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 2jbp_1_G DATA FIRST_RESID 45 DATA SEQUENCE QFHVKSGLQI KKNAIIDDYK VTSQVLGLGI NGKVLQIFNK RTQEKFALKM DATA SEQUENCE LQDCPKARRE VELHWRASQC PHIVRIVDVY ENLYAGRKCL LIVMECLDGG DATA SEQUENCE ELFSRIQDRX XXAFTEREAS EIMKSIGEAI QYLHSINIAH RDVKPENLLY DATA SEQUENCE TSKRPNAILK LTDFGFAKET TSXXXXXXXX XXPYYVAPEV LGPEKYDKSC DATA SEQUENCE DMWSLGVIMY ILLCGYPPFY SNXXXXXSPG MKTRIRMGQY EFPNPEWSEV DATA SEQUENCE SEEVKMLIRN LLKTEPTQRM TITEFMNHPW IMQSTKVPQT PLHTSRVLKE DATA SEQUENCE DKERWE 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 176.190 176.000 0.317 0.000 1.003 45 Q CA 0.000 55.913 55.803 0.184 0.000 1.022 45 Q CB 0.000 28.830 28.738 0.154 0.000 1.108 46 F N 1.412 121.427 119.950 0.108 0.000 2.902 46 F HA 0.174 4.701 4.527 0.000 0.000 0.286 46 F C -2.009 173.865 175.800 0.123 0.000 0.888 46 F CA -0.301 57.758 58.000 0.099 0.000 1.231 46 F CB 0.502 39.535 39.000 0.054 0.000 1.473 46 F HN 0.669 nan 8.300 nan 0.000 0.794 47 H N 5.463 124.329 119.070 -0.338 0.000 2.702 47 H HA 0.563 5.119 4.556 0.000 0.000 0.252 47 H C -1.041 174.142 175.328 -0.241 0.000 1.493 47 H CA -0.134 55.792 56.048 -0.204 0.000 1.273 47 H CB 1.347 31.036 29.762 -0.122 0.000 1.537 47 H HN 0.345 nan 8.280 nan 0.000 0.547 48 V N 4.909 124.682 119.914 -0.236 0.000 2.588 48 V HA 0.332 4.452 4.120 0.000 0.000 0.304 48 V C -0.968 175.090 176.094 -0.060 0.000 1.042 48 V CA -0.737 61.477 62.300 -0.144 0.000 0.877 48 V CB 1.830 33.637 31.823 -0.028 0.000 0.996 48 V HN 0.449 nan 8.190 nan 0.000 0.425 49 K N 3.174 123.562 120.400 -0.020 0.000 2.185 49 K HA 0.559 4.879 4.320 0.000 0.000 0.240 49 K C -0.036 176.615 176.600 0.085 0.000 0.983 49 K CA -0.358 55.937 56.287 0.013 0.000 0.873 49 K CB 1.876 34.369 32.500 -0.012 0.000 1.118 49 K HN 0.828 nan 8.250 nan 0.000 0.441 50 S N -0.337 115.439 115.700 0.125 0.000 2.617 50 S HA 0.503 4.973 4.470 0.000 0.000 0.269 50 S C 0.411 175.188 174.600 0.296 0.000 1.292 50 S CA -0.349 57.951 58.200 0.167 0.000 1.010 50 S CB 0.892 64.176 63.200 0.140 0.000 0.944 50 S HN 0.588 nan 8.310 nan 0.000 0.536 51 G N 0.837 109.752 108.800 0.192 0.000 2.547 51 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 51 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 51 G C -0.772 174.075 174.900 -0.088 0.000 1.211 51 G CA -0.866 44.340 45.100 0.177 0.000 0.950 51 G HN 0.811 nan 8.290 nan 0.000 0.504 52 L N -0.006 120.927 121.223 -0.484 0.000 2.315 52 L HA 0.435 4.775 4.340 0.000 0.000 0.283 52 L C 0.083 176.595 176.870 -0.598 0.000 1.089 52 L CA -0.576 53.586 54.840 -1.129 0.000 0.833 52 L CB 1.203 42.347 42.059 -1.524 0.000 1.170 52 L HN 0.426 nan 8.230 nan 0.000 0.442 53 Q N 5.407 124.900 119.800 -0.513 0.000 2.465 53 Q HA 0.360 4.700 4.340 0.000 0.000 0.237 53 Q C -0.842 174.965 176.000 -0.322 0.000 1.051 53 Q CA -0.444 55.167 55.803 -0.320 0.000 0.874 53 Q CB 0.175 28.777 28.738 -0.226 0.000 1.207 53 Q HN 0.597 nan 8.270 nan 0.000 0.508 54 I N 3.416 123.816 120.570 -0.282 0.000 2.668 54 I HA -0.000 4.170 4.170 0.000 0.000 0.285 54 I C 0.651 176.621 176.117 -0.246 0.000 1.168 54 I CA 0.437 61.583 61.300 -0.257 0.000 1.424 54 I CB 0.113 38.003 38.000 -0.184 0.000 1.377 54 I HN 0.536 nan 8.210 nan 0.000 0.560 55 K N 6.488 126.680 120.400 -0.347 0.000 2.174 55 K HA 0.223 4.543 4.320 0.000 0.000 0.275 55 K C 0.732 177.230 176.600 -0.169 0.000 1.015 55 K CA -0.668 55.404 56.287 -0.357 0.000 0.933 55 K CB 1.578 33.604 32.500 -0.791 0.000 1.025 55 K HN 0.355 nan 8.250 nan 0.000 0.463 56 K N 1.066 121.428 120.400 -0.063 0.000 2.370 56 K HA 0.019 4.339 4.320 0.000 0.000 0.194 56 K C 0.523 177.175 176.600 0.087 0.000 1.070 56 K CA 0.164 56.464 56.287 0.021 0.000 0.998 56 K CB 0.001 32.500 32.500 -0.001 0.000 0.911 56 K HN 0.703 nan 8.250 nan 0.000 0.533 57 N N 2.014 120.775 118.700 0.102 0.000 2.381 57 N HA 0.009 4.749 4.740 0.000 0.000 0.241 57 N C -0.004 175.613 175.510 0.178 0.000 1.279 57 N CA 0.074 53.200 53.050 0.126 0.000 0.896 57 N CB 0.622 39.177 38.487 0.114 0.000 1.118 57 N HN -0.083 nan 8.380 nan 0.000 0.438 58 A N 1.242 124.121 122.820 0.098 0.000 2.520 58 A HA 0.015 4.335 4.320 0.000 0.000 0.235 58 A C 1.412 179.002 177.584 0.009 0.000 1.065 58 A CA -0.409 51.661 52.037 0.055 0.000 0.764 58 A CB -0.151 18.869 19.000 0.034 0.000 1.002 58 A HN 0.876 nan 8.150 nan 0.000 0.502 59 I N 2.337 122.824 120.570 -0.138 0.000 2.761 59 I HA -0.108 4.062 4.170 0.000 0.000 0.261 59 I C 1.850 177.865 176.117 -0.168 0.000 1.198 59 I CA 1.104 62.129 61.300 -0.458 0.000 1.482 59 I CB -0.103 37.469 38.000 -0.713 0.000 1.100 59 I HN 0.827 nan 8.210 nan 0.000 0.445 60 I N -1.885 118.645 120.570 -0.068 0.000 2.614 60 I HA -0.191 3.979 4.170 0.000 0.000 0.258 60 I C 1.421 177.538 176.117 0.000 0.000 1.189 60 I CA 1.108 62.404 61.300 -0.007 0.000 1.462 60 I CB -1.031 36.975 38.000 0.010 0.000 1.092 60 I HN 0.068 nan 8.210 nan 0.000 0.442 61 D N 2.163 122.563 120.400 0.001 0.000 2.280 61 D HA -0.191 4.449 4.640 0.000 0.000 0.206 61 D C 1.297 177.581 176.300 -0.028 0.000 0.988 61 D CA 1.486 55.488 54.000 0.003 0.000 0.886 61 D CB -0.097 40.721 40.800 0.029 0.000 0.914 61 D HN 0.577 nan 8.370 nan 0.000 0.473 62 D N -2.417 117.951 120.400 -0.054 0.000 2.448 62 D HA 0.058 4.698 4.640 0.000 0.000 0.256 62 D C -0.222 175.805 176.300 -0.456 0.000 1.108 62 D CA 0.058 53.924 54.000 -0.224 0.000 0.848 62 D CB 0.719 41.407 40.800 -0.186 0.000 1.281 62 D HN 0.211 nan 8.370 nan 0.000 0.509 63 Y N 0.419 120.685 120.300 -0.056 0.000 2.492 63 Y HA 0.344 4.894 4.550 0.000 0.000 0.346 63 Y C 0.016 175.929 175.900 0.021 0.000 0.997 63 Y CA -1.370 56.720 58.100 -0.017 0.000 1.025 63 Y CB 1.784 40.194 38.460 -0.084 0.000 1.263 63 Y HN -0.427 nan 8.280 nan 0.000 0.454 64 K N 1.797 122.343 120.400 0.244 0.000 2.349 64 K HA 0.451 4.771 4.320 0.000 0.000 0.288 64 K C -1.426 175.310 176.600 0.226 0.000 1.058 64 K CA -0.122 56.293 56.287 0.213 0.000 0.953 64 K CB 0.397 33.042 32.500 0.241 0.000 0.997 64 K HN 0.502 nan 8.250 nan 0.000 0.477 65 V N 5.647 125.642 119.914 0.135 0.000 2.334 65 V HA 0.161 4.281 4.120 0.000 0.000 0.267 65 V C 0.588 176.742 176.094 0.100 0.000 1.040 65 V CA -0.596 61.757 62.300 0.087 0.000 0.866 65 V CB 0.510 32.341 31.823 0.012 0.000 1.019 65 V HN 1.005 nan 8.190 nan 0.000 0.468 66 T N 1.988 116.623 114.554 0.136 0.000 2.788 66 T HA 0.208 4.558 4.350 0.000 0.000 0.280 66 T C 1.106 175.848 174.700 0.070 0.000 0.984 66 T CA 0.211 62.392 62.100 0.135 0.000 0.972 66 T CB 1.510 70.517 68.868 0.233 0.000 1.039 66 T HN 0.767 nan 8.240 nan 0.000 0.530 67 S N -0.084 115.656 115.700 0.067 0.000 2.578 67 S HA 0.148 4.618 4.470 0.000 0.000 0.231 67 S C 0.603 175.228 174.600 0.042 0.000 0.994 67 S CA -0.467 57.759 58.200 0.043 0.000 0.956 67 S CB -0.450 62.775 63.200 0.042 0.000 0.870 67 S HN 0.904 nan 8.310 nan 0.000 0.494 68 Q N 2.065 121.900 119.800 0.057 0.000 2.255 68 Q HA 0.237 4.577 4.340 0.000 0.000 0.280 68 Q C -0.953 175.067 176.000 0.032 0.000 1.068 68 Q CA -0.174 55.660 55.803 0.053 0.000 0.911 68 Q CB 0.645 29.428 28.738 0.075 0.000 1.157 68 Q HN 0.313 nan 8.270 nan 0.000 0.380 69 V N 7.275 127.207 119.914 0.029 0.000 2.353 69 V HA 0.039 4.159 4.120 0.000 0.000 0.264 69 V C 1.049 177.157 176.094 0.023 0.000 1.049 69 V CA -0.142 62.170 62.300 0.021 0.000 0.896 69 V CB 0.534 32.370 31.823 0.021 0.000 1.025 69 V HN 0.915 nan 8.190 nan 0.000 0.475 70 L N 4.024 125.257 121.223 0.017 0.000 2.610 70 L HA 0.383 4.723 4.340 0.000 0.000 0.232 70 L C 1.102 177.988 176.870 0.027 0.000 1.149 70 L CA 0.756 55.609 54.840 0.021 0.000 0.872 70 L CB -0.301 41.764 42.059 0.011 0.000 0.992 70 L HN 0.908 nan 8.230 nan 0.000 0.447 71 G N 0.388 109.204 108.800 0.026 0.000 2.350 71 G HA2 0.328 4.288 3.960 0.000 0.000 0.305 71 G HA3 0.328 4.288 3.960 0.000 0.000 0.305 71 G C -1.768 173.149 174.900 0.028 0.000 1.479 71 G CA -0.731 44.386 45.100 0.029 0.000 0.949 71 G HN 0.002 nan 8.290 nan 0.000 0.651 72 L N -1.374 119.867 121.223 0.030 0.000 2.393 72 L HA 1.059 5.399 4.340 0.000 0.000 0.260 72 L C 0.122 177.018 176.870 0.043 0.000 1.002 72 L CA -0.480 54.380 54.840 0.033 0.000 0.818 72 L CB 1.981 44.056 42.059 0.027 0.000 1.369 72 L HN 1.645 nan 8.230 nan 0.000 0.412 73 G N 0.843 109.678 108.800 0.059 0.000 2.721 73 G HA2 0.335 4.295 3.960 0.000 0.000 0.296 73 G HA3 0.335 4.295 3.960 0.000 0.000 0.296 73 G C 0.288 175.254 174.900 0.110 0.000 1.383 73 G CA -0.294 44.857 45.100 0.086 0.000 0.788 73 G HN 0.938 nan 8.290 nan 0.000 0.500 74 I N -0.219 120.461 120.570 0.183 0.000 3.107 74 I HA -0.385 3.785 4.170 0.000 0.000 0.193 74 I C 1.775 177.940 176.117 0.080 0.000 0.855 74 I CA 3.166 64.594 61.300 0.212 0.000 1.147 74 I CB -0.077 38.033 38.000 0.182 0.000 0.875 74 I HN 0.590 nan 8.210 nan 0.000 0.338 75 N N 0.331 119.055 118.700 0.039 0.000 2.349 75 N HA 0.107 4.847 4.740 0.000 0.000 0.180 75 N C 0.578 176.100 175.510 0.020 0.000 1.024 75 N CA 1.160 54.215 53.050 0.009 0.000 0.869 75 N CB 0.059 38.538 38.487 -0.012 0.000 1.022 75 N HN 0.598 nan 8.380 nan 0.000 0.433 76 G N -0.709 108.108 108.800 0.029 0.000 2.887 76 G HA2 0.555 4.515 3.960 0.000 0.000 0.277 76 G HA3 0.555 4.515 3.960 0.000 0.000 0.277 76 G C -1.202 173.711 174.900 0.021 0.000 1.346 76 G CA -0.564 44.547 45.100 0.017 0.000 1.058 76 G HN 0.307 nan 8.290 nan 0.000 0.535 77 K N -1.565 118.838 120.400 0.005 0.000 2.281 77 K HA 0.721 5.041 4.320 0.000 0.000 0.242 77 K C -1.500 175.098 176.600 -0.002 0.000 0.971 77 K CA -0.879 55.412 56.287 0.006 0.000 0.834 77 K CB 2.625 35.125 32.500 -0.000 0.000 1.181 77 K HN 0.191 nan 8.250 nan 0.000 0.435 78 V N 2.968 122.885 119.914 0.004 0.000 2.376 78 V HA 0.309 4.429 4.120 0.000 0.000 0.287 78 V C -0.320 175.767 176.094 -0.012 0.000 1.015 78 V CA -0.876 61.423 62.300 -0.002 0.000 0.834 78 V CB 0.566 32.400 31.823 0.018 0.000 1.001 78 V HN 0.622 nan 8.190 nan 