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 3a2c_1_B DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SQVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTS XXXXXXXXXX XXXVAPEVLX XXXYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYSN XXXXXSPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLKED 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 47 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.346 175.328 0.030 0.000 0.993 47 H CA 0.000 56.062 56.048 0.024 0.000 1.023 47 H CB 0.000 29.775 29.762 0.021 0.000 1.292 48 V N 2.829 122.521 119.914 -0.370 0.000 2.483 48 V HA 0.553 4.673 4.120 0.000 0.000 0.295 48 V C -0.329 175.667 176.094 -0.164 0.000 1.035 48 V CA -0.352 61.845 62.300 -0.173 0.000 0.896 48 V CB 1.869 33.615 31.823 -0.128 0.000 0.986 48 V HN 0.534 nan 8.190 nan 0.000 0.447 49 K N 4.151 124.519 120.400 -0.054 0.000 2.375 49 K HA 0.608 4.928 4.320 0.000 0.000 0.249 49 K C -0.293 176.343 176.600 0.060 0.000 0.942 49 K CA -0.388 55.886 56.287 -0.023 0.000 0.806 49 K CB 1.936 34.415 32.500 -0.036 0.000 1.227 49 K HN 0.726 nan 8.250 nan 0.000 0.430 50 S N 2.001 117.760 115.700 0.098 0.000 2.558 50 S HA 0.194 4.664 4.470 0.000 0.000 0.288 50 S C 0.394 175.208 174.600 0.356 0.000 1.318 50 S CA 0.141 58.448 58.200 0.178 0.000 1.056 50 S CB -0.040 63.276 63.200 0.194 0.000 0.853 50 S HN 0.746 nan 8.310 nan 0.000 0.505 51 G N 2.298 111.236 108.800 0.230 0.000 2.528 51 G HA2 0.488 4.448 3.960 0.000 0.000 0.289 51 G HA3 0.488 4.448 3.960 0.000 0.000 0.289 51 G C -0.539 174.280 174.900 -0.136 0.000 1.192 51 G CA -0.919 44.313 45.100 0.220 0.000 0.921 51 G HN 0.890 nan 8.290 nan 0.000 0.512 52 L N 0.019 120.876 121.223 -0.610 0.000 2.360 52 L HA 0.350 4.690 4.340 0.000 0.000 0.276 52 L C 0.251 176.750 176.870 -0.618 0.000 1.121 52 L CA 0.043 54.141 54.840 -1.237 0.000 0.845 52 L CB 0.973 42.364 42.059 -1.114 0.000 1.143 52 L HN 0.545 nan 8.230 nan 0.000 0.452 53 Q N 6.259 125.697 119.800 -0.604 0.000 2.347 53 Q HA 0.368 4.708 4.340 0.000 0.000 0.265 53 Q C -1.343 174.446 176.000 -0.351 0.000 1.024 53 Q CA -0.529 55.057 55.803 -0.361 0.000 0.731 53 Q CB 0.993 29.567 28.738 -0.274 0.000 1.245 53 Q HN 0.795 nan 8.270 nan 0.000 0.472 54 I N 4.610 125.013 120.570 -0.278 0.000 2.363 54 I HA 0.135 4.305 4.170 0.000 0.000 0.292 54 I C 0.183 176.166 176.117 -0.223 0.000 1.075 54 I CA -0.212 60.935 61.300 -0.254 0.000 1.333 54 I CB 0.550 38.441 38.000 -0.182 0.000 1.415 54 I HN 0.384 nan 8.210 nan 0.000 0.502 55 K N 6.468 126.683 120.400 -0.309 0.000 2.484 55 K HA 0.029 4.349 4.320 0.000 0.000 0.280 55 K C 0.735 177.260 176.600 -0.125 0.000 1.013 55 K CA -0.190 55.931 56.287 -0.277 0.000 1.029 55 K CB 0.893 33.067 32.500 -0.544 0.000 0.902 55 K HN 0.380 nan 8.250 nan 0.000 0.481 56 K N 1.771 122.144 120.400 -0.046 0.000 2.379 56 K HA -0.010 4.310 4.320 0.000 0.000 0.194 56 K C 0.252 176.900 176.600 0.079 0.000 1.031 56 K CA 0.387 56.684 56.287 0.017 0.000 1.037 56 K CB -0.233 32.264 32.500 -0.004 0.000 0.824 56 K HN 0.721 nan 8.250 nan 0.000 0.516 57 N N 0.087 118.853 118.700 0.110 0.000 2.381 57 N HA 0.227 4.967 4.740 0.000 0.000 0.254 57 N C -0.417 175.208 175.510 0.191 0.000 1.264 57 N CA -0.437 52.692 53.050 0.132 0.000 0.942 57 N CB 0.464 39.018 38.487 0.112 0.000 1.190 57 N HN -0.104 nan 8.380 nan 0.000 0.495 58 A N 0.576 123.452 122.820 0.093 0.000 2.484 58 A HA 0.080 4.400 4.320 0.000 0.000 0.268 58 A C 1.108 178.643 177.584 -0.082 0.000 1.114 58 A CA -0.524 51.524 52.037 0.019 0.000 0.780 58 A CB -0.820 18.185 19.000 0.007 0.000 1.061 58 A HN 0.904 nan 8.150 nan 0.000 0.505 59 I N 3.192 123.553 120.570 -0.348 0.000 2.335 59 I HA -0.245 3.925 4.170 0.000 0.000 0.251 59 I C 1.871 177.828 176.117 -0.266 0.000 1.129 59 I CA 1.883 62.698 61.300 -0.809 0.000 1.402 59 I CB 0.019 37.353 38.000 -1.109 0.000 1.069 59 I HN 0.858 nan 8.210 nan 0.000 0.424 60 I N -1.324 119.162 120.570 -0.141 0.000 2.700 60 I HA -0.197 3.973 4.170 0.000 0.000 0.261 60 I C 1.729 177.820 176.117 -0.043 0.000 1.219 60 I CA 1.278 62.548 61.300 -0.049 0.000 1.463 60 I CB -1.091 36.898 38.000 -0.018 0.000 1.092 60 I HN 0.071 nan 8.210 nan 0.000 0.452 61 D N 1.930 122.298 120.400 -0.054 0.000 2.123 61 D HA -0.173 4.467 4.640 0.000 0.000 0.196 61 D C 1.432 177.678 176.300 -0.090 0.000 0.992 61 D CA 1.858 55.832 54.000 -0.044 0.000 0.833 61 D CB -0.153 40.638 40.800 -0.014 0.000 0.954 61 D HN 0.580 nan 8.370 nan 0.000 0.455 62 D N -2.250 118.056 120.400 -0.157 0.000 2.423 62 D HA 0.065 4.705 4.640 0.000 0.000 0.208 62 D C -0.227 175.681 176.300 -0.654 0.000 1.068 62 D CA 0.217 53.991 54.000 -0.378 0.000 0.860 62 D CB 0.333 40.890 40.800 -0.405 0.000 0.992 62 D HN 0.240 nan 8.370 nan 0.000 0.504 63 Y N 0.031 120.289 120.300 -0.070 0.000 2.477 63 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 63 Y C 0.017 175.915 175.900 -0.003 0.000 0.981 63 Y CA -1.513 56.567 58.100 -0.033 0.000 1.033 63 Y CB 1.663 40.069 38.460 -0.089 0.000 1.245 63 Y HN -0.423 nan 8.280 nan 0.000 0.455 64 K N 2.461 122.987 120.400 0.210 0.000 2.083 64 K HA 0.359 4.679 4.320 0.000 0.000 0.246 64 K C -1.523 175.167 176.600 0.150 0.000 1.160 64 K CA -0.048 56.335 56.287 0.159 0.000 1.060 64 K CB -0.460 32.151 32.500 0.184 0.000 1.417 64 K HN 0.479 nan 8.250 nan 0.000 0.329 65 V N 4.015 123.985 119.914 0.093 0.000 2.318 65 V HA 0.147 4.267 4.120 0.000 0.000 0.271 65 V C 0.812 176.933 176.094 0.045 0.000 1.030 65 V CA -0.900 61.429 62.300 0.048 0.000 0.844 65 V CB 0.220 32.039 31.823 -0.008 0.000 1.015 65 V HN 0.802 nan 8.190 nan 0.000 0.460 66 T N 2.023 116.609 114.554 0.054 0.000 2.680 66 T HA 0.038 4.388 4.350 0.000 0.000 0.314 66 T C 1.314 176.045 174.700 0.052 0.000 1.045 66 T CA 0.558 62.691 62.100 0.054 0.000 1.025 66 T CB 0.778 69.679 68.868 0.056 0.000 1.000 66 T HN 0.491 nan 8.240 nan 0.000 0.535 67 S N -0.321 115.416 115.700 0.063 0.000 2.436 67 S HA -0.004 4.466 4.470 0.000 0.000 0.228 67 S C 1.907 176.559 174.600 0.087 0.000 1.014 67 S CA 0.702 58.956 58.200 0.091 0.000 0.950 67 S CB -0.283 62.964 63.200 0.080 0.000 0.784 67 S HN 0.821 nan 8.310 nan 0.000 0.504 68 Q N 0.833 120.668 119.800 0.058 0.000 2.319 68 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 68 Q C 1.790 177.807 176.000 0.028 0.000 0.884 68 Q CA 0.185 56.017 55.803 0.048 0.000 0.938 68 Q CB 0.185 28.948 28.738 0.042 0.000 1.098 68 Q HN 0.527 nan 8.270 nan 0.000 0.517 69 V N -1.799 118.126 119.914 0.018 0.000 2.283 69 V HA -0.170 3.950 4.120 0.000 0.000 0.243 69 V C 1.901 177.967 176.094 -0.047 0.000 1.039 69 V CA 0.885 63.180 62.300 -0.008 0.000 1.016 69 V CB -0.704 31.114 31.823 -0.009 0.000 0.650 69 V HN 0.194 nan 8.190 nan 0.000 0.449 70 L N 2.278 123.461 121.223 -0.067 0.000 2.051 70 L HA -0.062 4.278 4.340 0.000 0.000 0.214 70 L C 2.797 179.593 176.870 -0.124 0.000 1.076 70 L CA 2.393 57.120 54.840 -0.187 0.000 0.758 70 L CB -1.732 40.215 42.059 -0.188 0.000 0.890 70 L HN 0.490 nan 8.230 nan 0.000 0.433 71 G N -1.365 107.446 108.800 0.017 0.000 2.422 71 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 71 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 71 G C 1.434 176.344 174.900 0.016 0.000 1.146 71 G CA 0.542 45.677 45.100 0.058 0.000 0.769 71 G HN 0.269 nan 8.290 nan 0.000 0.547 72 L N 1.092 122.311 121.223 -0.006 0.000 2.416 72 L HA 0.291 4.631 4.340 0.000 0.000 0.216 72 L C 2.805 179.655 176.870 -0.034 0.000 1.098 72 L CA 0.717 55.551 54.840 -0.009 0.000 0.840 72 L CB -0.871 41.187 42.059 -0.001 0.000 0.981 72 L HN 0.214 nan 8.230 nan 0.000 0.462 73 G N 1.296 110.053 108.800 -0.071 0.000 2.604 73 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 73 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 73 G C 1.447 176.290 174.900 -0.094 0.000 1.265 73 G CA 1.153 46.193 45.100 -0.100 0.000 0.804 73 G HN 0.428 nan 8.290 nan 0.000 0.579 74 I N 0.234 120.726 120.570 -0.129 0.000 2.761 74 I HA -0.084 4.086 4.170 0.000 0.000 0.266 74 I C 1.494 177.593 176.117 -0.030 0.000 1.239 74 I CA 0.903 62.153 61.300 -0.083 0.000 1.451 74 I CB -1.108 36.853 38.000 -0.064 0.000 1.096 74 I HN 0.108 nan 8.210 nan 0.000 0.465 75 N N 0.352 119.038 118.700 -0.022 0.000 2.280 75 N HA 0.343 5.083 4.740 0.000 0.000 0.192 75 N C 1.304 176.811 175.510 -0.004 0.000 1.109 75 N CA 0.667 53.715 53.050 -0.003 0.000 0.855 75 N CB 0.563 39.054 38.487 0.007 0.000 0.974 75 N HN 0.589 nan 8.380 nan 0.000 0.482 76 G N 0.084 108.876 108.800 -0.014 0.000 2.211 76 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 76 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 76 G C -0.187 174.711 174.900 -0.004 0.000 0.997 76 G CA -0.562 44.533 45.100 -0.008 0.000 0.652 76 G HN 0.046 nan 8.290 nan 0.000 0.500 77 K N 1.045 121.441 120.400 -0.008 0.000 2.401 77 K HA 0.402 4.722 4.320 0.000 0.000 0.278 77 K C 0.392 176.985 176.600 -0.012 0.000 1.018 77 K CA -0.144 56.140 56.287 -0.005 0.000 0.981 77 K CB 2.000 34.496 32.500 -0.006 0.000 0.933 77 K HN 0.113 nan 8.250 nan 0.000 0.477 78 V N 5.813 125.725 119.914 -0.003 0.000 2.408 78 V HA 0.194 4.314 4.120 0.000 0.000 0.267 78 V C 0.291 176.374 176.094 -0.017 0.000 1.047 78 V CA -0.480 61.815 62.300 -0.008 0.000 0.937 78 V CB 0.286 32.114 31.823 0.009 0.000 0.999 78 V HN 0.491 nan 8.190 nan 0.000 0.472 79 L N 4.260 125.462 121.223 -0.036 0.000 2.334 79 L HA 0.542 4.882 4.340 0.000 0.000 0.273 79 L C 0.123 176.953 176.870 -0.067 0.000 1.013 79 L CA -0.473 54.343 54.840 -0.040 0.000 0.816 79 L CB 1.535 