0.084 176.178 176.094 0.000 0.000 1.064 173 V CA -0.297 62.002 62.300 -0.001 0.000 0.979 173 V CB 1.789 33.611 31.823 -0.003 0.000 1.039 173 V HN 0.636 nan 8.190 nan 0.000 0.452 174 E N 1.624 121.823 120.200 -0.001 0.000 2.356 174 E HA 0.653 5.003 4.350 -0.000 0.000 0.275 174 E C 0.176 176.775 176.600 -0.002 0.000 0.904 174 E CA 0.464 56.863 56.400 -0.001 0.000 0.757 174 E CB 1.755 31.454 29.700 -0.001 0.000 1.232 174 E HN 1.034 nan 8.360 nan 0.000 0.442 175 G N 2.784 111.584 108.800 -0.001 0.000 2.565 175 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.295 175 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.295 175 G C 1.190 176.090 174.900 -0.001 0.000 1.165 175 G CA 1.251 46.350 45.100 -0.001 0.000 0.977 175 G HN 1.288 nan 8.290 nan 0.000 0.546 176 A N -0.185 122.634 122.820 -0.003 0.000 1.933 176 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 176 A C 2.274 179.856 177.584 -0.004 0.000 1.175 176 A CA 2.557 54.592 52.037 -0.003 0.000 0.628 176 A CB -0.500 18.497 19.000 -0.006 0.000 0.814 176 A HN 0.709 nan 8.150 nan 0.000 0.444 177 K N -0.367 120.030 120.400 -0.006 0.000 2.057 177 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 177 K C 2.161 178.759 176.600 -0.004 0.000 1.049 177 K CA 1.634 57.916 56.287 -0.009 0.000 0.931 177 K CB -0.137 32.356 32.500 -0.011 0.000 0.714 177 K HN 0.381 nan 8.250 nan 0.000 0.440 178 K N 2.122 122.522 120.400 0.000 0.000 2.009 178 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 178 K C 1.857 178.463 176.600 0.010 0.000 1.049 178 K CA 2.158 58.448 56.287 0.005 0.000 0.929 178 K CB -0.134 32.368 32.500 0.004 0.000 0.714 178 K HN 0.344 nan 8.250 nan 0.000 0.440 179 E N -0.701 119.504 120.200 0.008 0.000 2.208 179 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 179 E C 1.661 178.273 176.600 0.020 0.000 0.988 179 E CA 0.977 57.384 56.400 0.012 0.000 0.828 179 E CB -0.219 29.486 29.700 0.007 0.000 0.763 179 E HN 0.337 nan 8.360 nan 0.000 0.478 180 A N 1.084 123.914 122.820 0.017 0.000 2.169 180 A HA 0.120 4.440 4.320 -0.000 0.000 0.212 180 A C 2.171 179.781 177.584 0.044 0.000 1.153 180 A CA 0.279 52.330 52.037 0.025 0.000 0.756 180 A CB 0.060 19.064 19.000 0.006 0.000 0.813 180 A HN 0.179 nan 8.150 nan 0.000 0.471 181 V N -0.068 119.869 119.914 0.039 0.000 2.492 181 V HA -0.072 4.048 4.120 -0.000 0.000 0.241 181 V C 1.658 177.811 176.094 0.098 0.000 1.041 181 V CA 1.617 63.953 62.300 0.060 0.000 1.057 181 V CB -0.302 31.534 31.823 0.022 0.000 0.711 181 V HN 0.466 nan 8.190 nan 0.000 0.468 182 D N 0.808 121.242 120.400 0.057 0.000 2.312 182 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 182 D C 2.061 178.387 176.300 0.043 0.000 0.964 182 D CA 1.239 55.265 54.000 0.043 0.000 0.877 182 D CB -0.041 40.774 40.800 0.025 0.000 0.924 182 D HN 0.435 nan 8.370 nan 0.000 0.515 183 A N 0.784 123.641 122.820 0.061 0.000 1.855 183 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 183 A C 2.018 179.656 177.584 0.090 0.000 1.191 183 A CA 0.840 52.914 52.037 0.061 0.000 0.613 183 A CB -0.967 18.072 19.000 0.065 0.000 0.829 183 A HN 0.228 nan 8.150 nan 0.000 0.442 184 F N 0.756 120.690 119.950 -0.026 0.000 2.234 184 F HA -0.100 4.428 4.527 0.000 0.000 0.299 184 F C 2.367 178.134 175.800 -0.056 0.000 1.087 184 F CA 1.507 59.484 58.000 -0.037 0.000 1.340 184 F CB -0.145 38.806 39.000 -0.080 0.000 1.031 184 F HN 0.112 nan 8.300 