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 1nvm_1_H DATA FIRST_RESID 4 DATA SEQUENCE KLKVAIIGSG NIGTDLMIKV LRNAKYLEMG AMVGIDAASD GLARAQRMGV DATA SEQUENCE TTTYAGVEGL IKLPEFADID FVFDATSASA HVQNEALLRQ AKPGIRLIDL DATA SEQUENCE TPAAIGPYCV PVVNLEEHLG KLNVNMVTCG GQATIPMVAA VSRVAKVHYA DATA SEQUENCE EIVASISSKS AGPGTRANID EFTETTSKAI EVIGGAAKGK AIIIMNPAEP DATA SEQUENCE PLIMRDTVYV LSAAADQAAV AASVAEMVQA VQAYVPGYRL KQQVQFDVIP DATA SEQUENCE ESAPLNIPGL GRFSGLKTSV FLEVEGAAHY LPAYAGNLDI MTSAALATAE DATA SEQUENCE RMAQSML 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.643 176.600 0.072 0.000 0.988 4 K CA 0.000 56.320 56.287 0.056 0.000 0.838 4 K CB 0.000 32.509 32.500 0.016 0.000 1.064 5 L N 1.788 123.071 121.223 0.100 0.000 2.357 5 L HA 0.435 4.775 4.340 0.000 0.000 0.273 5 L C 0.096 177.037 176.870 0.119 0.000 1.080 5 L CA -0.776 54.144 54.840 0.132 0.000 0.803 5 L CB 0.771 42.977 42.059 0.244 0.000 1.174 5 L HN 0.389 nan 8.230 nan 0.000 0.443 6 K N 1.407 121.878 120.400 0.120 0.000 2.174 6 K HA 0.511 4.831 4.320 0.000 0.000 0.275 6 K C -0.641 176.056 176.600 0.160 0.000 1.015 6 K CA -0.432 55.918 56.287 0.106 0.000 0.933 6 K CB 1.832 34.371 32.500 0.065 0.000 1.025 6 K HN 0.439 nan 8.250 nan 0.000 0.463 7 V N -1.224 118.788 119.914 0.164 0.000 3.001 7 V HA 0.917 5.037 4.120 0.000 0.000 0.314 7 V C -0.990 175.232 176.094 0.213 0.000 1.099 7 V CA -0.937 61.504 62.300 0.236 0.000 0.989 7 V CB 1.780 33.816 31.823 0.354 0.000 1.040 7 V HN 0.803 nan 8.190 nan 0.000 0.434 8 A N 3.228 126.198 122.820 0.251 0.000 2.374 8 A HA 0.935 5.255 4.320 0.000 0.000 0.317 8 A C -0.827 176.928 177.584 0.286 0.000 1.094 8 A CA -0.806 51.365 52.037 0.223 0.000 0.765 8 A CB 1.375 20.499 19.000 0.208 0.000 1.268 8 A HN 0.964 nan 8.150 nan 0.000 0.438 9 I N 2.479 123.169 120.570 0.201 0.000 2.410 9 I HA 0.293 4.463 4.170 0.000 0.000 0.286 9 I C -1.243 174.952 176.117 0.130 0.000 1.009 9 I CA -0.597 60.814 61.300 0.186 0.000 1.111 9 I CB 1.669 39.711 38.000 0.070 0.000 1.262 9 I HN 0.349 nan 8.210 nan 0.000 0.443 10 I N 5.401 126.057 120.570 0.143 0.000 2.321 10 I HA 0.661 4.831 4.170 0.000 0.000 0.291 10 I C 0.589 176.761 176.117 0.093 0.000 0.998 10 I CA -1.181 60.183 61.300 0.107 0.000 1.227 10 I CB 0.609 38.674 38.000 0.108 0.000 1.368 10 I HN 0.743 nan 8.210 nan 0.000 0.466 11 G N 4.056 112.897 108.800 0.069 0.000 3.373 11 G HA2 0.029 3.989 3.960 0.000 0.000 0.685 11 G HA3 0.029 3.989 3.960 0.000 0.000 0.685 11 G C -0.199 174.720 174.900 0.031 0.000 1.166 11 G CA -0.347 44.786 45.100 0.056 0.000 1.063 11 G HN 0.885 nan 8.290 nan 0.000 0.481 12 S N 1.378 117.093 115.700 0.024 0.000 2.489 12 S HA 0.666 5.136 4.470 0.000 0.000 0.237 12 S C 1.180 175.775 174.600 -0.009 0.000 1.220 12 S CA 0.475 58.669 58.200 -0.010 0.000 1.231 12 S CB 1.043 64.244 63.200 0.001 0.000 0.900 12 S HN 1.686 nan 8.310 nan 0.000 0.492 13 G N 1.903 110.709 108.800 0.010 0.000 2.695 13 G HA2 0.293 4.253 3.960 0.000 0.000 0.213 13 G HA3 0.293 4.253 3.960 0.000 0.000 0.213 13 G C 0.711 175.660 174.900 0.081 0.000 1.406 13 G CA -0.642 44.493 45.100 0.059 0.000 1.049 13 G HN 0.344 nan 8.290 nan 0.000 0.573 14 N N -0.235 118.559 118.700 0.157 0.000 2.058 14 N HA -0.099 4.641 4.740 0.000 0.000 0.191 14 N C 2.194 177.777 175.510 0.121 0.000 1.037 14 N CA 0.775 53.973 53.050 0.246 0.000 0.848 14 N CB -0.204 38.391 38.487 0.181 0.000 1.021 14 N HN 0.246 nan 8.380 nan 0.000 0.422 15 I N 1.028 121.637 120.570 0.065 0.000 2.142 15 I HA -0.128 4.042 4.170 0.000 0.000 0.240 15 I C 2.431 178.528 176.117 -0.034 0.000 1.078 15 I CA 1.175 62.490 61.300 0.025 0.000 1.343 15 I CB -1.621 36.399 38.000 0.034 0.000 1.046 15 I HN 0.122 nan 8.210 nan 0.000 0.405 16 G N 0.357 109.132 108.800 -0.041 0.000 2.446 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 16 G C 1.647 176.450 174.900 -0.162 0.000 1.168 16 G CA 1.504 46.556 45.100 -0.079 0.000 0.771 16 G HN 0.345 nan 8.290 nan 0.000 0.551 17 T N 0.284 114.684 114.554 -0.258 0.000 2.777 17 T HA -0.079 4.271 4.350 0.000 0.000 0.266 17 T C 1.967 176.446 174.700 -0.368 0.000 1.040 17 T CA 1.524 63.354 62.100 -0.451 0.000 1.141 17 T CB -0.277 67.985 68.868 -1.011 0.000 0.868 17 T HN 0.447 nan 8.240 nan 0.000 0.444 18 D N 0.612 120.871 120.400 -0.235 0.000 2.123 18 D HA -0.101 4.539 4.640 0.000 0.000 0.196 18 D C 1.989 178.245 176.300 -0.074 0.000 0.992 18 D CA 0.656 54.629 54.000 -0.046 0.000 0.833 18 D CB -0.223 40.612 40.800 0.058 0.000 0.954 18 D HN 0.158 nan 8.370 nan 0.000 0.455 19 L N 0.249 121.394 121.223 -0.131 0.000 2.027 19 L HA -0.050 4.290 4.340 0.000 0.000 0.206 19 L C 2.264 178.988 176.870 -0.244 0.000 1.074 19 L CA 1.797 56.513 54.840 -0.207 0.000 0.745 19 L CB -0.791 41.089 42.059 -0.300 0.000 0.898 19 L HN 0.259 nan 8.230 nan 0.000 0.433 20 M N -0.835 118.632 119.600 -0.221 0.000 2.082 20 M HA -0.279 4.201 4.480 0.000 0.000 0.258 20 M C 2.224 178.423 176.300 -0.169 0.000 1.069 20 M CA 2.311 57.499 55.300 -0.185 0.000 1.102 20 M CB -0.278 32.229 32.600 -0.154 0.000 1.336 20 M HN 0.350 nan 8.290 nan 0.000 0.404 21 I N 0.334 120.802 120.570 -0.170 0.000 2.208 21 I HA -0.339 3.831 4.170 0.000 0.000 0.245 21 I C 2.327 178.287 176.117 -0.262 0.000 1.097 21 I CA 1.566 62.753 61.300 -0.188 0.000 1.363 21 I CB -0.493 37.419 38.000 -0.147 0.000 1.051 21 I HN 0.313 nan 8.210 nan 0.000 0.413 22 K N 0.259 120.521 120.400 -0.230 0.000 2.097 22 K HA -0.130 4.190 4.320 0.000 0.000 0.206 22 K C 2.098 178.601 176.600 -0.162 0.000 1.049 22 K CA 1.248 57.412 56.287 -0.205 0.000 0.933 22 K CB -0.214 32.236 32.500 -0.083 0.000 0.717 22 K HN 0.156 nan 8.250 nan 0.000 0.442 23 V N 1.985 121.801 119.914 -0.164 0.000 2.237 23 V HA -0.270 3.850 4.120 0.000 0.000 0.245 23 V C 2.277 178.309 176.094 -0.104 0.000 1.046 23 V CA 1.688 63.911 62.300 -0.127 0.000 1.007 23 V CB -0.471 31.271 31.823 -0.134 0.000 0.638 23 V HN 0.261 nan 8.190 nan 0.000 0.445 24 L N -0.585 120.571 121.223 -0.112 0.000 1.990 24 L HA -0.244 4.096 4.340 0.000 0.000 0.213 24 L C 2.822 179.632 176.870 -0.100 0.000 1.072 24 L CA 2.005 56.788 54.840 -0.094 0.000 0.755 24 L CB -0.637 41.366 42.059 -0.094 0.000 0.889 24 L HN 0.252 nan 8.230 nan 0.000 0.432 25 R N -0.493 119.924 120.500 -0.139 0.000 2.062 25 R HA -0.049 4.291 4.340 0.000 0.000 0.229 25 R C 1.506 177.747 176.300 -0.098 0.000 1.128 25 R CA 1.339 57.360 56.100 -0.132 0.000 0.960 25 R CB -0.179 29.996 30.300 -0.208 0.000 0.855 25 R HN 0.401 nan 8.270 nan 0.000 0.432 26 N N -0.508 118.134 118.700 -0.097 0.000 2.181 26 N HA 0.130 4.870 4.740 0.000 0.000 0.207 26 N C -0.469 175.009 175.510 -0.053 0.000 1.182 26 N CA 0.037 53.050 53.050 -0.061 0.000 0.893 26 N CB 0.956 39.422 38.487 -0.036 0.000 1.032 26 N HN 0.061 nan 8.380 nan 0.000 0.513 27 A N 1.152 123.938 122.820 -0.058 0.000 2.488 27 A HA 0.158 4.478 4.320 0.000 0.000 0.249 27 A C 1.093 178.624 177.584 -0.088 0.000 1.083 27 A CA 0.105 52.116 52.037 -0.043 0.000 0.768 27 A CB 0.565 19.546 19.000 -0.031 0.000 1.017 27 A HN 0.102 nan 8.150 nan 0.000 0.496 28 K N 1.202 121.521 120.400 -0.136 0.000 2.242 28 K HA 0.039 4.359 4.320 0.000 0.000 0.200 28 K C 0.009 176.304 176.600 -0.509 0.000 1.050 28 K CA 1.242 57.311 56.287 -0.363 0.000 0.981 28 K CB 0.132 32.305 32.500 -0.546 0.000 0.795 28 K HN 0.835 nan 8.250 nan 0.000 0.477 29 Y N 0.337 120.616 120.300 -0.034 0.000 2.481 29 Y HA 0.326 4.876 4.550 0.000 0.000 0.247 29 Y C 0.248 176.111 175.900 -0.062 0.000 1.151 29 Y CA -0.346 57.731 58.100 -0.038 0.000 1.238 29 Y CB 0.617 39.052 38.460 -0.040 0.000 1.179 29 Y HN -0.186 nan 8.280 nan 0.000 0.524 30 L N 0.668 121.910 121.223 0.033 0.000 2.350 30 L HA 0.574 4.914 4.340 0.000 0.000 0.260 30 L C -0.758 176.113 176.870 0.002 0.000 1.015 30 L CA -1.041 53.797 54.840 -0.004 0.000 0.821 30 L CB 2.851 44.882 42.059 -0.046 0.000 1.370 30 L HN 0.045 nan 8.230 nan 0.000 0.416 31 E N 1.308 121.522 120.200 0.023 0.000 2.390 31 E HA 0.458 4.808 4.350 0.000 0.000 0.277 31 E C -1.416 175.207 176.600 0.038 0.000 0.939 31 E CA -1.028 55.381 56.400 0.015 0.000 0.769 31 E CB 1.750 31.454 29.700 0.007 0.000 1.251 31 E HN 0.244 nan 8.360 nan 0.000 0.450 32 M N 2.052 121.665 119.600 0.021 0.000 2.252 32 M HA 0.189 4.669 4.480 0.000 0.000 0.348 32 M C 0.804 177.131 176.300 0.045 0.000 1.334 32 M CA 0.680 55.999 55.300 0.033 