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 2vdv_1_E DATA FIRST_RESID 60 DATA SEQUENCE NPFSDHQLEY PVSPQDMDWS KLYPYYKNXX XXQMTKKVTI ADIGCGFGGL DATA SEQUENCE MIDLSPAFPE DLILGMEIRV QVTNYVEDRI IALRNNTXSK HGFQNINVLR DATA SEQUENCE GNAMKFPXNF FEKGQLSKMF FCFPDPXXXX XXHKARIITN TLLSEYAYVL DATA SEQUENCE KEGGVVYTIT DVKDLHEWMV KHLEEHPLFE RLSKEWEEND ECVKIMRNAT DATA SEQUENCE EEGKKVERKK GDKFVACFTR LPTPAIL 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 60 N HA 0.000 nan 4.740 nan 0.000 0.220 60 N C 0.000 175.498 175.510 -0.021 0.000 1.280 60 N CA 0.000 53.068 53.050 0.030 0.000 0.885 60 N CB 0.000 38.489 38.487 0.003 0.000 1.341 61 P HA 0.115 nan 4.420 nan 0.000 0.225 61 P C 0.526 177.529 177.300 -0.496 0.000 1.148 61 P CA 1.087 63.952 63.100 -0.391 0.000 0.779 61 P CB -0.188 31.125 31.700 -0.644 0.000 0.780 62 F N -1.087 118.880 119.950 0.029 0.000 2.653 62 F HA 0.124 4.652 4.527 0.002 0.000 0.304 62 F C 2.112 177.975 175.800 0.105 0.000 1.092 62 F CA 0.065 58.128 58.000 0.105 0.000 1.279 62 F CB -0.714 38.318 39.000 0.053 0.000 1.044 62 F HN -0.126 nan 8.300 nan 0.000 0.564 63 S N -0.440 115.346 115.700 0.143 0.000 2.387 63 S HA -0.245 4.226 4.470 0.001 0.000 0.230 63 S C 1.491 176.099 174.600 0.014 0.000 1.035 63 S CA 1.762 60.005 58.200 0.072 0.000 1.014 63 S CB -0.445 62.769 63.200 0.024 0.000 0.836 63 S HN 0.274 nan 8.310 nan 0.000 0.466 64 D N 0.996 121.350 120.400 -0.077 0.000 2.351 64 D HA -0.045 4.596 4.640 0.001 0.000 0.216 64 D C 1.203 177.246 176.300 -0.429 0.000 0.968 64 D CA 0.945 54.775 54.000 -0.283 0.000 0.899 64 D CB -0.245 40.300 40.800 -0.426 0.000 0.907 64 D HN 0.683 nan 8.370 nan 0.000 0.514 65 H N -0.882 118.263 119.070 0.126 0.000 2.893 65 H HA 0.243 4.799 4.556 0.001 0.000 0.270 65 H C 0.062 175.466 175.328 0.126 0.000 1.095 65 H CA -0.033 56.109 56.048 0.158 0.000 1.186 65 H CB 0.818 30.690 29.762 0.184 0.000 1.562 65 H HN 0.161 nan 8.280 nan 0.000 0.536 66 Q N 1.784 121.684 119.800 0.167 0.000 2.506 66 Q HA 0.441 4.782 4.340 0.001 0.000 0.242 66 Q C -0.878 175.153 176.000 0.053 0.000 1.060 66 Q CA -0.241 55.622 55.803 0.100 0.000 0.826 66 Q CB 1.733 30.522 28.738 0.084 0.000 1.169 66 Q HN 0.165 nan 8.270 nan 0.000 0.521 67 L N 1.394 122.647 121.223 0.051 0.000 2.341 67 L HA 0.331 4.671 4.340 0.001 0.000 0.278 67 L C 1.074 177.909 176.870 -0.058 0.000 1.005 67 L CA -0.466 54.386 54.840 0.021 0.000 0.818 67 L CB 1.709 43.815 42.059 0.079 0.000 1.259 67 L HN 0.543 nan 8.230 nan 0.000 0.418 68 E N 2.157 122.248 120.200 -0.180 0.000 2.106 68 E HA -0.120 4.231 4.350 0.001 0.000 0.192 68 E C -0.366 175.870 176.600 -0.607 0.000 0.984 68 E CA 1.488 57.595 56.400 -0.489 0.000 0.806 68 E CB 0.140 29.358 29.700 -0.804 0.000 0.750 68 E HN 0.504 nan 8.360 nan 0.000 0.458 69 Y N 0.784 121.110 120.300 0.044 0.000 2.562 69 Y HA 0.244 4.794 4.550 0.001 0.000 0.363 69 Y C -2.132 173.804 175.900 0.060 0.000 0.991 69 Y CA -2.211 55.917 58.100 0.046 0.000 1.121 69 Y CB 0.491 38.968 38.460 0.028 0.000 1.159 69 Y HN -0.012 nan 8.280 nan 0.000 0.651 70 P HA 0.046 nan 4.420 nan 0.000 0.268 70 P C 0.181 177.607 177.300 0.210 0.000 1.205 70 P CA 0.184 63.411 63.100 0.212 0.000 0.771 70 P CB 1.865 33.743 31.700 0.297 0.000 0.858 71 V N 2.167 122.171 119.914 0.150 0.000 3.083 71 V HA 0.253 4.374 4.120 0.001 0.000 0.306 71 V C 0.889 177.122 176.094 0.232 0.000 1.077 71 V CA -0.038 62.360 62.300 0.163 0.000 1.073 71 V CB 1.265 33.180 31.823 0.153 0.000 1.081 71 V HN 0.657 nan 8.190 nan 0.000 0.474 72 S N 1.781 117.594 115.700 0.187 0.000 2.607 72 S HA 0.636 5.107 4.470 0.001 0.000 0.303 72 S C -2.582 172.114 174.600 0.161 0.000 1.086 72 S CA -0.940 57.368 58.200 0.181 0.000 0.995 72 S CB 1.849 65.131 63.200 0.138 0.000 1.084 72 S HN 0.645 nan 8.310 nan 0.000 0.507 73 P HA 0.233 nan 4.420 nan 0.000 0.272 73 P C -0.701 176.639 177.300 0.066 0.000 1.240 73 P CA -0.447 62.725 63.100 0.121 0.000 0.791 73 P CB 0.345 32.146 31.700 0.168 0.000 0.978 74 Q N -0.009 119.785 119.800 -0.009 0.000 2.382 74 Q HA 0.144 4.485 4.340 0.001 0.000 0.229 74 Q C 0.057 176.030 176.000 -0.044 0.000 1.006 74 Q CA -0.556 55.219 55.803 -0.046 0.000 0.916 74 Q CB 0.254 28.920 28.738 -0.120 0.000 1.235 74 Q HN 0.420 nan 8.270 nan 0.000 0.512 75 D N 1.260 121.633 120.400 -0.045 0.000 2.533 75 D HA -0.021 4.620 4.640 0.001 0.000 0.236 75 D C -0.968 175.260 176.300 -0.120 0.000 1.137 75 D CA 0.872 54.846 54.000 -0.043 0.000 0.867 75 D CB 0.462 41.238 40.800 -0.039 0.000 1.170 75 D HN 0.262 nan 8.370 nan 0.000 0.474 76 M N 3.019 122.539 119.600 -0.133 0.000 2.271 76 M HA 0.090 4.571 4.480 0.001 0.000 0.285 76 M C -0.990 175.098 176.300 -0.354 0.000 1.059 76 M CA -0.801 54.266 55.300 -0.389 0.000 0.940 76 M CB 1.900 34.078 32.600 -0.703 0.000 1.636 76 M HN 0.231 nan 8.290 nan 0.000 0.460 77 D N 1.958 122.168 120.400 -0.317 0.000 2.558 77 D HA 0.202 4.843 4.640 0.001 0.000 0.221 77 D C 0.437 176.680 176.300 -0.095 0.000 1.143 77 D CA 0.026 53.948 54.000 -0.129 0.000 1.010 77 D CB 0.152 40.909 40.800 -0.072 0.000 1.068 77 D HN 0.487 nan 8.370 nan 0.000 0.511 78 W N 1.384 122.768 121.300 0.139 0.000 2.525 78 W HA -0.114 4.546 4.660 0.001 0.000 0.259 78 W C 2.560 179.224 176.519 0.242 0.000 1.253 78 W CA 0.587 58.064 57.345 0.221 0.000 1.262 78 W CB -0.168 29.448 29.460 0.259 0.000 1.122 78 W HN 0.381 nan 8.180 nan 0.000 0.607 79 S N -0.008 115.897 115.700 0.341 0.000 2.423 79 S HA -0.147 4.324 4.470 0.001 0.000 0.231 79 S C 1.858 176.577 174.600 0.199 0.000 1.014 79 S CA 0.820 59.184 58.200 0.273 0.000 0.965 79 S CB -0.187 63.126 63.200 0.189 0.000 0.785 79 S HN 0.015 nan 8.310 nan 0.000 0.495 80 K N 1.216 121.693 120.400 0.128 0.000 2.288 80 K HA 0.264 4.585 4.320 0.001 0.000 0.201 80 K C 1.859 178.478 176.600 0.032 0.000 1.048 80 K CA 0.642 56.967 56.287 0.064 0.000 0.956 80 K CB -0.506 32.004 32.500 0.016 0.000 0.746 80 K HN 0.479 nan 8.250 nan 0.000 0.461 81 L N -1.169 120.069 121.223 0.026 0.000 2.298 81 L HA -0.000 4.341 4.340 0.001 0.000 0.209 81 L C 0.244 176.863 176.870 -0.418 0.000 1.084 81 L CA 0.643 55.349 54.840 -0.224 0.000 0.816 81 L CB 0.091 41.981 42.059 -0.281 0.000 0.967 81 L HN 0.046 nan 8.230 nan 0.000 0.460 82 Y N -1.427 119.043 120.300 0.284 0.000 2.473 82 Y HA 0.287 4.838 4.550 0.002 0.000 0.345 82 Y C -1.817 174.306 175.900 0.372 0.000 0.932 82 Y CA -1.731 56.582 58.100 0.356 0.000 1.124 82 Y CB 0.037 38.706 38.460 0.349 0.000 1.162 82 Y HN -0.034 nan 8.280 nan 0.000 0.629 83 P HA -0.231 nan 4.420 nan 0.000 0.221 83 P C 1.317 178.761 177.300 0.240 0.000 1.145 83 P CA 1.352 64.600 63.100 0.247 0.000 0.795 83 P CB 0.046 31.843 31.700 0.162 0.000 0.775 84 Y N -1.243 119.123 120.300 0.110 0.000 2.639 84 Y HA -0.100 4.451 4.550 0.002 0.000 0.297 84 Y C 0.773 176.466 175.900 -0.344 0.000 1.151 84 Y CA 1.038 59.051 58.100 -0.144 0.000 1.335 84 Y CB -0.527 37.773 38.460 -0.266 0.000 0.994 84 Y HN 0.010 nan 8.280 nan 0.000 0.548 85 Y N -0.807 119.566 120.300 0.121 0.000 2.612 85 Y HA 0.287 4.838 4.550 0.001 0.000 0.250 85 Y C 0.364 176.291 175.900 0.046 0.000 1.175 85 Y CA -0.782 57.342 58.100 0.040 0.000 1.205 85 Y CB 0.073 38.593 38.460 0.099 0.000 1.201 85 Y HN -0.315 nan 8.280 nan 0.000 0.532 86 K N 2.384 122.870 120.400 0.144 0.000 