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 2zx7_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.190 176.300 -0.183 0.000 0.893 7 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 7 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 8 Y N 1.563 121.857 120.300 -0.010 0.000 2.309 8 Y HA 0.318 4.870 4.550 0.002 0.000 0.327 8 Y C 1.090 176.966 175.900 -0.042 0.000 1.172 8 Y CA 0.227 58.315 58.100 -0.020 0.000 1.280 8 Y CB 0.911 39.384 38.460 0.021 0.000 1.234 8 Y HN 0.080 nan 8.280 nan 0.000 0.512 9 K N 4.012 124.451 120.400 0.065 0.000 2.139 9 K HA 0.328 4.650 4.320 0.002 0.000 0.243 9 K C -2.504 174.021 176.600 -0.125 0.000 0.983 9 K CA -2.012 54.256 56.287 -0.032 0.000 0.890 9 K CB 0.923 33.386 32.500 -0.060 0.000 1.090 9 K HN 0.308 nan 8.250 nan 0.000 0.445 10 P HA 0.039 nan 4.420 nan 0.000 0.226 10 P C -1.600 175.314 177.300 -0.642 0.000 1.783 10 P CA 0.107 62.877 63.100 -0.550 0.000 0.980 10 P CB -0.737 30.461 31.700 -0.837 0.000 1.967 11 D N -2.170 117.920 120.400 -0.516 0.000 2.654 11 D HA 0.165 4.806 4.640 0.002 0.000 0.231 11 D C 0.358 176.413 176.300 -0.408 0.000 1.239 11 D CA -0.890 52.755 54.000 -0.591 0.000 0.790 11 D CB 0.083 40.683 40.800 -0.334 0.000 1.480 11 D HN -0.087 nan 8.370 nan 0.000 0.442 12 W N 0.368 121.620 121.300 -0.081 0.000 2.342 12 W HA -0.076 4.585 4.660 0.002 0.000 0.297 12 W C 2.123 178.614 176.519 -0.047 0.000 1.213 12 W CA 0.964 58.278 57.345 -0.053 0.000 1.251 12 W CB -0.098 29.351 29.460 -0.019 0.000 1.136 12 W HN 0.666 nan 8.180 nan 0.000 0.526 13 E N 0.382 120.673 120.200 0.152 0.000 2.106 13 E HA -0.219 4.133 4.350 0.002 0.000 0.192 13 E C 2.312 178.938 176.600 0.044 0.000 0.984 13 E CA 1.582 58.034 56.400 0.086 0.000 0.806 13 E CB -0.266 29.467 29.700 0.055 0.000 0.750 13 E HN 0.106 nan 8.360 nan 0.000 0.458 14 S N -0.212 115.496 115.700 0.012 0.000 2.395 14 S HA -0.018 4.453 4.470 0.002 0.000 0.225 14 S C 1.955 176.598 174.600 0.071 0.000 1.027 14 S CA 0.492 58.705 58.200 0.021 0.000 0.965 14 S CB -0.199 62.997 63.200 -0.006 0.000 0.812 14 S HN 0.347 nan 8.310 nan 0.000 0.482 15 L N 1.267 122.491 121.223 0.001 0.000 2.191 15 L HA 0.010 4.351 4.340 0.002 0.000 0.212 15 L C 2.704 179.439 176.870 -0.224 0.000 1.103 15 L CA 1.088 55.839 54.840 -0.149 0.000 0.769 15 L CB -0.465 41.430 42.059 -0.273 0.000 0.908 15 L HN 0.285 nan 8.230 nan 0.000 0.438 16 R N 1.120 121.607 120.500 -0.021 0.000 2.139 16 R HA -0.210 4.131 4.340 0.002 0.000 0.243 16 R C 1.896 178.218 176.300 0.037 0.000 1.145 16 R CA 1.544 57.674 56.100 0.049 0.000 0.976 16 R CB -0.361 29.970 30.300 0.051 0.000 0.866 16 R HN 0.407 nan 8.270 nan 0.000 0.449 17 E N -0.473 119.761 120.200 0.058 0.000 2.160 17 E HA -0.201 4.151 4.350 0.002 0.000 0.195 17 E C 0.143 176.803 176.600 0.100 0.000 0.991 17 E CA 0.794 57.241 56.400 0.079 0.000 0.810 17 E CB -0.307 29.452 29.700 0.098 0.000 0.742 17 E HN 0.448 nan 8.360 nan 0.000 0.466 18 H N 1.295 120.342 119.070 -0.037 0.000 2.742 18 H HA 0.081 4.638 4.556 0.003 0.000 0.302 18 H C -0.395 174.813 175.328 -0.200 0.000 1.069 18 H CA 0.443 56.334 56.048 -0.261 0.000 1.446 18 H CB 0.457 29.614 29.762 -1.007 0.000 1.462 18 H HN -0.006 nan 8.280 nan 0.000 0.499 19 T N 0.998 115.207 114.554 -0.575 0.000 2.926 19 T HA 0.202 4.554 4.350 0.002 0.000 0.289 19 T C 0.136 174.560 174.700 -0.460 0.000 1.054 19 T CA -0.968 60.918 62.100 -0.357 0.000 1.015 19 T CB 1.504 70.259 68.868 -0.189 0.000 1.167 19 T HN 0.375 nan 8.240 nan 0.000 0.526 20 V N 4.016 123.807 119.914 -0.206 0.000 2.625 20 V HA 0.181 4.303 4.120 0.002 0.000 0.305 20 V C -1.823 174.127 176.094 -0.240 0.000 1.055 20 V CA -1.050 61.147 62.300 -0.171 0.000 1.209 20 V CB -0.168 31.642 31.823 -0.023 0.000 0.877 20 V HN 0.824 nan 8.190 nan 0.000 0.489 21 P HA 0.090 nan 4.420 nan 0.000 0.271 21 P C 0.359 177.499 177.300 -0.267 0.000 1.218 21 P CA -0.279 62.666 63.100 -0.257 0.000 0.780 21 P CB 0.779 32.380 31.700 -0.164 0.000 0.901 22 K N 2.869 123.214 120.400 -0.092 0.000 2.074 22 K HA -0.150 4.172 4.320 0.002 0.000 0.209 22 K C 1.932 178.542 176.600 0.017 0.000 1.048 22 K CA 1.906 58.185 56.287 -0.013 0.000 0.926 22 K CB -0.402 32.134 32.500 0.059 0.000 0.713 22 K HN 0.657 nan 8.250 nan 0.000 0.444 23 W N 0.083 121.433 121.300 0.084 0.000 2.363 23 W HA -0.227 4.434 4.660 0.002 0.000 0.296 23 W C 1.581 178.158 176.519 0.097 0.000 1.212 23 W CA 0.421 57.819 57.345 0.087 0.000 1.260 23 W CB -1.023 28.491 29.460 0.090 0.000 1.131 23 W HN 0.058 nan 8.180 nan 0.000 0.530 24 F N 2.857 121.986 119.950 -1.368 0.000 2.146 24 F HA -0.178 4.351 4.527 0.002 0.000 0.298 24 F C 2.365 177.828 175.800 -0.562 0.000 1.096 24 F CA 2.467 59.601 58.000 -1.443 0.000 1.275 24 F CB -0.732 37.215 39.000 -1.756 0.000 1.008 24 F HN -0.215 nan 8.300 nan 0.000 0.480 25 D N 0.387 120.676 120.400 -0.184 0.000 2.144 25 D HA -0.179 4.462 4.640 0.002 0.000 0.199 25 D C 1.901 178.145 176.300 -0.092 0.000 0.984 25 D CA 1.409 55.349 54.000 -0.101 0.000 0.834 25 D CB -0.126 40.668 40.800 -0.011 0.000 0.955 25 D HN 0.320 nan 8.370 nan 0.000 0.465 26 K N -0.394 119.994 120.400 -0.020 0.000 2.365 26 K HA 0.168 4.490 4.320 0.002 0.000 0.197 26 K C 1.956 178.631 176.600 0.126 0.000 1.042 26 K CA 0.559 56.888 56.287 0.071 0.000 0.987 26 K CB 0.229 32.802 32.500 0.121 0.000 0.779 26 K HN 0.056 nan 8.250 nan 0.000 0.484 27 A N 1.599 124.474 122.820 0.091 0.000 1.929 27 A HA -0.169 4.152 4.320 0.002 0.000 0.216 27 A C 0.898 178.637 177.584 0.258 0.000 1.176 27 A CA 1.342 53.512 52.037 0.223 0.000 0.628 27 A CB 0.006 19.207 19.000 0.335 0.000 0.816 27 A HN 0.155 nan 8.150 nan 0.000 0.444 28 K N -3.495 116.938 120.400 0.055 0.000 3.870 28 K HA -0.250 4.071 4.320 0.002 0.000 0.370 28 K C 0.104 176.792 176.600 0.146 0.000 0.607 28 K CA 2.176 58.490 56.287 0.045 0.000 1.617 28 K CB -1.869 30.676 32.500 0.075 0.000 1.221 28 K HN 0.727 nan 8.250 nan 0.000 0.485 29 F N -0.193 119.780 119.950 0.039 0.000 2.574 29 F HA 0.548 5.076 4.527 0.003 0.000 0.313 29 F C 0.039 175.665 175.800 -0.291 0.000 1.130 29 F CA -0.211 57.739 58.000 -0.084 0.000 0.936 29 F CB 2.194 41.204 39.000 0.016 0.000 1.219 29 F HN 0.059 nan 8.300 nan 0.000 0.445 30 G N 5.708 113.962 108.800 -0.910 0.000 2.642 30 G HA2 0.611 4.572 3.960 0.002 0.000 0.293 30 G HA3 0.611 4.572 3.960 0.002 0.000 0.293 30 G C -1.943 172.294 174.900 -1.105 0.000 1.341 30 G CA -0.801 43.327 45.100 -1.621 0.000 0.916 30 G HN 0.481 nan 8.290 nan 0.000 0.474 31 I N 1.165 121.187 120.570 -0.914 0.000 2.362 31 I HA 0.357 4.529 4.170 0.002 0.000 0.289 31 I C -0.825 175.065 176.117 -0.378 0.000 0.994 31 I CA -0.776 60.133 61.300 -0.651 0.000 1.158 31 I CB 1.335 38.761 38.000 -0.957 0.000 1.315 31 I HN 0.202 nan 8.210 nan 0.000 0.451 32 F N 6.979 126.730 119.950 -0.332 0.000 2.375 32 F HA 0.494 5.022 4.527 0.002 0.000 0.333 32 F C 0.338 176.047 175.800 -0.151 0.000 1.104 32 F CA -1.121 56.756 58.000 -0.204 0.000 1.149 32 F CB 0.936 39.885 39.000 -0.084 0.000 1.190 32 F HN 0.193 nan 8.300 nan 0.000 0.533 33 I N 4.941 125.585 120.570 0.123 0.000 2.476 33 I HA 0.121 4.292 4.170 0.002 0.000 0.281 33 I C -1.248 174.857 176.117 -0.020 0.000 1.040 33 I CA -0.660 60.660 61.300 0.034 0.000 1.094 33 I CB 1.308 39.363 38.000 0.092 0.000 1.219 33 I HN 0.396 nan 8.210 nan 0.000 0.450 34 H N 5.057 124.044 119.070 -0.138 0.000 2.741 34 H HA 0.284 4.842 4.556 0.003 0.000 0.282 34 H C -1.265 174.218 175.328 0.258 0.000 1.122 34 H CA -0.087 55.889 56.048 -0.119 0.000 1.293 34 H CB 0.498 30.071 29.762 -0.316 0.000 1.415 34 H HN 0.502 nan 8.280 nan 0.000 0.472 35 W N 3.564 124.918 121.300 0.091 0.000 2.781 35 W HA 0.607 5.271 4.660 0.006 0.000 0.333 35 W C -0.469 175.842 176.519 -0.347 0.000 1.047 35 W CA -0.692 56.651 57.345 -0.002 0.000 1.236 35 W CB 1.551 31.108 29.460 0.162 0.000 1.394 35 W HN 0.669 nan 8.180 nan 0.000 0.466 36 G N 3.708 111.830 108.800 -1.131 0.000 2.489 36 G HA2 0.192 4.153 3.960 0.002 0.000 0.305 36 G HA3 0.192 4.153 3.960 0.002 0.000 0.305 36 G C 0.313 173.947 174.900 -2.110 0.000 1.311 36 G CA -0.198 43.926 45.100 -1.625 0.000 0.813 36 G HN 0.978 nan 8.290 nan 0.000 0.480 37 I N -1.121 118.445 120.570 -1.673 0.000 2.657 37 I HA -0.096 4.075 4.170 0.002 0.000 0.261 37 I C 2.114 177.702 176.117 -0.883 0.000 1.212 37 I CA 1.695 62.225 61.300 -1.283 0.000 1.453 37 I CB -0.453 36.974 38.000 -0.955 0.000 1.092 37 I HN 0.538 nan 8.210 nan 0.000 0.452 38 Y N 0.668 120.721 120.300 -0.411 0.000 2.439 38 Y HA 0.133 4.685 4.550 0.003 0.000 0.292 38 Y C 2.400 178.115 175.900 -0.308 0.000 1.130 38 Y CA 0.527 58.466 58.100 -0.268 0.000 1.254 38 Y CB -1.493 36.983 38.460 0.027 0.000 1.000 38 Y HN 0.071 nan 8.280 nan 0.000 0.554 39 S N 0.443 115.923 115.700 -0.367 0.000 2.419 39 S HA -0.148 4.323 4.470 0.002 0.000 0.233 39 S C 2.105 176.690 174.600 -0.024 0.000 1.016 39 S CA 1.250 59.438 58.200 -0.020 0.000 0.974 39 S CB -0.641 62.557 63.200 -0.003 0.000 0.786 39 S HN 0.380 nan 8.310 nan 0.000 0.492 40 V N 3.128 122.865 119.914 -0.295 0.000 2.237 40 V HA -0.125 3.997 4.120 0.002 0.000 0.245 40 V C -0.268 175.663 176.094 -0.271 0.000 1.046 40 V CA 1.788 63.947 62.300 -0.236 0.000 1.007 40 V CB -1.761 29.862 31.823 -0.334 0.000 0.638 40 V HN 0.384 nan 8.190 nan 0.000 0.445 41 P HA -0.059 nan 4.420 nan 0.000 0.219 41 P C 1.187 178.488 177.300 0.003 0.000 1.150 41 P CA 1.668 64.537 63.100 -0.384 0.000 0.814 41 P CB -0.321 30.753 31.700 -1.045 0.000 0.787 42 G N 0.200 108.974 108.800 -0.043 0.000 2.395 42 G HA2 -0.210 3.752 3.960 0.002 0.000 0.292 42 G HA3 -0.210 3.752 3.960 0.002 0.000 0.292 42 G C -0.705 174.179 174.900 -0.026 0.000 0.953 42 G CA 0.262 45.383 45.100 0.034 0.000 1.207 42 G HN 0.454 nan 8.290 nan 0.000 0.503 43 W N 0.168 121.401 121.300 -0.112 0.000 3.274 43 W HA 0.677 5.338 4.660 0.002 0.000 0.327 43 W C -0.387 176.089 176.519 -0.071 0.000 1.172 43 W CA -0.080 57.160 57.345 -0.175 0.000 1.217 43 W CB 1.546 30.814 29.460 -0.319 0.000 1.376 43 W HN 0.894 nan 8.180 nan 0.000 0.507 44 A N 1.950 124.270 122.820 -0.834 0.000 2.610 44 A HA 0.645 4.966 4.320 0.002 0.000 0.291 44 A C -0.598 176.279 177.584 -1.178 0.000 1.086 44 A CA -0.570 51.008 52.037 -0.764 0.000 0.677 44 A CB 1.074 19.903 19.000 -0.285 0.000 1.278 44 A HN 0.705 nan 8.150 nan 0.000 0.414 45 T N 0.808 114.891 114.554 -0.785 0.000 2.727 45 T HA 0.532 4.883 4.350 0.002 0.000 0.295 45 T C -2.283 172.119 174.700 -0.496 0.000 0.915 45 T CA -1.452 60.294 62.100 -0.589 0.000 1.066 45 T CB 0.641 69.321 68.868 -0.313 0.000 0.891 45 T HN 0.372 nan 8.240 nan 0.000 0.516 46 P HA 0.140 nan 4.420 nan 0.000 0.226 46 P C 0.844 177.959 177.300 -0.308 0.000 1.783 46 P CA -0.322 62.488 63.100 -0.483 0.000 0.980 46 P CB -0.177 31.037 31.700 -0.810 0.000 1.967 47 T N -0.300 114.077 114.554 -0.296 0.000 2.720 47 T HA 0.056 4.407 4.350 0.002 0.000 0.268 47 T C 1.145 175.771 174.700 -0.124 0.000 1.037 47 T CA 1.782 63.758 62.100 -0.206 0.000 1.144 47 T CB -0.286 68.423 68.868 -0.264 0.000 0.864 47 T HN 0.552 nan 8.240 nan 0.000 0.444 48 G N -0.247 108.473 108.800 -0.133 0.000 2.324 48 G HA2 0.364 4.326 3.960 0.002 0.000 0.293 48 G HA3 0.364 4.326 3.960 0.002 0.000 0.293 48 G C -2.085 172.798 174.900 -0.029 0.000 1.297 48 G CA -1.030 44.047 45.100 -0.039 0.000 0.853 48 G HN 0.205 nan 8.290 nan 0.000 0.535 49 E N -0.384 119.833 120.200 0.028 0.000 2.331 49 E HA 0.412 4.763 4.350 0.002 0.000 0.272 49 E C -0.055 176.582 176.600 0.062 0.000 1.036 49 E CA -0.678 55.707 56.400 -0.025 0.000 0.864 49 E CB 2.126 31.953 29.700 0.211 0.000 1.035 49 E HN 0.457 nan 8.360 nan 0.000 0.408 50 L N 2.197 123.354 121.223 -0.111 0.000 2.540 50 L HA 0.158 4.499 4.340 0.002 0.000 0.276 50 L C 1.103 178.001 176.870 0.048 0.000 1.212 50 L CA 1.831 56.550 54.840 -0.203 0.000 0.893 50 L CB 0.021 41.968 42.059 -0.188 0.000 1.138 50 L HN 0.816 nan 8.230 nan 0.000 0.491 51 G N 3.053 111.802 108.800 -0.085 0.000 2.232 51 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 51 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 51 G C 1.019 175.901 174.900 -0.029 0.000 0.996 51 G CA 0.278 45.392 45.100 0.022 0.000 0.626 51 G HN 0.564 nan 8.290 nan 0.000 0.509 52 K N -0.230 120.163 120.400 -0.011 0.000 2.399 52 K HA 0.391 4.712 4.320 0.002 0.000 0.196 52 K C 0.874 177.471 176.600 -0.005 0.000 1.103 52 K CA 0.379 56.638 56.287 -0.046 0.000 0.986 52 K CB 1.188 33.661 32.500 -0.046 0.000 0.952 52 K HN 0.322 nan 8.250 nan 0.000 0.541 53 V N 5.505 125.446 119.914 0.044 0.000 2.498 53 V HA 0.151 4.272 4.120 0.002 0.000 0.279 53 V C -2.205 173.923 176.094 0.057 0.000 1.048 53 V CA -1.675 60.682 62.300 0.095 0.000 0.967 53 V CB 1.056 33.051 31.823 0.287 0.000 0.988 53 V HN 0.101 nan 8.190 nan 0.000 0.473 54 P HA 0.114 nan 4.420 nan 0.000 0.267 54 P C 0.553 177.907 177.300 0.089 0.000 1.209 54 P CA -0.309 62.821 63.100 0.049 0.000 0.763 54 P CB 0.667 32.398 31.700 0.052 0.000 0.816 55 M N 2.075 121.705 119.600 0.050 0.000 2.629 55 M HA -0.101 4.381 4.480 0.002 0.000 0.257 55 M C 0.471 176.932 176.300 0.268 0.000 1.071 55 M CA 1.314 56.661 55.300 0.079 0.000 1.077 55 M CB -1.563 31.051 32.600 0.024 0.000 1.423 55 M HN 0.334 nan 8.290 nan 0.000 0.508 56 D N -0.343 120.223 120.400 0.277 0.000 2.323 56 D HA 0.086 4.727 4.640 0.002 0.000 0.209 56 D C 1.730 178.270 176.300 0.400 0.000 0.973 56 D CA 0.960 55.208 54.000 0.413 0.000 0.874 56 D CB 0.202 41.145 40.800 0.239 0.000 0.930 56 D HN 0.369 nan 8.370 nan 0.000 0.521 57 A N -0.333 122.659 122.820 0.287 0.000 2.074 57 A HA 0.050 4.371 4.320 0.002 0.000 0.200 57 A C 1.615 179.346 177.584 0.244 0.000 1.335 57 A CA -0.434 51.758 52.037 0.257 0.000 0.922 57 A CB -0.914 18.156 19.000 0.116 0.000 0.972 57 A HN 0.340 nan 8.150 nan 0.000 0.475 58 W N 0.975 122.210 121.300 -0.107 0.000 2.277 58 W HA -0.322 4.339 4.660 0.002 0.000 0.327 58 W C 1.264 177.469 176.519 -0.523 0.000 1.284 58 W CA 2.389 59.495 57.345 -0.398 0.000 1.277 58 W CB -0.701 28.366 29.460 -0.656 0.000 1.141 58 W HN 0.377 nan 8.180 nan 0.000 0.482 59 F N -1.002 118.921 119.950 -0.046 0.000 2.502 59 F HA -0.086 4.442 4.527 0.003 0.000 0.298 59 F C 2.034 177.572 175.800 -0.436 0.000 1.111 59 F CA 1.014 58.821 58.000 -0.323 0.000 1.445 59 F CB -1.085 37.681 39.000 -0.389 0.000 1.081 59 F HN -0.241 nan 8.300 nan 0.000 0.558 60 F N -0.966 118.948 119.950 -0.060 0.000 2.416 60 F HA 0.044 4.573 4.527 0.003 0.000 0.296 60 F C 1.417 177.157 175.800 -0.099 0.000 1.099 60 F CA 0.674 58.635 58.000 -0.065 0.000 1.427 60 F CB -0.018 38.952 39.000 -0.049 0.000 1.079 60 F HN -0.158 nan 8.300 nan 0.000 0.536 61 Q N 0.633 120.413 119.800 -0.034 0.000 2.506 61 Q HA 0.115 4.456 4.340 0.002 0.000 0.380 61 Q C -0.844 174.905 176.000 -0.418 0.000 0.867 61 Q CA -0.241 55.475 55.803 -0.145 0.000 1.093 61 Q CB 0.242 28.913 28.738 -0.111 0.000 1.388 61 Q HN 0.089 nan 8.270 nan 0.000 0.400 62 N N 3.188 121.589 118.700 -0.497 0.000 2.438 62 N HA 0.021 4.763 4.740 0.002 0.000 0.267 62 N C -1.486 173.625 175.510 -0.666 0.000 1.222 62 N CA -0.968 51.577 53.050 -0.843 0.000 0.930 62 N CB 1.129 39.289 38.487 -0.545 0.000 1.083 62 N HN 0.145 nan 8.380 nan 0.000 0.476 63 P HA -0.037 nan 4.420 nan 0.000 0.231 63 P C -0.303 176.906 177.300 -0.152 0.000 1.168 63 P CA 0.586 63.373 63.100 -0.522 0.000 0.779 63 P CB 0.172 31.534 31.700 -0.564 0.000 0.844 64 Y N 1.064 121.172 120.300 -0.319 0.000 