0.000 1.071 32 M CB 0.598 33.200 32.600 0.003 0.000 1.763 32 M HN 0.977 nan 8.290 nan 0.000 0.452 33 G N 1.957 110.798 108.800 0.069 0.000 2.759 33 G HA2 0.545 4.505 3.960 0.000 0.000 0.197 33 G HA3 0.545 4.505 3.960 0.000 0.000 0.197 33 G C -0.235 174.708 174.900 0.072 0.000 1.067 33 G CA 0.575 45.717 45.100 0.070 0.000 0.742 33 G HN 0.859 nan 8.290 nan 0.000 0.651 34 A N -0.418 122.453 122.820 0.084 0.000 2.565 34 A HA 0.642 4.962 4.320 0.000 0.000 0.298 34 A C -1.609 176.019 177.584 0.074 0.000 1.062 34 A CA -0.551 51.532 52.037 0.076 0.000 0.723 34 A CB 1.470 20.525 19.000 0.093 0.000 1.282 34 A HN 0.358 nan 8.150 nan 0.000 0.400 35 M N 2.805 122.435 119.600 0.051 0.000 2.149 35 M HA 0.657 5.137 4.480 0.000 0.000 0.342 35 M C -1.675 174.654 176.300 0.049 0.000 1.068 35 M CA -0.578 54.747 55.300 0.041 0.000 0.991 35 M CB 1.158 33.765 32.600 0.012 0.000 1.596 35 M HN 0.456 nan 8.290 nan 0.000 0.439 36 V N 5.430 125.379 119.914 0.057 0.000 2.448 36 V HA 0.954 5.074 4.120 0.000 0.000 0.295 36 V C 0.428 176.559 176.094 0.061 0.000 1.025 36 V CA -0.367 61.967 62.300 0.056 0.000 0.859 36 V CB 0.966 32.823 31.823 0.056 0.000 0.988 36 V HN 0.996 nan 8.190 nan 0.000 0.431 37 G N 2.891 111.736 108.800 0.076 0.000 3.105 37 G HA2 0.713 4.673 3.960 0.000 0.000 0.277 37 G HA3 0.713 4.673 3.960 0.000 0.000 0.277 37 G C -0.005 174.958 174.900 0.104 0.000 1.375 37 G CA -0.289 44.862 45.100 0.084 0.000 0.962 37 G HN 0.845 nan 8.290 nan 0.000 0.541 38 I N -3.287 117.345 120.570 0.103 0.000 4.338 38 I HA 0.419 4.589 4.170 0.000 0.000 0.329 38 I C -0.542 175.646 176.117 0.119 0.000 1.378 38 I CA -0.050 61.317 61.300 0.113 0.000 1.170 38 I CB 1.427 39.471 38.000 0.073 0.000 1.206 38 I HN 0.170 nan 8.210 nan 0.000 0.432 39 D N 1.907 122.358 120.400 0.085 0.000 2.505 39 D HA 0.558 5.198 4.640 0.000 0.000 0.250 39 D C 1.094 177.342 176.300 -0.087 0.000 1.164 39 D CA -0.145 53.856 54.000 0.001 0.000 0.870 39 D CB 2.372 43.172 40.800 0.001 0.000 1.160 39 D HN 0.160 nan 8.370 nan 0.000 0.549 40 A N 3.389 125.990 122.820 -0.364 0.000 2.032 40 A HA -0.010 4.310 4.320 0.000 0.000 0.221 40 A C 1.744 179.165 177.584 -0.272 0.000 1.165 40 A CA 1.767 53.411 52.037 -0.655 0.000 0.645 40 A CB -0.288 17.963 19.000 -1.249 0.000 0.807 40 A HN 0.598 nan 8.150 nan 0.000 0.453 41 A N -0.488 122.232 122.820 -0.167 0.000 2.379 41 A HA 0.440 4.760 4.320 0.000 0.000 0.236 41 A C 1.094 178.660 177.584 -0.031 0.000 1.272 41 A CA 0.579 52.566 52.037 -0.083 0.000 0.886 41 A CB -0.605 18.355 19.000 -0.068 0.000 0.962 41 A HN 0.485 nan 8.150 nan 0.000 0.504 42 S N -0.177 115.513 115.700 -0.018 0.000 2.549 42 S HA 0.009 4.479 4.470 0.000 0.000 0.286 42 S C 0.965 175.586 174.600 0.035 0.000 1.314 42 S CA 0.351 58.563 58.200 0.019 0.000 1.062 42 S CB 0.533 63.751 63.200 0.029 0.000 0.865 42 S HN 0.516 nan 8.310 nan 0.000 0.498 43 D N 3.954 124.395 120.400 0.068 0.000 2.149 43 D HA -0.048 4.592 4.640 0.000 0.000 0.198 43 D C 1.951 178.303 176.300 0.087 0.000 0.990 43 D CA 1.832 55.894 54.000 0.103 0.000 0.839 43 D CB -0.585 40.321 40.800 0.177 0.000 0.948 43 D HN 0.727 nan 8.370 nan 0.000 0.460 44 G N 0.094 108.920 108.800 0.043 0.000 2.422 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 44 G C 1.658 176.538 174.900 -0.034 0.000 1.146 44 G CA 0.510 45.567 45.100 -0.071 0.000 0.769 44 G HN 0.323 nan 8.290 nan 0.000 0.547 45 L N 0.441 121.668 121.223 0.007 0.000 2.093 45 L HA -0.002 4.338 4.340 0.000 0.000 0.208 45 L C 3.366 180.251 176.870 0.025 0.000 1.085 45 L CA 0.917 55.773 54.840 0.025 0.000 0.755 45 L CB -0.439 41.653 42.059 0.055 0.000 0.904 45 L HN 0.314 nan 8.230 nan 0.000 0.435 46 A N 0.358 123.194 122.820 0.026 0.000 1.898 46 A HA -0.227 4.093 4.320 0.000 0.000 0.216 46 A C 2.362 179.961 177.584 0.026 0.000 1.181 46 A CA 1.625 53.679 52.037 0.028 0.000 0.620 46 A CB -0.427 18.592 19.000 0.031 0.000 0.819 46 A HN 0.271 nan 8.150 nan 0.000 0.442 47 R N 0.297 120.812 120.500 0.025 0.000 2.092 47 R HA 0.017 4.357 4.340 0.000 0.000 0.231 47 R C 2.047 178.341 176.300 -0.011 0.000 1.119 47 R CA 1.832 57.942 56.100 0.016 0.000 0.970 47 R CB -0.816 29.493 30.300 0.014 0.000 0.864 47 R HN 0.381 nan 8.270 nan 0.000 0.440 48 A N 0.231 123.039 122.820 -0.021 0.000 1.898 48 A HA -0.176 4.144 4.320 0.000 0.000 0.216 48 A C 2.062 179.646 177.584 0.000 0.000 1.181 48 A CA 1.476 53.502 52.037 -0.019 0.000 0.620 48 A CB -0.469 18.523 19.000 -0.015 0.000 0.819 48 A HN 0.526 nan 8.150 nan 0.000 0.442 49 Q N -0.650 119.158 119.800 0.012 0.000 2.061 49 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 49 Q C 2.296 178.304 176.000 0.014 0.000 0.984 49 Q CA 1.613 57.427 55.803 0.019 0.000 0.846 49 Q CB -0.214 28.540 28.738 0.027 0.000 0.902 49 Q HN 0.564 nan 8.270 nan 0.000 0.421 50 R N -0.038 120.469 120.500 0.013 0.000 2.193 50 R HA -0.012 4.328 4.340 0.000 0.000 0.229 50 R C 1.662 177.965 176.300 0.005 0.000 1.110 50 R CA 0.944 57.051 56.100 0.011 0.000 0.988 50 R CB 0.038 30.348 30.300 0.016 0.000 0.871 50 R HN 0.340 nan 8.270 nan 0.000 0.458 51 M N -0.789 118.811 119.600 -0.001 0.000 2.431 51 M HA 0.177 4.657 4.480 0.000 0.000 0.237 51 M C 0.582 176.877 176.300 -0.007 0.000 1.130 51 M CA 0.323 55.617 55.300 -0.009 0.000 1.002 51 M CB 1.130 33.717 32.600 -0.021 0.000 1.524 51 M HN 0.279 nan 8.290 nan 0.000 0.482 52 G N 1.771 110.570 108.800 -0.000 0.000 2.225 52 G HA2 -0.177 3.783 3.960 0.000 0.000 0.264 52 G HA3 -0.177 3.783 3.960 0.000 0.000 0.264 52 G C -0.352 174.551 174.900 0.005 0.000 1.060 52 G CA -0.330 44.772 45.100 0.003 0.000 0.833 52 G HN 0.335 nan 8.290 nan 0.000 0.498 53 V N 0.709 120.627 119.914 0.006 0.000 2.435 53 V HA 0.533 4.653 4.120 0.000 0.000 0.290 53 V C 1.094 177.200 176.094 0.019 0.000 1.030 53 V CA -0.302 62.004 62.300 0.010 0.000 0.881 53 V CB 1.676 33.500 31.823 0.002 0.000 0.983 53 V HN 0.390 nan 8.190 nan 0.000 0.445 54 T N 4.403 118.972 114.554 0.026 0.000 2.934 54 T HA 0.303 4.653 4.350 0.000 0.000 0.306 54 T C 0.429 175.150 174.700 0.034 0.000 1.042 54 T CA 0.311 62.429 62.100 0.030 0.000 1.145 54 T CB 0.307 69.195 68.868 0.033 0.000 0.982 54 T HN 1.020 nan 8.240 nan 0.000 0.544 55 T N -0.508 114.068 114.554 0.037 0.000 2.907 55 T HA 0.789 5.139 4.350 0.000 0.000 0.290 55 T C -0.493 174.228 174.700 0.035 0.000 1.066 55 T CA -0.893 61.234 62.100 0.047 0.000 1.012 55 T CB 2.341 71.249 68.868 0.067 0.000 1.184 55 T HN 0.591 nan 8.240 nan 0.000 0.522 56 T N 0.449 115.027 114.554 0.040 0.000 3.012 56 T HA 0.471 4.821 4.350 0.000 0.000 0.330 56 T C -1.345 173.379 174.700 0.039 0.000 1.321 56 T CA -0.709 61.373 62.100 -0.031 0.000 1.067 56 T CB 1.056 69.877 68.868 -0.078 0.000 1.235 56 T HN 0.871 nan 8.240 nan 0.000 0.479 57 Y N 1.879 122.182 120.300 0.005 0.000 2.660 57 Y HA 0.739 5.290 4.550 0.000 0.000 0.254 57 Y C 1.005 176.905 175.900 0.001 0.000 1.176 57 Y CA -0.371 57.732 58.100 0.005 0.000 1.195 57 Y CB -0.163 38.301 38.460 0.007 0.000 1.190 57 Y HN 0.586 nan 8.280 nan 0.000 0.535 58 A N 0.903 123.645 122.820 -0.129 0.000 2.532 58 A HA 0.640 4.960 4.320 0.000 0.000 0.273 58 A C 1.478 179.034 177.584 -0.046 0.000 1.342 58 A CA 0.222 52.198 52.037 -0.102 0.000 0.929 58 A CB -1.220 17.674 19.000 -0.176 0.000 1.051 58 A HN 0.907 nan 8.150 nan 0.000 0.521 59 G N -1.036 107.761 108.800 -0.005 0.000 2.641 59 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 59 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 59 G C 1.095 175.976 174.900 -0.031 0.000 1.315 59 G CA 0.187 45.285 45.100 -0.003 0.000 0.907 59 G HN 1.109 nan 8.290 nan 0.000 0.572 60 V N 0.298 120.190 119.914 -0.036 0.000 2.548 60 V HA -0.015 4.105 4.120 0.000 0.000 0.249 60 V C 2.644 178.660 176.094 -0.131 0.000 1.055 60 V CA 3.129 65.388 62.300 -0.068 0.000 1.065 60 V CB -0.578 31.215 31.823 -0.050 0.000 0.681 60 V HN 0.752 nan 8.190 nan 0.000 0.462 61 E N 0.752 120.886 120.200 -0.109 0.000 2.085 61 E HA -0.114 4.236 4.350 0.000 0.000 0.194 61 E C 2.196 178.707 176.600 -0.148 0.000 0.994 61 E CA 1.549 57.872 56.400 -0.128 0.000 0.801 61 E CB -0.939 28.709 29.700 -0.088 0.000 0.743 61 E HN 0.647 nan 8.360 nan 0.000 0.453 62 G N 0.934 109.662 108.800 -0.121 0.000 2.418 62 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 62 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 62 G C 1.534 176.352 