2.336 86 K HA 0.035 4.356 4.320 0.001 0.000 0.290 86 K C -0.050 176.570 176.600 0.034 0.000 1.067 86 K CA -0.121 56.228 56.287 0.104 0.000 0.962 86 K CB 0.240 32.798 32.500 0.098 0.000 1.008 86 K HN 0.217 nan 8.250 nan 0.000 0.467 93 M N 0.514 120.180 119.600 0.110 0.000 2.209 93 M HA 0.364 4.845 4.480 0.001 0.000 0.355 93 M C 0.768 177.127 176.300 0.098 0.000 1.171 93 M CA 0.424 55.804 55.300 0.133 0.000 1.069 93 M CB 1.299 33.995 32.600 0.159 0.000 1.622 93 M HN 0.651 nan 8.290 nan 0.000 0.459 94 T N 2.960 117.586 114.554 0.121 0.000 3.035 94 T HA 0.223 4.574 4.350 0.001 0.000 0.259 94 T C 0.159 174.884 174.700 0.041 0.000 1.078 94 T CA 0.961 63.120 62.100 0.100 0.000 1.132 94 T CB 0.189 69.154 68.868 0.163 0.000 0.900 94 T HN 0.525 nan 8.240 nan 0.000 0.480 95 K N 0.233 120.618 120.400 -0.025 0.000 2.439 95 K HA 0.600 4.921 4.320 0.001 0.000 0.260 95 K C -1.167 175.312 176.600 -0.201 0.000 1.032 95 K CA -0.866 55.332 56.287 -0.148 0.000 0.882 95 K CB 2.238 34.557 32.500 -0.301 0.000 1.420 95 K HN -0.099 nan 8.250 nan 0.000 0.455 96 K N 0.379 120.626 120.400 -0.256 0.000 2.350 96 K HA 0.417 4.738 4.320 0.001 0.000 0.241 96 K C -0.858 175.487 176.600 -0.426 0.000 0.994 96 K CA -0.956 55.138 56.287 -0.322 0.000 0.839 96 K CB 2.073 34.438 32.500 -0.224 0.000 1.244 96 K HN 0.118 nan 8.250 nan 0.000 0.443 97 V N 2.170 121.767 119.914 -0.529 0.000 2.529 97 V HA -0.019 4.102 4.120 0.001 0.000 0.292 97 V C 0.462 176.324 176.094 -0.387 0.000 1.028 97 V CA 0.823 62.834 62.300 -0.482 0.000 1.074 97 V CB 0.799 32.352 31.823 -0.449 0.000 0.958 97 V HN 0.949 nan 8.190 nan 0.000 0.481 98 T N 4.396 118.754 114.554 -0.327 0.000 2.975 98 T HA 0.420 4.771 4.350 0.001 0.000 0.261 98 T C 0.318 174.869 174.700 -0.250 0.000 0.984 98 T CA 0.154 62.090 62.100 -0.273 0.000 0.911 98 T CB 0.312 69.060 68.868 -0.201 0.000 1.127 98 T HN 0.379 nan 8.240 nan 0.000 0.514 99 I N 1.857 122.290 120.570 -0.229 0.000 2.436 99 I HA 0.683 4.854 4.170 0.001 0.000 0.289 99 I C -0.815 175.222 176.117 -0.132 0.000 1.010 99 I CA -1.216 59.994 61.300 -0.150 0.000 1.098 99 I CB 1.867 39.788 38.000 -0.132 0.000 1.266 99 I HN 0.041 nan 8.210 nan 0.000 0.434 100 A N 4.107 126.862 122.820 -0.108 0.000 2.330 100 A HA 0.550 4.871 4.320 0.001 0.000 0.313 100 A C -1.142 176.420 177.584 -0.037 0.000 1.124 100 A CA -0.489 51.484 52.037 -0.107 0.000 0.774 100 A CB 1.228 20.086 19.000 -0.237 0.000 1.198 100 A HN 0.649 nan 8.150 nan 0.000 0.465 101 D N 3.022 123.398 120.400 -0.041 0.000 2.454 101 D HA 0.338 4.979 4.640 0.001 0.000 0.225 101 D C -0.388 175.841 176.300 -0.117 0.000 1.081 101 D CA -0.261 53.702 54.000 -0.061 0.000 0.864 101 D CB 0.386 41.143 40.800 -0.071 0.000 1.040 101 D HN 0.269 nan 8.370 nan 0.000 0.517 102 I N 3.070 123.474 120.570 -0.277 0.000 2.337 102 I HA 0.292 4.463 4.170 0.001 0.000 0.291 102 I C 1.421 177.464 176.117 -0.123 0.000 1.046 102 I CA -0.194 60.930 61.300 -0.293 0.000 1.324 102 I CB 0.356 37.936 38.000 -0.701 0.000 1.409 102 I HN 0.731 nan 8.210 nan 0.000 0.494 103 G N 5.227 114.007 108.800 -0.033 0.000 2.368 103 G HA2 -0.257 3.704 3.960 0.001 0.000 0.290 103 G HA3 -0.257 3.704 3.960 0.001 0.000 0.290 103 G C 0.853 175.762 174.900 0.015 0.000 1.098 103 G CA 0.113 45.223 45.100 0.017 0.000 1.073 103 G HN 0.956 nan 8.290 nan 0.000 0.511 104 C N -0.656 118.639 119.300 -0.007 0.000 2.472 104 C HA 0.504 4.965 4.460 0.001 0.000 0.278 104 C C 2.646 177.635 174.990 -0.001 0.000 1.447 104 C CA 0.485 59.505 59.018 0.003 0.000 1.773 104 C CB -1.287 26.454 27.740 0.001 0.000 1.793 104 C HN 2.467 nan 8.230 nan 0.000 0.544 105 G N 1.205 109.968 108.800 -0.063 0.000 2.622 105 G HA2 -0.355 3.606 3.960 0.001 0.000 0.307 105 G HA3 -0.355 3.606 3.960 0.001 0.000 0.307 105 G C 0.216 174.983 174.900 -0.222 0.000 1.226 105 G CA 0.783 45.769 45.100 -0.191 0.000 0.997 105 G HN 0.517 nan 8.290 nan 0.000 0.551 106 F N 2.796 122.777 119.950 0.051 0.000 2.811 106 F HA 0.371 4.898 4.527 0.002 0.000 0.301 106 F C 2.256 178.110 175.800 0.091 0.000 1.151 106 F CA 1.394 59.446 58.000 0.086 0.000 1.412 106 F CB 0.382 39.415 39.000 0.055 0.000 1.113 106 F HN 1.428 nan 8.300 nan 0.000 0.579 107 G N -0.113 108.789 108.800 0.170 0.000 2.176 107 G HA2 -0.273 3.688 3.960 0.001 0.000 0.232 107 G HA3 -0.273 3.688 3.960 0.001 0.000 0.232 107 G C 1.420 176.372 174.900 0.087 0.000 0.986 107 G CA 0.087 45.253 45.100 0.110 0.000 0.643 107 G HN 0.560 nan 8.290 nan 0.000 0.522 108 G N 0.634 109.496 108.800 0.103 0.000 2.505 108 G HA2 -0.061 3.900 3.960 0.001 0.000 0.220 108 G HA3 -0.061 3.900 3.960 0.001 0.000 0.220 108 G C 1.765 176.688 174.900 0.040 0.000 1.145 108 G CA 1.796 46.939 45.100 0.071 0.000 0.761 108 G HN 1.132 nan 8.290 nan 0.000 0.571 109 L N 0.288 121.518 121.223 0.012 0.000 2.017 109 L HA 0.063 4.404 4.340 0.001 0.000 0.208 109 L C 2.948 179.766 176.870 -0.087 0.000 1.073 109 L CA 1.788 56.586 54.840 -0.069 0.000 0.745 109 L CB -0.387 41.584 42.059 -0.147 0.000 0.894 109 L HN 0.263 nan 8.230 nan 0.000 0.432 110 M N -0.953 118.617 119.600 -0.049 0.000 2.106 110 M HA -0.273 4.207 4.480 0.001 0.000 0.259 110 M C 2.106 178.464 176.300 0.097 0.000 1.068 110 M CA 1.659 56.961 55.300 0.003 0.000 1.100 110 M CB -0.514 32.115 32.600 0.049 0.000 1.351 110 M HN 0.277 nan 8.290 nan 0.000 0.404 111 I N 0.224 120.863 120.570 0.115 0.000 2.163 111 I HA -0.291 3.880 4.170 0.001 0.000 0.243 111 I C 1.783 178.059 176.117 0.264 0.000 1.085 111 I CA 1.747 63.174 61.300 0.211 0.000 1.347 111 I CB -1.535 36.509 38.000 0.073 0.000 1.044 111 I HN 0.276 nan 8.210 nan 0.000 0.408 112 D N 0.721 121.198 120.400 0.128 0.000 2.149 112 D HA -0.047 4.594 4.640 0.001 0.000 0.201 112 D C 2.450 178.798 176.300 0.080 0.000 0.972 112 D CA 0.765 54.822 54.000 0.096 0.000 0.835 112 D CB -0.167 40.661 40.800 0.047 0.000 0.966 112 D HN 0.256 nan 8.370 nan 0.000 0.476 113 L N 0.221 121.478 121.223 0.057 0.000 2.141 113 L HA -0.122 4.219 4.340 0.001 0.000 0.209 113 L C 2.446 179.411 176.870 0.158 0.000 1.094 113 L CA 0.549 55.458 54.840 0.115 0.000 0.763 113 L CB -0.334 41.705 42.059 -0.032 0.000 0.908 113 L HN -0.009 nan 8.230 nan 0.000 0.437 114 S N 0.432 116.200 115.700 0.113 0.000 2.369 114 S HA -0.145 4.326 4.470 0.001 0.000 0.225 114 S C -0.376 174.194 174.600 -0.051 0.000 1.043 114 S CA 2.099 60.332 58.200 0.055 0.000 1.074 114 S CB -0.833 62.411 63.200 0.074 0.000 0.962 114 S HN 0.214 nan 8.310 nan 0.000 0.433 115 P HA 0.194 nan 4.420 nan 0.000 0.220 115 P C 1.360 178.581 177.300 -0.131 0.000 1.152 115 P CA 1.274 64.283 63.100 -0.153 0.000 0.812 115 P CB -0.246 31.366 31.700 -0.146 0.000 0.792 116 A N -1.240 121.510 122.820 -0.117 0.000 1.972 116 A HA -0.078 4.243 4.320 0.001 0.000 0.219 116 A C 0.796 177.997 177.584 -0.638 0.000 1.169 116 A CA 1.244 53.081 52.037 -0.333 0.000 0.635 116 A CB -1.221 17.621 19.000 -0.262 0.000 0.810 116 A HN 0.167 nan 8.150 nan 0.000 0.446 117 F N -0.635 119.286 119.950 -0.048 0.000 2.523 117 F HA 0.304 4.832 4.527 0.001 0.000 0.322 117 F C -1.736 174.038 175.800 -0.044 0.000 1.361 117 F CA -1.857 56.119 58.000 -0.040 0.000 1.151 117 F CB 1.390 40.372 39.000 -0.030 0.000 1.391 117 F HN 0.075 nan 8.300 nan 0.000 0.566 118 P HA -0.126 nan 4.420 nan 0.000 0.226 118 P C 