43.569 42.059 -0.041 0.000 1.278 79 L HN 0.510 nan 8.230 nan 0.000 0.431 80 Q N 3.145 122.901 119.800 -0.075 0.000 2.288 80 Q HA 0.542 4.882 4.340 0.000 0.000 0.258 80 Q C -0.872 175.013 176.000 -0.192 0.000 0.957 80 Q CA -0.191 55.515 55.803 -0.161 0.000 0.919 80 Q CB 1.206 29.852 28.738 -0.154 0.000 1.185 80 Q HN 0.518 nan 8.270 nan 0.000 0.408 81 I N -0.866 119.537 120.570 -0.279 0.000 2.934 81 I HA 0.599 4.769 4.170 0.000 0.000 0.306 81 I C -1.336 174.592 176.117 -0.315 0.000 1.110 81 I CA -1.184 60.013 61.300 -0.172 0.000 1.019 81 I CB 1.785 39.738 38.000 -0.079 0.000 1.227 81 I HN 0.351 nan 8.210 nan 0.000 0.434 82 F N 1.808 121.892 119.950 0.224 0.000 2.480 82 F HA 0.397 4.924 4.527 0.000 0.000 0.329 82 F C 0.350 176.377 175.800 0.379 0.000 1.091 82 F CA -0.605 57.570 58.000 0.291 0.000 0.972 82 F CB 1.424 40.524 39.000 0.167 0.000 1.150 82 F HN 0.569 nan 8.300 nan 0.000 0.467 83 N N 2.508 121.569 118.700 0.601 0.000 2.468 83 N HA 0.026 4.766 4.740 0.000 0.000 0.265 83 N C 0.639 176.228 175.510 0.132 0.000 1.199 83 N CA 0.331 53.525 53.050 0.241 0.000 0.928 83 N CB 0.801 39.453 38.487 0.275 0.000 1.059 83 N HN 0.608 nan 8.380 nan 0.000 0.467 84 K N 2.737 123.115 120.400 -0.038 0.000 2.057 84 K HA -0.079 4.241 4.320 0.000 0.000 0.206 84 K C 1.719 178.315 176.600 -0.006 0.000 1.050 84 K CA 0.534 56.817 56.287 -0.007 0.000 0.935 84 K CB -0.020 32.449 32.500 -0.052 0.000 0.715 84 K HN 0.505 nan 8.250 nan 0.000 0.439 85 R N 0.854 121.329 120.500 -0.042 0.000 2.112 85 R HA -0.145 4.195 4.340 0.000 0.000 0.242 85 R C 1.715 178.031 176.300 0.026 0.000 1.137 85 R CA 2.392 58.483 56.100 -0.015 0.000 0.944 85 R CB -0.302 29.982 30.300 -0.027 0.000 0.857 85 R HN 0.376 nan 8.270 nan 0.000 0.435 86 T N -3.676 110.918 114.554 0.067 0.000 3.111 86 T HA 0.179 4.529 4.350 0.000 0.000 0.284 86 T C -0.156 174.616 174.700 0.120 0.000 0.983 86 T CA -0.209 61.944 62.100 0.087 0.000 0.900 86 T CB 0.558 69.487 68.868 0.101 0.000 1.132 86 T HN 0.189 nan 8.240 nan 0.000 0.531 87 Q N 0.778 120.671 119.800 0.155 0.000 2.478 87 Q HA -0.152 4.188 4.340 0.000 0.000 0.286 87 Q C -0.256 175.925 176.000 0.301 0.000 1.299 87 Q CA 1.066 56.971 55.803 0.170 0.000 0.826 87 Q CB -1.894 26.861 28.738 0.030 0.000 1.199 87 Q HN 0.907 nan 8.270 nan 0.000 0.451 88 E N 0.799 121.262 120.200 0.439 0.000 2.235 88 E HA 0.416 4.766 4.350 0.000 0.000 0.265 88 E C -0.339 176.506 176.600 0.409 0.000 0.940 88 E CA -1.050 55.586 56.400 0.394 0.000 0.819 88 E CB 0.916 30.750 29.700 0.224 0.000 1.206 88 E HN 0.216 nan 8.360 nan 0.000 0.409 89 K N 2.430 122.851 120.400 0.036 0.000 2.185 89 K HA 0.269 4.589 4.320 0.000 0.000 0.271 89 K C -1.227 175.067 176.600 -0.510 0.000 1.013 89 K CA -0.092 55.953 56.287 -0.404 0.000 0.943 89 K CB 0.592 32.917 32.500 -0.291 0.000 0.998 89 K HN 0.332 nan 8.250 nan 0.000 0.468 90 F N -0.526 119.262 119.950 -0.271 0.000 2.668 90 F HA 0.415 4.942 4.527 0.000 0.000 0.309 90 F C -0.805 174.872 175.800 -0.205 0.000 1.117 90 F CA -0.972 56.927 58.000 -0.169 0.000 0.951 90 F CB 2.175 41.089 39.000 -0.142 0.000 1.323 90 F HN 0.733 nan 8.300 nan 0.000 0.451 91 A N 2.119 124.975 122.820 0.060 0.000 2.292 91 A HA 0.726 5.046 4.320 0.000 0.000 0.319 91 A C -1.669 175.888 177.584 -0.044 0.000 1.206 91 A CA -0.489 51.539 52.037 -0.014 0.000 0.835 91 A CB 0.967 19.971 19.000 0.006 0.000 1.164 91 A HN 0.623 nan 8.150 nan 0.000 0.505 92 L N 2.237 123.409 121.223 -0.084 0.000 2.307 92 L HA 0.588 4.928 4.340 0.000 0.000 0.284 92 L C -0.133 176.695 176.870 -0.069 0.000 1.023 92 L CA -0.134 54.639 54.840 -0.111 0.000 0.810 92 L CB 1.221 43.185 42.059 -0.157 0.000 1.231 92 L HN 0.661 nan 8.230 nan 0.000 0.423 93 K N 6.132 126.499 120.400 -0.054 0.000 2.376 93 K HA 0.579 4.899 4.320 0.000 0.000 0.257 93 K C -1.601 174.970 176.600 -0.048 0.000 0.939 93 K CA -0.574 55.693 56.287 -0.033 0.000 0.809 93 K CB 1.233 33.737 32.500 0.007 0.000 1.121 93 K HN 0.770 nan 8.250 nan 0.000 0.425 94 M N 5.836 125.399 119.600 -0.061 0.000 2.181 94 M HA 0.395 4.875 4.480 0.000 0.000 0.323 94 M C -0.917 175.348 176.300 -0.057 0.000 1.004 94 M CA -0.738 54.516 55.300 -0.077 0.000 0.941 94 M CB 1.472 33.992 32.600 -0.134 0.000 1.579 94 M HN 0.302 nan 8.290 nan 0.000 0.427 95 L N 1.913 123.111 121.223 -0.042 0.000 2.330 95 L HA 0.499 4.839 4.340 0.000 0.000 0.271 95 L C -0.018 176.838 176.870 -0.023 0.000 1.013 95 L CA -0.780 54.042 54.840 -0.031 0.000 0.816 95 L CB 1.838 43.883 42.059 -0.024 0.000 1.287 95 L HN 0.641 nan 8.230 nan 0.000 0.435 96 Q N 1.746 121.538 119.800 -0.013 0.000 2.323 96 Q HA 0.040 4.380 4.340 0.000 0.000 0.257 96 Q C -0.635 175.366 176.000 0.001 0.000 1.022 96 Q CA -0.601 55.204 55.803 0.003 0.000 0.919 96 Q CB 0.750 29.495 28.738 0.012 0.000 1.220 96 Q HN 0.449 nan 8.270 nan 0.000 0.427 97 D N 3.311 123.714 120.400 0.005 0.000 2.662 97 D HA -0.033 4.607 4.640 0.000 0.000 0.233 97 D C -0.929 175.371 176.300 0.000 0.000 1.129 97 D CA 0.481 54.482 54.000 0.001 0.000 0.851 97 D CB -0.005 40.797 40.800 0.004 0.000 1.152 97 D HN 0.619 nan 8.370 nan 0.000 0.507 98 C N 2.823 122.121 119.300 -0.004 0.000 3.292 98 C HA 0.495 4.955 4.460 0.000 0.000 0.338 98 C C -1.843 173.143 174.990 -0.005 0.000 1.323 98 C CA -1.020 57.996 59.018 -0.003 0.000 1.232 98 C CB 1.174 28.912 27.740 -0.003 0.000 1.517 98 C HN 0.394 nan 8.230 nan 0.000 0.470 99 P HA -0.189 nan 4.420 nan 0.000 0.216 99 P C 1.312 178.610 177.300 -0.003 0.000 1.157 99 P CA 2.159 65.258 63.100 -0.003 0.000 0.880 99 P CB 0.034 31.734 31.700 -0.000 0.000 0.791 100 K N -0.516 119.881 120.400 -0.005 0.000 2.148 100 K HA -0.029 4.291 4.320 0.000 0.000 0.204 100 K C 2.321 178.912 176.600 -0.015 0.000 1.050 100 K CA 1.227 57.508 56.287 -0.010 0.000 0.942 100 K CB -0.514 31.976 32.500 -0.017 0.000 0.724 100 K HN 0.037 nan 8.250 nan 0.000 0.446 101 A N 1.764 124.575 122.820 -0.016 0.000 1.908 101 A HA -0.180 4.140 4.320 0.000 0.000 0.218 101 A C 2.006 179.587 177.584 -0.006 0.000 1.181 101 A CA 1.294 53.322 52.037 -0.015 0.000 0.627 101 A CB -0.295 18.696 19.000 -0.015 0.000 0.818 101 A HN 0.162 nan 8.150 nan 0.000 0.445 102 R N -0.866 119.630 120.500 -0.006 0.000 2.115 102 R HA -0.051 4.289 4.340 0.000 0.000 0.226 102 R C 2.328 178.633 176.300 0.008 0.000 1.100 102 R CA 1.134 57.231 56.100 -0.005 0.000 0.980 102 R CB -0.489 29.805 30.300 -0.010 0.000 0.875 102 R HN 0.663 nan 8.270 nan 0.000 0.445 103 R N 1.404 121.911 120.500 0.013 0.000 2.081 103 R HA -0.161 4.179 4.340 0.000 0.000 0.235 103 R C 2.088 178.417 176.300 0.049 0.000 1.131 103 R CA 1.807 57.923 56.100 0.027 0.000 0.960 103 R CB -0.075 30.238 30.300 0.021 0.000 0.856 103 R HN 0.275 nan 8.270 nan 0.000 0.436 104 E N -0.187 120.040 120.200 0.044 0.000 2.047 104 E HA -0.138 4.212 4.350 0.000 0.000 0.191 104 E C 1.852 178.515 176.600 0.105 0.000 0.987 104 E CA 1.415 57.864 56.400 0.082 0.000 0.799 104 E CB 0.114 29.847 29.700 0.055 0.000 0.752 104 E HN 0.223 nan 8.360 nan 0.000 0.449 105 V N 1.411 121.365 119.914 0.066 0.000 2.407 105 V HA -0.223 3.897 4.120 0.000 0.000 0.248 105 V C 2.433 178.582 176.094 0.093 0.000 1.055 105 V CA 2.055 64.388 62.300 0.054 0.000 1.049 105 V CB -0.602 31.217 31.823 -0.007 0.000 0.662 105 V HN 0.305 nan 8.190 nan 0.000 0.455 106 E N 0.800 121.047 120.200 0.078 0.000 2.028 106 E HA -0.162 4.188 4.350 0.000 0.000 0.191 106 E C 2.053 178.746 176.600 0.156 0.000 0.988 106 E CA 1.602 58.067 56.400 0.108 0.000 0.799 106 E CB -0.489 29.250 29.700 0.064 0.000 0.755 106 E HN 0.525 nan 8.360 nan 0.000 0.447 107 L N -0.372 120.926 121.223 0.124 0.000 2.046 107 L HA -0.164 4.176 4.340 0.000 0.000 0.208 107 L C 2.724 179.632 176.870 0.063 0.000 1.077 107 L CA 1.773 56.690 54.840 0.129 0.000 0.747 107 L CB -0.678 41.485 42.059 0.173 0.000 0.896 107 L HN 0.368 nan 8.230 nan 0.000 0.432 108 H N -0.877 118.074 119.070 -0.197 0.000 2.387 108 H HA -0.267 4.289 4.556 0.000 0.000 0.299 108 H C 2.230 177.379 175.328 -0.298 0.000 1.090 108 H CA 1.466 57.119 56.048 -0.658 0.000 1.332 108 H CB -0.017 29.390 29.762 -0.592 0.000 1.386 108 H HN 0.447 nan 8.280 nan 0.000 0.516 109 W N 2.181 123.425 121.300 -0.094 0.000 2.335 109 W HA -0.225 4.435 4.660 0.000 0.000 0.311 109 W C 1.950 178.455 176.519 -0.023 0.000 1.213 109 W CA 1.420 58.707 57.345 -0.097 0.000 1.274 109 W CB -0.111 29.301 29.460 -0.080 0.000 1.148 109 W HN 0.263 nan 8.180 nan 0.000 0.498 110 R N 0.266 120.744 120.500 -0.036 0.000 2.073 110 R HA -0.149 4.191 4.340 0.000 0.000 0.234 110 R C 2.391 178.684 176.300 -0.011 0.000 1.134 110 R CA 1.703 57.762 56.100 -0.068 0.000 0.952 110 R CB -1.297 29.030 30.300 0.045 0.000 0.850 110 R HN 0.168 nan 8.270 nan 0.000 0.433 111 A N 0.841 123.685 122.820 0.041 0.000 2.125 111 A HA -0.115 4.205 4.320 0.000 0.000 0.219 111 A C 2.185 179.850 177.584 0.136 0.000 1.156 111 A CA 1.351 53.508 52.037 0.200 0.000 0.671 111 A CB -0.374 18.744 19.000 0.196 0.000 0.794 111 A HN 0.213 nan 8.150 nan 0.000 0.459 112 S N -0.435 115.212 115.700 -0.088 0.000 2.442 112 S HA -0.181 4.289 4.470 0.000 0.000 0.236 112 S C 2.011 176.478 174.600 -0.222 0.000 1.007 112 S CA 1.178 59.263 58.200 -0.193 0.000 0.965 112 S CB -0.299 62.623 63.200 -0.463 0.000 0.773 112 S HN 0.706 nan 8.310 nan 0.000 0.504 113 Q N -0.209 119.464 119.800 -0.212 0.000 2.112 113 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 113 Q C 1.379 177.183 176.000 -0.327 0.000 0.987 113 Q CA 0.857 56.512 55.803 -0.247 0.000 0.858 113 Q CB -0.453 28.185 28.738 -0.167 