174.900 -0.136 0.000 1.158 62 G CA 0.888 45.913 45.100 -0.124 0.000 0.771 62 G HN 0.237 nan 8.290 nan 0.000 0.545 63 L N 0.818 121.957 121.223 -0.140 0.000 2.042 63 L HA 0.025 4.365 4.340 0.000 0.000 0.210 63 L C 2.596 179.245 176.870 -0.369 0.000 1.076 63 L CA 1.484 56.238 54.840 -0.143 0.000 0.749 63 L CB -0.421 41.587 42.059 -0.086 0.000 0.893 63 L HN 0.274 nan 8.230 nan 0.000 0.432 64 I N -0.701 119.506 120.570 -0.606 0.000 2.493 64 I HA -0.255 3.915 4.170 0.000 0.000 0.254 64 I C 2.007 177.839 176.117 -0.475 0.000 1.160 64 I CA 1.193 61.871 61.300 -1.036 0.000 1.445 64 I CB -0.297 37.269 38.000 -0.724 0.000 1.086 64 I HN 0.278 nan 8.210 nan 0.000 0.433 65 K N 0.320 120.575 120.400 -0.242 0.000 2.393 65 K HA 0.197 4.517 4.320 0.000 0.000 0.193 65 K C 0.540 177.115 176.600 -0.041 0.000 1.026 65 K CA -0.013 56.209 56.287 -0.108 0.000 1.064 65 K CB 0.331 32.775 32.500 -0.094 0.000 0.833 65 K HN 0.224 nan 8.250 nan 0.000 0.521 66 L N 2.357 123.565 121.223 -0.026 0.000 2.439 66 L HA 0.034 4.374 4.340 0.000 0.000 0.269 66 L C -1.298 175.626 176.870 0.090 0.000 1.179 66 L CA -1.402 53.457 54.840 0.032 0.000 0.828 66 L CB 0.619 42.709 42.059 0.052 0.000 1.106 66 L HN -0.059 nan 8.230 nan 0.000 0.467 67 P HA -0.125 nan 4.420 nan 0.000 0.220 67 P C 0.807 178.157 177.300 0.083 0.000 1.148 67 P CA 0.985 64.125 63.100 0.067 0.000 0.803 67 P CB 0.301 32.024 31.700 0.039 0.000 0.782 68 E N -1.195 119.060 120.200 0.091 0.000 2.268 68 E HA -0.117 4.233 4.350 0.000 0.000 0.195 68 E C 1.589 178.258 176.600 0.116 0.000 0.995 68 E CA 0.516 56.968 56.400 0.088 0.000 0.836 68 E CB -1.081 28.671 29.700 0.088 0.000 0.763 68 E HN 0.169 nan 8.360 nan 0.000 0.491 69 F N 1.114 121.070 119.950 0.010 0.000 2.161 69 F HA -0.219 4.308 4.527 0.000 0.000 0.300 69 F C 2.066 177.869 175.800 0.005 0.000 1.089 69 F CA 1.269 59.274 58.000 0.008 0.000 1.282 69 F CB -0.418 38.582 39.000 -0.000 0.000 1.010 69 F HN 0.045 nan 8.300 nan 0.000 0.485 70 A N -0.679 122.121 122.820 -0.032 0.000 1.978 70 A HA -0.196 4.124 4.320 0.000 0.000 0.220 70 A C 1.669 179.152 177.584 -0.168 0.000 1.170 70 A CA 2.053 54.020 52.037 -0.116 0.000 0.636 70 A CB -0.667 18.323 19.000 -0.015 0.000 0.810 70 A HN 0.405 nan 8.150 nan 0.000 0.448 71 D N -0.949 119.381 120.400 -0.117 0.000 2.363 71 D HA 0.246 4.886 4.640 0.000 0.000 0.214 71 D C -0.083 176.161 176.300 -0.094 0.000 1.093 71 D CA -0.002 53.945 54.000 -0.088 0.000 0.837 71 D CB 0.174 40.957 40.800 -0.029 0.000 0.948 71 D HN 0.392 nan 8.370 nan 0.000 0.507 72 I N 1.336 121.798 120.570 -0.179 0.000 2.352 72 I HA 0.036 4.206 4.170 0.000 0.000 0.290 72 I C 0.841 176.854 176.117 -0.174 0.000 1.036 72 I CA -0.072 61.161 61.300 -0.113 0.000 1.336 72 I CB 1.291 39.251 38.000 -0.068 0.000 1.407 72 I HN -0.291 nan 8.210 nan 0.000 0.497 73 D N 5.310 125.683 120.400 -0.046 0.000 2.423 73 D HA 0.149 4.789 4.640 0.000 0.000 0.212 73 D C -0.351 175.763 176.300 -0.311 0.000 1.060 73 D CA 0.865 54.764 54.000 -0.167 0.000 0.872 73 D CB 0.527 41.272 40.800 -0.091 0.000 1.012 73 D HN 0.179 nan 8.370 nan 0.000 0.503 74 F N 0.343 120.237 119.950 -0.095 0.000 2.540 74 F HA 0.445 4.972 4.527 0.000 0.000 0.317 74 F C -0.172 175.555 175.800 -0.121 0.000 1.104 74 F CA -1.013 56.892 58.000 -0.158 0.000 0.913 74 F CB 2.268 41.128 39.000 -0.234 0.000 1.170 74 F HN -0.445 nan 8.300 nan 0.000 0.450 75 V N 3.587 123.503 119.914 0.003 0.000 2.577 75 V HA 0.418 4.539 4.120 0.000 0.000 0.303 75 V C -0.939 175.149 176.094 -0.009 0.000 1.042 75 V CA -0.976 61.367 62.300 0.073 0.000 0.872 75 V CB 1.634 33.528 31.823 0.119 0.000 0.998 75 V HN 0.468 nan 8.190 nan 0.000 0.423 76 F N 2.446 122.476 119.950 0.134 0.000 2.420 76 F HA 0.515 5.042 4.527 0.000 0.000 0.342 76 F C 0.349 176.206 175.800 0.095 0.000 1.113 76 F CA -0.454 57.608 58.000 0.103 0.000 1.059 76 F CB 1.326 40.368 39.000 0.070 0.000 1.128 76 F HN 0.397 nan 8.300 nan 0.000 0.475 77 D N 2.664 123.221 120.400 0.261 0.000 2.414 77 D HA 0.519 5.159 4.640 0.000 0.000 0.232 77 D C -0.565 175.818 176.300 0.138 0.000 1.070 77 D CA -0.183 53.938 54.000 0.202 0.000 0.839 77 D CB 1.621 42.587 40.800 0.278 0.000 1.079 77 D HN 0.637 nan 8.370 nan 0.000 0.521 78 A N 3.221 126.114 122.820 0.121 0.000 2.812 78 A HA 0.290 4.610 4.320 0.000 0.000 0.294 78 A C 1.046 178.675 177.584 0.074 0.000 1.014 78 A CA -0.122 51.964 52.037 0.082 0.000 1.024 78 A CB -0.114 18.922 19.000 0.060 0.000 1.162 78 A HN 0.540 nan 8.150 nan 0.000 0.511 79 T N -2.584 112.022 114.554 0.086 0.000 3.397 79 T HA 0.511 4.861 4.350 0.000 0.000 0.197 79 T C 0.766 175.510 174.700 0.073 0.000 0.837 79 T CA 0.679 62.826 62.100 0.079 0.000 2.001 79 T CB -0.035 68.886 68.868 0.088 0.000 1.845 79 T HN 0.603 nan 8.240 nan 0.000 0.444 80 S N -1.698 114.050 115.700 0.080 0.000 2.596 80 S HA 0.629 5.099 4.470 0.000 0.000 0.270 80 S C 0.936 175.587 174.600 0.085 0.000 1.155 80 S CA -0.123 58.121 58.200 0.073 0.000 0.827 80 S CB 1.135 64.374 63.200 0.064 0.000 1.130 80 S HN 0.824 nan 8.310 nan 0.000 0.467 81 A N 1.770 124.637 122.820 0.078 0.000 1.940 81 A HA -0.054 4.266 4.320 0.000 0.000 0.219 81 A C 2.199 179.844 177.584 0.100 0.000 1.176 81 A CA 2.600 54.688 52.037 0.085 0.000 0.631 81 A CB -1.336 17.707 19.000 0.073 0.000 0.814 81 A HN 1.420 nan 8.150 nan 0.000 0.446 82 S N -0.126 115.621 115.700 0.079 0.000 2.402 82 S HA 0.121 4.591 4.470 0.000 0.000 0.229 82 S C 1.924 176.566 174.600 0.069 0.000 1.021 82 S CA 1.108 59.348 58.200 0.067 0.000 0.974 82 S CB -0.481 62.749 63.200 0.050 0.000 0.800 82 S HN 0.874 nan 8.310 nan 0.000 0.484 83 A N 0.895 123.764 122.820 0.081 0.000 2.123 83 A HA 0.098 4.418 4.320 0.000 0.000 0.214 83 A C 1.921 179.559 177.584 0.090 0.000 1.152 83 A CA 1.140 53.220 52.037 0.072 0.000 0.728 83 A CB -0.927 18.116 19.000 0.071 0.000 0.814 83 A HN 0.670 nan 8.150 nan 0.000 0.464 84 H N -0.082 119.005 119.070 0.028 0.000 2.389 84 H HA -0.062 4.494 4.556 0.000 0.000 0.299 84 H C 1.781 177.117 175.328 0.015 0.000 1.081 84 H CA 1.870 57.934 56.048 0.025 0.000 1.345 84 H CB -0.084 29.695 29.762 0.029 0.000 1.393 84 H HN 0.135 nan 8.280 nan 0.000 0.520 85 V N 0.408 120.311 119.914 -0.017 0.000 2.287 85 V HA -0.304 3.816 4.120 0.000 0.000 0.248 85 V C 2.297 178.325 176.094 -0.111 0.000 1.053 85 V CA 2.226 64.482 62.300 -0.074 0.000 1.027 85 V CB -0.561 31.259 31.823 -0.005 0.000 0.646 85 V HN 0.410 nan 8.190 nan 0.000 0.447 86 Q N 0.115 119.875 119.800 -0.068 0.000 2.119 86 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 86 Q C 2.188 178.134 176.000 -0.090 0.000 0.972 86 Q CA 1.340 57.106 55.803 -0.062 0.000 0.847 86 Q CB -0.478 28.242 28.738 -0.030 0.000 0.903 86 Q HN 0.625 nan 8.270 nan 0.000 0.433 87 N N 0.419 119.055 118.700 -0.108 0.000 2.069 87 N HA -0.205 4.535 4.740 0.000 0.000 0.191 87 N C 1.705 177.119 175.510 -0.160 0.000 1.031 87 N CA 1.541 54.528 53.050 -0.105 0.000 0.852 87 N CB -0.322 38.135 38.487 -0.051 0.000 1.018 87 N HN 0.308 nan 8.380 nan 0.000 0.423 88 E N 1.292 121.302 120.200 -0.316 0.000 2.051 88 E HA -0.066 4.284 4.350 0.000 0.000 0.192 88 E C 1.800 178.318 176.600 -0.137 0.000 0.991 88 E CA 1.549 57.793 56.400 -0.260 0.000 0.799 88 E CB -0.450 29.019 29.700 -0.384 0.000 0.748 88 E HN 0.287 nan 8.360 nan 0.000 0.449 89 A N 0.492 123.239 122.820 -0.122 0.000 1.883 89 A HA -0.156 4.164 4.320 0.000 0.000 0.217 89 A C 2.353 179.902 177.584 -0.058 0.000 1.186 89 A CA 1.829 53.820 52.037 -0.076 0.000 0.624 89 A CB -0.849 18.112 19.000 -0.065 0.000 0.822 89 A HN 0.350 nan 8.150 nan 0.000 0.444 90 L N -1.008 120.178 121.223 -0.062 0.000 2.072 90 L HA -0.082 4.258 4.340 0.000 0.000 0.205 90 L C 2.499 179.344 176.870 -0.042 0.000 1.079 90 L CA 0.851 55.658 54.840 -0.056 0.000 0.752 90 L CB -0.470 41.549 42.059 -0.068 0.000 0.906 90 L HN 0.313 nan 8.230 nan 0.000 0.436 91 L N -0.678 120.527 121.223 -0.030 0.000 2.141 91 L HA -0.150 4.190 4.340 0.000 0.000 0.209 91 L C 2.786 179.682 176.870 0.044 0.000 1.094 91 L CA 0.696 55.557 54.840 0.034 0.000 0.763 91 L CB -0.311 41.781 42.059 0.055 0.000 0.908 91 L HN 0.169 nan 8.230 nan 0.000 0.437 92 R N 0.310 120.807 120.500 -0.005 0.000 2.081 92 R HA -0.201 4.139 4.340 0.000 0.000 0.235 92 R C 2.285 178.585 176.300 -0.000 0.000 1.131 92 R CA 1.637 57.730 56.100 -0.011 0.000 0.960 92 R CB -0.383 