0.807 178.141 177.300 0.056 0.000 1.153 118 P CA 1.305 64.415 63.100 0.016 0.000 0.777 118 P CB 0.513 32.186 31.700 -0.045 0.000 0.794 119 E N 0.047 120.280 120.200 0.055 0.000 2.472 119 E HA 0.073 4.424 4.350 0.001 0.000 0.196 119 E C -0.228 176.371 176.600 -0.002 0.000 1.033 119 E CA 0.395 56.821 56.400 0.042 0.000 0.886 119 E CB -0.046 29.673 29.700 0.032 0.000 0.944 119 E HN 0.410 nan 8.360 nan 0.000 0.492 120 D N 0.366 120.776 120.400 0.017 0.000 2.168 120 D HA 0.269 4.910 4.640 0.001 0.000 0.246 120 D C -0.195 176.017 176.300 -0.146 0.000 1.050 120 D CA -0.331 53.630 54.000 -0.065 0.000 0.857 120 D CB 1.694 42.480 40.800 -0.024 0.000 1.169 120 D HN -0.129 nan 8.370 nan 0.000 0.453 121 L N 2.786 123.828 121.223 -0.301 0.000 2.331 121 L HA 0.412 4.753 4.340 0.001 0.000 0.278 121 L C -0.229 176.482 176.870 -0.266 0.000 1.106 121 L CA -0.319 54.263 54.840 -0.430 0.000 0.824 121 L CB 0.387 41.961 42.059 -0.808 0.000 1.142 121 L HN 0.272 nan 8.230 nan 0.000 0.443 122 I N 4.286 124.798 120.570 -0.097 0.000 2.465 122 I HA 0.361 4.532 4.170 0.001 0.000 0.291 122 I C -0.781 175.427 176.117 0.151 0.000 1.014 122 I CA -0.501 60.798 61.300 -0.003 0.000 1.093 122 I CB 2.237 40.251 38.000 0.022 0.000 1.267 122 I HN 0.343 nan 8.210 nan 0.000 0.431 123 L N 5.880 127.175 121.223 0.120 0.000 2.376 123 L HA 0.774 5.115 4.340 0.001 0.000 0.275 123 L C -0.019 176.931 176.870 0.132 0.000 0.987 123 L CA 0.005 54.982 54.840 0.228 0.000 0.828 123 L CB 1.656 43.922 42.059 0.346 0.000 1.249 123 L HN 0.615 nan 8.230 nan 0.000 0.409 124 G N 5.439 114.309 108.800 0.117 0.000 2.372 124 G HA2 0.548 4.509 3.960 0.001 0.000 0.283 124 G HA3 0.548 4.509 3.960 0.001 0.000 0.283 124 G C -0.697 174.240 174.900 0.062 0.000 1.177 124 G CA -0.578 44.558 45.100 0.060 0.000 0.842 124 G HN 0.562 nan 8.290 nan 0.000 0.503 125 M N 1.836 121.448 119.600 0.019 0.000 2.311 125 M HA 0.403 4.884 4.480 0.001 0.000 0.325 125 M C -0.905 175.385 176.300 -0.017 0.000 1.061 125 M CA -0.719 54.576 55.300 -0.008 0.000 0.957 125 M CB 2.491 35.055 32.600 -0.061 0.000 1.646 125 M HN 0.346 nan 8.290 nan 0.000 0.434 126 E N 2.522 122.714 120.200 -0.012 0.000 2.275 126 E HA 0.329 4.680 4.350 0.001 0.000 0.270 126 E C -0.567 176.029 176.600 -0.007 0.000 0.882 126 E CA -0.254 56.135 56.400 -0.019 0.000 0.758 126 E CB 2.353 32.032 29.700 -0.036 0.000 1.195 126 E HN 0.830 nan 8.360 nan 0.000 0.419 127 I N 2.573 123.143 120.570 -0.001 0.000 2.876 127 I HA 0.069 4.240 4.170 0.001 0.000 0.264 127 I C 0.330 176.451 176.117 0.007 0.000 1.204 127 I CA 0.342 61.652 61.300 0.015 0.000 1.485 127 I CB 0.310 38.329 38.000 0.032 0.000 1.103 127 I HN 0.155 nan 8.210 nan 0.000 0.446 128 R N 0.379 120.869 120.500 -0.016 0.000 2.234 128 R HA 0.099 4.440 4.340 0.001 0.000 0.324 128 R C 1.307 177.598 176.300 -0.014 0.000 1.054 128 R CA -0.020 56.068 56.100 -0.020 0.000 0.912 128 R CB 1.552 31.822 30.300 -0.050 0.000 1.030 128 R HN 0.148 nan 8.270 nan 0.000 0.455 129 V N 2.647 122.564 119.914 0.005 0.000 2.515 129 V HA -0.254 3.867 4.120 0.001 0.000 0.250 129 V C 1.608 177.718 176.094 0.027 0.000 1.058 129 V CA 1.496 63.806 62.300 0.017 0.000 1.064 129 V CB -0.257 31.579 31.823 0.022 0.000 0.675 129 V HN 0.751 nan 8.190 nan 0.000 0.461 130 Q N 0.194 120.008 119.800 0.024 0.000 2.050 130 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 130 Q C 2.432 178.475 176.000 0.073 0.000 0.980 130 Q CA 2.399 58.232 55.803 0.050 0.000 0.840 130 Q CB -0.397 28.364 28.738 0.039 0.000 0.898 130 Q HN 0.664 nan 8.270 nan 0.000 0.424 131 V N 0.923 120.831 119.914 -0.009 0.000 2.343 131 V HA -0.258 3.862 4.120 0.001 0.000 0.247 131 V C 2.654 178.769 176.094 0.036 0.000 1.051 131 V CA 2.107 64.355 62.300 -0.086 0.000 1.036 131 V CB -1.213 30.388 31.823 -0.369 0.000 0.654 131 V HN 0.618 nan 8.190 nan 0.000 0.451 132 T N -1.649 112.917 114.554 0.019 0.000 2.857 132 T HA -0.198 4.153 4.350 0.001 0.000 0.266 132 T C 1.600 176.340 174.700 0.067 0.000 1.048 132 T CA 1.948 64.072 62.100 0.040 0.000 1.139 132 T CB -0.800 68.081 68.868 0.022 0.000 0.874 132 T HN 0.590 nan 8.240 nan 0.000 0.455 133 N N -0.255 118.492 118.700 0.078 0.000 2.166 133 N HA -0.092 4.649 4.740 0.001 0.000 0.186 133 N C 1.671 177.244 175.510 0.105 0.000 1.019 133 N CA 1.429 54.525 53.050 0.076 0.000 0.856 133 N CB -0.310 38.222 38.487 0.076 0.000 0.993 133 N HN 0.500 nan 8.380 nan 0.000 0.426 134 Y N 1.698 122.033 120.300 0.059 0.000 2.133 134 Y HA -0.139 4.412 4.550 0.001 0.000 0.287 134 Y C 2.173 178.125 175.900 0.086 0.000 1.134 134 Y CA 1.032 59.188 58.100 0.093 0.000 1.133 134 Y CB -0.419 38.155 38.460 0.190 0.000 0.987 134 Y HN -0.209 nan 8.280 nan 0.000 0.502 135 V N 0.998 121.025 119.914 0.190 0.000 2.469 135 V HA -0.308 3.812 4.120 0.001 0.000 0.251 135 V C 2.071 178.141 176.094 -0.040 0.000 1.064 135 V CA 2.289 64.641 62.300 0.086 0.000 1.066 135 V CB -0.652 31.251 31.823 0.133 0.000 0.667 135 V HN 0.467 nan 8.190 nan 0.000 0.461 136 E N -0.149 120.033 120.200 -0.030 0.000 2.077 136 E HA -0.233 4.118 4.350 0.001 0.000 0.193 136 E C 1.931 178.475 176.600 -0.092 0.000 0.989 136 E CA 1.464 57.837 56.400 -0.045 0.000 0.800 136 E CB -0.192 29.494 29.700 -0.023 0.000 0.746 136 E HN 0.581 nan 8.360 nan 0.000 0.452 137 D N 0.075 120.387 120.400 -0.147 0.000 2.178 137 D HA -0.112 4.529 4.640 0.001 0.000 0.202 137 D C 1.833 177.998 176.300 -0.226 0.000 0.974 137 D CA 0.657 54.551 54.000 -0.177 0.000 0.841 137 D CB -0.112 40.563 40.800 -0.208 0.000 0.953 137 D HN 0.049 nan 8.370 nan 0.000 0.478 138 R N 0.829 121.140 120.500 -0.314 0.000 2.070 138 R HA -0.095 4.246 4.340 0.001 0.000 0.233 138 R C 2.261 178.448 176.300 -0.188 0.000 1.137 138 R CA 1.032 56.962 56.100 -0.282 0.000 0.945 138 R CB -0.262 29.866 30.300 -0.286 0.000 0.845 138 R HN 0.196 nan 8.270 nan 0.000 0.430 139 I N 0.048 120.538 120.570 -0.133 0.000 2.546 139 I HA -0.138 4.033 4.170 0.001 0.000 0.255 139 I C 1.664 177.738 176.117 -0.072 0.000 1.163 139 I CA 1.459 62.699 61.300 -0.100 0.000 1.457 139 I CB -0.576 37.414 38.000 -0.017 0.000 1.092 139 I HN 0.254 nan 8.210 nan 0.000 0.434 140 I N 2.026 122.552 120.570 -0.073 0.000 2.315 140 I HA -0.192 3.979 4.170 0.001 0.000 0.248 140 I C 2.970 179.049 176.117 -0.064 0.000 1.117 140 I CA 1.236 62.504 61.300 -0.053 0.000 1.404 140 I CB -0.508 37.461 38.000 -0.052 0.000 1.071 140 I HN 0.267 nan 8.210 nan 0.000 0.419 141 A N 1.059 123.821 122.820 -0.097 0.000 1.877 141 A HA -0.149 4.172 4.320 0.001 0.000 0.216 141 A C 2.299 179.822 177.584 -0.102 0.000 1.186 141 A CA 1.346 53.324 52.037 -0.097 0.000 0.620 141 A CB -0.823 18.104 19.000 -0.121 0.000 0.822 141 A HN 0.355 nan 8.150 nan 0.000 0.443 142 L N -1.092 120.034 121.223 -0.163 0.000 2.046 142 L HA -0.218 4.122 4.340 0.001 0.000 0.208 142 L C 2.912 179.774 176.870 -0.015 0.000 1.077 142 L CA 1.565 56.263 54.840 -0.236 0.000 0.747 142 L CB -0.462 41.214 42.059 -0.638 0.000 0.896 142 L HN 0.369 nan 8.230 nan 0.000 0.432 143 R N -0.231 120.287 120.500 0.030 0.000 2.070 143 R HA -0.148 4.193 4.340 0.001 0.000 0.233 143 R C 2.187 178.501 176.300 0.024 0.000 1.137 143 R CA 1.666 57.809 56.100 0.071 0.000 0.945 143 R CB -0.461 29.862 30.300 0.038 0.000 0.845 143 R HN 0.374 nan 8.270 nan 0.000 