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 1zar_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIAELYGKMG KHSWRIMDAI FKNLWDYEYV PLQLISSHAR IGEEKARNIL DATA SEQUENCE KYLSDLRVVQ NRQKDYEGST FTFIGLSLYS LHRLVRSGKV DAIGKLMGEG DATA SEQUENCE KESAVFNCYS EKFGECVVKF HKVXXXXXXK VKEXXXXXXX HFSVLAIRSA DATA SEQUENCE RNEFRALQKL QGLAVPKVYA WEGNAVLMEL IDAKELYRVR VENPDEVLDM DATA SEQUENCE ILEEVAKFYH RGIVHGDLSQ YNVLVSEEGI WIIDFPQSVE VGEEGWREIL DATA SEQUENCE ERDVRNIITY FSRTYRTEKD INSAIDRILQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.557 175.510 0.078 0.000 1.280 2 N CA 0.000 53.105 53.050 0.092 0.000 0.885 2 N CB 0.000 38.541 38.487 0.090 0.000 1.341 3 I N 2.836 123.456 120.570 0.084 0.000 2.264 3 I HA -0.090 4.081 4.170 0.002 0.000 0.248 3 I C 2.184 178.323 176.117 0.035 0.000 1.111 3 I CA 2.077 63.373 61.300 -0.008 0.000 1.382 3 I CB -0.148 37.723 38.000 -0.215 0.000 1.060 3 I HN 0.309 nan 8.210 nan 0.000 0.418 4 A N -0.171 122.679 122.820 0.050 0.000 1.929 4 A HA -0.169 4.152 4.320 0.002 0.000 0.216 4 A C 2.179 179.837 177.584 0.124 0.000 1.176 4 A CA 1.643 53.720 52.037 0.067 0.000 0.628 4 A CB -0.674 18.351 19.000 0.041 0.000 0.816 4 A HN 0.589 nan 8.150 nan 0.000 0.444 5 E N -0.566 119.691 120.200 0.095 0.000 2.072 5 E HA -0.170 4.181 4.350 0.002 0.000 0.191 5 E C 1.919 178.570 176.600 0.084 0.000 0.985 5 E CA 1.106 57.557 56.400 0.086 0.000 0.801 5 E CB -0.291 29.446 29.700 0.062 0.000 0.750 5 E HN 0.451 nan 8.360 nan 0.000 0.452 6 L N 0.559 121.822 121.223 0.068 0.000 2.012 6 L HA -0.218 4.123 4.340 0.002 0.000 0.210 6 L C 2.245 179.148 176.870 0.054 0.000 1.073 6 L CA 1.741 56.596 54.840 0.026 0.000 0.748 6 L CB -0.726 41.333 42.059 -0.000 0.000 0.891 6 L HN 0.137 nan 8.230 nan 0.000 0.431 7 Y N 0.049 120.364 120.300 0.026 0.000 2.165 7 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 7 Y C 2.231 178.201 175.900 0.117 0.000 1.155 7 Y CA 1.927 60.102 58.100 0.126 0.000 1.164 7 Y CB -0.548 38.006 38.460 0.156 0.000 0.978 7 Y HN 0.257 nan 8.280 nan 0.000 0.513 8 G N -0.469 108.494 108.800 0.273 0.000 2.598 8 G HA2 -0.164 3.797 3.960 0.002 0.000 0.215 8 G HA3 -0.164 3.797 3.960 0.002 0.000 0.215 8 G C 1.492 176.431 174.900 0.066 0.000 1.131 8 G CA 0.343 45.554 45.100 0.185 0.000 0.785 8 G HN 0.330 nan 8.290 nan 0.000 0.539 9 K N -0.294 120.109 120.400 0.005 0.000 2.459 9 K HA 0.178 4.499 4.320 0.002 0.000 0.193 9 K C 0.366 176.906 176.600 -0.099 0.000 1.030 9 K CA 0.140 56.420 56.287 -0.011 0.000 1.026 9 K CB 0.144 32.646 32.500 0.003 0.000 0.809 9 K HN 0.253 nan 8.250 nan 0.000 0.504 10 M N 1.253 120.692 119.600 -0.268 0.000 2.108 10 M HA 0.223 4.704 4.480 0.002 0.000 0.354 10 M C 0.625 176.668 176.300 -0.428 0.000 1.229 10 M CA -0.274 54.673 55.300 -0.588 0.000 1.081 10 M CB 0.930 32.697 32.600 -1.388 0.000 1.606 10 M HN -0.012 nan 8.290 nan 0.000 0.467 11 G N 2.385 110.990 108.800 -0.324 0.000 2.531 11 G HA2 0.420 4.381 3.960 0.002 0.000 0.313 11 G HA3 0.420 4.381 3.960 0.002 0.000 0.313 11 G C 0.612 175.464 174.900 -0.079 0.000 1.238 11 G CA -0.529 44.507 45.100 -0.108 0.000 0.994 11 G HN 0.740 nan 8.290 nan 0.000 0.493 12 K N -1.034 119.418 120.400 0.087 0.000 2.063 12 K HA -0.156 4.165 4.320 0.002 0.000 0.208 12 K C 2.095 178.700 176.600 0.008 0.000 1.048 12 K CA 1.709 58.058 56.287 0.104 0.000 0.928 12 K CB -0.177 32.336 32.500 0.020 0.000 0.713 12 K HN 0.576 nan 8.250 nan 0.000 0.442 13 H N -0.118 118.962 119.070 0.016 0.000 2.389 13 H HA 0.002 4.559 4.556 0.002 0.000 0.299 13 H C 2.290 177.604 175.328 -0.024 0.000 1.081 13 H CA 1.399 57.453 56.048 0.010 0.000 1.345 13 H CB 0.048 29.805 29.762 -0.008 0.000 1.393 13 H HN 0.057 nan 8.280 nan 0.000 0.520 14 S N -0.341 115.346 115.700 -0.021 0.000 2.356 14 S HA -0.196 4.275 4.470 0.002 0.000 0.223 14 S C 1.728 176.240 174.600 -0.147 0.000 1.032 14 S CA 1.297 59.392 58.200 -0.175 0.000 1.005 14 S CB -0.444 62.509 63.200 -0.411 0.000 0.867 14 S HN 0.531 nan 8.310 nan 0.000 0.449 15 W N 1.667 122.925 121.300 -0.070 0.000 2.342 15 W HA -0.068 4.593 4.660 0.002 0.000 0.297 15 W C 2.642 179.194 176.519 0.055 0.000 1.213 15 W CA 0.360 57.657 57.345 -0.079 0.000 1.251 15 W CB -0.202 29.103 29.460 -0.258 0.000 1.136 15 W HN 0.191 nan 8.180 nan 0.000 0.526 16 R N -0.247 120.401 120.500 0.246 0.000 2.096 16 R HA -0.172 4.169 4.340 0.002 0.000 0.235 16 R C 2.013 178.412 176.300 0.166 0.000 1.127 16 R CA 1.282 57.498 56.100 0.194 0.000 0.968 16 R CB -0.598 29.767 30.300 0.108 0.000 0.861 16 R HN 0.165 nan 8.270 nan 0.000 0.440 17 I N 0.739 121.376 120.570 0.113 0.000 2.226 17 I HA -0.258 3.913 4.170 0.002 0.000 0.245 17 I C 2.292 178.418 176.117 0.014 0.000 1.100 17 I CA 1.620 62.951 61.300 0.051 0.000 1.374 17 I CB -0.688 37.322 38.000 0.016 0.000 1.057 17 I HN 0.273 nan 8.210 nan 0.000 0.413 18 M N -0.009 119.637 119.600 0.078 0.000 2.175 18 M HA -0.214 4.267 4.480 0.002 0.000 0.264 18 M C 1.777 178.048 176.300 -0.049 0.000 1.063 18 M CA 1.579 56.926 55.300 0.079 0.000 1.119 18 M CB -0.467 32.341 32.600 0.347 0.000 1.377 18 M HN 0.127 nan 8.290 nan 0.000 0.415 19 D N 0.705 121.173 120.400 0.113 0.000 2.123 19 D HA -0.121 4.520 4.640 0.002 0.000 0.196 19 D C 1.973 178.270 176.300 -0.005 0.000 0.992 19 D CA 1.709 55.801 54.000 0.153 0.000 0.833 19 D CB -0.214 40.770 40.800 0.307 0.000 0.954 19 D HN 0.337 nan 8.370 nan 0.000 0.455 20 A N 0.498 123.266 122.820 -0.087 0.000 1.933 20 A HA -0.143 4.178 4.320 0.002 0.000 0.218 20 A C 2.384 179.810 177.584 -0.263 0.000 1.175 20 A CA 0.944 52.773 52.037 -0.348 0.000 0.628 20 A CB -0.663 18.294 19.000 -0.072 0.000 0.814 20 A HN 0.211 nan 8.150 nan 0.000 0.444 21 I N -2.127 118.321 120.570 -0.202 0.000 2.142 21 I HA -0.220 3.951 4.170 0.002 0.000 0.240 21 I C 2.333 178.391 176.117 -0.098 0.000 1.078 21 I CA 1.618 62.761 61.300 -0.260 0.000 1.343 21 I CB -0.454 37.190 38.000 -0.594 0.000 1.046 21 I HN 0.399 nan 8.210 nan 0.000 0.405 22 F N 2.182 122.057 119.950 -0.125 0.000 2.120 22 F HA -0.263 4.265 4.527 0.002 0.000 0.300 22 F C 2.328 178.177 175.800 0.081 0.000 1.095 22 F CA 1.745 59.784 58.000 0.065 0.000 1.249 22 F CB -0.165 38.764 39.000 -0.118 0.000 0.995 22 F HN -0.117 nan 8.300 nan 0.000 0.480 23 K N 0.004 120.470 120.400 0.110 0.000 2.486 23 K HA 0.011 4.332 4.320 0.002 0.000 0.194 23 K C 0.664 177.391 176.600 0.210 0.000 1.033 23 K CA 0.513 56.872 56.287 0.120 0.000 1.004 23 K CB -0.404 32.150 32.500 0.090 0.000 0.798 23 K HN 0.406 nan 8.250 nan 0.000 0.495 24 N N 0.283 119.033 118.700 0.083 0.000 2.177 24 N HA 0.119 4.860 4.740 0.002 0.000 0.218 24 N C 1.261 176.737 175.510 -0.057 0.000 1.182 24 N CA 0.004 53.088 53.050 0.056 0.000 0.882 24 N CB 0.666 39.162 38.487 0.015 0.000 1.052 24 N HN 0.071 nan 8.380 nan 0.000 0.519 25 L N 0.621 121.834 121.223 -0.017 0.000 2.275 25 L HA -0.049 4.292 4.340 0.002 0.000 0.215 25 L C 2.424 179.281 176.870 -0.021 0.000 1.119 25 L CA 0.802 55.622 54.840 -0.032 0.000 0.790 25 L CB -0.338 41.690 42.059 -0.051 0.000 0.919 25 L HN 0.415 nan 8.230 nan 0.000 0.443 26 W N 1.222 122.490 121.300 -0.054 0.000 2.465 26 W HA -0.132 4.529 4.660 0.001 0.000 0.268 26 W C 0.990 177.476 176.519 -0.055 0.000 1.242 26 W CA 1.198 58.513 57.345 -0.050 0.000 1.248 26 W CB -0.552 28.881 29.460 -0.046 0.000 1.118 26 W HN 0.393 nan 8.180 nan 0.000 0.587 27 D N -1.901 117.973 120.400 -0.877 0.000 2.525 27 D HA 0.072 4.713 4.640 0.002 0.000 0.231 27 D C -0.758 175.032 176.300 -0.851 0.000 1.216 27 D CA -0.120 53.308 54.000 -0.954 0.000 0.813 27 D CB -0.862 38.952 40.800 -1.645 0.000 1.108 27 D HN 0.044 nan 8.370 nan 0.000 0.524 28 Y N 0.732 120.836 120.300 -0.326 0.000 2.477 28 Y HA 0.304 4.855 4.550 0.002 0.000 0.347 28 Y C 1.285 177.137 175.900 -0.081 0.000 0.981 28 Y CA -0.994 57.020 58.100 -0.143 0.000 1.033 28 Y CB 2.526 40.920 38.460 -0.111 0.000 1.245 28 Y HN -0.257 nan 8.280 nan 0.000 0.455 29 E N 1.902 122.199 120.200 0.162 0.000 2.021 29 E HA -0.084 4.267 4.350 0.002 0.000 0.189 29 E C -0.649 175.895 176.600 -0.093 0.000 0.980 29 E CA 0.906 57.340 56.400 0.057 0.000 0.803 29 E CB 0.107 29.889 29.700 0.137 0.000 0.766 29 E HN 0.662 nan 8.360 nan 0.000 0.449 30 Y N 0.941 121.317 120.300 0.126 0.000 2.385 30 Y HA 0.249 4.800 4.550 0.001 0.000 0.341 30 Y C -0.521 175.433 175.900 0.090 0.000 0.965 30 Y CA -0.893 57.236 58.100 0.048 0.000 1.180 30 Y CB 1.580 39.998 38.460 -0.070 0.000 1.139 30 Y HN -0.168 nan 8.280 nan 0.000 0.502 31 V N 6.975 126.900 119.914 0.018 0.000 2.521 31 V HA 0.112 4.233 4.120 0.002 0.000 0.286 31 V C -2.071 173.950 176.094 -0.123 0.000 1.034 31 V CA -1.967 60.228 62.300 -0.175 0.000 1.045 31 V CB 0.515 32.227 31.823 -0.186 0.000 0.974 31 V HN 0.569 nan 8.190 nan 0.000 0.480 32 P HA 0.027 nan 4.420 nan 0.000 0.265 32 P C 0.709 177.958 177.300 -0.084 0.000 1.193 32 P CA -0.232 62.805 63.100 -0.106 0.000 0.765 32 P CB 0.616 32.091 31.700 -0.375 0.000 0.823 33 L N 4.350 125.571 121.223 -0.004 0.000 2.051 33 L HA -0.295 4.045 4.340 0.002 0.000 0.214 33 L C 1.953 178.806 176.870 -0.028 0.000 1.076 33 L CA 2.175 57.004 54.840 -0.018 0.000 0.758 33 L CB -1.155 40.905 42.059 0.002 0.000 0.890 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 Q N -0.829 118.949 119.800 -0.036 0.000 2.124 34 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 