29.897 30.300 -0.033 0.000 0.856 92 R HN 0.413 nan 8.270 nan 0.000 0.436 93 Q N -0.769 119.028 119.800 -0.005 0.000 2.084 93 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 93 Q C 1.762 177.775 176.000 0.021 0.000 0.978 93 Q CA 1.835 57.638 55.803 -0.001 0.000 0.844 93 Q CB -0.208 28.522 28.738 -0.014 0.000 0.898 93 Q HN 0.393 nan 8.270 nan 0.000 0.426 94 A N 0.642 123.489 122.820 0.046 0.000 1.929 94 A HA -0.055 4.265 4.320 0.000 0.000 0.216 94 A C 1.138 178.825 177.584 0.172 0.000 1.176 94 A CA 1.152 53.255 52.037 0.110 0.000 0.628 94 A CB 0.055 19.116 19.000 0.100 0.000 0.816 94 A HN 0.235 nan 8.150 nan 0.000 0.444 95 K N -0.707 119.775 120.400 0.137 0.000 2.803 95 K HA 0.308 4.628 4.320 0.000 0.000 0.229 95 K C -2.611 173.989 176.600 -0.001 0.000 1.084 95 K CA -1.605 54.714 56.287 0.054 0.000 1.063 95 K CB 1.439 33.943 32.500 0.007 0.000 1.254 95 K HN -0.092 nan 8.250 nan 0.000 0.551 96 P HA -0.169 nan 4.420 nan 0.000 0.216 96 P C 0.932 178.201 177.300 -0.053 0.000 1.154 96 P CA 1.413 64.495 63.100 -0.029 0.000 0.865 96 P CB 0.291 31.975 31.700 -0.027 0.000 0.789 97 G N -1.675 107.081 108.800 -0.073 0.000 3.141 97 G HA2 0.065 4.025 3.960 0.000 0.000 0.218 97 G HA3 0.065 4.025 3.960 0.000 0.000 0.218 97 G C 0.458 175.267 174.900 -0.150 0.000 1.170 97 G CA -0.309 44.730 45.100 -0.103 0.000 0.769 97 G HN 0.270 nan 8.290 nan 0.000 0.546 98 I N 1.155 121.640 120.570 -0.141 0.000 2.754 98 I HA 0.188 4.358 4.170 0.000 0.000 0.285 98 I C -0.175 175.805 176.117 -0.228 0.000 1.166 98 I CA -0.706 60.477 61.300 -0.195 0.000 1.417 98 I CB 0.651 38.581 38.000 -0.117 0.000 1.382 98 I HN -0.066 nan 8.210 nan 0.000 0.588 99 R N 7.634 127.907 120.500 -0.378 0.000 2.229 99 R HA 0.423 4.763 4.340 0.000 0.000 0.328 99 R C -1.012 175.153 176.300 -0.224 0.000 1.009 99 R CA -0.755 55.117 56.100 -0.381 0.000 0.864 99 R CB 0.914 30.755 30.300 -0.766 0.000 1.085 99 R HN 0.486 nan 8.270 nan 0.000 0.453 100 L N 5.070 126.229 121.223 -0.108 0.000 2.296 100 L HA 0.457 4.797 4.340 0.000 0.000 0.286 100 L C -0.277 176.583 176.870 -0.015 0.000 1.023 100 L CA -0.625 54.200 54.840 -0.024 0.000 0.812 100 L CB 1.476 43.571 42.059 0.060 0.000 1.223 100 L HN 0.427 nan 8.230 nan 0.000 0.421 101 I N 3.345 123.888 120.570 -0.045 0.000 2.354 101 I HA 0.200 4.370 4.170 0.000 0.000 0.286 101 I C -0.131 176.014 176.117 0.046 0.000 1.007 101 I CA -0.702 60.584 61.300 -0.024 0.000 1.167 101 I CB 1.474 39.406 38.000 -0.113 0.000 1.320 101 I HN 0.448 nan 8.210 nan 0.000 0.458 102 D N 6.165 126.551 120.400 -0.022 0.000 2.317 102 D HA 0.326 4.966 4.640 0.000 0.000 0.234 102 D C 0.384 176.639 176.300 -0.076 0.000 1.112 102 D CA -0.252 53.645 54.000 -0.172 0.000 0.840 102 D CB 1.409 41.915 40.800 -0.490 0.000 1.078 102 D HN 0.277 nan 8.370 nan 0.000 0.486 103 L N 2.846 124.059 121.223 -0.018 0.000 2.640 103 L HA 0.177 4.517 4.340 0.000 0.000 0.230 103 L C 1.322 178.194 176.870 0.003 0.000 1.123 103 L CA 0.166 55.019 54.840 0.022 0.000 0.900 103 L CB -0.236 41.863 42.059 0.065 0.000 1.146 103 L HN 0.514 nan 8.230 nan 0.000 0.484 104 T N -3.370 111.159 114.554 -0.041 0.000 2.824 104 T HA 0.303 4.653 4.350 0.000 0.000 0.277 104 T C -1.949 172.736 174.700 -0.024 0.000 0.975 104 T CA -1.676 60.417 62.100 -0.012 0.000 0.966 104 T CB 1.155 70.015 68.868 -0.013 0.000 1.054 104 T HN -0.132 nan 8.240 nan 0.000 0.533 105 P HA 0.249 nan 4.420 nan 0.000 0.255 105 P C 1.186 178.501 177.300 0.026 0.000 1.301 105 P CA 0.035 63.143 63.100 0.015 0.000 0.817 105 P CB -0.508 31.214 31.700 0.036 0.000 1.259 106 A N 2.111 124.934 122.820 0.005 0.000 1.892 106 A HA 0.066 4.386 4.320 0.000 0.000 0.218 106 A C 1.566 179.174 177.584 0.041 0.000 1.188 106 A CA 1.848 53.907 52.037 0.037 0.000 0.631 106 A CB -1.612 17.426 19.000 0.063 0.000 0.822 106 A HN 0.328 nan 8.150 nan 0.000 0.447 107 A N -1.211 121.612 122.820 0.006 0.000 2.667 107 A HA -0.184 4.136 4.320 0.000 0.000 0.298 107 A C 0.948 178.509 177.584 -0.038 0.000 1.483 107 A CA 1.032 53.069 52.037 -0.000 0.000 0.738 107 A CB -2.468 16.599 19.000 0.113 0.000 1.067 107 A HN 1.572 nan 8.150 nan 0.000 0.451 108 I N -3.094 117.482 120.570 0.010 0.000 3.059 108 I HA 0.392 4.562 4.170 0.000 0.000 0.270 108 I C 1.023 177.106 176.117 -0.056 0.000 1.238 108 I CA 0.609 61.913 61.300 0.008 0.000 1.478 108 I CB 0.054 38.102 38.000 0.079 0.000 1.097 108 I HN 0.563 nan 8.210 nan 0.000 0.455 109 G N 2.006 110.753 108.800 -0.088 0.000 2.489 109 G HA2 0.591 4.551 3.960 0.000 0.000 0.327 109 G HA3 0.591 4.551 3.960 0.000 0.000 0.327 109 G C -2.826 171.889 174.900 -0.308 0.000 1.189 109 G CA -1.476 43.529 45.100 -0.159 0.000 0.962 109 G HN -0.022 nan 8.290 nan 0.000 0.486 110 P HA 0.064 nan 4.420 nan 0.000 0.270 110 P C -0.970 176.027 177.300 -0.505 0.000 1.223 110 P CA 0.027 62.744 63.100 -0.639 0.000 0.785 110 P CB 0.516 31.604 31.700 -1.019 0.000 0.923 111 Y N -0.311 119.882 120.300 -0.179 0.000 2.319 111 Y HA 0.301 4.852 4.550 0.000 0.000 0.328 111 Y C 1.066 176.986 175.900 0.033 0.000 1.133 111 Y CA -0.497 57.561 58.100 -0.070 0.000 1.265 111 Y CB 0.718 39.155 38.460 -0.038 0.000 1.218 111 Y HN 0.347 nan 8.280 nan 0.000 0.508 112 C N 4.510 123.929 119.300 0.198 0.000 2.364 112 C HA 0.734 5.194 4.460 0.000 0.000 0.324 112 C C -0.953 174.070 174.990 0.054 0.000 1.234 112 C CA -0.565 58.545 59.018 0.153 0.000 1.417 112 C CB -0.386 27.433 27.740 0.132 0.000 2.101 112 C HN 0.665 nan 8.230 nan 0.000 0.466 113 V N 9.603 129.528 119.914 0.019 0.000 2.325 113 V HA 0.323 4.443 4.120 0.000 0.000 0.280 113 V C -1.593 174.457 176.094 -0.073 0.000 1.016 113 V CA -1.124 61.145 62.300 -0.051 0.000 0.818 113 V CB 1.519 33.309 31.823 -0.056 0.000 1.019 113 V HN 0.716 nan 8.190 nan 0.000 0.434 114 P HA -0.214 nan 4.420 nan 0.000 0.217 114 P C 1.796 179.050 177.300 -0.076 0.000 1.158 114 P CA 1.821 64.829 63.100 -0.154 0.000 0.887 114 P CB 0.065 31.536 31.700 -0.381 0.000 0.792 115 V N -3.940 115.929 119.914 -0.075 0.000 2.913 115 V HA -0.117 4.003 4.120 0.000 0.000 0.260 115 V C 1.848 177.944 176.094 0.004 0.000 1.098 115 V CA 1.653 63.964 62.300 0.018 0.000 1.121 115 V CB -1.359 30.475 31.823 0.019 0.000 0.714 115 V HN -0.034 nan 8.190 nan 0.000 0.487 116 V N 1.719 121.623 119.914 -0.017 0.000 2.690 116 V HA 0.192 4.312 4.120 0.000 0.000 0.240 116 V C 1.332 177.421 176.094 -0.009 0.000 1.078 116 V CA 1.305 63.599 62.300 -0.010 0.000 1.102 116 V CB -0.322 31.492 31.823 -0.015 0.000 0.800 116 V HN 0.840 nan 8.190 nan 0.000 0.479 117 N N 0.069 118.762 118.700 -0.011 0.000 2.598 117 N HA 0.084 4.824 4.740 0.000 0.000 0.295 117 N C 0.718 176.208 175.510 -0.032 0.000 1.729 117 N CA -0.252 52.782 53.050 -0.027 0.000 0.877 117 N CB 0.239 38.711 38.487 -0.026 0.000 1.405 117 N HN 0.220 nan 8.380 nan 0.000 0.491 118 L N 1.193 122.407 121.223 -0.016 0.000 2.013 118 L HA -0.072 4.268 4.340 0.000 0.000 0.212 118 L C 1.714 178.574 176.870 -0.017 0.000 1.073 118 L CA 2.096 56.932 54.840 -0.006 0.000 0.753 118 L CB -0.333 41.737 42.059 0.017 0.000 0.890 118 L HN 0.158 nan 8.230 nan 0.000 0.432 119 E N -0.467 119.713 120.200 -0.033 0.000 2.347 119 E HA -0.222 4.128 4.350 0.000 0.000 0.196 119 E C 1.983 178.524 176.600 -0.098 0.000 1.008 119 E CA 0.830 57.202 56.400 -0.047 0.000 0.852 119 E CB -0.067 29.610 29.700 -0.038 0.000 0.783 119 E HN 0.707 nan 8.360 nan 0.000 0.505 120 E N 0.348 120.437 120.200 -0.185 0.000 2.051 120 E HA -0.177 4.173 4.350 0.000 0.000 0.192 120 E C 0.551 176.878 176.600 -0.454 0.000 0.991 120 E CA 1.039 57.211 56.400 -0.380 0.000 0.799 120 E CB 0.023 29.360 29.700 -0.605 0.000 0.748 120 E HN 0.407 nan 8.360 nan 0.000 0.449 121 H N -0.665 118.400 119.070 -0.007 0.000 2.469 121 H HA 0.221 4.777 4.556 0.000 0.000 0.286 121 H C 1.028 176.350 175.328 -0.010 0.000 1.106 121 H CA -0.371 55.669 56.048 -0.013 0.000 1.055 121 H CB 0.465 30.218 29.762 -0.015 0.000 1.618 121 H HN 0.107 nan 8.280 nan 0.000 0.559 122 L N -0.308 120.947 121.223 0.054 0.000 2.353 122 L HA -0.046 4.294 4.340 0.000 0.000 0.220 122 L C 2.176 179.063 176.870 0.028 0.000 1.133 122 L CA 1.246 56.110 54.840 0.040 0.000 0.798 122 L CB 0.056 42.122 42.059 0.012 0.000 0.922 122 L HN 0.458 nan 8.230 nan 0.000 0.445 123 G N -0.950 107.864 108.800 0.024 0.000 3.337 123 G HA2 0.055 4.015 3.960 0.000 0.000 0.246 123 G HA3 0.055 