0.000 0.428 79 L N 2.867 124.070 121.223 -0.032 0.000 2.416 79 L HA 0.623 4.963 4.340 0.000 0.000 0.262 79 L C 0.137 176.975 176.870 -0.054 0.000 1.093 79 L CA -0.714 54.106 54.840 -0.033 0.000 0.801 79 L CB 1.136 43.172 42.059 -0.039 0.000 1.191 79 L HN 0.579 nan 8.230 nan 0.000 0.459 80 Q N 2.010 121.775 119.800 -0.057 0.000 2.259 80 Q HA 0.668 5.008 4.340 0.000 0.000 0.246 80 Q C -0.897 174.978 176.000 -0.207 0.000 0.920 80 Q CA -0.213 55.506 55.803 -0.140 0.000 0.895 80 Q CB 1.421 30.096 28.738 -0.106 0.000 1.220 80 Q HN 0.516 nan 8.270 nan 0.000 0.439 81 I N -1.232 119.117 120.570 -0.368 0.000 3.004 81 I HA 0.614 4.784 4.170 0.000 0.000 0.305 81 I C -1.607 174.223 176.117 -0.477 0.000 1.312 81 I CA -1.185 59.941 61.300 -0.290 0.000 0.992 81 I CB 1.822 39.756 38.000 -0.109 0.000 1.282 81 I HN 0.520 nan 8.210 nan 0.000 0.449 82 F N 1.610 121.709 119.950 0.248 0.000 2.520 82 F HA 0.411 4.938 4.527 0.000 0.000 0.322 82 F C 0.409 176.413 175.800 0.340 0.000 1.103 82 F CA -0.563 57.609 58.000 0.288 0.000 0.926 82 F CB 1.695 40.790 39.000 0.158 0.000 1.154 82 F HN 0.589 nan 8.300 nan 0.000 0.453 83 N N 3.396 122.403 118.700 0.512 0.000 2.429 83 N HA -0.028 4.712 4.740 0.000 0.000 0.271 83 N C 1.042 176.605 175.510 0.089 0.000 1.272 83 N CA -0.055 53.073 53.050 0.131 0.000 0.921 83 N CB 0.564 39.155 38.487 0.174 0.000 1.128 83 N HN 0.645 nan 8.380 nan 0.000 0.481 84 K N 2.553 122.939 120.400 -0.023 0.000 2.089 84 K HA -0.283 4.037 4.320 0.000 0.000 0.210 84 K C 1.854 178.456 176.600 0.004 0.000 1.048 84 K CA 1.450 57.745 56.287 0.014 0.000 0.926 84 K CB -0.003 32.480 32.500 -0.030 0.000 0.714 84 K HN 0.605 nan 8.250 nan 0.000 0.448 85 R N 0.356 120.835 120.500 -0.034 0.000 2.054 85 R HA -0.038 4.302 4.340 0.000 0.000 0.223 85 R C 1.447 177.763 176.300 0.027 0.000 1.176 85 R CA 1.507 57.600 56.100 -0.011 0.000 0.934 85 R CB -0.464 29.817 30.300 -0.033 0.000 0.828 85 R HN -0.115 nan 8.270 nan 0.000 0.441 86 T N 2.073 116.655 114.554 0.046 0.000 3.745 86 T HA -0.022 4.328 4.350 0.000 0.000 0.253 86 T C 0.179 174.949 174.700 0.116 0.000 1.088 86 T CA 0.125 62.274 62.100 0.082 0.000 0.969 86 T CB -0.287 68.645 68.868 0.107 0.000 1.075 86 T HN 0.293 nan 8.240 nan 0.000 0.608 87 Q N 0.435 120.301 119.800 0.110 0.000 2.130 87 Q HA -0.240 4.101 4.340 0.000 0.000 0.202 87 Q C 0.544 176.693 176.000 0.249 0.000 0.815 87 Q CA 1.230 57.120 55.803 0.146 0.000 1.399 87 Q CB -0.831 27.954 28.738 0.079 0.000 2.049 87 Q HN 0.801 nan 8.270 nan 0.000 0.578 88 E N 0.218 120.568 120.200 0.251 0.000 2.470 88 E HA 0.096 4.446 4.350 0.000 0.000 0.258 88 E C 0.046 176.816 176.600 0.283 0.000 1.295 88 E CA 0.116 56.648 56.400 0.221 0.000 1.032 88 E CB 0.493 30.308 29.700 0.191 0.000 0.980 88 E HN 0.073 nan 8.360 nan 0.000 0.500 89 K N 0.893 121.277 120.400 -0.026 0.000 2.316 89 K HA 0.446 4.766 4.320 0.000 0.000 0.251 89 K C -1.561 174.826 176.600 -0.356 0.000 0.934 89 K CA -0.536 55.651 56.287 -0.167 0.000 0.802 89 K CB 0.708 33.134 32.500 -0.122 0.000 1.171 89 K HN 0.374 nan 8.250 nan 0.000 0.426 90 F N 0.117 119.940 119.950 -0.212 0.000 2.745 90 F HA 0.533 5.060 4.527 0.000 0.000 0.316 90 F C -0.734 174.954 175.800 -0.187 0.000 1.155 90 F CA -0.900 57.016 58.000 -0.139 0.000 0.937 90 F CB 1.840 40.778 39.000 -0.102 0.000 1.361 90 F HN 0.529 nan 8.300 nan 0.000 0.472 91 A N 1.305 124.196 122.820 0.118 0.000 2.337 91 A HA 0.855 5.175 4.320 0.000 0.000 0.329 91 A C -1.984 175.577 177.584 -0.039 0.000 1.146 91 A CA -0.621 51.420 52.037 0.007 0.000 0.800 91 A CB 1.552 20.569 19.000 0.029 0.000 1.220 91 A HN 0.756 nan 8.150 nan 0.000 0.472 92 L N 1.468 122.645 121.223 -0.077 0.000 2.381 92 L HA 0.640 4.980 4.340 0.000 0.000 0.274 92 L C -0.455 176.371 176.870 -0.074 0.000 0.988 92 L CA -0.320 54.450 54.840 -0.115 0.000 0.824 92 L CB 1.606 43.557 42.059 -0.180 0.000 1.263 92 L HN 0.699 nan 8.230 nan 0.000 0.410 93 K N 6.152 126.519 120.400 -0.056 0.000 2.274 93 K HA 0.607 4.927 4.320 0.000 0.000 0.262 93 K C -1.363 175.208 176.600 -0.049 0.000 0.961 93 K CA -0.590 55.680 56.287 -0.028 0.000 0.833 93 K CB 1.197 33.708 32.500 0.019 0.000 1.102 93 K HN 0.712 nan 8.250 nan 0.000 0.436 94 M N 5.815 125.378 119.600 -0.062 0.000 2.336 94 M HA 0.429 4.909 4.480 0.000 0.000 0.342 94 M C -0.915 175.355 176.300 -0.049 0.000 1.128 94 M CA -0.853 54.395 55.300 -0.085 0.000 1.016 94 M CB 1.286 33.793 32.600 -0.154 0.000 1.665 94 M HN 0.398 nan 8.290 nan 0.000 0.445 95 L N 1.509 122.711 121.223 -0.035 0.000 2.388 95 L HA 0.510 4.850 4.340 0.000 0.000 0.264 95 L C -0.447 176.420 176.870 -0.005 0.000 0.998 95 L CA -0.865 53.967 54.840 -0.013 0.000 0.817 95 L CB 2.131 44.189 42.059 -0.002 0.000 1.338 95 L HN 0.645 nan 8.230 nan 0.000 0.414 96 Q N 2.091 121.895 119.800 0.006 0.000 2.288 96 Q HA 0.069 4.409 4.340 0.000 0.000 0.258 96 Q C -0.495 175.511 176.000 0.010 0.000 0.957 96 Q CA -0.409 55.406 55.803 0.019 0.000 0.919 96 Q CB 1.063 29.816 28.738 0.025 0.000 1.185 96 Q HN 0.554 nan 8.270 nan 0.000 0.408 97 D N 2.988 123.396 120.400 0.013 0.000 2.472 97 D HA 0.052 4.692 4.640 0.000 0.000 0.237 97 D C -0.230 176.071 176.300 0.001 0.000 1.141 97 D CA 0.509 54.511 54.000 0.005 0.000 0.875 97 D CB 0.481 41.285 40.800 0.005 0.000 1.192 97 D HN 0.789 nan 8.370 nan 0.000 0.450 98 C N 1.671 120.968 119.300 -0.005 0.000 3.225 98 C HA 0.394 4.854 4.460 0.000 0.000 0.345 98 C C -2.428 172.556 174.990 -0.010 0.000 2.614 98 C CA -0.121 58.893 59.018 -0.008 0.000 1.122 98 C CB 0.454 28.188 27.740 -0.009 0.000 2.905 98 C HN 0.455 nan 8.230 nan 0.000 0.394 99 P HA 0.220 nan 4.420 nan 0.000 0.245 99 P C 1.272 178.563 177.300 -0.014 0.000 1.146 99 P CA 1.207 64.300 63.100 -0.013 0.000 0.923 99 P CB 0.075 31.767 31.700 -0.013 0.000 1.081 100 K N 0.564 120.950 120.400 -0.024 0.000 2.113 100 K HA -0.087 4.233 4.320 0.000 0.000 0.208 100 K C 1.939 178.527 176.600 -0.019 0.000 1.047 100 K CA 1.821 58.088 56.287 -0.033 0.000 0.928 100 K CB -0.706 31.760 32.500 -0.056 0.000 0.716 100 K HN 0.073 nan 8.250 nan 0.000 0.446 101 A N 1.127 123.939 122.820 -0.013 0.000 1.898 101 A HA -0.085 4.235 4.320 0.000 0.000 0.214 101 A C 2.065 179.653 177.584 0.006 0.000 1.183 101 A CA 0.700 52.737 52.037 -0.000 0.000 0.622 101 A CB -0.223 18.775 19.000 -0.002 0.000 0.824 101 A HN 0.139 nan 8.150 nan 0.000 0.444 102 R N -0.093 120.407 120.500 -0.001 0.000 2.139 102 R HA -0.174 4.166 4.340 0.000 0.000 0.243 102 R C 2.346 178.653 176.300 0.012 0.000 1.145 102 R CA 1.648 57.746 56.100 -0.002 0.000 0.976 102 R CB -0.633 29.662 30.300 -0.008 0.000 0.866 102 R HN 0.738 nan 8.270 nan 0.000 0.449 103 R N 1.169 121.679 120.500 0.017 0.000 2.066 103 R HA -0.125 4.215 4.340 0.000 0.000 0.232 103 R C 1.995 178.332 176.300 0.062 0.000 1.131 103 R CA 1.696 57.816 56.100 0.033 0.000 0.955 103 R CB -0.246 30.067 30.300 0.023 0.000 0.851 103 R HN 0.259 nan 8.270 nan 0.000 0.432 104 E N 0.254 120.495 120.200 0.068 0.000 2.021 104 E HA -0.203 4.147 4.350 0.000 0.000 0.200 104 E C 1.988 178.656 176.600 0.112 0.000 1.015 104 E CA 2.236 58.710 56.400 0.124 0.000 0.824 104 E CB -0.052 29.722 29.700 0.123 0.000 0.762 104 E HN 0.238 nan 8.360 nan 0.000 0.454 105 V N 1.625 121.581 119.914 0.070 0.000 2.250 105 V HA -0.296 3.824 4.120 0.000 0.000 0.250 105 V C 2.552 178.698 176.094 0.087 0.000 1.060 105 V CA 2.223 64.551 62.300 0.047 0.000 1.030 105 V CB -0.707 31.117 31.823 0.001 0.000 0.643 105 V HN 0.353 nan 8.190 nan 0.000 0.445 106 E N 0.014 120.258 120.200 0.073 0.000 2.033 106 E HA -0.219 4.131 4.350 0.000 0.000 0.199 106 E C 2.213 178.890 176.600 0.129 0.000 1.011 106 E CA 1.793 58.254 56.400 0.100 0.000 0.815 106 E CB -0.442 29.295 29.700 0.061 0.000 0.755 106 E HN 0.553 nan 8.360 nan 0.000 0.451 107 L N -0.445 120.831 121.223 0.088 0.000 1.989 107 L HA -0.223 4.117 4.340 0.000 0.000 0.211 107 L C 2.737 179.565 176.870 -0.069 0.000 1.071 107 L CA 1.749 56.626 54.840 0.062 0.000 0.749 107 L CB -0.599 41.537 42.059 0.128 0.000 0.890 107 L HN 0.341 nan 8.230 nan 0.000 0.431 108 H N -1.000 117.856 119.070 -0.358 0.000 2.319 108 H HA -0.295 4.261 4.556 0.000 0.000 0.299 108 H C 2.215 177.309 175.328 -0.389 0.000 1.092 108 H CA 1.800 57.347 56.048 -0.835 0.000 1.302 108 H CB -0.130 29.245 29.762 -0.646 0.000 1.373 108 H HN 0.473 nan 8.280 nan 0.000 0.497 109 W N 2.062 123.289 121.300 -0.122 0.000 2.325 109 W HA -0.226 4.434 4.660 0.000 0.000 0.299 109 W C 1.994 178.496 176.519 -0.028 0.000 1.215 109 W CA 1.411 58.698 57.345 -0.096 0.000 1.244 109 W CB -0.271 29.135 29.460 -0.090 0.000 1.140 109 W HN 0.224 nan 8.180 nan 0.000 0.523 110 R N 0.160 120.598 120.500 -0.103 0.000 2.148 110 R HA -0.093 4.247 4.340 0.000 0.000 0.227 110 R C 2.302 178.547 176.300 -0.092 0.000 1.103 110 R CA 1.620 57.647 56.100 -0.122 0.000 0.983 110 R CB -0.465 29.846 30.300 0.019 0.000 0.874 110 R HN 0.119 nan 8.270 nan 0.000 0.451 111 A N -0.922 121.855 122.820 -0.072 0.000 2.308 111 A HA 0.054 4.374 4.320 0.000 0.000 0.217 111 A C 1.676 179.296 177.584 0.060 0.000 1.216 111 A CA 0.299 52.416 52.037 0.132 0.000 0.864 111 A CB 0.106 19.189 19.000 0.139 0.000 0.902 111 A HN 0.226 nan 8.150 nan 0.000 0.499 112 S N -0.293 115.318 115.700 -0.148 0.000 2.481 112 S HA -0.150 4.320 4.470 0.000 0.000 0.231 112 S C 1.847 176.328 174.600 -0.200 0.000 0.996 112 S CA 1.211 59.320 58.200 -0.151 0.000 0.942 112 S CB -0.366 62.650 63.200 -0.308 0.000 0.768 112 S HN 0.694 nan 8.310 nan 0.000 0.520 113 Q N 0.282 119.938 119.800 -0.241 0.000 2.096 113 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 113 Q C 1.494 177.292 176.000 -0.336 0.000 0.982 113 Q CA 0.977 56.622 55.803 -0.264 0.000 0.850 113 Q CB -0.677 27.930 28.738 -0.219 0.000 0.901 113 Q HN 0.686 nan 8.270 nan 0.000 0.422 114 C N 2.224 121.221 119.300 -0.505 0.000 2.563 114 C HA 0.008 4.468 4.460 0.000 0.000 0.411 114 C C -1.193 173.666 