34 Q C 2.288 178.273 176.000 -0.025 0.000 0.977 34 Q CA 1.839 57.624 55.803 -0.029 0.000 0.850 34 Q CB -0.322 28.395 28.738 -0.035 0.000 0.901 34 Q HN 0.542 nan 8.270 nan 0.000 0.429 35 L N -0.361 120.826 121.223 -0.061 0.000 2.109 35 L HA -0.094 4.247 4.340 0.002 0.000 0.207 35 L C 2.064 178.942 176.870 0.013 0.000 1.086 35 L CA 0.788 55.609 54.840 -0.032 0.000 0.760 35 L CB -0.217 41.774 42.059 -0.114 0.000 0.910 35 L HN 0.303 nan 8.230 nan 0.000 0.437 36 I N -0.985 119.568 120.570 -0.029 0.000 2.163 36 I HA -0.346 3.825 4.170 0.002 0.000 0.243 36 I C 2.828 178.973 176.117 0.048 0.000 1.085 36 I CA 1.506 62.801 61.300 -0.009 0.000 1.347 36 I CB -0.316 37.655 38.000 -0.048 0.000 1.044 36 I HN 0.231 nan 8.210 nan 0.000 0.408 37 S N 0.619 116.338 115.700 0.032 0.000 2.348 37 S HA -0.220 4.251 4.470 0.002 0.000 0.221 37 S C 2.316 176.954 174.600 0.064 0.000 1.033 37 S CA 2.173 60.400 58.200 0.044 0.000 1.010 37 S CB -0.425 62.789 63.200 0.023 0.000 0.891 37 S HN 0.607 nan 8.310 nan 0.000 0.442 38 S N 0.567 116.303 115.700 0.061 0.000 2.368 38 S HA -0.194 4.277 4.470 0.002 0.000 0.225 38 S C 2.057 176.711 174.600 0.090 0.000 1.030 38 S CA 1.369 59.607 58.200 0.063 0.000 0.999 38 S CB -1.151 62.079 63.200 0.051 0.000 0.844 38 S HN 0.773 nan 8.310 nan 0.000 0.459 39 H N 2.018 121.111 119.070 0.038 0.000 2.357 39 H HA 0.165 4.721 4.556 0.002 0.000 0.301 39 H C 2.129 177.492 175.328 0.058 0.000 1.082 39 H CA 1.687 57.768 56.048 0.056 0.000 1.342 39 H CB -0.575 29.228 29.762 0.069 0.000 1.389 39 H HN 0.548 nan 8.280 nan 0.000 0.511 40 A N 0.619 123.585 122.820 0.242 0.000 2.169 40 A HA 0.068 4.389 4.320 0.002 0.000 0.212 40 A C 1.113 178.758 177.584 0.101 0.000 1.153 40 A CA 0.364 52.515 52.037 0.190 0.000 0.756 40 A CB -0.194 18.901 19.000 0.157 0.000 0.813 40 A HN 0.529 nan 8.150 nan 0.000 0.471 41 R N -1.513 119.030 120.500 0.072 0.000 3.333 41 R HA -0.161 4.180 4.340 0.002 0.000 0.256 41 R C -1.122 175.221 176.300 0.071 0.000 1.010 41 R CA 0.928 57.059 56.100 0.051 0.000 0.680 41 R CB -2.142 28.176 30.300 0.029 0.000 1.102 41 R HN 0.559 nan 8.270 nan 0.000 0.440 42 I N -0.431 120.187 120.570 0.080 0.000 2.498 42 I HA 0.328 4.498 4.170 0.002 0.000 0.290 42 I C 1.242 177.390 176.117 0.052 0.000 1.032 42 I CA -0.746 60.607 61.300 0.087 0.000 1.073 42 I CB 1.997 40.069 38.000 0.120 0.000 1.251 42 I HN 0.176 nan 8.210 nan 0.000 0.426 43 G N 3.343 112.164 108.800 0.036 0.000 2.559 43 G HA2 0.047 4.008 3.960 0.002 0.000 0.235 43 G HA3 0.047 4.008 3.960 0.002 0.000 0.235 43 G C 0.521 175.429 174.900 0.012 0.000 1.266 43 G CA -0.143 44.969 45.100 0.019 0.000 0.847 43 G HN 0.833 nan 8.290 nan 0.000 0.583 44 E N 0.028 120.233 120.200 0.008 0.000 2.118 44 E HA -0.172 4.179 4.350 0.002 0.000 0.195 44 E C 2.108 178.706 176.600 -0.003 0.000 0.992 44 E CA 1.361 57.764 56.400 0.004 0.000 0.804 44 E CB 0.109 29.810 29.700 0.001 0.000 0.741 44 E HN 0.805 nan 8.360 nan 0.000 0.458 45 E N 1.032 121.228 120.200 -0.007 0.000 2.072 45 E HA -0.223 4.128 4.350 0.002 0.000 0.191 45 E C 2.057 178.646 176.600 -0.018 0.000 0.985 45 E CA 0.993 57.386 56.400 -0.013 0.000 0.801 45 E CB 0.101 29.791 29.700 -0.015 0.000 0.750 45 E HN 0.013 nan 8.360 nan 0.000 0.452 46 K N 0.123 120.511 120.400 -0.020 0.000 2.057 46 K HA -0.115 4.206 4.320 0.002 0.000 0.206 46 K C 2.057 178.647 176.600 -0.018 0.000 1.050 46 K CA 1.114 57.382 56.287 -0.032 0.000 0.935 46 K CB -0.175 32.300 32.500 -0.042 0.000 0.715 46 K HN 0.139 nan 8.250 nan 0.000 0.439 47 A N 1.617 124.437 122.820 -0.000 0.000 1.908 47 A HA -0.221 4.100 4.320 0.002 0.000 0.218 47 A C 2.164 179.746 177.584 -0.004 0.000 1.181 47 A CA 1.754 53.796 52.037 0.007 0.000 0.627 47 A CB -0.650 18.358 19.000 0.014 0.000 0.818 47 A HN 0.405 nan 8.150 nan 0.000 0.445 48 R N -0.384 120.111 120.500 -0.008 0.000 2.091 48 R HA -0.174 4.166 4.340 0.002 0.000 0.238 48 R C 1.818 178.113 176.300 -0.007 0.000 1.136 48 R CA 1.778 57.872 56.100 -0.010 0.000 0.959 48 R CB -0.324 29.969 30.300 -0.011 0.000 0.856 48 R HN 0.548 nan 8.270 nan 0.000 0.437 49 N N 0.717 119.410 118.700 -0.012 0.000 2.120 49 N HA -0.158 4.583 4.740 0.002 0.000 0.188 49 N C 1.867 177.384 175.510 0.011 0.000 1.024 49 N CA 1.460 54.504 53.050 -0.011 0.000 0.852 49 N CB -0.254 38.212 38.487 -0.035 0.000 1.003 49 N HN 0.290 nan 8.380 nan 0.000 0.424 50 I N 0.897 121.471 120.570 0.006 0.000 2.163 50 I HA -0.246 3.924 4.170 0.002 0.000 0.243 50 I C 2.037 178.179 176.117 0.041 0.000 1.085 50 I CA 0.918 62.238 61.300 0.034 0.000 1.347 50 I CB -0.262 37.748 38.000 0.018 0.000 1.044 50 I HN 0.046 nan 8.210 nan 0.000 0.408 51 L N 0.321 121.547 121.223 0.005 0.000 2.083 51 L HA -0.208 4.133 4.340 0.002 0.000 0.209 51 L C 2.542 179.407 176.870 -0.008 0.000 1.083 51 L CA 1.423 56.252 54.840 -0.018 0.000 0.752 51 L CB -0.552 41.487 42.059 -0.033 0.000 0.899 51 L HN 0.163 nan 8.230 nan 0.000 0.433 52 K N -0.886 119.523 120.400 0.014 0.000 2.032 52 K HA -0.245 4.076 4.320 0.002 0.000 0.209 52 K C 2.174 178.810 176.600 0.060 0.000 1.048 52 K CA 1.739 58.041 56.287 0.025 0.000 0.927 52 K CB -0.377 32.139 32.500 0.026 0.000 0.712 52 K HN 0.159 nan 8.250 nan 0.000 0.441 53 Y N 1.772 122.039 120.300 -0.055 0.000 2.200 53 Y HA -0.120 4.431 4.550 0.002 0.000 0.290 53 Y C 1.750 177.610 175.900 -0.066 0.000 1.137 53 Y CA 1.132 59.197 58.100 -0.060 0.000 1.163 53 Y CB -0.258 38.160 38.460 -0.070 0.000 0.988 53 Y HN -0.065 nan 8.280 nan 0.000 0.518 54 L N -0.937 120.199 121.223 -0.145 0.000 2.083 54 L HA -0.219 4.122 4.340 0.002 0.000 0.209 54 L C 2.772 179.532 176.870 -0.183 0.000 1.083 54 L CA 1.636 56.338 54.840 -0.230 0.000 0.752 54 L CB -0.816 41.165 42.059 -0.131 0.000 0.899 54 L HN 0.234 nan 8.230 nan 0.000 0.433 55 S N -0.269 115.364 115.700 -0.112 0.000 2.383 55 S HA -0.191 4.280 4.470 0.002 0.000 0.227 55 S C 1.600 176.142 174.600 -0.098 0.000 1.026 55 S CA 1.439 59.590 58.200 -0.081 0.000 0.981 55 S CB -0.193 62.980 63.200 -0.045 0.000 0.818 55 S HN 0.398 nan 8.310 nan 0.000 0.472 56 D N 1.342 121.669 120.400 -0.122 0.000 2.144 56 D HA -0.035 4.606 4.640 0.002 0.000 0.199 56 D C 1.602 177.798 176.300 -0.173 0.000 0.984 56 D CA 0.918 54.847 54.000 -0.118 0.000 0.834 56 D CB -0.288 40.467 40.800 -0.074 0.000 0.955 56 D HN 0.427 nan 8.370 nan 0.000 0.465 57 L N -0.238 120.811 121.223 -0.290 0.000 2.591 57 L HA 0.176 4.517 4.340 0.002 0.000 0.228 57 L C 0.285 177.061 176.870 -0.157 0.000 1.133 57 L CA 0.077 54.756 54.840 -0.268 0.000 0.880 57 L CB -0.061 41.744 42.059 -0.423 0.000 1.033 57 L HN -0.040 nan 8.230 nan 0.000 0.450 58 R N -2.211 118.218 120.500 -0.118 0.000 3.776 58 R HA -0.149 4.192 4.340 0.002 0.000 0.312 58 R C 0.811 177.082 176.300 -0.049 0.000 1.181 58 R CA 0.312 56.373 56.100 -0.065 0.000 0.836 58 R CB -2.470 27.805 30.300 -0.042 0.000 1.324 58 R HN 0.158 nan 8.270 nan 0.000 0.501 59 V N -0.164 119.711 119.914 -0.064 0.000 2.949 59 V HA 0.041 4.162 4.120 0.002 0.000 0.245 59 V C 1.073 177.202 176.094 0.058 0.000 1.086 59 V CA 1.391 63.683 62.300 -0.013 0.000 1.097 59 V CB 0.996 32.781 31.823 -0.064 0.000 0.762 59 V HN 0.308 nan 8.190 nan 0.000 0.470 60 V N -1.632 118.275 119.914 -0.011 0.000 3.001 60 V HA 0.640 4.761 4.120 0.002 0.000 0.314 60 V C -0.858 175.223 176.094 -0.022 0.000 1.099 60 V CA -0.779 61.502 62.300 -0.032 0.000 0.989 60 V CB 1.986 33.746 31.823 -0.105 0.000 1.040 60 V HN 0.278 nan 8.190 nan 0.000 0.434 61 Q N 2.276 122.072 119.800 -0.006 0.000 2.331 61 Q HA 0.489 4.830 4.340 0.002 0.000 0.267 61 Q C -1.343 174.726 176.000 0.116 0.000 1.006 61 Q CA -0.627 55.209 55.803 0.054 0.000 0.818 61 Q CB 1.587 30.388 28.738 0.104 0.000 1.276 61 Q HN 0.907 nan 8.270 nan 0.000 0.450 62 N N 3.417 122.154 118.700 0.061 0.000 2.399 62 N HA 0.492 5.233 4.740 0.002 0.000 0.295 62 N C -0.946 174.540 175.510 -0.041 0.000 1.048 62 N CA -0.360 52.709 53.050 0.033 0.000 0.886 62 N CB 1.597 40.074 38.487 -0.017 0.000 1.185 62 N HN 0.507 nan 8.380 nan 0.000 0.487 63 R N 0.768 121.177 120.500 -0.152 0.000 2.854 63 R HA 0.384 4.725 4.340 0.002 0.000 0.271 63 R C 0.037 176.156 176.300 -0.303 0.000 0.994 63 R CA -0.468 55.439 56.100 -0.323 0.000 0.945 63 R CB 1.868 31.749 30.300 -0.699 0.000 1.194 63 R HN 0.555 nan 8.270 nan 0.000 0.476 64 Q N 0.184 119.826 119.800 -0.264 0.000 2.081 64 Q HA 0.072 4.413 4.340 0.002 0.000 0.220 64 Q C 1.078 176.970 176.000 -0.181 0.000 0.775 64 Q CA -0.119 55.563 55.803 -0.201 0.000 0.983 64 Q CB 1.184 29.852 28.738 -0.117 0.000 1.188 64 Q HN 0.466 nan 8.270 nan 0.000 0.458 65 K N 1.310 121.580 120.400 -0.217 0.000 2.020 65 K HA -0.206 4.114 4.320 0.002 0.000 0.212 65 K C 0.755 177.294 176.600 -0.102 0.000 1.050 65 K CA 2.050 58.248 56.287 -0.149 0.000 0.929 65 K CB 0.281 32.687 32.500 -0.157 0.000 0.714 65 K HN 0.087 nan 8.250 nan 0.000 0.443 66 D N -1.692 118.633 120.400 -0.125 0.000 2.379 66 D HA 0.068 4.709 4.640 0.002 0.000 0.218 66 D C -0.078 176.304 176.300 0.136 0.000 1.006 66 D CA 0.548 54.561 54.000 0.022 0.000 0.893 66 D CB 0.569 41.434 40.800 0.109 0.000 1.019 66 D HN 0.292 nan 8.370 nan 0.000 0.503 67 Y N -1.430 118.834 120.300 -0.059 0.000 2.713 67 Y HA 0.409 4.960 4.550 0.002 0.000 0.335 67 Y C -1.193 174.668 175.900 -0.066 0.000 1.222 67 Y CA -1.292 56.776 58.100 -0.053 0.000 1.061 