2.585 64 Y HA 0.322 4.874 4.550 0.002 0.000 0.354 64 Y C 1.980 177.912 175.900 0.053 0.000 1.024 64 Y CA -1.479 56.606 58.100 -0.025 0.000 1.321 64 Y CB -0.405 38.156 38.460 0.169 0.000 1.151 64 Y HN -0.017 nan 8.280 nan 0.000 0.525 65 A N 3.134 126.027 122.820 0.122 0.000 2.070 65 A HA -0.162 4.159 4.320 0.002 0.000 0.220 65 A C 1.939 179.622 177.584 0.164 0.000 1.159 65 A CA 1.416 53.536 52.037 0.139 0.000 0.656 65 A CB -0.294 18.730 19.000 0.041 0.000 0.800 65 A HN 0.696 nan 8.150 nan 0.000 0.453 66 E N -1.499 118.678 120.200 -0.038 0.000 2.516 66 E HA -0.160 4.191 4.350 0.002 0.000 0.199 66 E C 0.506 177.121 176.600 0.024 0.000 1.069 66 E CA 0.257 56.329 56.400 -0.546 0.000 0.876 66 E CB -0.445 28.436 29.700 -1.365 0.000 0.843 66 E HN 0.777 nan 8.360 nan 0.000 0.530 67 W N 0.498 121.935 121.300 0.229 0.000 3.325 67 W HA 0.236 4.899 4.660 0.005 0.000 0.370 67 W C 1.384 178.076 176.519 0.288 0.000 1.169 67 W CA -0.902 56.709 57.345 0.445 0.000 1.874 67 W CB -0.604 29.111 29.460 0.425 0.000 1.076 67 W HN 0.109 nan 8.180 nan 0.000 0.684 68 Y N 1.380 121.866 120.300 0.309 0.000 2.069 68 Y HA -0.377 4.175 4.550 0.002 0.000 0.278 68 Y C 2.519 178.482 175.900 0.106 0.000 1.175 68 Y CA 2.674 60.933 58.100 0.266 0.000 1.134 68 Y CB -0.231 38.445 38.460 0.361 0.000 0.965 68 Y HN 0.082 nan 8.280 nan 0.000 0.498 69 E N -0.222 120.031 120.200 0.089 0.000 2.085 69 E HA -0.321 4.030 4.350 0.002 0.000 0.194 69 E C 2.010 178.355 176.600 -0.426 0.000 0.994 69 E CA 1.557 57.700 56.400 -0.430 0.000 0.801 69 E CB -0.359 28.673 29.700 -1.113 0.000 0.743 69 E HN 0.551 nan 8.360 nan 0.000 0.453 70 N N -0.312 118.001 118.700 -0.645 0.000 2.120 70 N HA -0.120 4.622 4.740 0.002 0.000 0.188 70 N C 1.732 177.069 175.510 -0.289 0.000 1.024 70 N CA 1.851 54.462 53.050 -0.731 0.000 0.852 70 N CB -0.024 37.970 38.487 -0.822 0.000 1.003 70 N HN -0.007 nan 8.380 nan 0.000 0.424 71 S N 0.050 115.679 115.700 -0.119 0.000 2.383 71 S HA -0.081 4.390 4.470 0.002 0.000 0.227 71 S C 1.699 176.242 174.600 -0.096 0.000 1.026 71 S CA 0.562 58.715 58.200 -0.079 0.000 0.981 71 S CB -0.421 62.765 63.200 -0.023 0.000 0.818 71 S HN 0.309 nan 8.310 nan 0.000 0.472 72 L N 2.304 123.430 121.223 -0.162 0.000 2.079 72 L HA -0.024 4.317 4.340 0.002 0.000 0.210 72 L C 2.095 179.000 176.870 0.059 0.000 1.081 72 L CA 1.690 56.492 54.840 -0.064 0.000 0.752 72 L CB -0.566 41.421 42.059 -0.119 0.000 0.896 72 L HN 0.142 nan 8.230 nan 0.000 0.433 73 R N -0.821 119.631 120.500 -0.080 0.000 2.237 73 R HA 0.065 4.406 4.340 0.002 0.000 0.219 73 R C 0.376 176.602 176.300 -0.123 0.000 1.080 73 R CA 0.369 56.410 56.100 -0.099 0.000 0.995 73 R CB -0.247 29.933 30.300 -0.201 0.000 0.875 73 R HN 0.319 nan 8.270 nan 0.000 0.462 74 I N 2.806 123.300 120.570 -0.127 0.000 2.291 74 I HA 0.050 4.222 4.170 0.002 0.000 0.292 74 I C 0.057 176.079 176.117 -0.158 0.000 1.064 74 I CA -0.384 60.833 61.300 -0.138 0.000 1.269 74 I CB 0.737 38.646 38.000 -0.151 0.000 1.418 74 I HN -0.139 nan 8.210 nan 0.000 0.485 75 K N 5.087 125.272 120.400 -0.357 0.000 2.355 75 K HA 0.078 4.400 4.320 0.002 0.000 0.270 75 K C 0.391 176.700 176.600 -0.486 0.000 1.003 75 K CA -0.125 55.644 56.287 -0.864 0.000 0.957 75 K CB 0.409 32.339 32.500 -0.950 0.000 0.939 75 K HN 0.464 nan 8.250 nan 0.000 0.482 76 E N -0.322 119.609 120.200 -0.449 0.000 2.340 76 E HA -0.176 4.175 4.350 0.002 0.000 0.240 76 E C -1.114 175.546 176.600 0.100 0.000 1.154 76 E CA 0.819 57.192 56.400 -0.044 0.000 0.717 76 E CB -1.166 28.472 29.700 -0.104 0.000 1.250 76 E HN 0.637 nan 8.360 nan 0.000 0.386 77 S N -2.102 113.718 115.700 0.201 0.000 2.568 77 S HA 0.704 5.175 4.470 0.002 0.000 0.293 77 S C -2.115 172.635 174.600 0.250 0.000 1.089 77 S CA -1.526 56.799 58.200 0.209 0.000 0.945 77 S CB 2.471 65.771 63.200 0.166 0.000 1.077 77 S HN -0.187 nan 8.310 nan 0.000 0.485 78 P HA -0.094 nan 4.420 nan 0.000 0.216 78 P C 1.405 178.845 177.300 0.234 0.000 1.153 78 P CA 1.708 64.978 63.100 0.284 0.000 0.858 78 P CB -0.228 31.681 31.700 0.348 0.000 0.789 79 T N -2.005 112.696 114.554 0.244 0.000 2.720 79 T HA -0.217 4.135 4.350 0.002 0.000 0.268 79 T C 1.405 176.095 174.700 -0.016 0.000 1.037 79 T CA 1.366 63.482 62.100 0.027 0.000 1.144 79 T CB -0.997 67.842 68.868 -0.049 0.000 0.864 79 T HN 0.230 nan 8.240 nan 0.000 0.444 80 W N 2.068 123.336 121.300 -0.053 0.000 2.358 80 W HA -0.085 4.576 4.660 0.001 0.000 0.303 80 W C 2.242 178.776 176.519 0.025 0.000 1.208 80 W CA 0.967 58.304 57.345 -0.013 0.000 1.274 80 W CB -0.109 29.349 29.460 -0.005 0.000 1.138 80 W HN 0.074 nan 8.180 nan 0.000 0.515 81 E N -0.467 119.816 120.200 0.139 0.000 2.038 81 E HA -0.307 4.045 4.350 0.002 0.000 0.195 81 E C 1.903 178.391 176.600 -0.187 0.000 1.000 81 E CA 1.887 58.278 56.400 -0.014 0.000 0.803 81 E CB -1.499 28.278 29.700 0.129 0.000 0.750 81 E HN 0.495 nan 8.360 nan 0.000 0.448 82 Y N 0.860 120.965 120.300 -0.325 0.000 2.165 82 Y HA -0.292 4.260 4.550 0.002 0.000 0.286 82 Y C 2.508 178.200 175.900 -0.347 0.000 1.155 82 Y CA 2.425 60.228 58.100 -0.494 0.000 1.164 82 Y CB -0.506 37.269 38.460 -1.142 0.000 0.978 82 Y HN 0.239 nan 8.280 nan 0.000 0.513 83 H N -0.945 117.934 119.070 -0.319 0.000 2.357 83 H HA -0.125 4.432 4.556 0.002 0.000 0.301 83 H C 2.146 177.283 175.328 -0.318 0.000 1.082 83 H CA 2.331 58.291 56.048 -0.147 0.000 1.342 83 H CB -0.380 29.418 29.762 0.061 0.000 1.389 83 H HN 0.219 nan 8.280 nan 0.000 0.511 84 V N 0.867 120.524 119.914 -0.429 0.000 2.295 84 V HA -0.231 3.890 4.120 0.002 0.000 0.246 84 V C 2.151 178.000 176.094 -0.409 0.000 1.049 84 V CA 2.213 64.232 62.300 -0.470 0.000 1.024 84 V CB -0.350 31.056 31.823 -0.694 0.000 0.648 84 V HN 0.441 nan 8.190 nan 0.000 0.447 85 K N -0.312 119.835 120.400 -0.421 0.000 2.148 85 K HA -0.094 4.228 4.320 0.002 0.000 0.204 85 K C 2.100 178.407 176.600 -0.488 0.000 1.050 85 K CA 1.736 57.799 56.287 -0.374 0.000 0.942 85 K CB -0.279 32.033 32.500 -0.314 0.000 0.724 85 K HN 0.496 nan 8.250 nan 0.000 0.446 86 T N -0.479 113.639 114.554 -0.726 0.000 2.901 86 T HA -0.005 4.346 4.350 0.002 0.000 0.252 86 T C 1.310 175.397 174.700 -1.022 0.000 1.035 86 T CA 0.922 62.451 62.100 -0.953 0.000 1.142 86 T CB -0.093 67.908 68.868 -1.446 0.000 0.869 86 T HN 0.206 nan 8.240 nan 0.000 0.442 87 Y N 0.734 120.646 120.300 -0.647 0.000 2.483 87 Y HA 0.480 5.032 4.550 0.004 0.000 0.258 87 Y C 1.352 176.965 175.900 -0.479 0.000 1.083 87 Y CA 0.068 57.740 58.100 -0.713 0.000 1.283 87 Y CB 0.845 38.514 38.460 -1.318 0.000 1.178 87 Y HN 0.385 nan 8.280 nan 0.000 0.515 88 G N 1.058 109.666 108.800 -0.320 0.000 2.697 88 G HA2 -0.222 3.740 3.960 0.002 0.000 0.686 88 G HA3 -0.222 3.740 3.960 0.002 0.000 0.686 88 G C 0.021 174.896 174.900 -0.042 0.000 1.179 88 G CA -0.153 44.856 45.100 -0.151 0.000 0.765 88 G HN 0.246 nan 8.290 nan 0.000 0.649 89 E N 0.043 120.220 120.200 -0.039 0.000 2.204 89 E HA -0.112 4.239 4.350 0.002 0.000 0.195 89 E C 1.881 178.553 176.600 0.120 0.000 0.990 89 E CA 1.672 58.092 56.400 0.033 0.000 0.821 89 E CB -0.079 29.639 29.700 0.030 0.000 0.750 89 E HN 0.563 nan 8.360 nan 0.000 0.477 90 N N -0.778 117.984 118.700 0.104 0.000 2.336 90 N HA 0.058 4.799 4.740 0.002 0.000 0.189 90 N C -0.694 174.894 175.510 0.130 0.000 1.113 90 N CA -0.233 52.875 53.050 0.098 0.000 0.858 90 N CB 0.246 38.764 38.487 0.051 0.000 0.970 90 N HN 0.071 nan 8.380 nan 0.000 0.471 91 F N 2.459 122.425 119.950 0.027 0.000 2.335 91 F HA 0.208 4.739 4.527 0.006 0.000 0.365 91 F C -0.188 175.655 175.800 0.072 0.000 1.122 91 F CA -1.243 56.751 58.000 -0.011 0.000 1.151 91 F CB 0.348 39.287 39.000 -0.102 0.000 1.282 91 F HN -0.051 nan 8.300 nan 0.000 0.513 92 E N 4.586 124.773 120.200 -0.022 0.000 2.398 92 E HA -0.044 4.308 4.350 0.002 0.000 0.263 92 E C 0.391 177.016 176.600 0.042 0.000 1.046 92 E CA -0.140 56.284 56.400 0.040 0.000 0.908 92 E CB 0.318 29.985 29.700 -0.055 0.000 0.963 92 E HN 0.727 nan 8.360 nan 0.000 0.431 93 Y N 2.175 122.543 120.300 0.114 0.000 2.151 93 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 93 Y C 1.381 177.423 175.900 0.236 0.000 1.166 93 Y CA 2.298 60.553 58.100 0.259 0.000 1.163 93 Y CB 0.021 38.650 38.460 0.283 0.000 0.974 93 Y HN 0.598 nan 8.280 nan 0.000 0.511 94 E N 0.237 120.479 120.200 0.069 0.000 2.267 94 E HA -0.203 4.149 4.350 0.002 0.000 0.197 94 E C 1.998 178.579 176.600 -0.032 0.000 0.998 94 E CA 1.296 57.755 56.400 0.097 0.000 0.830 94 E CB -0.237 29.466 29.700 0.005 0.000 0.751 94 E HN 0.435 nan 8.360 nan 0.000 0.491 95 K N -0.149 120.076 120.400 -0.292 0.000 2.283 95 K HA -0.078 4.244 4.320 0.002 0.000 0.202 95 K C 1.289 177.719 176.600 -0.283 0.000 1.048 95 K CA 0.664 56.656 56.287 -0.492 0.000 0.948 95 K CB -0.133 31.617 32.500 -1.251 0.000 0.742 95 K HN 0.157 nan 8.250 nan 0.000 0.458 96 F N 0.494 120.373 119.950 -0.120 0.000 2.269 96 F HA -0.197 4.331 4.527 0.002 0.000 0.301 96 F C 2.258 177.911 175.800 -0.244 0.000 1.082 96 F CA 0.456 58.358 58.000 -0.163 0.000 1.360 96 F CB -0.094 38.663 39.000 -0.407 0.000 1.041 96 F HN 0.144 nan 8.300 nan 0.000 0.512 97 A N -0.167 122.572 122.820 -0.136 0.000 2.024 97 A HA -0.205 4.117 4.320 0.002 0.000 0.220 97 A C 1.757 179.311 177.584 -0.050 0.000 1.164 97 A CA 1.981 53.860 52.037 -0.263 0.000 0.643 97 A CB -0.532 18.340 19.000 -0.214 0.000 0.806 97 A HN 0.262 nan 8.150 nan 0.000 0.451 98 D N -0.254 120.142 120.400 -0.007 0.000 2.249 98 D HA 0.013 4.654 4.640 0.002 0.000 0.205 98 D C 1.726 178.053 176.300 0.045 0.000 0.962 98 D CA 0.669 54.675 54.000 0.011 0.000 0.860 98 D CB -0.078 40.713 40.800 -0.015 0.000 0.955 98 D HN 0.486 nan 8.370 nan 0.000 0.505 99 L N -0.362 120.923 121.223 0.103 0.000 2.446 99 L HA 0.094 4.436 4.340 0.002 0.000 0.219 99 L C 0.690 177.645 176.870 0.142 0.000 1.116 99 L CA -0.097 54.831 54.840 0.146 0.000 0.844 99 L CB -0.099 42.108 42.059 0.246 0.000 0.970 99 L HN -0.106 nan 8.230 nan 0.000 0.457 100 F N 2.676 122.558 119.950 -0.113 0.000 2.541 100 F HA 0.089 4.617 4.527 0.001 0.000 0.347 100 F C 1.377 177.083 175.800 -0.157 0.000 1.242 100 F CA -0.577 57.298 58.000 -0.209 0.000 1.123 100 F CB 0.072 38.824 39.000 -0.414 0.000 1.354 100 F HN -0.062 nan 8.300 nan 0.000 0.621 101 T N 1.746 116.169 114.554 -0.218 0.000 2.990 101 T HA 0.327 4.679 4.350 0.002 0.000 0.250 101 T C 1.380 175.918 174.700 -0.271 0.000 1.041 101 T CA 0.323 62.288 62.100 -0.225 0.000 1.010 101 T CB -0.211 68.623 68.868 -0.057 0.000 1.003 101 T HN 1.038 nan 8.240 nan 0.000 0.499 102 A N 1.699 124.346 122.820 -0.288 0.000 2.771 102 A HA -0.291 4.030 4.320 0.002 0.000 0.294 102 A C 1.284 178.917 177.584 0.082 0.000 1.500 102 A CA 1.378 53.368 52.037 -0.078 0.000 0.829 102 A CB -2.461 16.356 19.000 -0.304 0.000 0.998 102 A HN 0.712 nan 8.150 nan 0.000 0.526 103 E N -0.386 119.848 120.200 0.058 0.000 2.160 103 E HA -0.196 4.156 4.350 0.002 0.000 0.195 103 E C 1.223 177.882 176.600 0.098 0.000 0.991 103 E CA 1.510 57.950 56.400 0.067 0.000 0.810 103 E CB -0.110 29.619 29.700 0.049 0.000 0.742 103 E HN 0.833 nan 8.360 nan 0.000 0.466 104 K N -0.130 120.354 120.400 0.140 0.000 2.576 104 K HA 0.046 4.368 4.320 0.002 0.000 0.209 104 K C -0.485 176.227 176.600 0.185 0.000 1.049 104 K CA -0.416 55.949 56.287 0.130 0.000 1.140 104 K CB 0.178 32.749 32.500 0.119 0.000 0.871 104 K HN 0.034 nan 8.250 nan 0.000 0.479 105 W N 2.589 123.877 121.300 -0.021 0.000 2.287 105 W HA 0.102 4.764 4.660 0.003 0.000 0.313 105 W C -0.439 175.961 176.519 -0.198 0.000 1.267 105 W CA -0.332 56.938 57.345 -0.124 0.000 1.201 105 W CB 0.627 30.037 29.460 -0.084 0.000 1.196 105 W HN 0.024 nan 8.180 nan 0.000 0.536 106 D N 8.559 128.503 120.400 -0.760 0.000 2.346 106 D HA 0.208 4.849 4.640 0.002 0.000 0.255 106 D C -1.418 174.242 176.300 -1.066 0.000 1.276 106 D CA -2.004 51.545 54.000 -0.751 0.000 0.941 106 D CB 1.765 42.361 40.800 -0.340 0.000 1.199 106 D HN 0.086 nan 8.370 nan 0.000 0.537 107 P HA -0.212 nan 4.420 nan 0.000 0.216 107 P C 1.340 178.366 177.300 -0.456 0.000 1.153 107 P CA 0.980 63.431 63.100 -1.081 0.000 0.858 107 P CB 0.594 31.655 31.700 -1.065 0.000 0.789 108 Q N 0.064 119.641 119.800 -0.372 0.000 2.170 108 Q HA -0.176 4.165 4.340 0.002 0.000 0.203 108 Q C 2.241 178.145 176.000 -0.160 0.000 0.976 108 Q CA 1.375 57.055 55.803 -0.204 0.000 0.858 108 Q CB -0.610 28.026 28.738 -0.170 0.000 0.907 108 Q HN 0.475 nan 8.270 nan 0.000 0.433 109 E N -0.981 119.106 120.200 -0.188 0.000 2.047 109 E HA -0.177 4.174 4.350 0.002 0.000 0.191 109 E C 1.561 178.111 176.600 -0.084 0.000 0.987 109 E CA 0.788 57.120 56.400 -0.114 0.000 0.799 109 E CB -0.004 29.640 29.700 -0.094 0.000 0.752 109 E HN 0.314 nan 8.360 nan 0.000 0.449 110 W N 0.567 121.628 121.300 -0.398 0.000 2.335 110 W HA -0.094 4.567 4.660 0.003 0.000 0.311 110 W C 2.466 178.457 176.519 -0.880 0.000 1.213 110 W CA 1.305 58.248 57.345 -0.671 0.000 1.274 110 W CB -1.121 28.086 29.460 -0.422 0.000 1.148 110 W HN 0.185 nan 8.180 nan 0.000 0.498 111 A N -0.270 122.474 122.820 -0.127 0.000 1.933 111 A HA -0.247 4.074 4.320 0.002 0.000 0.218 111 A C 1.786 179.341 177.584 -0.048 0.000 1.175 111 A CA 2.240 54.284 52.037 0.011 0.000 0.628 111 A CB -1.023 18.023 19.000 0.076 0.000 0.814 111 A HN 0.277 nan 8.150 nan 0.000 0.444 112 D N -0.603 119.742 120.400 -0.092 0.000 2.144 112 D HA -0.134 4.508 4.640 0.002 0.000 0.200 112 D C 1.729 177.986 176.300 -0.072 0.000 0.978 112 D CA 1.241 55.206 54.000 -0.059 0.000 0.833 112 D CB -0.183 40.581 40.800 -0.060 0.000 0.961 112 D HN 0.288 nan 8.370 nan 0.000 0.470 113 L N -0.609 120.503 121.223 -0.185 0.000 2.093 113 L HA 0.040 4.381 4.340 0.002 0.000 0.208 113 L C 1.891 178.743 176.870 -0.029 0.000 1.085 113 L CA 1.521 56.266 54.840 -0.159 0.000 0.755 113 L CB -0.788 41.104 42.059 -0.279 0.000 0.904 113 L HN 0.095 nan 8.230 nan 0.000 0.435 114 F N -0.170 119.788 119.950 0.013 0.000 2.186 114 F HA -0.144 4.384 4.527 0.002 0.000 0.299 114 F C 2.565 178.359 175.800 -0.009 0.000 1.090 114 F CA 1.059 59.047 58.000 -0.020 0.000 1.307 114 F CB -0.307 38.673 39.000 -0.034 0.000 1.019 114 F HN 0.081 nan 8.300 nan 0.000 0.489 115 K N 1.325 121.831 120.400 0.176 0.000 2.031 115 K HA -0.150 4.172 4.320 0.002 0.000 0.205 115 K C 1.924 178.591 176.600 0.112 0.000 1.049 115 K CA 1.194 57.548 56.287 0.112 0.000 0.939 115 K CB -0.073 32.470 32.500 0.072 0.000 0.717 115 K HN 0.105 nan 8.250 nan 0.000 0.438 116 K N -0.002 120.453 120.400 0.091 0.000 2.211 116 K HA -0.104 4.217 4.320 0.002 0.000 0.204 116 K C 1.810 178.497 176.600 0.145 0.000 1.047 116 K CA 1.114 57.456 56.287 0.091 0.000 0.935 116 K CB -0.050 32.483 32.500 0.055 0.000 0.728 116 K HN 0.211 nan 8.250 nan 0.000 0.452 117 A N 0.088 123.022 122.820 0.190 0.000 2.206 117 A HA 0.107 4.428 4.320 0.002 0.000 0.211 117 A C 1.456 179.291 177.584 0.419 0.000 1.158 117 A CA 1.097 53.301 52.037 0.279 0.000 0.761 117 A CB -0.267 18.925 19.000 0.320 0.000 0.801 117 A HN 0.434 nan 8.150 nan 0.000 0.473 118 G N -2.424 106.591 108.800 0.358 0.000 2.176 118 G HA2 0.124 4.085 3.960 0.002 0.000 0.232 118 G HA3 0.124 4.085 3.960 0.002 0.000 0.232 118 G C 0.380 175.578 174.900 0.497 0.000 0.986 118 G CA 0.200 45.593 45.100 0.489 0.000 0.643 118 G HN 1.541 nan 8.290 nan 0.000 0.522 119 A N -0.166 122.707 122.820 0.089 0.000 2.388 119 A HA 0.723 5.044 4.320 0.002 0.000 0.257 119 A C 1.173 178.689 177.584 -0.114 