nan 0.000 0.500 185 R N 0.001 120.477 120.500 -0.040 0.000 2.075 185 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 185 R C 2.445 178.684 176.300 -0.102 0.000 1.126 185 R CA 1.210 57.247 56.100 -0.105 0.000 0.963 185 R CB -0.879 29.416 30.300 -0.009 0.000 0.858 185 R HN 0.352 nan 8.270 nan 0.000 0.435 186 A N 0.767 123.553 122.820 -0.057 0.000 1.930 186 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 186 A C 2.340 179.886 177.584 -0.063 0.000 1.175 186 A CA 1.608 53.622 52.037 -0.040 0.000 0.627 186 A CB -0.836 18.153 19.000 -0.019 0.000 0.815 186 A HN 0.456 nan 8.150 nan 0.000 0.443 187 G N -0.868 107.869 108.800 -0.106 0.000 2.403 187 G HA2 0.172 4.132 3.960 -0.000 0.000 0.216 187 G HA3 0.172 4.132 3.960 -0.000 0.000 0.216 187 G C 1.222 176.043 174.900 -0.131 0.000 1.154 187 G CA 1.067 46.098 45.100 -0.115 0.000 0.784 187 G HN 0.779 nan 8.290 nan 0.000 0.538 188 G N -0.647 108.004 108.800 -0.249 0.000 3.393 188 G HA2 0.414 4.374 3.960 -0.000 0.000 0.255 188 G HA3 0.414 4.374 3.960 -0.000 0.000 0.255 188 G C 0.977 175.881 174.900 0.007 0.000 1.097 188 G CA 0.466 45.457 45.100 -0.182 0.000 0.780 188 G HN 1.202 nan 8.290 nan 0.000 0.540 189 G N -0.008 108.804 108.800 0.020 0.000 2.371 189 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.299 189 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.299 189 G C 0.115 175.093 174.900 0.129 0.000 1.014 189 G CA 0.197 45.374 45.100 0.128 0.000 1.097 189 G HN 0.770 nan 8.290 nan 0.000 0.512 190 V N 1.545 121.465 119.914 0.009 0.000 2.299 190 V HA 0.267 4.387 4.120 -0.000 0.000 0.255 190 V C 1.721 177.851 176.094 0.060 0.000 1.100 190 V CA -0.043 62.275 62.300 0.031 0.000 0.938 190 V CB 0.611 32.368 31.823 -0.110 0.000 1.139 190 V HN 0.453 nan 8.190 nan 0.000 0.490 191 L N 1.853 123.133 121.223 0.095 0.000 2.168 191 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 191 L C 1.125 178.023 176.870 0.046 0.000 1.078 191 L CA 0.750 55.629 54.840 0.065 0.000 0.780 191 L CB -0.033 42.068 42.059 0.071 0.000 0.939 191 L HN 0.487 nan 8.230 nan 0.000 0.451 192 S N 1.451 117.183 115.700 0.053 0.000 2.420 192 S HA 0.529 4.999 4.470 -0.000 0.000 0.313 192 S C -0.622 173.996 174.600 0.031 0.000 1.079 192 S CA -0.251 57.956 58.200 0.011 0.000 1.104 192 S CB 1.226 64.406 63.200 -0.033 0.000 0.969 192 S HN 0.085 nan 8.310 nan 0.000 0.471 193 L N 3.861 125.092 121.223 0.015 0.000 2.446 193 L HA 0.797 5.136 4.340 -0.000 0.000 0.268 193 L C 0.018 176.892 176.870 0.006 0.000 0.975 193 L CA 0.192 55.054 54.840 0.036 0.000 0.848 193 L CB 1.086 43.184 42.059 0.064 0.000 1.225 193 L HN 0.706 nan 8.230 nan 0.000 0.410 194 G N 2.123 110.919 108.800 -0.006 0.000 3.243 194 G HA2 0.712 4.672 3.960 -0.000 0.000 0.248 194 G HA3 0.712 4.672 3.960 -0.000 0.000 0.248 194 G C -0.589 174.340 174.900 0.048 0.000 1.267 194 G CA -0.329 44.770 45.100 -0.001 0.000 0.906 194 G HN 0.810 nan 8.290 nan 0.000 0.592 195 G N -1.454 107.377 108.800 0.050 0.000 2.531 195 G HA2 0.463 4.423 3.960 -0.000 0.000 0.313 195 G HA3 0.463 4.423 3.960 -0.000 0.000 0.313 195 G C 0.806 175.782 174.900 0.126 0.000 1.238 195 G CA -0.667 44.476 45.100 0.072 0.000 0.994 195 G HN 0.444 nan 8.290 nan 0.000 0.493 196 I N 0.248 120.877 120.570 0.098 0.000 2.252 196 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 196 I C 2.570 178.753 176.117 0.109 0.000 1.102 196 I CA 1.549 62.909 61.300 