67 Y CB 0.553 38.987 38.460 -0.043 0.000 1.314 67 Y HN -0.397 nan 8.280 nan 0.000 0.453 68 E N 1.227 121.475 120.200 0.080 0.000 2.070 68 E HA 0.493 4.844 4.350 0.002 0.000 0.282 68 E C -0.379 176.242 176.600 0.034 0.000 1.104 68 E CA -0.063 56.327 56.400 -0.017 0.000 0.876 68 E CB 0.835 30.543 29.700 0.015 0.000 1.055 68 E HN 0.857 nan 8.360 nan 0.000 0.401 69 G N 1.437 110.159 108.800 -0.130 0.000 2.619 69 G HA2 0.531 4.492 3.960 0.002 0.000 0.296 69 G HA3 0.531 4.492 3.960 0.002 0.000 0.296 69 G C -0.926 174.033 174.900 0.099 0.000 1.334 69 G CA -0.412 44.690 45.100 0.002 0.000 0.934 69 G HN 0.334 nan 8.290 nan 0.000 0.476 70 S N -0.892 114.872 115.700 0.106 0.000 2.549 70 S HA 0.867 5.338 4.470 0.002 0.000 0.280 70 S C -0.565 173.930 174.600 -0.175 0.000 1.109 70 S CA -0.628 57.589 58.200 0.028 0.000 0.905 70 S CB 2.242 65.392 63.200 -0.083 0.000 1.081 70 S HN 0.827 nan 8.310 nan 0.000 0.477 71 T N 0.760 115.130 114.554 -0.306 0.000 2.841 71 T HA 0.687 5.038 4.350 0.002 0.000 0.296 71 T C -1.477 173.032 174.700 -0.318 0.000 1.166 71 T CA -0.567 61.262 62.100 -0.452 0.000 1.007 71 T CB 0.298 68.742 68.868 -0.707 0.000 1.253 71 T HN 0.281 nan 8.240 nan 0.000 0.511 72 F N 2.474 122.396 119.950 -0.046 0.000 2.459 72 F HA 0.376 4.904 4.527 0.001 0.000 0.346 72 F C 1.735 177.540 175.800 0.009 0.000 1.128 72 F CA -0.286 57.728 58.000 0.024 0.000 1.268 72 F CB 0.714 39.793 39.000 0.132 0.000 1.161 72 F HN 0.581 nan 8.300 nan 0.000 0.583 73 T N -0.326 114.347 114.554 0.199 0.000 2.788 73 T HA 0.136 4.487 4.350 0.002 0.000 0.280 73 T C 0.941 175.712 174.700 0.119 0.000 0.984 73 T CA -0.449 61.677 62.100 0.043 0.000 0.972 73 T CB 0.430 69.311 68.868 0.021 0.000 1.039 73 T HN 0.497 nan 8.240 nan 0.000 0.530 74 F N 0.606 120.444 119.950 -0.186 0.000 2.095 74 F HA -0.023 4.505 4.527 0.002 0.000 0.298 74 F C 2.002 177.855 175.800 0.088 0.000 1.104 74 F CA 1.119 59.175 58.000 0.093 0.000 1.232 74 F CB -0.674 38.360 39.000 0.056 0.000 0.987 74 F HN 0.564 nan 8.300 nan 0.000 0.475 75 I N 0.272 120.747 120.570 -0.158 0.000 2.163 75 I HA -0.285 3.886 4.170 0.002 0.000 0.243 75 I C 2.743 178.715 176.117 -0.242 0.000 1.085 75 I CA 1.614 62.747 61.300 -0.279 0.000 1.347 75 I CB -1.316 36.638 38.000 -0.077 0.000 1.044 75 I HN 0.342 nan 8.210 nan 0.000 0.408 76 G N 0.671 109.437 108.800 -0.057 0.000 2.402 76 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 76 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 76 G C 1.615 176.448 174.900 -0.111 0.000 1.162 76 G CA 0.422 45.557 45.100 0.059 0.000 0.777 76 G HN 0.242 nan 8.290 nan 0.000 0.539 77 L N 1.352 122.449 121.223 -0.209 0.000 2.046 77 L HA -0.003 4.338 4.340 0.002 0.000 0.208 77 L C 2.878 179.574 176.870 -0.290 0.000 1.077 77 L CA 2.295 56.853 54.840 -0.471 0.000 0.747 77 L CB -0.726 41.316 42.059 -0.029 0.000 0.896 77 L HN 0.175 nan 8.230 nan 0.000 0.432 78 S N -0.429 115.022 115.700 -0.416 0.000 2.356 78 S HA -0.187 4.284 4.470 0.002 0.000 0.223 78 S C 1.840 176.105 174.600 -0.559 0.000 1.032 78 S CA 1.570 59.331 58.200 -0.730 0.000 1.005 78 S CB -0.638 61.688 63.200 -1.457 0.000 0.867 78 S HN 0.465 nan 8.310 nan 0.000 0.449 79 L N 0.648 121.654 121.223 -0.362 0.000 2.012 79 L HA -0.109 4.232 4.340 0.002 0.000 0.210 79 L C 2.102 179.053 176.870 0.135 0.000 1.073 79 L CA 1.777 56.581 54.840 -0.059 0.000 0.748 79 L CB -0.783 41.293 42.059 0.028 0.000 0.891 79 L HN 0.373 nan 8.230 nan 0.000 0.431 80 Y N -0.499 119.778 120.300 -0.038 0.000 2.181 80 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 80 Y C 2.576 178.377 175.900 -0.165 0.000 1.146 80 Y CA 1.845 59.922 58.100 -0.038 0.000 1.164 80 Y CB -0.423 37.891 38.460 -0.244 0.000 0.982 80 Y HN 0.243 nan 8.280 nan 0.000 0.515 81 S N 0.377 115.948 115.700 -0.214 0.000 2.368 81 S HA -0.171 4.300 4.470 0.002 0.000 0.225 81 S C 1.889 176.396 174.600 -0.153 0.000 1.030 81 S CA 1.272 59.333 58.200 -0.232 0.000 0.999 81 S CB -0.744 62.475 63.200 0.032 0.000 0.844 81 S HN 0.470 nan 8.310 nan 0.000 0.459 82 L N 1.730 122.970 121.223 0.028 0.000 2.012 82 L HA -0.156 4.185 4.340 0.002 0.000 0.210 82 L C 2.115 178.951 176.870 -0.057 0.000 1.073 82 L CA 2.130 57.007 54.840 0.061 0.000 0.748 82 L CB -0.967 41.171 42.059 0.131 0.000 0.891 82 L HN 0.348 nan 8.230 nan 0.000 0.431 83 H N -0.230 118.704 119.070 -0.226 0.000 2.352 83 H HA -0.140 4.417 4.556 0.002 0.000 0.299 83 H C 2.355 177.363 175.328 -0.532 0.000 1.097 83 H CA 2.188 57.941 56.048 -0.491 0.000 1.311 83 H CB 0.016 29.005 29.762 -1.288 0.000 1.377 83 H HN 0.303 nan 8.280 nan 0.000 0.504 84 R N -0.301 119.801 120.500 -0.663 0.000 2.081 84 R HA -0.102 4.239 4.340 0.002 0.000 0.235 84 R C 2.557 178.591 176.300 -0.444 0.000 1.131 84 R CA 1.483 57.202 56.100 -0.635 0.000 0.960 84 R CB -0.346 29.546 30.300 -0.679 0.000 0.856 84 R HN 0.356 nan 8.270 nan 0.000 0.436 85 L N 0.218 121.239 121.223 -0.338 0.000 2.056 85 L HA -0.156 4.185 4.340 0.002 0.000 0.207 85 L C 2.406 179.148 176.870 -0.214 0.000 1.078 85 L CA 0.929 55.631 54.840 -0.229 0.000 0.749 85 L CB -0.360 41.606 42.059 -0.155 0.000 0.901 85 L HN 0.021 nan 8.230 nan 0.000 0.433 86 V N -0.459 119.305 119.914 -0.249 0.000 2.307 86 V HA -0.208 3.913 4.120 0.002 0.000 0.245 86 V C 2.587 178.525 176.094 -0.261 0.000 1.045 86 V CA 1.479 63.644 62.300 -0.225 0.000 1.024 86 V CB -0.604 31.099 31.823 -0.200 0.000 0.651 86 V HN 0.407 nan 8.190 nan 0.000 0.449 87 R N 0.872 121.127 120.500 -0.408 0.000 2.189 87 R HA -0.055 4.286 4.340 0.002 0.000 0.223 87 R C 2.300 178.445 176.300 -0.259 0.000 1.092 87 R CA 1.468 57.335 56.100 -0.389 0.000 0.989 87 R CB -0.623 29.328 30.300 -0.581 0.000 0.876 87 R HN 0.704 nan 8.270 nan 0.000 0.457 88 S N -1.122 114.435 115.700 -0.237 0.000 2.575 88 S HA 0.134 4.605 4.470 0.002 0.000 0.215 88 S C 1.279 175.808 174.600 -0.118 0.000 0.966 88 S CA 0.411 58.512 58.200 -0.165 0.000 0.911 88 S CB 0.523 63.626 63.200 -0.163 0.000 0.780 88 S HN 0.429 nan 8.310 nan 0.000 0.514 89 G N 1.720 110.443 108.800 -0.127 0.000 2.143 89 G HA2 -0.248 3.713 3.960 0.002 0.000 0.248 89 G HA3 -0.248 3.713 3.960 0.002 0.000 0.248 89 G C 0.855 175.702 174.900 -0.088 0.000 0.991 89 G CA 0.452 45.487 45.100 -0.108 0.000 0.689 89 G HN 0.452 nan 8.290 nan 0.000 0.522 90 K N -0.811 119.562 120.400 -0.045 0.000 2.262 90 K HA 0.333 4.654 4.320 0.002 0.000 0.200 90 K C 0.906 177.536 176.600 0.049 0.000 1.049 90 K CA 0.705 57.039 56.287 0.079 0.000 0.979 90 K CB 0.699 33.272 32.500 0.123 0.000 0.773 90 K HN 0.419 nan 8.250 nan 0.000 0.474 91 V N 1.906 121.797 119.914 -0.037 0.000 2.709 91 V HA 0.150 4.271 4.120 0.002 0.000 0.308 91 V C 0.069 176.116 176.094 -0.077 0.000 1.062 91 V CA -0.597 61.672 62.300 -0.051 0.000 0.901 91 V CB 2.370 34.155 31.823 -0.063 0.000 1.003 91 V HN 0.016 nan 8.190 nan 0.000 0.425 92 D N 2.248 122.618 120.400 -0.050 0.000 2.490 92 D HA 0.339 4.980 4.640 0.002 0.000 0.244 92 D C 0.527 176.800 176.300 -0.046 0.000 0.979 92 D CA 0.936 54.915 54.000 -0.035 0.000 0.924 92 D CB 1.021 41.836 40.800 0.024 0.000 1.075 92 D HN 0.632 nan 8.370 nan 0.000 0.488 93 A N 0.617 123.432 122.820 -0.009 0.000 2.398 93 A HA 0.553 4.874 4.320 0.002 0.000 0.301 93 A C -0.870 176.706 177.584 -0.013 0.000 1.041 93 A CA -0.578 51.443 52.037 -0.027 0.000 0.711 93 A CB 1.509 20.523 19.000 0.024 0.000 1.240 93 A HN 0.106 nan 8.150 nan 0.000 0.420 94 I N 2.154 122.686 120.570 -0.062 0.000 2.638 94 I HA 0.563 4.734 4.170 0.002 0.000 0.286 94 I C 0.906 177.063 176.117 0.068 0.000 1.088 94 I CA 0.725 62.021 61.300 -0.007 0.000 1.397 94 I CB 1.277 39.226 38.000 -0.084 0.000 1.414 94 I HN 0.736 nan 8.210 nan 0.000 0.566 95 G N 5.453 114.345 108.800 0.153 0.000 3.122 95 G HA2 0.403 4.364 3.960 0.002 0.000 0.180 95 G HA3 0.403 4.364 3.960 0.002 0.000 0.180 95 G C -0.979 174.088 174.900 0.278 0.000 1.279 95 G CA -0.761 44.443 45.100 0.173 0.000 0.987 95 G HN 0.530 nan 8.290 nan 0.000 0.589 96 K N -0.126 120.397 120.400 0.205 0.000 2.237 96 K HA 0.287 4.608 4.320 0.002 0.000 0.270 96 K C -0.357 176.316 176.600 0.122 0.000 1.015 96 K CA -0.461 55.928 56.287 0.170 0.000 0.949 96 K CB 1.545 34.095 32.500 0.083 0.000 0.976 96 K HN 0.249 nan 8.250 nan 0.000 0.472 97 L N 3.522 124.706 121.223 -0.066 0.000 2.499 97 L HA -0.040 4.301 4.340 0.002 0.000 0.273 97 L C 1.026 177.739 176.870 -0.261 0.000 1.195 97 L CA 0.811 55.318 54.840 -0.554 0.000 0.882 97 L CB 0.473 42.193 42.059 -0.565 0.000 1.133 97 L HN 0.801 nan 8.230 nan 0.000 0.483 98 M N 3.472 122.922 119.600 -0.250 0.000 2.325 98 M HA 0.314 4.795 4.480 0.002 0.000 0.265 98 M C 0.608 176.843 176.300 -0.109 0.000 1.094 98 M CA 1.056 56.288 55.300 -0.113 0.000 1.161 98 M CB 0.238 32.805 32.600 -0.056 0.000 1.358 98 M HN 0.760 nan 8.290 nan 0.000 0.446 99 G N 0.366 109.078 108.800 -0.147 0.000 2.519 99 G HA2 0.364 4.325 3.960 0.002 0.000 0.292 99 G HA3 0.364 4.325 3.960 0.002 0.000 0.292 99 G C -2.154 172.696 174.900 -0.084 0.000 1.507 99 G CA -0.663 44.380 45.100 -0.095 0.000 0.806 99 G HN 0.283 nan 8.290 nan 0.000 0.523 100 E N -0.479 119.691 120.200 -0.050 0.000 2.356 100 E HA 0.746 5.097 4.350 0.002 0.000 0.275 100 E C 0.112 176.696 176.600 -0.027 0.000 0.904 100 E CA -0.356 56.037 56.400 -0.012 0.000 0.757 100 E CB 2.164 31.877 29.700 0.022 0.000 1.232 100 E HN 