174.990 -0.218 0.000 1.386 114 C CA -1.309 57.400 59.018 -0.516 0.000 1.703 114 C CB 0.390 27.876 27.740 -0.424 0.000 2.596 114 C HN 0.290 nan 8.230 nan 0.000 0.605 115 P HA -0.055 nan 4.420 nan 0.000 0.223 115 P C 0.865 177.978 177.300 -0.312 0.000 1.151 115 P CA 1.500 64.465 63.100 -0.226 0.000 0.787 115 P CB -0.131 31.422 31.700 -0.245 0.000 0.788 116 H N -1.800 117.236 119.070 -0.057 0.000 2.549 116 H HA 0.260 4.816 4.556 0.000 0.000 0.279 116 H C 0.605 175.928 175.328 -0.008 0.000 1.018 116 H CA 0.039 56.067 56.048 -0.034 0.000 1.175 116 H CB 0.526 30.265 29.762 -0.039 0.000 1.485 116 H HN 0.176 nan 8.280 nan 0.000 0.543 117 I N 1.561 122.184 120.570 0.087 0.000 2.404 117 I HA 0.054 4.224 4.170 0.000 0.000 0.293 117 I C 0.338 176.528 176.117 0.122 0.000 0.992 117 I CA -0.814 60.568 61.300 0.136 0.000 1.149 117 I CB 2.962 41.081 38.000 0.199 0.000 1.315 117 I HN -0.188 nan 8.210 nan 0.000 0.446 118 V N 7.696 127.714 119.914 0.173 0.000 2.540 118 V HA 0.038 4.159 4.120 0.000 0.000 0.297 118 V C 0.697 176.928 176.094 0.228 0.000 1.024 118 V CA 0.077 62.484 62.300 0.178 0.000 1.105 118 V CB 0.528 32.475 31.823 0.207 0.000 0.938 118 V HN 0.814 nan 8.190 nan 0.000 0.482 119 R N 5.647 126.221 120.500 0.124 0.000 2.537 119 R HA 0.318 4.658 4.340 0.000 0.000 0.280 119 R C -0.280 176.071 176.300 0.086 0.000 1.058 119 R CA -0.363 55.787 56.100 0.083 0.000 1.057 119 R CB 0.405 30.734 30.300 0.047 0.000 0.973 119 R HN 0.822 nan 8.270 nan 0.000 0.438 120 I N 5.369 125.949 120.570 0.018 0.000 2.352 120 I HA 0.002 4.172 4.170 0.000 0.000 0.290 120 I C 1.080 177.276 176.117 0.132 0.000 1.036 120 I CA -0.374 60.935 61.300 0.016 0.000 1.336 120 I CB 1.733 39.725 38.000 -0.013 0.000 1.407 120 I HN 0.580 nan 8.210 nan 0.000 0.497 121 V N 4.718 124.694 119.914 0.104 0.000 2.426 121 V HA 0.062 4.182 4.120 0.000 0.000 0.242 121 V C 0.329 176.463 176.094 0.065 0.000 1.036 121 V CA 1.324 63.687 62.300 0.106 0.000 1.044 121 V CB -0.332 31.511 31.823 0.033 0.000 0.688 121 V HN 0.724 nan 8.190 nan 0.000 0.462 122 D N -1.920 118.481 120.400 0.000 0.000 2.623 122 D HA 0.502 5.142 4.640 0.000 0.000 0.241 122 D C -1.536 174.710 176.300 -0.090 0.000 1.241 122 D CA -0.112 53.845 54.000 -0.073 0.000 0.788 122 D CB 3.183 43.948 40.800 -0.058 0.000 1.413 122 D HN -0.108 nan 8.370 nan 0.000 0.429 123 V N 2.229 122.019 119.914 -0.206 0.000 2.525 123 V HA 0.385 4.505 4.120 0.000 0.000 0.299 123 V C -1.048 174.922 176.094 -0.207 0.000 1.034 123 V CA -0.663 61.555 62.300 -0.137 0.000 0.863 123 V CB 1.146 32.868 31.823 -0.167 0.000 0.999 123 V HN 0.407 nan 8.190 nan 0.000 0.423 124 Y N 2.064 122.306 120.300 -0.097 0.000 2.387 124 Y HA 0.529 5.079 4.550 0.000 0.000 0.330 124 Y C 0.474 176.337 175.900 -0.062 0.000 1.133 124 Y CA -0.711 57.347 58.100 -0.070 0.000 1.152 124 Y CB 1.518 39.947 38.460 -0.053 0.000 1.215 124 Y HN 0.629 nan 8.280 nan 0.000 0.466 125 E N 3.145 123.394 120.200 0.081 0.000 2.129 125 E HA 0.364 4.715 4.350 0.000 0.000 0.268 125 E C -1.379 175.267 176.600 0.077 0.000 0.900 125 E CA -0.304 56.126 56.400 0.049 0.000 0.755 125 E CB 0.554 30.256 29.700 0.004 0.000 1.117 125 E HN 0.844 nan 8.360 nan 0.000 0.410 126 N N 3.368 122.114 118.700 0.076 0.000 2.697 126 N HA 0.440 5.180 4.740 0.000 0.000 0.272 126 N C -1.275 174.281 175.510 0.077 0.000 1.381 126 N CA -0.807 52.290 53.050 0.079 0.000 0.797 126 N CB 1.568 40.100 38.487 0.075 0.000 1.523 126 N HN 0.313 nan 8.380 nan 0.000 0.518 127 L N 2.047 123.319 121.223 0.081 0.000 2.282 127 L HA 0.386 4.726 4.340 0.000 0.000 0.288 127 L C -1.443 175.509 176.870 0.137 0.000 1.033 127 L CA -0.537 54.352 54.840 0.080 0.000 0.807 127 L CB 0.664 42.749 42.059 0.042 0.000 1.209 127 L HN 0.591 nan 8.230 nan 0.000 0.423 128 Y N 3.971 124.270 120.300 -0.002 0.000 2.333 128 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 128 Y C 0.329 176.228 175.900 -0.003 0.000 1.033 128 Y CA -0.529 57.569 58.100 -0.004 0.000 1.224 128 Y CB 1.413 39.870 38.460 -0.006 0.000 1.120 128 Y HN 0.693 nan 8.280 nan 0.000 0.457 129 A N 3.842 126.333 122.820 -0.548 0.000 2.914 129 A HA -0.018 4.302 4.320 0.000 0.000 0.280 129 A C 1.743 179.230 177.584 -0.163 0.000 1.447 129 A CA 1.313 53.111 52.037 -0.400 0.000 0.759 129 A CB -2.163 16.549 19.000 -0.480 0.000 1.034 129 A HN 2.493 nan 8.150 nan 0.000 0.529 130 G N -1.922 106.817 108.800 -0.102 0.000 2.216 130 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 130 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 130 G C 0.315 175.204 174.900 -0.018 0.000 0.981 130 G CA 1.473 46.545 45.100 -0.046 0.000 0.658 130 G HN 1.333 nan 8.290 nan 0.000 0.539 131 R N 0.026 120.523 120.500 -0.005 0.000 2.573 131 R HA 0.561 4.901 4.340 0.000 0.000 0.272 131 R C 0.394 176.724 176.300 0.051 0.000 1.009 131 R CA -0.408 55.706 56.100 0.025 0.000 1.059 131 R CB 0.844 31.167 30.300 0.038 0.000 1.112 131 R HN 0.452 nan 8.270 nan 0.000 0.517 132 K N -0.015 120.411 120.400 0.043 0.000 2.130 132 K HA 0.478 4.798 4.320 0.000 0.000 0.268 132 K C -1.032 175.600 176.600 0.054 0.000 0.983 132 K CA -0.618 55.699 56.287 0.049 0.000 0.893 132 K CB 1.479 33.997 32.500 0.029 0.000 1.066 132 K HN 0.372 nan 8.250 nan 0.000 0.450 133 C N 2.946 122.282 119.300 0.060 0.000 2.561 133 C HA 0.450 4.910 4.460 0.000 0.000 0.319 133 C C -1.058 173.946 174.990 0.023 0.000 1.198 133 C CA -0.910 58.132 59.018 0.041 0.000 1.665 133 C CB 1.034 28.800 27.740 0.043 0.000 2.258 133 C HN 0.747 nan 8.230 nan 0.000 0.493 134 L N 3.867 125.094 121.223 0.007 0.000 2.257 134 L HA 0.547 4.887 4.340 0.000 0.000 0.290 134 L C -0.359 176.507 176.870 -0.007 0.000 1.044 134 L CA 0.225 55.066 54.840 0.002 0.000 0.810 134 L CB 0.582 42.637 42.059 -0.007 0.000 1.193 134 L HN 0.484 nan 8.230 nan 0.000 0.425 135 L N 5.936 127.166 121.223 0.012 0.000 2.305 135 L HA 0.543 4.883 4.340 0.000 0.000 0.284 135 L C -0.296 176.575 176.870 0.002 0.000 1.013 135 L CA -0.488 54.341 54.840 -0.018 0.000 0.819 135 L CB 1.391 43.419 42.059 -0.052 0.000 1.227 135 L HN 0.416 nan 8.230 nan 0.000 0.417 136 I N 3.725 124.274 120.570 -0.035 0.000 2.336 136 I HA 0.326 4.496 4.170 0.000 0.000 0.292 136 I C -0.252 175.819 176.117 -0.077 0.000 0.991 136 I CA -0.750 60.524 61.300 -0.044 0.000 1.227 136 I CB 2.134 40.105 38.000 -0.048 0.000 1.366 136 I HN 0.244 nan 8.210 nan 0.000 0.466 137 V N 7.481 127.340 119.914 -0.091 0.000 2.328 137 V HA 0.418 4.538 4.120 0.000 0.000 0.278 137 V C 0.273 176.322 176.094 -0.074 0.000 1.021 137 V CA -0.446 61.748 62.300 -0.176 0.000 0.838 137 V CB 1.227 32.835 31.823 -0.358 0.000 0.999 137 V HN 0.665 nan 8.190 nan 0.000 0.447 138 M N 3.023 122.631 119.600 0.014 0.000 2.705 138 M HA 0.681 5.161 4.480 0.000 0.000 0.311 138 M C 0.150 176.615 176.300 0.274 0.000 1.214 138 M CA -0.817 54.552 55.300 0.115 0.000 0.920 138 M CB 1.581 34.241 32.600 0.101 0.000 1.687 138 M HN 0.692 nan 8.290 nan 0.000 0.481 139 E N 0.378 120.733 120.200 0.259 0.000 2.442 139 E HA 0.100 4.450 4.350 0.000 0.000 0.260 139 E C -1.243 175.406 176.600 0.081 0.000 1.148 139 E CA -0.548 55.968 56.400 0.193 0.000 0.976 139 E CB 0.911 30.669 29.700 0.097 0.000 0.967 139 E HN 0.671 nan 8.360 nan 0.000 0.454 140 C N 3.153 122.418 119.300 -0.059 0.000 2.255 140 C HA 0.357 4.817 4.460 0.000 0.000 0.326 140 C C -0.001 174.974 174.990 -0.025 0.000 1.258 140 C CA -0.639 58.346 59.018 -0.055 0.000 1.676 140 C CB -1.257 26.397 27.740 -0.142 0.000 2.314 140 C HN 0.605 nan 8.230 nan 0.000 0.509 141 L N 6.659 127.891 121.223 0.015 0.000 2.397 141 L HA 0.290 4.630 4.340 0.000 0.000 0.263 141 L C 0.768 177.664 176.870 0.044 0.000 1.136 141 L CA -0.151 54.712 54.840 0.037 0.000 1.019 141 L CB 0.270 42.361 42.059 0.053 0.000 1.352 141 L HN 0.735 nan 8.230 nan 0.000 0.420 142 D N 0.496 120.915 120.400 0.032 0.000 2.194 142 D HA -0.105 4.535 4.640 0.000 0.000 0.204 142 D C 2.040 178.374 176.300 0.057 0.000 0.964 142 D CA 0.658 54.678 54.000 0.034 0.000 0.846 142 D CB 0.026 40.834 40.800 0.015 0.000 0.962 142 D HN 0.417 nan 8.370 nan 0.000 0.490 143 G N -0.255 108.591 108.800 0.077 0.000 2.601 143 G HA2 0.221 4.181 3.960 0.000 0.000 0.214 143 G HA3 0.221 4.181 3.960 0.000 0.000 0.214 143 G C 1.000 175.988 174.900 0.147 0.000 1.132 143 G CA 0.421 45.578 45.100 0.094 0.000 0.761 143 G HN 0.723 nan 8.290 nan 0.000 0.550 144 G N 0.141 109.028 108.800 0.146 0.000 2.782 144 G HA2 -0.139 3.821 3.960 0.000 0.000 0.228 144 G HA3 -0.139 3.821 3.960 0.000 0.000 0.228 144 G C 0.038 175.062 174.900 0.207 0.000 1.372 144 G CA -0.016 45.169 45.100 0.142 0.000 0.862 144 G HN 1.032 nan 8.290 nan 0.000 0.547 145 E N 0.772 121.079 120.200 0.178 0.000 2.127 145 E HA 0.473 4.823 4.350 0.000 0.000 0.262 145 E C 1.461 178.191 176.600 0.217 0.000 1.144 145 E CA 0.016 56.511 56.400 0.157 0.000 1.144 145 E CB 0.455 30.226 29.700 0.118 0.000 1.297 145 E HN 1.840 nan 8.360 nan 0.000 0.469 146 L N 1.888 123.293 121.223 0.303 0.000 3.533 146 L HA -0.433 3.907 4.340 0.000 0.000 0.053 146 L C 1.115 178.227 176.870 0.403 0.000 4.304 146 L CA 2.783 57.833 54.840 0.350 0.000 0.731 146 L CB -1.243 40.848 42.059 0.052 0.000 3.468 146 L HN 0.666 nan 8.230 nan 0.000 0.716 147 F N -0.582 119.438 119.950 0.116 0.000 2.346 147 F HA -0.254 4.273 4.527 0.000 0.000 0.301 147 F C 2.226 178.059 175.800 0.055 0.000 1.070 147 F CA 0.853 58.903 58.000 0.083 0.000 1.407 147 F CB -0.113 39.024 39.000 0.229 0.000 1.072 147 F HN 0.336 nan 8.300 nan 0.000 0.543 148 S N -0.182 115.684 115.700 0.276 0.000 2.315 148 S HA -0.065 4.405 4.470 0.000 0.000 0.211 148 S C 1.622 176.259 174.600 0.063 0.000 1.029 148 S CA 0.263 58.552 58.200 0.148 0.000 0.956 148 S CB -0.190 63.105 63.200 0.159 0.000 0.918 148 S HN 0.230 nan 8.310 nan 0.000 0.470 149 R N 0.601 121.151 120.500 0.083 0.000 2.459 149 R HA -0.079 4.261 4.340 0.000 0.000 0.235 149 R C 1.430 177.685 176.300 -0.075 0.000 1.178 149 R CA 0.745 56.840 56.100 -0.008 0.000 1.072 149 R CB -0.512 29.750 30.300 -0.063 0.000 0.829 149 R HN 0.456 nan 8.270 nan 0.000 0.492 150 I N -0.935 119.575 120.570 -0.101 0.000 2.900 150 I HA -0.179 3.991 4.170 0.000 0.000 0.251 150 I C 2.538 178.524 176.117 -0.217 0.000 1.102 150 I CA 0.234 61.386 61.300 -0.246 0.000 1.457 150 I CB -0.203 37.533 38.000 -0.440 0.000 1.285 150 I HN 0.119 nan 8.210 nan 0.000 0.459 151 Q N 1.192 120.869 119.800 -0.204 0.000 2.197 151 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 151 Q C -0.315 175.626 176.000 -0.098 0.000 0.984 151 Q CA 1.579 57.281 55.803 -0.169 0.000 0.869 151 Q CB -0.064 28.582 28.738 -0.154 0.000 0.906 151 Q HN 0.363 nan 8.270 nan 0.000 0.426 152 D N 1.229 121.587 120.400 -0.070 0.000 2.522 152 D HA 0.252 4.892 4.640 0.000 0.000 0.218 152 D C -0.659 175.600 176.300 -0.068 0.000 1.149 152 D CA 0.103 54.072 54.000 -0.051 0.000 0.981 152 D CB 0.468 41.252 40.800 -0.028 0.000 1.041 152 D HN 0.152 nan 8.370 nan 0.000 0.518 158 F N 2.706 122.615 119.950 -0.069 0.000 2.538 158 F HA 0.417 4.944 4.527 0.000 0.000 0.371 158 F C 1.020 176.790 175.800 -0.051 0.000 1.087 158 F CA 1.037 59.002 58.000 -0.059 0.000 1.250 158 F CB 0.881 39.835 39.000 -0.077 0.000 1.110 158 F HN 0.358 nan 8.300 nan 0.000 0.570 159 T N 1.646 116.039 114.554 -0.269 0.000 2.855 159 T HA 0.185 4.535 4.350 0.000 0.000 0.281 159 T C 0.791 175.176 174.700 -0.525 0.000 1.007 159 T CA -0.775 61.134 62.100 -0.318 0.000 1.009 159 T CB 1.760 70.544 68.868 -0.140 0.000 0.983 159 T HN 0.850 nan 8.240 nan 0.000 0.455 160 E N 1.406 121.410 120.200 -0.325 0.000 2.136 160 E HA -0.332 4.018 4.350 0.000 0.000 0.202 160 E C 2.093 178.595 176.600 -0.162 0.000 1.019 160 E CA 1.693 57.980 56.400 -0.189 0.000 0.819 160 E CB -0.028 29.661 29.700 -0.017 0.000 0.739 160 E HN 0.747 nan 8.360 nan 0.000 0.458 161 R N 0.690 121.086 120.500 -0.173 0.000 2.082 161 R HA -0.194 4.146 4.340 0.000 0.000 0.234 161 R C 2.140 178.316 176.300 -0.207 0.000 1.136 161 R CA 2.240 58.225 56.100 -0.192 0.000 0.935 161 R CB -0.196 30.024 30.300 -0.134 0.000 0.842 161 R HN 0.230 nan 8.270 nan 0.000 0.430 162 E N -0.098 120.005 120.200 -0.161 0.000 2.130 162 E HA -0.262 4.088 4.350 0.000 0.000 0.196 162 E C 1.983 178.599 176.600 0.027 0.000 0.998 162 E CA 1.326 57.722 56.400 -0.008 0.000 0.806 162 E CB -0.243 29.575 29.700 0.197 0.000 0.738 162 E HN 0.560 nan 8.360 nan 0.000 0.459 163 A N 1.049 123.748 122.820 -0.202 0.000 1.877 163 A HA -0.236 4.084 4.320 0.000 0.000 0.216 163 A C 2.288 179.868 177.584 -0.007 0.000 1.186 163 A CA 1.841 53.916 52.037 0.062 0.000 0.620 163 A CB -0.778 18.218 19.000 -0.007 0.000 0.822 163 A HN 0.248 nan 8.150 nan 0.000 0.443 164 S N -0.167 115.297 115.700 -0.394 0.000 2.359 164 S HA -0.256 4.214 4.470 0.000 0.000 0.223 164 S C 1.905 176.241 174.600 -0.440 0.000 1.039 164 S CA 1.891 59.492 58.200 -0.999 0.000 1.042 164 S CB -0.536 61.833 63.200 -1.386 0.000 0.915 164 S HN 0.660 nan 8.310 nan 0.000 0.439 165 E N 0.580 120.626 120.200 -0.258 0.000 2.070 165 E HA -0.171 4.179 4.350 0.000 0.000 0.197 165 E C 2.172 178.756 176.600 -0.027 0.000 1.004 165 E CA 1.630 57.960 56.400 -0.116 0.000 0.805 165 E CB -0.421 29.250 29.700 -0.048 0.000 0.744 165 E HN 0.590 nan 8.360 nan 0.000 0.451 166 I N 0.755 121.356 120.570 0.052 0.000 2.179 166 I HA -0.274 3.896 4.170 0.000 0.000 0.242 166 I C 2.537 178.692 176.117 0.063 0.000 1.088 166 I CA 0.890 62.252 61.300 0.102 0.000 1.357 166 I CB -0.250 37.879 38.000 0.215 0.000 1.051 166 I HN 0.161 nan 8.210 nan 0.000 0.409 167 M N 0.421 120.081 119.600 0.099 0.000 2.159 167 M HA -0.226 4.254 4.480 0.000 0.000 0.263 167 M C 2.263 178.649 176.300 0.143 0.000 1.063 167 M CA 1.644 57.048 55.300 0.174 0.000 1.110 167 M CB -1.180 31.633 32.600 0.354 0.000 1.374 167 M HN 0.179 nan 8.290 nan 0.000 0.411 168 K N 0.494 120.917 120.400 0.038 0.000 2.097 168 K HA -0.134 4.186 4.320 0.000 0.000 0.206 168 K C 1.996 178.544 176.600 -0.088 0.000 1.049 168 K CA 1.896 58.193 56.287 0.017 0.000 0.933 168 K CB 0.111 32.569 32.500 -0.069 0.000 0.717 168 K HN 0.375 nan 8.250 nan 0.000 0.442 169 S N 1.139 116.736 115.700 -0.171 0.000 2.355 169 S HA -0.106 4.364 4.470 0.000 0.000 0.222 169 S C 2.000 176.354 174.600 -0.411 0.000 1.031 169 S CA 1.163 59.075 58.200 -0.479 0.000 0.993 169 S CB -0.598 62.405 63.200 -0.328 0.000 0.859 169 S HN 0.282 nan 8.310 nan 0.000 0.453 170 I N 2.495 122.943 120.570 -0.204 0.000 2.315 170 I HA -0.156 4.014 4.170 0.000 0.000 0.251 170 I C 2.733 178.726 176.117 -0.206 0.000 1.125 170 I CA 1.449 62.636 61.300 -0.187 0.000 1.392 170 I CB -1.334 36.576 38.000 -0.149 0.000 1.065 170 I HN 0.486 nan 8.210 nan 0.000 0.424 171 G N 0.419 109.129 108.800 -0.149 0.000 2.421 171 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 171 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 171 G C 1.535 176.364 174.900 -0.119 0.000 1.143 171 G CA 0.205 45.217 45.100 -0.147 0.000 0.784 171 G HN 0.427 nan 8.290 nan 0.000 0.541 172 E N 0.612 120.726 120.200 -0.143 0.000 2.107 172 E HA 0.016 4.366 4.350 0.000 0.000 0.191 172 E C 2.934 179.516 176.600 -0.030 0.000 0.982 172 E CA 0.575 56.920 56.400 -0.091 0.000 0.809 172 E CB -0.123 29.474 29.700 -0.172 0.000 0.756 172 E HN 0.387 nan 8.360 nan 0.000 0.459 173 A N 2.046 124.820 122.820 -0.077 0.000 1.851 173 A HA -0.198 4.122 4.320 0.000 0.000 0.216 173 A C 2.176 179.752 177.584 -0.013 0.000 1.195 173 A CA 1.256 53.307 52.037 0.022 0.000 0.622 173 A CB -0.579 18.410 19.000 -0.018 0.000 0.831 173 A HN 0.122 nan 8.150 nan 0.000 0.444 174 I N 0.313 120.787 120.570 -0.160 0.000 2.335 174 I HA -0.272 3.898 4.170 0.000 0.000 0.251 174 I C 2.663 178.592 176.117 -0.314 0.000 1.129 174 I CA 2.086 63.197 61.300 -0.316 0.000 1.402 174 I CB -1.399 36.321 38.000 -0.467 0.000 1.069 174 I HN 0.712 nan 8.210 nan 0.000 0.424 175 Q N 0.569 120.289 119.800 -0.133 0.000 2.083 175 Q HA -0.252 4.088 4.340 0.000 0.000 0.198 175 Q C 2.484 178.511 176.000 0.045 0.000 0.969 175 Q CA 1.382 57.162 55.803 -0.039 0.000 0.838 175 Q CB -0.480 28.276 28.738 0.030 0.000 0.900 175 Q HN 0.448 nan 8.270 nan 0.000 0.436 176 Y N 0.979 121.273 120.300 -0.009 0.000 2.165 176 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 176 Y C 1.685 177.621 175.900 0.061 0.000 1.155 176 Y CA 1.670 59.789 58.100 0.032 0.000 1.164 176 Y CB -0.130 38.353 38.460 0.039 0.000 0.978 176 Y HN 0.144 nan 8.280 nan 0.000 0.513 177 L N -1.202 120.012 121.223 -0.016 0.000 2.056 177 L HA -0.243 4.097 4.340 0.000 0.000 0.207 177 L C 2.360 179.280 176.870 0.084 0.000 1.078 177 L CA 1.614 56.464 54.840 0.017 0.000 0.749 177 L CB -0.692 41.458 42.059 0.152 0.000 0.901 177 L HN 0.340 nan 8.230 nan 0.000 0.433 178 H N -1.209 117.836 119.070 -0.042 0.000 2.462 178 H HA -0.095 4.461 4.556 0.000 0.000 0.292 178 H C 2.470 177.763 175.328 -0.058 0.000 1.049 178 H CA 0.988 57.018 56.048 -0.030 0.000 1.334 178 H CB 0.280 30.038 29.762 -0.007 0.000 1.404 178 H HN 0.367 nan 8.280 nan 0.000 0.544 179 S N 1.249 116.966 115.700 0.029 0.000 2.507 179 S HA -0.074 4.396 4.470 0.000 0.000 0.235 179 S C 1.546 176.090 174.600 -0.093 0.000 0.988 179 S CA 0.825 59.004 58.200 -0.034 0.000 0.944 179 S CB -0.474 62.694 63.200 -0.055 0.000 0.762 179 S HN 0.594 nan 8.310 nan 0.000 0.526 180 I N -2.939 117.548 120.570 -0.139 0.000 3.817 180 I HA 0.495 4.665 4.170 0.000 0.000 0.325 180 I C -0.450 175.631 176.117 -0.059 0.000 1.550 180 I CA -0.671 60.551 61.300 -0.129 0.000 1.100 180 I CB -0.800 37.060 38.000 -0.232 0.000 1.216 180 I HN 0.077 nan 8.210 nan 0.000 0.481 181 N N 1.849 120.533 118.700 -0.026 0.000 2.816 181 N HA -0.090 4.650 4.740 0.000 0.000 0.247 181 N C -0.839 174.681 175.510 0.015 0.000 1.100 181 N CA 0.635 53.678 53.050 -0.012 0.000 0.687 181 N CB -1.042 37.435 38.487 -0.016 0.000 1.003 181 N HN 0.526 nan 8.380 nan 0.000 0.554 182 I N 0.080 120.685 120.570 0.058 0.000 2.418 182 I HA 0.611 4.781 4.170 0.000 0.000 0.287 182 I C 0.277 176.497 176.117 0.172 0.000 1.008 182 I CA -0.909 60.456 61.300 0.109 0.000 1.104 182 I CB 1.695 39.788 38.000 0.155 0.000 1.264 182 I HN 0.121 nan 8.210 nan 0.000 0.438 183 A N 4.050 126.940 122.820 0.118 0.000 2.301 183 A HA 0.326 4.646 4.320 0.000 0.000 0.312 183 A C 0.467 178.140 177.584 0.148 0.000 1.182 183 A CA -0.296 51.833 52.037 0.154 0.000 0.826 183 A CB 0.388 19.421 19.000 0.055 0.000 1.134 183 A HN 0.907 nan 8.150 nan 0.000 0.501 184 H N 1.343 120.446 119.070 0.054 0.000 2.448 184 H HA 0.069 4.625 4.556 0.000 0.000 0.292 184 H C 0.789 176.080 175.328 -0.062 0.000 1.035 184 H CA 1.220 57.214 56.048 -0.090 0.000 1.349 184 H CB 0.070 29.705 29.762 -0.213 0.000 1.425 184 H HN 0.736 nan 8.280 nan 0.000 0.539 185 R N -0.175 120.419 120.500 0.156 0.000 3.989 185 R HA -0.206 4.134 4.340 0.000 0.000 0.377 185 R C -0.700 175.600 176.300 -0.001 0.000 1.158 185 R CA 1.249 57.395 56.100 0.075 0.000 1.035 185 R CB -2.271 28.082 30.300 0.088 0.000 1.557 185 R HN 0.628 nan 8.270 nan 0.000 0.551 186 D N -0.805 119.699 120.400 0.175 0.000 3.710 186 D HA 0.076 4.716 4.640 0.000 0.000 0.274 186 D C -0.893 175.411 176.300 0.008 0.000 1.572 186 D CA -0.121 53.859 54.000 -0.034 0.000 0.782 186 D CB 0.529 41.145 40.800 -0.308 0.000 1.393 186 D HN -0.041 nan 8.370 nan 0.000 0.671 187 V N 2.869 122.700 119.914 -0.138 0.000 2.421 187 V HA 0.216 4.336 4.120 0.000 0.000 0.271 187 V C 0.553 176.529 176.094 -0.196 0.000 1.031 187 V CA 0.681 62.774 62.300 -0.345 0.000 1.032 187 V CB 0.160 31.764 31.823 -0.365 0.000 1.009 187 V HN 0.199 nan 8.190 nan 0.000 0.477 188 K N 5.204 125.486 120.400 -0.196 0.000 2.372 188 K HA 0.660 4.980 4.320 0.000 0.000 0.251 188 K C -2.546 173.933 176.600 -0.202 0.000 1.055 188 K CA -1.915 54.276 56.287 -0.160 0.000 0.879 188 K CB 1.080 33.503 32.500 -0.127 0.000 1.384 188 K HN 0.020 nan 