4.015 3.960 0.000 0.000 0.246 123 G C 0.592 175.492 174.900 -0.000 0.000 1.131 123 G CA -0.297 44.805 45.100 0.003 0.000 0.773 123 G HN -0.031 nan 8.290 nan 0.000 0.544 124 K N 0.291 120.702 120.400 0.019 0.000 2.098 124 K HA 0.396 4.716 4.320 0.000 0.000 0.257 124 K C 0.841 177.417 176.600 -0.040 0.000 0.999 124 K CA -0.622 55.663 56.287 -0.004 0.000 0.924 124 K CB 1.941 34.446 32.500 0.008 0.000 1.028 124 K HN -0.015 nan 8.250 nan 0.000 0.466 125 L N 0.284 121.473 121.223 -0.055 0.000 2.477 125 L HA 0.076 4.416 4.340 0.000 0.000 0.220 125 L C 0.684 177.516 176.870 -0.064 0.000 1.106 125 L CA 0.246 55.039 54.840 -0.078 0.000 0.851 125 L CB 0.044 42.059 42.059 -0.073 0.000 0.994 125 L HN 0.545 nan 8.230 nan 0.000 0.462 126 N N 0.279 118.952 118.700 -0.046 0.000 2.500 126 N HA 0.311 5.052 4.740 0.000 0.000 0.291 126 N C -1.724 173.760 175.510 -0.043 0.000 1.092 126 N CA -0.056 52.984 53.050 -0.016 0.000 0.890 126 N CB 2.499 40.996 38.487 0.017 0.000 1.466 126 N HN -0.288 nan 8.380 nan 0.000 0.507 127 V N 2.983 122.878 119.914 -0.033 0.000 2.604 127 V HA 0.436 4.556 4.120 0.000 0.000 0.305 127 V C -0.082 175.985 176.094 -0.046 0.000 1.043 127 V CA -0.964 61.299 62.300 -0.061 0.000 0.888 127 V CB 1.831 33.647 31.823 -0.013 0.000 0.995 127 V HN 0.719 nan 8.190 nan 0.000 0.429 128 N N 3.703 122.366 118.700 -0.062 0.000 2.421 128 N HA 0.408 5.148 4.740 0.000 0.000 0.285 128 N C 0.246 175.787 175.510 0.052 0.000 1.027 128 N CA -0.552 52.487 53.050 -0.018 0.000 0.918 128 N CB 1.179 39.661 38.487 -0.009 0.000 1.152 128 N HN 0.516 nan 8.380 nan 0.000 0.485 129 M N 3.531 123.150 119.600 0.031 0.000 2.549 129 M HA 0.169 4.649 4.480 0.000 0.000 0.273 129 M C 0.518 176.816 176.300 -0.004 0.000 1.213 129 M CA -0.307 55.009 55.300 0.026 0.000 0.976 129 M CB -1.327 31.287 32.600 0.023 0.000 1.457 129 M HN 0.525 nan 8.290 nan 0.000 0.485 130 V N -1.445 118.472 119.914 0.004 0.000 0.688 130 V HA -0.349 3.771 4.120 0.000 0.000 0.092 130 V C 0.566 176.587 176.094 -0.121 0.000 0.811 130 V CA 1.967 64.201 62.300 -0.110 0.000 3.105 130 V CB -1.925 29.762 31.823 -0.227 0.000 0.209 130 V HN 0.676 nan 8.190 nan 0.000 0.128 131 T N -2.948 111.509 114.554 -0.160 0.000 2.762 131 T HA 0.534 4.884 4.350 0.000 0.000 0.301 131 T C 0.639 175.326 174.700 -0.022 0.000 1.299 131 T CA -0.038 62.000 62.100 -0.102 0.000 1.005 131 T CB 1.444 70.087 68.868 -0.375 0.000 1.377 131 T HN 1.683 nan 8.240 nan 0.000 0.504 132 C N 0.140 119.508 119.300 0.114 0.000 2.429 132 C HA 0.260 4.720 4.460 0.000 0.000 0.277 132 C C 3.006 178.060 174.990 0.106 0.000 1.262 132 C CA 1.030 60.114 59.018 0.110 0.000 1.733 132 C CB -2.037 25.789 27.740 0.144 0.000 2.010 132 C HN 1.067 nan 8.230 nan 0.000 0.483 133 G N 1.087 110.001 108.800 0.190 0.000 2.418 133 G HA2 0.165 4.125 3.960 0.000 0.000 0.217 133 G HA3 0.165 4.125 3.960 0.000 0.000 0.217 133 G C 1.777 176.657 174.900 -0.034 0.000 1.158 133 G CA 1.095 46.279 45.100 0.139 0.000 0.771 133 G HN 0.671 nan 8.290 nan 0.000 0.545 134 G N 0.089 108.793 108.800 -0.159 0.000 2.433 134 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 134 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 134 G C 1.814 176.646 174.900 -0.113 0.000 1.186 134 G CA 1.040 46.027 45.100 -0.189 0.000 0.779 134 G HN 0.344 nan 8.290 nan 0.000 0.543 135 Q N 0.531 120.282 119.800 -0.083 0.000 2.135 135 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 135 Q C 2.880 178.851 176.000 -0.049 0.000 0.981 135 Q CA 1.492 57.249 55.803 -0.076 0.000 0.856 135 Q CB -0.631 28.064 28.738 -0.072 0.000 0.902 135 Q HN 0.481 nan 8.270 nan 0.000 0.425 136 A N 0.516 123.356 122.820 0.032 0.000 1.968 136 A HA -0.094 4.226 4.320 0.000 0.000 0.217 136 A C 2.157 179.842 177.584 0.167 0.000 1.169 136 A CA 1.920 54.063 52.037 0.177 0.000 0.638 136 A CB -0.300 18.812 19.000 0.186 0.000 0.812 136 A HN 0.511 nan 8.150 nan 0.000 0.446 137 T N -3.465 111.110 114.554 0.036 0.000 3.000 137 T HA 0.233 4.583 4.350 0.000 0.000 0.248 137 T C 1.733 176.408 174.700 -0.043 0.000 1.034 137 T CA 0.579 62.675 62.100 -0.008 0.000 1.060 137 T CB -0.413 68.418 68.868 -0.061 0.000 0.983 137 T HN 0.208 nan 8.240 nan 0.000 0.482 138 I N 2.262 122.792 120.570 -0.067 0.000 2.264 138 I HA -0.044 4.126 4.170 0.000 0.000 0.248 138 I C -0.759 175.328 176.117 -0.050 0.000 1.111 138 I CA 1.087 62.338 61.300 -0.081 0.000 1.382 138 I CB -0.979 36.954 38.000 -0.112 0.000 1.060 138 I HN 0.216 nan 8.210 nan 0.000 0.418 139 P HA -0.172 nan 4.420 nan 0.000 0.216 139 P C 1.806 179.114 177.300 0.013 0.000 1.150 139 P CA 1.399 64.493 63.100 -0.011 0.000 0.837 139 P CB -0.037 31.651 31.700 -0.018 0.000 0.786 140 M N -1.448 118.166 119.600 0.023 0.000 2.175 140 M HA -0.074 4.406 4.480 0.000 0.000 0.264 140 M C 1.990 178.277 176.300 -0.021 0.000 1.063 140 M CA 1.429 56.734 55.300 0.008 0.000 1.119 140 M CB -1.497 31.094 32.600 -0.014 0.000 1.377 140 M HN -0.143 nan 8.290 nan 0.000 0.415 141 V N 0.660 120.549 119.914 -0.042 0.000 2.307 141 V HA -0.189 3.931 4.120 0.000 0.000 0.245 141 V C 2.740 178.813 176.094 -0.036 0.000 1.045 141 V CA 1.804 64.071 62.300 -0.055 0.000 1.024 141 V CB -1.398 30.376 31.823 -0.082 0.000 0.651 141 V HN 0.473 nan 8.190 nan 0.000 0.449 142 A N 0.008 122.810 122.820 -0.030 0.000 1.972 142 A HA -0.074 4.246 4.320 0.000 0.000 0.219 142 A C 2.401 179.982 177.584 -0.004 0.000 1.169 142 A CA 1.883 53.909 52.037 -0.018 0.000 0.635 142 A CB -0.673 18.318 19.000 -0.016 0.000 0.810 142 A HN 0.567 nan 8.150 nan 0.000 0.446 143 A N -0.573 122.250 122.820 0.005 0.000 1.933 143 A HA 0.005 4.325 4.320 0.000 0.000 0.218 143 A C 2.179 179.776 177.584 0.023 0.000 1.175 143 A CA 1.849 53.898 52.037 0.020 0.000 0.628 143 A CB -0.700 18.319 19.000 0.032 0.000 0.814 143 A HN 0.391 nan 8.150 nan 0.000 0.444 144 V N -0.749 119.175 119.914 0.016 0.000 2.407 144 V HA -0.131 3.989 4.120 0.000 0.000 0.245 144 V C 2.650 178.746 176.094 0.004 0.000 1.041 144 V CA 1.969 64.283 62.300 0.023 0.000 1.040 144 V CB -0.629 31.208 31.823 0.023 0.000 0.671 144 V HN 0.513 nan 8.190 nan 0.000 0.455 145 S N 0.669 116.363 115.700 -0.011 0.000 2.419 145 S HA -0.200 4.270 4.470 0.000 0.000 0.235 145 S C 1.925 176.519 174.600 -0.010 0.000 1.019 145 S CA 1.592 59.781 58.200 -0.019 0.000 0.982 145 S CB -0.346 62.840 63.200 -0.023 0.000 0.789 145 S HN 0.748 nan 8.310 nan 0.000 0.490 146 R N 0.600 121.100 120.500 -0.001 0.000 2.323 146 R HA 0.137 4.477 4.340 0.000 0.000 0.198 146 R C 1.085 177.389 176.300 0.005 0.000 0.988 146 R CA 0.565 56.667 56.100 0.003 0.000 1.041 146 R CB -0.232 30.073 30.300 0.007 0.000 0.926 146 R HN 0.300 nan 8.270 nan 0.000 0.476 147 V N -0.098 119.820 119.914 0.007 0.000 3.151 147 V HA 0.373 4.493 4.120 0.000 0.000 0.241 147 V C 0.757 176.851 176.094 0.000 0.000 1.173 147 V CA 0.804 63.109 62.300 0.008 0.000 1.154 147 V CB 0.820 32.655 31.823 0.020 0.000 0.898 147 V HN 0.474 nan 8.190 nan 0.000 0.473 148 A N -0.244 122.571 122.820 -0.008 0.000 2.612 148 A HA 0.574 4.894 4.320 0.000 0.000 0.293 148 A C -0.699 176.851 177.584 -0.056 0.000 1.075 148 A CA -0.616 51.406 52.037 -0.024 0.000 0.680 148 A CB 1.231 20.222 19.000 -0.016 0.000 1.279 148 A HN 0.100 nan 8.150 nan 0.000 0.411 149 K N 1.111 121.461 120.400 -0.084 0.000 2.447 149 K HA 0.361 4.681 4.320 0.000 0.000 0.281 149 K C -0.882 175.566 176.600 -0.254 0.000 1.031 149 K CA 0.075 56.281 56.287 -0.135 0.000 1.019 149 K CB 0.266 32.688 32.500 -0.130 0.000 0.918 149 K HN 0.408 nan 8.250 nan 0.000 0.476 150 V N 6.068 125.869 119.914 -0.189 0.000 2.364 150 V HA 0.107 4.228 4.120 0.000 0.000 0.272 150 V C 0.467 176.453 176.094 -0.181 0.000 1.036 150 V CA -0.417 61.768 62.300 -0.193 0.000 0.880 150 V CB 0.983 32.748 31.823 -0.097 0.000 0.991 150 V HN 0.896 nan 8.190 nan 0.000 0.460 151 H N 3.454 122.488 119.070 -0.060 0.000 2.415 151 H HA 0.129 4.685 4.556 0.000 0.000 0.297 151 H C -0.158 175.089 175.328 -0.135 0.000 1.048 151 H CA 1.133 57.092 56.048 -0.148 0.000 1.365 151 H CB 0.331 29.818 29.762 -0.459 0.000 1.421 151 H HN 0.595 nan 8.280 nan 0.000 0.533 152 Y N -0.168 120.041 120.300 -0.151 0.000 2.521 152 Y HA 0.558 5.108 4.550 0.000 0.000 0.332 152 Y C -1.860 173.994 175.900 -0.076 0.000 1.121 152 Y CA -1.304 56.713 58.100 -0.137 0.000 1.037 152 Y CB 1.344 39.664 38.460 -0.233 0.000 