1.040 nan 8.360 nan 0.000 0.442 101 G N 1.895 110.672 108.800 -0.038 0.000 2.976 101 G HA2 0.153 4.114 3.960 0.002 0.000 0.276 101 G HA3 0.153 4.114 3.960 0.002 0.000 0.276 101 G C -0.295 174.559 174.900 -0.078 0.000 1.207 101 G CA -0.472 44.592 45.100 -0.059 0.000 0.803 101 G HN 0.470 nan 8.290 nan 0.000 0.572 102 K N -0.164 120.190 120.400 -0.078 0.000 2.288 102 K HA 0.072 4.393 4.320 0.002 0.000 0.201 102 K C 1.709 178.263 176.600 -0.076 0.000 1.048 102 K CA 1.352 57.593 56.287 -0.076 0.000 0.956 102 K CB 0.184 32.648 32.500 -0.060 0.000 0.746 102 K HN 0.478 nan 8.250 nan 0.000 0.461 103 E N -0.445 119.715 120.200 -0.067 0.000 2.465 103 E HA 0.043 4.394 4.350 0.002 0.000 0.209 103 E C -0.237 176.337 176.600 -0.043 0.000 0.951 103 E CA -0.098 56.279 56.400 -0.038 0.000 0.997 103 E CB 1.068 30.759 29.700 -0.015 0.000 1.025 103 E HN 0.146 nan 8.360 nan 0.000 0.500 104 S N -0.394 115.271 115.700 -0.058 0.000 2.595 104 S HA 0.728 5.199 4.470 0.002 0.000 0.270 104 S C -1.471 173.192 174.600 0.105 0.000 1.145 104 S CA -0.871 57.336 58.200 0.013 0.000 0.825 104 S CB 1.622 64.775 63.200 -0.080 0.000 1.107 104 S HN 0.054 nan 8.310 nan 0.000 0.461 105 A N 1.075 124.108 122.820 0.355 0.000 2.343 105 A HA 0.796 5.117 4.320 0.002 0.000 0.316 105 A C -0.967 176.838 177.584 0.368 0.000 1.104 105 A CA -0.776 51.491 52.037 0.384 0.000 0.768 105 A CB 1.429 20.854 19.000 0.709 0.000 1.213 105 A HN 1.218 nan 8.150 nan 0.000 0.456 106 V N 2.868 122.852 119.914 0.116 0.000 2.409 106 V HA 0.526 4.647 4.120 0.002 0.000 0.291 106 V C -0.907 175.184 176.094 -0.005 0.000 1.020 106 V CA -0.174 62.179 62.300 0.088 0.000 0.848 106 V CB 0.802 32.632 31.823 0.013 0.000 0.990 106 V HN 0.758 nan 8.190 nan 0.000 0.430 107 F N 2.521 122.511 119.950 0.067 0.000 2.522 107 F HA 0.496 5.024 4.527 0.002 0.000 0.324 107 F C 0.812 176.639 175.800 0.045 0.000 1.077 107 F CA -0.770 57.285 58.000 0.092 0.000 0.944 107 F CB 1.651 40.754 39.000 0.172 0.000 1.175 107 F HN 0.401 nan 8.300 nan 0.000 0.468 108 N N 1.523 120.360 118.700 0.227 0.000 2.482 108 N HA 0.420 5.161 4.740 0.002 0.000 0.260 108 N C -0.829 174.794 175.510 0.188 0.000 1.236 108 N CA 0.131 53.279 53.050 0.164 0.000 0.938 108 N CB 1.366 39.927 38.487 0.124 0.000 1.128 108 N HN 0.742 nan 8.380 nan 0.000 0.448 109 C N -0.108 119.280 119.300 0.147 0.000 3.321 109 C HA 0.579 5.040 4.460 0.002 0.000 0.329 109 C C -1.230 173.864 174.990 0.173 0.000 1.394 109 C CA -1.194 57.908 59.018 0.140 0.000 1.291 109 C CB 0.486 28.279 27.740 0.089 0.000 1.606 109 C HN 0.723 nan 8.230 nan 0.000 0.463 110 Y N 1.078 121.397 120.300 0.033 0.000 2.409 110 Y HA 0.692 5.243 4.550 0.002 0.000 0.343 110 Y C -0.019 175.889 175.900 0.012 0.000 0.973 110 Y CA 0.033 58.148 58.100 0.025 0.000 1.064 110 Y CB 1.899 40.365 38.460 0.011 0.000 1.207 110 Y HN 1.079 nan 8.280 nan 0.000 0.452 111 S N 4.098 119.372 115.700 -0.711 0.000 2.519 111 S HA 0.303 4.774 4.470 0.002 0.000 0.309 111 S C 0.290 174.415 174.600 -0.792 0.000 1.100 111 S CA -0.576 57.331 58.200 -0.490 0.000 1.059 111 S CB 1.041 64.122 63.200 -0.200 0.000 1.008 111 S HN 0.915 nan 8.310 nan 0.000 0.478 112 E N 3.185 123.148 120.200 -0.394 0.000 2.118 112 E HA -0.184 4.167 4.350 0.002 0.000 0.195 112 E C 1.632 178.027 176.600 -0.343 0.000 0.992 112 E CA 1.078 57.337 56.400 -0.236 0.000 0.804 112 E CB 0.030 29.678 29.700 -0.087 0.000 0.741 112 E HN 0.661 nan 8.360 nan 0.000 0.458 113 K N -0.048 120.054 120.400 -0.497 0.000 2.062 113 K HA -0.078 4.243 4.320 0.002 0.000 0.205 113 K C 1.160 177.280 176.600 -0.799 0.000 1.051 113 K CA 1.072 56.919 56.287 -0.734 0.000 0.941 113 K CB 0.133 31.951 32.500 -1.136 0.000 0.719 113 K HN 0.044 nan 8.250 nan 0.000 0.440 114 F N -0.269 119.409 119.950 -0.453 0.000 2.720 114 F HA 0.316 4.844 4.527 0.002 0.000 0.301 114 F C 1.184 176.720 175.800 -0.441 0.000 1.103 114 F CA 0.334 57.966 58.000 -0.613 0.000 1.291 114 F CB 0.751 39.110 39.000 -1.069 0.000 1.086 114 F HN 0.286 nan 8.300 nan 0.000 0.592 115 G N 0.606 109.190 108.800 -0.360 0.000 2.499 115 G HA2 -0.272 3.689 3.960 0.002 0.000 0.232 115 G HA3 -0.272 3.689 3.960 0.002 0.000 0.232 115 G C -0.576 174.164 174.900 -0.266 0.000 1.251 115 G CA -0.577 44.339 45.100 -0.307 0.000 0.917 115 G HN 0.176 nan 8.290 nan 0.000 0.580 116 E N 0.041 120.289 120.200 0.081 0.000 2.217 116 E HA 0.545 4.896 4.350 0.002 0.000 0.279 116 E C 0.216 176.889 176.600 0.121 0.000 1.068 116 E CA -0.013 56.490 56.400 0.171 0.000 0.882 116 E CB 0.061 29.884 29.700 0.205 0.000 1.039 116 E HN 0.755 nan 8.360 nan 0.000 0.418 117 C N 3.159 122.528 119.300 0.116 0.000 2.973 117 C HA 0.756 5.217 4.460 0.002 0.000 0.329 117 C C -0.485 174.559 174.990 0.090 0.000 1.327 117 C CA -0.908 58.187 59.018 0.128 0.000 1.632 117 C CB 1.218 29.044 27.740 0.143 0.000 2.098 117 C HN 0.656 nan 8.230 nan 0.000 0.469 118 V N -0.148 119.803 119.914 0.062 0.000 2.715 118 V HA 0.861 4.982 4.120 0.002 0.000 0.310 118 V C -0.661 175.433 176.094 0.000 0.000 1.054 118 V CA -0.497 61.828 62.300 0.042 0.000 0.928 118 V CB 1.386 33.223 31.823 0.023 0.000 1.007 118 V HN 0.738 nan 8.190 nan 0.000 0.437 119 V N 3.764 123.656 119.914 -0.036 0.000 2.417 119 V HA 0.613 4.734 4.120 0.002 0.000 0.291 119 V C -0.196 175.722 176.094 -0.294 0.000 1.024 119 V CA -0.574 61.599 62.300 -0.212 0.000 0.861 119 V CB 1.482 33.093 31.823 -0.353 0.000 0.985 119 V HN 1.145 nan 8.190 nan 0.000 0.436 120 K N 6.231 126.466 120.400 -0.274 0.000 2.339 120 K HA 0.494 4.815 4.320 0.002 0.000 0.264 120 K C -1.635 174.839 176.600 -0.211 0.000 0.986 120 K CA -0.518 55.661 56.287 -0.179 0.000 0.866 120 K CB 0.885 33.327 32.500 -0.097 0.000 1.103 120 K HN 0.568 nan 8.250 nan 0.000 0.441 121 F N 3.467 123.538 119.950 0.201 0.000 2.405 121 F HA 0.249 4.777 4.527 0.002 0.000 0.355 121 F C 0.274 176.282 175.800 0.346 0.000 1.121 121 F CA -0.538 57.638 58.000 0.294 0.000 1.112 121 F CB 0.733 39.893 39.000 0.267 0.000 1.126 121 F HN 0.529 nan 8.300 nan 0.000 0.481 122 H N 2.310 121.688 119.070 0.514 0.000 2.548 122 H HA 0.277 4.834 4.556 0.002 0.000 0.331 122 H C 0.693 176.263 175.328 0.403 0.000 1.093 122 H CA -0.111 56.150 56.048 0.355 0.000 1.367 122 H CB 1.273 31.157 29.762 0.204 0.000 1.455 122 H HN 0.569 nan 8.280 nan 0.000 0.519 123 K N 1.763 122.318 120.400 0.258 0.000 2.354 123 K HA 0.137 4.458 4.320 0.002 0.000 0.194 123 K C -0.102 176.592 176.600 0.157 0.000 1.045 123 K CA 0.400 56.770 56.287 0.138 0.000 1.026 123 K CB 0.827 33.208 32.500 -0.198 0.000 0.866 123 K HN 0.414 nan 8.250 nan 0.000 0.530 132 V N 1.715 121.642 119.914 0.021 0.000 2.378 132 V HA 0.814 4.935 4.120 0.002 0.000 0.288 132 V C 0.457 176.564 176.094 0.022 0.000 1.016 132 V CA -0.786 61.527 62.300 0.020 0.000 0.840 132 V CB 1.338 33.174 31.823 0.021 0.000 0.994 132 V HN 0.889 nan 8.190 nan 0.000 0.431 133 K N 3.929 124.341 120.400 0.020 0.000 2.284 133 K HA 0.524 4.845 4.320 0.002 0.000 0.287 133 K C 0.055 176.667 176.600 0.020 0.000 1.081 133 K CA -0.338 55.961 56.287 0.021 0.000 0.910 133 K CB 0.278 32.789 32.500 0.018 0.000 1.088 133 K HN 0.830 nan 8.250 nan 0.000 0.478 143 F N 1.638 121.629 119.950 0.069 0.000 2.045 143 F HA -0.234 4.294 4.527 0.002 0.000 0.297 143 F C 2.196 178.075 175.800 0.131 0.000 1.114 143 F CA 3.161 61.220 58.000 0.099 0.000 1.207 143 F CB -0.514 38.550 39.000 0.107 0.000 0.964 143 F HN 0.432 nan 8.300 nan 0.000 0.486 144 S N -0.078 115.683 115.700 0.101 0.000 2.356 144 S HA -0.158 4.313 4.470 0.002 0.000 0.223 144 S C 2.149 176.729 174.600 -0.034 0.000 1.032 144 S CA 1.326 59.541 58.200 0.024 0.000 1.005 144 S CB -0.639 62.750 63.200 0.316 0.000 0.867 144 S HN 0.285 nan 8.310 nan 0.000 0.449 145 V N 2.061 121.982 119.914 0.011 0.000 2.407 145 V HA -0.145 3.976 4.120 0.002 0.000 0.248 145 V C 2.108 178.195 176.094 -0.011 0.000 1.055 145 V CA 1.477 63.785 62.300 0.013 0.000 1.049 145 V CB -0.676 31.165 31.823 0.031 0.000 0.662 145 V HN 0.406 nan 8.190 nan 0.000 0.455 146 L N -0.150 121.043 121.223 -0.049 0.000 2.109 146 L HA -0.073 4.268 4.340 0.002 0.000 0.207 146 L C 2.685 179.500 176.870 -0.092 0.000 1.086 146 L CA 1.387 56.194 54.840 -0.055 0.000 0.760 146 L CB -0.729 41.307 42.059 -0.038 0.000 0.910 146 L HN 0.334 nan 8.230 nan 0.000 0.437 147 A N 0.332 123.029 122.820 -0.205 0.000 1.930 147 A HA -0.139 4.182 4.320 0.002 0.000 0.217 147 A C 2.205 179.792 177.584 0.006 0.000 1.175 147 A CA 1.326 53.274 52.037 -0.147 0.000 0.627 147 A CB -0.601 18.177 19.000 -0.370 0.000 0.815 147 A HN 0.339 nan 8.150 nan 0.000 0.443 148 I N -0.999 119.601 120.570 0.051 0.000 2.226 148 I HA -0.245 3.926 4.170 0.002 0.000 0.245 148 I C 2.664 178.845 176.117 0.106 0.000 1.100 148 I CA 1.681 63.097 61.300 0.193 0.000 1.374 148 I CB -0.288 37.862 38.000 0.250 0.000 1.057 148 I HN 0.344 nan 8.210 nan 0.000 0.413 149 R N 0.699 121.209 120.500 0.016 0.000 2.096 149 R HA -0.147 4.194 4.340 0.002 0.000 0.235 149 R C 2.417 178.634 176.300 -0.140 0.000 1.127 149 R CA 1.772 57.839 56.100 -0.054 0.000 0.968 149 R CB -0.081 30.200 30.300 -0.032 0.000 0.861 149 R HN 0.201 nan 8.270 nan 0.000 0.440 150 S N 0.256 115.877 115.700 -0.132 0.000 2.356 150 S HA -0.139 4.332 4.470 0.002 0.000 0.223 150 S C 1.962 176.286 174.600 -0.461 0.000 1.032 150 S CA 1.212 59.295 58.200 -0.195 