8.250 nan 0.000 0.465 189 P HA -0.111 nan 4.420 nan 0.000 0.216 189 P C 0.260 177.463 177.300 -0.162 0.000 1.153 189 P CA 1.263 64.184 63.100 -0.299 0.000 0.844 189 P CB 0.087 31.602 31.700 -0.308 0.000 0.787 190 E N -0.649 119.485 120.200 -0.109 0.000 2.396 190 E HA -0.143 4.207 4.350 0.000 0.000 0.200 190 E C 0.736 177.303 176.600 -0.056 0.000 1.023 190 E CA 0.934 57.298 56.400 -0.061 0.000 0.857 190 E CB -1.127 28.535 29.700 -0.063 0.000 0.775 190 E HN 0.449 nan 8.360 nan 0.000 0.525 191 N N -0.293 118.351 118.700 -0.094 0.000 2.238 191 N HA 0.198 4.938 4.740 0.000 0.000 0.222 191 N C -0.912 174.528 175.510 -0.118 0.000 1.133 191 N CA -0.122 52.879 53.050 -0.082 0.000 0.854 191 N CB 0.519 38.954 38.487 -0.087 0.000 1.041 191 N HN -0.007 nan 8.380 nan 0.000 0.510 192 L N 1.952 123.095 121.223 -0.133 0.000 2.353 192 L HA 0.468 4.808 4.340 0.000 0.000 0.270 192 L C -0.783 175.998 176.870 -0.148 0.000 1.003 192 L CA -0.326 54.416 54.840 -0.165 0.000 0.862 192 L CB 1.051 42.976 42.059 -0.224 0.000 1.221 192 L HN -0.078 nan 8.230 nan 0.000 0.430 193 L N 1.528 122.684 121.223 -0.113 0.000 2.313 193 L HA 0.557 4.897 4.340 0.000 0.000 0.268 193 L C -0.892 175.918 176.870 -0.101 0.000 1.010 193 L CA -1.016 53.793 54.840 -0.051 0.000 0.814 193 L CB 1.615 43.688 42.059 0.023 0.000 1.304 193 L HN 0.276 nan 8.230 nan 0.000 0.441 194 Y N -0.605 119.713 120.300 0.029 0.000 2.387 194 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 194 Y C 1.515 177.423 175.900 0.014 0.000 1.133 194 Y CA -0.205 57.910 58.100 0.024 0.000 1.152 194 Y CB 1.997 40.472 38.460 0.025 0.000 1.215 194 Y HN 0.720 nan 8.280 nan 0.000 0.466 195 T N -2.143 112.536 114.554 0.208 0.000 2.777 195 T HA 0.019 4.369 4.350 0.000 0.000 0.266 195 T C 0.643 175.389 174.700 0.078 0.000 1.040 195 T CA 1.360 63.519 62.100 0.097 0.000 1.141 195 T CB -0.114 68.789 68.868 0.058 0.000 0.868 195 T HN 0.419 nan 8.240 nan 0.000 0.444 196 S N -0.574 115.180 115.700 0.090 0.000 2.874 196 S HA 0.575 5.045 4.470 0.000 0.000 0.318 196 S C 0.369 174.973 174.600 0.006 0.000 1.109 196 S CA -0.983 57.237 58.200 0.034 0.000 0.878 196 S CB 1.843 65.049 63.200 0.010 0.000 1.307 196 S HN 0.028 nan 8.310 nan 0.000 0.592 197 K N 0.573 120.963 120.400 -0.018 0.000 2.308 197 K HA 0.239 4.559 4.320 0.000 0.000 0.197 197 K C 0.248 176.808 176.600 -0.065 0.000 1.049 197 K CA 0.183 56.445 56.287 -0.042 0.000 0.991 197 K CB 0.037 32.523 32.500 -0.023 0.000 0.836 197 K HN 0.409 nan 8.250 nan 0.000 0.500 198 R N 1.730 122.203 120.500 -0.045 0.000 2.740 198 R HA -0.070 4.270 4.340 0.000 0.000 0.263 198 R C -1.580 174.674 176.300 -0.076 0.000 0.997 198 R CA -0.445 55.627 56.100 -0.046 0.000 1.108 198 R CB -0.199 30.087 30.300 -0.023 0.000 0.969 198 R HN 0.007 nan 8.270 nan 0.000 0.431 199 P HA -0.078 nan 4.420 nan 0.000 0.222 199 P C 0.183 177.448 177.300 -0.058 0.000 1.157 199 P CA 1.067 64.117 63.100 -0.084 0.000 0.816 199 P CB 0.076 31.744 31.700 -0.054 0.000 0.813 200 N N 0.135 118.823 118.700 -0.020 0.000 2.370 200 N HA 0.102 4.842 4.740 0.000 0.000 0.198 200 N C 0.413 175.948 175.510 0.041 0.000 1.156 200 N CA -0.212 52.848 53.050 0.016 0.000 0.839 200 N CB -0.520 37.974 38.487 0.012 0.000 0.989 200 N HN -0.045 nan 8.380 nan 0.000 0.468 201 A N 1.581 124.419 122.820 0.029 0.000 2.511 201 A HA 0.262 4.582 4.320 0.000 0.000 0.242 201 A C 0.821 178.538 177.584 0.221 0.000 1.069 201 A CA -0.347 51.740 52.037 0.084 0.000 0.763 201 A CB 0.128 19.158 19.000 0.051 0.000 1.001 201 A HN 0.313 nan 8.150 nan 0.000 0.498 202 I N 1.891 122.559 120.570 0.163 0.000 2.696 202 I HA 0.095 4.265 4.170 0.000 0.000 0.284 202 I C 0.107 176.301 176.117 0.129 0.000 1.129 202 I CA -0.401 60.976 61.300 0.129 0.000 1.410 202 I CB 0.527 38.507 38.000 -0.034 0.000 1.399 202 I HN 0.531 nan 8.210 nan 0.000 0.579 203 L N 6.894 128.131 121.223 0.024 0.000 2.292 203 L HA 0.395 4.735 4.340 0.000 0.000 0.284 203 L C -0.313 176.530 176.870 -0.046 0.000 1.065 203 L CA 0.113 54.809 54.840 -0.239 0.000 0.806 203 L CB 0.498 42.359 42.059 -0.330 0.000 1.175 203 L HN 0.515 nan 8.230 nan 0.000 0.431 204 K N 4.417 124.760 120.400 -0.094 0.000 2.371 204 K HA 0.471 4.791 4.320 0.000 0.000 0.251 204 K C -1.522 175.055 176.600 -0.038 0.000 0.934 204 K CA -1.088 55.188 56.287 -0.017 0.000 0.798 204 K CB 2.469 34.971 32.500 0.003 0.000 1.204 204 K HN 0.393 nan 8.250 nan 0.000 0.427 205 L N 1.906 123.122 121.223 -0.011 0.000 2.350 205 L HA 0.421 4.761 4.340 0.000 0.000 0.275 205 L C -0.180 176.702 176.870 0.020 0.000 1.099 205 L CA 0.625 55.425 54.840 -0.067 0.000 0.808 205 L CB 1.285 43.271 42.059 -0.121 0.000 1.149 205 L HN 0.876 nan 8.230 nan 0.000 0.442 206 T N -0.170 114.386 114.554 0.003 0.000 2.838 206 T HA 0.553 4.903 4.350 0.000 0.000 0.292 206 T C -0.767 173.996 174.700 0.106 0.000 1.113 206 T CA -0.591 61.575 62.100 0.110 0.000 1.008 206 T CB 1.292 70.230 68.868 0.117 0.000 1.259 206 T HN 0.671 nan 8.240 nan 0.000 0.520 207 D N -0.361 120.151 120.400 0.186 0.000 4.248 207 D HA -0.144 4.496 4.640 0.000 0.000 0.248 207 D C -0.815 175.454 176.300 -0.053 0.000 1.056 207 D CA 0.129 54.220 54.000 0.151 0.000 1.191 207 D CB -1.353 39.517 40.800 0.115 0.000 0.870 207 D HN 0.549 nan 8.370 nan 0.000 0.410 208 F N 0.787 120.712 119.950 -0.043 0.000 2.663 208 F HA 0.357 4.884 4.527 0.000 0.000 0.299 208 F C 2.257 178.032 175.800 -0.041 0.000 1.143 208 F CA 0.312 58.230 58.000 -0.138 0.000 1.387 208 F CB 0.388 39.342 39.000 -0.077 0.000 1.019 208 F HN 0.402 nan 8.300 nan 0.000 0.523 209 G N -0.753 108.134 108.800 0.145 0.000 2.498 209 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 209 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 209 G C 1.261 176.136 174.900 -0.042 0.000 1.119 209 G CA 0.767 45.922 45.100 0.091 0.000 0.766 209 G HN 0.436 nan 8.290 nan 0.000 0.552 210 F N 0.339 120.223 119.950 -0.111 0.000 2.784 210 F HA 0.506 5.033 4.527 0.000 0.000 0.323 210 F C 1.698 177.435 175.800 -0.106 0.000 1.085 210 F CA -0.557 57.387 58.000 -0.093 0.000 1.196 210 F CB 0.471 39.416 39.000 -0.092 0.000 1.053 210 F HN 0.117 nan 8.300 nan 0.000 0.578 211 A N 2.282 125.102 122.820 -0.000 0.000 2.603 211 A HA 0.128 4.448 4.320 0.000 0.000 0.235 211 A C 0.247 177.874 177.584 0.071 0.000 1.035 211 A CA 0.590 52.629 52.037 0.003 0.000 0.755 211 A CB -0.045 19.016 19.000 0.102 0.000 0.954 211 A HN 0.361 nan 8.150 nan 0.000 0.511 212 K N 2.021 122.463 120.400 0.069 0.000 2.464 212 K HA 0.406 4.726 4.320 0.000 0.000 0.253 212 K C -0.436 176.195 176.600 0.052 0.000 0.933 212 K CA -0.604 55.714 56.287 0.052 0.000 0.801 212 K CB 1.557 34.080 32.500 0.038 0.000 1.271 212 K HN 0.765 nan 8.250 nan 0.000 0.430 213 E N 0.673 120.897 120.200 0.040 0.000 2.418 213 E HA 0.003 4.353 4.350 0.000 0.000 0.261 213 E C -0.391 176.216 176.600 0.011 0.000 1.070 213 E CA 0.430 56.847 56.400 0.029 0.000 0.931 213 E CB 0.701 30.415 29.700 0.023 0.000 0.954 213 E HN 0.559 nan 8.360 nan 0.000 0.439 214 T N 0.362 114.916 114.554 0.000 0.000 3.355 214 T HA 0.334 4.684 4.350 0.000 0.000 0.276 214 T C -0.410 174.279 174.700 -0.018 0.000 1.003 214 T CA -0.116 61.974 62.100 -0.016 0.000 0.943 214 T CB -0.067 68.778 68.868 -0.038 0.000 1.158 214 T HN 0.440 nan 8.240 nan 0.000 0.513 215 T N 0.456 115.003 114.554 -0.011 0.000 2.010 215 T HA 0.025 4.375 4.350 0.000 0.000 0.643 215 T C -0.380 174.317 174.700 -0.006 0.000 1.080 215 T CA 0.103 62.197 62.100 -0.011 0.000 2.931 215 T CB -0.650 68.209 68.868 -0.015 0.000 1.967 215 T HN 0.701 nan 8.240 nan 0.000 0.413 228 Y N -1.494 118.527 120.300 -0.465 0.000 2.710 228 Y HA 0.347 4.897 4.550 0.000 0.000 0.278 228 Y C 0.860 176.649 175.900 -0.185 0.000 1.014 228 Y CA -0.312 57.652 58.100 -0.227 0.000 1.227 228 Y CB -0.447 37.973 38.460 -0.066 0.000 1.408 228 Y HN 0.273 nan 8.280 nan 0.000 0.580 229 Y N -0.057 119.799 120.300 -0.740 0.000 2.524 229 Y HA 0.548 5.098 4.550 0.000 0.000 0.266 229 Y C 0.166 175.928 175.900 -0.230 0.000 1.180 229 Y CA -1.455 56.349 58.100 -0.494 0.000 1.244 229 Y CB -0.475 37.657 38.460 -0.546 0.000 1.125 229 Y HN -0.034 nan 8.280 nan 0.000 0.524 230 V N 2.511 122.138 119.914 -0.477 0.000 2.470 230 V HA 0.671 4.791 4.120 0.000 0.000 0.276 230 V C 0.496 176.533 176.094 -0.096 0.000 1.040 230 V CA -0.671 61.479 62.300 -0.250 0.000 1.008 230 V CB -0.153 31.498 31.823 -0.287 0.000 0.990 230 V HN 0.533 nan 8.190 nan 0.000 0.477 231 A N 8.853 131.655 122.820 -0.030 0.000 2.425 231 A HA 0.556 4.876 4.320 0.000 0.000 0.249 231 A C -1.238 176.336 177.584 -0.016 0.000 1.084 231 A CA -0.861 51.170 52.037 -0.010 0.000 0.781 231 A CB 0.236 19.241 19.000 0.009 0.000 1.019 231 A HN 0.822 nan 8.150 nan 0.000 0.490 232 P HA -0.035 nan 4.420 nan 0.000 0.236 232 P C 0.237 177.535 177.300 -0.004 0.000 1.177 232 P CA 0.840 63.935 63.100 -0.009 0.000 0.773 232 P CB 0.070 31.769 31.700 -0.001 0.000 0.878 233 E N -0.805 119.397 120.200 0.002 0.000 2.416 233 E HA 0.066 4.416 4.350 0.000 0.000 0.189 233 E C 1.314 177.914 176.600 0.000 0.000 1.091 233 E CA 0.111 56.513 56.400 0.004 0.000 0.889 233 E CB -0.648 29.059 29.700 0.011 0.000 1.015 233 E HN 0.062 nan 8.360 nan 0.000 0.479 234 V N -0.035 119.876 119.914 -0.005 0.000 3.090 234 V HA 0.067 4.187 4.120 0.000 0.000 0.237 234 V C 1.009 177.095 176.094 -0.014 0.000 1.209 234 V CA -0.038 62.258 62.300 -0.007 0.000 1.209 234 V CB 0.082 31.901 31.823 -0.006 0.000 0.971 234 V HN 0.339 nan 8.190 nan 0.000 0.477 235 L N 2.558 123.769 121.223 -0.021 0.000 4.127 235 L HA 0.234 4.574 4.340 0.000 0.000 0.248 235 L C 0.985 177.846 176.870 -0.015 0.000 1.496 235 L CA 0.890 55.717 54.840 -0.022 0.000 1.022 235 L CB -1.955 40.090 42.059 -0.024 0.000 1.484 235 L HN 0.499 nan 8.230 nan 0.000 0.436 236 G N 0.965 109.758 108.800 -0.012 0.000 2.785 236 G HA2 -0.192 3.768 3.960 0.000 0.000 0.685 236 G HA3 -0.192 3.768 3.960 0.000 0.000 