0.430 144 N N 0.954 119.651 118.700 -0.005 0.000 2.061 144 N HA -0.145 4.596 4.740 0.001 0.000 0.193 144 N C 1.010 176.517 175.510 -0.005 0.000 1.030 144 N CA 1.266 54.309 53.050 -0.012 0.000 0.856 144 N CB -0.554 37.920 38.487 -0.022 0.000 1.023 144 N HN 0.186 nan 8.380 nan 0.000 0.424 145 N N -0.197 118.500 118.700 -0.005 0.000 2.567 145 N HA 0.018 4.759 4.740 0.001 0.000 0.195 145 N C -0.115 175.413 175.510 0.030 0.000 1.242 145 N CA 0.404 53.455 53.050 0.002 0.000 0.884 145 N CB 0.196 38.675 38.487 -0.013 0.000 1.007 145 N HN 0.159 nan 8.380 nan 0.000 0.450 149 K N 0.097 120.449 120.400 -0.079 0.000 2.374 149 K HA 0.279 4.600 4.320 0.001 0.000 0.196 149 K C 0.465 176.671 176.600 -0.656 0.000 1.023 149 K CA 0.127 56.241 56.287 -0.288 0.000 1.103 149 K CB -0.177 32.176 32.500 -0.245 0.000 0.848 149 K HN 0.644 nan 8.250 nan 0.000 0.528 150 H N 0.793 119.707 119.070 -0.261 0.000 2.986 150 H HA 0.127 4.684 4.556 0.001 0.000 0.267 150 H C 0.619 175.816 175.328 -0.218 0.000 1.072 150 H CA -0.133 55.719 56.048 -0.326 0.000 1.202 150 H CB 0.747 30.473 29.762 -0.059 0.000 1.535 150 H HN 0.207 nan 8.280 nan 0.000 0.522 151 G N 0.769 109.523 108.800 -0.077 0.000 2.225 151 G HA2 0.025 3.986 3.960 0.001 0.000 0.245 151 G HA3 0.025 3.986 3.960 0.001 0.000 0.245 151 G C -0.051 174.857 174.900 0.014 0.000 1.249 151 G CA -0.020 45.018 45.100 -0.104 0.000 0.919 151 G HN 0.373 nan 8.290 nan 0.000 0.486 152 F N -0.124 119.850 119.950 0.041 0.000 3.105 152 F HA -0.235 4.293 4.527 0.002 0.000 0.280 152 F C 1.845 177.698 175.800 0.088 0.000 0.894 152 F CA 1.109 59.146 58.000 0.061 0.000 0.992 152 F CB -1.156 37.863 39.000 0.032 0.000 1.047 152 F HN 0.544 nan 8.300 nan 0.000 0.607 153 Q N 1.230 121.138 119.800 0.180 0.000 2.425 153 Q HA 0.055 4.396 4.340 0.001 0.000 0.204 153 Q C 1.602 177.904 176.000 0.504 0.000 0.933 153 Q CA 1.266 57.200 55.803 0.219 0.000 0.939 153 Q CB -0.063 28.634 28.738 -0.068 0.000 1.044 153 Q HN 0.614 nan 8.270 nan 0.000 0.513 154 N N 0.203 119.153 118.700 0.416 0.000 2.238 154 N HA 0.083 4.824 4.740 0.001 0.000 0.222 154 N C -0.002 175.728 175.510 0.366 0.000 1.133 154 N CA -0.107 53.170 53.050 0.378 0.000 0.854 154 N CB 0.135 38.748 38.487 0.210 0.000 1.041 154 N HN 0.325 nan 8.380 nan 0.000 0.510 155 I N -3.688 117.133 120.570 0.417 0.000 2.689 155 I HA 0.658 4.829 4.170 0.001 0.000 0.299 155 I C -1.187 175.097 176.117 0.278 0.000 1.059 155 I CA -0.825 60.696 61.300 0.369 0.000 1.055 155 I CB 2.225 40.389 38.000 0.272 0.000 1.243 155 I HN -0.219 nan 8.210 nan 0.000 0.425 156 N N 2.456 121.283 118.700 0.212 0.000 3.179 156 N HA 0.563 5.304 4.740 0.001 0.000 0.250 156 N C -2.025 173.541 175.510 0.093 0.000 1.507 156 N CA -0.344 52.724 53.050 0.031 0.000 0.883 156 N CB 2.849 41.178 38.487 -0.263 0.000 1.435 156 N HN 0.597 nan 8.380 nan 0.000 0.532 157 V N 1.056 121.002 119.914 0.054 0.000 2.864 157 V HA 0.785 4.906 4.120 0.001 0.000 0.314 157 V C -1.234 174.906 176.094 0.077 0.000 1.073 157 V CA -0.587 61.757 62.300 0.074 0.000 0.956 157 V CB 1.929 33.782 31.823 0.050 0.000 1.023 157 V HN 0.585 nan 8.190 nan 0.000 0.435 158 L N 4.553 125.827 121.223 0.086 0.000 2.436 158 L HA 0.681 5.022 4.340 0.001 0.000 0.268 158 L C -0.557 176.341 176.870 0.047 0.000 0.974 158 L CA -0.583 54.306 54.840 0.081 0.000 0.826 158 L CB 1.854 43.997 42.059 0.141 0.000 1.291 158 L HN 0.790 nan 8.230 nan 0.000 0.406 159 R N 3.306 123.834 120.500 0.048 0.000 2.242 159 R HA 0.738 5.079 4.340 0.001 0.000 0.334 159 R C -0.512 175.825 176.300 0.063 0.000 1.071 159 R CA 0.506 56.631 56.100 0.041 0.000 0.922 159 R CB 0.301 30.624 30.300 0.039 0.000 1.023 159 R HN 0.862 nan 8.270 nan 0.000 0.458 160 G N 2.618 111.438 108.800 0.033 0.000 2.632 160 G HA2 0.166 4.127 3.960 0.001 0.000 0.292 160 G HA3 0.166 4.127 3.960 0.001 0.000 0.292 160 G C -1.832 173.079 174.900 0.019 0.000 1.465 160 G CA -0.880 44.247 45.100 0.044 0.000 0.824 160 G HN 0.549 nan 8.290 nan 0.000 0.509 161 N N 0.507 119.252 118.700 0.075 0.000 2.457 161 N HA 0.471 5.211 4.740 0.001 0.000 0.250 161 N C 1.129 176.698 175.510 0.098 0.000 0.982 161 N CA 0.087 53.190 53.050 0.088 0.000 0.941 161 N CB 1.669 40.224 38.487 0.112 0.000 1.120 161 N HN 0.634 nan 8.380 nan 0.000 0.505 162 A N 4.150 127.025 122.820 0.092 0.000 2.121 162 A HA -0.054 4.267 4.320 0.001 0.000 0.218 162 A C 1.743 179.479 177.584 0.254 0.000 1.154 162 A CA 0.989 53.116 52.037 0.151 0.000 0.679 162 A CB -0.272 18.839 19.000 0.185 0.000 0.795 162 A HN 0.779 nan 8.150 nan 0.000 0.458 163 M N -0.968 118.753 119.600 0.201 0.000 2.561 163 M HA 0.063 4.544 4.480 0.001 0.000 0.238 163 M C 0.329 176.723 176.300 0.157 0.000 1.131 163 M CA 0.593 55.987 55.300 0.157 0.000 1.046 163 M CB 0.180 32.844 32.600 0.106 0.000 1.532 163 M HN 0.085 nan 8.290 nan 0.000 0.497 164 K N 1.181 121.704 120.400 0.205 0.000 3.001 164 K HA 0.185 4.506 4.320 0.001 0.000 0.257 164 K C -0.928 175.903 176.600 0.385 0.000 1.290 164 K CA -0.279 56.155 56.287 0.245 0.000 1.252 164 K CB -0.201 32.433 32.500 0.224 0.000 1.656 164 K HN 0.006 nan 8.250 nan 0.000 0.351 165 F N 0.368 120.400 119.950 0.137 0.000 2.176 165 F HA -0.296 4.232 4.527 0.001 0.000 0.326 165 F C -2.343 173.615 175.800 0.264 0.000 1.164 165 F CA 0.039 58.122 58.000 0.139 0.000 0.945 165 F CB -0.865 38.181 39.000 0.077 0.000 4.064 165 F HN 0.462 nan 8.300 nan 0.000 0.208 169 F N 0.465 120.354 119.950 -0.102 0.000 2.383 169 F HA 0.416 4.944 4.527 0.002 0.000 0.287 169 F C 0.098 175.710 175.800 -0.314 0.000 1.069 169 F CA 0.626 58.434 58.000 -0.320 0.000 1.402 169 F CB 0.369 38.911 39.000 -0.764 0.000 1.116 169 F HN -0.175 nan 8.300 nan 0.000 0.549 170 F N 0.162 120.343 119.950 0.385 0.000 2.532 170 F HA 0.361 4.889 4.527 0.001 0.000 0.321 170 F C 0.219 176.126 175.800 0.178 0.000 1.089 170 F CA -1.544 56.595 58.000 0.232 0.000 0.926 170 F CB 0.908 39.996 39.000 0.147 0.000 1.168 170 F HN -0.273 nan 8.300 nan 0.000 0.459 171 E N 1.137 121.519 120.200 0.303 0.000 2.425 171 E HA 0.010 4.361 4.350 0.001 0.000 0.258 171 E C -0.242 176.406 176.600 0.080 0.000 1.151 171 E CA -0.458 56.050 56.400 0.181 0.000 0.958 171 E CB 0.599 30.364 29.700 0.108 0.000 0.968 171 E HN 0.405 nan 8.360 nan 0.000 0.451 172 K N 0.587 120.941 120.400 -0.076 0.000 2.484 172 K HA -0.048 4.273 4.320 0.001 0.000 0.280 172 K C 0.648 177.106 176.600 -0.238 0.000 1.013 172 K CA 0.946 56.968 56.287 -0.442 0.000 1.029 172 K CB -0.008 32.119 32.500 -0.622 0.000 0.902 172 K HN 0.750 nan 8.250 nan 0.000 0.481 173 G N 2.913 111.575 108.800 -0.232 0.000 2.187 173 G HA2 -0.354 3.607 3.960 0.001 0.000 0.261 173 G HA3 -0.354 3.607 3.960 0.001 0.000 0.261 173 G C 0.646 175.481 174.900 -0.109 0.000 1.000 173 G CA 0.895 45.907 45.100 -0.147 0.000 0.718 173 G HN 0.838 nan 8.290 nan 0.000 0.519 174 Q N -0.970 118.774 119.800 -0.093 0.000 2.119 174 Q HA 0.143 4.484 4.340 0.001 0.000 0.201 174 Q C 1.324 177.222 176.000 -0.168 0.000 0.972 174 Q CA 0.627 56.369 55.803 -0.102 0.000 0.847 174 Q CB -0.027 28.684 28.738 -0.045 0.000 0.903 174 Q HN 0.659 nan 8.270 nan 0.000 0.433 175 L N 0.605 121.708 121.223 -0.200 0.000 2.334 175 L HA 0.165 4.506 4.340 0.001 0.000 0.277 175 L C 1.132 177.912 176.870 -0.151 0.000 1.075 175 L CA -0.243 