0.000 1.005 150 S CB -0.265 62.889 63.200 -0.077 0.000 0.867 150 S HN 0.577 nan 8.310 nan 0.000 0.449 151 A N 1.697 124.170 122.820 -0.579 0.000 1.902 151 A HA -0.123 4.198 4.320 0.002 0.000 0.217 151 A C 2.092 179.314 177.584 -0.603 0.000 1.181 151 A CA 1.620 53.247 52.037 -0.683 0.000 0.623 151 A CB -0.557 18.407 19.000 -0.061 0.000 0.818 151 A HN 0.435 nan 8.150 nan 0.000 0.443 152 R N -0.471 119.563 120.500 -0.776 0.000 2.092 152 R HA -0.178 4.163 4.340 0.002 0.000 0.231 152 R C 2.098 178.038 176.300 -0.600 0.000 1.119 152 R CA 1.728 57.057 56.100 -1.285 0.000 0.970 152 R CB -0.343 29.248 30.300 -1.181 0.000 0.864 152 R HN 0.575 nan 8.270 nan 0.000 0.440 153 N N 0.767 119.239 118.700 -0.380 0.000 2.084 153 N HA -0.226 4.515 4.740 0.002 0.000 0.190 153 N C 1.599 177.002 175.510 -0.178 0.000 1.030 153 N CA 1.839 54.750 53.050 -0.231 0.000 0.849 153 N CB -0.073 38.322 38.487 -0.154 0.000 1.012 153 N HN 0.341 nan 8.380 nan 0.000 0.423 154 E N -1.111 118.997 120.200 -0.153 0.000 2.085 154 E HA -0.224 4.127 4.350 0.002 0.000 0.194 154 E C 1.799 178.351 176.600 -0.080 0.000 0.994 154 E CA 1.079 57.457 56.400 -0.036 0.000 0.801 154 E CB -0.348 29.395 29.700 0.071 0.000 0.743 154 E HN 0.444 nan 8.360 nan 0.000 0.453 155 F N 1.244 121.032 119.950 -0.270 0.000 2.102 155 F HA -0.110 4.418 4.527 0.001 0.000 0.298 155 F C 2.241 177.887 175.800 -0.256 0.000 1.105 155 F CA 1.690 59.547 58.000 -0.239 0.000 1.239 155 F CB -0.093 38.749 39.000 -0.263 0.000 0.991 155 F HN -0.108 nan 8.300 nan 0.000 0.474 156 R N 0.089 120.427 120.500 -0.270 0.000 2.075 156 R HA -0.090 4.251 4.340 0.002 0.000 0.232 156 R C 2.513 178.587 176.300 -0.376 0.000 1.126 156 R CA 1.196 57.093 56.100 -0.339 0.000 0.963 156 R CB -0.870 29.301 30.300 -0.216 0.000 0.858 156 R HN 0.395 nan 8.270 nan 0.000 0.435 157 A N 1.266 123.879 122.820 -0.345 0.000 1.883 157 A HA -0.164 4.157 4.320 0.002 0.000 0.217 157 A C 2.172 179.362 177.584 -0.655 0.000 1.186 157 A CA 1.299 53.070 52.037 -0.444 0.000 0.624 157 A CB -0.640 18.138 19.000 -0.370 0.000 0.822 157 A HN 0.190 nan 8.150 nan 0.000 0.444 158 L N -0.839 119.989 121.223 -0.658 0.000 2.046 158 L HA -0.266 4.074 4.340 0.002 0.000 0.208 158 L C 2.942 179.491 176.870 -0.535 0.000 1.077 158 L CA 1.604 56.057 54.840 -0.646 0.000 0.747 158 L CB -0.593 41.188 42.059 -0.464 0.000 0.896 158 L HN 0.498 nan 8.230 nan 0.000 0.432 159 Q N 0.050 119.501 119.800 -0.582 0.000 2.096 159 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 159 Q C 2.206 177.998 176.000 -0.347 0.000 0.982 159 Q CA 1.600 57.108 55.803 -0.492 0.000 0.850 159 Q CB -0.100 28.289 28.738 -0.581 0.000 0.901 159 Q HN 0.461 nan 8.270 nan 0.000 0.422 160 K N 0.238 120.428 120.400 -0.349 0.000 2.283 160 K HA -0.056 4.265 4.320 0.002 0.000 0.202 160 K C 1.531 177.980 176.600 -0.252 0.000 1.048 160 K CA 0.691 56.819 56.287 -0.265 0.000 0.948 160 K CB 0.151 32.499 32.500 -0.254 0.000 0.742 160 K HN 0.180 nan 8.250 nan 0.000 0.458 161 L N 1.010 122.029 121.223 -0.340 0.000 2.667 161 L HA 0.079 4.420 4.340 0.002 0.000 0.232 161 L C 0.142 176.900 176.870 -0.185 0.000 1.138 161 L CA -0.320 54.339 54.840 -0.302 0.000 0.921 161 L CB 0.167 41.885 42.059 -0.568 0.000 1.180 161 L HN 0.088 nan 8.230 nan 0.000 0.487 162 Q N 0.795 120.488 119.800 -0.179 0.000 2.330 162 Q HA 0.150 4.491 4.340 0.002 0.000 0.279 162 Q C 1.230 177.200 176.000 -0.049 0.000 1.024 162 Q CA 1.176 56.909 55.803 -0.116 0.000 0.900 162 Q CB 0.978 29.642 28.738 -0.124 0.000 1.221 162 Q HN 0.441 nan 8.270 nan 0.000 0.396 163 G N 1.394 110.189 108.800 -0.009 0.000 2.213 163 G HA2 -0.230 3.731 3.960 0.002 0.000 0.236 163 G HA3 -0.230 3.731 3.960 0.002 0.000 0.236 163 G C 0.196 175.121 174.900 0.041 0.000 0.991 163 G CA 0.144 45.256 45.100 0.019 0.000 0.629 163 G HN 0.424 nan 8.290 nan 0.000 0.517 164 L N 0.073 121.333 121.223 0.061 0.000 2.635 164 L HA 0.745 5.086 4.340 0.002 0.000 0.250 164 L C 1.577 178.527 176.870 0.133 0.000 1.117 164 L CA -0.462 54.449 54.840 0.118 0.000 0.834 164 L CB 0.697 42.899 42.059 0.239 0.000 1.544 164 L HN 0.198 nan 8.230 nan 0.000 0.511 165 A N 1.139 124.053 122.820 0.156 0.000 3.077 165 A HA 0.475 4.796 4.320 0.002 0.000 0.255 165 A C -0.336 177.437 177.584 0.315 0.000 1.728 165 A CA -0.229 51.853 52.037 0.076 0.000 1.383 165 A CB -1.203 17.731 19.000 -0.111 0.000 1.097 165 A HN 0.423 nan 8.150 nan 0.000 0.634 166 V N -2.792 117.334 119.914 0.353 0.000 3.130 166 V HA 0.751 4.872 4.120 0.002 0.000 0.310 166 V C -3.223 173.035 176.094 0.274 0.000 1.158 166 V CA -2.791 59.724 62.300 0.359 0.000 1.029 166 V CB 1.544 33.451 31.823 0.140 0.000 1.057 166 V HN 0.235 nan 8.190 nan 0.000 0.436 167 P HA 0.230 nan 4.420 nan 0.000 0.269 167 P C -0.645 176.589 177.300 -0.110 0.000 1.209 167 P CA -0.038 63.063 63.100 0.002 0.000 0.776 167 P CB 0.226 31.892 31.700 -0.055 0.000 0.876 168 K N 0.955 121.255 120.400 -0.166 0.000 2.436 168 K HA 0.239 4.560 4.320 0.002 0.000 0.275 168 K C -0.158 176.045 176.600 -0.661 0.000 0.999 168 K CA -0.136 55.968 56.287 -0.305 0.000 0.980 168 K CB 0.417 32.805 32.500 -0.187 0.000 0.919 168 K HN 0.183 nan 8.250 nan 0.000 0.484 169 V N 4.348 123.923 119.914 -0.565 0.000 2.513 169 V HA 0.228 4.349 4.120 0.002 0.000 0.299 169 V C -0.756 175.061 176.094 -0.461 0.000 1.035 169 V CA -0.237 61.745 62.300 -0.530 0.000 0.889 169 V CB 1.027 32.664 31.823 -0.310 0.000 0.988 169 V HN 0.735 nan 8.190 nan 0.000 0.440 170 Y N 4.470 124.663 120.300 -0.178 0.000 2.581 170 Y HA 0.782 5.333 4.550 0.002 0.000 0.271 170 Y C 0.740 176.548 175.900 -0.155 0.000 1.100 170 Y CA 0.167 57.989 58.100 -0.463 0.000 1.281 170 Y CB 0.267 38.008 38.460 -1.199 0.000 1.237 170 Y HN 0.769 nan 8.280 nan 0.000 0.514 171 A N -1.191 121.729 122.820 0.166 0.000 2.597 171 A HA 0.561 4.882 4.320 0.002 0.000 0.292 171 A C -2.484 175.002 177.584 -0.163 0.000 1.057 171 A CA -0.531 51.517 52.037 0.018 0.000 0.674 171 A CB 0.567 19.544 19.000 -0.039 0.000 1.278 171 A HN 0.168 nan 8.150 nan 0.000 0.416 172 W N 1.451 122.316 121.300 -0.725 0.000 3.042 172 W HA 0.768 5.429 4.660 0.002 0.000 0.337 172 W C -1.571 174.710 176.519 -0.396 0.000 1.086 172 W CA -0.269 56.684 57.345 -0.653 0.000 1.236 172 W CB 1.586 30.359 29.460 -1.145 0.000 1.381 172 W HN 0.618 nan 8.180 nan 0.000 0.472 173 E N 3.895 123.629 120.200 -0.777 0.000 2.290 173 E HA 0.484 4.835 4.350 0.002 0.000 0.274 173 E C 0.597 176.874 176.600 -0.538 0.000 0.889 173 E CA 0.188 56.061 56.400 -0.878 0.000 0.760 173 E CB 1.756 31.135 29.700 -0.535 0.000 1.206 173 E HN 0.857 nan 8.360 nan 0.000 0.419 174 G N 4.395 112.953 108.800 -0.404 0.000 2.629 174 G HA2 -0.395 3.566 3.960 0.002 0.000 0.313 174 G HA3 -0.395 3.566 3.960 0.002 0.000 0.313 174 G C 0.527 175.630 174.900 0.337 0.000 1.217 174 G CA 0.722 45.915 45.100 0.155 0.000 0.994 174 G HN 0.646 nan 8.290 nan 0.000 0.549 175 N N 1.980 120.866 118.700 0.310 0.000 2.268 175 N HA 0.531 5.272 4.740 0.002 0.000 0.204 175 N C 0.369 176.171 175.510 0.486 0.000 1.124 175 N CA 1.177 54.460 53.050 0.388 0.000 0.838 175 N CB 0.210 38.922 38.487 0.375 0.000 0.994 175 N HN 1.335 nan 8.380 nan 0.000 0.489 176 A N 0.205 123.241 122.820 0.359 0.000 2.330 176 A HA 0.676 4.997 4.320 0.002 0.000 0.327 176 A C -0.809 176.896 177.584 0.201 0.000 1.155 176 A CA -0.611 51.544 52.037 0.197 0.000 0.803 176 A CB 1.554 20.579 19.000 0.043 0.000 1.208 176 A HN 0.033 nan 8.150 nan 0.000 0.477 177 V N 3.171 123.177 119.914 0.153 0.000 2.487 177 V HA 0.407 4.528 4.120 0.002 0.000 0.298 177 V C -0.751 175.360 176.094 0.029 0.000 1.028 177 V CA -0.495 61.902 62.300 0.161 0.000 0.860 177 V CB 1.424 33.406 31.823 0.264 0.000 0.991 177 V HN 0.822 nan 8.190 nan 0.000 0.427 178 L N 7.418 128.653 121.223 0.020 0.000 2.282 178 L HA 0.834 5.175 4.340 0.002 0.000 0.288 178 L C -0.286 176.555 176.870 -0.048 0.000 1.033 178 L CA 0.234 55.069 54.840 -0.007 0.000 0.807 178 L CB 1.047 43.110 42.059 0.006 0.000 1.209 178 L HN 0.845 nan 8.230 nan 0.000 0.423 179 M N 1.952 121.500 119.600 -0.087 0.000 2.755 179 M HA 0.528 5.009 4.480 0.002 0.000 0.273 179 M C -0.887 175.292 176.300 -0.202 0.000 1.278 179 M CA -0.866 54.234 55.300 -0.333 0.000 0.819 179 M CB 1.565 34.040 32.600 -0.209 0.000 1.694 179 M HN 0.541 nan 8.290 nan 0.000 0.460 180 E N 1.397 121.387 120.200 -0.350 0.000 2.414 180 E HA 0.206 4.557 4.350 0.002 0.000 0.263 180 E C -1.343 175.234 176.600 -0.039 0.000 1.000 180 E CA -0.498 55.874 56.400 -0.046 0.000 0.914 180 E CB 0.908 30.553 29.700 -0.092 0.000 0.948 180 E HN 0.621 nan 8.360 nan 0.000 0.444 181 L N 5.982 127.212 121.223 0.011 0.000 2.360 181 L HA 0.200 4.541 4.340 0.002 0.000 0.276 181 L C -0.887 175.910 176.870 -0.121 0.000 1.121 181 L CA -0.060 54.760 54.840 -0.034 0.000 0.845 181 L CB 0.595 42.660 42.059 0.009 0.000 1.143 181 L HN 0.444 nan 8.230 nan 0.000 0.452 182 I N 4.592 125.040 120.570 -0.204 0.000 2.321 182 I HA 0.184 4.355 4.170 0.002 0.000 0.291 182 I C -0.075 175.855 176.117 -0.312 0.000 0.998 182 I CA -0.348 60.705 61.300 -0.412 0.000 1.227 182 I CB 1.000 38.633 38.000 -0.612 0.000 1.368 182 I HN 0.588 nan 8.210 nan 0.000 0.466 183 D N 6.542 126.759 120.400 -0.304 0.000 2.551 183 D HA 0.535 5.176 4.640 0.002 0.000 0.223 183 D C -0.388 175.813 176.300 -0.166 0.000 1.144 183 D CA 