0.099 0.000 1.385 196 I CB -0.148 37.868 38.000 0.028 0.000 1.064 196 I HN 0.633 nan 8.210 nan 0.000 0.414 197 D N 1.002 121.444 120.400 0.071 0.000 2.117 197 D HA -0.296 4.344 4.640 -0.000 0.000 0.197 197 D C 1.853 178.194 176.300 0.068 0.000 0.987 197 D CA 1.379 55.413 54.000 0.058 0.000 0.829 197 D CB -0.762 40.059 40.800 0.036 0.000 0.961 197 D HN 0.413 nan 8.370 nan 0.000 0.460 198 E N -0.913 119.324 120.200 0.061 0.000 2.204 198 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 198 E C 1.921 178.547 176.600 0.044 0.000 0.990 198 E CA 0.432 56.852 56.400 0.033 0.000 0.821 198 E CB -0.187 29.514 29.700 0.002 0.000 0.750 198 E HN 0.476 nan 8.360 nan 0.000 0.477 199 Y N 1.133 121.428 120.300 -0.010 0.000 2.163 199 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 199 Y C 2.212 178.104 175.900 -0.012 0.000 1.136 199 Y CA 1.451 59.542 58.100 -0.015 0.000 1.147 199 Y CB 0.264 38.708 38.460 -0.028 0.000 0.987 199 Y HN 0.075 nan 8.280 nan 0.000 0.509 200 E N -0.624 119.697 120.200 0.202 0.000 2.118 200 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 200 E C 2.233 178.881 176.600 0.080 0.000 0.992 200 E CA 1.416 57.880 56.400 0.106 0.000 0.804 200 E CB -0.190 29.546 29.700 0.060 0.000 0.741 200 E HN 0.367 nan 8.360 nan 0.000 0.458 201 S N 1.288 117.028 115.700 0.066 0.000 2.356 201 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 201 S C 1.486 176.106 174.600 0.035 0.000 1.032 201 S CA 1.429 59.653 58.200 0.039 0.000 1.005 201 S CB -0.285 62.930 63.200 0.025 0.000 0.867 201 S HN 0.242 nan 8.310 nan 0.000 0.449 202 D N 1.165 121.585 120.400 0.034 0.000 2.123 202 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 202 D C 2.009 178.336 176.300 0.045 0.000 0.992 202 D CA 0.778 54.789 54.000 0.019 0.000 0.833 202 D CB -0.621 40.162 40.800 -0.028 0.000 0.954 202 D HN 0.231 nan 8.370 nan 0.000 0.455 203 V N 0.775 120.737 119.914 0.080 0.000 2.343 203 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 203 V C 2.413 178.535 176.094 0.046 0.000 1.051 203 V CA 1.573 63.917 62.300 0.073 0.000 1.036 203 V CB -0.387 31.487 31.823 0.084 0.000 0.654 203 V HN 0.133 nan 8.190 nan 0.000 0.451 204 R N -0.108 120.416 120.500 0.040 0.000 2.073 204 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 204 R C 1.772 178.086 176.300 0.023 0.000 1.120 204 R CA 0.910 57.027 56.100 0.029 0.000 0.967 204 R CB -0.229 30.086 30.300 0.026 0.000 0.862 204 R HN 0.549 nan 8.270 nan 0.000 0.436 205 Q N -0.154 119.660 119.800 0.022 0.000 2.292 205 Q HA 0.126 4.466 4.340 -0.000 0.000 0.235 205 Q C -0.041 175.969 176.000 0.017 0.000 0.910 205 Q CA 0.039 55.852 55.803 0.016 0.000 0.952 205 Q CB 0.762 29.507 28.738 0.012 0.000 1.089 205 Q HN 0.267 nan 8.270 nan 0.000 0.431 206 A N 0.167 123.000 122.820 0.020 0.000 2.524 206 A HA 0.225 4.545 4.320 -0.000 0.000 0.267 206 A C 0.020 177.617 177.584 0.022 0.000 0.881 206 A CA -0.415 51.635 52.037 0.021 0.000 1.077 206 A CB 0.315 19.331 19.000 0.025 0.000 1.220 206 A HN 0.409 nan 8.150 nan 0.000 0.488 207 E N -0.722 119.490 120.200 0.019 0.000 2.440 207 E HA -0.191 4.159 4.350 -0.000 0.000 0.246 207 E C -0.484 176.128 176.600 0.019 0.000 1.165 207 E CA 0.935 57.346 56.400 0.018 0.000 0.726 207 E CB -1.512 28.198 29.700 0.016 0.000 1.271 207 E HN 0.720 nan 8.360 nan 0.000 0.397 208 L N -0.774 120.462 121.223 0.022 0.000 2.319 208 L HA 0.669 5.009 4.340 -0.000 