0.000 0.905 113 Q HN 0.554 nan 8.270 nan 0.000 0.420 114 C N 3.256 122.321 119.300 -0.391 0.000 2.566 114 C HA 0.149 4.609 4.460 0.000 0.000 0.393 114 C C -1.202 173.688 174.990 -0.166 0.000 1.309 114 C CA -1.770 57.017 59.018 -0.383 0.000 1.801 114 C CB 0.315 27.874 27.740 -0.301 0.000 2.493 114 C HN 0.298 nan 8.230 nan 0.000 0.575 115 P HA -0.037 nan 4.420 nan 0.000 0.242 115 P C 0.719 177.900 177.300 -0.199 0.000 1.197 115 P CA 1.162 64.150 63.100 -0.187 0.000 0.765 115 P CB -0.222 31.341 31.700 -0.227 0.000 0.936 116 H N -0.621 118.435 119.070 -0.023 0.000 2.553 116 H HA 0.220 4.776 4.556 0.000 0.000 0.265 116 H C 0.952 176.301 175.328 0.035 0.000 0.964 116 H CA 0.128 56.176 56.048 -0.000 0.000 1.156 116 H CB 0.474 30.234 29.762 -0.002 0.000 1.411 116 H HN 0.161 nan 8.280 nan 0.000 0.558 117 I N 1.547 122.214 120.570 0.162 0.000 2.336 117 I HA 0.037 4.207 4.170 0.000 0.000 0.292 117 I C 0.613 176.833 176.117 0.171 0.000 0.991 117 I CA -0.584 60.840 61.300 0.207 0.000 1.227 117 I CB 2.303 40.458 38.000 0.257 0.000 1.366 117 I HN -0.211 nan 8.210 nan 0.000 0.466 118 V N 7.717 127.761 119.914 0.216 0.000 2.788 118 V HA -0.001 4.119 4.120 0.000 0.000 0.307 118 V C 0.654 176.867 176.094 0.198 0.000 1.069 118 V CA 0.131 62.545 62.300 0.190 0.000 1.173 118 V CB 0.756 32.706 31.823 0.213 0.000 0.925 118 V HN 0.830 nan 8.190 nan 0.000 0.492 119 R N 5.284 125.836 120.500 0.087 0.000 2.308 119 R HA 0.474 4.814 4.340 0.000 0.000 0.305 119 R C -0.404 175.884 176.300 -0.019 0.000 1.053 119 R CA -0.583 55.524 56.100 0.011 0.000 0.957 119 R CB 0.672 30.977 30.300 0.008 0.000 1.022 119 R HN 0.787 nan 8.270 nan 0.000 0.461 120 I N 5.037 125.536 120.570 -0.118 0.000 2.416 120 I HA -0.013 4.157 4.170 0.000 0.000 0.288 120 I C 1.082 177.259 176.117 0.099 0.000 1.051 120 I CA -0.282 60.985 61.300 -0.055 0.000 1.375 120 I CB 1.561 39.532 38.000 -0.049 0.000 1.407 120 I HN 0.561 nan 8.210 nan 0.000 0.516 121 V N 4.836 124.797 119.914 0.078 0.000 2.326 121 V HA 0.023 4.143 4.120 0.000 0.000 0.238 121 V C 0.455 176.577 176.094 0.047 0.000 1.038 121 V CA 1.318 63.669 62.300 0.084 0.000 1.032 121 V CB -0.214 31.622 31.823 0.023 0.000 0.675 121 V HN 0.727 nan 8.190 nan 0.000 0.467 122 D N -1.268 119.115 120.400 -0.028 0.000 2.547 122 D HA 0.532 5.172 4.640 0.000 0.000 0.231 122 D C -1.328 174.869 176.300 -0.172 0.000 1.099 122 D CA -0.170 53.743 54.000 -0.144 0.000 0.901 122 D CB 3.169 43.844 40.800 -0.208 0.000 1.478 122 D HN -0.028 nan 8.370 nan 0.000 0.471 123 V N 1.858 121.595 119.914 -0.294 0.000 2.409 123 V HA 0.306 4.426 4.120 0.000 0.000 0.291 123 V C -0.950 174.959 176.094 -0.308 0.000 1.020 123 V CA -0.673 61.496 62.300 -0.219 0.000 0.848 123 V CB 0.894 32.587 31.823 -0.217 0.000 0.990 123 V HN 0.407 nan 8.190 nan 0.000 0.430 124 Y N 2.074 122.323 120.300 -0.085 0.000 2.387 124 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 124 Y C 0.521 176.387 175.900 -0.057 0.000 1.133 124 Y CA -0.494 57.571 58.100 -0.059 0.000 1.152 124 Y CB 1.489 39.928 38.460 -0.036 0.000 1.215 124 Y HN 0.578 nan 8.280 nan 0.000 0.466 125 E N 3.169 123.429 120.200 0.099 0.000 2.182 125 E HA 0.346 4.696 4.350 0.000 0.000 0.258 125 E C -1.505 175.148 176.600 0.088 0.000 0.879 125 E CA -0.361 56.076 56.400 0.062 0.000 0.754 125 E CB 0.572 30.277 29.700 0.009 0.000 1.162 125 E HN 0.827 nan 8.360 nan 0.000 0.419 126 N N 3.229 121.978 118.700 0.083 0.000 2.405 126 N HA 0.333 5.073 4.740 0.000 0.000 0.285 126 N C -1.378 174.180 175.510 0.080 0.000 1.262 126 N CA -0.873 52.226 53.050 0.082 0.000 0.773 126 N CB 1.287 39.820 38.487 0.077 0.000 1.490 126 N HN 0.244 nan 8.380 nan 0.000 0.486 127 L N 2.168 123.437 121.223 0.078 0.000 2.290 127 L HA 0.327 4.667 4.340 0.000 0.000 0.284 127 L C -0.765 176.189 176.870 0.141 0.000 1.078 127 L CA 0.053 54.940 54.840 0.080 0.000 0.815 127 L CB -0.629 41.454 42.059 0.039 0.000 1.162 127 L HN 0.547 nan 8.230 nan 0.000 0.435 128 Y N 2.457 122.755 120.300 -0.003 0.000 2.346 128 Y HA 0.534 5.084 4.550 0.000 0.000 0.332 128 Y C 0.690 176.587 175.900 -0.004 0.000 0.985 128 Y CA -0.574 57.523 58.100 -0.005 0.000 1.112 128 Y CB 1.685 40.140 38.460 -0.007 0.000 1.170 128 Y HN 0.747 nan 8.280 nan 0.000 0.447 129 A N 3.743 126.318 122.820 -0.408 0.000 2.799 129 A HA -0.122 4.198 4.320 0.000 0.000 0.287 129 A C 1.696 179.228 177.584 -0.086 0.000 1.484 129 A CA 1.712 53.605 52.037 -0.241 0.000 0.813 129 A CB -2.187 16.708 19.000 -0.176 0.000 1.009 129 A HN 2.413 nan 8.150 nan 0.000 0.545 130 G N -2.275 106.490 108.800 -0.058 0.000 2.200 130 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 130 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 130 G C 0.265 175.168 174.900 0.005 0.000 0.993 130 G CA 1.114 46.202 45.100 -0.020 0.000 0.701 130 G HN 1.124 nan 8.290 nan 0.000 0.524 131 R N -0.233 120.282 120.500 0.026 0.000 2.573 131 R HA 0.451 4.791 4.340 0.000 0.000 0.272 131 R C 0.226 176.561 176.300 0.058 0.000 1.009 131 R CA -0.750 55.375 56.100 0.042 0.000 1.059 131 R CB 0.969 31.301 30.300 0.053 0.000 1.112 131 R HN 0.151 nan 8.270 nan 0.000 0.517 132 K N 1.638 122.063 120.400 0.042 0.000 2.297 132 K HA 0.208 4.528 4.320 0.000 0.000 0.286 132 K C -0.452 176.173 176.600 0.041 0.000 1.053 132 K CA -0.190 56.121 56.287 0.040 0.000 0.940 132 K CB 0.439 32.953 32.500 0.023 0.000 1.019 132 K HN 0.646 nan 8.250 nan 0.000 0.475 133 C N 1.953 121.280 119.300 0.045 0.000 2.609 133 C HA 0.463 4.923 4.460 0.000 0.000 0.313 133 C C -0.619 174.380 174.990 0.015 0.000 1.175 133 C CA -1.578 57.454 59.018 0.023 0.000 1.434 133 C CB 0.176 27.925 27.740 0.014 0.000 2.005 133 C HN 0.469 nan 8.230 nan 0.000 0.471 134 L N 2.954 124.179 121.223 0.002 0.000 2.410 134 L HA 0.398 4.738 4.340 0.000 0.000 0.273 134 L C 0.071 176.940 176.870 -0.003 0.000 1.144 134 L CA 0.208 55.049 54.840 0.002 0.000 0.863 134 L CB 0.180 42.231 42.059 -0.014 0.000 1.140 134 L HN 0.737 nan 8.230 nan 0.000 0.463 135 L N 5.297 126.536 121.223 0.027 0.000 2.282 135 L HA 0.500 4.840 4.340 0.000 0.000 0.288 135 L C 0.057 176.944 176.870 0.028 0.000 1.033 135 L CA -0.067 54.777 54.840 0.007 0.000 0.807 135 L CB 1.429 43.486 42.059 -0.004 0.000 1.209 135 L HN 0.392 nan 8.230 nan 0.000 0.423 136 I N 3.928 124.487 120.570 -0.018 0.000 2.339 136 I HA 0.316 4.486 4.170 0.000 0.000 0.290 136 I C -0.468 175.613 176.117 -0.060 0.000 0.994 136 I CA -0.763 60.518 61.300 -0.032 0.000 1.191 136 I CB 1.726 39.706 38.000 -0.033 0.000 1.343 136 I HN 0.205 nan 8.210 nan 0.000 0.458 137 V N 7.624 127.493 119.914 -0.075 0.000 2.383 137 V HA 0.424 4.544 4.120 0.000 0.000 0.275 137 V C 0.213 176.278 176.094 -0.048 0.000 1.036 137 V CA -0.246 61.965 62.300 -0.148 0.000 0.889 137 V CB 1.339 32.970 31.823 -0.319 0.000 0.985 137 V HN 0.684 nan 8.190 nan 0.000 0.459 138 M N 3.320 122.938 119.600 0.030 0.000 2.724 138 M HA 0.462 4.942 4.480 0.000 0.000 0.310 138 M C 0.147 176.597 176.300 0.249 0.000 1.217 138 M CA -0.649 54.712 55.300 0.102 0.000 0.894 138 M CB 1.741 34.385 32.600 0.074 0.000 1.719 138 M HN 0.758 nan 8.290 nan 0.000 0.479 139 E N 0.362 120.683 120.200 0.202 0.000 2.529 139 E HA 0.022 4.372 4.350 0.000 0.000 0.259 139 E C -0.818 175.795 176.600 0.022 0.000 0.966 139 E CA -0.369 56.096 56.400 0.109 0.000 0.937 139 E CB 0.649 30.381 29.700 0.055 0.000 0.923 139 E HN 0.625 nan 8.360 nan 0.000 0.468 140 C N 5.804 125.040 119.300 -0.106 0.000 2.576 140 C HA 0.232 4.692 4.460 0.000 0.000 0.401 140 C C 0.197 175.154 174.990 -0.056 0.000 1.314 140 C CA -0.520 58.446 59.018 -0.087 0.000 1.855 140 C CB -1.313 26.327 27.740 -0.167 0.000 2.537 140 C HN 0.706 nan 8.230 nan 0.000 0.578 141 L N 6.843 128.059 121.223 -0.012 0.000 2.259 141 L HA 0.312 4.652 4.340 0.000 0.000 0.288 141 L C 0.726 177.604 176.870 0.013 0.000 1.051 141 L CA 0.112 54.959 54.840 0.011 0.000 0.824 141 L CB 0.647 42.723 42.059 0.029 0.000 1.206 141 L HN 0.669 nan 8.230 nan 0.000 0.429 142 D N 1.949 122.357 120.400 0.013 0.000 2.395 142 D HA 0.087 4.727 4.640 0.000 0.000 0.213 142 D C 1.588 177.913 176.300 0.041 0.000 1.110 142 D CA 0.178 54.188 54.000 0.016 0.000 0.835 142 D CB 0.886 41.686 40.800 0.000 0.000 0.965 142 D HN 0.642 nan 8.370 nan 0.000 0.505 143 G N -0.410 108.436 108.800 0.076 0.000 2.813 143 G HA2 0.372 4.332 3.960 0.000 0.000 0.209 143 G HA3 0.372 4.332 3.960 0.000 0.000 0.209 143 G C 0.866 175.849 174.900 0.138 0.000 1.150 143 G CA 0.374 45.542 45.100 0.112 0.000 0.785 143 G HN 0.503 nan 8.290 nan 0.000 0.535 144 G N -0.534 108.334 108.800 0.115 0.000 2.662 144 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 144 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 144 G C -0.550 174.413 174.900 0.105 0.000 1.271 144 G CA -0.670 44.493 45.100 0.105 0.000 0.816 144 G HN 0.365 nan 8.290 nan 0.000 0.608 145 E N -0.391 119.840 120.200 0.052 0.000 2.390 145 E HA 0.321 4.671 4.350 0.000 0.000 0.261 145 E C 1.650 178.227 176.600 -0.039 0.000 1.076 145 E CA -0.272 56.118 56.400 -0.016 0.000 0.905 145 E CB 1.184 30.884 29.700 0.000 0.000 0.984 145 E HN 0.629 nan 8.360 nan 0.000 0.427 146 L N 2.440 123.523 121.223 -0.233 0.000 1.978 146 L HA -0.246 4.094 4.340 0.000 0.000 0.218 146 L C 1.578 178.291 176.870 -0.262 0.000 1.075 146 L CA 1.946 56.576 54.840 -0.349 0.000 0.767 146 L CB -0.424 41.218 42.059 -0.695 0.000 0.890 146 L HN 0.659 nan 8.230 nan 0.000 0.434 147 F N -1.194 118.747 119.950 -0.015 0.000 2.456 147 F HA -0.075 4.452 4.527 0.000 0.000 0.298 147 F C 2.772 178.558 