0.000 1.095 119 A CA 0.343 52.139 52.037 -0.402 0.000 0.791 119 A CB 0.563 19.092 19.000 -0.786 0.000 1.029 119 A HN 0.098 nan 8.150 nan 0.000 0.489 120 K N 0.084 120.443 120.400 -0.068 0.000 2.355 120 K HA 0.184 4.505 4.320 0.002 0.000 0.198 120 K C -0.793 175.955 176.600 0.247 0.000 1.039 120 K CA 0.614 56.973 56.287 0.120 0.000 1.075 120 K CB 0.039 32.685 32.500 0.243 0.000 0.870 120 K HN 0.796 nan 8.250 nan 0.000 0.540 121 Y N -3.417 116.874 120.300 -0.014 0.000 2.592 121 Y HA 0.629 5.180 4.550 0.002 0.000 0.334 121 Y C -1.005 174.868 175.900 -0.046 0.000 1.136 121 Y CA -1.511 56.615 58.100 0.043 0.000 1.042 121 Y CB 1.109 39.695 38.460 0.210 0.000 1.325 121 Y HN -0.324 nan 8.280 nan 0.000 0.457 122 V N 3.862 123.864 119.914 0.147 0.000 2.709 122 V HA 0.576 4.697 4.120 0.002 0.000 0.308 122 V C -0.690 175.417 176.094 0.021 0.000 1.062 122 V CA -0.857 61.431 62.300 -0.020 0.000 0.901 122 V CB 2.030 33.906 31.823 0.088 0.000 1.003 122 V HN 0.750 nan 8.190 nan 0.000 0.425 123 I N 6.184 126.736 120.570 -0.031 0.000 2.503 123 I HA 0.409 4.581 4.170 0.002 0.000 0.282 123 I C -2.761 173.424 176.117 0.114 0.000 1.059 123 I CA -1.519 59.772 61.300 -0.015 0.000 1.081 123 I CB 2.776 40.803 38.000 0.045 0.000 1.210 123 I HN 0.422 nan 8.210 nan 0.000 0.450 124 P HA 0.237 nan 4.420 nan 0.000 0.285 124 P C -0.449 176.921 177.300 0.118 0.000 1.269 124 P CA -0.451 62.742 63.100 0.154 0.000 0.844 124 P CB 1.317 33.214 31.700 0.328 0.000 1.094 125 T N -1.955 112.574 114.554 -0.042 0.000 2.751 125 T HA 0.134 4.485 4.350 0.002 0.000 0.290 125 T C 1.401 176.246 174.700 0.241 0.000 0.919 125 T CA -0.013 62.051 62.100 -0.059 0.000 1.136 125 T CB -0.805 67.787 68.868 -0.459 0.000 0.875 125 T HN 0.521 nan 8.240 nan 0.000 0.532 126 T N -0.188 114.591 114.554 0.374 0.000 3.014 126 T HA 0.118 4.470 4.350 0.002 0.000 0.263 126 T C 0.548 175.599 174.700 0.585 0.000 1.078 126 T CA 0.216 62.573 62.100 0.429 0.000 1.135 126 T CB -0.012 68.997 68.868 0.235 0.000 0.895 126 T HN 0.685 nan 8.240 nan 0.000 0.480 127 K N 0.464 121.148 120.400 0.474 0.000 2.606 127 K HA 0.170 4.491 4.320 0.002 0.000 0.259 127 K C -1.508 175.222 176.600 0.217 0.000 1.001 127 K CA -0.642 55.843 56.287 0.330 0.000 0.881 127 K CB 1.348 34.026 32.500 0.296 0.000 1.288 127 K HN 0.333 nan 8.250 nan 0.000 0.452 128 H N 1.921 121.063 119.070 0.120 0.000 2.645 128 H HA 0.207 4.764 4.556 0.002 0.000 0.308 128 H C 0.818 176.064 175.328 -0.138 0.000 1.495 128 H CA 0.003 56.038 56.048 -0.020 0.000 1.518 128 H CB 0.974 30.676 29.762 -0.099 0.000 1.752 128 H HN 0.686 nan 8.280 nan 0.000 0.797 129 H N 0.244 118.811 119.070 -0.838 0.000 2.426 129 H HA -0.156 4.401 4.556 0.002 0.000 0.298 129 H C 1.402 176.133 175.328 -0.994 0.000 1.107 129 H CA 1.495 56.820 56.048 -1.205 0.000 1.298 129 H CB -0.510 27.927 29.762 -2.209 0.000 1.377 129 H HN 0.587 nan 8.280 nan 0.000 0.519 130 D N -0.387 119.886 120.400 -0.211 0.000 2.378 130 D HA 0.005 4.646 4.640 0.002 0.000 0.227 130 D C 1.709 178.265 176.300 0.426 0.000 1.012 130 D CA 0.855 55.027 54.000 0.287 0.000 0.905 130 D CB -0.623 40.534 40.800 0.594 0.000 0.895 130 D HN 0.438 nan 8.370 nan 0.000 0.532 131 G N -0.242 108.735 108.800 0.296 0.000 2.155 131 G HA2 -0.316 3.645 3.960 0.002 0.000 0.257 131 G HA3 -0.316 3.645 3.960 0.002 0.000 0.257 131 G C -0.071 175.145 174.900 0.525 0.000 0.983 131 G CA 0.217 45.566 45.100 0.415 0.000 0.676 131 G HN 0.480 nan 8.290 nan 0.000 0.528 132 F N 1.648 121.769 119.950 0.284 0.000 2.410 132 F HA 0.580 5.108 4.527 0.001 0.000 0.348 132 F C 0.712 176.499 175.800 -0.020 0.000 1.106 132 F CA -0.899 57.029 58.000 -0.121 0.000 1.163 132 F CB 0.694 39.426 39.000 -0.447 0.000 1.129 132 F HN 0.165 nan 8.300 nan 0.000 0.516 133 C N 7.641 126.524 119.300 -0.696 0.000 2.295 133 C HA 0.342 4.804 4.460 0.002 0.000 0.331 133 C C 0.806 175.522 174.990 -0.456 0.000 1.280 133 C CA -0.877 57.896 59.018 -0.408 0.000 1.746 133 C CB 0.473 27.796 27.740 -0.695 0.000 2.328 133 C HN 0.805 nan 8.230 nan 0.000 0.521 134 L N 2.942 124.226 121.223 0.103 0.000 2.715 134 L HA 0.218 4.559 4.340 0.002 0.000 0.238 134 L C 0.088 177.147 176.870 0.315 0.000 1.212 134 L CA 0.552 55.483 54.840 0.152 0.000 1.017 134 L CB -1.015 41.174 42.059 0.217 0.000 1.269 134 L HN 0.900 nan 8.230 nan 0.000 0.452 135 W N -3.718 117.574 121.300 -0.014 0.000 3.075 135 W HA 0.646 5.312 4.660 0.010 0.000 0.334 135 W C 0.587 177.137 176.519 0.050 0.000 1.243 135 W CA -1.412 55.983 57.345 0.083 0.000 1.170 135 W CB 0.640 30.250 29.460 0.249 0.000 1.452 135 W HN -0.193 nan 8.180 nan 0.000 0.572 136 G N 1.871 110.769 108.800 0.164 0.000 3.353 136 G HA2 0.234 4.196 3.960 0.002 0.000 0.247 136 G HA3 0.234 4.196 3.960 0.002 0.000 0.247 136 G C 0.210 174.984 174.900 -0.210 0.000 1.025 136 G CA 0.250 45.317 45.100 -0.056 0.000 1.863 136 G HN 0.631 nan 8.290 nan 0.000 0.635 137 T N -0.170 113.941 114.554 -0.739 0.000 2.946 137 T HA 0.029 4.380 4.350 0.002 0.000 0.312 137 T C 1.751 176.243 174.700 -0.345 0.000 1.066 137 T CA 0.406 62.159 62.100 -0.578 0.000 1.138 137 T CB 0.424 68.762 68.868 -0.884 0.000 1.014 137 T HN 0.613 nan 8.240 nan 0.000 0.544 138 K N 3.125 123.258 120.400 -0.445 0.000 2.404 138 K HA 0.039 4.361 4.320 0.002 0.000 0.194 138 K C 0.623 176.867 176.600 -0.593 0.000 1.023 138 K CA 0.584 56.555 56.287 -0.527 0.000 1.094 138 K CB 0.067 32.234 32.500 -0.555 0.000 0.841 138 K HN 0.734 nan 8.250 nan 0.000 0.523 139 Y N 1.027 121.353 120.300 0.042 0.000 2.457 139 Y HA 0.176 4.728 4.550 0.004 0.000 0.263 139 Y C 0.677 176.743 175.900 0.277 0.000 1.164 139 Y CA -0.266 57.937 58.100 0.172 0.000 1.274 139 Y CB 0.998 39.585 38.460 0.211 0.000 1.097 139 Y HN 0.017 nan 8.280 nan 0.000 0.523 140 T N -1.277 113.400 114.554 0.206 0.000 2.885 140 T HA 0.184 4.535 4.350 0.002 0.000 0.322 140 T C -0.498 174.232 174.700 0.050 0.000 1.387 140 T CA -0.605 61.607 62.100 0.187 0.000 1.041 140 T CB 1.321 70.384 68.868 0.324 0.000 1.287 140 T HN -0.099 nan 8.240 nan 0.000 0.491 141 D N 1.250 121.699 120.400 0.082 0.000 2.354 141 D HA 0.156 4.798 4.640 0.002 0.000 0.209 141 D C 0.235 176.615 176.300 0.134 0.000 1.015 141 D CA 0.308 54.347 54.000 0.064 0.000 0.867 141 D CB 0.078 40.920 40.800 0.070 0.000 0.933 141 D HN 0.365 nan 8.370 nan 0.000 0.520 142 F N 2.919 122.857 119.950 -0.020 0.000 2.626 142 F HA 0.202 4.729 4.527 -0.001 0.000 0.353 142 F C -0.033 175.581 175.800 -0.310 0.000 1.230 142 F CA -0.819 57.198 58.000 0.028 0.000 1.298 142 F CB -0.958 38.118 39.000 0.128 0.000 1.670 142 F HN -0.142 nan 8.300 nan 0.000 0.633 143 N N -1.380 116.976 118.700 -0.574 0.000 2.610 143 N HA 0.203 4.945 4.740 0.002 0.000 0.264 143 N C 0.140 175.285 175.510 -0.608 0.000 1.348 143 N CA -0.289 52.192 53.050 -0.949 0.000 0.819 143 N CB 0.846 38.993 38.487 -0.567 0.000 1.521 143 N HN -0.082 nan 8.380 nan 0.000 0.497 144 S N -0.958 114.433 115.700 -0.516 0.000 2.547 144 S HA -0.057 4.415 4.470 0.002 0.000 0.235 144 S C 1.135 175.701 174.600 -0.057 0.000 0.980 144 S CA 0.642 58.795 58.200 -0.077 0.000 0.941 144 S CB -0.482 62.694 63.200 -0.041 0.000 0.763 144 S HN 0.375 nan 8.310 nan 0.000 0.532 145 V N 1.183 121.048 119.914 -0.083 0.000 2.599 145 V HA 0.064 4.185 4.120 0.002 0.000 0.245 145 V C 2.436 178.515 176.094 -0.024 0.000 1.046 145 V CA 1.121 63.400 62.300 -0.036 0.000 1.065 145 V CB -0.247 31.560 31.823 -0.025 0.000 0.703 145 V HN 0.341 nan 8.190 nan 0.000 0.464 146 K N 0.385 120.767 120.400 -0.030 0.000 2.186 146 K HA 0.132 4.453 4.320 0.002 0.000 0.202 146 K C 0.922 177.542 176.600 0.033 0.000 1.052 146 K CA 0.700 56.988 56.287 0.001 0.000 0.965 146 K CB 0.050 32.554 32.500 0.006 0.000 0.746 146 K HN 0.391 nan 8.250 nan 0.000 0.457 147 R N -0.934 119.604 120.500 0.062 0.000 2.912 147 R HA 0.466 4.807 4.340 0.002 0.000 0.262 147 R C 0.824 177.166 176.300 0.070 0.000 1.057 147 R CA -0.118 56.037 56.100 0.092 0.000 0.981 147 R CB 0.612 31.019 30.300 0.179 0.000 1.201 147 R HN 0.164 nan 8.270 nan 0.000 0.484 148 G N 1.420 110.235 108.800 0.024 0.000 2.646 148 G HA2 -0.324 3.638 3.960 0.002 0.000 0.324 148 G HA3 -0.324 3.638 3.960 0.002 0.000 0.324 148 G C -1.519 173.304 174.900 -0.129 0.000 1.195 148 G CA 0.411 45.478 45.100 -0.056 0.000 0.976 148 G HN 0.519 nan 8.290 nan 0.000 0.546 149 P HA 0.099 nan 4.420 nan 0.000 0.222 149 P C 0.520 177.758 177.300 -0.103 0.000 1.147 149 P CA 1.504 64.460 63.100 -0.240 0.000 0.790 149 P CB 0.037 31.488 31.700 -0.414 0.000 0.780 150 K N -0.801 119.560 120.400 -0.066 0.000 3.150 150 K HA -0.199 4.122 4.320 0.002 0.000 0.267 150 K C 0.082 176.676 176.600 -0.010 0.000 1.028 150 K CA 0.769 57.041 56.287 -0.025 0.000 0.753 150 K CB -1.838 30.653 32.500 -0.015 0.000 1.288 150 K HN 0.428 nan 8.250 nan 0.000 0.473 151 R N 0.578 121.069 120.500 -0.016 0.000 2.643 151 R HA 0.161 4.502 4.340 0.002 0.000 0.269 151 R C -1.551 174.781 176.300 0.054 0.000 1.037 151 R CA -0.723 55.398 56.100 0.035 0.000 0.894 151 R CB 1.342 31.677 30.300 0.059 0.000 1.238 151 R HN 0.028 nan 8.270 nan 0.000 0.459 152 D N 4.623 125.095 120.400 0.120 0.000 2.453 152 D HA 0.118 4.760 4.640 0.002 0.000 0.223 152 D C 0.999 177.416 176.300 0.196 0.000 1.183 152 D CA -0.135 53.969 54.000 0.174 0.000 0.933 152 D CB 0.622 41.562 40.800 0.233 0.000 1.038 152 D HN 0.534 nan 8.370 nan 0.000 0.513 153 L N 2.817 124.116 121.223 0.127 0.000 2.056 153 L HA -0.139 4.202 4.340 0.002 0.000 0.207 153 L C 2.369 179.394 176.870 0.259 0.000 1.078 153 L CA 0.506 55.410 54.840 0.107 0.000 0.749 153 L CB -0.458 41.479 42.059 -0.203 0.000 0.901 153 L HN 0.286 nan 8.230 nan 0.000 0.433 154 V N 0.635 120.660 119.914 0.184 0.000 2.261 154 V HA -0.224 3.898 4.120 0.002 0.000 0.246 154 V C 2.699 178.660 176.094 -0.222 0.000 1.047 154 V CA 2.175 64.519 62.300 0.073 0.000 1.015 154 V CB -1.432 30.344 31.823 -0.079 0.000 0.642 154 V HN 0.554 nan 8.190 nan 0.000 0.446 155 G N -0.253 108.388 108.800 -0.265 0.000 2.459 155 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 155 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 155 G C 1.245 176.120 174.900 -0.042 0.000 1.183 155 G CA 1.176 46.193 45.100 -0.138 0.000 0.776 155 G HN 0.505 nan 8.290 nan 0.000 0.552 156 D N -0.089 120.368 120.400 0.095 0.000 2.178 156 D HA -0.077 4.565 4.640 0.002 0.000 0.201 156 D C 2.331 178.640 176.300 0.016 0.000 0.980 156 D CA 0.492 54.535 54.000 0.071 0.000 0.842 156 D CB -0.209 40.687 40.800 0.161 0.000 0.948 156 D HN 0.263 nan 8.370 nan 0.000 0.472 157 L N 0.368 121.693 121.223 0.170 0.000 2.179 157 L HA 0.082 4.423 4.340 0.002 0.000 0.208 157 L C 2.031 178.816 176.870 -0.143 0.000 1.096 157 L CA 1.167 56.108 54.840 0.170 0.000 0.779 157 L CB -0.445 41.932 42.059 0.532 0.000 0.922 157 L HN -0.053 nan 8.230 nan 0.000 0.443 158 A N -0.471 122.001 122.820 -0.581 0.000 1.930 158 A HA -0.189 4.132 4.320 0.002 0.000 0.217 158 A C 2.290 179.607 177.584 -0.446 0.000 1.175 158 A CA 1.713 53.050 52.037 -1.167 0.000 0.627 158 A CB -0.417 17.723 19.000 -1.434 0.000 0.815 158 A HN 0.468 nan 8.150 nan 0.000 0.443 159 K N -0.224 120.029 120.400 -0.245 0.000 2.026 159 K HA -0.079 4.243 4.320 0.002 0.000 0.208 159 K C 2.387 178.923 176.600 -0.106 0.000 1.048 159 K CA 1.176 57.386 56.287 -0.129 0.000 0.929 159 K CB -0.397 32.055 32.500 -0.081 0.000 0.713 159 K HN 0.420 nan 8.250 nan 0.000 0.439 160 A N 1.338 124.091 122.820 -0.111 0.000 1.883 160 A HA -0.145 4.176 4.320 0.002 0.000 0.217 160 A C 2.457 180.033 177.584 -0.013 0.000 1.186 160 A CA 1.636 53.624 52.037 -0.082 0.000 0.624 160 A CB -0.830 18.095 19.000 -0.125 0.000 0.822 160 A HN 0.082 nan 8.150 nan 0.000 0.444 161 V N -0.272 119.662 119.914 0.034 0.000 2.343 161 V HA -0.266 3.855 4.120 0.002 0.000 0.247 161 V C 2.672 178.808 176.094 0.072 0.000 1.051 161 V CA 2.358 64.735 62.300 0.128 0.000 1.036 161 V CB -0.776 31.208 31.823 0.268 0.000 0.654 161 V HN 0.530 nan 8.190 nan 0.000 0.451 162 R N -0.463 120.042 120.500 0.008 0.000 2.092 162 R HA -0.106 4.236 4.340 0.002 0.000 0.231 162 R C 2.351 178.647 176.300 -0.006 0.000 1.119 162 R CA 1.057 57.157 56.100 0.001 0.000 0.970 162 R CB -0.223 30.059 30.300 -0.030 0.000 0.864 162 R HN 0.462 nan 8.270 nan 0.000 0.440 163 E N 0.443 120.632 120.200 -0.018 0.000 2.110 163 E HA -0.147 4.205 4.350 0.002 0.000 0.193 163 E C 1.699 178.293 176.600 -0.009 0.000 0.988 163 E CA 1.374 57.761 56.400 -0.021 0.000 0.804 163 E CB -0.132 29.546 29.700 -0.036 0.000 0.745 163 E HN 0.337 nan 8.360 nan 0.000 0.458 164 A N -0.188 122.636 122.820 0.006 0.000 2.235 164 A HA 0.236 4.557 4.320 0.002 0.000 0.208 164 A C 1.648 179.244 177.584 0.020 0.000 1.172 164 A CA 1.127 53.174 52.037 0.016 0.000 0.786 164 A CB -0.243 18.780 19.000 0.039 0.000 0.804 164 A HN 0.282 nan 8.150 nan 0.000 0.479 165 G N -1.504 107.305 108.800 0.016 0.000 2.132 165 G HA2 -0.196 3.765 3.960 0.002 0.000 0.234 165 G HA3 -0.196 3.765 3.960 0.002 0.000 0.234 165 G C 0.011 174.922 174.900 0.018 0.000 0.989 165 G CA 0.326 45.431 45.100 0.008 0.000 0.676 165 G HN 0.440 nan 8.290 nan 0.000 0.522 166 L N 0.208 121.460 121.223 0.049 0.000 2.375 166 L HA 0.645 4.987 4.340 0.002 0.000 0.268 166 L C 1.067 177.981 176.870 0.074 0.000 1.058 166 L CA -1.326 53.559 54.840 0.074 0.000 0.803 166 L CB 0.806 42.938 42.059 0.122 0.000 1.212 166 L HN -0.019 nan 8.230 nan 0.000 0.451 167 R N 1.032 121.561 120.500 0.048 0.000 2.539 167 R HA 0.304 4.645 4.340 0.002 0.000 0.275 167 R C -1.016 175.430 176.300 0.243 0.000 1.077 167 R CA -0.226 55.863 56.100 -0.019 0.000 1.097 167 R CB 0.827 30.874 30.300 -0.422 0.000 1.018 167 R HN 0.347 nan 8.270 nan 0.000 0.483 168 F N 0.432 120.434 119.950 0.087 0.000 2.477 168 F HA 0.532 5.060 4.527 0.001 0.000 0.335 168 F C -0.100 175.841 175.800 0.235 0.000 1.130 168 F CA -0.409 57.692 58.000 0.169 0.000 0.948 168 F CB 1.667 40.748 39.000 0.134 0.000 1.154 168 F HN 0.563 nan 8.300 nan 0.000 0.439 169 G N 3.542 112.204 108.800 -0.229 0.000 2.644 169 G HA2 0.638 4.599 3.960 0.002 0.000 0.307 169 G HA3 0.638 4.599 3.960 0.002 0.000 0.307 169 G C -1.670 172.989 174.900 -0.403 0.000 1.250 169 G CA -0.752 44.306 45.100 -0.070 0.000 0.996 169 G HN 0.964 nan 8.290 nan 0.000 0.489 170 V N -1.934 117.946 119.914 -0.058 0.000 2.656 170 V HA 0.692 4.814 4.120 0.002 0.000 0.307 170 V C -1.072 175.177 176.094 0.259 0.000 1.051 170 V CA -1.322 60.975 62.300 -0.005 0.000 0.893 170 V CB 1.202 33.040 31.823 0.025 0.000 0.999 170 V HN 0.779 nan 8.190 nan 0.000 0.426 171 Y N 5.019 125.425 120.300 0.177 0.000 2.320 171 Y HA 0.716 5.267 4.550 0.001 0.000 0.334 171 Y C -1.198 174.882 175.900 0.300 0.000 1.055 171 Y CA -0.609 57.670 58.100 0.298 0.000 1.143 171 Y CB 1.526 40.099 38.460 0.189 0.000 1.193 171 Y HN 0.855 nan 8.280 nan 0.000 0.477 172 Y N 4.088 124.220 120.300 -0.280 0.000 2.457 172 Y HA 0.339 4.889 4.550 0.001 0.000 0.343 172 Y C -0.787 174.944 175.900 -0.281 0.000 0.994 172 Y CA -0.945 57.107 58.100 -0.080 0.000 1.031 172 Y CB 2.028 40.532 38.460 0.074 0.000 1.246 172 Y HN 0.577 nan 8.280 nan 0.000 0.449 173 S N 4.066 119.321 115.700 -0.742 0.000 3.483 173 S HA 0.251 4.723 4.470 0.002 0.000 0.274 173 S C 1.071 175.423 174.600 -0.414 0.000 1.289 173 S CA 0.377 58.309 58.200 -0.446 0.000 0.938 173 S CB -0.613 62.432 63.200 -0.259 0.000 1.453 173 S HN 1.059 nan 8.310 nan 0.000 0.494 174 G N 3.095 111.836 108.800 -0.097 0.000 