0.000 0.267 208 L C -0.027 176.855 176.870 0.020 0.000 1.011 208 L CA -1.368 53.485 54.840 0.022 0.000 0.818 208 L CB 1.804 43.879 42.059 0.027 0.000 1.316 208 L HN -0.207 nan 8.230 nan 0.000 0.432 209 V N 2.139 122.063 119.914 0.018 0.000 2.384 209 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 209 V C -0.059 176.044 176.094 0.014 0.000 1.020 209 V CA -0.753 61.556 62.300 0.015 0.000 0.850 209 V CB 1.883 33.713 31.823 0.012 0.000 0.987 209 V HN 0.487 nan 8.190 nan 0.000 0.436 210 V N 5.134 125.057 119.914 0.014 0.000 2.530 210 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 210 V C 1.090 177.188 176.094 0.007 0.000 1.048 210 V CA 1.170 63.477 62.300 0.011 0.000 0.997 210 V CB 1.533 33.363 31.823 0.011 0.000 0.987 210 V HN 1.095 nan 8.190 nan 0.000 0.477 211 T N 1.787 116.344 114.554 0.004 0.000 2.964 211 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 211 T C 0.695 175.395 174.700 0.001 0.000 1.000 211 T CA 0.521 62.623 62.100 0.003 0.000 0.992 211 T CB 0.203 69.074 68.868 0.004 0.000 1.087 211 T HN 0.798 nan 8.240 nan 0.000 0.489 212 S N 0.364 116.062 115.700 -0.003 0.000 2.603 212 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 212 S C -1.583 173.007 174.600 -0.016 0.000 1.168 212 S CA -0.401 57.796 58.200 -0.006 0.000 0.963 212 S CB 1.739 64.937 63.200 -0.004 0.000 1.078 212 S HN 0.318 nan 8.310 nan 0.000 0.477 213 T N 3.625 118.170 114.554 -0.015 0.000 2.949 213 T HA 0.514 4.864 4.350 -0.000 0.000 0.300 213 T C -1.310 173.382 174.700 -0.014 0.000 0.988 213 T CA -0.400 61.684 62.100 -0.027 0.000 0.993 213 T CB 1.206 70.057 68.868 -0.027 0.000 0.984 213 T HN 0.403 nan 8.240 nan 0.000 0.442 214 V N 3.219 123.126 119.914 -0.012 0.000 2.482 214 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 214 V C -0.426 175.683 176.094 0.025 0.000 1.026 214 V CA -1.036 61.273 62.300 0.014 0.000 0.856 214 V CB 1.814 33.655 31.823 0.030 0.000 1.001 214 V HN 0.816 nan 8.190 nan 0.000 0.424 215 D N 4.724 125.141 120.400 0.029 0.000 2.344 215 D HA 0.155 4.795 4.640 -0.000 0.000 0.253 215 D C 0.474 176.817 176.300 0.072 0.000 1.255 215 D CA -0.160 53.863 54.000 0.039 0.000 0.894 215 D CB 1.081 41.897 40.800 0.026 0.000 1.067 215 D HN 0.290 nan 8.370 nan 0.000 0.492 216 I N 3.161 123.799 120.570 0.113 0.000 3.904 216 I HA -0.031 4.139 4.170 -0.000 0.000 0.333 216 I C 1.812 177.991 176.117 0.103 0.000 1.361 216 I CA 0.193 61.579 61.300 0.143 0.000 1.116 216 I CB -0.877 37.259 38.000 0.227 0.000 1.028 216 I HN 0.289 nan 8.210 nan 0.000 0.398 217 S N 2.039 117.796 115.700 0.095 0.000 2.369 217 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 217 S C 2.292 176.917 174.600 0.041 0.000 1.043 217 S CA 1.931 60.179 58.200 0.080 0.000 1.074 217 S CB -0.227 63.007 63.200 0.057 0.000 0.962 217 S HN 0.593 nan 8.310 nan 0.000 0.433 218 A N 0.339 123.168 122.820 0.014 0.000 2.084 218 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 218 A C 1.984 179.540 177.584 -0.045 0.000 1.161 218 A CA 1.628 53.657 52.037 -0.013 0.000 0.653 218 A CB -0.436 18.555 19.000 -0.015 0.000 0.802 218 A HN 0.478 nan 8.150 nan 0.000 0.457 219 Q N -1.965 117.781 119.800 -0.090 0.000 2.352 219 Q HA 0.464 4.804 4.340 -0.000 0.000 0.212 219 Q C 1.660 177.629 176.000 -0.053 0.000 0.888 219 Q CA 0.883 56.541 55.803 -0.242 0.000 0.934 219 Q CB 0.262 28.566 28.738 -0.724 0.000 1.093 219 Q HN 0.609 nan 8.270 nan 