175.800 -0.024 0.000 1.104 147 F CA 0.783 58.754 58.000 -0.049 0.000 1.435 147 F CB -0.526 38.449 39.000 -0.041 0.000 1.078 147 F HN 0.248 nan 8.300 nan 0.000 0.546 148 S N 0.606 116.384 115.700 0.131 0.000 2.370 148 S HA -0.238 4.232 4.470 0.000 0.000 0.226 148 S C 2.251 176.892 174.600 0.068 0.000 1.033 148 S CA 1.501 59.757 58.200 0.093 0.000 1.011 148 S CB -0.184 63.060 63.200 0.074 0.000 0.852 148 S HN 0.374 nan 8.310 nan 0.000 0.457 149 R N -0.061 120.482 120.500 0.073 0.000 2.066 149 R HA 0.230 4.570 4.340 0.000 0.000 0.224 149 R C 2.377 178.668 176.300 -0.015 0.000 1.122 149 R CA 1.212 57.328 56.100 0.028 0.000 0.974 149 R CB -0.330 29.982 30.300 0.021 0.000 0.871 149 R HN 0.481 nan 8.270 nan 0.000 0.435 150 I N 1.067 121.618 120.570 -0.032 0.000 2.315 150 I HA -0.339 3.831 4.170 0.000 0.000 0.251 150 I C 2.585 178.665 176.117 -0.061 0.000 1.125 150 I CA 1.453 62.675 61.300 -0.131 0.000 1.392 150 I CB -0.333 37.468 38.000 -0.331 0.000 1.065 150 I HN 0.402 nan 8.210 nan 0.000 0.424 151 Q N 0.570 120.366 119.800 -0.007 0.000 2.331 151 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 151 Q C 0.317 176.322 176.000 0.009 0.000 0.944 151 Q CA 0.998 56.806 55.803 0.009 0.000 0.892 151 Q CB 0.273 29.032 28.738 0.035 0.000 0.983 151 Q HN 0.371 nan 8.270 nan 0.000 0.482 152 D N 0.894 121.298 120.400 0.006 0.000 2.889 152 D HA 0.043 4.683 4.640 0.000 0.000 0.243 152 D C 0.387 176.684 176.300 -0.004 0.000 1.270 152 D CA 0.069 54.072 54.000 0.004 0.000 0.838 152 D CB 0.238 41.042 40.800 0.006 0.000 1.040 152 D HN 0.429 nan 8.370 nan 0.000 0.480 153 R N -1.061 119.438 120.500 -0.002 0.000 2.472 153 R HA 0.288 4.628 4.340 0.000 0.000 0.279 153 R C 1.037 177.340 176.300 0.005 0.000 0.953 153 R CA -0.488 55.612 56.100 0.000 0.000 1.088 153 R CB 0.020 30.325 30.300 0.008 0.000 1.197 153 R HN -0.066 nan 8.270 nan 0.000 0.536 154 G N 1.640 110.444 108.800 0.006 0.000 2.227 154 G HA2 -0.141 3.819 3.960 0.000 0.000 0.250 154 G HA3 -0.141 3.819 3.960 0.000 0.000 0.250 154 G C -1.020 173.883 174.900 0.004 0.000 0.910 154 G CA 0.290 45.394 45.100 0.007 0.000 0.922 154 G HN 0.408 nan 8.290 nan 0.000 0.385 155 D N 1.792 122.195 120.400 0.004 0.000 2.502 155 D HA 0.364 5.004 4.640 0.000 0.000 0.301 155 D C -0.142 176.161 176.300 0.004 0.000 1.202 155 D CA -0.262 53.740 54.000 0.005 0.000 0.878 155 D CB 1.123 41.925 40.800 0.003 0.000 1.062 155 D HN 0.198 nan 8.370 nan 0.000 0.499 156 Q N 0.853 120.660 119.800 0.012 0.000 2.322 156 Q HA 0.683 5.023 4.340 0.000 0.000 0.265 156 Q C -0.431 175.589 176.000 0.033 0.000 0.985 156 Q CA -0.777 55.034 55.803 0.013 0.000 0.849 156 Q CB 1.984 30.730 28.738 0.013 0.000 1.274 156 Q HN 0.368 nan 8.270 nan 0.000 0.449 157 A N 3.137 125.965 122.820 0.014 0.000 2.473 157 A HA 0.160 4.480 4.320 0.000 0.000 0.282 157 A C -0.432 177.199 177.584 0.078 0.000 1.163 157 A CA -0.229 51.823 52.037 0.024 0.000 0.827 157 A CB -0.663 18.312 19.000 -0.042 0.000 1.098 157 A HN 0.667 nan 8.150 nan 0.000 0.515 158 F N 4.191 124.121 119.950 -0.033 0.000 2.604 158 F HA 0.140 4.667 4.527 0.000 0.000 0.390 158 F C 1.302 177.084 175.800 -0.031 0.000 1.053 158 F CA 1.356 59.345 58.000 -0.018 0.000 1.256 158 F CB 0.377 39.379 39.000 0.004 0.000 0.996 158 F HN 0.697 nan 8.300 nan 0.000 0.564 159 T N 1.658 115.935 114.554 -0.461 0.000 2.944 159 T HA 0.239 4.589 4.350 0.000 0.000 0.284 159 T C 0.991 175.397 174.700 -0.489 0.000 1.010 159 T CA -0.204 61.678 62.100 -0.363 0.000 1.025 159 T CB 1.491 70.216 68.868 -0.238 0.000 1.079 159 T HN 0.796 nan 8.240 nan 0.000 0.516 160 E N 0.656 120.715 120.200 -0.235 0.000 2.118 160 E HA -0.264 4.086 4.350 0.000 0.000 0.195 160 E C 2.182 178.713 176.600 -0.115 0.000 0.992 160 E CA 1.225 57.567 56.400 -0.098 0.000 0.804 160 E CB -0.080 29.641 29.700 0.035 0.000 0.741 160 E HN 0.719 nan 8.360 nan 0.000 0.458 161 R N 0.513 120.898 120.500 -0.191 0.000 2.092 161 R HA -0.149 4.191 4.340 0.000 0.000 0.231 161 R C 2.073 178.200 176.300 -0.289 0.000 1.119 161 R CA 1.767 57.724 56.100 -0.238 0.000 0.970 161 R CB -0.064 30.124 30.300 -0.186 0.000 0.864 161 R HN 0.183 nan 8.270 nan 0.000 0.440 162 E N 0.040 120.020 120.200 -0.366 0.000 2.058 162 E HA -0.201 4.149 4.350 0.000 0.000 0.194 162 E C 1.924 178.373 176.600 -0.251 0.000 0.997 162 E CA 1.714 57.901 56.400 -0.355 0.000 0.801 162 E CB -0.198 29.125 29.700 -0.629 0.000 0.746 162 E HN 0.508 nan 8.360 nan 0.000 0.450 163 A N 0.312 122.914 122.820 -0.363 0.000 1.917 163 A HA -0.287 4.033 4.320 0.000 0.000 0.219 163 A C 2.273 179.897 177.584 0.068 0.000 1.182 163 A CA 2.116 54.213 52.037 0.099 0.000 0.633 163 A CB -0.937 18.201 19.000 0.229 0.000 0.819 163 A HN 0.282 nan 8.150 nan 0.000 0.448 164 S N -0.807 114.705 115.700 -0.314 0.000 2.368 164 S HA -0.193 4.277 4.470 0.000 0.000 0.225 164 S C 1.890 176.239 174.600 -0.418 0.000 1.030 164 S CA 1.671 59.329 58.200 -0.903 0.000 0.999 164 S CB -0.352 62.001 63.200 -1.413 0.000 0.844 164 S HN 0.657 nan 8.310 nan 0.000 0.459 165 E N 0.678 120.722 120.200 -0.259 0.000 2.038 165 E HA -0.128 4.222 4.350 0.000 0.000 0.195 165 E C 2.063 178.636 176.600 -0.046 0.000 1.000 165 E CA 1.762 58.084 56.400 -0.131 0.000 0.803 165 E CB -0.302 29.351 29.700 -0.079 0.000 0.750 165 E HN 0.553 nan 8.360 nan 0.000 0.448 166 I N 0.581 121.170 120.570 0.031 0.000 2.194 166 I HA -0.301 3.869 4.170 0.000 0.000 0.246 166 I C 2.332 178.471 176.117 0.037 0.000 1.093 166 I CA 0.878 62.217 61.300 0.064 0.000 1.355 166 I CB -0.279 37.819 38.000 0.163 0.000 1.046 166 I HN 0.237 nan 8.210 nan 0.000 0.413 167 M N 0.374 120.034 119.600 0.100 0.000 2.319 167 M HA -0.159 4.321 4.480 0.000 0.000 0.265 167 M C 2.250 178.666 176.300 0.194 0.000 1.068 167 M CA 1.498 56.920 55.300 0.203 0.000 1.118 167 M CB -1.010 31.829 32.600 0.399 0.000 1.395 167 M HN 0.225 nan 8.290 nan 0.000 0.435 168 K N -0.247 120.181 120.400 0.047 0.000 2.103 168 K HA -0.079 4.241 4.320 0.000 0.000 0.204 168 K C 2.218 178.798 176.600 -0.034 0.000 1.052 168 K CA 1.582 57.881 56.287 0.020 0.000 0.945 168 K CB -0.081 32.375 32.500 -0.073 0.000 0.722 168 K HN 0.123 nan 8.250 nan 0.000 0.443 169 S N 0.437 116.064 115.700 -0.122 0.000 2.368 169 S HA -0.080 4.390 4.470 0.000 0.000 0.224 169 S C 1.893 176.205 174.600 -0.479 0.000 1.029 169 S CA 1.143 59.109 58.200 -0.390 0.000 0.988 169 S CB -0.308 62.715 63.200 -0.297 0.000 0.838 169 S HN 0.403 nan 8.310 nan 0.000 0.462 170 I N 1.216 121.656 120.570 -0.217 0.000 2.233 170 I HA -0.004 4.166 4.170 0.000 0.000 0.243 170 I C 2.850 178.891 176.117 -0.126 0.000 1.093 170 I CA 1.051 62.244 61.300 -0.179 0.000 1.380 170 I CB -1.209 36.717 38.000 -0.123 0.000 1.067 170 I HN 0.460 nan 8.210 nan 0.000 0.413 171 G N 0.635 109.429 108.800 -0.010 0.000 2.485 171 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 171 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 171 G C 1.512 176.435 174.900 0.038 0.000 1.115 171 G CA 0.732 45.861 45.100 0.048 0.000 0.751 171 G HN 0.441 nan 8.290 nan 0.000 0.567 172 E N 0.247 120.454 120.200 0.011 0.000 2.106 172 E HA 0.037 4.387 4.350 0.000 0.000 0.192 172 E C 2.936 179.594 176.600 0.096 0.000 0.984 172 E CA 0.613 57.051 56.400 0.064 0.000 0.806 172 E CB -0.139 29.615 29.700 0.089 0.000 0.750 172 E HN 0.422 nan 8.360 nan 0.000 0.458 173 A N 1.338 124.178 122.820 0.033 0.000 1.877 173 A HA -0.181 4.139 4.320 0.000 0.000 0.216 173 A C 2.079 179.689 177.584 0.044 0.000 1.186 173 A CA 1.127 53.222 52.037 0.096 0.000 0.620 173 A CB -0.363 18.660 19.000 0.038 0.000 0.822 173 A HN 0.121 nan 8.150 nan 0.000 0.443 174 I N -0.109 120.404 120.570 -0.095 0.000 2.353 174 I HA -0.203 3.967 4.170 0.000 0.000 0.248 174 I C 2.575 178.499 176.117 -0.322 0.000 1.119 174 I CA 1.717 62.850 61.300 -0.279 0.000 1.417 174 I CB -1.514 36.258 38.000 -0.381 0.000 1.078 174 I HN 0.597 nan 8.210 nan 0.000 0.421 175 Q N 0.171 119.908 119.800 -0.106 0.000 2.124 175 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 175 Q C 2.429 178.483 176.000 0.089 0.000 0.977 175 Q CA 1.729 57.536 55.803 0.007 0.000 0.850 175 Q CB -0.313 28.482 28.738 0.095 0.000 0.901 175 Q HN 0.458 nan 8.270 nan 0.000 0.429 176 Y N 0.813 121.121 120.300 0.013 0.000 2.145 176 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 176 Y C 1.725 177.665 175.900 0.066 0.000 1.145 176 Y CA 1.640 59.768 58.100 0.047 0.000 1.148 176 Y CB -0.339 38.155 38.460 0.056 0.000 0.981 176 Y HN 0.114 nan 8.280 nan 0.000 0.507 177 L N -0.962 120.217 121.223 -0.073 0.000 1.994 177 L HA -0.297 4.043 4.340 0.000 0.000 0.208 177 L C 2.490 179.377 176.870 0.028 0.000 1.071 177 L CA 2.022 56.822 54.840 -0.067 0.000 0.745 177 L CB -1.059 41.052 42.059 0.086 0.000 0.892 177 L HN 0.338 nan 8.230 nan 0.000 0.431 178 H N -0.536 118.505 119.070 -0.047 0.000 2.422 178 H HA -0.148 4.408 4.556 0.000 0.000 0.298 178 H C 2.600 177.898 175.328 -0.051 0.000 1.098 178 H CA 1.132 57.158 56.048 -0.037 0.000 1.315 178 H CB 0.058 29.819 29.762 -0.001 0.000 1.382 178 H HN 0.452 nan 8.280 nan 0.000 0.523 179 S N 1.622 117.358 115.700 0.060 0.000 2.382 179 S HA -0.139 4.331 4.470 0.000 0.000 0.228 179 S C 1.805 176.374 174.600 -0.052 0.000 1.027 179 S CA 1.276 59.485 58.200 0.014 0.000 0.991 179 S CB -0.680 62.540 63.200 0.032 0.000 0.823 179 S HN 0.588 nan 8.310 nan 0.000 0.469 180 I N -1.441 119.035 120.570 -0.157 0.000 3.864 180 I HA 0.450 4.620 4.170 0.000 0.000 0.326 180 I C -0.373 175.701 176.117 -0.071 0.000 1.444 180 I CA -0.473 60.745 61.300 -0.137 0.000 1.195 180 I CB -1.324 36.529 38.000 -0.244 0.000 1.124 180 I HN 0.054 nan 8.210 nan 0.000 0.407 181 N N 1.328 120.005 118.700 -0.039 0.000 2.747 181 N HA -0.151 4.589 4.740 0.000 0.000 0.249 181 N C -0.683 174.808 175.510 -0.030 0.000 1.107 181 N CA 0.862 53.887 53.050 -0.041 0.000 0.707 181 N CB -1.411 37.053 38.487 -0.039 0.000 1.054 181 N HN 0.579 nan 8.380 nan 0.000 0.555 182 I N -0.019 120.557 120.570 0.010 0.000 2.389 182 I HA 0.593 4.763 4.170 0.000 0.000 0.288 182 I C 0.245 176.434 176.117 0.119 0.000 0.999 182 I CA -0.938 60.393 61.300 0.051 0.000 1.129 182 I CB 1.681 39.734 38.000 0.089 0.000 1.288 182 I HN 0.124 nan 8.210 nan 0.000 0.444 183 A N 4.067 126.920 122.820 0.055 0.000 2.301 183 A HA 0.311 4.631 4.320 0.000 0.000 0.312 183 A C 0.524 178.165 177.584 0.094 0.000 1.182 183 A CA -0.309 51.791 52.037 0.105 0.000 0.826 183 A CB 0.321 19.304 19.000 -0.029 0.000 1.134 183 A HN 0.920 nan 8.150 nan 0.000 0.501 184 H N 1.614 120.677 119.070 -0.012 0.000 2.403 184 H HA 0.008 4.564 4.556 0.000 0.000 0.298 184 H C 0.986 176.268 175.328 -0.076 0.000 1.059 184 H CA 1.589 57.541 56.048 -0.159 0.000 1.363 184 H CB -0.009 29.583 29.762 -0.283 0.000 1.410 184 H HN 0.806 nan 8.280 nan 0.000 0.528 185 R N -0.707 119.895 120.500 0.169 0.000 4.023 185 R HA -0.218 4.122 4.340 0.000 0.000 0.368 185 R C -0.494 175.874 176.300 0.114 0.000 1.187 185 R CA 1.210 57.367 56.100 0.095 0.000 1.089 185 R CB -1.862 28.457 30.300 0.033 0.000 1.574 185 R HN 0.489 nan 8.270 nan 0.000 0.564 186 D N -0.196 120.440 120.400 0.392 0.000 2.914 186 D HA 0.134 4.774 4.640 0.000 0.000 0.349 186 D C -0.748 175.680 176.300 0.212 0.000 1.540 186 D CA -0.128 54.054 54.000 0.304 0.000 0.778 186 D CB 0.803 41.864 40.800 0.435 0.000 1.213 186 D HN -0.030 nan 8.370 nan 0.000 0.451 187 V N 2.762 122.664 119.914 -0.019 0.000 2.377 187 V HA 0.192 4.312 4.120 0.000 0.000 0.254 187 V C 0.368 176.421 176.094 -0.069 0.000 1.060 187 V CA 0.423 62.579 62.300 -0.240 0.000 1.068 187 V CB -0.416 31.250 31.823 -0.261 0.000 1.113 187 V HN 0.202 nan 8.190 nan 0.000 0.484 188 K N 4.669 125.046 120.400 -0.039 0.000 2.466 188 K HA 0.668 4.988 4.320 0.000 0.000 0.260 188 K C -2.668 173.940 176.600 0.013 0.000 1.011 188 K CA -1.998 54.306 56.287 0.028 0.000 0.871 188 K CB 1.482 34.023 32.500 0.069 0.000 1.404 188 K HN -0.028 nan 8.250 nan 0.000 0.450 189 P HA -0.122 nan 4.420 nan 0.000 0.220 189 P C 0.074 177.367 177.300 -0.012 0.000 1.148 189 P CA 1.091 64.202 63.100 0.019 0.000 0.803 189 P CB 0.138 32.000 31.700 0.271 0.000 0.782 190 E N -0.834 119.393 120.200 0.044 0.000 2.409 190 E HA -0.066 4.284 4.350 0.000 0.000 0.198 190 E C 0.599 177.212 176.600 0.022 0.000 1.024 190 E CA 0.728 57.155 56.400 0.044 0.000 0.861 190 E CB -0.814 28.929 29.700 0.072 0.000 0.788 190 E HN 0.302 nan 8.360 nan 0.000 0.521 191 N N -0.013 118.685 118.700 -0.002 0.000 2.338 191 N HA 0.171 4.911 4.740 0.000 0.000 0.251 191 N C -0.795 174.673 175.510 -0.070 0.000 1.199 191 N CA -0.002 53.045 53.050 -0.004 0.000 0.879 191 N CB 0.860 39.369 38.487 0.035 0.000 1.159 191 N HN 0.081 nan 8.380 nan 0.000 0.514 192 L N 1.405 122.556 121.223 -0.119 0.000 2.342 192 L HA 0.504 4.844 4.340 0.000 0.000 0.276 192 L C -0.762 175.975 176.870 -0.221 0.000 0.997 192 L CA -0.317 54.406 54.840 -0.195 0.000 0.838 192 L CB 1.705 43.599 42.059 -0.276 0.000 1.224 192 L HN -0.196 nan 8.230 nan 0.000 0.416 193 L N 2.727 123.836 121.223 -0.190 0.000 2.362 193 L HA 0.498 4.838 4.340 0.000 0.000 0.271 193 L C -0.847 175.902 176.870 -0.202 0.000 1.002 193 L CA -0.849 53.904 54.840 -0.145 0.000 0.818 193 L CB 2.218 44.257 42.059 -0.033 0.000 1.298 193 L HN 0.366 nan 8.230 nan 0.000 0.420 194 Y N 0.486 120.773 120.300 -0.021 0.000 2.309 194 Y HA 0.052 4.602 4.550 0.000 0.000 0.327 194 Y C 1.819 177.716 175.900 -0.005 0.000 1.172 194 Y CA 0.018 58.111 58.100 -0.011 0.000 1.280 194 Y CB 1.430 39.879 38.460 -0.018 0.000 1.234 194 Y HN 0.740 nan 8.280 nan 0.000 0.512 195 T N -1.565 113.096 114.554 0.178 0.000 2.643 195 T HA -0.057 4.293 4.350 0.000 0.000 0.264 195 T C 0.616 175.357 174.700 0.068 0.000 1.045 195 T CA 1.171 63.323 62.100 0.088 0.000 1.155 195 T CB -0.429 68.477 68.868 0.064 0.000 0.863 195 T HN 0.533 nan 8.240 nan 0.000 0.420 196 S N -0.540 115.203 115.700 0.072 0.000 2.632 196 S HA 0.598 5.068 4.470 0.000 0.000 0.289 196 S C 0.226 174.829 174.600 0.005 0.000 1.115 196 S CA -1.159 57.059 58.200 0.029 0.000 0.889 196 S CB 2.154 65.358 63.200 0.007 0.000 1.116 196 S HN 0.022 nan 8.310 nan 0.000 0.486 197 K N 0.634 121.027 120.400 -0.012 0.000 2.515 197 K HA 0.094 4.414 4.320 0.000 0.000 0.196 197 K C 0.428 176.989 176.600 -0.066 0.000 1.038 197 K CA 0.353 56.612 56.287 -0.046 0.000 0.967 197 K CB -0.347 32.138 32.500 -0.025 0.000 0.780 197 K HN 0.578 nan 8.250 nan 0.000 0.483 198 R N 0.896 121.368 120.500 -0.046 0.000 2.756 198 R HA -0.031 4.309 4.340 0.000 0.000 0.264 198 R C -1.564 174.691 176.300 -0.075 0.000 1.026 198 R CA -1.070 55.002 56.100 -0.046 0.000 1.121 198 R CB -0.231 30.054 30.300 -0.026 0.000 0.999 198 R HN -0.140 nan 8.270 nan 0.000 0.449 199 P HA -0.144 nan 4.420 nan 0.000 0.218 199 P C 0.282 177.544 177.300 -0.063 0.000 1.149 199 P CA 1.200 64.253 63.100 -0.078 0.000 0.817 199 P CB 0.078 31.748 31.700 -0.051 0.000 0.785 200 N N -0.558 118.122 118.700 -0.034 0.000 2.362 200 N HA 0.111 4.851 4.740 0.000 0.000 0.211 200 N C 0.079 175.595 175.510 0.012 0.000 1.170 200 N CA -0.247 52.798 53.050 -0.009 0.000 0.828 200 N CB -0.651 37.833 38.487 -0.005 0.000 1.034 200 N HN -0.090 nan 8.380 nan 0.000 0.475 201 A N 1.175 123.994 122.820 -0.001 0.000 2.445 201 A HA 0.425 4.746 4.320 0.000 0.000 0.242 201 A C 0.667 178.359 177.584 0.180 0.000 1.075 201 A CA -0.699 51.375 52.037 0.061 0.000 0.777 201 A CB -0.008 19.009 19.000 0.028 0.000 1.013 201 A HN 0.580 nan 8.150 nan 0.000 0.493 202 I N 0.287 120.972 120.570 0.192 0.000 2.577 202 I HA 0.742 4.912 4.170 0.000 0.000 0.305 202 I C -0.621 175.624 176.117 0.215 0.000 0.986 202 I CA -1.030 60.400 61.300 0.216 0.000 1.189 202 I CB 1.431 39.504 38.000 0.120 0.000 1.355 202 I HN 0.542 nan 8.210 nan 0.000 0.476 203 L N 5.097 126.380 121.223 0.100 0.000 2.309 203 L HA 0.592 4.932 4.340 0.000 0.000 0.282 203 L C -0.754 176.092 176.870 -0.040 0.000 1.036 203 L CA 0.112 54.822 54.840 -0.216 0.000 0.806 203 L CB 0.931 42.731 42.059 -0.432 0.000 1.220 203 L HN 0.683 nan 8.230 nan 0.000 0.429 204 K N 4.305 124.658 120.400 -0.077 0.000 2.443 204 K HA 0.480 4.800 4.320 0.000 0.000 0.251 204 K C -1.641 174.951 176.600 -0.013 0.000 0.972 204 K CA -1.113 55.186 56.287 0.020 0.000 0.833 204 K CB 2.488 35.024 32.500 0.060 0.000 1.317 204 K HN 0.469 nan 8.250 nan 0.000 0.441 205 L N 1.514 122.760 121.223 0.039 0.000 2.312 205 L HA 0.371 4.711 4.340 0.000 0.000 0.281 205 L C -0.101 176.855 176.870 0.143 0.000 1.070 205 L CA 0.548 55.394 54.840 0.009 0.000 0.805 205 L CB 1.272 43.307 42.059 -0.040 0.000 1.174 205 L HN 0.860 nan 8.230 nan 0.000 0.434 206 T N -0.167 114.463 114.554 0.127 0.000 2.858 206 T HA 0.639 4.989 4.350 0.000 0.000 0.285 206 T C -0.976 173.887 174.700 0.272 0.000 1.052 206 T CA -0.502 61.736 62.100 0.229 0.000 1.009 206 T CB 1.027 69.986 68.868 0.152 0.000 1.241 206 T HN 0.655 nan 8.240 nan 0.000 0.542 207 D N -0.164 120.402 120.400 0.277 0.000 4.353 207 D HA -0.118 4.522 4.640 0.000 0.000 0.242 207 D C -0.934 175.346 176.300 -0.034 0.000 1.063 207 D CA 0.337 54.442 54.000 0.174 0.000 1.224 207 D CB -1.255 39.623 40.800 0.130 0.000 0.831 207 D HN 0.475 nan 8.370 nan 0.000 0.405 208 F N 0.409 120.221 119.950 -0.230 0.000 2.684 208 F HA 0.359 4.886 4.527 0.000 0.000 0.298 208 F C 2.187 177.837 175.800 -0.251 0.000 1.120 208 F CA -0.056 57.743 58.000 -0.334 0.000 1.332 208 F CB 0.462 39.309 39.000 -0.256 0.000 0.986 208 F HN 0.460 nan 8.300 nan 0.000 0.524 209 G N -0.454 108.244 108.800 -0.170 0.000 2.479 209 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 209 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 209 G C 1.127 175.754 174.900 -0.454 0.000 1.115 209 G CA 0.785 45.680 45.100 -0.341 0.000 0.757 209 G HN 0.317 nan 8.290 nan 0.000 0.560 210 F N 0.893 120.771 119.950 -0.120 0.000 2.653 210 F HA 0.577 5.104 4.527 0.000 0.000 0.304 210 F C 1.479 177.204 175.800 -0.125 0.000 1.092 210 F CA -1.089 56.848 58.000 -0.104 0.000 1.279 210 F CB 0.137 39.081 39.000 -0.093 0.000 1.044 210 F HN 0.140 nan 8.300 nan 0.000 0.564 211 A N 1.042 123.845 122.820 -0.030 0.000 2.407 211 A HA 0.475 4.795 4.320 0.000 0.000 0.248 211 A C 0.315 177.919 177.584 0.034 0.000 1.082 211 A CA -0.011 52.009 52.037 -0.028 0.000 0.785 211 A CB 0.378 19.386 19.000 0.012 0.000 1.020 211 A HN 0.208 nan 8.150 nan 0.000 0.489 212 K N 1.211 121.627 120.400 0.026 0.000 2.501 212 K HA 0.228 4.548 4.320 0.000 0.000 0.252 212 K C -1.110 175.489 176.600 -0.003 0.000 0.934 212 K CA -0.442 55.852 56.287 0.012 0.000 0.797 212 K CB 2.087 34.583 32.500 -0.008 0.000 1.270 212 K HN 0.874 nan 8.250 nan 0.000 0.431 213 E N 1.322 121.521 120.200 -0.002 0.000 2.299 213 E HA -0.010 4.340 4.350 0.000 0.000 0.272 213 E C 0.673 177.240 176.600 -0.055 0.000 1.043 213 E CA 0.141 56.531 56.400 -0.017 0.000 0.895 213 E CB 0.645 30.343 29.700 -0.004 0.000 1.011 213 E HN 0.525 nan 8.360 nan 0.000 0.432 214 T N -0.396 114.104 114.554 -0.091 0.000 3.169 214 T HA 0.033 4.383 4.350 0.000 0.000 0.250 214 T C 0.673 175.294 174.700 -0.131 0.000 1.111 214 T CA -0.215 