0.685 236 G C -2.246 172.647 174.900 -0.011 0.000 1.480 236 G CA -0.698 44.395 45.100 -0.012 0.000 0.915 236 G HN 0.309 nan 8.290 nan 0.000 0.576 237 P HA 0.397 nan 4.420 nan 0.000 0.336 237 P C 0.209 177.500 177.300 -0.015 0.000 1.435 237 P CA 0.861 63.952 63.100 -0.014 0.000 0.860 237 P CB 0.367 32.053 31.700 -0.023 0.000 2.095 238 E N -2.610 117.577 120.200 -0.021 0.000 4.246 238 E HA 0.052 4.402 4.350 0.000 0.000 0.343 238 E C -1.234 175.355 176.600 -0.019 0.000 1.118 238 E CA -0.536 55.850 56.400 -0.023 0.000 0.877 238 E CB 0.019 29.706 29.700 -0.021 0.000 1.099 238 E HN 0.011 nan 8.360 nan 0.000 0.574 239 K N 3.259 123.638 120.400 -0.035 0.000 2.126 239 K HA 0.220 4.540 4.320 0.000 0.000 0.257 239 K C 0.984 177.621 176.600 0.062 0.000 1.007 239 K CA -0.127 56.127 56.287 -0.055 0.000 0.928 239 K CB 0.109 32.552 32.500 -0.095 0.000 1.013 239 K HN 0.550 nan 8.250 nan 0.000 0.473 240 Y N 1.090 121.366 120.300 -0.039 0.000 2.144 240 Y HA -0.497 4.053 4.550 0.000 0.000 0.277 240 Y C 1.413 177.285 175.900 -0.047 0.000 1.229 240 Y CA 0.881 58.957 58.100 -0.041 0.000 1.144 240 Y CB -0.121 38.312 38.460 -0.044 0.000 0.953 240 Y HN 0.656 nan 8.280 nan 0.000 0.515 241 D N 0.083 120.557 120.400 0.123 0.000 2.034 241 D HA -0.349 4.291 4.640 0.000 0.000 0.605 241 D C 1.570 177.880 176.300 0.017 0.000 0.732 241 D CA 2.448 56.475 54.000 0.044 0.000 1.697 241 D CB -0.886 39.915 40.800 0.002 0.000 0.219 241 D HN 0.373 nan 8.370 nan 0.000 0.339 242 K N 0.360 120.717 120.400 -0.072 0.000 2.063 242 K HA -0.132 4.188 4.320 0.000 0.000 0.208 242 K C 2.351 178.964 176.600 0.021 0.000 1.048 242 K CA 1.719 57.892 56.287 -0.190 0.000 0.928 242 K CB -0.369 31.805 32.500 -0.543 0.000 0.713 242 K HN 0.395 nan 8.250 nan 0.000 0.442 243 S N 1.344 117.058 115.700 0.023 0.000 2.402 243 S HA -0.277 4.193 4.470 0.000 0.000 0.233 243 S C 2.357 177.004 174.600 0.078 0.000 1.030 243 S CA 1.483 59.714 58.200 0.051 0.000 1.003 243 S CB -1.122 62.070 63.200 -0.013 0.000 0.813 243 S HN 0.457 nan 8.310 nan 0.000 0.477 244 C N 2.320 121.651 119.300 0.051 0.000 2.385 244 C HA -0.174 4.286 4.460 0.000 0.000 0.275 244 C C 2.422 177.475 174.990 0.105 0.000 1.207 244 C CA 1.691 60.733 59.018 0.040 0.000 1.760 244 C CB -1.658 26.095 27.740 0.023 0.000 2.051 244 C HN 0.624 nan 8.230 nan 0.000 0.467 245 D N 0.139 120.615 120.400 0.127 0.000 2.097 245 D HA -0.121 4.519 4.640 0.000 0.000 0.195 245 D C 2.226 178.568 176.300 0.069 0.000 0.989 245 D CA 1.294 55.353 54.000 0.099 0.000 0.827 245 D CB -0.507 40.373 40.800 0.133 0.000 0.966 245 D HN 0.417 nan 8.370 nan 0.000 0.456 246 M N -0.264 119.399 119.600 0.105 0.000 2.202 246 M HA -0.153 4.327 4.480 0.000 0.000 0.262 246 M C 2.097 178.455 176.300 0.096 0.000 1.063 246 M CA 0.833 56.162 55.300 0.048 0.000 1.097 246 M CB -1.082 31.572 32.600 0.089 0.000 1.382 246 M HN 0.347 nan 8.290 nan 0.000 0.413 247 W N 1.439 122.714 121.300 -0.042 0.000 2.353 247 W HA -0.172 4.488 4.660 0.000 0.000 0.319 247 W C 2.111 178.598 176.519 -0.053 0.000 1.207 247 W CA 1.859 59.176 57.345 -0.046 0.000 1.291 247 W CB -0.751 28.673 29.460 -0.061 0.000 1.159 247 W HN 0.212 nan 8.180 nan 0.000 0.478 248 S N 1.734 117.621 115.700 0.312 0.000 2.393 248 S HA -0.303 4.167 4.470 0.000 0.000 0.234 248 S C 1.782 176.348 174.600 -0.056 0.000 1.064 248 S CA 2.153 60.425 58.200 0.119 0.000 1.088 248 S CB -1.028 62.197 63.200 0.041 0.000 0.939 248 S HN 0.309 nan 8.310 nan 0.000 0.448 249 L N 1.375 122.546 121.223 -0.086 0.000 2.083 249 L HA 0.004 4.344 4.340 0.000 0.000 0.209 249 L C 2.387 179.202 176.870 -0.091 0.000 1.083 249 L CA 1.724 56.474 54.840 -0.150 0.000 0.752 249 L CB -1.086 40.794 42.059 -0.298 0.000 0.899 249 L HN 0.360 nan 8.230 nan 0.000 0.433 250 G N -1.489 107.237 108.800 -0.124 0.000 2.422 250 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 250 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 250 G C 1.515 176.318 174.900 -0.162 0.000 1.146 250 G CA 0.989 46.007 45.100 -0.138 0.000 0.769 250 G HN 0.299 nan 8.290 nan 0.000 0.547 251 V N 0.963 120.713 119.914 -0.274 0.000 2.427 251 V HA -0.086 4.034 4.120 0.000 0.000 0.248 251 V C 2.740 178.885 176.094 0.086 0.000 1.051 251 V CA 1.214 63.422 62.300 -0.153 0.000 1.048 251 V CB -0.296 31.438 31.823 -0.149 0.000 0.666 251 V HN 0.378 nan 8.190 nan 0.000 0.456 252 I N -0.590 120.014 120.570 0.057 0.000 2.226 252 I HA -0.322 3.848 4.170 0.000 0.000 0.245 252 I C 2.506 178.758 176.117 0.224 0.000 1.100 252 I CA 2.002 63.370 61.300 0.115 0.000 1.374 252 I CB -0.252 37.731 38.000 -0.028 0.000 1.057 252 I HN 0.327 nan 8.210 nan 0.000 0.413 253 M N -0.248 119.465 119.600 0.189 0.000 2.108 253 M HA -0.303 4.177 4.480 0.000 0.000 0.261 253 M C 2.444 178.901 176.300 0.261 0.000 1.066 253 M CA 1.989 57.436 55.300 0.246 0.000 1.107 253 M CB -0.296 32.442 32.600 0.231 0.000 1.356 253 M HN 0.217 nan 8.290 nan 0.000 0.406 254 Y N 1.079 121.460 120.300 0.135 0.000 2.070 254 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 254 Y C 1.937 177.930 175.900 0.154 0.000 1.148 254 Y CA 2.423 60.643 58.100 0.200 0.000 1.125 254 Y CB -0.337 38.157 38.460 0.057 0.000 0.975 254 Y HN 0.202 nan 8.280 nan 0.000 0.492 255 I N -0.084 120.687 120.570 0.335 0.000 2.208 255 I HA -0.356 3.814 4.170 0.000 0.000 0.245 255 I C 2.479 178.629 176.117 0.054 0.000 1.097 255 I CA 1.255 62.667 61.300 0.187 0.000 1.363 255 I CB -0.554 37.732 38.000 0.478 0.000 1.051 255 I HN 0.347 nan 8.210 nan 0.000 0.413 256 L N 0.306 121.698 121.223 0.282 0.000 2.081 256 L HA -0.257 4.083 4.340 0.000 0.000 0.212 256 L C 2.385 179.360 176.870 0.176 0.000 1.080 256 L CA 1.618 56.642 54.840 0.306 0.000 0.754 256 L CB -0.252 42.072 42.059 0.441 0.000 0.893 256 L HN 0.348 nan 8.230 nan 0.000 0.433 257 L N -1.382 119.784 121.223 -0.095 0.000 2.509 257 L HA -0.095 4.245 4.340 0.000 0.000 0.222 257 L C 1.858 178.349 176.870 -0.632 0.000 1.123 257 L CA 0.443 55.066 54.840 -0.362 0.000 0.856 257 L CB 0.109 41.851 42.059 -0.530 0.000 0.985 257 L HN 0.563 nan 8.230 nan 0.000 0.456 258 C N -4.127 114.784 119.300 -0.649 0.000 4.095 258 C HA 0.539 4.999 4.460 0.000 0.000 0.327 258 C C 1.505 176.206 174.990 -0.482 0.000 1.811 258 C CA 0.019 58.581 59.018 -0.760 0.000 1.785 258 C CB 0.268 27.183 27.740 -1.374 0.000 3.120 258 C HN 0.574 nan 8.230 nan 0.000 0.621 259 G N 0.904 109.470 108.800 -0.390 0.000 2.176 259 G HA2 -0.156 3.804 3.960 0.000 0.000 0.253 259 G HA3 -0.156 3.804 3.960 0.000 0.000 0.253 259 G C -0.302 174.539 174.900 -0.097 0.000 0.979 259 G CA 1.101 46.032 45.100 -0.282 0.000 0.641 259 G HN 1.713 nan 8.290 nan 0.000 0.530 260 Y N -1.500 118.768 120.300 -0.053 0.000 2.581 260 Y HA 0.835 5.385 4.550 0.000 0.000 0.345 260 Y C -2.760 173.331 175.900 0.318 0.000 1.036 260 Y CA -3.088 55.091 58.100 0.131 0.000 1.042 260 Y CB 0.791 39.372 38.460 0.202 0.000 1.289 260 Y HN 0.067 nan 8.280 nan 0.000 0.471 261 P HA 0.171 nan 4.420 nan 0.000 0.274 261 P C -2.319 175.050 177.300 0.115 0.000 1.237 261 P CA -1.667 61.659 63.100 0.376 0.000 0.793 261 P CB 1.668 33.592 31.700 0.374 0.000 0.977 262 P HA 0.022 nan 4.420 nan 0.000 0.224 262 P C -0.095 176.624 177.300 -0.968 0.000 1.157 262 P CA 1.035 63.385 63.100 -1.250 0.000 0.799 262 P CB 0.171 30.622 31.700 -2.082 0.000 0.809 263 F N -0.550 119.267 119.950 -0.222 0.000 2.411 263 F HA 0.379 4.906 4.527 0.000 0.000 0.352 263 F C 1.047 176.912 175.800 0.109 0.000 1.123 263 F CA -0.981 56.990 58.000 -0.048 0.000 1.044 263 F CB 0.787 39.797 39.000 0.016 0.000 1.135 263 F HN -0.175 nan 8.300 nan 0.000 0.461 264 Y N 0.327 120.759 120.300 0.219 0.000 2.453 264 Y HA 0.288 4.838 4.550 0.000 0.000 0.344 264 Y C 1.377 177.369 175.900 0.153 0.000 1.323 264 Y CA -0.291 57.910 58.100 0.169 0.000 1.526 264 Y CB 1.668 40.197 38.460 0.116 0.000 1.603 264 Y HN 0.634 nan 8.280 nan 0.000 0.563 265 S N -0.783 115.081 115.700 0.274 0.000 3.526 265 S HA 0.221 4.691 4.470 0.000 0.000 0.222 265 S C -0.487 174.164 174.600 0.085 0.000 1.001 265 S CA 0.344 58.636 58.200 0.153 0.000 0.831 265 S CB -0.268 63.002 63.200 0.116 0.000 0.941 265 S HN 0.851 nan 8.310 nan 0.000 0.585 273 P HA 0.240 nan 4.420 nan 0.000 0.233 273 P C 1.286 178.605 177.300 0.032 0.000 1.167 273 P CA 1.198 64.313 63.100 0.025 0.000 0.770 273 P CB -0.394 31.317 31.700 0.019 0.000 0.837 274 G N -0.989 107.839 108.800 0.047 0.000 2.744 274 G HA2 -0.070 3.890 3.960 0.000 0.000 0.211 274 G HA3 -0.070 3.890 3.960 0.000 0.000 0.211 274 G C 1.322 176.277 174.900 0.091 0.000 1.146 274 G CA 0.059 45.196 45.100 0.063 0.000 0.787 274 G HN 0.201 nan 8.290 nan 0.000 0.534 275 M N 0.098 119.756 119.600 0.097 0.000 2.156 275 M HA 0.129 4.609 4.480 0.000 0.000 0.264 275 M C 2.447 178.787 176.300 0.067 0.000 1.067 275 M CA 1.274 56.652 55.300 0.130 0.000 1.131 275 M CB -0.129 32.554 32.600 0.138 0.000 1.368 275 M HN 0.135 nan 8.290 nan 0.000 0.416 276 K N -0.258 120.158 120.400 0.026 0.000 2.020 276 K HA -0.193 4.127 4.320 0.000 0.000 0.212 276 K C 1.649 178.232 176.600 -0.029 0.000 1.050 276 K CA 2.436 58.709 56.287 -0.023 0.000 0.929 276 K CB -0.261 32.228 32.500 -0.018 0.000 0.714 276 K HN 0.538 nan 8.250 nan 0.000 0.443 277 T N -1.081 113.479 114.554 0.010 0.000 3.023 277 T HA 0.013 4.363 4.350 0.000 0.000 0.266 277 T C 1.750 176.484 174.700 0.057 0.000 1.093 277 T CA 0.451 62.562 62.100 0.018 0.000 1.129 277 T CB -0.075 68.808 68.868 0.026 0.000 0.899 277 T HN 0.202 nan 8.240 nan 0.000 0.491 278 R N 0.358 120.926 120.500 0.113 0.000 2.148 278 R HA 0.203 4.543 4.340 0.000 0.000 0.223 278 R C 2.257 178.694 176.300 0.229 0.000 1.088 278 R CA 0.840 57.085 56.100 0.241 0.000 0.985 278 R CB -0.377 30.138 30.300 0.358 0.000 0.880 278 R HN 0.441 nan 8.270 nan 0.000 0.451 279 I N 0.237 120.738 120.570 -0.115 0.000 2.233 279 I HA -0.229 3.941 4.170 0.000 0.000 0.243 279 I C 2.324 178.285 176.117 -0.259 