0.000 0.523 220 A N -0.356 122.501 122.820 0.061 0.000 2.138 220 A HA 0.124 4.444 4.320 -0.000 0.000 0.203 220 A C 1.797 179.575 177.584 0.323 0.000 1.286 220 A CA 0.281 52.443 52.037 0.208 0.000 0.929 220 A CB -0.040 18.947 19.000 -0.023 0.000 0.975 220 A HN 0.178 nan 8.150 nan 0.000 0.480 221 R N 0.790 121.390 120.500 0.167 0.000 2.094 221 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 221 R C -1.181 175.075 176.300 -0.073 0.000 1.137 221 R CA 2.356 58.512 56.100 0.094 0.000 0.943 221 R CB -1.272 29.040 30.300 0.019 0.000 0.850 221 R HN 0.321 nan 8.270 nan 0.000 0.433 222 P HA -0.007 nan 4.420 nan 0.000 0.229 222 P C 0.607 177.535 177.300 -0.619 0.000 1.150 222 P CA 1.021 63.833 63.100 -0.480 0.000 0.765 222 P CB 0.067 31.346 31.700 -0.701 0.000 0.783 223 S N -0.810 114.679 115.700 -0.351 0.000 2.420 223 S HA -0.135 4.335 4.470 -0.000 0.000 0.237 223 S C 1.610 175.996 174.600 -0.356 0.000 1.023 223 S CA 1.073 59.187 58.200 -0.143 0.000 0.991 223 S CB -0.840 62.279 63.200 -0.135 0.000 0.792 223 S HN 0.191 nan 8.310 nan 0.000 0.488 224 L N 0.279 121.247 121.223 -0.425 0.000 2.049 224 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 224 L C 2.349 179.108 176.870 -0.185 0.000 1.074 224 L CA 0.815 55.402 54.840 -0.422 0.000 0.749 224 L CB -0.681 41.150 42.059 -0.381 0.000 0.907 224 L HN 0.146 nan 8.230 nan 0.000 0.439 225 V N -0.161 119.643 119.914 -0.183 0.000 2.343 225 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 225 V C 2.543 178.571 176.094 -0.110 0.000 1.051 225 V CA 1.692 63.920 62.300 -0.120 0.000 1.036 225 V CB -0.463 31.269 31.823 -0.153 0.000 0.654 225 V HN 0.322 nan 8.190 nan 0.000 0.451 226 K N -0.095 120.177 120.400 -0.214 0.000 2.147 226 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 226 K C 2.141 178.747 176.600 0.011 0.000 1.049 226 K CA 1.858 58.047 56.287 -0.164 0.000 0.936 226 K CB -0.452 31.840 32.500 -0.347 0.000 0.722 226 K HN 0.536 nan 8.250 nan 0.000 0.446 227 T N -0.248 114.344 114.554 0.064 0.000 2.852 227 T HA 0.031 4.381 4.350 -0.000 0.000 0.256 227 T C 1.778 176.710 174.700 0.385 0.000 1.038 227 T CA 0.899 63.143 62.100 0.238 0.000 1.141 227 T CB -0.346 68.679 68.868 0.261 0.000 0.869 227 T HN 0.285 nan 8.240 nan 0.000 0.439 228 A N 2.002 125.029 122.820 0.344 0.000 1.896 228 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 228 A C 2.139 179.831 177.584 0.181 0.000 1.206 228 A CA 2.267 54.460 52.037 0.260 0.000 0.647 228 A CB -0.848 18.253 19.000 0.169 0.000 0.828 228 A HN 0.593 nan 8.150 nan 0.000 0.455 229 E N -0.811 119.451 120.200 0.104 0.000 2.153 229 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 229 E C 2.234 178.874 176.600 0.066 0.000 0.988 229 E CA 0.861 57.297 56.400 0.061 0.000 0.811 229 E CB -0.251 29.456 29.700 0.012 0.000 0.746 229 E HN 0.661 nan 8.360 nan 0.000 0.466 230 A N 0.121 122.986 122.820 0.075 0.000 1.968 230 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 230 A C 1.766 179.307 177.584 -0.071 0.000 1.169 230 A CA 0.816 52.847 52.037 -0.010 0.000 0.638 230 A CB -0.461 18.507 19.000 -0.053 0.000 0.812 230 A HN 0.181 nan 8.150 nan 0.000 0.446 231 F N -0.039 119.940 119.950 0.049 0.000 2.234 231 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 231 F C 2.377 178.189 175.800 0.020 0.000 1.089 231 F CA 1.506 59.527 58.000 0.035 0.000 1.343 231 F CB -0.099 38.912 39.000 0.019 0.000 1.040 231 