61.787 62.100 -0.164 0.000 1.010 214 T CB 0.145 68.860 68.868 -0.255 0.000 0.984 214 T HN 0.135 nan 8.240 nan 0.000 0.537 215 T N 1.570 116.082 114.554 -0.071 0.000 2.925 215 T HA 0.661 5.011 4.350 0.000 0.000 0.285 215 T C -0.368 174.318 174.700 -0.024 0.000 1.021 215 T CA -0.621 61.454 62.100 -0.041 0.000 1.042 215 T CB 1.918 70.772 68.868 -0.023 0.000 1.037 215 T HN 0.279 nan 8.240 nan 0.000 0.481 231 A N 8.421 131.252 122.820 0.019 0.000 2.565 231 A HA 0.446 4.766 4.320 0.000 0.000 0.237 231 A C -1.089 176.510 177.584 0.025 0.000 1.053 231 A CA 0.243 52.293 52.037 0.021 0.000 0.755 231 A CB 0.015 19.025 19.000 0.017 0.000 0.980 231 A HN 0.824 nan 8.150 nan 0.000 0.506 232 P HA -0.188 nan 4.420 nan 0.000 0.219 232 P C 0.786 178.109 177.300 0.039 0.000 1.150 232 P CA 1.545 64.667 63.100 0.036 0.000 0.814 232 P CB -0.052 31.674 31.700 0.043 0.000 0.787 233 E N 0.170 120.390 120.200 0.034 0.000 2.233 233 E HA -0.121 4.229 4.350 0.000 0.000 0.199 233 E C 1.085 177.705 176.600 0.033 0.000 1.004 233 E CA 1.071 57.490 56.400 0.032 0.000 0.819 233 E CB -0.820 28.889 29.700 0.015 0.000 0.738 233 E HN 0.150 nan 8.360 nan 0.000 0.478 234 V N 1.242 121.173 119.914 0.028 0.000 3.085 234 V HA 0.221 4.341 4.120 0.000 0.000 0.345 234 V C 0.294 176.403 176.094 0.025 0.000 1.397 234 V CA -0.164 62.151 62.300 0.024 0.000 1.165 234 V CB -0.443 31.390 31.823 0.018 0.000 1.153 234 V HN 0.140 nan 8.190 nan 0.000 0.495 241 D N 1.529 121.861 120.400 -0.113 0.000 2.183 241 D HA -0.017 4.623 4.640 0.000 0.000 0.205 241 D C 1.398 177.635 176.300 -0.105 0.000 0.962 241 D CA 0.916 54.853 54.000 -0.105 0.000 0.849 241 D CB 0.410 41.124 40.800 -0.143 0.000 0.978 241 D HN 0.520 nan 8.370 nan 0.000 0.488 242 K N 0.987 121.243 120.400 -0.241 0.000 2.026 242 K HA -0.093 4.227 4.320 0.000 0.000 0.208 242 K C 2.233 178.811 176.600 -0.038 0.000 1.048 242 K CA 1.527 57.582 56.287 -0.387 0.000 0.929 242 K CB -0.064 32.031 32.500 -0.675 0.000 0.713 242 K HN 0.083 nan 8.250 nan 0.000 0.439 243 S N 0.304 116.032 115.700 0.046 0.000 2.515 243 S HA -0.132 4.338 4.470 0.000 0.000 0.231 243 S C 2.181 176.864 174.600 0.139 0.000 0.987 243 S CA 0.880 59.155 58.200 0.125 0.000 0.936 243 S CB -0.618 62.666 63.200 0.140 0.000 0.766 243 S HN 0.422 nan 8.310 nan 0.000 0.528 244 C N 1.915 121.271 119.300 0.094 0.000 2.446 244 C HA -0.044 4.416 4.460 0.000 0.000 0.277 244 C C 2.268 177.352 174.990 0.158 0.000 1.275 244 C CA 1.114 60.184 59.018 0.087 0.000 1.727 244 C CB -1.382 26.366 27.740 0.014 0.000 2.010 244 C HN 0.546 nan 8.230 nan 0.000 0.486 245 D N 0.454 120.941 120.400 0.146 0.000 2.144 245 D HA -0.101 4.539 4.640 0.000 0.000 0.199 245 D C 2.215 178.567 176.300 0.086 0.000 0.984 245 D CA 1.254 55.332 54.000 0.130 0.000 0.834 245 D CB -0.312 40.619 40.800 0.219 0.000 0.955 245 D HN 0.417 nan 8.370 nan 0.000 0.465 246 M N -0.635 119.041 119.600 0.127 0.000 2.156 246 M HA -0.090 4.390 4.480 0.000 0.000 0.264 246 M C 2.134 178.481 176.300 0.079 0.000 1.067 246 M CA 0.625 55.956 55.300 0.052 0.000 1.131 246 M CB -1.278 31.383 32.600 0.102 0.000 1.368 246 M HN 0.309 nan 8.290 nan 0.000 0.416 247 W N 1.697 122.992 121.300 -0.009 0.000 2.304 247 W HA -0.247 4.413 4.660 0.000 0.000 0.315 247 W C 1.855 178.365 176.519 -0.015 0.000 1.233 247 W CA 2.150 59.491 57.345 -0.008 0.000 1.261 247 W CB -0.569 28.883 29.460 -0.013 0.000 1.150 247 W HN 0.221 nan 8.180 nan 0.000 0.494 248 S N 1.222 116.998 115.700 0.127 0.000 2.383 248 S HA -0.179 4.291 4.470 0.000 0.000 0.227 248 S C 1.706 176.249 174.600 -0.094 0.000 1.026 248 S CA 1.296 59.507 58.200 0.018 0.000 0.981 248 S CB -0.674 62.578 63.200 0.086 0.000 0.818 248 S HN 0.115 nan 8.310 nan 0.000 0.472 249 L N 1.933 123.083 121.223 -0.122 0.000 2.131 249 L HA -0.001 4.339 4.340 0.000 0.000 0.210 249 L C 2.437 179.243 176.870 -0.107 0.000 1.092 249 L CA 1.488 56.231 54.840 -0.161 0.000 0.759 249 L CB -1.437 40.408 42.059 -0.357 0.000 0.903 249 L HN 0.375 nan 8.230 nan 0.000 0.435 250 G N -1.292 107.407 108.800 -0.168 0.000 2.433 250 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 250 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 250 G C 1.630 176.413 174.900 -0.195 0.000 1.186 250 G CA 1.058 46.044 45.100 -0.190 0.000 0.779 250 G HN 0.256 nan 8.290 nan 0.000 0.543 251 V N 1.019 120.729 119.914 -0.340 0.000 2.332 251 V HA -0.187 3.933 4.120 0.000 0.000 0.248 251 V C 2.787 178.892 176.094 0.019 0.000 1.055 251 V CA 1.709 63.872 62.300 -0.228 0.000 1.038 251 V CB -0.424 31.276 31.823 -0.205 0.000 0.651 251 V HN 0.375 nan 8.190 nan 0.000 0.450 252 I N -0.679 119.925 120.570 0.056 0.000 2.142 252 I HA -0.324 3.846 4.170 0.000 0.000 0.240 252 I C 2.544 178.808 176.117 0.245 0.000 1.078 252 I CA 2.225 63.640 61.300 0.193 0.000 1.343 252 I CB -0.346 37.730 38.000 0.127 0.000 1.046 252 I HN 0.301 nan 8.210 nan 0.000 0.405 253 M N -0.301 119.414 119.600 0.192 0.000 2.106 253 M HA -0.338 4.142 4.480 0.000 0.000 0.259 253 M C 2.447 178.886 176.300 0.232 0.000 1.068 253 M CA 2.091 57.529 55.300 0.230 0.000 1.100 253 M CB -0.419 32.307 32.600 0.210 0.000 1.351 253 M HN 0.252 nan 8.290 nan 0.000 0.404 254 Y N 1.108 121.480 120.300 0.119 0.000 2.081 254 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 254 Y C 1.888 177.849 175.900 0.101 0.000 1.163 254 Y CA 2.552 60.783 58.100 0.219 0.000 1.135 254 Y CB -0.473 38.014 38.460 0.045 0.000 0.970 254 Y HN 0.292 nan 8.280 nan 0.000 0.498 255 I N -0.336 120.383 120.570 0.248 0.000 2.264 255 I HA -0.348 3.822 4.170 0.000 0.000 0.248 255 I C 2.427 178.455 176.117 -0.148 0.000 1.111 255 I CA 1.213 62.476 61.300 -0.062 0.000 1.382 255 I CB -0.491 37.346 38.000 -0.271 0.000 1.060 255 I HN 0.291 nan 8.210 nan 0.000 0.418 256 L N 0.060 121.354 121.223 0.119 0.000 2.131 256 L HA -0.192 4.148 4.340 0.000 0.000 0.210 256 L C 2.360 179.308 176.870 0.130 0.000 1.092 256 L CA 1.350 56.349 54.840 0.264 0.000 0.759 256 L CB -0.181 42.127 42.059 0.415 0.000 0.903 256 L HN 0.311 nan 8.230 nan 0.000 0.435 257 L N -1.382 119.763 121.223 -0.130 0.000 2.307 257 L HA -0.112 4.228 4.340 0.000 0.000 0.211 257 L C 2.331 178.795 176.870 -0.676 0.000 1.099 257 L CA 0.581 55.186 54.840 -0.390 0.000 0.816 257 L CB -0.106 41.567 42.059 -0.643 0.000 0.952 257 L HN 0.513 nan 8.230 nan 0.000 0.455 258 C N -3.838 115.011 119.300 -0.752 0.000 3.480 258 C HA 0.636 5.096 4.460 0.000 0.000 0.480 258 C C 1.573 176.273 174.990 -0.483 0.000 1.410 258 C CA 0.185 58.730 59.018 -0.790 0.000 2.172 258 C CB 0.591 27.610 27.740 -1.200 0.000 3.162 258 C HN 0.559 nan 8.230 nan 0.000 0.635 259 G N 0.364 108.900 108.800 -0.439 0.000 2.168 259 G HA2 0.003 3.963 3.960 0.000 0.000 0.197 259 G HA3 0.003 3.963 3.960 0.000 0.000 0.197 259 G C -0.345 174.447 174.900 -0.180 0.000 0.997 259 G CA 0.557 45.491 45.100 -0.276 0.000 0.658 259 G HN 1.565 nan 8.290 nan 0.000 0.513 260 Y N -2.533 117.733 120.300 -0.057 0.000 2.638 260 Y HA 0.799 5.349 4.550 0.000 0.000 0.335 260 Y C -3.078 172.908 175.900 0.143 0.000 1.155 260 Y CA -3.268 54.822 58.100 -0.017 0.000 1.046 260 Y CB 0.222 38.653 38.460 -0.048 0.000 1.303 260 Y HN 0.045 nan 8.280 nan 0.000 0.460 261 P HA 0.218 nan 4.420 nan 0.000 0.274 261 P C -2.134 175.221 177.300 0.093 0.000 1.231 261 P CA -1.538 61.669 63.100 0.178 0.000 0.790 261 P CB 0.874 32.684 31.700 0.183 0.000 0.951 262 P HA -0.049 nan 4.420 nan 0.000 0.221 262 P C -0.341 176.431 177.300 -0.880 0.000 1.150 262 P CA 1.310 63.588 63.100 -1.370 0.000 0.800 262 P CB 0.141 30.470 31.700 -2.286 0.000 0.787 263 F N 0.329 120.204 119.950 -0.125 0.000 2.493 263 F HA 0.457 4.984 4.527 0.000 0.000 0.329 263 F C 0.184 175.997 175.800 0.021 0.000 1.126 263 F CA -1.234 56.697 58.000 -0.115 0.000 0.937 263 F CB 1.391 40.340 39.000 -0.084 0.000 1.146 263 F HN -0.133 nan 8.300 nan 0.000 0.442 264 Y N -0.772 119.618 120.300 0.150 0.000 2.644 264 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 264 Y C -0.493 175.449 175.900 0.069 0.000 1.119 264 Y CA -1.946 56.209 58.100 0.092 0.000 1.060 264 Y CB 0.927 39.420 38.460 0.055 0.000 1.294 264 Y HN 0.414 nan 8.280 nan 0.000 0.472 265 S N 2.735 118.567 115.700 0.219 0.000 2.481 265 S HA 0.247 4.717 4.470 0.000 0.000 0.276 265 S C -0.215 174.477 174.600 0.154 0.000 1.247 265 S CA -0.707 57.565 58.200 0.120 0.000 1.053 265 S CB -0.628 62.630 63.200 0.096 0.000 0.925 265 S HN 0.867 nan 8.310 nan 0.000 0.491 273 P HA 0.193 nan 4.420 nan 0.000 0.220 273 P C 1.688 178.964 177.300 -0.039 0.000 1.152 273 P CA 1.623 64.704 63.100 -0.032 0.000 0.812 273 P CB -0.789 30.896 31.700 -0.025 0.000 0.792 274 G N 0.654 109.435 108.800 -0.033 0.000 2.446 274 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 274 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 274 G C 1.626 176.493 174.900 -0.056 0.000 1.168 274 G CA 1.040 46.116 45.100 -0.040 0.000 0.771 274 G HN 0.242 nan 8.290 nan 0.000 0.551 275 M N -0.321 119.246 119.600 -0.055 0.000 2.175 275 M HA 0.045 4.525 4.480 0.000 0.000 0.264 275 M C 2.501 178.751 176.300 -0.082 0.000 1.063 275 M CA 1.639 56.901 55.300 -0.063 0.000 1.119 275 M CB -0.057 32.524 32.600 -0.032 0.000 1.377 275 M HN 0.153 nan 8.290 nan 0.000 0.415 276 K N -0.365 119.986 120.400 -0.081 0.000 2.147 276 K HA -0.081 4.239 4.320 0.000 0.000 0.205 276 K C 1.647 178.168 176.600 -0.131 0.000 1.049 276 K CA 1.926 58.145 56.287 -0.113 0.000 0.936 276 K CB -0.225 32.222 32.500 -0.088 0.000 0.722 276 K HN 0.368 nan 8.250 nan 0.000 0.446 277 T N 0.038 