54.452 54.840 -0.242 0.000 0.804 175 L CB 1.621 43.481 42.059 -0.331 0.000 1.174 175 L HN 0.127 nan 8.230 nan 0.000 0.438 176 S N 0.550 116.169 115.700 -0.135 0.000 2.497 176 S HA 0.213 4.684 4.470 0.001 0.000 0.218 176 S C 0.398 174.967 174.600 -0.051 0.000 1.023 176 S CA -0.192 57.960 58.200 -0.079 0.000 0.913 176 S CB 0.304 63.467 63.200 -0.062 0.000 0.800 176 S HN 0.606 nan 8.310 nan 0.000 0.505 177 K N 0.380 120.737 120.400 -0.071 0.000 2.498 177 K HA 0.596 4.917 4.320 0.001 0.000 0.254 177 K C -1.636 174.911 176.600 -0.088 0.000 0.933 177 K CA -0.344 55.928 56.287 -0.023 0.000 0.806 177 K CB 2.212 34.738 32.500 0.043 0.000 1.301 177 K HN 0.141 nan 8.250 nan 0.000 0.432 178 M N 2.904 122.426 119.600 -0.130 0.000 2.204 178 M HA 0.420 4.901 4.480 0.001 0.000 0.293 178 M C -1.472 174.692 176.300 -0.225 0.000 0.994 178 M CA -0.598 54.594 55.300 -0.180 0.000 0.925 178 M CB 1.306 33.801 32.600 -0.175 0.000 1.577 178 M HN 0.422 nan 8.290 nan 0.000 0.439 179 F N 2.718 122.535 119.950 -0.222 0.000 2.436 179 F HA 0.538 5.065 4.527 0.001 0.000 0.340 179 F C -0.598 174.955 175.800 -0.410 0.000 1.113 179 F CA -0.321 57.603 58.000 -0.127 0.000 1.022 179 F CB 1.072 40.007 39.000 -0.109 0.000 1.128 179 F HN 0.355 nan 8.300 nan 0.000 0.466 180 F N 2.465 122.508 119.950 0.155 0.000 2.453 180 F HA 0.334 4.861 4.527 0.001 0.000 0.358 180 F C -0.547 175.315 175.800 0.104 0.000 1.129 180 F CA -0.836 57.219 58.000 0.091 0.000 1.200 180 F CB 0.747 39.759 39.000 0.020 0.000 1.431 180 F HN 0.275 nan 8.300 nan 0.000 0.503 181 C N 2.897 122.337 119.300 0.233 0.000 2.225 181 C HA 0.409 4.870 4.460 0.001 0.000 0.328 181 C C 0.106 175.262 174.990 0.276 0.000 1.187 181 C CA -0.852 58.275 59.018 0.182 0.000 1.665 181 C CB -1.800 26.086 27.740 0.243 0.000 2.253 181 C HN 0.783 nan 8.230 nan 0.000 0.497 182 F N 2.817 122.883 119.950 0.194 0.000 2.797 182 F HA -0.145 4.383 4.527 0.002 0.000 0.273 182 F C -1.424 174.467 175.800 0.153 0.000 1.020 182 F CA -0.272 57.827 58.000 0.164 0.000 0.961 182 F CB -1.483 37.594 39.000 0.129 0.000 1.020 182 F HN 0.463 nan 8.300 nan 0.000 0.840 183 P HA 0.056 nan 4.420 nan 0.000 0.275 183 P C 0.061 177.470 177.300 0.182 0.000 1.228 183 P CA -0.153 63.083 63.100 0.227 0.000 0.786 183 P CB 0.904 32.748 31.700 0.240 0.000 0.927 184 D N 2.728 123.210 120.400 0.137 0.000 2.417 184 D HA 0.160 4.801 4.640 0.001 0.000 0.250 184 D C -1.606 174.724 176.300 0.048 0.000 1.166 184 D CA -0.326 53.730 54.000 0.092 0.000 0.881 184 D CB 0.547 41.387 40.800 0.067 0.000 1.164 184 D HN 0.301 nan 8.370 nan 0.000 0.467 193 K N 1.369 121.843 120.400 0.124 0.000 1.965 193 K HA -0.021 4.300 4.320 0.001 0.000 0.214 193 K C 1.962 178.603 176.600 0.069 0.000 1.046 193 K CA 1.694 58.025 56.287 0.074 0.000 0.944 193 K CB 0.207 32.741 32.500 0.057 0.000 0.726 193 K HN 0.361 nan 8.250 nan 0.000 0.441 194 A N 0.972 123.834 122.820 0.069 0.000 1.898 194 A HA -0.094 4.226 4.320 0.001 0.000 0.216 194 A C 0.581 178.192 177.584 0.045 0.000 1.181 194 A CA 1.354 53.423 52.037 0.054 0.000 0.620 194 A CB -0.210 18.828 19.000 0.063 0.000 0.819 194 A HN 0.531 nan 8.150 nan 0.000 0.442 195 R N -2.038 118.489 120.500 0.045 0.000 2.690 195 R HA 0.522 4.863 4.340 0.001 0.000 0.269 195 R C -1.124 175.164 176.300 -0.020 0.000 1.037 195 R CA -0.778 55.333 56.100 0.018 0.000 0.877 195 R CB 0.001 30.302 30.300 0.003 0.000 1.255 195 R HN -0.047 nan 8.270 nan 0.000 0.467 196 I N 2.466 123.027 120.570 -0.015 0.000 2.696 196 I HA 0.188 4.359 4.170 0.001 0.000 0.284 196 I C 0.675 176.613 176.117 -0.297 0.000 1.129 196 I CA -0.350 60.909 61.300 -0.068 0.000 1.410 196 I CB 0.105 38.145 38.000 0.068 0.000 1.399 196 I HN 0.580 nan 8.210 nan 0.000 0.579 197 I N 5.241 125.410 120.570 -0.668 0.000 2.496 197 I HA 0.195 4.366 4.170 0.001 0.000 0.285 197 I C 0.409 176.454 176.117 -0.120 0.000 1.080 197 I CA 0.502 61.581 61.300 -0.369 0.000 1.404 197 I CB 0.719 38.539 38.000 -0.300 0.000 1.403 197 I HN 0.657 nan 8.210 nan 0.000 0.539 198 T N 3.733 118.213 114.554 -0.123 0.000 2.762 198 T HA 0.166 4.517 4.350 0.001 0.000 0.301 198 T C 0.797 175.441 174.700 -0.093 0.000 1.299 198 T CA -0.709 61.340 62.100 -0.086 0.000 1.005 198 T CB 1.434 70.279 68.868 -0.037 0.000 1.377 198 T HN 0.455 nan 8.240 nan 0.000 0.504 199 N N 0.757 119.444 118.700 -0.021 0.000 2.192 199 N HA -0.125 4.616 4.740 0.001 0.000 0.188 199 N C 1.737 177.306 175.510 0.098 0.000 1.013 199 N CA 1.682 54.779 53.050 0.079 0.000 0.863 199 N CB -0.340 38.209 38.487 0.104 0.000 0.990 199 N HN 0.552 nan 8.380 nan 0.000 0.430 200 T N 2.171 116.742 114.554 0.028 0.000 2.759 200 T HA -0.109 4.242 4.350 0.001 0.000 0.269 200 T C 1.947 176.623 174.700 -0.039 0.000 1.042 200 T CA 0.462 62.574 62.100 0.020 0.000 1.140 200 T CB -0.134 68.734 68.868 0.001 0.000 0.864 200 T HN 0.225 nan 8.240 nan 0.000 0.455 201 L N 0.487 121.629 121.223 -0.135 0.000 2.027 201 L HA -0.008 4.333 4.340 0.001 0.000 0.206 201 L C 2.309 178.856 176.870 -0.537 0.000 1.074 201 L CA 1.508 56.148 54.840 -0.333 0.000 0.745 201 L CB -0.387 41.464 42.059 -0.347 0.000 0.898 201 L HN 0.322 nan 8.230 nan 0.000 0.433 202 L N -1.003 120.027 121.223 -0.322 0.000 2.131 202 L HA -0.199 4.142 4.340 0.001 0.000 0.210 202 L C 2.574 179.410 176.870 -0.056 0.000 1.092 202 L CA 0.869 55.576 54.840 -0.222 0.000 0.759 202 L CB -0.378 41.544 42.059 -0.228 0.000 0.903 202 L HN 0.211 nan 8.230 nan 0.000 0.435 203 S N -0.391 115.362 115.700 0.089 0.000 2.383 203 S HA -0.153 4.318 4.470 0.001 0.000 0.227 203 S C 1.789 176.531 174.600 0.236 0.000 1.026 203 S CA 1.049 59.466 58.200 0.362 0.000 0.981 203 S CB -0.045 63.395 63.200 0.400 0.000 0.818 203 S HN 0.461 nan 8.310 nan 0.000 0.472 204 E N 0.000 120.231 120.200 0.050 0.000 2.106 204 E HA -0.108 4.242 4.350 0.001 0.000 0.192 204 E C 1.569 178.297 176.600 0.214 0.000 0.984 204 E CA 1.041 57.457 56.400 0.026 0.000 0.806 204 E CB -0.206 29.421 29.700 -0.122 0.000 0.750 204 E HN 0.660 nan 8.360 nan 0.000 0.458 205 Y N 0.483 120.887 120.300 0.175 0.000 2.145 205 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 205 Y C 2.607 178.654 175.900 0.244 0.000 1.145 205 Y CA 0.191 58.418 58.100 0.212 0.000 1.148 205 Y CB -0.124 38.445 38.460 0.182 0.000 0.981 205 Y HN 0.101 nan 8.280 nan 0.000 0.507 206 A N -0.267 122.793 122.820 0.400 0.000 1.933 206 A HA -0.276 4.045 4.320 0.001 0.000 0.218 206 A C 1.937 179.614 177.584 0.155 0.000 1.175 206 A CA 1.605 53.723 52.037 0.134 0.000 0.628 206 A CB -1.271 17.648 19.000 -0.135 0.000 0.814 206 A HN 0.629 nan 8.150 nan 0.000 0.444 207 Y N 0.888 121.272 120.300 0.141 0.000 2.181 207 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 207 Y C 2.338 178.295 175.900 0.096 0.000 1.146 207 Y CA 2.207 60.377 58.100 0.117 0.000 1.164 207 Y CB -0.075 38.442 38.460 0.095 0.000 0.982 207 Y HN 0.217 nan 8.280 nan 0.000 0.515 208 V N -1.514 118.532 119.914 0.220 0.000 3.541 208 V HA 0.109 4.230 4.120 0.001 0.000 0.267 208 V C 0.585 176.686 176.094 0.011 0.000 1.213 208 V CA 0.242 62.625 62.300 0.139 0.000 1.149 208 V CB -0.563 31.449 31.823 0.315 0.000 0.822 208 V HN 0.185 nan 8.190 nan 0.000 0.462 209 L N 2.939 124.173 121.223 0.019 0.000 2.272 209 L HA 0.427 4.768 4.340 0.001 0.000 0.289 209 L C 