0.000 1.093 279 I CA 1.160 62.111 61.300 -0.581 0.000 1.380 279 I CB -0.158 37.524 38.000 -0.530 0.000 1.067 279 I HN 0.111 nan 8.210 nan 0.000 0.413 280 R N 0.200 120.617 120.500 -0.138 0.000 2.081 280 R HA -0.130 4.210 4.340 0.000 0.000 0.235 280 R C 2.208 178.501 176.300 -0.013 0.000 1.131 280 R CA 1.299 57.343 56.100 -0.094 0.000 0.960 280 R CB -0.227 30.036 30.300 -0.061 0.000 0.856 280 R HN 0.299 nan 8.270 nan 0.000 0.436 281 M N -1.078 118.549 119.600 0.045 0.000 2.349 281 M HA 0.100 4.580 4.480 0.000 0.000 0.266 281 M C 1.075 177.467 176.300 0.154 0.000 1.076 281 M CA 1.125 56.474 55.300 0.082 0.000 1.126 281 M CB -0.051 32.598 32.600 0.081 0.000 1.392 281 M HN 0.503 nan 8.290 nan 0.000 0.440 282 G N 1.933 110.897 108.800 0.274 0.000 2.165 282 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 282 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 282 G C -0.230 174.964 174.900 0.490 0.000 1.035 282 G CA -0.282 45.104 45.100 0.478 0.000 0.744 282 G HN 0.537 nan 8.290 nan 0.000 0.501 283 Q N -0.178 119.901 119.800 0.466 0.000 2.389 283 Q HA 0.554 4.894 4.340 0.000 0.000 0.244 283 Q C -0.087 175.975 176.000 0.103 0.000 1.056 283 Q CA -0.235 55.688 55.803 0.201 0.000 0.908 283 Q CB 0.382 29.214 28.738 0.157 0.000 1.273 283 Q HN 0.828 nan 8.270 nan 0.000 0.471 284 Y N -0.854 119.246 120.300 -0.334 0.000 2.638 284 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 284 Y C -0.940 174.638 175.900 -0.537 0.000 1.155 284 Y CA -1.381 56.360 58.100 -0.599 0.000 1.046 284 Y CB 1.364 39.191 38.460 -1.054 0.000 1.303 284 Y HN 0.292 nan 8.280 nan 0.000 0.460 285 E N 0.485 120.411 120.200 -0.456 0.000 2.393 285 E HA 0.522 4.872 4.350 0.000 0.000 0.265 285 E C -1.846 174.319 176.600 -0.725 0.000 0.941 285 E CA -1.136 54.953 56.400 -0.518 0.000 0.801 285 E CB 2.408 31.972 29.700 -0.226 0.000 1.313 285 E HN 0.579 nan 8.360 nan 0.000 0.435 286 F N 1.998 121.711 119.950 -0.394 0.000 2.366 286 F HA 0.258 4.785 4.527 0.000 0.000 0.328 286 F C -2.007 173.720 175.800 -0.121 0.000 1.180 286 F CA -1.903 55.597 58.000 -0.833 0.000 1.232 286 F CB 0.664 39.077 39.000 -0.978 0.000 1.513 286 F HN 0.010 nan 8.300 nan 0.000 0.540 287 P HA -0.045 nan 4.420 nan 0.000 0.267 287 P C -0.343 177.172 177.300 0.357 0.000 1.200 287 P CA 0.102 63.389 63.100 0.311 0.000 0.772 287 P CB 0.832 32.710 31.700 0.296 0.000 0.855 288 N N 2.945 121.760 118.700 0.191 0.000 2.483 288 N HA 0.127 4.867 4.740 0.000 0.000 0.269 288 N C -1.263 174.284 175.510 0.061 0.000 1.209 288 N CA -1.156 51.959 53.050 0.109 0.000 0.969 288 N CB 0.514 39.046 38.487 0.075 0.000 1.173 288 N HN 0.403 nan 8.380 nan 0.000 0.475 289 P HA 0.073 nan 4.420 nan 0.000 0.235 289 P C 0.328 177.475 177.300 -0.255 0.000 1.177 289 P CA 0.782 63.845 63.100 -0.061 0.000 0.785 289 P CB 0.538 32.247 31.700 0.014 0.000 0.885 290 E N 0.515 120.422 120.200 -0.488 0.000 2.033 290 E HA -0.170 4.180 4.350 0.000 0.000 0.199 290 E C 0.690 177.036 176.600 -0.423 0.000 1.011 290 E CA 1.395 57.319 56.400 -0.793 0.000 0.815 290 E CB -1.127 28.189 29.700 -0.640 0.000 0.755 290 E HN 0.370 nan 8.360 nan 0.000 0.451 291 W N 1.053 122.270 121.300 -0.138 0.000 2.423 291 W HA 0.179 4.840 4.660 0.000 0.000 0.447 291 W C 1.068 177.544 176.519 -0.072 0.000 0.711 291 W CA -0.111 57.180 57.345 -0.090 0.000 2.283 291 W CB 0.138 29.616 29.460 0.031 0.000 0.914 291 W HN -0.013 nan 8.180 nan 0.000 0.641 292 S N 0.440 116.178 115.700 0.065 0.000 2.620 292 S HA -0.071 4.399 4.470 0.000 0.000 0.234 292 S C 1.316 175.932 174.600 0.026 0.000 1.064 292 S CA 0.275 58.506 58.200 0.051 0.000 0.920 292 S CB 0.081 63.300 63.200 0.031 0.000 0.826 292 S HN 0.352 nan 8.310 nan 0.000 0.557 293 E N 2.187 122.388 120.200 0.002 0.000 2.830 293 E HA 0.256 4.606 4.350 0.000 0.000 0.225 293 E C -0.747 175.829 176.600 -0.039 0.000 1.109 293 E CA -0.243 56.150 56.400 -0.012 0.000 1.392 293 E CB -0.097 29.598 29.700 -0.009 0.000 1.349 293 E HN 0.190 nan 8.360 nan 0.000 0.433 294 V N 0.160 120.053 119.914 -0.036 0.000 2.427 294 V HA 0.297 4.417 4.120 0.000 0.000 0.286 294 V C 0.825 176.879 176.094 -0.067 0.000 1.034 294 V CA -1.067 61.194 62.300 -0.063 0.000 0.893 294 V CB 1.395 33.213 31.823 -0.008 0.000 0.982 294 V HN 0.301 nan 8.190 nan 0.000 0.452 295 S N 1.563 117.205 115.700 -0.096 0.000 2.569 295 S HA 0.004 4.474 4.470 0.000 0.000 0.274 295 S C 1.201 175.706 174.600 -0.159 0.000 1.353 295 S CA 0.390 58.529 58.200 -0.102 0.000 1.023 295 S CB 0.901 64.052 63.200 -0.082 0.000 0.876 295 S HN 1.001 nan 8.310 nan 0.000 0.540 296 E N 1.772 121.893 120.200 -0.132 0.000 2.216 296 E HA -0.088 4.262 4.350 0.000 0.000 0.192 296 E C 1.804 178.304 176.600 -0.167 0.000 0.988 296 E CA 1.769 58.071 56.400 -0.164 0.000 0.834 296 E CB -0.309 29.329 29.700 -0.103 0.000 0.772 296 E HN 0.799 nan 8.360 nan 0.000 0.479 297 E N -0.294 119.833 120.200 -0.121 0.000 2.086 297 E HA -0.255 4.095 4.350 0.000 0.000 0.205 297 E C 1.853 178.360 176.600 -0.156 0.000 1.027 297 E CA 2.082 58.435 56.400 -0.079 0.000 0.830 297 E CB -0.113 29.573 29.700 -0.024 0.000 0.751 297 E HN 0.238 nan 8.360 nan 0.000 0.456 298 V N 0.803 120.511 119.914 -0.344 0.000 2.323 298 V HA -0.215 3.905 4.120 0.000 0.000 0.244 298 V C 2.281 178.106 176.094 -0.449 0.000 1.041 298 V CA 2.104 64.047 62.300 -0.595 0.000 1.025 298 V CB -0.407 30.938 31.823 -0.797 0.000 0.656 298 V HN 0.257 nan 8.190 nan 0.000 0.451 299 K N -0.765 119.341 120.400 -0.490 0.000 2.103 299 K HA -0.241 4.079 4.320 0.000 0.000 0.207 299 K C 2.130 178.582 176.600 -0.246 0.000 1.048 299 K CA 1.746 57.602 56.287 -0.719 0.000 0.930 299 K CB -0.314 31.477 32.500 -1.182 0.000 0.716 299 K HN 0.247 nan 8.250 nan 0.000 0.444 300 M N 1.147 120.649 119.600 -0.163 0.000 2.117 300 M HA -0.104 4.376 4.480 0.000 0.000 0.262 300 M C 1.914 178.226 176.300 0.019 0.000 1.065 300 M CA 1.223 56.504 55.300 -0.032 0.000 1.114 300 M CB -0.439 32.148 32.600 -0.021 0.000 1.361 300 M HN 0.119 nan 8.290 nan 0.000 0.408 301 L N 0.282 121.498 121.223 -0.011 0.000 1.989 301 L HA -0.178 4.162 4.340 0.000 0.000 0.211 301 L C 2.174 179.051 176.870 0.011 0.000 1.071 301 L CA 1.917 56.752 54.840 -0.008 0.000 0.749 301 L CB -0.957 40.951 42.059 -0.252 0.000 0.890 301 L HN 0.379 nan 8.230 nan 0.000 0.431 302 I N -0.622 119.936 120.570 -0.021 0.000 2.315 302 I HA -0.349 3.821 4.170 0.000 0.000 0.251 302 I C 2.657 178.832 176.117 0.096 0.000 1.125 302 I CA 1.443 62.781 61.300 0.063 0.000 1.392 302 I CB -0.707 37.397 38.000 0.173 0.000 1.065 302 I HN 0.397 nan 8.210 nan 0.000 0.424 303 R N 0.617 121.214 120.500 0.162 0.000 2.115 303 R HA -0.118 4.222 4.340 0.000 0.000 0.226 303 R C 1.809 178.193 176.300 0.139 0.000 1.100 303 R CA 1.308 57.533 56.100 0.209 0.000 0.980 303 R CB -0.189 30.228 30.300 0.195 0.000 0.875 303 R HN 0.401 nan 8.270 nan 0.000 0.445 304 N N -0.038 118.729 118.700 0.111 0.000 2.457 304 N HA -0.004 4.736 4.740 0.000 0.000 0.180 304 N C 1.417 176.993 175.510 0.111 0.000 1.050 304 N CA 0.515 53.631 53.050 0.110 0.000 0.906 304 N CB 0.222 38.779 38.487 0.117 0.000 0.968 304 N HN 0.124 nan 8.380 nan 0.000 0.445 305 L N -0.387 120.888 121.223 0.085 0.000 2.162 305 L HA 0.073 4.413 4.340 0.000 0.000 0.205 305 L C 1.090 177.962 176.870 0.003 0.000 1.086 305 L CA 0.694 55.569 54.840 0.058 0.000 0.778 305 L CB -0.142 41.935 42.059 0.030 0.000 0.928 305 L HN 0.165 nan 8.230 nan 0.000 0.446 306 L N -0.095 121.061 121.223 -0.112 0.000 2.645 306 L HA 0.066 4.406 4.340 0.000 0.000 0.234 306 L C 0.619 177.595 176.870 0.176 0.000 1.165 306 L CA -0.081 54.583 54.840 -0.294 0.000 0.944 306 L CB -0.383 41.288 42.059 -0.647 0.000 1.149 306 L HN 0.068 nan 8.230 nan 0.000 0.446 307 K N 0.682 121.213 120.400 0.218 0.000 2.436 307 K HA 0.001 4.321 4.320 0.000 0.000 0.275 307 K C 1.425 178.196 176.600 0.285 0.000 0.999 307 K CA 0.421 56.843 56.287 0.226 0.000 0.980 307 K CB 1.193 33.779 32.500 0.144 0.000 0.919 307 K HN 0.142 nan 8.250 nan 0.000 0.484 308 T N -1.802 112.878 114.554 0.210 0.000 3.043 308 T HA -0.065 4.285 4.350 0.000 0.000 0.263 308 T C 0.636 175.329 174.700 -0.012 0.000 1.094 308 T CA 0.199 62.365 62.100 0.110 0.000 1.127 308 T CB 0.157 69.071 68.868 0.076 0.000 0.905 308 T HN 0.412 nan 8.240 nan 0.000 0.490 309 E N 2.787 122.988 120.200 0.002 0.000 2.105 309 E HA 0.308 4.658 4.350 0.000 0.000 0.285 309 E C -1.930 174.610 176.600 -0.101 0.000 1.055 309 E CA -3.114 53.248 56.400 -0.063 0.000 0.843 309 E CB 1.339 31.021 29.700 -0.031 0.000 1.067 309 E HN 0.032 nan 8.360 nan 0.000 0.398 310 P HA -0.218 nan 4.420 nan 0.000 0.216 310 P C 1.167 178.366 177.300 -0.169 0.000 1.154 310 P CA 2.029 64.962 63.100 -0.278 0.000 0.865 310 P CB 0.110 31.404 31.700 -0.678 0.000 0.789 311 T N -2.782 111.671 114.554 -0.168 0.000 2.985 311 T HA -0.111 4.239 4.350 0.000 0.000 0.266 311 T C 1.937 176.626 174.700 -0.018 0.000 1.076 311 T CA 0.854 62.909 62.100 -0.074 0.000 1.135 311 T CB -0.730 68.107 68.868 -0.051 0.000 0.890 311 T HN 0.074 nan 8.240 nan 0.000 0.480 312 Q N 0.044 119.835 119.800 -0.014 0.000 2.364 312 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 312 Q C 1.155 177.180 176.000 0.043 0.000 0.970 312 Q CA 0.260 56.075 55.803 0.020 0.000 0.888 312 Q CB 0.094 28.848 28.738 0.026 0.000 0.951 312 Q HN 0.481 nan 8.270 nan 0.000 0.469 313 R N 0.746 121.271 120.500 0.042 0.000 2.543 313 R HA 0.129 4.469 4.340 0.000 0.000 0.277 313 R C 0.108 176.460 176.300 0.087 0.000 1.074 313 R CA -0.189 55.958 56.100 0.079 0.000 1.076 313 R CB 0.555 30.908 30.300 0.089 0.000 0.993 313 R HN 0.119 nan 8.270 nan 0.000 0.459 314 M N 2.243 121.911 119.600 0.113 0.000 2.245 314 M HA -0.015 4.465 4.480 0.000 0.000 0.312 314 M C 0.011 176.392 176.300 0.135 0.000 1.070 314 M CA 0.743 56.123 55.300 0.134 0.000 1.162 314 M CB 0.688 33.396 32.600 0.181 0.000 1.448 314 M HN 0.777 nan 8.290 nan 0.000 0.446 315 T N 