114.535 114.554 -0.096 0.000 2.737 277 T HA -0.074 4.276 4.350 0.000 0.000 0.265 277 T C 1.684 176.331 174.700 -0.088 0.000 1.038 277 T CA 1.235 63.284 62.100 -0.085 0.000 1.144 277 T CB -0.139 68.694 68.868 -0.057 0.000 0.866 277 T HN 0.221 nan 8.240 nan 0.000 0.434 278 R N 0.454 120.912 120.500 -0.069 0.000 2.127 278 R HA 0.005 4.345 4.340 0.000 0.000 0.238 278 R C 2.339 178.556 176.300 -0.139 0.000 1.134 278 R CA 1.164 57.261 56.100 -0.006 0.000 0.975 278 R CB -0.553 29.794 30.300 0.079 0.000 0.865 278 R HN 0.409 nan 8.270 nan 0.000 0.447 279 I N 0.197 120.505 120.570 -0.436 0.000 2.202 279 I HA -0.267 3.903 4.170 0.000 0.000 0.242 279 I C 2.592 178.457 176.117 -0.421 0.000 1.091 279 I CA 1.323 62.119 61.300 -0.840 0.000 1.368 279 I CB -0.235 37.350 38.000 -0.691 0.000 1.058 279 I HN 0.106 nan 8.210 nan 0.000 0.410 280 R N 0.127 120.464 120.500 -0.272 0.000 2.070 280 R HA -0.142 4.198 4.340 0.000 0.000 0.233 280 R C 2.297 178.536 176.300 -0.100 0.000 1.137 280 R CA 1.406 57.395 56.100 -0.186 0.000 0.945 280 R CB -0.243 29.970 30.300 -0.145 0.000 0.845 280 R HN 0.263 nan 8.270 nan 0.000 0.430 281 M N -0.916 118.647 119.600 -0.062 0.000 2.296 281 M HA 0.018 4.498 4.480 0.000 0.000 0.265 281 M C 1.221 177.562 176.300 0.068 0.000 1.064 281 M CA 1.304 56.602 55.300 -0.002 0.000 1.109 281 M CB -0.733 31.868 32.600 0.002 0.000 1.396 281 M HN 0.498 nan 8.290 nan 0.000 0.430 282 G N 2.274 111.145 108.800 0.118 0.000 2.198 282 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 282 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 282 G C -0.055 175.104 174.900 0.431 0.000 1.042 282 G CA 0.329 45.641 45.100 0.354 0.000 0.791 282 G HN 0.680 nan 8.290 nan 0.000 0.502 283 Q N -0.504 119.499 119.800 0.337 0.000 2.349 283 Q HA 0.652 4.992 4.340 0.000 0.000 0.254 283 Q C -0.088 176.067 176.000 0.258 0.000 0.980 283 Q CA -0.746 55.169 55.803 0.186 0.000 0.924 283 Q CB 0.597 29.371 28.738 0.060 0.000 1.209 283 Q HN 0.987 nan 8.270 nan 0.000 0.445 284 Y N -0.545 119.670 120.300 -0.142 0.000 2.728 284 Y HA 0.704 5.254 4.550 0.000 0.000 0.330 284 Y C -1.094 174.567 175.900 -0.399 0.000 1.234 284 Y CA -1.421 56.441 58.100 -0.397 0.000 1.070 284 Y CB 1.303 39.230 38.460 -0.888 0.000 1.300 284 Y HN 0.726 nan 8.280 nan 0.000 0.467 285 E N -0.022 119.906 120.200 -0.452 0.000 2.458 285 E HA 0.544 4.894 4.350 0.000 0.000 0.278 285 E C -2.023 174.166 176.600 -0.686 0.000 1.004 285 E CA -1.061 55.010 56.400 -0.548 0.000 0.823 285 E CB 2.237 31.800 29.700 -0.227 0.000 1.396 285 E HN 0.523 nan 8.360 nan 0.000 0.463 286 F N 1.117 120.848 119.950 -0.366 0.000 2.532 286 F HA 0.323 4.850 4.527 0.000 0.000 0.313 286 F C -2.033 173.596 175.800 -0.284 0.000 1.301 286 F CA -1.898 55.659 58.000 -0.738 0.000 1.154 286 F CB 0.908 39.504 39.000 -0.674 0.000 1.335 286 F HN 0.105 nan 8.300 nan 0.000 0.542 287 P HA -0.009 nan 4.420 nan 0.000 0.269 287 P C -0.409 177.073 177.300 0.304 0.000 1.215 287 P CA -0.015 63.205 63.100 0.199 0.000 0.780 287 P CB 0.815 32.624 31.700 0.183 0.000 0.898 288 N N 2.668 121.472 118.700 0.174 0.000 2.513 288 N HA 0.145 4.886 4.740 0.000 0.000 0.274 288 N C -1.079 174.464 175.510 0.055 0.000 1.189 288 N CA -1.156 51.964 53.050 0.117 0.000 0.975 288 N CB 0.180 38.714 38.487 0.079 0.000 1.157 288 N HN 0.400 nan 8.380 nan 0.000 0.465 289 P HA -0.033 nan 4.420 nan 0.000 0.221 289 P C 0.659 177.830 177.300 -0.214 0.000 1.155 289 P CA 0.878 63.920 63.100 -0.096 0.000 0.812 289 P CB 0.457 32.071 31.700 -0.143 0.000 0.801 290 E N 0.327 120.335 120.200 -0.320 0.000 2.113 290 E HA -0.222 4.128 4.350 0.000 0.000 0.210 290 E C 1.547 177.996 176.600 -0.253 0.000 1.040 290 E CA 1.553 57.712 56.400 -0.402 0.000 0.847 290 E CB -1.240 28.357 29.700 -0.172 0.000 0.755 290 E HN 0.528 nan 8.360 nan 0.000 0.459 291 W N 0.984 122.262 121.300 -0.036 0.000 3.278 291 W HA 0.147 4.807 4.660 0.000 0.000 0.308 291 W C 2.209 178.718 176.519 -0.017 0.000 1.253 291 W CA 0.438 57.770 57.345 -0.022 0.000 1.759 291 W CB -0.088 29.388 29.460 0.026 0.000 1.093 291 W HN -0.040 nan 8.180 nan 0.000 0.648 292 S N 0.351 116.150 115.700 0.165 0.000 2.419 292 S HA -0.209 4.261 4.470 0.000 0.000 0.235 292 S C 1.201 175.847 174.600 0.076 0.000 1.019 292 S CA 1.389 59.657 58.200 0.113 0.000 0.982 292 S CB -0.265 62.989 63.200 0.090 0.000 0.789 292 S HN 0.450 nan 8.310 nan 0.000 0.490 293 E N 0.479 120.716 120.200 0.062 0.000 2.501 293 E HA 0.200 4.550 4.350 0.000 0.000 0.201 293 E C -0.752 175.853 176.600 0.008 0.000 1.016 293 E CA -0.136 56.282 56.400 0.029 0.000 0.920 293 E CB 0.682 30.395 29.700 0.021 0.000 1.023 293 E HN 0.208 nan 8.360 nan 0.000 0.474 294 V N 2.803 122.726 119.914 0.016 0.000 2.461 294 V HA 0.042 4.162 4.120 0.000 0.000 0.275 294 V C 0.622 176.701 176.094 -0.024 0.000 1.047 294 V CA -0.444 61.850 62.300 -0.010 0.000 0.955 294 V CB 1.196 33.043 31.823 0.039 0.000 0.988 294 V HN 0.200 nan 8.190 nan 0.000 0.471 295 S N 3.141 118.807 115.700 -0.056 0.000 2.600 295 S HA 0.154 4.624 4.470 0.000 0.000 0.265 295 S C 0.998 175.523 174.600 -0.126 0.000 1.325 295 S CA -0.194 57.967 58.200 -0.066 0.000 1.002 295 S CB 1.089 64.269 63.200 -0.033 0.000 0.921 295 S HN 0.779 nan 8.310 nan 0.000 0.554 296 E N 0.565 120.704 120.200 -0.101 0.000 2.204 296 E HA -0.163 4.187 4.350 0.000 0.000 0.194 296 E C 1.801 178.328 176.600 -0.121 0.000 0.989 296 E CA 1.648 57.974 56.400 -0.125 0.000 0.824 296 E CB -0.319 29.339 29.700 -0.071 0.000 0.756 296 E HN 0.836 nan 8.360 nan 0.000 0.477 297 E N -0.418 119.734 120.200 -0.079 0.000 2.047 297 E HA -0.132 4.218 4.350 0.000 0.000 0.191 297 E C 1.935 178.464 176.600 -0.118 0.000 0.987 297 E CA 1.413 57.795 56.400 -0.030 0.000 0.799 297 E CB 0.080 29.804 29.700 0.040 0.000 0.752 297 E HN 0.202 nan 8.360 nan 0.000 0.449 298 V N 1.779 121.527 119.914 -0.276 0.000 2.261 298 V HA -0.267 3.853 4.120 0.000 0.000 0.246 298 V C 2.343 178.207 176.094 -0.383 0.000 1.047 298 V CA 2.184 64.164 62.300 -0.534 0.000 1.015 298 V CB -0.510 30.903 31.823 -0.682 0.000 0.642 298 V HN 0.255 nan 8.190 nan 0.000 0.446 299 K N -0.652 119.509 120.400 -0.398 0.000 2.160 299 K HA -0.242 4.078 4.320 0.000 0.000 0.206 299 K C 2.050 178.490 176.600 -0.266 0.000 1.047 299 K CA 1.783 57.691 56.287 -0.631 0.000 0.930 299 K CB -0.299 31.531 32.500 -1.117 0.000 0.720 299 K HN 0.297 nan 8.250 nan 0.000 0.450 300 M N 0.750 120.254 119.600 -0.160 0.000 2.419 300 M HA -0.020 4.460 4.480 0.000 0.000 0.264 300 M C 1.720 178.037 176.300 0.028 0.000 1.082 300 M CA 0.942 56.228 55.300 -0.023 0.000 1.119 300 M CB -0.042 32.558 32.600 -0.000 0.000 1.398 300 M HN 0.086 nan 8.290 nan 0.000 0.453 301 L N -0.309 120.889 121.223 -0.041 0.000 2.095 301 L HA 0.053 4.393 4.340 0.000 0.000 0.204 301 L C 1.974 178.850 176.870 0.011 0.000 1.080 301 L CA 1.690 56.496 54.840 -0.057 0.000 0.759 301 L CB -0.660 41.187 42.059 -0.353 0.000 0.914 301 L HN 0.329 nan 8.230 nan 0.000 0.439 302 I N -0.520 120.059 120.570 0.015 0.000 2.208 302 I HA -0.314 3.856 4.170 0.000 0.000 0.245 302 I C 2.574 178.786 176.117 0.158 0.000 1.097 302 I CA 1.197 62.565 61.300 0.113 0.000 1.363 302 I CB -0.356 37.803 38.000 0.265 0.000 1.051 302 I HN 0.268 nan 8.210 nan 0.000 0.413 303 R N 0.338 120.981 120.500 0.239 0.000 2.152 303 R HA -0.145 4.195 4.340 0.000 0.000 0.232 303 R C 1.981 178.392 176.300 0.184 0.000 1.117 303 R CA 1.073 57.340 56.100 0.278 0.000 0.981 303 R CB -0.347 30.112 30.300 0.264 0.000 0.870 303 R HN 0.457 nan 8.270 nan 0.000 0.451 304 N N 0.259 119.043 118.700 0.141 0.000 2.373 304 N HA -0.003 4.737 4.740 0.000 0.000 0.181 304 N C 1.355 176.945 175.510 0.133 0.000 1.082 304 N CA 0.271 53.403 53.050 0.136 0.000 0.885 304 N CB 0.409 38.977 38.487 0.135 0.000 0.977 304 N HN 0.194 nan 8.380 nan 0.000 0.462 305 L N 0.214 121.498 121.223 0.103 0.000 2.354 305 L HA 0.142 4.482 4.340 0.000 0.000 0.212 305 L C 1.568 178.466 176.870 0.046 0.000 1.091 305 L CA 0.333 55.218 54.840 0.075 0.000 0.828 305 L CB 0.145 42.221 42.059 0.028 0.000 0.973 305 L HN 0.081 nan 8.230 nan 0.000 0.461 306 L N -0.237 120.978 121.223 -0.013 0.000 2.629 306 L HA 0.096 4.436 4.340 0.000 0.000 0.230 306 L C 0.328 177.373 176.870 0.291 0.000 1.151 306 L CA -0.274 54.517 54.840 -0.082 0.000 0.924 306 L CB -0.181 41.625 42.059 -0.421 0.000 1.137 306 L HN 0.007 nan 8.230 nan 0.000 0.457 307 K N 0.676 121.234 120.400 0.263 0.000 2.491 307 K HA -0.043 4.277 4.320 0.000 0.000 0.279 307 K C 1.294 178.060 176.600 0.277 0.000 1.026 307 K CA 0.276 56.710 56.287 0.246 0.000 1.070 307 K CB 0.854 33.458 32.500 0.174 0.000 0.887 307 K HN -0.036 nan 8.250 nan 0.000 0.481 308 T N 1.696 116.378 114.554 0.213 0.000 2.746 308 T HA -0.176 4.174 4.350 0.000 0.000 0.267 308 T C 0.391 175.103 174.700 0.020 0.000 1.039 308 T CA 1.286 63.449 62.100 0.105 0.000 1.142 308 T CB -0.027 68.881 68.868 0.067 0.000 0.866 308 T HN 0.521 nan 8.240 nan 0.000 0.444 309 E N 2.265 122.489 120.200 0.040 0.000 2.217 309 E HA 0.095 4.445 4.350 0.000 0.000 0.279 309 E C -1.594 175.021 176.600 0.024 0.000 1.068 309 E CA -2.370 54.035 56.400 0.009 0.000 0.882 309 E CB 1.196 30.904 29.700 0.014 0.000 1.039 309 E HN 0.098 nan 8.360 nan 0.000 0.418 310 P HA -0.193 nan 4.420 nan 0.000 0.216 310 P C 0.856 178.172 177.300 0.027 0.000 1.150 310 P CA 1.657 64.770 63.100 0.022 0.000 0.837 310 P CB -0.116 31.582 31.700 -0.004 0.000 0.786 311 T N -3.549 110.999 114.554 -0.011 0.000 3.072 311 T HA -0.043 4.307 4.350 0.000 0.000 0.266 311 T C 1.801 