0.173 54.073 54.000 -0.167 0.000 1.025 183 D CB 0.097 40.843 40.800 -0.090 0.000 1.085 183 D HN 0.675 nan 8.370 nan 0.000 0.506 184 A N 2.411 125.150 122.820 -0.135 0.000 2.610 184 A HA 0.644 4.965 4.320 0.002 0.000 0.291 184 A C -0.980 176.617 177.584 0.021 0.000 1.086 184 A CA -0.913 51.109 52.037 -0.025 0.000 0.677 184 A CB 1.490 20.490 19.000 -0.000 0.000 1.278 184 A HN 0.103 nan 8.150 nan 0.000 0.414 185 K N 0.982 121.426 120.400 0.073 0.000 2.221 185 K HA 0.483 4.804 4.320 0.002 0.000 0.243 185 K C -0.348 176.310 176.600 0.098 0.000 0.968 185 K CA -0.597 55.734 56.287 0.072 0.000 0.846 185 K CB 1.263 33.803 32.500 0.065 0.000 1.141 185 K HN 0.820 nan 8.250 nan 0.000 0.434 186 E N 1.185 121.448 120.200 0.105 0.000 2.413 186 E HA -0.093 4.258 4.350 0.002 0.000 0.263 186 E C 1.079 177.739 176.600 0.101 0.000 1.015 186 E CA -0.101 56.371 56.400 0.119 0.000 0.916 186 E CB 0.485 30.293 29.700 0.179 0.000 0.947 186 E HN 0.300 nan 8.360 nan 0.000 0.440 187 L N 4.823 126.080 121.223 0.056 0.000 2.079 187 L HA -0.256 4.085 4.340 0.002 0.000 0.210 187 L C 2.003 178.891 176.870 0.029 0.000 1.081 187 L CA 1.834 56.694 54.840 0.033 0.000 0.752 187 L CB -0.658 41.378 42.059 -0.038 0.000 0.896 187 L HN 0.708 nan 8.230 nan 0.000 0.433 188 Y N 0.607 120.791 120.300 -0.193 0.000 2.241 188 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 188 Y C 2.353 178.251 175.900 -0.002 0.000 1.166 188 Y CA 1.928 59.926 58.100 -0.170 0.000 1.203 188 Y CB -0.205 38.112 38.460 -0.238 0.000 0.977 188 Y HN 0.221 nan 8.280 nan 0.000 0.529 189 R N -0.530 119.942 120.500 -0.046 0.000 2.317 189 R HA 0.210 4.551 4.340 0.002 0.000 0.208 189 R C -0.604 175.672 176.300 -0.041 0.000 0.914 189 R CA 0.177 56.213 56.100 -0.107 0.000 1.060 189 R CB 0.552 30.855 30.300 0.005 0.000 1.015 189 R HN 0.016 nan 8.270 nan 0.000 0.498 190 V N 1.470 121.393 119.914 0.014 0.000 2.448 190 V HA 0.308 4.429 4.120 0.002 0.000 0.295 190 V C 0.056 176.206 176.094 0.095 0.000 1.025 190 V CA -0.892 61.440 62.300 0.054 0.000 0.859 190 V CB 2.018 33.890 31.823 0.082 0.000 0.988 190 V HN 0.104 nan 8.190 nan 0.000 0.431 191 R N 2.915 123.469 120.500 0.090 0.000 2.202 191 R HA 0.524 4.865 4.340 0.002 0.000 0.334 191 R C -0.491 175.903 176.300 0.157 0.000 1.036 191 R CA -0.268 55.927 56.100 0.159 0.000 0.878 191 R CB 1.581 31.939 30.300 0.097 0.000 1.067 191 R HN 0.698 nan 8.270 nan 0.000 0.457 192 V N 0.417 120.440 119.914 0.182 0.000 2.617 192 V HA 0.313 4.434 4.120 0.002 0.000 0.298 192 V C 0.539 176.623 176.094 -0.016 0.000 1.048 192 V CA -0.516 61.804 62.300 0.033 0.000 0.964 192 V CB 1.850 33.655 31.823 -0.030 0.000 1.004 192 V HN 0.786 nan 8.190 nan 0.000 0.466 193 E N 1.788 121.980 120.200 -0.014 0.000 2.476 193 E HA 0.090 4.441 4.350 0.002 0.000 0.199 193 E C -0.095 176.476 176.600 -0.048 0.000 1.021 193 E CA 0.329 56.722 56.400 -0.011 0.000 0.907 193 E CB 0.196 29.902 29.700 0.011 0.000 0.974 193 E HN 0.936 nan 8.360 nan 0.000 0.489 194 N N 0.327 118.980 118.700 -0.078 0.000 2.757 194 N HA 0.090 4.831 4.740 0.002 0.000 0.296 194 N C -2.208 173.221 175.510 -0.135 0.000 1.874 194 N CA -1.604 51.393 53.050 -0.088 0.000 0.885 194 N CB 0.617 39.068 38.487 -0.060 0.000 1.242 194 N HN -0.088 nan 8.380 nan 0.000 0.488 195 P HA -0.111 nan 4.420 nan 0.000 0.218 195 P C 0.259 177.452 177.300 -0.179 0.000 1.149 195 P CA 1.148 64.100 63.100 -0.248 0.000 0.817 195 P CB 0.464 31.774 31.700 -0.649 0.000 0.785 196 D N 0.061 120.369 120.400 -0.153 0.000 2.117 196 D HA -0.131 4.510 4.640 0.002 0.000 0.198 196 D C 2.075 178.256 176.300 -0.197 0.000 0.982 196 D CA 1.038 54.937 54.000 -0.169 0.000 0.828 196 D CB -0.298 40.442 40.800 -0.101 0.000 0.967 196 D HN 0.320 nan 8.370 nan 0.000 0.464 197 E N 0.109 120.220 120.200 -0.150 0.000 2.072 197 E HA -0.112 4.239 4.350 0.002 0.000 0.191 197 E C 2.201 178.703 176.600 -0.162 0.000 0.985 197 E CA 0.550 56.870 56.400 -0.134 0.000 0.801 197 E CB 0.117 29.761 29.700 -0.093 0.000 0.750 197 E HN 0.119 nan 8.360 nan 0.000 0.452 198 V N 1.616 121.434 119.914 -0.159 0.000 2.295 198 V HA -0.252 3.869 4.120 0.002 0.000 0.246 198 V C 2.345 178.265 176.094 -0.289 0.000 1.049 198 V CA 1.485 63.709 62.300 -0.128 0.000 1.024 198 V CB -0.443 31.405 31.823 0.041 0.000 0.648 198 V HN 0.231 nan 8.190 nan 0.000 0.447 199 L N 0.541 121.375 121.223 -0.649 0.000 2.042 199 L HA -0.186 4.155 4.340 0.002 0.000 0.210 199 L C 2.050 178.668 176.870 -0.419 0.000 1.076 199 L CA 2.124 56.439 54.840 -0.876 0.000 0.749 199 L CB -0.983 40.361 42.059 -1.191 0.000 0.893 199 L HN 0.295 nan 8.230 nan 0.000 0.432 200 D N -0.745 119.470 120.400 -0.307 0.000 2.144 200 D HA -0.202 4.439 4.640 0.002 0.000 0.199 200 D C 2.240 178.433 176.300 -0.179 0.000 0.984 200 D CA 1.725 55.602 54.000 -0.205 0.000 0.834 200 D CB -0.146 40.560 40.800 -0.157 0.000 0.955 200 D HN 0.429 nan 8.370 nan 0.000 0.465 201 M N -0.240 119.254 119.600 -0.177 0.000 2.175 201 M HA -0.072 4.409 4.480 0.002 0.000 0.264 201 M C 2.233 178.429 176.300 -0.173 0.000 1.063 201 M CA 0.964 56.170 55.300 -0.156 0.000 1.119 201 M CB -0.142 32.373 32.600 -0.141 0.000 1.377 201 M HN -0.012 nan 8.290 nan 0.000 0.415 202 I N 0.429 120.893 120.570 -0.177 0.000 2.179 202 I HA -0.290 3.881 4.170 0.002 0.000 0.242 202 I C 2.262 178.253 176.117 -0.209 0.000 1.088 202 I CA 1.303 62.500 61.300 -0.172 0.000 1.357 202 I CB -0.388 37.543 38.000 -0.116 0.000 1.051 202 I HN 0.258 nan 8.210 nan 0.000 0.409 203 L N 0.180 121.287 121.223 -0.193 0.000 2.131 203 L HA -0.200 4.141 4.340 0.002 0.000 0.210 203 L C 2.564 179.327 176.870 -0.179 0.000 1.092 203 L CA 1.046 55.782 54.840 -0.174 0.000 0.759 203 L CB -0.539 41.430 42.059 -0.150 0.000 0.903 203 L HN 0.234 nan 8.230 nan 0.000 0.435 204 E N 0.430 120.527 120.200 -0.172 0.000 2.077 204 E HA -0.219 4.132 4.350 0.002 0.000 0.193 204 E C 2.068 178.535 176.600 -0.221 0.000 0.989 204 E CA 1.235 57.541 56.400 -0.156 0.000 0.800 204 E CB 0.056 29.684 29.700 -0.120 0.000 0.746 204 E HN 0.273 nan 8.360 nan 0.000 0.452 205 E N -0.137 119.880 120.200 -0.305 0.000 2.106 205 E HA -0.102 4.249 4.350 0.002 0.000 0.192 205 E C 2.244 178.340 176.600 -0.841 0.000 0.984 205 E CA 1.000 57.088 56.400 -0.521 0.000 0.806 205 E CB -0.342 29.039 29.700 -0.532 0.000 0.750 205 E HN 0.207 nan 8.360 nan 0.000 0.458 206 V N 1.738 121.300 119.914 -0.587 0.000 2.332 206 V HA -0.290 3.831 4.120 0.002 0.000 0.248 206 V C 2.462 178.433 176.094 -0.205 0.000 1.055 206 V CA 1.948 64.017 62.300 -0.386 0.000 1.038 206 V CB -0.904 30.809 31.823 -0.184 0.000 0.651 206 V HN 0.255 nan 8.190 nan 0.000 0.450 207 A N -0.398 122.289 122.820 -0.222 0.000 1.902 207 A HA -0.231 4.090 4.320 0.002 0.000 0.217 207 A C 2.294 179.584 177.584 -0.490 0.000 1.181 207 A CA 1.936 53.812 52.037 -0.268 0.000 0.623 207 A CB -0.413 18.465 19.000 -0.204 0.000 0.818 207 A HN 0.562 nan 8.150 nan 0.000 0.443 208 K N -1.138 119.095 120.400 -0.278 0.000 2.097 208 K HA -0.068 4.253 4.320 0.002 0.000 0.205 208 K C 1.683 178.366 176.600 0.138 0.000 1.050 208 K CA 1.290 57.529 56.287 -0.079 0.000 0.938 208 K CB -0.325 32.187 32.500 0.019 0.000 0.718 208 K HN 0.437 nan 8.250 nan 0.000 0.442 209 F N 0.282 120.227 119.950 -0.009 0.000 2.102 209 F HA -0.216 4.312 4.527 0.001 0.000 0.298 209 F C 2.422 178.252 175.800 0.051 0.000 1.105 209 F CA 0.684 58.713 58.000 0.049 0.000 1.239 209 F CB -1.366 37.717 39.000 0.138 0.000 0.991 209 F HN 0.074 nan 8.300 nan 0.000 0.474 210 Y N 0.870 121.245 120.300 0.126 0.000 2.165 210 Y HA -0.268 4.283 4.550 0.001 0.000 0.286 210 Y C 2.702 178.645 175.900 0.071 0.000 1.155 210 Y CA 1.956 60.091 58.100 0.058 0.000 1.164 210 Y CB -0.911 37.563 38.460 0.023 0.000 0.978 210 Y HN 0.068 nan 8.280 nan 0.000 0.513 211 H N 0.324 119.322 119.070 -0.120 0.000 2.422 211 H HA -0.034 4.523 4.556 0.002 0.000 0.298 211 H C 1.859 177.079 175.328 -0.181 0.000 1.098 211 H CA 1.620 57.536 56.048 -0.219 0.000 1.315 211 H CB -0.217 29.509 29.762 -0.060 0.000 1.382 211 H HN 0.397 nan 8.280 nan 0.000 0.523 212 R N -0.048 120.466 120.500 0.024 0.000 2.310 212 R HA 0.121 4.462 4.340 0.002 0.000 0.202 212 R C 0.747 176.994 176.300 -0.089 0.000 0.933 212 R CA 0.519 56.601 56.100 -0.029 0.000 1.054 212 R CB 0.430 30.727 30.300 -0.005 0.000 0.985 212 R HN 0.406 nan 8.270 nan 0.000 0.489 213 G N 1.582 110.304 108.800 -0.131 0.000 2.160 213 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 213 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 213 G C -0.046 174.803 174.900 -0.084 0.000 1.022 213 G CA -0.251 44.747 45.100 -0.169 0.000 0.741 213 G HN 0.165 nan 8.290 nan 0.000 0.508 214 I N 0.457 121.035 120.570 0.014 0.000 2.465 214 I HA 0.504 4.675 4.170 0.002 0.000 0.291 214 I C 0.242 176.495 176.117 0.226 0.000 1.014 214 I CA -1.140 60.195 61.300 0.058 0.000 1.093 214 I CB 1.882 39.851 38.000 -0.052 0.000 1.267 214 I HN -0.115 nan 8.210 nan 0.000 0.431 215 V N 5.535 125.591 119.914 0.237 0.000 2.417 215 V HA 0.238 4.359 4.120 0.002 0.000 0.291 215 V C 1.306 177.584 176.094 0.307 0.000 1.024 215 V CA -0.561 61.933 62.300 0.324 0.000 0.861 215 V CB 1.448 33.473 31.823 0.336 0.000 0.985 215 V HN 0.765 nan 8.190 nan 0.000 0.436 216 H N 4.266 123.508 119.070 0.286 0.000 2.267 216 H HA -0.143 4.414 4.556 0.002 0.000 0.297 216 H C 