2.402 174 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 174 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 174 G C 1.342 176.181 174.900 -0.100 0.000 1.162 174 G CA 0.599 45.689 45.100 -0.016 0.000 0.777 174 G HN 0.717 nan 8.290 nan 0.000 0.539 175 G N -0.186 108.553 108.800 -0.103 0.000 2.421 175 G HA2 0.207 4.169 3.960 0.002 0.000 0.217 175 G HA3 0.207 4.169 3.960 0.002 0.000 0.217 175 G C 0.588 175.342 174.900 -0.243 0.000 1.143 175 G CA 0.214 45.235 45.100 -0.132 0.000 0.784 175 G HN 0.376 nan 8.290 nan 0.000 0.541 176 L N -0.280 120.738 121.223 -0.342 0.000 2.370 176 L HA 0.568 4.909 4.340 0.002 0.000 0.266 176 L C -1.550 175.031 176.870 -0.481 0.000 1.002 176 L CA -0.899 53.645 54.840 -0.494 0.000 0.818 176 L CB 2.696 44.267 42.059 -0.813 0.000 1.325 176 L HN -0.115 nan 8.230 nan 0.000 0.418 177 D N 1.127 121.250 120.400 -0.462 0.000 2.333 177 D HA 0.099 4.740 4.640 0.002 0.000 0.225 177 D C -0.105 176.213 176.300 0.029 0.000 1.345 177 D CA -0.355 53.524 54.000 -0.202 0.000 0.971 177 D CB 0.828 41.656 40.800 0.047 0.000 1.451 177 D HN 0.371 nan 8.370 nan 0.000 0.561 178 W N 2.640 123.965 121.300 0.041 0.000 2.848 178 W HA 0.041 4.702 4.660 0.001 0.000 0.241 178 W C 1.617 178.151 176.519 0.025 0.000 1.289 178 W CA -0.110 57.230 57.345 -0.009 0.000 1.396 178 W CB -0.334 29.082 29.460 -0.072 0.000 1.138 178 W HN 0.335 nan 8.180 nan 0.000 0.677 179 R N -0.530 120.137 120.500 0.280 0.000 2.275 179 R HA -0.014 4.328 4.340 0.002 0.000 0.199 179 R C 0.818 177.009 176.300 -0.181 0.000 0.989 179 R CA 0.623 56.745 56.100 0.036 0.000 1.016 179 R CB -0.722 29.581 30.300 0.005 0.000 0.918 179 R HN 0.188 nan 8.270 nan 0.000 0.473 180 F N -0.092 119.839 119.950 -0.033 0.000 2.661 180 F HA 0.148 4.678 4.527 0.005 0.000 0.306 180 F C 0.938 176.701 175.800 -0.063 0.000 1.094 180 F CA -0.238 57.714 58.000 -0.080 0.000 1.254 180 F CB 0.377 39.272 39.000 -0.175 0.000 1.040 180 F HN -0.198 nan 8.300 nan 0.000 0.562 181 T N -4.249 110.372 114.554 0.113 0.000 2.887 181 T HA 0.494 4.846 4.350 0.002 0.000 0.292 181 T C 0.646 175.349 174.700 0.004 0.000 1.087 181 T CA 0.079 62.210 62.100 0.051 0.000 1.009 181 T CB 2.066 70.969 68.868 0.059 0.000 1.203 181 T HN -0.011 nan 8.240 nan 0.000 0.518 182 T N -2.878 111.657 114.554 -0.031 0.000 2.964 182 T HA 0.306 4.658 4.350 0.002 0.000 0.250 182 T C 0.332 174.975 174.700 -0.094 0.000 0.982 182 T CA -0.022 62.045 62.100 -0.054 0.000 0.959 182 T CB -0.003 68.843 68.868 -0.038 0.000 1.141 182 T HN 0.626 nan 8.240 nan 0.000 0.494 183 E N 3.888 124.028 120.200 -0.100 0.000 2.266 183 E HA 0.465 4.817 4.350 0.002 0.000 0.277 183 E C -2.497 173.967 176.600 -0.225 0.000 1.018 183 E CA -2.478 53.846 56.400 -0.127 0.000 0.840 183 E CB 1.161 30.818 29.700 -0.072 0.000 1.082 183 E HN 0.229 nan 8.360 nan 0.000 0.395 184 P HA 0.201 nan 4.420 nan 0.000 0.278 184 P C -0.518 176.570 177.300 -0.354 0.000 1.258 184 P CA -0.497 62.382 63.100 -0.369 0.000 0.811 184 P CB 0.790 32.289 31.700 -0.336 0.000 1.063 185 I N 2.607 122.936 120.570 -0.402 0.000 2.352 185 I HA 0.189 4.361 4.170 0.002 0.000 0.290 185 I C 1.736 177.453 176.117 -0.665 0.000 1.036 185 I CA 0.117 61.117 61.300 -0.501 0.000 1.336 185 I CB 0.474 38.199 38.000 -0.459 0.000 1.407 185 I HN 0.458 nan 8.210 nan 0.000 0.497 186 R N 4.153 124.269 120.500 -0.641 0.000 2.257 186 R HA 0.203 4.545 4.340 0.002 0.000 0.195 186 R C -0.534 175.205 176.300 -0.935 0.000 0.921 186 R CA 0.372 55.974 56.100 -0.829 0.000 1.069 186 R CB 0.618 30.550 30.300 -0.612 0.000 1.115 186 R HN 0.446 nan 8.270 nan 0.000 0.571 187 Y N -1.034 119.164 120.300 -0.170 0.000 2.576 187 Y HA 0.285 4.836 4.550 0.002 0.000 0.346 187 Y C -1.895 173.971 175.900 -0.055 0.000 1.018 187 Y CA -2.711 55.431 58.100 0.070 0.000 1.050 187 Y CB 1.679 40.212 38.460 0.121 0.000 1.280 187 Y HN -0.208 nan 8.280 nan 0.000 0.474 188 P HA -0.194 nan 4.420 nan 0.000 0.216 188 P C 0.772 178.125 177.300 0.089 0.000 1.154 188 P CA 1.850 65.073 63.100 0.205 0.000 0.865 188 P CB 0.382 32.210 31.700 0.213 0.000 0.789 189 E N -0.552 119.729 120.200 0.135 0.000 2.130 189 E HA -0.205 4.146 4.350 0.002 0.000 0.196 189 E C 1.662 178.303 176.600 0.068 0.000 0.998 189 E CA 1.327 57.799 56.400 0.120 0.000 0.806 189 E CB -1.016 28.780 29.700 0.160 0.000 0.738 189 E HN 0.313 nan 8.360 nan 0.000 0.459 190 D N -0.119 120.261 120.400 -0.033 0.000 2.221 190 D HA -0.134 4.507 4.640 0.002 0.000 0.204 190 D C 1.704 177.725 176.300 -0.465 0.000 0.982 190 D CA 0.622 54.412 54.000 -0.350 0.000 0.857 190 D CB -0.135 40.463 40.800 -0.337 0.000 0.934 190 D HN 0.222 nan 8.370 nan 0.000 0.475 191 L N 0.860 121.951 121.223 -0.220 0.000 2.353 191 L HA -0.134 4.207 4.340 0.002 0.000 0.220 191 L C 2.273 179.086 176.870 -0.095 0.000 1.133 191 L CA 0.929 55.685 54.840 -0.139 0.000 0.798 191 L CB -0.324 41.716 42.059 -0.031 0.000 0.922 191 L HN 0.057 nan 8.230 nan 0.000 0.445 192 S N -0.844 114.829 115.700 -0.045 0.000 2.522 192 S HA -0.131 4.341 4.470 0.002 0.000 0.227 192 S C 1.436 176.101 174.600 0.107 0.000 0.986 192 S CA 0.692 58.924 58.200 0.053 0.000 0.929 192 S CB -0.154 63.119 63.200 0.123 0.000 0.769 192 S HN 0.674 nan 8.310 nan 0.000 0.529 193 Y N -0.978 119.314 120.300 -0.014 0.000 2.438 193 Y HA 0.554 5.105 4.550 0.002 0.000 0.274 193 Y C 0.333 176.215 175.900 -0.030 0.000 1.085 193 Y CA -1.075 57.013 58.100 -0.021 0.000 1.199 193 Y CB 0.233 38.684 38.460 -0.014 0.000 1.317 193 Y HN 0.104 nan 8.280 nan 0.000 0.545 194 I N 4.620 124.898 120.570 -0.486 0.000 2.241 194 I HA 0.319 4.491 4.170 0.002 0.000 0.294 194 I C -0.423 175.598 176.117 -0.160 0.000 1.145 194 I CA 0.003 61.127 61.300 -0.294 0.000 1.261 194 I CB -0.198 37.567 38.000 -0.390 0.000 1.475 194 I HN 0.168 nan 8.210 nan 0.000 0.533 195 R N 4.730 125.161 120.500 -0.115 0.000 2.799 195 R HA 0.399 4.740 4.340 0.002 0.000 0.270 195 R C -2.087 174.098 176.300 -0.192 0.000 1.010 195 R CA -1.784 54.220 56.100 -0.161 0.000 0.916 195 R CB 0.909 31.122 30.300 -0.145 0.000 1.228 195 R HN -0.036 nan 8.270 nan 0.000 0.469 196 P HA -0.096 nan 4.420 nan 0.000 0.215 196 P C -0.118 177.078 177.300 -0.173 0.000 1.157 196 P CA 1.229 64.095 63.100 -0.391 0.000 0.868 196 P CB 0.309 31.284 31.700 -1.209 0.000 0.788 197 N N -3.810 114.786 118.700 -0.174 0.000 2.951 197 N HA -0.121 4.620 4.740 0.002 0.000 0.218 197 N C 0.184 175.625 175.510 -0.116 0.000 0.858 197 N CA 1.873 54.860 53.050 -0.104 0.000 1.050 197 N CB -2.218 36.234 38.487 -0.059 0.000 1.012 197 N HN 0.356 nan 8.380 nan 0.000 0.611 198 T N -2.992 111.531 114.554 -0.053 0.000 2.881 198 T HA 0.484 4.835 4.350 0.002 0.000 0.278 198 T C 1.277 175.921 174.700 -0.092 0.000 0.982 198 T CA -0.426 61.646 62.100 -0.047 0.000 0.989 198 T CB 0.819 69.753 68.868 0.110 0.000 1.058 198 T HN 0.092 nan 8.240 nan 0.000 0.529 199 Y N -0.076 120.268 120.300 0.072 0.000 2.184 199 Y HA -0.011 4.539 4.550 0.001 0.000 0.290 199 Y C 2.883 178.816 175.900 0.055 0.000 1.129 199 Y CA 1.598 59.728 58.100 0.049 0.000 1.144 199 Y CB -0.236 38.244 38.460 0.035 0.000 0.995 199 Y HN 0.897 nan 8.280 nan 0.000 0.513 200 E N -0.235 120.110 120.200 0.242 0.000 2.108 200 E HA -0.365 3.987 4.350 0.002 0.000 0.203 200 E C 2.016 178.706 176.600 0.150 0.000 1.022 200 E CA 1.956 58.474 56.400 0.197 0.000 0.823 200 E CB -0.507 29.326 29.700 0.222 0.000 0.744 200 E HN 0.582 nan 8.360 nan 0.000 0.456 201 Y N 0.481 120.766 120.300 -0.024 0.000 2.200 201 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 201 Y C 2.146 177.967 175.900 -0.131 0.000 1.137 201 Y CA 1.612 59.567 58.100 -0.243 0.000 1.163 201 Y CB -0.652 37.498 38.460 -0.516 0.000 0.988 201 Y HN 0.168 nan 8.280 nan 0.000 0.518 202 A N 0.117 122.848 122.820 -0.148 0.000 1.948 202 A HA -0.232 4.089 4.320 0.002 0.000 0.220 202 A C 1.892 179.424 177.584 -0.085 0.000 1.177 202 A CA 2.214 54.153 52.037 -0.164 0.000 0.636 202 A CB -0.816 18.183 19.000 -0.001 0.000 0.815 202 A HN 0.541 nan 8.150 nan 0.000 0.449 203 D N -2.151 118.243 120.400 -0.010 0.000 2.149 203 D HA -0.087 4.554 4.640 0.002 0.000 0.201 203 D C 1.644 177.962 176.300 0.029 0.000 0.972 203 D CA 1.234 55.260 54.000 0.044 0.000 0.835 203 D CB -0.407 40.429 40.800 0.059 0.000 0.966 203 D HN 0.599 nan 8.370 nan 0.000 0.476 204 Y N 1.837 122.020 120.300 -0.195 0.000 2.114 204 Y HA -0.190 4.360 4.550 0.001 0.000 0.284 204 Y C 2.260 178.022 175.900 -0.230 0.000 1.143 204 Y CA 1.876 59.853 58.100 -0.205 0.000 1.135 204 Y CB -0.525 37.830 38.460 -0.175 0.000 0.980 204 Y HN -0.055 nan 8.280 nan 0.000 0.499 205 A N -0.432 122.155 122.820 -0.389 0.000 1.877 205 A HA -0.260 4.061 4.320 0.002 0.000 0.216 205 A C 2.212 179.785 177.584 -0.017 0.000 1.186 205 A CA 1.808 53.625 52.037 -0.366 0.000 0.620 205 A CB -1.713 16.804 19.000 -0.805 0.000 0.822 205 A HN 0.746 nan 8.150 nan 0.000 0.443 206 Y N 0.818 121.155 120.300 0.061 0.000 2.097 206 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 206 Y C 2.225 178.064 175.900 -0.101 0.000 1.152 206 Y CA 2.417 60.597 58.100 0.134 0.000 1.136 206 Y CB -0.313 38.196 38.460 0.082 0.000 0.975 206 Y HN 0.271 nan 8.280 nan 0.000 0.498 207 K N -0.114 120.184 120.400 -0.171 0.000 2.097 207 K HA -0.208 4.114 4.320 0.002 0.000 0.206 207 K C 2.141 178.502 176.600 -0.397 0.000 1.049 207 K CA 1.879 57.906 56.287 -0.434 0.000 0.933 207 K CB -0.194 31.867 32.500 -0.732 0.000 0.717 207 K HN 0.528 nan 8.250 nan 0.000 0.442 208 Q N 0.063 119.652 119.800 -0.352 0.000 2.187 208 Q HA -0.063 4.278 4.340 0.002 0.000 0.199 208 Q C 2.088 177.983 176.000 -0.175 0.000 0.957 208 Q CA 0.936 56.669 55.803 -0.118 0.000 0.857 208 Q CB 0.230 28.894 28.738 -0.122 0.000 0.929 208 Q HN 0.123 nan 8.270 nan 0.000 0.453 209 V N 0.617 120.312 119.914 -0.364 0.000 2.591 209 V HA -0.206 3.916 4.120 0.002 0.000 0.249 209 V C 2.205 178.152 176.094 -0.244 0.000 1.053 209 V CA 1.034 63.143 62.300 -0.318 0.000 1.068 209 V CB -0.314 31.381 31.823 -0.213 0.000 0.689 209 V HN 0.383 nan 8.190 nan 0.000 0.462 210 M N -0.178 119.214 119.600 -0.347 0.000 2.080 210 M HA -0.201 4.281 4.480 0.002 0.000 0.260 210 M C 2.199 178.434 176.300 -0.107 0.000 1.068 210 M CA 1.759 56.861 55.300 -0.330 0.000 1.109 210 M CB -1.114 31.120 32.600 -0.610 0.000 1.342 210 M HN 0.472 nan 8.290 nan 0.000 0.405 211 E N 0.215 120.397 120.200 -0.031 0.000 2.110 211 E HA -0.176 4.175 4.350 0.002 0.000 0.193 211 E C 2.134 178.739 176.600 0.008 0.000 0.988 211 E CA 0.929 57.394 56.400 0.108 0.000 0.804 211 E CB 0.013 29.939 29.700 0.375 0.000 0.745 211 E HN 0.456 nan 8.360 nan 0.000 0.458 212 L N 0.131 121.313 121.223 -0.069 0.000 2.046 212 L HA -0.176 4.166 4.340 0.002 0.000 0.208 212 L C 2.524 179.396 176.870 0.002 0.000 1.077 212 L CA 0.656 55.424 54.840 -0.119 0.000 0.747 212 L CB -0.340 41.590 42.059 -0.215 0.000 0.896 212 L HN 0.093 nan 8.230 nan 0.000 0.432 213 V N -0.177 119.744 119.914 0.011 0.000 2.295 213 V HA -0.306 3.816 4.120 0.002 0.000 0.246 213 V C 2.145 178.300 176.094 0.102 0.000 1.049 213 V CA 1.969 64.335 62.300 0.109 0.000 1.024 213 V CB -0.499 31.426 31.823 0.170 0.000 0.648 213 V HN 0.438 nan 8.190 nan 0.000 0.447 214 D N -0.004 120.438 120.400 0.070 0.000 2.097 214 D HA -0.103 4.538 4.640 0.002 0.000 0.195 214 D C 2.108 178.354 176.300 -0.089 0.000 0.989 214 D CA 1.296 55.319 54.000 0.038 0.000 0.827 214 D CB -0.186 40.651 40.800 0.061 0.000 0.966 214 D HN 0.350 nan 8.370 nan 0.000 0.456 215 L N -1.120 119.943 121.223 -0.267 0.000 2.131 215 L HA -0.086 4.255 4.340 0.002 0.000 0.206 215 L C 1.415 177.872 176.870 -0.689 0.000 1.087 215 L CA 0.921 55.396 54.840 -0.608 0.000 0.767 215 L CB -0.127 41.260 42.059 -1.120 0.000 0.917 215 L HN 0.098 nan 8.230 nan 0.000 0.441 216 Y N -2.638 117.697 120.300 0.059 0.000 2.563 216 Y HA 0.294 4.845 4.550 0.001 0.000 0.250 216 Y C 0.387 176.372 175.900 0.141 0.000 1.126 216 Y CA -1.106 57.048 58.100 0.090 0.000 1.231 216 Y CB 0.514 39.059 38.460 0.142 0.000 1.288 216 Y HN -0.214 nan 8.280 nan 0.000 0.537 217 L N 2.585 123.943 121.223 0.226 0.000 3.995 217 L HA -0.197 4.144 4.340 0.002 0.000 0.513 217 L C -2.725 174.378 176.870 0.388 0.000 1.147 217 L CA -0.575 54.423 54.840 0.264 0.000 0.703 217 L CB -1.159 40.959 42.059 0.098 0.000 1.306 217 L HN -0.002 nan 8.230 nan 0.000 0.779 218 P HA 0.110 nan 4.420 nan 0.000 0.270 218 P C 0.528 178.183 177.300 0.591 0.000 1.223 218 P CA -0.136 63.254 63.100 0.483 0.000 0.785 218 P CB 0.519 32.419 31.700 0.333 0.000 0.923 219 D N -0.465 120.231 120.400 0.495 0.000 2.323 219 D HA 0.044 4.685 4.640 0.002 0.000 0.209 219 D C 0.034 176.691 176.300 0.594 0.000 0.973 219 D CA 1.095 55.403 54.000 0.514 0.000 0.874 219 D CB 0.338 41.276 40.800 0.230 0.000 0.930 219 D HN 0.074 nan 8.370 nan 0.000 0.521 220 V N 1.414 121.626 119.914 0.497 0.000 2.711 220 V HA 0.254 4.376 4.120 0.002 0.000 0.304 220 V C -0.490 175.815 176.094 0.353 0.000 1.097 220 V CA -0.719 61.866 62.300 0.474 0.000 0.906 220 V CB 2.733 34.876 31.823 0.533 0.000 1.015 220 V HN -0.112 nan 8.190 nan 0.000 0.427 221 L N 3.668 125.050 121.223 0.265 0.000 2.264 221 L HA 0.435 4.776 4.340 0.002 0.000 0.287 221 L C -1.089 176.001 176.870 0.366 0.000 1.039 221 L CA -0.052 54.918 54.840 0.217 0.000 0.829 221 L CB 1.183 43.241 42.059 -0.003 0.000 1.211 221 L HN 0.744 nan 8.230 nan 0.000 0.427 222 W N 4.971 126.358 121.300 0.146 0.000 2.309 222 W HA 0.286 4.947 4.660 0.001 0.000 0.332 222 W C 0.391 176.772 176.519 -0.230 0.000 0.962 222 W CA -0.367 57.012 57.345 0.057 0.000 1.497 222 W CB 0.986 30.580 29.460 0.222 0.000 1.308 222 W HN 0.438 nan 8.180 nan 0.000 0.384 223 N N 2.713 121.093 118.700 -0.534 0.000 2.467 223 N HA 0.149 4.890 4.740 0.002 0.000 0.262 223 N C -1.049 174.165 175.510 -0.493 0.000 1.234 223 N CA 0.504 53.115 53.050 -0.731 0.000 0.952 223 N CB 0.884 38.337 38.487 -1.722 0.000 1.158 223 N HN 0.264 nan 8.380 nan 0.000 0.463 224 D N 1.292 121.504 120.400 -0.314 0.000 2.671 224 D HA 0.358 4.999 4.640 0.002 0.000 0.232 224 D C -0.236 176.041 176.300 -0.038 0.000 1.114 224 D CA -0.137 53.832 54.000 -0.051 0.000 0.858 224 D CB 0.872 41.805 40.800 0.221 0.000 1.544 224 D HN 0.525 nan 8.370 nan 0.000 0.471 225 M N 1.011 120.629 119.600 0.030 0.000 2.818 225 M HA -0.131 4.351 4.480 0.002 0.000 0.204 225 M C 0.527 176.825 176.300 -0.004 0.000 0.552 225 M CA 1.146 56.457 55.300 0.018 0.000 0.687 225 M CB -2.313 30.261 32.600 -0.044 0.000 2.512 225 M HN 0.860 nan 8.290 nan 0.000 0.563 226 G N -0.298 108.501 108.800 -0.001 0.000 2.781 226 G HA2 -0.184 3.777 3.960 0.002 0.000 0.683 226 G HA3 -0.184 3.777 3.960 0.002 0.000 0.683 226 G C -0.843 174.172 174.900 0.192 0.000 1.390 226 G CA -0.127 45.023 45.100 0.083 0.000 0.850 226 G HN 0.686 nan 8.290 nan 0.000 0.557 227 W N 1.697 123.051 121.300 0.091 0.000 2.666 227 W HA 0.565 5.226 4.660 0.003 0.000 0.334 227 W C -2.018 174.580 176.519 0.133 0.000 1.051 227 W CA -1.956 55.484 57.345 0.159 0.000 1.224 227 W CB 2.011 31.644 29.460 0.288 0.000 1.405 227 W HN 0.593 nan 8.180 nan 0.000 0.513 228 P HA -0.131 nan 4.420 nan 0.000 0.261 228 P C 0.526 177.875 177.300 0.081 0.000 1.173 228 P CA 0.805 63.845 63.100 -0.100 0.000 0.760 228 P CB 0.782 32.379 31.700 -0.172 0.000 0.783 229 E N 3.584 123.828 120.200 0.073 0.000 2.086 229 E HA -0.239 4.113 4.350 0.002 0.000 0.200 229 E C 1.495 178.162 176.600 0.112 0.000 1.012 229 E CA 1.872 58.333 