F HN 0.248 nan 8.300 nan 0.000 0.498 232 E N 0.049 120.359 120.200 0.184 0.000 2.153 232 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 232 E C 1.797 178.435 176.600 0.063 0.000 0.988 232 E CA 1.014 57.474 56.400 0.100 0.000 0.811 232 E CB -0.176 29.566 29.700 0.070 0.000 0.746 232 E HN 0.417 nan 8.360 nan 0.000 0.466 233 N N -0.032 118.695 118.700 0.046 0.000 2.354 233 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 233 N C 1.093 176.615 175.510 0.019 0.000 1.021 233 N CA 0.827 53.890 53.050 0.023 0.000 0.887 233 N CB 0.219 38.711 38.487 0.008 0.000 0.974 233 N HN 0.028 nan 8.380 nan 0.000 0.437 234 A N 0.834 123.667 122.820 0.020 0.000 2.415 234 A HA 0.134 4.454 4.320 -0.000 0.000 0.248 234 A C 1.873 179.500 177.584 0.072 0.000 1.299 234 A CA -0.328 51.724 52.037 0.025 0.000 0.899 234 A CB -0.090 18.893 19.000 -0.028 0.000 0.997 234 A HN 0.102 nan 8.150 nan 0.000 0.506 235 R N 0.082 120.625 120.500 0.072 0.000 2.094 235 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 235 R C 1.889 178.222 176.300 0.055 0.000 1.137 235 R CA 2.118 58.264 56.100 0.077 0.000 0.943 235 R CB -0.184 30.147 30.300 0.052 0.000 0.850 235 R HN 0.497 nan 8.270 nan 0.000 0.433 236 S N 0.493 116.213 115.700 0.034 0.000 2.402 236 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 236 S C 1.671 176.277 174.600 0.010 0.000 1.021 236 S CA 1.100 59.308 58.200 0.012 0.000 0.974 236 S CB -0.007 63.196 63.200 0.005 0.000 0.800 236 S HN 0.361 nan 8.310 nan 0.000 0.484 237 Q N 0.110 119.936 119.800 0.042 0.000 2.389 237 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 237 Q C 1.757 177.840 176.000 0.139 0.000 0.944 237 Q CA 0.478 56.322 55.803 0.068 0.000 0.908 237 Q CB 0.039 28.828 28.738 0.085 0.000 1.002 237 Q HN 0.351 nan 8.270 nan 0.000 0.493 238 V N -0.619 119.388 119.914 0.154 0.000 3.048 238 V HA -0.051 4.069 4.120 -0.000 0.000 0.241 238 V C 1.760 177.945 176.094 0.153 0.000 1.129 238 V CA 0.512 62.977 62.300 0.274 0.000 1.128 238 V CB -0.029 31.986 31.823 0.319 0.000 0.849 238 V HN 0.260 nan 8.190 nan 0.000 0.475 239 E N 0.621 120.853 120.200 0.055 0.000 2.113 239 E HA -0.283 4.067 4.350 -0.000 0.000 0.210 239 E C -0.473 176.091 176.600 -0.060 0.000 1.040 239 E CA 2.460 58.860 56.400 -0.001 0.000 0.847 239 E CB -0.987 28.700 29.700 -0.022 0.000 0.755 239 E HN 0.526 nan 8.360 nan 0.000 0.459 240 P HA -0.086 nan 4.420 nan 0.000 0.223 240 P C 0.040 177.169 177.300 -0.285 0.000 1.151 240 P CA 0.906 63.836 63.100 -0.282 0.000 0.787 240 P CB -0.001 31.438 31.700 -0.434 0.000 0.788 244 A N 0.803 123.611 122.820 -0.020 0.000 1.892 244 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 244 A C 2.106 179.671 177.584 -0.031 0.000 1.188 244 A CA 2.391 54.415 52.037 -0.022 0.000 0.631 244 A CB -0.465 18.523 19.000 -0.020 0.000 0.822 244 A HN 0.688 nan 8.150 nan 0.000 0.447 245 E N -0.720 119.462 120.200 -0.030 0.000 2.037 245 E HA -0.232 4.118 4.350 -0.000 0.000 0.214 245 E C 2.243 178.813 176.600 -0.050 0.000 1.041 245 E CA 1.738 58.117 56.400 -0.035 0.000 0.872 245 E CB -0.961 28.722 29.700 -0.028 0.000 0.785 245 E HN 0.518 nan 8.360 nan 0.000 0.476 246 G N 1.524 110.293 108.800 -0.051 0.000 2.422 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 246 G C 1.708 176.539 174.900 -0.116 0.000 1.146 246 G CA 0.635 45.692 45.100 -0.073 0.000 0.769 246 G HN 0.244 nan 8.290 nan 0.000 0.547 247 L N 