1.074 115.713 114.554 0.142 0.000 2.929 315 T HA 0.266 4.616 4.350 0.000 0.000 0.284 315 T C 0.808 175.612 174.700 0.174 0.000 1.014 315 T CA -0.967 61.218 62.100 0.141 0.000 1.051 315 T CB 1.088 70.027 68.868 0.118 0.000 1.028 315 T HN 0.691 nan 8.240 nan 0.000 0.485 316 I N 2.112 122.784 120.570 0.170 0.000 2.502 316 I HA -0.103 4.067 4.170 0.000 0.000 0.258 316 I C 2.062 178.289 176.117 0.182 0.000 1.172 316 I CA 1.826 63.202 61.300 0.126 0.000 1.430 316 I CB -0.705 37.333 38.000 0.064 0.000 1.086 316 I HN 0.905 nan 8.210 nan 0.000 0.440 317 T N 0.075 114.728 114.554 0.165 0.000 2.894 317 T HA -0.056 4.295 4.350 0.000 0.000 0.258 317 T C 1.634 176.431 174.700 0.162 0.000 1.043 317 T CA 1.229 63.417 62.100 0.148 0.000 1.141 317 T CB -0.139 68.794 68.868 0.109 0.000 0.873 317 T HN 0.471 nan 8.240 nan 0.000 0.449 318 E N 0.743 121.042 120.200 0.165 0.000 2.118 318 E HA -0.134 4.216 4.350 0.000 0.000 0.195 318 E C 1.809 178.538 176.600 0.215 0.000 0.992 318 E CA 0.972 57.469 56.400 0.161 0.000 0.804 318 E CB -0.312 29.475 29.700 0.146 0.000 0.741 318 E HN 0.458 nan 8.360 nan 0.000 0.458 319 F N 1.277 121.290 119.950 0.106 0.000 2.102 319 F HA -0.176 4.351 4.527 0.000 0.000 0.298 319 F C 2.119 177.977 175.800 0.097 0.000 1.105 319 F CA 1.242 59.303 58.000 0.102 0.000 1.239 319 F CB 0.040 39.077 39.000 0.062 0.000 0.991 319 F HN -0.072 nan 8.300 nan 0.000 0.474 320 M N 0.124 119.926 119.600 0.336 0.000 2.557 320 M HA -0.106 4.374 4.480 0.000 0.000 0.259 320 M C 1.184 177.530 176.300 0.077 0.000 1.086 320 M CA 0.926 56.347 55.300 0.201 0.000 1.096 320 M CB -1.249 31.465 32.600 0.190 0.000 1.424 320 M HN 0.238 nan 8.290 nan 0.000 0.488 321 N N -1.066 117.686 118.700 0.087 0.000 2.322 321 N HA -0.037 4.703 4.740 0.000 0.000 0.181 321 N C 0.489 176.043 175.510 0.073 0.000 1.088 321 N CA 0.113 53.202 53.050 0.065 0.000 0.885 321 N CB 0.141 38.666 38.487 0.064 0.000 1.013 321 N HN 0.343 nan 8.380 nan 0.000 0.472 322 H N 2.693 121.729 119.070 -0.056 0.000 2.897 322 H HA 0.042 4.598 4.556 0.000 0.000 0.347 322 H C -1.633 173.665 175.328 -0.050 0.000 1.068 322 H CA -0.780 55.233 56.048 -0.059 0.000 1.426 322 H CB 1.444 31.138 29.762 -0.113 0.000 1.410 322 H HN -0.036 nan 8.280 nan 0.000 0.597 323 P HA -0.110 nan 4.420 nan 0.000 0.219 323 P C 1.430 178.873 177.300 0.237 0.000 1.150 323 P CA 0.909 64.111 63.100 0.170 0.000 0.814 323 P CB -0.161 31.575 31.700 0.060 0.000 0.787 324 W N 0.260 121.712 121.300 0.252 0.000 2.341 324 W HA -0.161 4.499 4.660 0.000 0.000 0.283 324 W C 1.572 178.016 176.519 -0.124 0.000 1.215 324 W CA 1.449 58.782 57.345 -0.019 0.000 1.211 324 W CB -0.369 28.981 29.460 -0.183 0.000 1.131 324 W HN -0.163 nan 8.180 nan 0.000 0.552 325 I N -0.844 119.642 120.570 -0.141 0.000 2.729 325 I HA -0.112 4.058 4.170 0.000 0.000 0.256 325 I C 2.213 178.219 176.117 -0.186 0.000 1.115 325 I CA 0.932 62.054 61.300 -0.296 0.000 1.446 325 I CB -1.250 36.533 38.000 -0.361 0.000 1.176 325 I HN 0.002 nan 8.210 nan 0.000 0.446 326 M N 0.202 119.751 119.600 -0.085 0.000 2.279 326 M HA -0.140 4.340 4.480 0.000 0.000 0.264 326 M C 0.845 177.106 176.300 -0.065 0.000 1.062 326 M CA 1.617 56.887 55.300 -0.050 0.000 1.099 326 M CB 0.203 32.798 32.600 -0.008 0.000 1.394 326 M HN 0.072 nan 8.290 nan 0.000 0.426 327 Q N -0.554 119.196 119.800 -0.084 0.000 2.324 327 Q HA 0.246 4.586 4.340 0.000 0.000 0.373 327 Q C 0.874 176.790 176.000 -0.141 0.000 0.909 327 Q CA 0.002 55.756 55.803 -0.082 0.000 1.135 327 Q CB 0.692 29.405 28.738 -0.042 0.000 1.313 327 Q HN 0.331 nan 8.270 nan 0.000 0.417 328 S N -0.096 115.483 115.700 -0.201 0.000 2.400 328 S HA -0.133 4.337 4.470 0.000 0.000 0.232 328 S C 1.849 176.335 174.600 -0.189 0.000 1.025 328 S CA 1.953 59.980 58.200 -0.289 0.000 0.993 328 S CB 0.053 63.083 63.200 -0.284 0.000 0.808 328 S HN 0.674 nan 8.310 nan 0.000 0.478 329 T N -0.641 113.840 114.554 -0.123 0.000 3.025 329 T HA 0.008 4.358 4.350 0.000 0.000 0.270 329 T C 1.268 175.928 174.700 -0.067 0.000 1.126 329 T CA 1.116 63.167 62.100 -0.082 0.000 1.105 329 T CB -0.141 68.692 68.868 -0.058 0.000 0.884 329 T HN 0.231 nan 8.240 nan 0.000 0.522 330 K N 0.673 121.031 120.400 -0.070 0.000 2.414 330 K HA 0.395 4.715 4.320 0.000 0.000 0.204 330 K C -0.524 176.053 176.600 -0.038 0.000 1.026 330 K CA -0.235 56.027 56.287 -0.043 0.000 1.108 330 K CB 0.579 33.062 32.500 -0.028 0.000 0.855 330 K HN 0.177 nan 8.250 nan 0.000 0.517 331 V N 2.975 122.845 119.914 -0.074 0.000 2.567 331 V HA 0.321 4.441 4.120 0.000 0.000 0.289 331 V C -2.193 173.880 176.094 -0.036 0.000 1.049 331 V CA -2.184 60.083 62.300 -0.055 0.000 0.969 331 V CB 1.159 32.876 31.823 -0.177 0.000 0.995 331 V HN 0.188 nan 8.190 nan 0.000 0.471 332 P HA 0.055 nan 4.420 nan 0.000 0.265 332 P C 0.099 177.380 177.300 -0.032 0.000 1.193 332 P CA 0.106 63.201 63.100 -0.008 0.000 0.765 332 P CB 0.287 31.994 31.700 0.011 0.000 0.823 333 Q N 0.465 120.241 119.800 -0.040 0.000 2.265 333 Q HA 0.013 4.353 4.340 0.000 0.000 0.217 333 Q C 0.623 176.587 176.000 -0.059 0.000 0.916 333 Q CA 0.220 55.991 55.803 -0.054 0.000 0.948 333 Q CB -0.445 28.267 28.738 -0.044 0.000 1.020 333 Q HN 0.487 nan 8.270 nan 0.000 0.462 334 T N 1.391 115.912 114.554 -0.055 0.000 2.946 334 T HA 0.112 4.462 4.350 0.000 0.000 0.311 334 T C -2.481 172.167 174.700 -0.087 0.000 1.063 334 T CA -1.129 60.937 62.100 -0.058 0.000 1.139 334 T CB 0.688 69.528 68.868 -0.048 0.000 0.994 334 T HN -0.020 nan 8.240 nan 0.000 0.547 335 P HA 0.348 nan 4.420 nan 0.000 0.279 335 P C -0.773 176.482 177.300 -0.074 0.000 1.239 335 P CA -0.622 62.432 63.100 -0.076 0.000 0.789 335 P CB 0.549 32.210 31.700 -0.065 0.000 0.933 336 L N 2.627 123.802 121.223 -0.080 0.000 2.303 336 L HA 0.379 4.719 4.340 0.000 0.000 0.266 336 L C 1.252 178.152 176.870 0.049 0.000 1.011 336 L CA -0.829 53.989 54.840 -0.036 0.000 0.818 336 L CB 0.054 42.015 42.059 -0.163 0.000 1.326 336 L HN 0.431 nan 8.230 nan 0.000 0.435 337 H N -0.570 118.418 119.070 -0.137 0.000 2.563 337 H HA 0.004 4.560 4.556 0.000 0.000 0.272 337 H C 1.549 176.826 175.328 -0.086 0.000 1.005 337 H CA 0.641 56.634 56.048 -0.092 0.000 1.171 337 H CB -0.383 29.329 29.762 -0.083 0.000 1.351 337 H HN 0.622 nan 8.280 nan 0.000 0.602 338 T N -0.883 113.694 114.554 0.038 0.000 2.665 338 T HA -0.250 4.100 4.350 0.000 0.000 0.268 338 T C 2.345 176.960 174.700 -0.142 0.000 1.035 338 T CA 1.843 63.910 62.100 -0.055 0.000 1.151 338 T CB -0.264 68.657 68.868 0.088 0.000 0.862 338 T HN 0.398 nan 8.240 nan 0.000 0.438 339 S N 0.176 115.813 115.700 -0.105 0.000 2.355 339 S HA -0.085 4.385 4.470 0.000 0.000 0.222 339 S C 2.197 176.715 174.600 -0.135 0.000 1.031 339 S CA 1.349 59.452 58.200 -0.162 0.000 0.993 339 S CB -0.215 62.917 63.200 -0.112 0.000 0.859 339 S HN 0.439 nan 8.310 nan 0.000 0.453 340 R N 0.370 120.817 120.500 -0.089 0.000 2.081 340 R HA -0.059 4.281 4.340 0.000 0.000 0.235 340 R C 1.919 178.181 176.300 -0.063 0.000 1.131 340 R CA 1.818 57.876 56.100 -0.069 0.000 0.960 340 R CB -0.358 29.907 30.300 -0.059 0.000 0.856 340 R HN 0.385 nan 8.270 nan 0.000 0.436 341 V N 0.900 120.783 119.914 -0.052 0.000 2.970 341 V HA -0.156 3.964 4.120 0.000 0.000 0.260 341 V C 1.984 178.015 176.094 -0.105 0.000 1.100 341 V CA 0.855 63.140 62.300 -0.026 0.000 1.122 341 V CB -0.373 31.483 31.823 0.055 0.000 0.721 341 V HN 0.221 nan 8.190 nan 0.000 0.483 342 L N -0.030 121.071 121.223 -0.202 0.000 2.095 342 L HA -0.016 4.324 4.340 0.000 0.000 0.204 342 L C 2.456 179.212 176.870 -0.190 0.000 1.080 342 L CA 1.597 56.243 54.840 -0.323 0.000 0.759 342 L CB -0.838 40.965 42.059 -0.426 0.000 0.914 342 L HN 0.271 nan 8.230 nan 0.000 0.439 343 K N -0.431 119.895 120.400 -0.122 0.000 1.991 343 K HA -0.250 4.070 4.320 0.000 0.000 0.212 343 K C 1.972 178.551 176.600 -0.035 0.000 1.049 343 K CA 1.537 57.787 56.287 -0.062 0.000 0.932 343 K CB -0.387 32.081 32.500 -0.053 0.000 0.717 343 K HN 0.132 nan 8.250 nan 0.000 0.441 344 E N 1.486 121.666 120.200 -0.034 0.000 2.068 344 E HA -0.221 4.129 4.350 0.000 0.000 0.207 344 E C 1.382 177.983 176.600 0.003 0.000 1.032 344 E CA 1.891 58.283 56.400 -0.013 0.000 0.839 344 E CB -0.112 29.582 29.700 -0.010 0.000 0.758 344 E HN 0.175 nan 8.360 nan 0.000 0.457 345 D N -0.907 119.490 120.400 -0.005 0.000 2.328 345 D HA -0.020 4.620 4.640 0.000 0.000 0.226 345 D C 1.293 177.654 176.300 0.102 0.000 1.066 345 D CA 0.134 54.163 54.000 0.048 0.000 0.861 345 D CB 0.040 40.868 40.800 0.047 0.000 0.912 345 D HN 0.108 nan 8.370 nan 0.000 0.521 346 K N 1.188 121.624 120.400 0.059 0.000 2.108 346 K HA -0.285 4.035 4.320 0.000 0.000 0.219 346 K C 1.605 178.321 176.600 0.195 0.000 1.054 346 K CA 1.787 58.143 56.287 0.115 0.000 0.945 346 K CB 0.130 32.672 32.500 0.070 0.000 0.728 346 K HN 0.183 nan 8.250 nan 0.000 0.462 347 E N -1.333 118.952 120.200 0.142 0.000 2.060 347 E HA -0.128 4.222 4.350 0.000 0.000 0.189 347 E C 2.028 178.710 176.600 0.137 0.000 0.974 347 E CA 1.199 57.672 56.400 0.122 0.000 0.808 347 E CB 0.026 29.772 29.700 0.076 0.000 0.768 347 E HN 0.422 nan 8.360 nan 0.000 0.453 348 R N 0.492 121.084 120.500 0.153 0.000 2.276 348 R HA -0.028 4.312 4.340 0.000 0.000 0.196 348 R C 0.952 177.391 176.300 0.232 0.000 0.961 348 R CA -0.125 56.065 56.100 0.150 0.000 1.024 348 R CB -0.497 29.871 30.300 0.114 0.000 0.940 348 R HN 0.148 nan 8.270 nan 0.000 0.480 349 W N 2.662 124.010 121.300 0.080 0.000 2.413 349 W HA 0.136 4.796 4.660 0.000 0.000 0.485 349 W C -0.740 175.835 176.519 0.094 0.000 0.967 349 W CA 1.224 58.631 57.345 0.103 0.000 1.797 349 W CB -0.384 29.134 29.460 0.097 0.000 1.654 349 W HN 0.482 nan 8.180 nan 0.000 0.351 350 E N 0.000 120.118 120.200 -0.137 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 nan 56.400 nan 0.000 0.976 350 E CB 0.000 nan 29.700 nan 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440