56.400 0.102 0.000 0.812 229 E CB -0.343 29.387 29.700 0.051 0.000 0.743 229 E HN 0.419 nan 8.360 nan 0.000 0.453 230 K N -1.523 118.902 120.400 0.041 0.000 2.280 230 K HA -0.039 4.283 4.320 0.002 0.000 0.202 230 K C 1.652 178.334 176.600 0.136 0.000 1.047 230 K CA 1.029 57.344 56.287 0.046 0.000 0.942 230 K CB -0.033 32.393 32.500 -0.122 0.000 0.739 230 K HN 0.205 nan 8.250 nan 0.000 0.457 231 G N 0.099 109.020 108.800 0.202 0.000 3.126 231 G HA2 -0.027 3.935 3.960 0.002 0.000 0.224 231 G HA3 -0.027 3.935 3.960 0.002 0.000 0.224 231 G C 0.881 176.085 174.900 0.507 0.000 1.142 231 G CA -0.273 45.044 45.100 0.363 0.000 0.759 231 G HN 0.091 nan 8.290 nan 0.000 0.550 232 K N 0.527 121.178 120.400 0.419 0.000 2.063 232 K HA -0.083 4.239 4.320 0.002 0.000 0.208 232 K C 2.194 178.913 176.600 0.199 0.000 1.048 232 K CA 1.127 57.606 56.287 0.319 0.000 0.928 232 K CB 0.077 32.742 32.500 0.275 0.000 0.713 232 K HN 0.076 nan 8.250 nan 0.000 0.442 233 E N 1.028 121.342 120.200 0.190 0.000 2.153 233 E HA -0.179 4.172 4.350 0.002 0.000 0.194 233 E C 1.435 178.080 176.600 0.074 0.000 0.988 233 E CA 1.033 57.521 56.400 0.147 0.000 0.811 233 E CB -0.198 29.582 29.700 0.134 0.000 0.746 233 E HN 0.315 nan 8.360 nan 0.000 0.466 234 D N 0.581 121.012 120.400 0.051 0.000 2.221 234 D HA -0.147 4.494 4.640 0.002 0.000 0.204 234 D C 2.020 178.252 176.300 -0.114 0.000 0.982 234 D CA 0.524 54.519 54.000 -0.007 0.000 0.857 234 D CB -0.250 40.527 40.800 -0.039 0.000 0.934 234 D HN 0.248 nan 8.370 nan 0.000 0.475 235 L N 0.541 121.553 121.223 -0.352 0.000 2.201 235 L HA -0.118 4.223 4.340 0.002 0.000 0.212 235 L C 2.233 178.583 176.870 -0.866 0.000 1.105 235 L CA 0.890 55.205 54.840 -0.874 0.000 0.775 235 L CB -0.347 41.001 42.059 -1.184 0.000 0.913 235 L HN 0.030 nan 8.230 nan 0.000 0.440 236 K N -0.234 119.734 120.400 -0.720 0.000 2.057 236 K HA -0.170 4.151 4.320 0.002 0.000 0.207 236 K C 2.051 178.227 176.600 -0.708 0.000 1.049 236 K CA 1.507 57.210 56.287 -0.974 0.000 0.931 236 K CB -0.337 31.384 32.500 -1.298 0.000 0.714 236 K HN 0.247 nan 8.250 nan 0.000 0.440 237 Y N 1.298 121.410 120.300 -0.314 0.000 2.220 237 Y HA -0.112 4.440 4.550 0.003 0.000 0.291 237 Y C 2.370 178.222 175.900 -0.080 0.000 1.129 237 Y CA 0.692 58.701 58.100 -0.152 0.000 1.161 237 Y CB -0.436 37.956 38.460 -0.114 0.000 0.997 237 Y HN -0.029 nan 8.280 nan 0.000 0.522 238 L N -0.920 120.286 121.223 -0.028 0.000 2.017 238 L HA -0.210 4.131 4.340 0.002 0.000 0.208 238 L C 2.136 178.992 176.870 -0.022 0.000 1.073 238 L CA 1.575 56.366 54.840 -0.082 0.000 0.745 238 L CB -0.466 41.430 42.059 -0.271 0.000 0.894 238 L HN 0.208 nan 8.230 nan 0.000 0.432 239 F N -0.334 119.400 119.950 -0.360 0.000 2.134 239 F HA -0.246 4.283 4.527 0.002 0.000 0.299 239 F C 2.626 178.144 175.800 -0.470 0.000 1.097 239 F CA 0.326 57.994 58.000 -0.553 0.000 1.264 239 F CB -0.452 38.220 39.000 -0.547 0.000 1.001 239 F HN 0.268 nan 8.300 nan 0.000 0.479 240 A N -0.300 122.489 122.820 -0.053 0.000 1.933 240 A HA -0.272 4.049 4.320 0.002 0.000 0.218 240 A C 1.889 179.536 177.584 0.105 0.000 1.175 240 A CA 1.425 53.475 52.037 0.023 0.000 0.628 240 A CB -1.327 17.664 19.000 -0.014 0.000 0.814 240 A HN 0.527 nan 8.150 nan 0.000 0.444 241 Y N -1.282 119.014 120.300 -0.007 0.000 2.145 241 Y HA -0.263 4.289 4.550 0.003 0.000 0.286 241 Y C 2.222 178.155 175.900 0.054 0.000 1.145 241 Y CA 2.021 60.144 58.100 0.037 0.000 1.148 241 Y CB -0.590 37.894 38.460 0.039 0.000 0.981 241 Y HN 0.458 nan 8.280 nan 0.000 0.507 242 Y N -0.817 119.474 120.300 -0.015 0.000 2.114 242 Y HA -0.341 4.211 4.550 0.003 0.000 0.284 242 Y C 1.942 177.773 175.900 -0.114 0.000 1.143 242 Y CA 1.934 59.956 58.100 -0.129 0.000 1.135 242 Y CB -0.729 37.585 38.460 -0.243 0.000 0.980 242 Y HN 0.122 nan 8.280 nan 0.000 0.499 243 Y N 0.591 120.671 120.300 -0.367 0.000 2.352 243 Y HA -0.196 4.356 4.550 0.003 0.000 0.292 243 Y C 2.219 178.043 175.900 -0.127 0.000 1.136 243 Y CA 1.050 58.851 58.100 -0.499 0.000 1.227 243 Y CB -0.931 36.984 38.460 -0.907 0.000 0.991 243 Y HN 0.282 nan 8.280 nan 0.000 0.545 244 N N 0.101 118.870 118.700 0.115 0.000 2.331 244 N HA -0.091 4.651 4.740 0.002 0.000 0.180 244 N C 1.484 176.999 175.510 0.010 0.000 1.019 244 N CA 0.971 54.096 53.050 0.125 0.000 0.881 244 N CB -0.086 38.452 38.487 0.085 0.000 0.972 244 N HN 0.379 nan 8.380 nan 0.000 0.435 245 K N -1.007 119.343 120.400 -0.082 0.000 2.262 245 K HA 0.005 4.326 4.320 0.002 0.000 0.200 245 K C 0.071 176.684 176.600 0.021 0.000 1.049 245 K CA 0.551 56.786 56.287 -0.086 0.000 0.979 245 K CB 0.278 32.678 32.500 -0.168 0.000 0.773 245 K HN 0.069 nan 8.250 nan 0.000 0.474 246 H N -0.220 118.764 119.070 -0.143 0.000 2.596 246 H HA 0.210 4.767 4.556 0.002 0.000 0.240 246 H C -2.588 172.687 175.328 -0.088 0.000 1.406 246 H CA -2.679 53.293 56.048 -0.126 0.000 1.504 246 H CB 0.856 30.501 29.762 -0.194 0.000 1.688 246 H HN -0.125 nan 8.280 nan 0.000 0.546 247 P HA -0.148 nan 4.420 nan 0.000 0.217 247 P C 1.035 178.362 177.300 0.046 0.000 1.148 247 P CA 1.085 64.259 63.100 0.123 0.000 0.828 247 P CB 0.556 32.376 31.700 0.200 0.000 0.783 248 E N -0.403 119.781 120.200 -0.028 0.000 2.512 248 E HA 0.103 4.454 4.350 0.002 0.000 0.195 248 E C 1.292 177.790 176.600 -0.170 0.000 1.083 248 E CA 0.168 56.579 56.400 0.018 0.000 0.873 248 E CB -0.671 29.183 29.700 0.255 0.000 0.897 248 E HN 0.199 nan 8.360 nan 0.000 0.514 249 G N 0.924 109.309 108.800 -0.692 0.000 2.634 249 G HA2 0.303 4.265 3.960 0.002 0.000 0.255 249 G HA3 0.303 4.265 3.960 0.002 0.000 0.255 249 G C -0.096 174.922 174.900 0.196 0.000 1.205 249 G CA -0.049 44.850 45.100 -0.336 0.000 0.884 249 G HN 0.170 nan 8.290 nan 0.000 0.549 250 S N -2.049 113.900 115.700 0.416 0.000 2.579 250 S HA 0.726 5.198 4.470 0.002 0.000 0.272 250 S C -0.702 174.068 174.600 0.284 0.000 1.141 250 S CA -0.262 58.146 58.200 0.347 0.000 0.843 250 S CB 1.650 64.934 63.200 0.140 0.000 1.122 250 S HN 1.760 nan 8.310 nan 0.000 0.468 251 V N -0.153 119.777 119.914 0.027 0.000 2.962 251 V HA 0.782 4.904 4.120 0.002 0.000 0.313 251 V C -0.356 175.432 176.094 -0.511 0.000 1.099 251 V CA -0.988 61.225 62.300 -0.144 0.000 0.971 251 V CB 1.559 33.075 31.823 -0.513 0.000 1.028 251 V HN 1.150 nan 8.190 nan 0.000 0.430 252 N N 1.657 120.067 118.700 -0.483 0.000 2.443 252 N HA 0.278 5.019 4.740 0.002 0.000 0.294 252 N C 0.065 175.338 175.510 -0.395 0.000 1.289 252 N CA 0.227 52.636 53.050 -1.067 0.000 0.966 252 N CB 0.310 38.013 38.487 -1.307 0.000 1.122 252 N HN 0.898 nan 8.380 nan 0.000 0.569 253 D N -2.096 118.002 120.400 -0.504 0.000 2.525 253 D HA 0.108 4.750 4.640 0.002 0.000 0.229 253 D C -0.176 175.968 176.300 -0.260 0.000 1.202 253 D CA -0.212 53.606 54.000 -0.303 0.000 0.828 253 D CB -0.251 40.132 40.800 -0.695 0.000 1.008 253 D HN 0.469 nan 8.370 nan 0.000 0.493 254 R N 0.053 120.308 120.500 -0.408 0.000 2.791 254 R HA 0.228 4.570 4.340 0.002 0.000 0.357 254 R C -0.152 175.970 176.300 -0.296 0.000 1.173 254 R CA -0.287 55.592 56.100 -0.369 0.000 1.060 254 R CB -0.085 29.923 30.300 -0.486 0.000 1.406 254 R HN 0.185 nan 8.270 nan 0.000 0.580 255 W N -0.491 120.821 121.300 0.021 0.000 2.915 255 W HA 0.250 4.910 4.660 0.001 0.000 0.276 255 W C 1.361 177.954 176.519 0.124 0.000 1.215 255 W CA 0.354 57.779 57.345 0.133 0.000 1.514 255 W CB 0.511 30.051 29.460 0.132 0.000 1.017 255 W HN 0.317 nan 8.180 nan 0.000 0.598 256 G N 1.376 110.326 108.800 0.251 0.000 2.176 256 G HA2 -0.172 3.789 3.960 0.002 0.000 0.252 256 G HA3 -0.172 3.789 3.960 0.002 0.000 0.252 256 G C -0.094 174.860 174.900 0.090 0.000 1.024 256 G CA 0.338 45.524 45.100 0.144 0.000 0.755 256 G HN 0.464 nan 8.290 nan 0.000 0.507 257 V N -4.704 115.242 119.914 0.052 0.000 3.158 257 V HA 0.871 4.993 4.120 0.002 0.000 0.315 257 V C -0.579 175.319 176.094 -0.326 0.000 1.148 257 V CA -1.320 60.845 62.300 -0.225 0.000 1.042 257 V CB 1.137 32.760 31.823 -0.334 0.000 1.101 257 V HN -0.052 nan 8.190 nan 0.000 0.448 258 P HA -0.079 nan 4.420 nan 0.000 0.215 258 P C 0.259 177.422 177.300 -0.228 0.000 1.153 258 P CA 1.542 64.338 63.100 -0.507 0.000 0.853 258 P CB -0.137 31.074 31.700 -0.815 0.000 0.788 259 H N -0.478 118.430 119.070 -0.271 0.000 2.505 259 H HA 0.353 4.910 4.556 0.002 0.000 0.351 259 H C -0.488 174.841 175.328 0.001 0.000 1.151 259 H CA -0.388 55.602 56.048 -0.097 0.000 1.339 259 H CB 0.314 30.197 29.762 0.202 0.000 1.483 259 H HN 0.095 nan 8.280 nan 0.000 0.558 260 W N 3.614 124.342 121.300 -0.954 0.000 3.319 260 W HA 0.206 4.867 4.660 0.002 0.000 0.300 260 W C -1.388 174.711 176.519 -0.701 0.000 1.244 260 W CA -0.590 56.334 57.345 -0.701 0.000 1.193 260 W CB 0.604 29.842 29.460 -0.370 0.000 1.359 260 W HN 0.456 nan 8.180 nan 0.000 0.568 261 D N 1.167 121.454 120.400 -0.188 0.000 2.422 261 D HA 0.142 4.784 4.640 0.002 0.000 0.218 261 D C 0.051 176.562 176.300 0.353 0.000 1.047 261 D CA 1.167 55.143 54.000 -0.040 0.000 0.885 261 D CB 0.961 41.779 40.800 0.030 0.000 1.035 261 D HN 0.245 nan 8.370 nan 0.000 0.502 262 F N -0.771 119.403 119.950 0.373 0.000 2.665 262 F HA 0.504 5.033 4.527 0.002 0.000 0.308 262 F C -0.735 175.119 175.800 0.090 0.000 1.112 262 F CA -1.359 56.835 58.000 0.323 0.000 0.972 262 F CB 1.121 40.201 39.000 0.133 0.000 1.295 262 F HN -0.509 nan 8.300 nan 0.000 0.440 263 K N 0.871 121.349 120.400 0.130 0.000 2.109 263 K HA 0.765 5.087 4.320 0.002 0.000 0.243 263 K C -0.511 176.252 176.600 0.272 0.000 1.006 263 K CA -0.639 55.532 56.287 -0.193 0.000 0.917 263 K CB 1.845 34.051 32.500 -0.490 0.000 1.081 263 K HN 0.908 nan 8.250 nan 0.000 0.468 264 T N -2.629 112.011 114.554 0.144 0.000 2.906 264 T HA 0.769 5.121 4.350 0.002 0.000 0.295 264 T C -1.179 173.736 174.700 0.358 0.000 1.075 264 T CA -1.065 61.252 62.100 0.362 0.000 1.005 264 T CB 1.904 70.916 68.868 0.241 0.000 1.136 264 T HN 0.588 nan 8.240 nan 0.000 0.498 265 A N 0.951 124.087 122.820 0.526 0.000 2.455 265 A HA 0.747 5.069 4.320 0.002 0.000 0.300 265 A C -0.887 177.054 177.584 0.594 0.000 1.040 265 A CA -0.777 51.556 52.037 0.492 0.000 0.697 265 A CB 1.615 20.909 19.000 0.488 0.000 1.265 265 A HN 0.955 nan 8.150 nan 0.000 0.407 266 E N 2.015 122.520 120.200 0.508 0.000 2.155 266 E HA 0.565 4.917 4.350 0.002 0.000 0.264 266 E C -0.590 176.360 176.600 0.583 0.000 0.886 266 E CA -0.410 56.298 56.400 0.513 0.000 0.752 266 E CB 0.494 30.511 29.700 0.529 0.000 1.133 266 E HN 0.629 nan 8.360 nan 0.000 0.414 267 Y N 1.141 121.691 120.300 0.417 0.000 2.854 267 Y HA -0.499 4.052 4.550 0.002 0.000 0.466 267 Y C 1.699 177.739 175.900 0.234 0.000 1.170 267 Y CA 1.778 60.061 58.100 0.306 0.000 2.593 267 Y CB -0.978 37.595 38.460 0.189 0.000 1.203 267 Y HN 0.745 nan 8.280 nan 0.000 0.629 268 H N -0.478 118.859 119.070 0.445 0.000 2.491 268 H HA 0.070 4.627 4.556 0.002 0.000 0.290 268 H C 0.334 175.816 175.328 0.256 0.000 1.050 268 H CA 1.197 57.403 56.048 0.263 0.000 1.309 268 H CB -0.485 29.362 29.762 0.141 0.000 1.392 268 H HN 0.065 nan 8.280 nan 0.000 0.554 269 V N 3.525 123.642 119.914 0.338 0.000 2.446 269 V HA -0.057 4.064 4.120 0.002 0.000 0.276 269 V C 0.567 176.801 176.094 0.234 0.000 1.030 269 V CA -0.078 62.365 62.300 0.238 0.000 1.033 269 V CB 0.188 32.120 31.823 0.182 0.000 0.993 269 V HN 0.549 nan 8.190 nan 0.000 0.477 270 N N 2.414 121.203 118.700 0.148 0.000 2.776 270 N HA -0.236 4.505 4.740 0.002 0.000 0.250 270 N C -0.412 175.092 175.510 -0.011 0.000 1.112 270 N CA 0.683 53.769 53.050 0.061 0.000 0.733 270 N CB -1.429 37.086 38.487 0.046 0.000 1.097 270 N HN 0.786 nan 8.380 nan 0.000 0.558 271 Y N 2.825 123.111 120.300 -0.024 0.000 2.436 271 Y HA 0.255 4.806 4.550 0.002 0.000 0.336 271 Y C -1.483 174.268 175.900 -0.248 0.000 1.049 271 Y CA -1.241 56.778 58.100 -0.134 0.000 1.294 271 Y CB 0.684 39.099 38.460 -0.074 0.000 1.179 271 Y HN 0.051 nan 8.280 nan 0.000 0.520 272 P HA 0.159 nan 4.420 nan 0.000 0.279 272 P C 0.223 177.404 177.300 -0.199 0.000 1.239 272 P CA -0.136 62.633 63.100 -0.551 0.000 0.789 272 P CB 1.674 32.846 31.700 -0.879 0.000 0.933 273 G N 1.227 109.976 108.800 -0.086 0.000 2.494 273 G HA2 -0.028 3.934 3.960 0.002 0.000 0.216 273 G HA3 -0.028 3.934 3.960 0.002 0.000 0.216 273 G C 0.306 175.198 174.900 -0.012 0.000 1.140 273 G CA 0.491 45.593 45.100 0.004 0.000 0.801 273 G HN 0.604 nan 8.290 nan 0.000 0.536 274 D N -1.757 118.604 120.400 -0.065 0.000 2.812 274 D HA 0.322 4.963 4.640 0.002 0.000 0.318 274 D C -0.183 176.070 176.300 -0.080 0.000 1.234 274 D CA -0.850 53.125 54.000 -0.041 0.000 0.989 274 D CB 0.333 41.113 40.800 -0.033 0.000 1.442 274 D HN -0.095 nan 8.370 nan 0.000 0.537 275 L N 1.423 122.621 121.223 -0.041 0.000 2.525 275 L HA 0.214 4.555 4.340 0.002 0.000 0.278 275 L C -1.152 175.622 176.870 -0.160 0.000 1.218 275 L CA -0.657 54.153 54.840 -0.050 0.000 0.878 275 L CB 0.109 42.159 42.059 -0.016 0.000 1.127 275 L HN 0.440 nan 8.230 nan 0.000 0.492 276 P HA 0.115 nan 4.420 nan 0.000 0.252 276 P C 0.895 177.885 177.300 -0.516 0.000 1.211 276 P CA 0.883 63.660 63.100 -0.538 0.000 0.824 276 P CB 1.092 32.169 31.700 -1.039 0.000 1.077 277 G N -0.109 108.507 108.800 -0.308 0.000 2.176 277 G HA2 -0.208 3.753 3.960 0.002 0.000 0.232 277 G HA3 -0.208 3.753 3.960 0.002 0.000 0.232 277 G C -0.147 174.781 174.900 0.047 0.000 0.986 277 G CA 0.245 45.288 45.100 -0.095 0.000 0.643 277 G HN 0.534 nan 8.290 nan 0.000 0.522 278 Y N -1.988 118.432 120.300 0.199 0.000 2.597 278 Y HA 0.842 5.394 4.550 0.003 0.000 0.340 278 Y C -0.258 175.870 175.900 0.379 0.000 1.097 278 Y CA -2.442 55.831 58.100 0.289 0.000 1.037 278 Y CB 0.584 39.273 38.460 0.382 0.000 1.305 278 Y HN 0.085 nan 8.280 nan 0.000 0.463 279 K N 3.270 124.034 120.400 0.607 0.000 2.401 279 K HA 0.305 4.626 4.320 0.002 0.000 0.278 279 K C -0.952 176.116 176.600 0.780 0.000 1.018 279 K CA -0.264 56.352 56.287 0.548 0.000 0.981 279 K CB 0.157 32.914 32.500 0.428 0.000 0.933 279 K HN 0.820 nan 8.250 nan 0.000 0.477 280 W N 2.088 123.626 121.300 0.397 0.000 3.018 280 W HA 0.586 5.247 4.660 0.002 0.000 0.352 280 W C -1.418 175.295 176.519 0.324 0.000 1.230 280 W CA -0.780 56.803 57.345 0.397 0.000 1.162 280 W CB 0.707 30.353 29.460 0.310 0.000 1.483 280 W HN 0.621 nan 8.180 nan 0.000 0.584 281 E N 1.226 121.689 120.200 0.438 0.000 2.321 281 E HA 0.377 4.729 4.350 0.002 0.000 0.281 281 E C -2.309 174.585 176.600 0.490 0.000 0.910 281 E CA -0.609 55.906 56.400 0.191 0.000 0.770 281 E CB 2.695 32.597 29.700 0.337 0.000 1.225 281 E HN 0.289 nan 8.360 nan 0.000 0.417 282 F N 3.201 123.226 119.950 0.124 0.000 2.404 282 F HA 0.518 5.047 4.527 0.003 0.000 0.345 282 F C -0.470 175.491 175.800 0.268 0.000 1.110 282 F CA -0.000 58.200 58.000 0.334 0.000 1.130 282 F CB 1.727 40.923 39.000 0.328 0.000 1.129 282 F HN 0.310 nan 8.300 nan 0.000 0.500 283 T N 6.607 120.992 114.554 -0.282 0.000 2.900 283 T HA 0.816 5.168 4.350 0.002 0.000 0.295 283 T C -1.216 173.108 174.700 -0.627 0.000 1.044 283 T CA -0.620 61.310 62.100 -0.282 0.000 0.995 283 T CB 1.010 70.039 68.868 0.268 0.000 1.072 283 T HN 0.983 nan 8.240 nan 0.000 0.473 284 R N 1.253 121.400 120.500 -0.588 0.000 2.765 284 R HA 0.638 4.980 4.340 0.002 0.000 0.277 284 R C -0.276 175.516 176.300 -0.847 0.000 1.028 284 R CA -1.210 54.236 56.100 -1.090 0.000 0.860 284 R CB 0.185 29.558 30.300 -1.546 0.000 1.270 284 R HN 0.786 nan 8.270 