1.793 177.167 175.328 0.077 0.000 1.080 216 H CA 2.505 58.665 56.048 0.186 0.000 1.278 216 H CB 0.143 29.991 29.762 0.143 0.000 1.365 216 H HN 0.984 nan 8.280 nan 0.000 0.489 217 G N 0.193 109.161 108.800 0.281 0.000 2.195 217 G HA2 -0.255 3.706 3.960 0.002 0.000 0.246 217 G HA3 -0.255 3.706 3.960 0.002 0.000 0.246 217 G C 0.342 175.354 174.900 0.186 0.000 0.984 217 G CA 0.736 45.938 45.100 0.170 0.000 0.633 217 G HN 0.607 nan 8.290 nan 0.000 0.525 218 D N -0.660 119.978 120.400 0.396 0.000 2.996 218 D HA 0.289 4.930 4.640 0.002 0.000 0.343 218 D C 0.147 176.538 176.300 0.151 0.000 1.574 218 D CA -0.541 53.604 54.000 0.241 0.000 0.773 218 D CB -0.157 40.745 40.800 0.169 0.000 1.241 218 D HN 0.320 nan 8.370 nan 0.000 0.469 219 L N 1.924 123.134 121.223 -0.021 0.000 2.462 219 L HA 0.502 4.843 4.340 0.002 0.000 0.272 219 L C -0.025 176.768 176.870 -0.128 0.000 1.166 219 L CA 0.673 55.333 54.840 -0.301 0.000 0.880 219 L CB 0.491 42.393 42.059 -0.262 0.000 1.142 219 L HN 0.262 nan 8.230 nan 0.000 0.473 220 S N 2.966 118.570 115.700 -0.159 0.000 2.636 220 S HA 0.267 4.738 4.470 0.002 0.000 0.268 220 S C 0.142 174.543 174.600 -0.330 0.000 1.159 220 S CA -0.236 57.857 58.200 -0.178 0.000 0.815 220 S CB 0.929 64.090 63.200 -0.064 0.000 1.130 220 S HN 0.663 nan 8.310 nan 0.000 0.471 221 Q N 0.223 119.617 119.800 -0.676 0.000 2.439 221 Q HA -0.124 4.217 4.340 0.002 0.000 0.211 221 Q C 0.485 176.095 176.000 -0.651 0.000 0.978 221 Q CA 1.643 56.893 55.803 -0.921 0.000 0.897 221 Q CB -0.759 26.974 28.738 -1.675 0.000 0.956 221 Q HN 0.854 nan 8.270 nan 0.000 0.483 222 Y N 0.546 120.714 120.300 -0.220 0.000 2.500 222 Y HA 0.207 4.758 4.550 0.002 0.000 0.270 222 Y C 1.136 176.992 175.900 -0.073 0.000 1.134 222 Y CA 0.147 58.159 58.100 -0.147 0.000 1.293 222 Y CB 0.357 38.701 38.460 -0.193 0.000 1.063 222 Y HN 0.176 nan 8.280 nan 0.000 0.534 223 N N -0.411 118.302 118.700 0.022 0.000 2.200 223 N HA 0.170 4.911 4.740 0.002 0.000 0.224 223 N C -0.850 174.665 175.510 0.009 0.000 1.179 223 N CA 0.250 53.316 53.050 0.026 0.000 0.877 223 N CB 1.390 39.885 38.487 0.014 0.000 1.072 223 N HN -0.073 nan 8.380 nan 0.000 0.519 224 V N 2.061 121.976 119.914 0.002 0.000 2.417 224 V HA 0.436 4.557 4.120 0.002 0.000 0.291 224 V C 0.055 176.218 176.094 0.115 0.000 1.024 224 V CA -0.702 61.634 62.300 0.061 0.000 0.861 224 V CB 2.157 33.999 31.823 0.032 0.000 0.985 224 V HN 0.001 nan 8.190 nan 0.000 0.436 225 L N 5.778 127.127 121.223 0.209 0.000 2.322 225 L HA 0.809 5.150 4.340 0.002 0.000 0.279 225 L C -0.402 176.669 176.870 0.336 0.000 1.036 225 L CA -0.842 54.142 54.840 0.240 0.000 0.807 225 L CB 1.881 44.075 42.059 0.225 0.000 1.226 225 L HN 0.576 nan 8.230 nan 0.000 0.433 226 V N -0.320 119.756 119.914 0.269 0.000 2.789 226 V HA 0.904 5.025 4.120 0.002 0.000 0.311 226 V C -0.325 175.930 176.094 0.269 0.000 1.073 226 V CA -0.462 62.000 62.300 0.269 0.000 0.921 226 V CB 1.601 33.526 31.823 0.170 0.000 1.009 226 V HN 0.878 nan 8.190 nan 0.000 0.426 227 S N 1.178 117.066 115.700 0.313 0.000 2.685 227 S HA 0.576 5.047 4.470 0.002 0.000 0.282 227 S C 0.468 175.166 174.600 0.165 0.000 1.159 227 S CA -0.241 58.098 58.200 0.233 0.000 0.833 227 S CB 1.843 65.213 63.200 0.283 0.000 1.151 227 S HN 0.731 nan 8.310 nan 0.000 0.485 228 E N 1.012 121.285 120.200 0.122 0.000 2.208 228 E HA -0.195 4.156 4.350 0.002 0.000 0.202 228 E C 1.410 178.059 176.600 0.081 0.000 1.014 228 E CA 2.167 58.618 56.400 0.085 0.000 0.819 228 E CB -0.276 29.467 29.700 0.072 0.000 0.735 228 E HN 0.760 nan 8.360 nan 0.000 0.469 229 E N -0.529 119.751 120.200 0.133 0.000 2.299 229 E HA 0.166 4.517 4.350 0.002 0.000 0.193 229 E C 0.915 177.505 176.600 -0.017 0.000 0.998 229 E CA 0.461 56.929 56.400 0.113 0.000 0.851 229 E CB 0.435 30.274 29.700 0.233 0.000 0.795 229 E HN 0.258 nan 8.360 nan 0.000 0.492 230 G N 0.998 109.757 108.800 -0.070 0.000 2.350 230 G HA2 0.193 4.154 3.960 0.002 0.000 0.276 230 G HA3 0.193 4.154 3.960 0.002 0.000 0.276 230 G C -1.597 173.099 174.900 -0.339 0.000 1.313 230 G CA -0.555 44.376 45.100 -0.282 0.000 0.903 230 G HN 0.132 nan 8.290 nan 0.000 0.490 231 I N -3.297 116.979 120.570 -0.491 0.000 2.740 231 I HA 0.928 5.099 4.170 0.002 0.000 0.303 231 I C -0.828 175.022 176.117 -0.445 0.000 1.044 231 I CA -1.221 59.935 61.300 -0.240 0.000 1.064 231 I CB 2.253 40.209 38.000 -0.074 0.000 1.249 231 I HN 0.614 nan 8.210 nan 0.000 0.433 232 W N 4.375 125.722 121.300 0.078 0.000 2.950 232 W HA 0.654 5.315 4.660 0.002 0.000 0.340 232 W C -1.088 175.514 176.519 0.139 0.000 1.139 232 W CA -0.766 56.648 57.345 0.116 0.000 1.188 232 W CB 2.115 31.640 29.460 0.108 0.000 1.426 232 W HN 0.360 nan 8.180 nan 0.000 0.531 233 I N 3.393 124.233 120.570 0.449 0.000 2.474 233 I HA 0.440 4.611 4.170 0.002 0.000 0.294 233 I C 0.170 176.560 176.117 0.456 0.000 1.005 233 I CA -0.885 60.643 61.300 0.380 0.000 1.113 233 I CB 1.736 39.994 38.000 0.430 0.000 1.289 233 I HN 0.245 nan 8.210 nan 0.000 0.436 234 I N 0.816 121.546 120.570 0.267 0.000 3.322 234 I HA 0.686 4.857 4.170 0.002 0.000 0.313 234 I C -1.023 175.106 176.117 0.020 0.000 1.129 234 I CA -0.747 60.704 61.300 0.251 0.000 0.963 234 I CB 2.058 40.169 38.000 0.185 0.000 1.273 234 I HN 0.537 nan 8.210 nan 0.000 0.473 235 D N 1.147 121.581 120.400 0.057 0.000 3.585 235 D HA -0.182 4.459 4.640 0.002 0.000 0.251 235 D C -0.923 175.153 176.300 -0.373 0.000 1.065 235 D CA 0.651 54.631 54.000 -0.033 0.000 1.048 235 D CB -1.014 39.801 40.800 0.025 0.000 0.952 235 D HN 0.599 nan 8.370 nan 0.000 0.421 236 F N 1.148 121.025 119.950 -0.122 0.000 2.647 236 F HA 0.255 4.783 4.527 0.001 0.000 0.300 236 F C -0.914 174.788 175.800 -0.164 0.000 1.106 236 F CA -0.535 57.304 58.000 -0.268 0.000 1.313 236 F CB 0.381 39.240 39.000 -0.236 0.000 1.007 236 F HN 0.185 nan 8.300 nan 0.000 0.536 237 P HA -0.154 nan 4.420 nan 0.000 0.223 237 P C 0.865 178.159 177.300 -0.010 0.000 1.151 237 P CA 1.324 64.440 63.100 0.027 0.000 0.787 237 P CB 0.187 31.957 31.700 0.116 0.000 0.788 238 Q N 0.246 120.028 119.800 -0.030 0.000 2.360 238 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 238 Q C 0.727 176.721 176.000 -0.011 0.000 0.915 238 Q CA -0.098 55.695 55.803 -0.016 0.000 0.943 238 Q CB 0.039 28.774 28.738 -0.006 0.000 1.064 238 Q HN 0.291 nan 8.270 nan 0.000 0.511 239 S N 0.154 115.839 115.700 -0.024 0.000 2.573 239 S HA 0.310 4.781 4.470 0.002 0.000 0.277 239 S C 0.239 174.863 174.600 0.040 0.000 1.346 239 S CA -0.737 57.479 58.200 0.026 0.000 1.034 239 S CB 1.164 64.411 63.200 0.080 0.000 0.879 239 S HN 0.137 nan 8.310 nan 0.000 0.528 240 V N -1.010 118.951 119.914 0.079 0.000 3.074 240 V HA 0.657 4.778 4.120 0.002 0.000 0.314 240 V C -0.538 175.592 176.094 0.061 0.000 1.117 240 V CA -1.223 61.123 62.300 0.076 0.000 1.014 240 V CB 1.350 33.250 31.823 0.127 0.000 1.057 240 V HN 0.960 nan 8.190 nan 0.000 0.438 241 E N 0.998 121.207 120.200 0.016 0.000 2.301 241 E HA 0.454 4.805 4.350 0.002 0.000 0.275 241 E C -0.689 175.853 176.600 -0.097 0.000 1.030 241 E CA -0.714 55.658 56.400 -0.046 0.000 0.852 241 E CB 1.970 31.623 29.700 -0.078 0.000 1.060 241 E HN 0.622 nan 8.360 nan 0.000 0.401 242 V N 2.738 122.510 119.914 -0.236 0.000 2.557 242 V HA 0.102 4.223 4.120 0.002 0.000 0.301 242 V C 1.365 177.029 176.094 -0.716 0.000 1.026 242 V CA 1.865 63.744 62.300 -0.700 0.000 1.137 242 V CB 0.265 31.664 31.823 -0.706 0.000 0.917 242 V HN 1.112 nan 8.190 nan 0.000 0.484 243 G N 3.523 111.683 108.800 -1.066 0.000 2.259 243 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 243 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 243 G C 0.136 175.067 174.900 0.053 0.000 1.001 243 G CA 0.007 44.907 45.100 -0.333 0.000 0.627 243 G HN 0.625 nan 8.290 nan 0.000 0.501 244 E N 1.219 121.466 120.200 0.079 0.000 2.404 244 E HA 0.306 4.657 4.350 0.002 0.000 0.261 244 E C 0.380 177.153 176.600 0.288 0.000 1.074 244 E CA -0.268 56.230 56.400 0.164 0.000 0.917 244 E CB 0.657 30.429 29.700 0.120 0.000 0.965 244 E HN 0.439 nan 8.360 nan 0.000 0.433 245 E N 0.319 120.626 120.200 0.178 0.000 2.558 245 E HA -0.074 4.277 4.350 0.002 0.000 0.255 245 E C 0.640 177.319 176.600 0.132 0.000 0.968 245 E CA 0.915 57.402 56.400 0.146 0.000 0.939 245 E CB 0.002 29.753 29.700 0.085 0.000 0.921 245 E HN 0.755 nan 8.360 nan 0.000 0.477 246 G N 4.976 113.820 108.800 0.073 0.000 2.179 246 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 246 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 246 G C 0.705 175.590 174.900 -0.025 0.000 0.977 246 G CA 0.432 45.525 45.100 -0.012 0.000 0.641 246 G HN 0.815 nan 8.290 nan 0.000 0.533 247 W N 0.719 122.043 121.300 0.040 0.000 2.325 247 W HA -0.131 4.530 4.660 0.001 0.000 0.299 247 W C 1.835 178.384 176.519 0.049 0.000 1.215 247 W CA 1.418 58.796 57.345 0.055 0.000 1.244 247 W CB -0.891 28.613 29.460 0.073 0.000 1.140 247 W HN 0.425 nan 8.180 nan 0.000 0.523 248 R N 1.106 120.867 120.500 -1.232 0.000 2.075 248 R HA -0.147 4.194 4.340 0.002 0.000 0.232 248 R C 2.133 178.146 176.300 -0.480 0.000 1.126 248 R CA 2.098 57.457 56.100 -1.236 0.000 0.963 248 R CB -0.134 29.355 30.300 -1.351 0.000 0.858 248 R HN 0.028 nan 8.270 nan 0.000 0.435 249 E N 0.340 120.340 120.200 -0.333 0.000 2.152 249 E HA -0.099 4.251 4.350 0.002 