1.330 152 Y HN 0.018 nan 8.280 nan 0.000 0.452 153 A N 4.856 127.283 122.820 -0.654 0.000 2.455 153 A HA 0.667 4.987 4.320 0.000 0.000 0.300 153 A C -1.663 175.545 177.584 -0.626 0.000 1.040 153 A CA -0.674 51.087 52.037 -0.461 0.000 0.697 153 A CB 1.714 20.570 19.000 -0.240 0.000 1.265 153 A HN 0.724 nan 8.150 nan 0.000 0.407 154 E N 1.685 121.665 120.200 -0.367 0.000 2.234 154 E HA 0.614 4.964 4.350 0.000 0.000 0.266 154 E C -1.393 175.150 176.600 -0.095 0.000 0.877 154 E CA -0.669 55.611 56.400 -0.200 0.000 0.758 154 E CB 1.410 31.130 29.700 0.033 0.000 1.170 154 E HN 0.791 nan 8.360 nan 0.000 0.415 155 I N 1.006 121.522 120.570 -0.090 0.000 2.646 155 I HA 0.582 4.752 4.170 0.000 0.000 0.299 155 I C -1.481 174.612 176.117 -0.040 0.000 1.036 155 I CA -0.852 60.383 61.300 -0.109 0.000 1.074 155 I CB 2.040 39.978 38.000 -0.103 0.000 1.258 155 I HN 0.185 nan 8.210 nan 0.000 0.430 156 V N 5.053 124.915 119.914 -0.085 0.000 2.407 156 V HA 0.826 4.946 4.120 0.000 0.000 0.291 156 V C 0.234 176.320 176.094 -0.013 0.000 1.018 156 V CA -0.510 61.780 62.300 -0.016 0.000 0.842 156 V CB 1.119 32.927 31.823 -0.024 0.000 0.996 156 V HN 1.057 nan 8.190 nan 0.000 0.426 157 A N 3.610 126.456 122.820 0.043 0.000 2.276 157 A HA 0.820 5.140 4.320 0.000 0.000 0.316 157 A C 0.032 177.615 177.584 -0.001 0.000 1.229 157 A CA -0.349 51.714 52.037 0.044 0.000 0.851 157 A CB 0.969 20.057 19.000 0.146 0.000 1.165 157 A HN 0.683 nan 8.150 nan 0.000 0.513 158 S N 1.805 117.505 115.700 -0.001 0.000 2.552 158 S HA 0.664 5.134 4.470 0.000 0.000 0.314 158 S C -0.260 174.339 174.600 -0.001 0.000 1.099 158 S CA -0.426 57.767 58.200 -0.011 0.000 1.070 158 S CB 0.696 63.895 63.200 -0.002 0.000 0.998 158 S HN 0.770 nan 8.310 nan 0.000 0.474 159 I N -0.224 120.339 120.570 -0.013 0.000 2.892 159 I HA 0.705 4.875 4.170 0.000 0.000 0.306 159 I C 0.069 176.193 176.117 0.011 0.000 1.078 159 I CA -0.888 60.422 61.300 0.016 0.000 1.032 159 I CB 1.885 39.894 38.000 0.015 0.000 1.229 159 I HN 0.463 nan 8.210 nan 0.000 0.435 160 S N 2.177 117.905 115.700 0.046 0.000 2.533 160 S HA 0.110 4.580 4.470 0.000 0.000 0.282 160 S C 1.147 175.752 174.600 0.008 0.000 1.304 160 S CA -0.091 58.105 58.200 -0.006 0.000 1.063 160 S CB 0.548 63.721 63.200 -0.045 0.000 0.881 160 S HN 0.731 nan 8.310 nan 0.000 0.493 161 S N 4.728 120.413 115.700 -0.025 0.000 2.387 161 S HA -0.179 4.291 4.470 0.000 0.000 0.230 161 S C 1.781 176.387 174.600 0.009 0.000 1.035 161 S CA 1.719 59.911 58.200 -0.014 0.000 1.014 161 S CB -0.275 62.909 63.200 -0.026 0.000 0.836 161 S HN 0.922 nan 8.310 nan 0.000 0.466 162 K N 1.607 122.016 120.400 0.014 0.000 2.504 162 K HA 0.075 4.395 4.320 0.000 0.000 0.195 162 K C 1.667 178.323 176.600 0.093 0.000 1.036 162 K CA 1.236 57.548 56.287 0.042 0.000 0.984 162 K CB -0.263 32.255 32.500 0.029 0.000 0.788 162 K HN 0.433 nan 8.250 nan 0.000 0.488 163 S N 0.201 115.982 115.700 0.135 0.000 2.524 163 S HA 0.219 4.689 4.470 0.000 0.000 0.216 163 S C 0.887 175.534 174.600 0.078 0.000 0.987 163 S CA -0.290 57.989 58.200 0.131 0.000 0.909 163 S CB 0.198 63.512 63.200 0.190 0.000 0.781 163 S HN 0.331 nan 8.310 nan 0.000 0.521 164 A N 1.615 124.467 122.820 0.053 0.000 2.294 164 A HA 0.729 5.049 4.320 0.000 0.000 0.316 164 A C 0.731 178.335 177.584 0.033 0.000 1.359 164 A CA -0.343 51.713 52.037 0.031 0.000 0.956 164 A CB -0.042 18.957 19.000 -0.002 0.000 1.155 164 A HN 0.479 nan 8.150 nan 0.000 0.544 165 G N 2.199 111.026 108.800 0.045 0.000 2.588 165 G HA2 0.443 4.403 3.960 0.000 0.000 0.278 165 G HA3 0.443 4.403 3.960 0.000 0.000 0.278 165 G C -1.478 173.442 174.900 0.033 0.000 1.307 165 G CA -1.165 43.961 45.100 0.044 0.000 1.016 165 G HN 0.404 nan 8.290 nan 0.000 0.503 166 P HA -0.074 nan 4.420 nan 0.000 0.218 166 P C 1.967 179.287 177.300 0.033 0.000 1.148 166 P CA 1.629 64.746 63.100 0.028 0.000 0.822 166 P CB 0.058 31.775 31.700 0.028 0.000 0.784 167 G N -1.133 107.692 108.800 0.041 0.000 2.422 167 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 167 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 167 G C 1.437 176.366 174.900 0.048 0.000 1.146 167 G CA 1.307 46.435 45.100 0.048 0.000 0.769 167 G HN 0.189 nan 8.290 nan 0.000 0.547 168 T N 0.652 115.232 114.554 0.043 0.000 2.812 168 T HA -0.043 4.307 4.350 0.000 0.000 0.264 168 T C 2.488 177.199 174.700 0.017 0.000 1.042 168 T CA 0.961 63.083 62.100 0.037 0.000 1.140 168 T CB -0.120 68.761 68.868 0.021 0.000 0.870 168 T HN 0.256 nan 8.240 nan 0.000 0.445 169 R N 1.174 121.679 120.500 0.009 0.000 2.152 169 R HA 0.126 4.466 4.340 0.000 0.000 0.232 169 R C 2.515 178.822 176.300 0.013 0.000 1.117 169 R CA 1.031 57.131 56.100 -0.001 0.000 0.981 169 R CB -0.263 30.037 30.300 -0.001 0.000 0.870 169 R HN 0.316 nan 8.270 nan 0.000 0.451 170 A N 1.842 124.677 122.820 0.026 0.000 2.123 170 A HA -0.067 4.253 4.320 0.000 0.000 0.214 170 A C 0.679 178.288 177.584 0.043 0.000 1.152 170 A CA 0.745 52.801 52.037 0.032 0.000 0.728 170 A CB -0.128 18.894 19.000 0.036 0.000 0.814 170 A HN 0.439 nan 8.150 nan 0.000 0.464 171 N N -0.461 118.271 118.700 0.053 0.000 2.598 171 N HA 0.191 4.931 4.740 0.000 0.000 0.309 171 N C 0.316 175.885 175.510 0.099 0.000 1.645 171 N CA -0.390 52.705 53.050 0.075 0.000 0.936 171 N CB -0.021 38.516 38.487 0.084 0.000 1.323 171 N HN 0.135 nan 8.380 nan 0.000 0.497 172 I N 0.020 120.629 120.570 0.065 0.000 2.252 172 I HA -0.149 4.021 4.170 0.000 0.000 0.245 172 I C 0.930 177.120 176.117 0.121 0.000 1.102 172 I CA 0.972 62.309 61.300 0.061 0.000 1.385 172 I CB -0.523 37.473 38.000 -0.008 0.000 1.064 172 I HN 0.186 nan 8.210 nan 0.000 0.414 173 D N 1.112 121.566 120.400 0.091 0.000 2.104 173 D HA -0.190 4.450 4.640 0.000 0.000 0.194 173 D C 2.084 178.451 176.300 0.113 0.000 0.994 173 D CA 1.213 55.269 54.000 0.093 0.000 0.830 173 D CB -0.152 40.687 40.800 0.065 0.000 0.959 173 D HN 0.310 nan 8.370 nan 0.000 0.452 174 E N -0.089 120.176 120.200 0.108 0.000 2.118 174 E HA -0.144 4.206 4.350 0.000 0.000 0.195 174 E C 1.819 178.483 176.600 0.108 0.000 0.992 174 E CA 0.443 56.900 56.400 0.095 0.000 0.804 174 E CB -0.418 29.333 29.700 0.084 0.000 0.741 174 E HN 0.354 nan 8.360 nan 0.000 0.458 175 F N 1.407 121.361 119.950 0.007 0.000 2.091 175 F HA -0.298 4.229 4.527 0.000 0.000 0.299 175 F C 2.432 178.223 175.800 -0.014 0.000 1.103 175 F CA 2.114 60.111 58.000 -0.005 0.000 1.228 175 F CB -0.554 38.445 39.000 -0.002 0.000 0.984 175 F HN 0.120 nan 8.300 nan 0.000 0.477 176 T N -2.124 112.604 114.554 0.289 0.000 2.777 176 T HA -0.158 4.192 4.350 0.000 0.000 0.266 176 T C 1.704 176.404 174.700 0.001 0.000 1.040 176 T CA 1.473 63.674 62.100 0.168 0.000 1.141 176 T CB -0.692 68.285 68.868 0.182 0.000 0.868 176 T HN 0.492 nan 8.240 nan 0.000 0.444 177 E N 0.826 121.037 120.200 0.019 0.000 2.028 177 E HA -0.086 4.264 4.350 0.000 0.000 0.191 177 E C 2.546 179.117 176.600 -0.048 0.000 0.988 177 E CA 1.607 58.007 56.400 0.000 0.000 0.799 177 E CB -0.520 29.198 29.700 0.031 0.000 0.755 177 E HN 0.488 nan 8.360 nan 0.000 0.447 178 T N 0.905 115.417 114.554 -0.069 0.000 2.746 178 T HA -0.121 4.229 4.350 0.000 0.000 0.267 178 T C 2.039 176.552 174.700 -0.312 0.000 1.039 178 T CA 1.742 63.771 62.100 -0.119 0.000 1.142 178 T CB -0.343 68.484 68.868 -0.069 0.000 0.866 178 T HN 0.179 nan 8.240 nan 0.000 0.444 179 T N 2.119 116.439 114.554 -0.390 0.000 2.777 179 T HA -0.121 4.229 4.350 0.000 0.000 0.266 179 T C 2.500 177.012 174.700 -0.313 0.000 1.040 179 T CA 1.540 63.372 62.100 -0.447 0.000 1.141 179 T CB -0.462 68.046 68.868 -0.600 0.000 0.868 179 T HN 0.610 nan 8.240 nan 0.000 0.444 180 S N 2.171 117.745 115.700 -0.211 0.000 2.356 180 S HA -0.121 4.349 4.470 0.000 0.000 0.223 180 S C 1.953 176.471 174.600 -0.136 0.000 1.032 180 S CA 0.919 59.033 58.200 -0.143 0.000 1.005 180 S CB -0.395 62.762 63.200 -0.071 0.000 0.867 180 S HN 0.472 nan 8.310 nan 0.000 0.449 181 K N 1.769 122.096 120.400 -0.122 0.000 2.097 181 K HA 0.108 4.428 4.320 0.000 0.000 0.206 181 K C 2.486 179.000 176.600 -0.144 0.000 1.049 181 K CA 1.163 57.416 56.287 -0.057 0.000 0.933 181 K CB -0.489 32.053 32.500 0.071 0.000 0.717 181 K HN 0.508 nan 8.250 nan 0.000 0.442 182 A N 1.186 123.725 122.820 -0.467 0.000 2.014 182 A HA -0.056 4.264 4.320 0.000 0.000 0.218 182 A C 2.019 