nan 0.000 0.484 285 G N 0.341 108.540 108.800 -1.002 0.000 2.588 285 G HA2 0.382 4.343 3.960 0.002 0.000 0.281 285 G HA3 0.382 4.343 3.960 0.002 0.000 0.281 285 G C 0.572 175.288 174.900 -0.306 0.000 1.236 285 G CA -1.025 43.700 45.100 -0.625 0.000 0.969 285 G HN 0.541 nan 8.290 nan 0.000 0.504 286 I N 0.267 120.724 120.570 -0.187 0.000 2.439 286 I HA 0.067 4.238 4.170 0.002 0.000 0.251 286 I C 1.955 178.037 176.117 -0.059 0.000 1.139 286 I CA 1.023 62.260 61.300 -0.105 0.000 1.438 286 I CB -0.154 37.804 38.000 -0.069 0.000 1.085 286 I HN 0.510 nan 8.210 nan 0.000 0.427 287 G N -0.033 108.730 108.800 -0.062 0.000 2.940 287 G HA2 0.427 4.388 3.960 0.002 0.000 0.164 287 G HA3 0.427 4.388 3.960 0.002 0.000 0.164 287 G C 0.413 175.325 174.900 0.021 0.000 1.326 287 G CA -0.486 44.607 45.100 -0.012 0.000 1.020 287 G HN 0.064 nan 8.290 nan 0.000 0.586 288 L N 0.078 121.284 121.223 -0.028 0.000 2.592 288 L HA 0.282 4.623 4.340 0.002 0.000 0.227 288 L C 1.237 178.066 176.870 -0.068 0.000 1.127 288 L CA 0.214 55.020 54.840 -0.057 0.000 0.884 288 L CB 0.395 42.377 42.059 -0.128 0.000 1.065 288 L HN 0.296 nan 8.230 nan 0.000 0.457 289 S N -1.698 113.915 115.700 -0.144 0.000 2.648 289 S HA 0.511 4.982 4.470 0.002 0.000 0.305 289 S C 0.325 174.660 174.600 -0.441 0.000 1.094 289 S CA -0.572 57.522 58.200 -0.176 0.000 0.983 289 S CB 1.216 64.340 63.200 -0.126 0.000 1.101 289 S HN 0.060 nan 8.310 nan 0.000 0.514 290 F N 1.432 121.108 119.950 -0.456 0.000 2.343 290 F HA 0.338 4.866 4.527 0.003 0.000 0.286 290 F C 1.881 177.501 175.800 -0.301 0.000 1.057 290 F CA 0.451 58.096 58.000 -0.591 0.000 1.365 290 F CB -0.672 37.552 39.000 -1.293 0.000 1.114 290 F HN 0.681 nan 8.300 nan 0.000 0.545 291 G N -0.924 107.844 108.800 -0.054 0.000 2.569 291 G HA2 0.051 4.012 3.960 0.002 0.000 0.249 291 G HA3 0.051 4.012 3.960 0.002 0.000 0.249 291 G C -1.207 173.773 174.900 0.134 0.000 1.216 291 G CA -0.321 44.843 45.100 0.107 0.000 0.845 291 G HN 0.168 nan 8.290 nan 0.000 0.568 292 Y N 1.473 121.834 120.300 0.101 0.000 2.721 292 Y HA 0.171 4.722 4.550 0.002 0.000 0.329 292 Y C 0.044 175.959 175.900 0.026 0.000 1.211 292 Y CA -0.540 57.589 58.100 0.049 0.000 1.512 292 Y CB 0.517 39.027 38.460 0.084 0.000 1.249 292 Y HN 0.436 nan 8.280 nan 0.000 0.549 293 N N 5.634 124.025 118.700 -0.515 0.000 2.524 293 N HA 0.196 4.937 4.740 0.002 0.000 0.261 293 N C 0.460 175.477 175.510 -0.821 0.000 0.998 293 N CA -0.807 51.864 53.050 -0.631 0.000 0.915 293 N CB 0.777 39.024 38.487 -0.399 0.000 1.187 293 N HN 0.800 nan 8.380 nan 0.000 0.507 294 R N 2.291 122.221 120.500 -0.950 0.000 2.241 294 R HA 0.019 4.360 4.340 0.002 0.000 0.224 294 R C -0.239 175.902 176.300 -0.266 0.000 1.101 294 R CA 0.827 56.635 56.100 -0.487 0.000 0.995 294 R CB -0.152 30.034 30.300 -0.190 0.000 0.870 294 R HN 0.312 nan 8.270 nan 0.000 0.463 295 N N 1.184 119.642 118.700 -0.404 0.000 2.398 295 N HA 0.023 4.764 4.740 0.002 0.000 0.188 295 N C -0.532 174.792 175.510 -0.310 0.000 1.122 295 N CA 0.398 53.227 53.050 -0.369 0.000 0.866 295 N CB 0.343 38.456 38.487 -0.622 0.000 0.970 295 N HN 0.469 nan 8.380 nan 0.000 0.462 296 E N -0.156 119.889 120.200 -0.259 0.000 2.216 296 E HA 0.540 4.892 4.350 0.002 0.000 0.279 296 E C 0.275 176.941 176.600 0.111 0.000 0.997 296 E CA -0.619 55.711 56.400 -0.117 0.000 0.817 296 E CB 1.714 31.326 29.700 -0.147 0.000 1.096 296 E HN 0.103 nan 8.360 nan 0.000 0.393 297 G N 1.691 110.696 108.800 0.341 0.000 3.108 297 G HA2 0.294 4.256 3.960 0.002 0.000 0.268 297 G HA3 0.294 4.256 3.960 0.002 0.000 0.268 297 G C -1.954 172.982 174.900 0.059 0.000 1.361 297 G CA -1.105 44.065 45.100 0.118 0.000 1.047 297 G HN 0.263 nan 8.290 nan 0.000 0.540 298 P HA -0.110 nan 4.420 nan 0.000 0.218 298 P C 0.948 178.194 177.300 -0.090 0.000 1.148 298 P CA 1.300 64.379 63.100 -0.036 0.000 0.822 298 P CB 0.202 31.879 31.700 -0.038 0.000 0.784 299 E N -0.563 119.520 120.200 -0.195 0.000 2.267 299 E HA -0.193 4.159 4.350 0.002 0.000 0.197 299 E C 1.336 177.735 176.600 -0.335 0.000 0.998 299 E CA 1.277 57.492 56.400 -0.309 0.000 0.830 299 E CB -1.347 28.056 29.700 -0.494 0.000 0.751 299 E HN 0.609 nan 8.360 nan 0.000 0.491 300 H N -1.364 117.677 119.070 -0.047 0.000 2.586 300 H HA 0.335 4.893 4.556 0.003 0.000 0.273 300 H C 0.246 175.551 175.328 -0.037 0.000 0.997 300 H CA -0.184 55.834 56.048 -0.050 0.000 1.177 300 H CB 0.229 29.945 29.762 -0.077 0.000 1.471 300 H HN 0.042 nan 8.280 nan 0.000 0.538 301 M N 0.720 120.348 119.600 0.047 0.000 2.654 301 M HA 0.331 4.813 4.480 0.002 0.000 0.310 301 M C -0.591 175.700 176.300 -0.014 0.000 1.211 301 M CA -0.853 54.456 55.300 0.015 0.000 0.947 301 M CB 2.278 34.879 32.600 0.001 0.000 1.647 301 M HN -0.006 nan 8.290 nan 0.000 0.481 302 L N 0.937 122.142 121.223 -0.030 0.000 2.417 302 L HA 0.286 4.628 4.340 0.002 0.000 0.268 302 L C 0.547 177.367 176.870 -0.083 0.000 1.158 302 L CA -0.409 54.396 54.840 -0.058 0.000 0.819 302 L CB 1.111 43.127 42.059 -0.072 0.000 1.112 302 L HN 0.807 nan 8.230 nan 0.000 0.458 303 S N 0.953 116.587 115.700 -0.111 0.000 2.652 303 S HA 0.230 4.701 4.470 0.002 0.000 0.270 303 S C 1.112 175.607 174.600 -0.174 0.000 1.243 303 S CA -0.972 57.152 58.200 -0.126 0.000 0.999 303 S CB 1.593 64.710 63.200 -0.138 0.000 0.973 303 S HN 0.326 nan 8.310 nan 0.000 0.544 304 V N 1.695 121.510 119.914 -0.164 0.000 2.282 304 V HA -0.206 3.916 4.120 0.002 0.000 0.249 304 V C 2.597 178.490 176.094 -0.334 0.000 1.057 304 V CA 2.493 64.676 62.300 -0.195 0.000 1.032 304 V CB -1.383 30.363 31.823 -0.130 0.000 0.645 304 V HN 0.878 nan 8.190 nan 0.000 0.447 305 E N 0.044 120.012 120.200 -0.386 0.000 2.058 305 E HA -0.260 4.092 4.350 0.002 0.000 0.194 305 E C 2.235 178.272 176.600 -0.939 0.000 0.997 305 E CA 1.530 57.519 56.400 -0.685 0.000 0.801 305 E CB -0.434 28.909 29.700 -0.595 0.000 0.746 305 E HN 0.665 nan 8.360 nan 0.000 0.450 306 Q N -0.086 119.373 119.800 -0.569 0.000 2.124 306 Q HA -0.091 4.251 4.340 0.002 0.000 0.202 306 Q C 2.292 178.117 176.000 -0.290 0.000 0.977 306 Q CA 0.876 56.454 55.803 -0.374 0.000 0.850 306 Q CB -0.149 28.473 28.738 -0.193 0.000 0.901 306 Q HN 0.300 nan 8.270 nan 0.000 0.429 307 L N -0.272 120.770 121.223 -0.302 0.000 2.017 307 L HA -0.189 4.152 4.340 0.002 0.000 0.208 307 L C 2.331 178.983 176.870 -0.362 0.000 1.073 307 L CA 0.839 55.516 54.840 -0.272 0.000 0.745 307 L CB -0.410 41.498 42.059 -0.252 0.000 0.894 307 L HN 0.113 nan 8.230 nan 0.000 0.432 308 V N -0.817 118.788 119.914 -0.516 0.000 2.261 308 V HA -0.354 3.767 4.120 0.002 0.000 0.246 308 V C 2.186 178.012 176.094 -0.446 0.000 1.047 308 V CA 1.889 63.743 62.300 -0.744 0.000 1.015 308 V CB -0.786 30.377 31.823 -1.100 0.000 0.642 308 V HN 0.375 nan 8.190 nan 0.000 0.446 309 Y N 0.345 120.383 120.300 -0.437 0.000 2.207 309 Y HA -0.280 4.271 4.550 0.002 0.000 0.287 309 Y C 2.850 178.607 175.900 -0.239 0.000 1.156 309 Y CA 1.205 59.120 58.100 -0.308 0.000 1.182 309 Y CB -0.552 37.774 38.460 -0.224 0.000 0.979 309 Y HN 0.296 nan 8.280 nan 0.000 0.521 310 T N 0.729 115.249 114.554 -0.058 0.000 2.668 310 T HA -0.204 4.147 4.350 0.002 0.000 0.262 310 T C 1.879 176.544 174.700 -0.058 0.000 1.045 310 T CA 1.314 63.383 62.100 -0.051 0.000 1.152 310 T CB -0.649 68.210 68.868 -0.015 0.000 0.864 310 T HN 0.189 nan 8.240 nan 0.000 0.419 311 L N 1.414 122.548 121.223 -0.148 0.000 2.042 311 L HA -0.085 4.257 4.340 0.002 0.000 0.210 311 L C 2.399 179.183 176.870 -0.144 0.000 1.076 311 L CA 1.549 56.285 54.840 -0.173 0.000 0.749 311 L CB -0.673 41.197 42.059 -0.316 0.000 0.893 311 L HN 0.077 nan 8.230 nan 0.000 0.432 312 V N -0.220 119.589 119.914 -0.175 0.000 2.295 312 V HA -0.320 3.801 4.120 0.002 0.000 0.246 312 V C 2.299 178.353 176.094 -0.068 0.000 1.049 312 V CA 2.065 64.291 62.300 -0.124 0.000 1.024 312 V CB -0.788 30.940 31.823 -0.159 0.000 0.648 312 V HN 0.587 nan 8.190 nan 0.000 0.447 313 D N -0.267 120.105 120.400 -0.047 0.000 2.117 313 D HA -0.159 4.483 4.640 0.002 0.000 0.197 313 D C 2.027 178.380 176.300 0.089 0.000 0.987 313 D CA 1.440 55.453 54.000 0.022 0.000 0.829 313 D CB -0.015 40.812 40.800 0.046 0.000 0.961 313 D HN 0.195 nan 8.370 nan 0.000 0.460 314 V N -0.220 119.733 119.914 0.064 0.000 2.295 314 V HA -0.217 3.905 4.120 0.002 0.000 0.246 314 V C 2.527 178.556 176.094 -0.108 0.000 1.049 314 V CA 1.317 63.608 62.300 -0.014 0.000 1.024 314 V CB -0.391 31.380 31.823 -0.087 0.000 0.648 314 V HN 0.180 nan 8.190 nan 0.000 0.447 315 V N 0.920 120.778 119.914 -0.093 0.000 2.407 315 V HA -0.212 3.909 4.120 0.002 0.000 0.248 315 V C 2.657 178.747 176.094 -0.007 0.000 1.055 315 V CA 2.213 64.462 62.300 -0.085 0.000 1.049 315 V CB -0.769 31.005 31.823 -0.081 0.000 0.662 315 V HN 0.769 nan 8.190 nan 0.000 0.455 316 S N -0.304 115.417 115.700 0.034 0.000 2.474 316 S HA -0.116 4.355 4.470 0.002 0.000 0.235 316 S C 1.562 176.242 174.600 0.134 0.000 0.997 316 S CA 0.962 59.221 58.200 0.098 0.000 0.949 316 S CB -0.321 62.932 63.200 0.088 0.000 0.766 316 S HN 0.659 nan 8.310 nan 0.000 0.517 317 K N 0.374 120.862 120.400 0.146 0.000 2.399 317 K HA 0.364 4.686 4.320 0.002 0.000 0.204 317 K C 0.994 177.771 176.600 0.296 0.000 1.023 317 K CA 0.294 56.718 56.287 0.228 0.000 1.127 317 K CB 0.346 33.037 32.500 0.318 0.000 0.856 317 K HN 0.462 nan 8.250 nan 0.000 0.514 318 G N 0.696 109.572 108.800 0.126 0.000 2.157 318 G HA2 -0.233 3.729 3.960 0.002 0.000 0.248 318 G HA3 -0.233 3.729 3.960 0.002 0.000 0.248 318 G C 0.342 175.120 174.900 -0.205 0.000 0.979 318 G CA -0.141 44.995 45.100 0.061 0.000 0.650 318 G HN 0.499 nan 8.290 nan 0.000 0.529 319 G N -0.807 107.650 108.800 -0.571 0.000 2.552 319 G HA2 0.609 4.571 3.960 0.002 0.000 0.318 319 G HA3 0.609 4.571 3.960 0.002 0.000 0.318 319 G C -0.534 173.994 174.900 -0.620 0.000 1.240 319 G CA -0.555 43.867 45.100 -1.129 0.000 1.002 319 G HN 0.264 nan 8.290 nan 0.000 0.493 320 N N -1.405 116.956 118.700 -0.566 0.000 2.384 320 N HA 0.530 5.271 4.740 0.002 0.000 0.301 320 N C -1.124 174.272 175.510 -0.191 0.000 1.133 320 N CA -0.604 52.244 53.050 -0.336 0.000 0.853 320 N CB 2.138 40.353 38.487 -0.453 0.000 1.241 320 N HN 0.376 nan 8.380 nan 0.000 0.502 321 L N 1.703 122.906 121.223 -0.032 0.000 2.272 321 L HA 0.553 4.894 4.340 0.002 0.000 0.289 321 L C -1.322 175.593 176.870 0.075 0.000 1.032 321 L CA -0.645 54.243 54.840 0.080 0.000 0.810 321 L CB 0.745 42.859 42.059 0.091 0.000 1.205 321 L HN 0.434 nan 8.230 nan 0.000 0.422 322 L N 6.291 127.513 121.223 -0.002 0.000 2.321 322 L HA 0.475 4.816 4.340 0.002 0.000 0.272 322 L C -1.038 175.784 176.870 -0.081 0.000 1.050 322 L CA -0.278 54.475 54.840 -0.144 0.000 0.893 322 L CB 0.837 42.751 42.059 -0.242 0.000 1.272 322 L HN 0.710 nan 8.230 nan 0.000 0.435 323 L N 4.432 125.661 121.223 0.010 0.000 2.319 323 L HA 0.400 4.742 4.340 0.002 0.000 0.280 323 L C 0.033 176.917 176.870 0.023 0.000 1.099 323 L CA 0.265 55.123 54.840 0.031 0.000 0.828 323 L CB 0.800 42.972 42.059 0.188 0.000 1.150 323 L HN 0.731 nan 8.230 nan 0.000 0.442 324 N N 3.228 121.931 118.700 0.005 0.000 2.499 324 N HA 0.449 5.190 4.740 0.002 0.000 0.281 324 N C -1.390 174.082 175.510 -0.063 0.000 1.098 324 N CA -0.383 52.688 53.050 0.035 0.000 0.979 324 N CB 1.156 39.637 38.487 -0.009 0.000 1.121 324 N HN 0.413 nan 8.380 nan 0.000 0.466 325 V N 1.775 121.653 119.914 -0.060 0.000 2.448 325 V HA 0.616 4.738 4.120 0.002 0.000 0.295 325 V C 0.398 176.444 176.094 -0.080 0.000 1.025 325 V CA -0.776 61.468 62.300 -0.094 0.000 0.859 325 V CB 1.524 33.268 31.823 -0.131 0.000 0.988 325 V HN 0.836 nan 8.190 nan 0.000 0.431 326 G N 6.167 114.939 108.800 -0.045 0.000 2.716 326 G HA2 0.616 4.577 3.960 0.002 0.000 0.333 326 G HA3 0.616 4.577 3.960 0.002 0.000 0.333 326 G C -2.879 172.030 174.900 0.016 0.000 1.168 326 G CA -1.339 43.789 45.100 0.046 0.000 1.064 326 G HN 0.483 nan 8.290 nan 0.000 0.479 327 P HA 0.164 nan 4.420 nan 0.000 0.273 327 P C 0.177 177.470 177.300 -0.013 0.000 1.250 327 P CA -0.203 62.764 63.100 -0.222 0.000 0.793 327 P CB 1.063 32.396 31.700 -0.612 0.000 1.011 328 K N 0.071 120.428 120.400 -0.071 0.000 2.090 328 K HA 0.304 4.625 4.320 0.002 0.000 0.250 328 K C 1.811 178.660 176.600 0.415 0.000 1.004 328 K CA -0.303 55.965 56.287 -0.032 0.000 0.919 328 K CB 0.173 32.538 32.500 -0.225 0.000 1.045 328 K HN 0.500 nan 8.250 nan 0.000 0.471 329 G N 1.146 110.150 108.800 0.340 0.000 2.479 329 G HA2 -0.247 3.715 3.960 0.002 0.000 0.220 329 G HA3 -0.247 3.715 3.960 0.002 0.000 0.220 329 G C 0.814 175.981 174.900 0.445 0.000 1.115 329 G CA 1.101 46.477 45.100 0.461 0.000 0.757 329 G HN 0.793 nan 8.290 nan 0.000 0.560 330 D N -1.031 119.561 120.400 0.319 0.000 2.340 330 D HA 0.221 4.862 4.640 0.002 0.000 0.220 330 D C 1.633 178.134 176.300 0.336 0.000 1.039 330 D CA 0.503 54.653 54.000 0.249 0.000 0.866 330 D CB -0.499 40.400 40.800 0.165 0.000 0.913 330 D HN 0.457 nan 8.370 nan 0.000 0.523 331 G N 0.103 109.213 108.800 0.517 0.000 2.132 331 G HA2 -0.225 3.737 3.960 0.002 0.000 0.234 331 G HA3 -0.225 3.737 3.960 0.002 0.000 0.234 331 G C 0.333 175.564 174.900 0.551 0.000 0.989 331 G CA 0.441 45.878 45.100 0.561 0.000 0.676 331 G HN 0.805 nan 8.290 nan 0.000 0.522 332 T N -1.273 113.480 114.554 0.332 0.000 2.925 332 T HA 0.755 5.107 4.350 0.002 0.000 0.285 332 T C 0.239 174.965 174.700 0.044 0.000 1.021 332 T CA -0.979 61.261 62.100 0.232 0.000 1.042 332 T CB 2.354 71.289 68.868 0.112 0.000 1.037 332 T HN 0.440 nan 8.240 nan 0.000 0.481 333 I N 3.103 123.645 120.570 -0.048 0.000 2.315 333 I HA 0.302 4.473 4.170 0.002 0.000 0.291 333 I C -2.198 173.844 176.117 -0.125 0.000 1.006 333 I CA -2.620 58.561 61.300 -0.199 0.000 1.265 333 I CB 1.412 39.206 38.000 -0.344 0.000 1.387 333 I HN 0.452 nan 8.210 nan 0.000 0.475 334 P HA -0.014 nan 4.420 nan 0.000 0.264 334 P C 0.226 177.507 177.300 -0.032 0.000 1.183 334 P CA -0.016 63.041 63.100 -0.073 0.000 0.763 334 P CB 0.617 32.297 31.700 -0.033 0.000 0.807 335 D N 1.980 122.374 120.400 -0.010 0.000 2.133 335 D HA -0.157 4.485 4.640 0.002 0.000 0.195 335 D C 1.889 178.189 176.300 0.001 0.000 0.997 335 D CA 1.354 55.351 54.000 -0.004 0.000 0.840 335 D CB -0.126 40.677 40.800 0.006 0.000 0.947 335 D HN 0.380 nan 8.370 nan 0.000 0.452 336 L N 0.596 121.827 121.223 0.013 0.000 2.129 336 L HA -0.238 4.104 4.340 0.002 0.000 0.212 336 L C 2.600 179.470 176.870 0.001 0.000 1.087 336 L CA 1.263 56.110 54.840 0.012 0.000 0.757 336 L CB -0.255 41.820 42.059 0.028 0.000 0.896 336 L HN 0.081 nan 8.230 nan 0.000 0.434 337 Q N -0.562 119.236 119.800 -0.003 0.000 2.033 337 Q HA -0.203 4.138 4.340 0.002 0.000 0.196 337 Q C 2.202 178.194 176.000 -0.013 0.000 0.970 337 Q CA 1.046 56.841 55.803 -0.014 0.000 0.828 337 Q CB -0.026 28.695 28.738 -0.028 0.000 0.895 337 Q HN 0.336 nan 8.270 nan 0.000 0.440 338 K N 1.412 121.798 120.400 -0.024 0.000 2.020 338 K HA -0.277 4.044 4.320 0.002 0.000 0.212 338 K C 2.029 178.630 176.600 0.001 0.000 1.050 338 K CA 1.804 58.079 56.287 -0.019 0.000 0.929 338 K CB -0.090 32.389 32.500 -0.035 0.000 0.714 338 K HN 0.172 nan 8.250 nan 0.000 0.443 339 E N 0.398 120.596 120.200 -0.002 0.000 2.097 339 E HA -0.266 4.085 4.350 0.002 0.000 0.196 339 E C 2.010 178.611 176.600 0.001 0.000 1.000 339 E CA 1.517 57.917 56.400 0.001 0.000 0.804 339 E CB 0.040 29.739 29.700 -0.003 0.000 0.740 339 E HN 0.316 