0.571 177.398 176.870 -0.071 0.000 1.032 209 L CA -0.745 54.082 54.840 -0.022 0.000 0.810 209 L CB 1.541 43.633 42.059 0.055 0.000 1.205 209 L HN 0.433 nan 8.230 nan 0.000 0.422 210 K N 3.789 124.138 120.400 -0.086 0.000 2.469 210 K HA 0.043 4.364 4.320 0.001 0.000 0.274 210 K C -0.416 176.128 176.600 -0.092 0.000 0.983 210 K CA -0.256 55.977 56.287 -0.090 0.000 0.974 210 K CB 0.510 32.963 32.500 -0.079 0.000 0.913 210 K HN 0.479 nan 8.250 nan 0.000 0.493 211 E N 0.873 121.014 120.200 -0.098 0.000 2.480 211 E HA 0.012 4.362 4.350 0.001 0.000 0.258 211 E C 0.770 177.324 176.600 -0.078 0.000 0.984 211 E CA 0.726 57.066 56.400 -0.101 0.000 0.930 211 E CB 0.232 29.875 29.700 -0.096 0.000 0.936 211 E HN 0.930 nan 8.360 nan 0.000 0.466 212 G N 2.691 111.443 108.800 -0.080 0.000 2.195 212 G HA2 -0.250 3.711 3.960 0.001 0.000 0.246 212 G HA3 -0.250 3.711 3.960 0.001 0.000 0.246 212 G C 0.616 175.487 174.900 -0.049 0.000 0.984 212 G CA -0.297 44.769 45.100 -0.057 0.000 0.633 212 G HN 0.816 nan 8.290 nan 0.000 0.525 213 G N -0.932 107.832 108.800 -0.059 0.000 2.634 213 G HA2 0.614 4.575 3.960 0.001 0.000 0.255 213 G HA3 0.614 4.575 3.960 0.001 0.000 0.255 213 G C 0.015 174.866 174.900 -0.081 0.000 1.205 213 G CA 0.493 45.562 45.100 -0.052 0.000 0.884 213 G HN 1.539 nan 8.290 nan 0.000 0.549 214 V N 0.198 120.035 119.914 -0.128 0.000 2.735 214 V HA 0.660 4.781 4.120 0.001 0.000 0.310 214 V C -0.637 175.233 176.094 -0.374 0.000 1.061 214 V CA -0.791 61.316 62.300 -0.321 0.000 0.913 214 V CB 2.006 33.472 31.823 -0.595 0.000 1.005 214 V HN 0.552 nan 8.190 nan 0.000 0.428 215 V N 7.323 127.051 119.914 -0.310 0.000 2.407 215 V HA 0.483 4.604 4.120 0.001 0.000 0.278 215 V C -0.843 175.038 176.094 -0.355 0.000 1.037 215 V CA -0.243 61.926 62.300 -0.219 0.000 0.900 215 V CB 1.110 32.830 31.823 -0.173 0.000 0.983 215 V HN 0.856 nan 8.190 nan 0.000 0.459 216 Y N 2.436 122.620 120.300 -0.195 0.000 2.341 216 Y HA 0.620 5.171 4.550 0.001 0.000 0.337 216 Y C 0.588 176.531 175.900 0.072 0.000 1.014 216 Y CA -0.550 57.470 58.100 -0.134 0.000 1.111 216 Y CB 2.058 40.278 38.460 -0.400 0.000 1.194 216 Y HN 0.473 nan 8.280 nan 0.000 0.462 217 T N 5.255 119.950 114.554 0.235 0.000 2.928 217 T HA 0.647 4.998 4.350 0.001 0.000 0.296 217 T C -1.435 173.361 174.700 0.159 0.000 1.000 217 T CA -0.542 61.675 62.100 0.195 0.000 0.989 217 T CB 0.724 69.663 68.868 0.119 0.000 1.005 217 T HN 0.614 nan 8.240 nan 0.000 0.442 218 I N 2.761 123.363 120.570 0.053 0.000 2.752 218 I HA 0.720 4.891 4.170 0.001 0.000 0.295 218 I C -1.193 174.705 176.117 -0.365 0.000 1.219 218 I CA -0.144 61.081 61.300 -0.124 0.000 1.030 218 I CB 2.280 40.129 38.000 -0.252 0.000 1.259 218 I HN 0.660 nan 8.210 nan 0.000 0.423 219 T N 3.387 117.834 114.554 -0.179 0.000 2.840 219 T HA 0.237 4.588 4.350 0.001 0.000 0.317 219 T C -0.460 174.435 174.700 0.326 0.000 1.401 219 T CA -0.407 61.692 62.100 -0.001 0.000 1.028 219 T CB 1.315 70.302 68.868 0.199 0.000 1.317 219 T HN 0.749 nan 8.240 nan 0.000 0.495 220 D N 1.535 122.228 120.400 0.487 0.000 2.339 220 D HA 0.086 4.727 4.640 0.001 0.000 0.217 220 D C 0.466 177.076 176.300 0.516 0.000 1.050 220 D CA 0.179 54.453 54.000 0.456 0.000 0.856 220 D CB 0.097 41.110 40.800 0.356 0.000 0.922 220 D HN 0.269 nan 8.370 nan 0.000 0.518 221 V N 1.888 122.046 119.914 0.405 0.000 2.304 221 V HA 0.100 4.221 4.120 0.001 0.000 0.269 221 V C 1.619 177.755 176.094 0.071 0.000 1.036 221 V CA -0.725 61.716 62.300 0.235 0.000 0.840 221 V CB 1.018 32.942 31.823 0.168 0.000 1.036 221 V HN -0.008 nan 8.190 nan 0.000 0.466 222 K N 2.897 123.216 120.400 -0.136 0.000 2.074 222 K HA -0.239 4.082 4.320 0.001 0.000 0.209 222 K C 1.275 177.754 176.600 -0.200 0.000 1.048 222 K CA 2.362 58.291 56.287 -0.597 0.000 0.926 222 K CB 0.131 32.332 32.500 -0.500 0.000 0.713 222 K HN 0.707 nan 8.250 nan 0.000 0.444 223 D N 0.300 120.668 120.400 -0.054 0.000 2.144 223 D HA -0.142 4.499 4.640 0.001 0.000 0.200 223 D C 1.670 178.022 176.300 0.088 0.000 0.978 223 D CA 0.695 54.706 54.000 0.018 0.000 0.833 223 D CB -0.035 40.773 40.800 0.014 0.000 0.961 223 D HN 0.136 nan 8.370 nan 0.000 0.470 224 L N -0.164 121.114 121.223 0.090 0.000 2.072 224 L HA -0.091 4.250 4.340 0.001 0.000 0.205 224 L C 2.101 179.105 176.870 0.223 0.000 1.079 224 L CA 1.779 56.712 54.840 0.155 0.000 0.752 224 L CB -0.704 41.431 42.059 0.126 0.000 0.906 224 L HN 0.107 nan 8.230 nan 0.000 0.436 225 H N -0.270 118.831 119.070 0.051 0.000 2.319 225 H HA -0.167 4.390 4.556 0.002 0.000 0.299 225 H C 1.999 177.348 175.328 0.036 0.000 1.092 225 H CA 2.385 58.450 56.048 0.027 0.000 1.302 225 H CB 0.049 29.744 29.762 -0.112 0.000 1.373 225 H HN 0.524 nan 8.280 nan 0.000 0.497 226 E N -1.089 119.127 120.200 0.025 0.000 2.208 226 E HA -0.162 4.189 4.350 0.001 0.000 0.193 226 E C 1.752 178.368 176.600 0.026 0.000 0.988 226 E CA 0.682 57.073 56.400 -0.016 0.000 0.828 226 E CB -0.218 29.505 29.700 0.039 0.000 0.763 226 E HN 0.638 nan 8.360 nan 0.000 0.478 227 W N 1.242 122.513 121.300 -0.049 0.000 2.407 227 W HA -0.085 4.575 4.660 0.002 0.000 0.305 227 W C 1.971 178.528 176.519 0.063 0.000 1.196 227 W CA 1.217 58.582 57.345 0.033 0.000 1.311 227 W CB -0.063 29.436 29.460 0.065 0.000 1.135 227 W HN -0.096 nan 8.180 nan 0.000 0.514 228 M N -0.113 119.538 119.600 0.084 0.000 2.080 228 M HA -0.259 4.222 4.480 0.001 0.000 0.260 228 M C 1.878 177.967 176.300 -0.353 0.000 1.068 228 M CA 2.012 57.179 55.300 -0.222 0.000 1.109 228 M CB -1.076 31.474 32.600 -0.084 0.000 1.342 228 M HN -0.126 nan 8.290 nan 0.000 0.405 229 V N 0.660 120.412 119.914 -0.270 0.000 2.332 229 V HA -0.321 3.800 4.120 0.001 0.000 0.248 229 V C 2.345 178.304 176.094 -0.225 0.000 1.055 229 V CA 2.136 64.325 62.300 -0.185 0.000 1.038 229 V CB -0.818 30.895 31.823 -0.184 0.000 0.651 229 V HN 0.489 nan 8.190 nan 0.000 0.450 230 K N -0.442 119.785 120.400 -0.289 0.000 2.032 230 K HA -0.256 4.065 4.320 0.001 0.000 0.209 230 K C 2.082 178.379 176.600 -0.504 0.000 1.048 230 K CA 2.323 58.381 56.287 -0.382 0.000 0.927 230 K CB -0.247 31.965 32.500 -0.480 0.000 0.712 230 K HN 0.640 nan 8.250 nan 0.000 0.441 231 H N -0.121 118.648 119.070 -0.501 0.000 2.436 231 H HA 0.053 4.610 4.556 0.001 0.000 0.294 231 H C 1.908 176.971 175.328 -0.442 0.000 1.048 231 H CA 1.200 56.955 56.048 -0.489 0.000 1.353 231 H CB 0.114 29.453 29.762 -0.706 0.000 1.414 231 H HN 0.083 nan 8.280 nan 0.000 0.536 232 L N 0.834 121.733 121.223 -0.540 0.000 2.046 232 L HA -0.173 4.168 4.340 0.001 0.000 0.208 232 L C 2.452 179.005 176.870 -0.528 0.000 1.077 232 L CA 1.684 56.007 54.840 -0.862 0.000 0.747 232 L CB -0.325 40.637 42.059 -1.828 0.000 0.896 232 L HN 0.527 nan 8.230 nan 0.000 0.432 233 E N -0.103 119.922 120.200 -0.292 0.000 2.208 233 E HA -0.225 4.126 4.350 0.001 0.000 0.193 233 E C 1.713 178.302 176.600 -0.018 0.000 0.988 233 E CA 0.921 57.333 56.400 0.020 0.000 0.828 233 E CB -0.206 29.557 29.700 0.105 0.000 0.763 233 E HN 0.535 nan 8.360 nan 0.000 0.478 234 E N 0.537 120.683 120.200 -0.090 0.000 2.072 234 E HA -0.113 4.238 4.350 0.001 0.000 0.191 234 E C 0.769 177.349 176.600 -0.034 0.000 0.985 234 E CA 0.439 56.792 56.400 -0.079 0.000 0.801 234 E CB -0.114 29.509 29.700 -0.128 0.000 0.750 