0.000 0.192 249 E C 1.798 178.346 176.600 -0.086 0.000 0.983 249 E CA 0.984 57.281 56.400 -0.171 0.000 0.818 249 E CB -0.042 29.582 29.700 -0.126 0.000 0.758 249 E HN 0.391 nan 8.360 nan 0.000 0.467 250 I N 0.382 120.925 120.570 -0.044 0.000 2.252 250 I HA -0.223 3.948 4.170 0.002 0.000 0.245 250 I C 2.319 178.469 176.117 0.055 0.000 1.102 250 I CA 0.699 62.020 61.300 0.035 0.000 1.385 250 I CB -0.150 37.906 38.000 0.092 0.000 1.064 250 I HN 0.126 nan 8.210 nan 0.000 0.414 251 L N 0.879 122.137 121.223 0.059 0.000 2.017 251 L HA -0.250 4.091 4.340 0.002 0.000 0.208 251 L C 2.486 179.353 176.870 -0.005 0.000 1.073 251 L CA 1.785 56.665 54.840 0.067 0.000 0.745 251 L CB -0.262 41.854 42.059 0.096 0.000 0.894 251 L HN 0.206 nan 8.230 nan 0.000 0.432 252 E N -0.416 119.747 120.200 -0.061 0.000 2.085 252 E HA -0.306 4.045 4.350 0.002 0.000 0.194 252 E C 2.248 178.830 176.600 -0.029 0.000 0.994 252 E CA 1.486 57.848 56.400 -0.063 0.000 0.801 252 E CB -0.206 29.441 29.700 -0.089 0.000 0.743 252 E HN 0.419 nan 8.360 nan 0.000 0.453 253 R N 0.913 121.404 120.500 -0.015 0.000 2.083 253 R HA -0.194 4.147 4.340 0.002 0.000 0.237 253 R C 1.598 177.909 176.300 0.018 0.000 1.137 253 R CA 1.903 58.006 56.100 0.005 0.000 0.951 253 R CB -0.052 30.257 30.300 0.015 0.000 0.851 253 R HN 0.103 nan 8.270 nan 0.000 0.434 254 D N -0.182 120.235 120.400 0.029 0.000 2.104 254 D HA -0.149 4.492 4.640 0.002 0.000 0.194 254 D C 1.936 178.239 176.300 0.006 0.000 0.994 254 D CA 1.423 55.439 54.000 0.027 0.000 0.830 254 D CB -0.202 40.630 40.800 0.054 0.000 0.959 254 D HN 0.105 nan 8.370 nan 0.000 0.452 255 V N 0.730 120.641 119.914 -0.004 0.000 2.307 255 V HA -0.203 3.918 4.120 0.002 0.000 0.245 255 V C 2.573 178.668 176.094 0.003 0.000 1.045 255 V CA 1.660 63.950 62.300 -0.017 0.000 1.024 255 V CB -0.433 31.367 31.823 -0.038 0.000 0.651 255 V HN 0.128 nan 8.190 nan 0.000 0.449 256 R N 0.319 120.822 120.500 0.004 0.000 2.081 256 R HA -0.189 4.152 4.340 0.002 0.000 0.235 256 R C 2.195 178.521 176.300 0.043 0.000 1.131 256 R CA 2.044 58.154 56.100 0.016 0.000 0.960 256 R CB -0.266 30.038 30.300 0.007 0.000 0.856 256 R HN 0.509 nan 8.270 nan 0.000 0.436 257 N N 0.636 119.362 118.700 0.044 0.000 2.142 257 N HA -0.160 4.580 4.740 0.002 0.000 0.186 257 N C 1.646 177.221 175.510 0.109 0.000 1.023 257 N CA 1.069 54.157 53.050 0.063 0.000 0.852 257 N CB -0.262 38.251 38.487 0.043 0.000 0.998 257 N HN 0.206 nan 8.380 nan 0.000 0.424 258 I N 1.162 121.793 120.570 0.101 0.000 2.315 258 I HA -0.061 4.110 4.170 0.002 0.000 0.248 258 I C 1.883 178.193 176.117 0.322 0.000 1.117 258 I CA 0.728 62.147 61.300 0.198 0.000 1.404 258 I CB -0.122 37.952 38.000 0.123 0.000 1.071 258 I HN 0.056 nan 8.210 nan 0.000 0.419 259 I N -0.426 120.248 120.570 0.173 0.000 2.252 259 I HA -0.291 3.880 4.170 0.002 0.000 0.245 259 I C 2.215 178.445 176.117 0.187 0.000 1.102 259 I CA 1.584 62.977 61.300 0.156 0.000 1.385 259 I CB -0.714 37.318 38.000 0.053 0.000 1.064 259 I HN 0.178 nan 8.210 nan 0.000 0.414 260 T N 0.068 114.708 114.554 0.143 0.000 2.788 260 T HA -0.258 4.093 4.350 0.002 0.000 0.268 260 T C 1.751 176.521 174.700 0.117 0.000 1.044 260 T CA 1.518 63.683 62.100 0.108 0.000 1.139 260 T CB -0.462 68.453 68.868 0.078 0.000 0.867 260 T HN 0.371 nan 8.240 nan 0.000 0.454 261 Y N 0.989 121.329 120.300 0.067 0.000 2.128 261 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 261 Y C 1.840 177.732 175.900 -0.013 0.000 1.154 261 Y CA 1.083 59.176 58.100 -0.011 0.000 1.149 261 Y CB -0.655 37.764 38.460 -0.069 0.000 0.976 261 Y HN 0.196 nan 8.280 nan 0.000 0.505 262 F N -0.625 119.313 119.950 -0.020 0.000 2.186 262 F HA -0.173 4.355 4.527 0.002 0.000 0.299 262 F C 2.978 178.756 175.800 -0.036 0.000 1.090 262 F CA 1.686 59.688 58.000 0.003 0.000 1.307 262 F CB -0.852 38.218 39.000 0.117 0.000 1.019 262 F HN 0.125 nan 8.300 nan 0.000 0.489 263 S N 0.235 116.012 115.700 0.128 0.000 2.348 263 S HA -0.202 4.269 4.470 0.002 0.000 0.221 263 S C 2.248 176.818 174.600 -0.050 0.000 1.033 263 S CA 1.443 59.672 58.200 0.048 0.000 1.010 263 S CB -0.157 63.068 63.200 0.041 0.000 0.891 263 S HN 0.305 nan 8.310 nan 0.000 0.442 264 R N -0.200 120.227 120.500 -0.122 0.000 2.081 264 R HA -0.018 4.323 4.340 0.002 0.000 0.235 264 R C 2.458 178.585 176.300 -0.288 0.000 1.131 264 R CA 1.926 57.924 56.100 -0.171 0.000 0.960 264 R CB -0.697 29.512 30.300 -0.152 0.000 0.856 264 R HN 0.421 nan 8.270 nan 0.000 0.436 265 T N -0.859 113.388 114.554 -0.513 0.000 2.937 265 T HA -0.025 4.326 4.350 0.002 0.000 0.260 265 T C 0.761 175.003 174.700 -0.764 0.000 1.051 265 T CA 1.067 62.704 62.100 -0.772 0.000 1.141 265 T CB 0.016 68.086 68.868 -1.330 0.000 0.879 265 T HN 0.249 nan 8.240 nan 0.000 0.459 266 Y N -0.146 120.041 120.300 -0.189 0.000 2.471 266 Y HA 0.378 4.929 4.550 0.002 0.000 0.249 266 Y C 0.530 176.412 175.900 -0.030 0.000 1.116 266 Y CA -0.774 57.282 58.100 -0.074 0.000 1.240 266 Y CB 0.597 39.062 38.460 0.009 0.000 1.251 266 Y HN -0.172 nan 8.280 nan 0.000 0.527 267 R N 0.391 120.932 120.500 0.069 0.000 3.641 267 R HA -0.153 4.188 4.340 0.002 0.000 0.286 267 R C -0.106 176.245 176.300 0.084 0.000 1.153 267 R CA 0.992 57.125 56.100 0.054 0.000 0.775 267 R CB -3.138 27.178 30.300 0.027 0.000 1.215 267 R HN 0.479 nan 8.270 nan 0.000 0.474 268 T N -1.548 113.088 114.554 0.138 0.000 2.932 268 T HA 0.313 4.664 4.350 0.002 0.000 0.312 268 T C 0.390 175.123 174.700 0.055 0.000 1.071 268 T CA -0.452 61.708 62.100 0.100 0.000 1.128 268 T CB 1.534 70.480 68.868 0.130 0.000 0.984 268 T HN 0.209 nan 8.240 nan 0.000 0.549 269 E N 1.407 121.621 120.200 0.023 0.000 2.073 269 E HA 0.432 4.783 4.350 0.002 0.000 0.269 269 E C -0.615 175.980 176.600 -0.008 0.000 0.917 269 E CA -0.724 55.682 56.400 0.009 0.000 0.757 269 E CB 1.207 30.909 29.700 0.003 0.000 1.111 269 E HN 0.516 nan 8.360 nan 0.000 0.410 270 K N 2.545 122.941 120.400 -0.007 0.000 2.565 270 K HA 0.159 4.480 4.320 0.002 0.000 0.249 270 K C -1.662 174.928 176.600 -0.016 0.000 0.958 270 K CA -0.683 55.590 56.287 -0.024 0.000 0.806 270 K CB 1.383 33.857 32.500 -0.044 0.000 1.194 270 K HN 0.295 nan 8.250 nan 0.000 0.434 271 D N 4.216 124.604 120.400 -0.021 0.000 2.343 271 D HA 0.121 4.761 4.640 0.002 0.000 0.255 271 D C 0.970 177.258 176.300 -0.021 0.000 1.187 271 D CA 0.026 54.016 54.000 -0.017 0.000 0.875 271 D CB 0.630 41.419 40.800 -0.017 0.000 1.136 271 D HN 0.566 nan 8.370 nan 0.000 0.469 272 I N 3.447 124.008 120.570 -0.016 0.000 2.179 272 I HA -0.219 3.952 4.170 0.002 0.000 0.242 272 I C 2.346 178.447 176.117 -0.027 0.000 1.088 272 I CA 0.577 61.866 61.300 -0.018 0.000 1.357 272 I CB -0.378 37.616 38.000 -0.010 0.000 1.051 272 I HN 0.622 nan 8.210 nan 0.000 0.409 273 N N 0.712 119.397 118.700 -0.024 0.000 2.061 273 N HA -0.196 4.545 4.740 0.002 0.000 0.193 273 N C 1.920 177.413 175.510 -0.029 0.000 1.030 273 N CA 2.008 55.041 53.050 -0.028 0.000 0.856 273 N CB 0.088 38.561 38.487 -0.023 0.000 1.023 273 N HN 0.227 nan 8.380 nan 0.000 0.424 274 S N 0.435 116.119 115.700 -0.025 0.000 2.383 274 S HA -0.028 4.443 4.470 0.002 0.000 0.227 274 S C 2.082 176.664 174.600 -0.031 0.000 1.026 274 S CA 0.987 59.172 58.200 -0.025 0.000 0.981 274 S CB -0.255 62.932 63.200 -0.022 0.000 0.818 274 S HN 0.562 nan 8.310 nan 0.000 0.472 275 A N 1.449 124.247 122.820 -0.037 0.000 1.902 275 A HA -0.026 4.295 4.320 0.002 0.000 0.217 275 A C 2.060 179.612 177.584 -0.054 0.000 1.181 275 A CA 1.122 53.131 52.037 -0.048 0.000 0.623 275 A CB -0.652 18.316 19.000 -0.053 0.000 0.818 275 A HN 0.472 nan 8.150 nan 0.000 0.443 276 I N -0.129 120.408 120.570 -0.055 0.000 2.179 276 I HA -0.230 3.941 4.170 0.002 0.000 0.242 276 I C 1.825 177.901 176.117 -0.069 0.000 1.088 276 I CA 1.511 62.768 61.300 -0.071 0.000 1.357 276 I CB -0.407 37.552 38.000 -0.069 0.000 1.051 276 I HN 0.242 nan 8.210 nan 0.000 0.409 277 D N 0.334 120.707 120.400 -0.046 0.000 2.144 277 D HA -0.190 4.451 4.640 0.002 0.000 0.199 277 D C 2.170 178.462 176.300 -0.013 0.000 0.984 277 D CA 0.977 54.960 54.000 -0.029 0.000 0.834 277 D CB -0.281 40.508 40.800 -0.019 0.000 0.955 277 D HN 0.232 nan 8.370 nan 0.000 0.465 278 R N 0.385 120.876 120.500 -0.016 0.000 2.073 278 R HA -0.070 4.271 4.340 0.002 0.000 0.234 278 R C 2.399 178.709 176.300 0.017 0.000 1.134 278 R CA 0.878 56.980 56.100 0.002 0.000 0.952 278 R CB -0.273 30.021 30.300 -0.010 0.000 0.850 278 R HN 0.134 nan 8.270 nan 0.000 0.433 279 I N 0.665 121.220 120.570 -0.025 0.000 2.179 279 I HA -0.306 3.865 4.170 0.002 0.000 0.242 279 I C 2.075 178.169 176.117 -0.039 0.000 1.088 279 I CA 1.272 62.546 61.300 -0.044 0.000 1.357 279 I CB -0.134 37.791 38.000 -0.126 0.000 1.051 279 I HN 0.241 nan 8.210 nan 0.000 0.409 280 L N 0.083 121.243 121.223 -0.104 0.000 2.376 280 L HA -0.124 4.217 4.340 0.002 0.000 0.219 280 L C 1.336 178.297 176.870 0.152 0.000 1.133 280 L CA 0.218 54.999 54.840 -0.099 0.000 0.816 280 L CB -0.437 41.570 42.059 -0.088 0.000 0.933 280 L HN 0.393 nan 8.230 nan 0.000 0.449 281 Q N 0.000 119.880 119.800 0.133 0.000 2.315 281 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 281 Q CA 0.000 55.885 55.803 0.137 0.000 1.022 281 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 281 Q HN 0.000 nan 8.270 nan 0.000 0.481