nan 8.360 nan 0.000 0.454 340 R N -0.087 120.410 120.500 -0.005 0.000 2.090 340 R HA 0.010 4.352 4.340 0.002 0.000 0.228 340 R C 2.620 178.924 176.300 0.008 0.000 1.110 340 R CA 0.873 56.964 56.100 -0.015 0.000 0.973 340 R CB -0.150 30.132 30.300 -0.031 0.000 0.869 340 R HN 0.254 nan 8.270 nan 0.000 0.440 341 L N 0.509 121.756 121.223 0.039 0.000 2.046 341 L HA -0.190 4.152 4.340 0.002 0.000 0.208 341 L C 2.204 179.134 176.870 0.100 0.000 1.077 341 L CA 1.271 56.169 54.840 0.096 0.000 0.747 341 L CB -0.330 41.803 42.059 0.124 0.000 0.896 341 L HN 0.232 nan 8.230 nan 0.000 0.432 342 L N -0.876 120.386 121.223 0.066 0.000 2.109 342 L HA -0.090 4.252 4.340 0.002 0.000 0.207 342 L C 2.639 179.550 176.870 0.069 0.000 1.086 342 L CA 1.144 56.025 54.840 0.067 0.000 0.760 342 L CB -1.016 41.069 42.059 0.043 0.000 0.910 342 L HN 0.298 nan 8.230 nan 0.000 0.437 343 G N 0.221 109.048 108.800 0.045 0.000 2.422 343 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 343 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 343 G C 1.564 176.505 174.900 0.069 0.000 1.146 343 G CA 0.582 45.709 45.100 0.044 0.000 0.769 343 G HN 0.202 nan 8.290 nan 0.000 0.547 344 L N 1.569 122.814 121.223 0.036 0.000 2.056 344 L HA 0.188 4.530 4.340 0.002 0.000 0.207 344 L C 2.756 179.715 176.870 0.148 0.000 1.078 344 L CA 2.308 57.160 54.840 0.020 0.000 0.749 344 L CB -1.017 40.981 42.059 -0.102 0.000 0.901 344 L HN 0.149 nan 8.230 nan 0.000 0.433 345 G N -1.395 107.506 108.800 0.168 0.000 2.432 345 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 345 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 345 G C 1.475 176.486 174.900 0.185 0.000 1.135 345 G CA 0.760 45.985 45.100 0.208 0.000 0.767 345 G HN 0.494 nan 8.290 nan 0.000 0.550 346 E N -0.854 119.443 120.200 0.162 0.000 2.077 346 E HA -0.131 4.221 4.350 0.002 0.000 0.193 346 E C 1.953 178.670 176.600 0.195 0.000 0.989 346 E CA 0.891 57.377 56.400 0.144 0.000 0.800 346 E CB -0.227 29.544 29.700 0.119 0.000 0.746 346 E HN 0.652 nan 8.360 nan 0.000 0.452 347 W N 0.631 121.969 121.300 0.065 0.000 2.402 347 W HA -0.071 4.590 4.660 0.002 0.000 0.286 347 W C 1.437 178.037 176.519 0.134 0.000 1.221 347 W CA 0.910 58.330 57.345 0.125 0.000 1.257 347 W CB 0.058 29.556 29.460 0.063 0.000 1.120 347 W HN 0.001 nan 8.180 nan 0.000 0.551 348 L N 0.251 121.648 121.223 0.290 0.000 2.109 348 L HA -0.096 4.246 4.340 0.002 0.000 0.207 348 L C 2.684 179.587 176.870 0.056 0.000 1.086 348 L CA 1.157 56.077 54.840 0.134 0.000 0.760 348 L CB -0.733 41.490 42.059 0.274 0.000 0.910 348 L HN -0.137 nan 8.230 nan 0.000 0.437 349 R N 0.007 120.554 120.500 0.078 0.000 2.120 349 R HA -0.207 4.135 4.340 0.002 0.000 0.234 349 R C 2.266 178.522 176.300 -0.074 0.000 1.123 349 R CA 1.476 57.598 56.100 0.038 0.000 0.975 349 R CB -0.069 30.254 30.300 0.038 0.000 0.866 349 R HN 0.251 nan 8.270 nan 0.000 0.446 350 K N -0.742 119.543 120.400 -0.192 0.000 2.098 350 K HA -0.075 4.246 4.320 0.002 0.000 0.203 350 K C 0.697 176.930 176.600 -0.611 0.000 1.051 350 K CA 1.065 57.104 56.287 -0.413 0.000 0.957 350 K CB 0.258 32.457 32.500 -0.502 0.000 0.738 350 K HN 0.108 nan 8.250 nan 0.000 0.447 351 Y N -0.519 119.424 120.300 -0.596 0.000 2.531 351 Y HA 0.290 4.842 4.550 0.002 0.000 0.249 351 Y C 1.702 177.194 175.900 -0.679 0.000 1.168 351 Y CA -0.120 57.492 58.100 -0.814 0.000 1.226 351 Y CB 0.504 38.033 38.460 -1.552 0.000 1.177 351 Y HN 0.166 nan 8.280 nan 0.000 0.527 352 G N 0.577 109.208 108.800 -0.282 0.000 2.597 352 G HA2 -0.422 3.539 3.960 0.002 0.000 0.222 352 G HA3 -0.422 3.539 3.960 0.002 0.000 0.222 352 G C 1.365 176.194 174.900 -0.119 0.000 1.135 352 G CA 1.847 46.858 45.100 -0.148 0.000 0.759 352 G HN 0.379 nan 8.290 nan 0.000 0.595 353 D N 0.387 120.760 120.400 -0.044 0.000 2.309 353 D HA 0.140 4.782 4.640 0.002 0.000 0.212 353 D C 2.306 178.316 176.300 -0.484 0.000 0.968 353 D CA 1.027 55.006 54.000 -0.034 0.000 0.882 353 D CB -0.243 40.665 40.800 0.180 0.000 0.918 353 D HN 0.308 nan 8.370 nan 0.000 0.503 354 A N -0.656 121.656 122.820 -0.847 0.000 2.345 354 A HA 0.221 4.542 4.320 0.002 0.000 0.225 354 A C 1.388 178.564 177.584 -0.680 0.000 1.243 354 A CA -0.090 51.070 52.037 -1.462 0.000 0.875 354 A CB 0.115 18.246 19.000 -1.449 0.000 0.929 354 A HN 0.178 nan 8.150 nan 0.000 0.502 355 I N -2.261 118.033 120.570 -0.460 0.000 3.674 355 I HA 0.157 4.328 4.170 0.002 0.000 0.248 355 I C 0.411 176.402 176.117 -0.210 0.000 1.134 355 I CA -0.081 61.020 61.300 -0.331 0.000 1.519 355 I CB -1.356 36.382 38.000 -0.437 0.000 1.598 355 I HN 0.262 nan 8.210 nan 0.000 0.442 356 Y N 2.024 122.311 120.300 -0.022 0.000 2.805 356 Y HA 0.188 4.740 4.550 0.002 0.000 0.337 356 Y C 1.718 177.634 175.900 0.028 0.000 1.252 356 Y CA 0.896 59.010 58.100 0.023 0.000 1.515 356 Y CB -0.084 38.401 38.460 0.041 0.000 1.305 356 Y HN 0.533 nan 8.280 nan 0.000 0.600 357 G N 1.518 110.457 108.800 0.232 0.000 2.244 357 G HA2 -0.331 3.631 3.960 0.002 0.000 0.274 357 G HA3 -0.331 3.631 3.960 0.002 0.000 0.274 357 G C 0.198 175.177 174.900 0.131 0.000 1.002 357 G CA 0.560 45.755 45.100 0.158 0.000 0.740 357 G HN 0.904 nan 8.290 nan 0.000 0.516 358 T N -2.681 111.938 114.554 0.108 0.000 2.862 358 T HA 0.752 5.104 4.350 0.002 0.000 0.276 358 T C 0.295 175.058 174.700 0.106 0.000 0.974 358 T CA 0.142 62.316 62.100 0.123 0.000 0.966 358 T CB 2.164 71.100 68.868 0.113 0.000 1.072 358 T HN 0.372 nan 8.240 nan 0.000 0.538 359 S N -0.161 115.616 115.700 0.129 0.000 2.638 359 S HA 0.667 5.138 4.470 0.002 0.000 0.302 359 S C 0.269 174.960 174.600 0.152 0.000 1.096 359 S CA -0.769 57.504 58.200 0.121 0.000 0.953 359 S CB 1.540 64.812 63.200 0.120 0.000 1.107 359 S HN 0.979 nan 8.310 nan 0.000 0.503 360 V N 0.221 120.221 119.914 0.144 0.000 3.319 360 V HA 0.523 4.644 4.120 0.002 0.000 0.303 360 V C -0.001 176.245 176.094 0.254 0.000 1.094 360 V CA -0.223 62.185 62.300 0.181 0.000 1.106 360 V CB 0.290 32.194 31.823 0.135 0.000 1.099 360 V HN 0.900 nan 8.190 nan 0.000 0.476 361 W N 0.553 121.879 121.300 0.044 0.000 3.154 361 W HA 0.487 5.148 4.660 0.002 0.000 0.454 361 W C 1.613 178.113 176.519 -0.032 0.000 1.488 361 W CA -0.341 57.001 57.345 -0.005 0.000 1.275 361 W CB 1.019 30.461 29.460 -0.030 0.000 2.277 361 W HN 0.742 nan 8.180 nan 0.000 0.683 362 E N 0.698 120.387 120.200 -0.851 0.000 2.204 362 E HA -0.100 4.251 4.350 0.002 0.000 0.194 362 E C 0.089 176.414 176.600 -0.459 0.000 0.989 362 E CA 1.001 56.946 56.400 -0.757 0.000 0.824 362 E CB 0.073 29.061 29.700 -1.186 0.000 0.756 362 E HN 0.290 nan 8.360 nan 0.000 0.477 363 R N -0.644 119.640 120.500 -0.360 0.000 2.710 363 R HA 0.356 4.698 4.340 0.002 0.000 0.270 363 R C 0.721 177.137 176.300 0.193 0.000 1.021 363 R CA -0.404 55.639 56.100 -0.094 0.000 0.889 363 R CB 0.446 30.657 30.300 -0.149 0.000 1.243 363 R HN 0.058 nan 8.270 nan 0.000 0.464 364 C N -1.837 117.593 119.300 0.217 0.000 2.551 364 C HA 0.492 4.954 4.460 0.002 0.000 0.277 364 C C 0.464 175.667 174.990 0.355 0.000 1.349 364 C CA -0.141 59.053 59.018 0.293 0.000 1.750 364 C CB -0.858 26.976 27.740 0.157 0.000 2.058 364 C HN 0.615 nan 8.230 nan 0.000 0.518 365 C N 0.898 120.397 119.300 0.332 0.000 2.994 365 C HA 0.934 5.395 4.460 0.002 0.000 0.305 365 C C 0.190 175.322 174.990 0.238 0.000 1.251 365 C CA 0.273 59.395 59.018 0.173 0.000 1.478 365 C CB 0.960 28.736 27.740 0.061 0.000 1.922 365 C HN 0.908 nan 8.230 nan 0.000 0.472 366 A N 1.477 124.313 122.820 0.028 0.000 2.557 366 A HA 1.007 5.328 4.320 0.002 0.000 0.292 366 A C -1.719 175.799 177.584 -0.111 0.000 1.139 366 A CA -0.660 51.404 52.037 0.046 0.000 0.665 366 A CB 1.525 20.642 19.000 0.195 0.000 1.285 366 A HN 1.057 nan 8.150 nan 0.000 0.433 367 K N -0.820 119.533 120.400 -0.078 0.000 2.556 367 K HA 0.701 5.023 4.320 0.002 0.000 0.274 367 K C -0.576 175.991 176.600 -0.056 0.000 0.966 367 K CA -0.183 56.040 56.287 -0.106 0.000 0.865 367 K CB 1.515 33.974 32.500 -0.067 0.000 1.444 367 K HN 0.970 nan 8.250 nan 0.000 0.433 368 T N -1.806 112.726 114.554 -0.037 0.000 2.882 368 T HA 0.137 4.488 4.350 0.002 0.000 0.287 368 T C 1.026 175.747 174.700 0.035 0.000 1.014 368 T CA -0.496 61.626 62.100 0.036 0.000 1.049 368 T CB 1.302 70.234 68.868 0.107 0.000 1.001 368 T HN 0.761 nan 8.240 nan 0.000 0.525 369 E N 0.868 121.098 120.200 0.050 0.000 2.136 369 E HA -0.265 4.086 4.350 0.002 0.000 0.202 369 E C 1.030 177.648 176.600 0.030 0.000 1.019 369 E CA 2.110 58.533 56.400 0.039 0.000 0.819 369 E CB -0.125 29.602 29.700 0.045 0.000 0.739 369 E HN 0.924 nan 8.360 nan 0.000 0.458 370 D N -2.230 118.191 120.400 0.035 0.000 2.358 370 D HA 0.135 4.777 4.640 0.002 0.000 0.224 370 D C 0.904 177.215 176.300 0.018 0.000 1.123 370 D CA 0.566 54.582 54.000 0.026 0.000 0.833 370 D CB 0.591 41.410 40.800 0.031 0.000 0.946 370 D HN 0.207 nan 8.370 nan 0.000 0.505 371 G N -0.487 108.320 108.800 0.012 0.000 2.141 371 G HA2 -0.265 3.697 3.960 0.002 0.000 0.242 371 G HA3 -0.265 3.697 3.960 0.002 0.000 0.242 371 G C 0.318 175.204 174.900 -0.022 0.000 0.982 371 G CA 0.175 45.270 45.100 -0.007 0.000 0.662 371 G HN 0.417 nan 8.290 nan 0.000 0.527 372 T N 1.938 116.489 114.554 -0.006 0.000 2.884 372 T HA 0.431 4.783 4.350 0.002 0.000 0.298 372 T C 0.311 174.943 174.700 -0.114 0.000 0.998 372 T CA -0.092 61.992 62.100 -0.026 0.000 1.124 372 T CB 1.463 70.379 68.868 0.080 0.000 0.931 372 T HN 0.241 nan 8.240 nan 0.000 0.531 373 E N 2.271 122.363 120.200 -0.180 0.000 2.331 373 E HA 0.354 4.706 4.350 0.002 0.000 0.272 373 E C -0.179 176.196 176.600 -0.375 0.000 1.036 373 E CA -0.108 56.147 56.400 -0.241 0.000 0.864 373 E CB 1.180 30.744 29.700 -0.227 0.000 1.035 373 E HN 0.499 nan 8.360 nan 0.000 0.408 374 I N 2.926 123.227 120.570 -0.448 0.000 2.569 374 I HA 0.359 4.531 4.170 0.002 0.000 0.296 374 I C 0.053 175.780 176.117 -0.649 0.000 1.028 374 I CA -0.882 60.000 61.300 -0.696 0.000 1.082 374 I CB 1.534 38.956 38.000 -0.962 0.000 1.264 374 I HN 0.047 nan 8.210 nan 0.000 0.429 375 R N 4.640 124.740 120.500 -0.667 0.000 2.750 375 R HA 0.627 4.969 4.340 0.002 0.000 0.281 375 R C -1.488 174.482 176.300 -0.551 0.000 0.972 375 R CA -0.844 54.971 56.100 -0.476 0.000 0.912 375 R CB 1.971 32.134 30.300 -0.229 0.000 1.187 375 R HN 0.363 nan 8.270 nan 0.000 0.464 376 F N -0.017 119.947 119.950 0.023 0.000 2.522 376 F HA 0.578 5.106 4.527 0.002 0.000 0.324 376 F C 0.934 176.786 175.800 0.086 0.000 1.077 376 F CA -0.586 57.438 58.000 0.039 0.000 0.944 376 F CB 2.244 41.329 39.000 0.142 0.000 1.175 376 F HN 0.470 nan 8.300 nan 0.000 0.468 377 T N -0.411 114.310 114.554 0.279 0.000 2.865 377 T HA 0.761 5.112 4.350 0.002 0.000 0.294 377 T C -1.126 173.723 174.700 0.250 0.000 1.119 377 T CA -1.075 61.175 62.100 0.250 0.000 1.007 377 T CB 2.603 71.582 68.868 0.186 0.000 1.225 377 T HN 0.838 nan 8.240 nan 0.000 0.515 378 R N -0.261 120.384 120.500 0.241 0.000 2.740 378 R HA 0.689 5.030 4.340 0.002 0.000 0.273 378 R C -1.772 174.644 176.300 0.193 0.000 0.998 378 R CA -0.883 55.299 56.100 0.137 0.000 0.900 378 R CB 1.748 32.124 30.300 0.126 0.000 1.223 378 R HN 0.743 nan 8.270 nan 0.000 0.466 379 K N 3.262 123.726 120.400 0.106 0.000 2.764 379 K HA 0.294 4.616 4.320 0.002 0.000 0.239 379 K C -0.774 175.854 176.600 0.047 0.000 1.048 379 K CA -0.518 55.850 56.287 0.136 0.000 1.057 379 K CB 0.779 33.432 32.500 0.256 0.000 1.251 379 K HN 0.870 nan 8.250 nan 0.000 0.524 380 C N 0.218 119.551 119.300 0.055 0.000 0.175 380 C HA -0.347 4.114 4.460 0.002 0.000 0.017 380 C C 1.998 176.993 174.990 0.008 0.000 0.172 380 C CA 1.403 60.443 59.018 0.036 0.000 0.499 380 C CB -1.409 26.351 27.740 0.033 0.000 3.212 380 C HN 1.057 nan 8.230 nan 0.000 1.118 381 N N 1.200 119.890 118.700 -0.017 0.000 2.416 381 N HA 0.016 4.757 4.740 0.002 0.000 0.177 381 N C 0.303 175.739 175.510 -0.124 0.000 1.036 381 N CA 0.310 53.334 53.050 -0.042 0.000 0.901 381 N CB -0.138 38.332 38.487 -0.028 0.000 0.976 381 N HN 0.677 nan 8.380 nan 0.000 0.444 382 R N 1.175 121.569 120.500 -0.177 0.000 2.347 382 R HA 0.298 4.639 4.340 0.002 0.000 0.304 382 R C -0.544 175.435 176.300 -0.536 0.000 1.072 382 R CA 0.030 55.909 56.100 -0.370 0.000 0.980 382 R CB 0.929 30.959 30.300 -0.450 0.000 0.986 382 R HN 0.238 nan 8.270 nan 0.000 0.448 383 I N 4.385 124.602 120.570 -0.589 0.000 2.355 383 I HA 0.251 4.422 4.170 0.002 0.000 0.288 383 I C -0.471 175.327 176.117 -0.531 0.000 0.999 383 I CA -0.631 60.302 61.300 -0.611 0.000 1.163 383 I CB 0.927 38.462 38.000 -0.775 0.000 1.316 383 I HN 0.383 nan 8.210 nan 0.000 0.454 384 F N 5.552 125.421 119.950 -0.135 0.000 2.410 384 F HA 0.394 4.923 4.527 0.003 0.000 0.348 384 F C 0.258 176.029 175.800 -0.049 0.000 1.106 384 F CA -0.766 57.189 58.000 -0.075 0.000 1.163 384 F CB 1.323 40.269 39.000 -0.091 0.000 1.129 384 F HN 0.051 nan 8.300 nan 0.000 0.516 385 V N 5.453 125.453 119.914 0.143 0.000 2.313 385 V HA 0.372 4.493 4.120 0.002 0.000 0.278 385 V C -0.095 176.010 176.094 0.019 0.000 1.017 385 V CA -0.652 61.661 62.300 0.022 0.000 0.823 385 V CB 0.944 32.832 31.823 0.107 0.000 1.010 385 V HN 0.536 nan 8.190 nan 0.000 0.443 386 I N 5.072 125.542 120.570 -0.167 0.000 2.355 386 I HA 0.452 4.624 4.170 0.002 0.000 0.288 386 I C -0.700 175.282 176.117 -0.224 0.000 0.999 386 I CA -0.296 60.945 61.300 -0.100 0.000 1.163 386 I CB 1.223 39.153 38.000 -0.116 0.000 1.316 386 I HN 0.351 nan 8.210 nan 0.000 0.454 387 F N 5.912 125.736 119.950 -0.210 0.000 2.410 387 F HA 0.329 4.857 4.527 0.002 0.000 0.348 387 F C 0.519 176.145 175.800 -0.290 0.000 1.106 387 F CA -0.577 57.291 58.000 -0.220 0.000 1.163 387 F CB 0.917 39.836 39.000 -0.136 0.000 1.129 387 F HN 0.262 nan 8.300 nan 0.000 0.516 388 L N 4.436 125.466 121.223 -0.322 0.000 2.399 388 L HA 0.518 4.860 4.340 0.002 0.000 0.257 388 L C 0.547 177.071 176.870 -0.576 0.000 1.236 388 L CA -0.221 54.138 54.840 -0.802 0.000 1.144 388 L CB -0.960 40.439 42.059 -1.099 0.000 1.379 388 L HN 0.885 nan 8.230 nan 0.000 0.414 389 G N 2.393 111.120 108.800 -0.122 0.000 2.355 389 G HA2 0.015 3.977 3.960 0.002 0.000 0.619 389 G HA3 0.015 3.977 3.960 0.002 0.000 0.619 389 G C -1.159 173.792 174.900 0.084 0.000 1.337 389 G CA -1.038 44.115 45.100 0.089 0.000 0.993 389 G HN 0.201 nan 8.290 nan 0.000 0.599 390 I N 1.517 122.130 120.570 0.071 0.000 2.382 390 I HA 0.323 4.495 4.170 0.002 0.000 0.285 390 I C -2.101 174.017 176.117 0.002 0.000 1.007 390 I CA -1.866 59.446 61.300 0.020 0.000 1.142 390 I CB 1.827 39.849 38.000 0.037 0.000 1.289 390 I HN 0.192 nan 8.210 nan 0.000 0.453 391 P HA 0.055 nan 4.420 nan 0.000 0.265 391 P C 1.051 178.337 177.300 -0.023 0.000 1.193 391 P CA -0.092 62.995 63.100 -0.022 0.000 0.765 391 P CB 0.649 32.314 31.700 -0.059 0.000 0.823 392 T N -0.238 114.315 114.554 -0.002 0.000 2.812 392 T HA 0.044 4.395 4.350 0.002 0.000 0.264 392 T C 1.079 175.776 174.700 -0.004 0.000 1.042 392 T CA 0.744 62.844 62.100 0.001 0.000 1.140 392 T CB -0.743 68.130 68.868 0.009 0.000 0.870 392 T HN 0.462 nan 8.240 nan 0.000 0.445 393 G N 0.078 108.877 108.800 -0.002 0.000 2.502 393 G HA2 0.452 4.414 3.960 0.002 0.000 0.305 393 G HA3 0.452 4.414 3.960 0.002 0.000 0.305 393 G C 0.249 175.143 174.900 -0.009 0.000 1.190 393 G CA -0.609 44.490 45.100 -0.001 0.000 0.933 393 G HN 0.377 nan 8.290 nan 0.000 0.503 394 E N -0.541 119.656 120.200 -0.006 0.000 2.230 394 E HA -0.014 4.337 4.350 0.002 0.000 0.192 394 E C 0.863 177.466 176.600 0.006 0.000 0.987 394 E CA 0.324 56.719 56.400 -0.008 0.000 0.841 394 E CB 0.263 29.959 29.700 -0.006 0.000 0.783 394 E HN 0.350 nan 8.360 nan 0.000 0.481 395 K N 1.814 122.224 120.400 0.017 0.000 2.276 395 K HA 0.263 4.584 4.320 0.002 0.000 0.285 395 K C -0.849 175.777 176.600 0.044 0.000 1.062 395 K CA -0.032 56.275 56.287 0.034 0.000 0.918 395 K CB 0.495 33.015 32.500 0.034 0.000 1.055 395 K HN -0.070 nan 8.250 nan 0.000 0.477 396 I N 4.446 125.055 120.570 0.065 0.000 2.465 396 I HA 0.244 4.415 4.170 0.002 0.000 0.291 396 I C -0.823 175.369 176.117 0.125 0.000 1.014 396 I CA -1.250 60.108 61.300 0.097 0.000 1.093 396 I CB 2.150 40.209 38.000 0.099 0.000 1.267 396 I HN 0.251 nan 8.210 nan 0.000 0.431 397 V N 7.096 127.084 119.914 0.123 0.000 2.378 397 V HA 0.417 4.538 4.120 0.002 0.000 0.288 397 V C 0.059 176.225 176.094 0.119 0.000 1.016 397 V CA -0.467 61.901 62.300 0.112 0.000 0.840 397 V CB 1.610 33.481 31.823 0.080 0.000 0.994 397 V HN 0.476 nan 8.190 nan 0.000 0.431 398 I N 4.134 124.781 120.570 0.128 0.000 2.312 398 I HA 0.302 4.474 4.170 0.002 0.000 0.291 398 I C 0.640 176.810 176.117 0.088 0.000 1.031 398 I CA -0.276 61.087 61.300 0.105 0.000 1.293 398 I CB 0.978 39.055 38.000 0.128 0.000 1.403 398 I HN 0.635 nan 8.210 nan 0.000 0.484 399 E N 5.921 126.159 120.200 0.063 0.000 2.360 399 E HA 0.007 4.358 4.350 0.002 0.000 0.269 399 E C -0.487 176.152 176.600 0.066 0.000 1.022 399 E CA -0.037 56.396 56.400 0.056 0.000 0.887 399 E CB 0.404 30.126 29.700 0.037 0.000 0.990 399 E HN 0.476 nan 8.360 nan 0.000 0.426 400 D N 1.622 122.057 120.400 0.059 0.000 2.705 400 D HA -0.204 4.437 4.640 0.002 0.000 0.240 400 D C -1.122 175.221 176.300 0.072 0.000 1.137 400 D CA 0.792 54.825 54.000 0.055 0.000 0.677 400 D CB -0.725 40.099 40.800 0.041 0.000 1.049 400 D HN 0.117 nan 8.370 nan 0.000 0.427 401 L N 0.435 121.712 121.223 0.089 0.000 2.526 401 L HA 0.439 4.780 4.340 0.002 0.000 0.263 401 L C -1.219 175.715 176.870 0.106 0.000 0.943 401 L CA -0.433 54.472 54.840 0.109 0.000 0.859 401 L CB 1.916 44.082 42.059 0.179 0.000 1.313 401 L HN -0.001 nan 8.230 nan 0.000 0.406 402 N N 4.414 123.170 118.700 0.094 0.000 2.292 402 N HA 0.796 5.537 4.740 0.002 0.000 0.303 402 N C -1.602 173.978 175.510 0.117 0.000 1.140 402 N CA -0.812 52.300 53.050 0.102 0.000 0.788 402 N CB 2.102 40.633 38.487 0.075 0.000 1.361 402 N HN 0.470 nan 8.380 nan 0.000 0.489 403 L N 0.645 121.947 121.223 0.132 0.000 2.354 403 L HA 0.492 4.834 4.340 0.002 0.000 0.264 403 L C -0.132 176.821 176.870 0.138 0.000 1.008 403 L CA -0.582 54.324 54.840 0.110 0.000 0.819 403 L CB 2.123 44.188 42.059 0.011 0.000 1.339 403 L HN 0.614 nan 8.230 nan 0.000 0.420 404 S N -0.702 115.064 115.700 0.110 0.000 2.617 404 S HA 0.400 4.872 4.470 0.002 0.000 0.237 404 S C 0.340 174.997 174.600 0.095 0.000 1.142 404 S CA 0.050 58.316 58.200 0.111 0.000 1.167 404 S CB 1.077 64.326 63.200 0.082 0.000 1.068 404 S HN 0.664 nan 8.310 nan 0.000 0.470 405 A N 1.080 123.957 122.820 0.094 0.000 2.140 405 A HA 0.686 5.007 4.320 0.002 0.000 0.209 405 A C 1.947 179.612 177.584 0.135 0.000 1.181 405 A CA 0.703 52.772 52.037 0.052 0.000 0.824 405 A CB -0.759 18.201 19.000 -0.066 0.000 0.879 405 A HN 1.581 nan 8.150 nan 0.000 0.480 406 G N -0.817 108.170 108.800 0.310 0.000 2.507 406 G HA2 -0.280 3.682 3.960 0.002 0.000 0.240 406 G HA3 -0.280 3.682 3.960 0.002 0.000 0.240 406 G C 0.720 175.891 174.900 0.452 0.000 1.119 406 G CA 1.436 46.741 45.100 0.341 0.000 0.664 406 G HN 1.774 nan 8.290 nan 0.000 0.516 407 T N -0.240 114.480 114.554 0.277 0.000 2.949 407 T HA 0.607 4.958 4.350 0.002 0.000 0.300 407 T C -0.826 173.883 174.700 0.015 0.000 0.988 407 T CA 0.051 62.286 62.100 0.226 0.000 0.993 407 T CB 1.661 70.604 68.868 0.125 0.000 0.984 407 T HN 0.834 nan 8.240 nan 0.000 0.442 408 V N 6.529 126.423 119.914 -0.033 0.000 2.384 408 V HA 0.623 4.745 4.120 0.002 0.000 0.287 408 V C 0.315 176.417 176.094 0.013 0.000 1.020 408 V CA -0.834 61.367 62.300 -0.165 0.000 0.850 408 V CB 1.421 32.963 31.823 -0.468 0.000 0.987 408 V HN 0.847 nan 8.190 nan 0.000 0.436 409 R N 1.684 122.199 120.500 0.024 0.000 2.856 409 R HA 0.497 4.839 4.340 0.002 0.000 0.258 409 R C -0.452 175.930 176.300 0.137 0.000 1.066 409 R CA -0.918 55.231 56.100 0.082 0.000 1.045 409 R CB 1.575 31.908 30.300 0.055 0.000 1.178 409 R HN 0.794 nan 8.270 nan 0.000 0.499 410 H N 2.245 121.353 119.070 0.064 0.000 2.668 410 H HA 0.007 4.564 4.556 0.002 0.000 0.303 410 H C 0.280 175.682 175.328 0.125 0.000 1.074 410 H CA -0.047 56.059 56.048 0.098 0.000 1.406 410 H CB 0.680 30.478 29.762 0.060 0.000 1.442 410 H HN 0.622 nan 8.280 nan 0.000 0.482 411 F N 5.363 125.161 119.950 -0.253 0.000 2.126 411 F HA -0.252 4.276 4.527 0.002 0.000 0.299 411 F C 1.705 177.407 175.800 -0.163 0.000 1.096 411 F CA 1.404 59.328 58.000 -0.125 0.000 1.255 411 F CB -0.149 38.851 39.000 0.000 0.000 0.997 411 F HN 0.531 nan 8.300 nan 0.000 0.479 412 L N 0.425 121.464 121.223 -0.307 0.000 2.027 412 L HA -0.122 4.220 4.340 0.002 0.000 0.206 412 L C 2.602 179.397 176.870 -0.125 0.000 1.074 412 L CA 2.627 57.334 54.840 -0.222 0.000 0.745 412 L CB -1.247 40.817 42.059 0.009 0.000 0.898 412 L HN 0.455 nan 8.230 nan 0.000 0.433 413 T N -4.753 109.892 114.554 0.152 0.000 3.009 413 T HA 0.298 4.649 4.350 0.002 0.000 0.258 413 T C 1.591 176.306 174.700 0.025 0.000 1.063 413 T CA 0.614 62.783 62.100 0.114 0.000 1.139 413 T CB -0.004 68.963 68.868 0.166 0.000 0.890 413 T HN 0.564 nan 8.240 nan 0.000 0.471 414 G N 1.105 109.925 108.800 0.033 0.000 2.194 414 G HA2 -0.208 3.754 3.960 0.002 0.000 0.236 414 G HA3 -0.208 3.754 3.960 0.002 0.000 0.236 414 G C -0.087 174.840 174.900 0.046 0.000 0.987 414 G CA -0.062 45.033 45.100 -0.008 0.000 0.635 414 G HN 0.572 nan 8.290 nan 0.000 0.520 415 E N 1.171 121.422 120.200 0.085 0.000 2.585 415 E HA 0.097 4.449 4.350 0.002 0.000 0.252 415 E C 0.999 177.649 176.600 0.083 0.000 0.981 415 E CA 0.012 56.450 56.400 0.063 0.000 0.943 415 E CB 0.566 30.283 29.700 0.029 0.000 0.923 415 E HN 0.552 nan 8.360 nan 0.000 0.486 416 R N 3.372 123.910 120.500 0.063 0.000 2.590 416 R HA 0.179 4.521 4.340 0.002 0.000 0.274 416 R C -0.308 176.049 176.300 0.094 0.000 1.061 416 R CA 0.046 56.194 56.100 0.080 0.000 1.081 416 R CB 0.373 30.713 30.300 0.067 0.000 0.984 416 R HN 0.385 nan 8.270 nan 0.000 0.448 417 L N 1.553 122.857 121.223 0.136 0.000 2.323 417 L HA 0.386 4.728 4.340 0.002 0.000 0.265 417 L C -0.179 176.819 176.870 0.214 0.000 1.012 417 L CA -0.959 53.968 54.840 0.146 0.000 0.820 417 L CB 2.079 44.225 42.059 0.145 0.000 1.334 417 L HN 0.551 nan 8.230 nan 0.000 0.427 418 S N 1.143 116.938 115.700 0.158 0.000 2.489 418 S HA 0.694 5.165 4.470 0.002 0.000 0.277 418 S C -0.865 173.861 174.600 0.210 0.000 1.230 418 S CA -0.411 57.864 58.200 0.125 0.000 1.053 418 S CB -0.025 63.204 63.200 0.048 0.000 0.955 418 S HN 0.398 nan 8.310 nan 0.000 0.488 419 F N 2.529 122.500 119.950 0.036 0.000 2.686 419 F HA 0.850 5.378 4.527 0.003 0.000 0.311 419 F C -1.263 174.561 175.800 0.039 0.000 1.128 419 F CA -1.191 56.835 58.000 0.045 0.000 0.946 419 F CB 1.153 40.188 39.000 0.057 0.000 1.336 419 F HN 0.571 nan 8.300 nan 0.000 0.457 420 K N 0.933 121.370 120.400 0.061 0.000 2.578 420 K HA 0.410 4.731 4.320 0.002 0.000 0.269 420 K C -2.086 174.596 176.600 0.137 0.000 0.941 420 K CA -0.966 55.309 56.287 -0.020 0.000 0.847 420 K CB 1.507 33.959 32.500 -0.079 0.000 1.397 420 K HN 0.602 nan 8.250 nan 0.000 0.422 421 N N 1.698 120.473 118.700 0.126 0.000 2.431 421 N HA 0.122 4.863 4.740 0.002 0.000 0.265 421 N C -0.864 174.691 175.510 0.075 0.000 1.184 421 N CA -0.211 52.912 53.050 0.121 0.000 0.943 421 N CB 1.345 39.897 38.487 0.109 0.000 1.080 421 N HN 0.359 nan 8.380 nan 0.000 0.477 422 V N 2.120 122.080 119.914 0.076 0.000 2.266 422 V HA 0.429 4.550 4.120 0.002 0.000 0.271 422 V C 1.048 177.172 176.094 0.050 0.000 1.032 422 V CA -0.211 62.122 62.300 0.054 0.000 0.806 422 V CB 0.195 32.050 31.823 0.054 0.000 1.052 422 V HN 0.994 nan 8.190 nan 0.000 0.449 423 G N 5.398 114.223 108.800 0.041 0.000 2.531 423 G HA2 -0.310 3.651 3.960 0.002 0.000 0.274 423 G HA3 -0.310 3.651 3.960 0.002 0.000 0.274 423 G C 0.642 175.567 174.900 0.041 0.000 1.159 423 G CA 0.482 45.603 45.100 0.035 0.000 0.969 423 G HN 0.887 nan 8.290 nan 0.000 0.554 424 K N 1.027 121.450 120.400 0.037 0.000 2.505 424 K HA 0.287 4.608 4.320 0.002 0.000 0.192 424 K C 0.425 177.056 176.600 0.052 0.000 1.025 424 K CA 0.618 56.928 56.287 0.038 0.000 1.086 424 K CB 0.026 32.542 32.500 0.028 0.000 0.840 424 K HN 0.321 nan 8.250 nan 0.000 0.514 425 N N 0.785 119.522 118.700 0.062 0.000 2.453 425 N HA 0.395 5.136 4.740 0.002 0.000 0.290 425 N C -1.714 173.856 175.510 0.101 0.000 1.250 425 N CA -0.934 52.163 53.050 0.079 0.000 0.815 425 N CB 1.489 40.019 38.487 0.072 0.000 1.381 425 N HN 0.051 nan 8.380 nan 0.000 0.510 426 L N 0.078 121.375 121.223 0.122 0.000 2.325 426 L HA 0.493 4.835 4.340 0.002 0.000 0.281 426 L C -0.395 176.573 176.870 0.163 0.000 1.004 426 L CA -0.294 54.641 54.840 0.159 0.000 0.823 426 L CB 1.145 43.303 42.059 0.165 0.000 1.236 426 L HN 0.540 nan 8.230 nan 0.000 0.415 427 E N 5.230 125.536 120.200 0.176 0.000 2.183 427 E HA 0.687 5.038 4.350 0.002 0.000 0.271 427 E C -1.470 175.248 176.600 0.198 0.000 0.919 427 E CA -0.587 55.907 56.400 0.156 0.000 0.781 427 E CB 1.375 31.141 29.700 0.110 0.000 1.140 427 E HN 0.680 nan 8.360 nan 0.000 0.402 428 I N 2.174 122.848 120.570 0.173 0.000 2.802 428 I HA 0.261 4.432 4.170 0.002 0.000 0.298 428 I C -0.772 175.414 176.117 0.115 0.000 1.176 428 I CA -0.879 60.531 61.300 0.183 0.000 1.025 428 I CB 2.629 40.742 38.000 0.189 0.000 1.243 428 I HN 0.397 nan 8.210 nan 0.000 0.424 429 T N 4.386 119.000 114.554 0.101 0.000 2.772 429 T HA 0.481 4.833 4.350 0.002 0.000 0.288 429 T C -0.412 174.312 174.700 0.040 0.000 0.994 429 T CA -0.440 61.694 62.100 0.057 0.000 0.951 429 T CB 1.407 70.302 68.868 0.046 0.000 0.933 429 T HN 0.215 nan 8.240 nan 0.000 0.447 430 V N 6.755 126.674 119.914 0.009 0.000 2.350 430 V HA 0.332 4.453 4.120 0.002 0.000 0.285 430 V C -2.336 173.737 176.094 -0.035 0.000 1.014 430 V CA -2.414 59.877 62.300 -0.014 0.000 0.831 430 V CB 1.268 33.069 31.823 -0.038 0.000 1.000 430 V HN 0.643 nan 8.190 nan 0.000 0.433 431 P HA 0.047 nan 4.420 nan 0.000 0.263 431 P C 0.766 178.028 177.300 -0.064 0.000 1.195 431 P CA -0.018 63.052 63.100 -0.050 0.000 0.762 431 P CB 0.645 32.310 31.700 -0.060 0.000 0.799 432 K N 5.461 125.836 120.400 -0.042 0.000 2.218 432 K HA -0.244 4.077 4.320 0.002 0.000 0.205 432 K C 1.507 178.082 176.600 -0.042 0.000 1.046 432 K CA 1.994 58.260 56.287 -0.036 0.000 0.933 432 K CB -0.136 32.351 32.500 -0.021 0.000 0.728 432 K HN 0.367 nan 8.250 nan 0.000 0.454 433 K N 0.197 120.565 120.400 -0.052 0.000 2.148 433 K HA -0.119 4.203 4.320 0.002 0.000 0.204 433 K C 1.909 178.460 176.600 -0.082 0.000 1.050 433 K CA 1.475 57.731 56.287 -0.053 0.000 0.942 433 K CB -0.263 32.207 32.500 -0.051 0.000 0.724 433 K HN 0.146 nan 8.250 nan 0.000 0.446 434 L N 1.014 122.142 121.223 -0.157 0.000 2.049 434 L HA -0.048 4.293 4.340 0.002 0.000 0.203 434 L C 2.538 179.343 176.870 -0.108 0.000 1.074 434 L CA 0.769 55.421 54.840 -0.314 0.000 0.749 434 L CB -0.584 41.056 42.059 -0.698 0.000 0.907 434 L HN 0.112 nan 8.230 nan 0.000 0.439 435 L N 0.043 121.227 121.223 -0.065 0.000 2.089 435 L HA -0.260 4.081 4.340 0.002 0.000 0.213 435 L C 2.320 179.213 176.870 0.040 0.000 1.079 435 L CA 1.442 56.288 54.840 0.010 0.000 0.758 435 L CB -0.481 41.564 42.059 -0.024 0.000 0.891 435 L HN 0.357 nan 8.230 nan 0.000 0.433 436 E N -1.014 119.197 120.200 0.017 0.000 2.482 436 E HA -0.106 4.246 4.350 0.002 0.000 0.196 436 E C 1.837 178.472 176.600 0.057 0.000 1.047 436 E CA 1.193 57.612 56.400 0.033 0.000 0.869 436 E CB 0.100 29.808 29.700 0.014 0.000 0.836 436 E HN 0.633 nan 8.360 nan 0.000 0.520 437 T N -1.859 112.743 114.554 0.079 0.000 3.051 437 T HA 0.012 4.363 4.350 0.002 0.000 0.255 437 T C 0.757 175.563 174.700 0.176 0.000 1.085 437 T CA -0.240 61.925 62.100 0.108 0.000 1.109 437 T CB 0.209 69.137 68.868 0.100 0.000 0.921 437 T HN -0.160 nan 8.240 nan 0.000 0.488 438 D N 1.611 122.154 120.400 0.237 0.000 2.382 438 D HA 0.213 4.855 4.640 0.002 0.000 0.240 438 D C 0.941 177.410 176.300 0.282 0.000 1.146 438 D CA 0.060 54.254 54.000 0.324 0.000 0.897 438 D CB 1.772 42.753 40.800 0.301 0.000 1.197 438 D HN 0.169 nan 8.370 nan 0.000 0.432 439 S N 0.842 116.784 115.700 0.403 0.000 2.427 439 S HA 0.122 4.593 4.470 0.002 0.000 0.224 439 S C 1.552 176.317 174.600 0.276 0.000 1.047 439 S CA 0.302 58.699 58.200 0.328 0.000 0.953 439 S CB 0.240 63.672 63.200 0.386 0.000 0.824 439 S HN 0.498 nan 8.310 nan 0.000 0.502 440 I N 0.321 121.072 120.570 0.302 0.000 4.887 440 I HA 0.142 4.313 4.170 0.002 0.000 0.349 440 I C -0.631 175.598 176.117 0.188 0.000 1.266 440 I CA 0.109 61.518 61.300 0.181 0.000 1.376 440 I CB 1.567 39.598 38.000 0.053 0.000 1.556 440 I HN 0.246 nan 8.210 nan 0.000 0.530 441 T N -0.144 114.502 114.554 0.154 0.000 2.921 441 T HA 0.543 4.895 4.350 0.002 0.000 0.297 441 T C -0.892 173.794 174.700 -0.024 0.000 1.013 441 T CA -0.594 61.544 62.100 0.062 0.000 0.990 441 T CB 2.411 71.311 68.868 0.053 0.000 1.023 441 T HN -0.035 nan 8.240 nan 0.000 0.447 442 L N 3.921 125.155 121.223 0.020 0.000 2.361 442 L HA 0.644 4.985 4.340 0.002 0.000 0.278 442 L C -0.872 176.012 176.870 0.024 0.000 1.113 442 L CA -0.182 54.636 54.840 -0.036 0.000 0.849 442 L CB 0.384 42.243 42.059 -0.332 0.000 1.155 442 L HN 0.644 nan 8.230 nan 0.000 0.452 443 V N 6.922 126.851 119.914 0.026 0.000 2.448 443 V HA 0.476 4.597 4.120 0.002 0.000 0.295 443 V C 0.153 176.321 176.094 0.123 0.000 1.025 443 V CA -0.599 61.732 62.300 0.051 0.000 0.859 443 V CB 1.397 33.151 31.823 -0.115 0.000 0.988 443 V HN 0.677 nan 8.190 nan 0.000 0.431 444 L N 3.698 125.036 121.223 0.191 0.000 2.330 444 L HA 0.691 5.032 4.340 0.002 0.000 0.271 444 L C -0.180 176.802 176.870 0.187 0.000 1.013 444 L CA -0.521 54.430 54.840 0.185 0.000 0.816 444 L CB 2.277 44.449 42.059 0.188 0.000 1.287 444 L HN 0.678 nan 8.230 nan 0.000 0.435 445 E N 1.566 121.846 120.200 0.134 0.000 2.191 445 E HA 0.645 4.996 4.350 0.002 0.000 0.263 445 E C -1.487 175.048 176.600 -0.109 0.000 0.881 445 E CA -0.644 55.764 56.400 0.013 0.000 0.757 445 E CB 1.950 31.718 29.700 0.113 0.000 1.147 445 E HN 0.667 nan 8.360 nan 0.000 0.414 446 A N 3.966 126.652 122.820 -0.223 0.000 2.318 446 A HA 0.528 4.850 4.320 0.002 0.000 0.317 446 A C -0.970 176.472 177.584 -0.237 0.000 1.159 446 A CA -0.653 51.242 52.037 -0.237 0.000 0.799 446 A CB 1.351 20.179 19.000 -0.287 0.000 1.194 446 A HN 0.404 nan 8.150 nan 0.000 0.479 447 V N 4.405 124.223 119.914 -0.159 0.000 2.347 447 V HA 0.304 4.426 4.120 0.002 0.000 0.280 447 V C 0.477 176.528 176.094 -0.072 0.000 1.021 447 V CA -0.506 61.723 62.300 -0.118 0.000 0.847 447 V CB 0.860 32.638 31.823 -0.074 0.000 0.990 447 V HN 1.046 nan 8.190 nan 0.000 0.444 448 E N 0.000 120.163 120.200 -0.062 0.000 2.725 448 E HA 0.000 4.351 4.350 0.002 0.000 0.291 448 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 448 E CB 0.000 29.703 29.700 0.005 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440