234 E HN 0.288 nan 8.360 nan 0.000 0.452 235 H N 0.833 119.864 119.070 -0.065 0.000 2.964 235 H HA -0.014 4.543 4.556 0.001 0.000 0.328 235 H C -1.841 173.476 175.328 -0.019 0.000 1.030 235 H CA -1.219 54.824 56.048 -0.008 0.000 1.445 235 H CB 1.224 31.054 29.762 0.115 0.000 1.449 235 H HN -0.041 nan 8.280 nan 0.000 0.581 236 P HA -0.043 nan 4.420 nan 0.000 0.241 236 P C 0.813 178.159 177.300 0.077 0.000 1.191 236 P CA 0.303 63.331 63.100 -0.120 0.000 0.771 236 P CB 0.437 31.834 31.700 -0.504 0.000 0.929 237 L N -1.926 119.381 121.223 0.141 0.000 2.667 237 L HA 0.331 4.672 4.340 0.001 0.000 0.232 237 L C 0.073 176.659 176.870 -0.473 0.000 1.138 237 L CA -0.056 54.681 54.840 -0.170 0.000 0.921 237 L CB -0.913 40.911 42.059 -0.393 0.000 1.180 237 L HN -0.156 nan 8.230 nan 0.000 0.487 238 F N -0.816 119.182 119.950 0.080 0.000 2.540 238 F HA 0.530 5.058 4.527 0.002 0.000 0.317 238 F C 0.197 176.104 175.800 0.178 0.000 1.104 238 F CA -0.880 57.149 58.000 0.048 0.000 0.913 238 F CB 2.100 41.010 39.000 -0.149 0.000 1.170 238 F HN -0.222 nan 8.300 nan 0.000 0.450 239 E N 2.745 123.190 120.200 0.408 0.000 2.256 239 E HA 0.325 4.675 4.350 0.001 0.000 0.268 239 E C -1.008 175.580 176.600 -0.019 0.000 0.877 239 E CA -0.746 55.780 56.400 0.210 0.000 0.757 239 E CB 1.408 31.127 29.700 0.033 0.000 1.183 239 E HN 0.452 nan 8.360 nan 0.000 0.418 240 R N 4.100 124.426 120.500 -0.289 0.000 2.491 240 R HA 0.282 4.622 4.340 0.001 0.000 0.283 240 R C -0.299 175.668 176.300 -0.555 0.000 1.072 240 R CA -0.265 55.284 56.100 -0.918 0.000 1.048 240 R CB 0.391 30.149 30.300 -0.903 0.000 0.983 240 R HN 0.612 nan 8.270 nan 0.000 0.450 241 L N 2.198 123.036 121.223 -0.641 0.000 2.399 241 L HA 0.183 4.523 4.340 0.001 0.000 0.266 241 L C 0.926 177.640 176.870 -0.259 0.000 1.114 241 L CA -0.257 54.272 54.840 -0.518 0.000 0.804 241 L CB 1.442 42.956 42.059 -0.908 0.000 1.146 241 L HN 0.737 nan 8.230 nan 0.000 0.451 242 S N 0.903 116.553 115.700 -0.083 0.000 2.624 242 S HA 0.197 4.668 4.470 0.001 0.000 0.263 242 S C 0.807 175.461 174.600 0.090 0.000 1.287 242 S CA -0.652 57.554 58.200 0.009 0.000 0.990 242 S CB 0.975 64.205 63.200 0.050 0.000 0.950 242 S HN 0.614 nan 8.310 nan 0.000 0.561 243 K N 0.743 121.185 120.400 0.070 0.000 2.063 243 K HA -0.147 4.173 4.320 0.001 0.000 0.208 243 K C 2.107 178.774 176.600 0.111 0.000 1.048 243 K CA 1.732 58.072 56.287 0.088 0.000 0.928 243 K CB -0.293 32.243 32.500 0.060 0.000 0.713 243 K HN 0.685 nan 8.250 nan 0.000 0.442 244 E N 0.136 120.398 120.200 0.104 0.000 2.085 244 E HA -0.218 4.133 4.350 0.001 0.000 0.194 244 E C 1.798 178.471 176.600 0.121 0.000 0.994 244 E CA 1.180 57.634 56.400 0.091 0.000 0.801 244 E CB -0.136 29.610 29.700 0.077 0.000 0.743 244 E HN 0.394 nan 8.360 nan 0.000 0.453 245 W N 1.912 123.209 121.300 -0.005 0.000 2.333 245 W HA -0.218 4.443 4.660 0.001 0.000 0.316 245 W C 1.964 178.496 176.519 0.021 0.000 1.215 245 W CA 1.909 59.254 57.345 0.000 0.000 1.278 245 W CB -0.001 29.444 29.460 -0.025 0.000 1.154 245 W HN 0.052 nan 8.180 nan 0.000 0.486 246 E N -0.173 120.290 120.200 0.438 0.000 2.070 246 E HA -0.296 4.055 4.350 0.001 0.000 0.197 246 E C 1.809 178.470 176.600 0.101 0.000 1.004 246 E CA 1.933 58.520 56.400 0.312 0.000 0.805 246 E CB -0.499 29.349 29.700 0.248 0.000 0.744 246 E HN 0.491 nan 8.360 nan 0.000 0.451 247 E N 0.301 120.541 120.200 0.066 0.000 2.268 247 E HA -0.075 4.276 4.350 0.001 0.000 0.195 247 E C 1.201 177.782 176.600 -0.031 0.000 0.995 247 E CA 0.447 56.861 56.400 0.023 0.000 0.836 247 E CB 0.073 29.788 29.700 0.026 0.000 0.763 247 E HN 0.190 nan 8.360 nan 0.000 0.491 248 N N 0.967 119.608 118.700 -0.098 0.000 2.203 248 N HA -0.003 4.738 4.740 0.001 0.000 0.207 248 N C -0.771 174.593 175.510 -0.242 0.000 1.130 248 N CA 0.122 53.080 53.050 -0.153 0.000 0.861 248 N CB 0.587 38.976 38.487 -0.164 0.000 1.005 248 N HN 0.073 nan 8.380 nan 0.000 0.507 249 D N 0.397 120.643 120.400 -0.257 0.000 2.233 249 D HA 0.082 4.723 4.640 0.001 0.000 0.240 249 D C 1.067 177.330 176.300 -0.062 0.000 1.074 249 D CA -0.334 53.493 54.000 -0.288 0.000 0.838 249 D CB 1.611 42.129 40.800 -0.470 0.000 1.124 249 D HN -0.182 nan 8.370 nan 0.000 0.475 250 E N 2.179 122.366 120.200 -0.022 0.000 2.204 250 E HA -0.118 4.233 4.350 0.001 0.000 0.194 250 E C 1.212 177.879 176.600 0.112 0.000 0.989 250 E CA 1.123 57.545 56.400 0.036 0.000 0.824 250 E CB -0.160 29.549 29.700 0.015 0.000 0.756 250 E HN 0.633 nan 8.360 nan 0.000 0.477 251 C N -0.962 118.441 119.300 0.172 0.000 2.457 251 C HA 0.012 4.473 4.460 0.001 0.000 0.278 251 C C 2.574 177.666 174.990 0.170 0.000 1.309 251 C CA 0.484 59.600 59.018 0.163 0.000 1.735 251 C CB -0.727 27.014 27.740 0.002 0.000 1.992 251 C HN 0.278 nan 8.230 nan 0.000 0.493 252 V N 1.284 121.332 119.914 0.224 0.000 2.295 252 V HA -0.250 3.871 4.120 0.001 0.000 0.246 252 V C 2.454 178.640 176.094 0.154 0.000 1.049 252 V CA 1.845 64.288 62.300 0.239 0.000 1.024 252 V CB -0.652 31.319 31.823 0.246 0.000 0.648 252 V HN 0.564 nan 8.190 nan 0.000 0.447 253 K N -0.157 120.307 120.400 0.107 0.000 2.001 253 K HA -0.189 4.132 4.320 0.001 0.000 0.214 253 K C 2.093 178.739 176.600 0.076 0.000 1.050 253 K CA 2.056 58.388 56.287 0.075 0.000 0.934 253 K CB -0.458 32.069 32.500 0.045 0.000 0.718 253 K HN 0.348 nan 8.250 nan 0.000 0.443 254 I N 1.215 121.828 120.570 0.071 0.000 2.151 254 I HA -0.347 3.824 4.170 0.001 0.000 0.243 254 I C 2.717 178.869 176.117 0.058 0.000 1.080 254 I CA 1.353 62.684 61.300 0.052 0.000 1.339 254 I CB -0.200 37.823 38.000 0.038 0.000 1.039 254 I HN 0.325 nan 8.210 nan 0.000 0.409 255 M N 0.321 119.971 119.600 0.083 0.000 2.279 255 M HA -0.214 4.267 4.480 0.001 0.000 0.264 255 M C 2.317 178.719 176.300 0.171 0.000 1.062 255 M CA 1.652 57.023 55.300 0.118 0.000 1.099 255 M CB -0.172 32.560 32.600 0.219 0.000 1.394 255 M HN 0.111 nan 8.290 nan 0.000 0.426 256 R N -0.056 120.537 120.500 0.155 0.000 2.148 256 R HA -0.067 4.273 4.340 0.001 0.000 0.227 256 R C 0.550 176.976 176.300 0.210 0.000 1.103 256 R CA 1.201 57.408 56.100 0.178 0.000 0.983 256 R CB -0.071 30.303 30.300 0.124 0.000 0.874 256 R HN 0.411 nan 8.270 nan 0.000 0.451 257 N N -1.846 116.944 118.700 0.149 0.000 2.286 257 N HA 0.151 4.892 4.740 0.001 0.000 0.245 257 N C 0.039 175.596 175.510 0.078 0.000 1.363 257 N CA 0.130 53.245 53.050 0.108 0.000 0.822 257 N CB 0.920 39.448 38.487 0.069 0.000 1.345 257 N HN 0.061 nan 8.380 nan 0.000 0.494 258 A N -0.561 122.313 122.820 0.090 0.000 2.067 258 A HA 0.081 4.402 4.320 0.001 0.000 0.217 258 A C 1.092 178.713 177.584 0.061 0.000 1.156 258 A CA 1.285 53.358 52.037 0.060 0.000 0.683 258 A CB -0.385 18.637 19.000 0.036 0.000 0.808 258 A HN 0.344 nan 8.150 nan 0.000 0.455 259 T N -3.670 110.933 114.554 0.082 0.000 2.918 259 T HA 0.425 4.776 4.350 0.001 0.000 0.286 259 T C 0.549 175.253 174.700 0.006 0.000 1.026 259 T CA -0.277 61.866 62.100 0.071 0.000 1.031 259 T CB 1.438 70.384 68.868 0.130 0.000 1.046 259 T HN 0.319 nan 8.240 nan 0.000 0.479 260 E N 1.195 121.408 120.200 0.022 0.000 2.086 260 E HA -0.226 4.125 4.350 0.001 0.000 0.200 260 E C 1.764 178.306 176.600 -0.097 0.000 1.012 260 E CA 1.685 58.074 56.400 -0.017 0.000 0.812 260 E CB -0.027 29.693 