0.263 121.425 121.223 -0.101 0.000 2.046 247 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 247 L C 2.263 179.042 176.870 -0.151 0.000 1.077 247 L CA 1.867 56.625 54.840 -0.137 0.000 0.747 247 L CB -0.333 41.687 42.059 -0.064 0.000 0.896 247 L HN 0.133 nan 8.230 nan 0.000 0.432 248 D N -0.139 120.201 120.400 -0.099 0.000 2.117 248 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 248 D C 1.238 177.475 176.300 -0.107 0.000 0.987 248 D CA 0.631 54.579 54.000 -0.086 0.000 0.829 248 D CB -0.072 40.696 40.800 -0.054 0.000 0.961 248 D HN 0.510 nan 8.370 nan 0.000 0.460 252 A N 0.313 123.079 122.820 -0.089 0.000 1.940 252 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 252 A C 2.168 179.753 177.584 0.002 0.000 1.176 252 A CA 2.962 54.978 52.037 -0.035 0.000 0.631 252 A CB -0.846 18.131 19.000 -0.038 0.000 0.814 252 A HN 0.433 nan 8.150 nan 0.000 0.446 253 T N -1.780 112.771 114.554 -0.004 0.000 2.896 253 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 253 T C 1.577 176.419 174.700 0.238 0.000 1.050 253 T CA 1.013 63.170 62.100 0.095 0.000 1.140 253 T CB -0.411 68.519 68.868 0.104 0.000 0.877 253 T HN 0.496 nan 8.240 nan 0.000 0.457 254 F N 1.157 121.099 119.950 -0.014 0.000 2.102 254 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 254 F C 2.816 178.564 175.800 -0.086 0.000 1.105 254 F CA 0.661 58.627 58.000 -0.057 0.000 1.239 254 F CB -0.078 38.891 39.000 -0.051 0.000 0.991 254 F HN 0.012 nan 8.300 nan 0.000 0.474 255 R N 0.246 120.834 120.500 0.146 0.000 2.120 255 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 255 R C 2.458 178.763 176.300 0.008 0.000 1.123 255 R CA 1.123 57.250 56.100 0.044 0.000 0.975 255 R CB -1.021 29.296 30.300 0.027 0.000 0.866 255 R HN 0.325 nan 8.270 nan 0.000 0.446 256 G N 1.296 110.107 108.800 0.019 0.000 2.402 256 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 256 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 256 G C 1.367 176.245 174.900 -0.037 0.000 1.162 256 G CA 0.156 45.254 45.100 -0.005 0.000 0.777 256 G HN 0.131 nan 8.290 nan 0.000 0.539 257 L N 1.311 122.495 121.223 -0.065 0.000 2.056 257 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 257 L C 3.091 179.876 176.870 -0.141 0.000 1.078 257 L CA 1.797 56.540 54.840 -0.161 0.000 0.749 257 L CB -0.542 41.302 42.059 -0.359 0.000 0.901 257 L HN 0.235 nan 8.230 nan 0.000 0.433 258 A N -1.295 121.452 122.820 -0.122 0.000 2.148 258 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 258 A C 1.899 179.436 177.584 -0.079 0.000 1.161 258 A CA 1.951 53.925 52.037 -0.106 0.000 0.662 258 A CB -0.487 18.453 19.000 -0.100 0.000 0.799 258 A HN 0.494 nan 8.150 nan 0.000 0.466 259 E N -1.404 118.756 120.200 -0.067 0.000 2.624 259 E HA 0.270 4.620 4.350 -0.000 0.000 0.210 259 E C -0.492 176.081 176.600 -0.045 0.000 0.997 259 E CA 0.029 56.399 56.400 -0.050 0.000 0.999 259 E CB 0.812 30.488 29.700 -0.040 0.000 1.040 259 E HN 0.222 nan 8.360 nan 0.000 0.469 260 V N 0.277 120.159 119.914 -0.054 0.000 2.349 260 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 260 V C -2.149 173.921 176.094 -0.040 0.000 1.014 260 V CA -2.256 60.017 62.300 -0.045 0.000 0.826 260 V CB 1.785 33.578 31.823 -0.051 0.000 1.009 260 V HN -0.011 nan 8.190 nan 0.000 0.431 261 P HA -0.181 nan 4.420 nan 0.000 0.216 261 P C 1.180 178.472 177.300 -0.015 0.000 1.157 261 P CA 1.698 64.787 63.100 -0.018 