176.512 174.700 0.018 0.000 1.127 311 T CA 0.655 62.744 62.100 -0.018 0.000 1.107 311 T CB -0.720 68.113 68.868 -0.059 0.000 0.910 311 T HN 0.219 nan 8.240 nan 0.000 0.513 312 Q N 0.011 119.834 119.800 0.038 0.000 2.424 312 Q HA 0.208 4.548 4.340 0.000 0.000 0.204 312 Q C 1.168 177.218 176.000 0.085 0.000 0.933 312 Q CA -0.061 55.776 55.803 0.057 0.000 0.929 312 Q CB 0.282 29.056 28.738 0.061 0.000 1.037 312 Q HN 0.493 nan 8.270 nan 0.000 0.511 313 R N 0.854 121.413 120.500 0.097 0.000 2.615 313 R HA 0.238 4.578 4.340 0.000 0.000 0.270 313 R C -0.131 176.245 176.300 0.127 0.000 1.081 313 R CA -0.146 56.031 56.100 0.128 0.000 1.154 313 R CB 0.617 31.006 30.300 0.149 0.000 1.063 313 R HN 0.055 nan 8.270 nan 0.000 0.519 314 M N 2.472 122.159 119.600 0.145 0.000 2.211 314 M HA 0.118 4.598 4.480 0.000 0.000 0.356 314 M C -0.209 176.192 176.300 0.168 0.000 1.216 314 M CA -0.117 55.280 55.300 0.162 0.000 1.134 314 M CB 1.113 33.833 32.600 0.198 0.000 1.564 314 M HN 0.768 nan 8.290 nan 0.000 0.463 315 T N 1.532 116.187 114.554 0.169 0.000 2.849 315 T HA 0.199 4.549 4.350 0.000 0.000 0.284 315 T C 0.899 175.726 174.700 0.211 0.000 1.004 315 T CA -0.858 61.349 62.100 0.177 0.000 1.021 315 T CB 0.968 69.930 68.868 0.156 0.000 1.013 315 T HN 0.727 nan 8.240 nan 0.000 0.527 316 I N 1.191 121.891 120.570 0.217 0.000 2.454 316 I HA -0.062 4.108 4.170 0.000 0.000 0.254 316 I C 2.319 178.584 176.117 0.247 0.000 1.156 316 I CA 1.671 63.086 61.300 0.191 0.000 1.433 316 I CB -0.881 37.174 38.000 0.091 0.000 1.082 316 I HN 0.902 nan 8.210 nan 0.000 0.432 317 T N 0.112 114.788 114.554 0.203 0.000 2.737 317 T HA -0.142 4.208 4.350 0.000 0.000 0.265 317 T C 1.734 176.544 174.700 0.183 0.000 1.038 317 T CA 1.609 63.814 62.100 0.174 0.000 1.144 317 T CB -0.208 68.742 68.868 0.136 0.000 0.866 317 T HN 0.425 nan 8.240 nan 0.000 0.434 318 E N 0.491 120.804 120.200 0.188 0.000 2.049 318 E HA -0.161 4.189 4.350 0.000 0.000 0.198 318 E C 1.846 178.594 176.600 0.246 0.000 1.007 318 E CA 1.388 57.901 56.400 0.189 0.000 0.809 318 E CB -0.361 29.448 29.700 0.181 0.000 0.749 318 E HN 0.494 nan 8.360 nan 0.000 0.450 319 F N 0.890 120.919 119.950 0.131 0.000 2.120 319 F HA -0.275 4.252 4.527 0.000 0.000 0.300 319 F C 2.092 177.980 175.800 0.148 0.000 1.095 319 F CA 1.345 59.427 58.000 0.136 0.000 1.249 319 F CB 0.027 39.085 39.000 0.096 0.000 0.995 319 F HN 0.000 nan 8.300 nan 0.000 0.480 320 M N 0.205 119.953 119.600 0.248 0.000 2.319 320 M HA -0.106 4.374 4.480 0.000 0.000 0.265 320 M C 1.309 177.631 176.300 0.037 0.000 1.068 320 M CA 1.125 56.492 55.300 0.112 0.000 1.118 320 M CB -1.394 31.317 32.600 0.184 0.000 1.395 320 M HN 0.157 nan 8.290 nan 0.000 0.435 321 N N -0.528 118.214 118.700 0.071 0.000 2.461 321 N HA -0.051 4.689 4.740 0.000 0.000 0.188 321 N C 0.467 175.999 175.510 0.037 0.000 1.134 321 N CA 0.206 53.283 53.050 0.046 0.000 0.878 321 N CB -0.443 38.075 38.487 0.052 0.000 0.972 321 N HN 0.332 nan 8.380 nan 0.000 0.456 322 H N 1.487 120.523 119.070 -0.057 0.000 2.928 322 H HA 0.023 4.579 4.556 0.000 0.000 0.338 322 H C -1.492 173.816 175.328 -0.034 0.000 1.047 322 H CA -0.980 55.042 56.048 -0.045 0.000 1.435 322 H CB 1.349 31.058 29.762 -0.087 0.000 1.428 322 H HN -0.027 nan 8.280 nan 0.000 0.590 323 P HA -0.156 nan 4.420 nan 0.000 0.218 323 P C 1.356 178.761 177.300 0.174 0.000 1.148 323 P CA 1.193 64.302 63.100 0.014 0.000 0.822 323 P CB -0.150 31.505 31.700 -0.074 0.000 0.784 324 W N -0.311 121.163 121.300 0.289 0.000 2.425 324 W HA -0.082 4.578 4.660 0.000 0.000 0.277 324 W C 1.547 178.055 176.519 -0.019 0.000 1.231 324 W CA 1.147 58.558 57.345 0.110 0.000 1.248 324 W CB -0.200 29.298 29.460 0.063 0.000 1.117 324 W HN -0.193 nan 8.180 nan 0.000 0.568 325 I N -0.434 120.132 120.570 -0.006 0.000 2.729 325 I HA -0.064 4.106 4.170 0.000 0.000 0.256 325 I C 2.177 178.197 176.117 -0.162 0.000 1.115 325 I CA 0.967 62.136 61.300 -0.218 0.000 1.446 325 I CB -1.355 36.442 38.000 -0.338 0.000 1.176 325 I HN 0.027 nan 8.210 nan 0.000 0.446 326 M N 0.502 120.054 119.600 -0.079 0.000 2.446 326 M HA -0.141 4.339 4.480 0.000 0.000 0.263 326 M C 0.568 176.824 176.300 -0.072 0.000 1.066 326 M CA 1.777 57.043 55.300 -0.057 0.000 1.087 326 M CB 0.013 32.598 32.600 -0.026 0.000 1.406 326 M HN 0.139 nan 8.290 nan 0.000 0.459 327 Q N -0.895 118.846 119.800 -0.100 0.000 2.333 327 Q HA 0.241 4.581 4.340 0.000 0.000 0.365 327 Q C 0.837 176.734 176.000 -0.171 0.000 0.882 327 Q CA -0.254 55.486 55.803 -0.106 0.000 1.124 327 Q CB 0.692 29.390 28.738 -0.067 0.000 1.345 327 Q HN 0.322 nan 8.270 nan 0.000 0.409 328 S N -0.170 115.387 115.700 -0.238 0.000 2.389 328 S HA -0.235 4.235 4.470 0.000 0.000 0.231 328 S C 1.812 176.278 174.600 -0.222 0.000 1.052 328 S CA 2.091 60.097 58.200 -0.324 0.000 1.053 328 S CB -0.210 62.815 63.200 -0.291 0.000 0.886 328 S HN 0.503 nan 8.310 nan 0.000 0.456 329 T N 1.691 116.156 114.554 -0.149 0.000 2.869 329 T HA -0.164 4.186 4.350 0.000 0.000 0.270 329 T C 1.400 176.043 174.700 -0.096 0.000 1.082 329 T CA 1.716 63.752 62.100 -0.107 0.000 1.123 329 T CB -0.244 68.578 68.868 -0.077 0.000 0.856 329 T HN 0.758 nan 8.240 nan 0.000 0.499 330 K N 0.598 120.937 120.400 -0.102 0.000 2.536 330 K HA 0.363 4.683 4.320 0.000 0.000 0.203 330 K C 0.024 176.583 176.600 -0.069 0.000 1.063 330 K CA -0.466 55.777 56.287 -0.072 0.000 1.063 330 K CB 0.574 33.044 32.500 -0.051 0.000 0.843 330 K HN 0.190 nan 8.250 nan 0.000 0.521 331 V N 0.997 120.842 119.914 -0.115 0.000 2.509 331 V HA 0.506 4.626 4.120 0.000 0.000 0.284 331 V C -2.512 173.547 176.094 -0.058 0.000 1.047 331 V CA -2.217 60.036 62.300 -0.077 0.000 0.952 331 V CB 0.673 32.383 31.823 -0.189 0.000 0.988 331 V HN 0.169 nan 8.190 nan 0.000 0.469 332 P HA 0.062 nan 4.420 nan 0.000 0.267 332 P C -0.330 176.945 177.300 -0.041 0.000 1.200 332 P CA 0.176 63.265 63.100 -0.018 0.000 0.772 332 P CB 0.434 32.137 31.700 0.005 0.000 0.855 333 Q N 0.029 119.796 119.800 -0.055 0.000 2.292 333 Q HA 0.030 4.370 4.340 0.000 0.000 0.247 333 Q C 0.688 176.644 176.000 -0.073 0.000 0.911 333 Q CA 0.197 55.954 55.803 -0.077 0.000 0.948 333 Q CB -0.630 28.064 28.738 -0.072 0.000 1.093 333 Q HN 0.485 nan 8.270 nan 0.000 0.428 334 T N 2.136 116.657 114.554 -0.056 0.000 2.902 334 T HA 0.126 4.476 4.350 0.000 0.000 0.301 334 T C -2.326 172.324 174.700 -0.083 0.000 1.012 334 T CA -1.363 60.704 62.100 -0.054 0.000 1.151 334 T CB 0.681 69.531 68.868 -0.031 0.000 0.946 334 T HN 0.076 nan 8.240 nan 0.000 0.542 335 P HA 0.288 nan 4.420 nan 0.000 0.281 335 P C -0.858 176.363 177.300 -0.130 0.000 1.252 335 P CA -0.655 62.379 63.100 -0.109 0.000 0.778 335 P CB 0.725 32.359 31.700 -0.109 0.000 0.895 336 L N 3.348 124.507 121.223 -0.107 0.000 2.365 336 L HA 0.320 4.660 4.340 0.000 0.000 0.267 336 L C 1.826 178.628 176.870 -0.113 0.000 1.033 336 L CA -0.461 54.328 54.840 -0.084 0.000 0.802 336 L CB -0.279 41.767 42.059 -0.021 0.000 1.267 336 L HN 0.449 nan 8.230 nan 0.000 0.457 337 H N -0.369 118.648 119.070 -0.088 0.000 2.539 337 H HA 0.061 4.617 4.556 0.000 0.000 0.269 337 H C 0.940 176.244 175.328 -0.040 0.000 0.980 337 H CA 0.560 56.577 56.048 -0.052 0.000 1.152 337 H CB 0.333 30.060 29.762 -0.058 0.000 1.407 337 H HN 0.663 nan 8.280 nan 0.000 0.564 338 T N 0.270 114.861 114.554 0.061 0.000 2.635 338 T HA -0.229 4.121 4.350 0.000 0.000 0.267 338 T C 2.297 176.997 174.700 0.000 0.000 1.040 338 T CA 1.932 64.035 62.100 0.006 0.000 1.156 338 T CB -0.221 68.683 68.868 0.060 0.000 0.863 338 T HN 0.300 nan 8.240 nan 0.000 0.430 339 S N 0.691 116.407 115.700 0.027 0.000 2.383 339 S HA -0.105 4.365 4.470 0.000 0.000 0.227 339 S C 2.209 176.821 174.600 0.019 0.000 1.026 339 S CA 0.748 58.954 58.200 0.010 0.000 0.981 339 S CB -0.184 63.033 63.200 0.028 0.000 0.818 339 S HN 0.372 nan 8.310 nan 0.000 0.472 340 R N 0.569 121.089 120.500 0.033 0.000 2.070 340 R HA -0.026 4.314 4.340 0.000 0.000 0.233 340 R C 2.307 178.634 176.300 0.045 0.000 1.137 340 R CA 1.511 57.635 56.100 0.039 0.000 0.945 340 R CB -1.294 29.037 30.300 0.051 0.000 0.845 340 R HN 0.381 nan 8.270 nan 0.000 0.430 341 V N 1.872 121.824 119.914 0.063 0.000 2.287 341 V HA -0.233 3.887 4.120 0.000 0.000 0.248 341 V C 2.463 178.577 176.094 0.035 0.000 1.053 341 V CA 1.528 63.867 62.300 0.065 0.000 1.027 341 V CB -0.528 31.359 31.823 0.106 0.000 0.646 341 V HN 0.122 nan 8.190 nan 0.000 0.447 342 L N -0.122 121.106 121.223 0.009 0.000 2.046 342 L HA -0.159 4.181 4.340 0.000 0.000 0.208 342 L C 2.378 179.256 176.870 0.012 0.000 1.077 342 L CA 1.808 56.644 54.840 -0.006 0.000 0.747 342 L CB -0.996 41.050 42.059 -0.021 0.000 0.896 342 L HN 0.302 nan 8.230 nan 0.000 0.432 343 K N -0.134 120.276 120.400 0.016 0.000 2.211 343 K HA -0.135 4.185 4.320 0.000 0.000 0.204 343 K C 0.192 176.802 176.600 0.018 0.000 1.047 343 K CA 0.816 57.114 56.287 0.018 0.000 0.935 343 K CB -0.131 32.379 32.500 0.018 0.000 0.728 343 K HN 0.453 nan 8.250 nan 0.000 0.452 344 E N 2.168 122.379 120.200 0.018 0.000 1.996 344 E HA 0.115 4.465 4.350 0.000 0.000 0.280 344 E C -0.872 175.734 176.600 0.011 0.000 1.092 344 E CA 0.014 56.422 56.400 0.013 0.000 0.862 344 E CB 0.665 30.372 29.700 0.012 0.000 1.066 344 E HN 0.085 nan 8.360 nan 0.000 0.396 345 D N 0.000 120.408 120.400 0.013 0.000 6.856 345 D HA 0.000 4.640 4.640 0.000 0.000 0.175 345 D CA 0.000 54.009 54.000 0.015 0.000 0.868 345 D CB 0.000 40.810 40.800 0.018 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683