29.700 0.034 0.000 0.743 260 E HN 0.778 nan 8.360 nan 0.000 0.453 261 E N 0.093 120.206 120.200 -0.146 0.000 2.150 261 E HA -0.114 4.237 4.350 0.001 0.000 0.193 261 E C 2.217 178.401 176.600 -0.693 0.000 0.985 261 E CA 0.896 57.087 56.400 -0.348 0.000 0.814 261 E CB -0.160 29.345 29.700 -0.324 0.000 0.752 261 E HN 0.342 nan 8.360 nan 0.000 0.466 262 G N 1.705 110.110 108.800 -0.658 0.000 2.403 262 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 262 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 262 G C 1.510 176.298 174.900 -0.187 0.000 1.154 262 G CA 0.260 45.056 45.100 -0.506 0.000 0.784 262 G HN 0.127 nan 8.290 nan 0.000 0.538 263 K N 0.452 120.777 120.400 -0.125 0.000 2.217 263 K HA 0.041 4.362 4.320 0.001 0.000 0.202 263 K C 2.405 178.954 176.600 -0.084 0.000 1.051 263 K CA 0.753 56.998 56.287 -0.070 0.000 0.952 263 K CB -0.023 32.450 32.500 -0.045 0.000 0.736 263 K HN 0.187 nan 8.250 nan 0.000 0.453 264 K N 0.801 121.126 120.400 -0.124 0.000 1.985 264 K HA -0.143 4.178 4.320 0.001 0.000 0.210 264 K C 2.170 178.715 176.600 -0.090 0.000 1.047 264 K CA 1.497 57.722 56.287 -0.104 0.000 0.932 264 K CB -0.464 31.962 32.500 -0.124 0.000 0.716 264 K HN 0.013 nan 8.250 nan 0.000 0.439 265 V N 2.634 122.470 119.914 -0.130 0.000 2.332 265 V HA -0.296 3.825 4.120 0.001 0.000 0.248 265 V C 2.201 178.279 176.094 -0.027 0.000 1.055 265 V CA 2.443 64.704 62.300 -0.065 0.000 1.038 265 V CB -0.476 31.321 31.823 -0.043 0.000 0.651 265 V HN 0.493 nan 8.190 nan 0.000 0.450 266 E N -0.209 119.975 120.200 -0.026 0.000 2.153 266 E HA -0.303 4.048 4.350 0.001 0.000 0.194 266 E C 2.310 178.901 176.600 -0.015 0.000 0.988 266 E CA 1.439 57.832 56.400 -0.012 0.000 0.811 266 E CB -0.519 29.178 29.700 -0.004 0.000 0.746 266 E HN 0.583 nan 8.360 nan 0.000 0.466 267 R N 0.731 121.217 120.500 -0.023 0.000 2.081 267 R HA -0.017 4.324 4.340 0.001 0.000 0.235 267 R C 1.755 178.047 176.300 -0.014 0.000 1.131 267 R CA 1.392 57.480 56.100 -0.019 0.000 0.960 267 R CB 0.107 30.391 30.300 -0.026 0.000 0.856 267 R HN 0.010 nan 8.270 nan 0.000 0.436 268 K N 0.831 121.222 120.400 -0.014 0.000 2.551 268 K HA -0.004 4.317 4.320 0.001 0.000 0.192 268 K C 0.129 176.730 176.600 0.001 0.000 1.027 268 K CA 0.423 56.708 56.287 -0.005 0.000 1.059 268 K CB 0.235 32.734 32.500 -0.001 0.000 0.831 268 K HN 0.202 nan 8.250 nan 0.000 0.508 269 K N -1.175 119.223 120.400 -0.003 0.000 3.349 269 K HA -0.164 4.156 4.320 0.001 0.000 0.310 269 K C 0.737 177.335 176.600 -0.003 0.000 1.267 269 K CA 0.731 57.017 56.287 -0.003 0.000 0.920 269 K CB -2.072 30.429 32.500 0.001 0.000 1.240 269 K HN 0.399 nan 8.250 nan 0.000 0.453 270 G N 0.920 109.721 108.800 0.002 0.000 2.667 270 G HA2 0.249 4.209 3.960 0.001 0.000 0.250 270 G HA3 0.249 4.209 3.960 0.001 0.000 0.250 270 G C -0.219 174.658 174.900 -0.039 0.000 1.212 270 G CA -0.379 44.726 45.100 0.007 0.000 0.874 270 G HN 0.126 nan 8.290 nan 0.000 0.561 271 D N -0.246 120.095 120.400 -0.098 0.000 2.193 271 D HA 0.336 4.977 4.640 0.001 0.000 0.249 271 D C -0.153 175.892 176.300 -0.424 0.000 1.034 271 D CA -0.029 53.776 54.000 -0.325 0.000 0.902 271 D CB 1.863 42.341 40.800 -0.538 0.000 1.182 271 D HN 0.202 nan 8.370 nan 0.000 0.436 272 K N 1.597 121.730 120.400 -0.445 0.000 2.449 272 K HA 0.305 4.626 4.320 0.001 0.000 0.257 272 K C -0.779 175.585 176.600 -0.394 0.000 0.989 272 K CA -0.574 55.558 56.287 -0.258 0.000 0.916 272 K CB 0.870 33.363 32.500 -0.012 0.000 1.136 272 K HN 0.224 nan 8.250 nan 0.000 0.439 273 F N 2.318 122.231 119.950 -0.063 0.000 2.390 273 F HA 0.200 4.728 4.527 0.001 0.000 0.361 273 F C 0.459 176.246 175.800 -0.022 0.000 1.124 273 F CA -0.925 56.939 58.000 -0.226 0.000 1.149 273 F CB 0.777 39.419 39.000 -0.596 0.000 1.160 273 F HN 0.053 nan 8.300 nan 0.000 0.501 274 V N 3.017 123.037 119.914 0.177 0.000 2.612 274 V HA 0.879 5.000 4.120 0.001 0.000 0.301 274 V C -0.131 176.151 176.094 0.313 0.000 1.046 274 V CA -0.784 61.648 62.300 0.219 0.000 0.946 274 V CB 1.587 33.503 31.823 0.155 0.000 1.003 274 V HN 0.865 nan 8.190 nan 0.000 0.459 275 A N 3.115 126.079 122.820 0.240 0.000 2.513 275 A HA 0.712 5.033 4.320 0.001 0.000 0.296 275 A C -1.092 176.516 177.584 0.041 0.000 1.052 275 A CA -0.399 51.713 52.037 0.125 0.000 0.714 275 A CB 1.326 20.410 19.000 0.139 0.000 1.279 275 A HN 0.799 nan 8.150 nan 0.000 0.397 276 C N 1.081 120.278 119.300 -0.172 0.000 2.563 276 C HA 0.888 5.349 4.460 0.001 0.000 0.314 276 C C -0.833 173.826 174.990 -0.550 0.000 1.199 276 C CA -0.621 58.232 59.018 -0.274 0.000 1.564 276 C CB 0.622 28.172 27.740 -0.315 0.000 2.173 276 C HN 0.697 nan 8.230 nan 0.000 0.485 277 F N 0.726 120.453 119.950 -0.371 0.000 2.551 277 F HA 0.508 5.035 4.527 0.001 0.000 0.316 277 F C 0.601 176.257 175.800 -0.240 0.000 1.089 277 F CA -0.315 57.530 58.000 -0.258 0.000 0.915 277 F CB 1.801 40.707 39.000 -0.157 0.000 1.186 277 F HN 0.447 nan 8.300 nan 0.000 0.456 278 T N 2.777 117.291 114.554 -0.065 0.000 2.889 278 T HA 0.264 4.615 4.350 0.001 0.000 0.291 278 T C 0.076 174.797 174.700 0.035 0.000 0.995 278 T CA -0.731 61.314 62.100 -0.092 0.000 1.092 278 T CB 0.944 69.701 68.868 -0.186 0.000 0.954 278 T HN 0.308 nan 8.240 nan 0.000 0.506 279 R N 3.425 123.894 120.500 -0.053 0.000 2.272 279 R HA 0.216 4.557 4.340 0.001 0.000 0.334 279 R C -0.275 175.890 176.300 -0.226 0.000 1.117 279 R CA -0.335 55.605 56.100 -0.267 0.000 0.966 279 R CB -0.666 29.505 30.300 -0.215 0.000 1.049 279 R HN 0.642 nan 8.270 nan 0.000 0.477 280 L N 6.585 127.667 121.223 -0.236 0.000 2.483 280 L HA 0.144 4.485 4.340 0.001 0.000 0.275 280 L C -1.499 175.273 176.870 -0.163 0.000 1.220 280 L CA -1.433 53.315 54.840 -0.155 0.000 0.833 280 L CB 0.252 42.247 42.059 -0.106 0.000 1.102 280 L HN 0.364 nan 8.230 nan 0.000 0.490 281 P HA 0.020 nan 4.420 nan 0.000 0.268 281 P C -0.661 176.543 177.300 -0.159 0.000 1.205 281 P CA -0.235 62.787 63.100 -0.130 0.000 0.771 281 P CB 0.418 32.052 31.700 -0.111 0.000 0.858 282 T N 5.097 119.562 114.554 -0.148 0.000 2.851 282 T HA 0.237 4.588 4.350 0.001 0.000 0.298 282 T C -1.958 172.608 174.700 -0.222 0.000 0.977 282 T CA -0.781 61.218 62.100 -0.168 0.000 1.126 282 T CB -0.658 68.172 68.868 -0.062 0.000 0.916 282 T HN 0.352 nan 8.240 nan 0.000 0.529 283 P HA 0.214 nan 4.420 nan 0.000 0.265 283 P C -0.636 176.550 177.300 -0.190 0.000 1.187 283 P CA -0.318 62.580 63.100 -0.337 0.000 0.766 283 P CB 0.285 31.662 31.700 -0.540 0.000 0.820 284 A N 2.513 125.252 122.820 -0.135 0.000 2.425 284 A HA 0.287 4.608 4.320 0.001 0.000 0.249 284 A C 0.837 178.381 177.584 -0.066 0.000 1.084 284 A CA -0.060 51.927 52.037 -0.084 0.000 0.781 284 A CB -0.433 18.526 19.000 -0.069 0.000 1.019 284 A HN 0.496 nan 8.150 nan 0.000 0.490 285 I N 1.550 122.094 120.570 -0.043 0.000 3.194 285 I HA 0.365 4.536 4.170 0.001 0.000 0.271 285 I C 0.867 176.968 176.117 -0.026 0.000 1.150 285 I CA -0.019 61.263 61.300 -0.029 0.000 1.440 285 I CB -1.012 36.980 38.000 -0.015 0.000 1.276 285 I HN 0.724 nan 8.210 nan 0.000 0.457 286 L N 0.000 121.208 121.223 -0.025 0.000 2.949 286 L HA 0.000 4.341 4.340 0.001 0.000 0.249 286 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 286 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502