0.000 0.880 261 P CB 0.306 31.997 31.700 -0.014 0.000 0.791 262 E N -0.561 119.630 120.200 -0.016 0.000 2.333 262 E HA -0.044 4.306 4.350 -0.000 0.000 0.200 262 E C 0.834 177.426 176.600 -0.015 0.000 1.010 262 E CA 0.739 57.132 56.400 -0.011 0.000 0.841 262 E CB -0.748 28.946 29.700 -0.011 0.000 0.757 262 E HN 0.249 nan 8.360 nan 0.000 0.508 263 A N 0.667 123.468 122.820 -0.031 0.000 2.289 263 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 263 A C 0.467 178.046 177.584 -0.009 0.000 1.208 263 A CA 0.234 52.244 52.037 -0.045 0.000 0.845 263 A CB 0.737 19.669 19.000 -0.114 0.000 1.125 263 A HN 0.176 nan 8.150 nan 0.000 0.517 264 G N -0.075 108.735 108.800 0.017 0.000 2.727 264 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 264 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 264 G C -1.937 173.004 174.900 0.069 0.000 1.418 264 G CA -0.417 44.713 45.100 0.051 0.000 0.818 264 G HN 0.691 nan 8.290 nan 0.000 0.486 265 Y N -0.911 119.349 120.300 -0.066 0.000 2.492 265 Y HA 0.650 5.200 4.550 -0.000 0.000 0.346 265 Y C -0.996 174.850 175.900 -0.090 0.000 0.997 265 Y CA -0.787 57.242 58.100 -0.119 0.000 1.025 265 Y CB 2.502 40.849 38.460 -0.189 0.000 1.263 265 Y HN 0.549 nan 8.280 nan 0.000 0.454 266 V N 6.753 126.520 119.914 -0.245 0.000 2.760 266 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 266 V C -1.580 174.411 176.094 -0.172 0.000 1.077 266 V CA -0.791 61.414 62.300 -0.157 0.000 0.910 266 V CB 2.033 33.711 31.823 -0.241 0.000 1.008 266 V HN 0.690 nan 8.190 nan 0.000 0.424 267 L N 7.440 128.626 121.223 -0.061 0.000 2.305 267 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 267 L C -0.404 176.407 176.870 -0.098 0.000 1.013 267 L CA -0.563 54.237 54.840 -0.066 0.000 0.819 267 L CB 1.533 43.596 42.059 0.006 0.000 1.227 267 L HN 0.615 nan 8.230 nan 0.000 0.417 268 I N -0.015 120.474 120.570 -0.136 0.000 2.466 268 I HA 0.762 4.932 4.170 -0.000 0.000 0.289 268 I C -0.097 175.986 176.117 -0.056 0.000 1.026 268 I CA -0.507 60.729 61.300 -0.108 0.000 1.078 268 I CB 1.933 39.837 38.000 -0.159 0.000 1.249 268 I HN 0.545 nan 8.210 nan 0.000 0.429 269 G N 4.365 113.149 108.800 -0.026 0.000 2.371 269 G HA2 0.777 4.737 3.960 -0.000 0.000 0.326 269 G HA3 0.777 4.737 3.960 -0.000 0.000 0.326 269 G C -0.876 174.025 174.900 0.001 0.000 1.127 269 G CA -0.536 44.562 45.100 -0.002 0.000 0.885 269 G HN 1.076 nan 8.290 nan 0.000 0.477 270 A N 2.124 124.951 122.820 0.012 0.000 2.566 270 A HA 0.973 5.293 4.320 -0.000 0.000 0.292 270 A C -0.190 177.404 177.584 0.016 0.000 1.112 270 A CA -0.913 51.132 52.037 0.014 0.000 0.707 270 A CB 1.858 20.870 19.000 0.020 0.000 1.302 270 A HN 1.142 nan 8.150 nan 0.000 0.409 271 R N 0.260 120.769 120.500 0.014 0.000 2.888 271 R HA 0.754 5.094 4.340 -0.000 0.000 0.264 271 R C -1.071 175.238 176.300 0.015 0.000 1.045 271 R CA -0.829 55.279 56.100 0.013 0.000 0.962 271 R CB 1.571 31.876 30.300 0.009 0.000 1.210 271 R HN 0.599 nan 8.270 nan 0.000 0.479 272 K N 1.976 122.384 120.400 0.014 0.000 2.206 272 K HA 0.425 4.745 4.320 -0.000 0.000 0.264 272 K C -2.127 174.479 176.600 0.011 0.000 0.967 272 K CA -2.156 54.140 56.287 0.015 0.000 0.844 272 K CB 1.506 34.017 32.500 0.019 0.000 1.099 272 K HN 0.446 nan 8.250 nan 0.000 0.441 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.105 63.100 0.009 0.000 0.800 273 P CB 0.000 31.705 31.700 0.009 0.000 0.726