179.437 177.584 -0.277 0.000 1.163 182 A CA 0.866 52.540 52.037 -0.604 0.000 0.652 182 A CB -0.448 17.900 19.000 -1.087 0.000 0.808 182 A HN 0.156 nan 8.150 nan 0.000 0.449 183 I N -0.367 120.065 120.570 -0.230 0.000 2.286 183 I HA -0.267 3.903 4.170 0.000 0.000 0.248 183 I C 2.443 178.495 176.117 -0.109 0.000 1.115 183 I CA 1.524 62.726 61.300 -0.164 0.000 1.392 183 I CB -0.240 37.655 38.000 -0.176 0.000 1.065 183 I HN 0.439 nan 8.210 nan 0.000 0.418 184 E N 0.035 120.185 120.200 -0.084 0.000 2.016 184 E HA -0.143 4.207 4.350 0.000 0.000 0.190 184 E C 2.296 178.896 176.600 -0.001 0.000 0.985 184 E CA 1.250 57.631 56.400 -0.032 0.000 0.802 184 E CB -0.107 29.590 29.700 -0.006 0.000 0.762 184 E HN 0.193 nan 8.360 nan 0.000 0.448 185 V N 1.598 121.531 119.914 0.033 0.000 2.261 185 V HA -0.236 3.885 4.120 0.000 0.000 0.246 185 V C 2.151 178.285 176.094 0.068 0.000 1.047 185 V CA 1.403 63.756 62.300 0.089 0.000 1.015 185 V CB -0.331 31.620 31.823 0.214 0.000 0.642 185 V HN 0.288 nan 8.190 nan 0.000 0.446 186 I N 0.569 121.164 120.570 0.042 0.000 2.731 186 I HA 0.078 4.248 4.170 0.000 0.000 0.260 186 I C 2.510 178.619 176.117 -0.014 0.000 1.138 186 I CA 1.611 62.926 61.300 0.024 0.000 1.461 186 I CB -1.773 36.235 38.000 0.014 0.000 1.128 186 I HN 0.374 nan 8.210 nan 0.000 0.438 187 G N 0.238 109.012 108.800 -0.043 0.000 2.464 187 G HA2 0.142 4.102 3.960 0.000 0.000 0.217 187 G HA3 0.142 4.102 3.960 0.000 0.000 0.217 187 G C 1.432 176.309 174.900 -0.038 0.000 1.138 187 G CA 0.803 45.873 45.100 -0.051 0.000 0.793 187 G HN 0.538 nan 8.290 nan 0.000 0.539 188 G N -1.257 107.526 108.800 -0.028 0.000 2.157 188 G HA2 0.138 4.098 3.960 0.000 0.000 0.239 188 G HA3 0.138 4.098 3.960 0.000 0.000 0.239 188 G C 0.479 175.362 174.900 -0.028 0.000 0.982 188 G CA 0.355 45.444 45.100 -0.020 0.000 0.650 188 G HN 1.331 nan 8.290 nan 0.000 0.527 189 A N 0.102 122.895 122.820 -0.045 0.000 2.371 189 A HA 0.851 5.171 4.320 0.000 0.000 0.257 189 A C 1.679 179.254 177.584 -0.014 0.000 1.089 189 A CA 0.861 52.868 52.037 -0.051 0.000 0.794 189 A CB 0.698 19.639 19.000 -0.098 0.000 1.029 189 A HN 1.689 nan 8.150 nan 0.000 0.488 190 A N 1.023 123.853 122.820 0.016 0.000 1.969 190 A HA 0.158 4.478 4.320 0.000 0.000 0.218 190 A C 1.128 178.752 177.584 0.067 0.000 1.169 190 A CA 2.091 54.165 52.037 0.062 0.000 0.635 190 A CB -0.193 18.880 19.000 0.122 0.000 0.810 190 A HN 0.766 nan 8.150 nan 0.000 0.445 191 K N -1.705 118.728 120.400 0.055 0.000 2.525 191 K HA 0.557 4.877 4.320 0.000 0.000 0.254 191 K C -0.437 176.123 176.600 -0.068 0.000 0.934 191 K CA 0.326 56.653 56.287 0.066 0.000 0.802 191 K CB 1.557 34.182 32.500 0.208 0.000 1.295 191 K HN 0.223 nan 8.250 nan 0.000 0.433 192 G N 2.094 110.841 108.800 -0.088 0.000 2.537 192 G HA2 0.680 4.640 3.960 0.000 0.000 0.308 192 G HA3 0.680 4.640 3.960 0.000 0.000 0.308 192 G C -1.548 173.260 174.900 -0.153 0.000 1.237 192 G CA -0.636 44.336 45.100 -0.213 0.000 0.968 192 G HN 0.547 nan 8.290 nan 0.000 0.481 193 K N -0.735 119.543 120.400 -0.202 0.000 2.542 193 K HA 0.668 4.988 4.320 0.000 0.000 0.259 193 K C -1.428 175.138 176.600 -0.058 0.000 0.932 193 K CA -0.697 55.550 56.287 -0.067 0.000 0.820 193 K CB 2.212 34.731 32.500 0.032 0.000 1.345 193 K HN 0.873 nan 8.250 nan 0.000 0.432 194 A N 4.391 127.213 122.820 0.003 0.000 2.422 194 A HA 0.743 5.063 4.320 0.000 0.000 0.302 194 A C -1.334 176.333 177.584 0.137 0.000 1.041 194 A CA -0.753 51.310 52.037 0.045 0.000 0.708 194 A CB 0.791 19.781 19.000 -0.016 0.000 1.257 194 A HN 0.637 nan 8.150 nan 0.000 0.414 195 I N 2.211 122.873 120.570 0.155 0.000 2.545 195 I HA 0.534 4.704 4.170 0.000 0.000 0.292 195 I C -0.772 175.414 176.117 0.116 0.000 1.040 195 I CA -0.517 60.861 61.300 0.129 0.000 1.068 195 I CB 2.096 40.147 38.000 0.085 0.000 1.251 195 I HN 0.692 nan 8.210 nan 0.000 0.424 196 I N 6.600 127.166 120.570 -0.006 0.000 2.498 196 I HA 0.538 4.708 4.170 0.000 0.000 0.290 196 I C -1.494 174.538 176.117 -0.141 0.000 1.032 196 I CA -0.568 60.618 61.300 -0.190 0.000 1.073 196 I CB 1.362 38.923 38.000 -0.731 0.000 1.251 196 I HN 0.350 nan 8.210 nan 0.000 0.426 197 I N 7.597 128.104 120.570 -0.106 0.000 2.498 197 I HA 0.407 4.577 4.170 0.000 0.000 0.290 197 I C -0.467 175.607 176.117 -0.071 0.000 1.032 197 I CA -0.637 60.622 61.300 -0.068 0.000 1.073 197 I CB 1.865 39.848 38.000 -0.029 0.000 1.251 197 I HN 0.638 nan 8.210 nan 0.000 0.426 198 M N 5.075 124.636 119.600 -0.064 0.000 2.238 198 M HA 0.347 4.827 4.480 0.000 0.000 0.350 198 M C -0.346 175.932 176.300 -0.038 0.000 1.138 198 M CA -0.120 55.148 55.300 -0.052 0.000 1.040 198 M CB 1.472 34.040 32.600 -0.052 0.000 1.639 198 M HN 0.499 nan 8.290 nan 0.000 0.451 199 N N 3.870 122.548 118.700 -0.036 0.000 2.346 199 N HA 0.458 5.198 4.740 0.000 0.000 0.289 199 N C -2.293 173.186 175.510 -0.051 0.000 1.027 199 N CA -1.572 51.455 53.050 -0.038 0.000 0.864 199 N CB 2.158 40.625 38.487 -0.034 0.000 1.370 199 N HN 0.321 nan 8.380 nan 0.000 0.481 200 P HA 0.139 nan 4.420 nan 0.000 0.258 200 P C -0.346 176.909 177.300 -0.074 0.000 1.416 200 P CA 0.018 63.082 63.100 -0.060 0.000 0.927 200 P CB 0.103 31.777 31.700 -0.043 0.000 1.444 201 A N 0.704 123.479 122.820 -0.076 0.000 2.520 201 A HA 0.140 4.460 4.320 0.000 0.000 0.235 201 A C 0.562 178.081 177.584 -0.109 0.000 1.065 201 A CA 0.370 52.360 52.037 -0.078 0.000 0.764 201 A CB 0.092 19.051 19.000 -0.067 0.000 1.002 201 A HN 0.064 nan 8.150 nan 0.000 0.502 202 E N 1.066 121.212 120.200 -0.090 0.000 2.221 202 E HA 0.487 4.837 4.350 0.000 0.000 0.268 202 E C -2.192 174.358 176.600 -0.083 0.000 0.933 202 E CA -1.702 54.639 56.400 -0.099 0.000 0.809 202 E CB 0.281 29.935 29.700 -0.077 0.000 1.190 202 E HN 0.578 nan 8.360 nan 0.000 0.406 203 P HA -0.051 nan 4.420 nan 0.000 0.267 203 P C -2.564 174.625 177.300 -0.186 0.000 1.145 203 P CA -0.403 62.629 63.100 -0.114 0.000 0.753 203 P CB -0.672 30.983 31.700 -0.074 0.000 0.748 204 P HA 0.076 nan 4.420 nan 0.000 0.268 204 P C -0.288 176.763 177.300 -0.415 0.000 1.205 204 P CA 0.126 62.885 63.100 -0.569 0.000 0.771 204 P CB 0.446 31.378 31.700 -1.280 0.000 0.858 205 L N 3.707 124.768 121.223 -0.269 0.000 2.331 205 L HA 0.303 4.643 4.340 0.000 0.000 0.278 205 L C 1.119 178.008 176.870 0.031 0.000 1.106 205 L CA -0.686 54.100 54.840 -0.090 0.000 0.824 205 L CB 0.435 42.459 42.059 -0.058 0.000 1.142 205 L HN 0.393 nan 8.230 nan 0.000 0.443 206 I N 4.215 124.828 120.570 0.072 0.000 2.752 206 I HA -0.029 4.141 4.170 0.000 0.000 0.287 206 I C 0.718 176.886 176.117 0.084 0.000 1.188 206 I CA -0.131 61.242 61.300 0.121 0.000 1.427 206 I CB 0.861 38.906 38.000 0.075 0.000 1.365 206 I HN 0.715 nan 8.210 nan 0.000 0.585 207 M N 7.476 127.132 119.600 0.094 0.000 2.248 207 M HA 0.058 4.538 4.480 0.000 0.000 0.343 207 M C -0.817 175.504 176.300 0.034 0.000 1.243 207 M CA 0.609 55.947 55.300 0.064 0.000 1.025 207 M CB 0.103 32.742 32.600 0.066 0.000 1.759 207 M HN 0.530 nan 8.290 nan 0.000 0.452 208 R N 4.061 124.574 120.500 0.023 0.000 2.711 208 R HA 0.555 4.895 4.340 0.000 0.000 0.284 208 R C -1.425 174.871 176.300 -0.007 0.000 0.968 208 R CA -0.613 55.492 56.100 0.008 0.000 0.924 208 R CB 1.581 31.894 30.300 0.021 0.000 1.162 208 R HN 0.724 nan 8.270 nan 0.000 0.465 209 D N 1.080 121.456 120.400 -0.040 0.000 2.936 209 D HA 0.261 4.901 4.640 0.000 0.000 0.238 209 D C -0.852 175.344 176.300 -0.173 0.000 1.248 209 D CA -0.315 53.640 54.000 -0.075 0.000 0.903 209 D CB 2.846 43.617 40.800 -0.049 0.000 1.544 209 D HN 0.245 nan 8.370 nan 0.000 0.543 210 T N 1.037 115.426 114.554 -0.275 0.000 2.807 210 T HA 0.447 4.797 4.350 0.000 0.000 0.279 210 T C -0.128 174.183 174.700 -0.648 0.000 0.993 210 T CA -0.538 61.215 62.100 -0.579 0.000 0.970 210 T CB 1.949 70.388 68.868 -0.716 0.000 0.950 210 T HN 0.034 nan 8.240 nan 0.000 0.441 211 V N 3.968 123.461 119.914 -0.702 0.000 2.487 211 V HA 0.472 4.592 4.120 0.000 0.000 0.298 211 V C -1.367 174.390 176.094 -0.563 0.000 1.028 211 V CA -0.925 61.067 62.300 -0.513 0.000 0.860 211 V CB 1.217 32.867 31.823 -0.288 0.000 0.991 211 V HN 0.793 nan 8.190 nan 0.000 0.427 212 Y N 3.296 123.491 120.300 -0.174 0.000 2.328 212 Y HA 0.686 5.236 4.550 0.000 0.000 0.337 212 Y C -0.055 175.790 175.900 -0.091 0.000 0.966 212 Y CA -1.023 57.004 58.100 -0.122 0.000 1.136 212 Y CB 2.048 40.473 38.460 -0.059 0.000 1.170 212 Y HN 0.351 nan 8.280 nan 0.000 0.470 213 V N 5.321 125.290 119.914 0.092 0.000 2.483 213 V HA 0.353 4.473 4.120 0.000 0.000 0.297 213 V C -0.973 175.171 176.094 0.083 0.000 1.027 213 V CA -0.827 61.497 62.300 0.040 0.000 0.855 213 V CB 1.915 33.737 31.823 -0.001 0.000 0.995 213 V HN 0.513 nan 8.190 nan 0.000 0.424 214 L N 6.019 127.295 121.223 0.089 0.000 2.262 214 L HA 0.795 5.135 4.340 0.000 0.000 0.288 214 L C 0.262 177.172 176.870 0.066 0.000 1.035 214 L CA 0.540 55.443 54.840 0.106 0.000 0.820 214 L CB 1.187 43.308 42.059 0.103 0.000 1.204 214 L HN 0.837 nan 8.230 nan 0.000 0.424 215 S N 3.846 119.585 115.700 0.065 0.000 2.715 215 S HA 0.966 5.436 4.470 0.000 0.000 0.307 215 S C 0.099 174.710 174.600 0.017 0.000 1.119 215 S CA -0.447 57.711 58.200 -0.071 0.000 0.937 215 S CB 1.064 64.242 63.200 -0.036 0.000 1.150 215 S HN 1.005 nan 8.310 nan 0.000 0.521 216 A N 0.690 123.447 122.820 -0.105 0.000 2.409 216 A HA 0.641 4.961 4.320 0.000 0.000 0.246 216 A C 0.882 178.513 177.584 0.080 0.000 1.099 216 A CA -0.064 52.032 52.037 0.099 0.000 0.789 216 A CB -0.996 18.032 19.000 0.046 0.000 1.053 216 A HN 1.811 nan 8.150 nan 0.000 0.503 217 A N -0.417 122.457 122.820 0.090 0.000 2.565 217 A HA 0.499 4.819 4.320 0.000 0.000 0.237 217 A C 0.531 178.131 177.584 0.026 0.000 1.053 217 A CA 0.785 52.857 52.037 0.057 0.000 0.755 217 A CB -0.575 18.455 19.000 0.049 0.000 0.980 217 A HN 2.492 nan 8.150 nan 0.000 0.506 218 A N 1.971 124.794 122.820 0.004 0.000 2.610 218 A HA 0.587 4.907 4.320 0.000 0.000 0.291 218 A C -0.882 176.663 177.584 -0.065 0.000 1.086 218 A CA -0.387 51.639 52.037 -0.018 0.000 0.677 218 A CB 0.705 19.704 19.000 -0.002 0.000 1.278 218 A HN 0.896 nan 8.150 nan 0.000 0.414 219 D N 0.406 120.764 120.400 -0.069 0.000 2.371 219 D HA 0.325 4.965 4.640 0.000 0.000 0.256 219 D C 1.137 177.320 176.300 -0.195 0.000 1.193 219 D CA 0.292 54.227 54.000 -0.107 0.000 0.881 219 D CB 0.790 41.550 40.800 -0.066 0.000 1.143 219 D HN 0.451 nan 8.370 nan 0.000 0.473 220 Q N 2.899 122.488 119.800 -0.352 0.000 2.084 220 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 220 Q C 2.035 177.820 176.000 -0.359 0.000 0.978 220 Q CA 1.432 56.798 55.803 -0.729 0.000 0.844 220 Q CB -0.106 27.972 28.738 -1.101 0.000 0.898 220 Q HN 0.698 nan 8.270 nan 0.000 0.426 221 A N 1.336 124.047 122.820 -0.181 0.000 1.892 221 A HA -0.239 4.081 4.320 0.000 0.000 0.218 221 A C 2.330 179.910 177.584 -0.006 0.000 1.188 221 A CA 1.920 53.927 52.037 -0.051 0.000 0.631 221 A CB -1.016 17.963 19.000 -0.036 0.000 0.822 221 A HN 0.428 nan 8.150 nan 0.000 0.447 222 A N -0.801 122.006 122.820 -0.022 0.000 1.902 222 A HA 0.003 4.323 4.320 0.000 0.000 0.217 222 A C 2.250 179.859 177.584 0.042 0.000 1.181 222 A CA 1.855 53.897 52.037 0.007 0.000 0.623 222 A CB -0.936 18.061 19.000 -0.006 0.000 0.818 222 A HN 0.432 nan 8.150 nan 0.000 0.443 223 V N -0.203 119.744 119.914 0.056 0.000 2.295 223 V HA -0.230 3.890 4.120 0.000 0.000 0.246 223 V C 3.040 179.257 176.094 0.204 0.000 1.049 223 V CA 1.907 64.294 62.300 0.145 0.000 1.024 223 V CB -1.218 30.753 31.823 0.247 0.000 0.648 223 V HN 0.608 nan 8.190 nan 0.000 0.447 224 A N -0.142 122.839 122.820 0.269 0.000 1.972 224 A HA -0.059 4.261 4.320 0.000 0.000 0.219 224 A C 2.346 180.006 177.584 0.127 0.000 1.169 224 A CA 1.943 54.124 52.037 0.241 0.000 0.635 224 A CB -0.584 18.590 19.000 0.290 0.000 0.810 224 A HN 0.569 nan 8.150 nan 0.000 0.446 225 A N -1.008 121.868 122.820 0.093 0.000 1.970 225 A HA 0.025 4.345 4.320 0.000 0.000 0.216 225 A C 2.404 180.022 177.584 0.058 0.000 1.170 225 A CA 1.778 53.853 52.037 0.063 0.000 0.645 225 A CB -0.711 18.316 19.000 0.045 0.000 0.816 225 A HN 0.549 nan 8.150 nan 0.000 0.447 226 S N -0.463 115.274 115.700 0.062 0.000 2.355 226 S HA -0.117 4.353 4.470 0.000 0.000 0.222 226 S C 1.921 176.556 174.600 0.057 0.000 1.031 226 S CA 1.623 59.855 58.200 0.053 0.000 0.993 226 S CB -0.454 62.775 63.200 0.049 0.000 0.859 226 S HN 0.264 nan 8.310 nan 0.000 0.453 227 V N 2.302 122.257 119.914 0.069 0.000 2.295 227 V HA -0.151 3.969 4.120 0.000 0.000 0.246 227 V C 2.934 179.068 176.094 0.068 0.000 1.049 227 V CA 1.855 64.193 62.300 0.064 0.000 1.024 227 V CB -1.389 30.468 31.823 0.057 0.000 0.648 227 V HN 0.631 nan 8.190 nan 0.000 0.447 228 A N -0.651 122.208 122.820 0.065 0.000 1.940 228 A HA -0.271 4.049 4.320 0.000 0.000 0.219 228 A C 2.332 179.953 177.584 0.061 0.000 1.176 228 A CA 1.991 54.064 52.037 0.061 0.000 0.631 228 A CB -0.485 18.548 19.000 0.054 0.000 0.814 228 A HN 0.532 nan 8.150 nan 0.000 0.446 229 E N -0.685 119.548 120.200 0.054 0.000 2.072 229 E HA -0.182 4.168 4.350 0.000 0.000 0.191 229 E C 1.888 178.520 176.600 0.055 0.000 0.985 229 E CA 1.591 58.020 56.400 0.047 0.000 0.801 229 E CB -0.235 29.488 29.700 0.038 0.000 0.750 229 E HN 0.494 nan 8.360 nan 0.000 0.452 230 M N 0.041 119.679 119.600 0.062 0.000 2.175 230 M HA -0.090 4.390 4.480 0.000 0.000 0.264 230 M C 2.060 178.424 176.300 0.106 0.000 1.063 230 M CA 0.873 56.213 55.300 0.067 0.000 1.119 230 M CB -0.223 32.415 32.600 0.063 0.000 1.377 230 M HN -0.054 nan 8.290 nan 0.000 0.415 231 V N 0.030 120.033 119.914 0.147 0.000 2.343 231 V HA -0.298 3.822 4.120 0.000 0.000 0.247 231 V C 2.385 178.586 176.094 0.178 0.000 1.051 231 V CA 2.223 64.673 62.300 0.251 0.000 1.036 231 V CB -0.870 31.063 31.823 0.184 0.000 0.654 231 V HN 0.628 nan 8.190 nan 0.000 0.451 232 Q N -0.245 119.618 119.800 0.104 0.000 2.124 232 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 232 Q C 2.247 178.273 176.000 0.044 0.000 0.977 232 Q CA 1.886 57.729 55.803 0.067 0.000 0.850 232 Q CB -0.257 28.508 28.738 0.044 0.000 0.901 232 Q HN 0.645 nan 8.270 nan 0.000 0.429 233 A N -0.163 122.683 122.820 0.043 0.000 1.902 233 A HA -0.132 4.188 4.320 0.000 0.000 0.217 233 A C 2.164 179.783 177.584 0.058 0.000 1.181 233 A CA 1.524 53.583 52.037 0.037 0.000 0.623 233 A CB -0.626 18.404 19.000 0.050 0.000 0.818 233 A HN 0.308 nan 8.150 nan 0.000 0.443 234 V N -0.140 119.778 119.914 0.007 0.000 2.427 234 V HA -0.281 3.839 4.120 0.000 0.000 0.248 234 V C 2.490 178.569 176.094 -0.025 0.000 1.051 234 V CA 2.071 64.306 62.300 -0.109 0.000 1.048 234 V CB -0.895 30.534 31.823 -0.657 0.000 0.666 234 V HN 0.634 nan 8.190 nan 0.000 0.456 235 Q N -0.167 119.654 119.800 0.036 0.000 2.291 235 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 235 Q C 2.299 178.303 176.000 0.007 0.000 0.976 235 Q CA 1.286 57.128 55.803 0.065 0.000 0.875 235 Q CB -0.328 28.466 28.738 0.092 0.000 0.927 235 Q HN 0.690 nan 8.270 nan 0.000 0.450 236 A N -0.374 122.410 122.820 -0.060 0.000 2.067 236 A HA -0.158 4.162 4.320 0.000 0.000 0.219 236 A C 1.109 178.526 177.584 -0.278 0.000 1.158 236 A CA 1.074 52.991 52.037 -0.200 0.000 0.661 236 A CB -0.235 18.570 19.000 -0.325 0.000 0.801 236 A HN 0.377 nan 8.150 nan 0.000 0.452 237 Y N -1.815 118.466 120.300 -0.031 0.000 2.464 237 Y HA 0.278 4.828 4.550 0.000 0.000 0.288 237 Y C 0.460 176.347 175.900 -0.022 0.000 1.133 237 Y CA 0.261 58.344 58.100 -0.029 0.000 1.223 237 Y CB 0.600 39.030 38.460 -0.051 0.000 1.187 237 Y HN -0.046 nan 8.280 nan 0.000 0.539 238 V N 2.592 122.585 119.914 0.132 0.000 2.340 238 V HA 0.225 4.345 4.120 0.000 0.000 0.277 238 V C -2.071 174.077 176.094 0.089 0.000 1.017 238 V CA -1.411 60.940 62.300 0.085 0.000 0.820 238 V CB 1.456 33.315 31.823 0.061 0.000 1.028 238 V HN 0.004 nan 8.190 nan 0.000 0.436 239 P HA -0.031 nan 4.420 nan 0.000 0.223 239 P C 1.528 178.873 177.300 0.075 0.000 1.151 239 P CA 0.997 64.133 63.100 0.060 0.000 0.787 239 P CB 0.349 32.067 31.700 0.030 0.000 0.788 240 G N -2.105 106.740 108.800 0.075 0.000 2.920 240 G HA2 -0.135 3.825 3.960 0.000 0.000 0.208 240 G HA3 -0.135 3.825 3.960 0.000 0.000 0.208 240 G C -0.077 174.891 174.900 0.114 0.000 1.159 240 G CA -0.093 45.047 45.100 0.067 0.000 0.784 240 G HN 0.255 nan 8.290 nan 0.000 0.535 241 Y N 2.584 122.891 120.300 0.012 0.000 2.359 241 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 241 Y C 0.610 176.519 175.900 0.015 0.000 1.058 241 Y CA -1.009 57.100 58.100 0.015 0.000 1.244 241 Y CB 0.344 38.819 38.460 0.023 0.000 1.187 241 Y HN 0.307 nan 8.280 nan 0.000 0.510 242 R N 4.840 125.182 120.500 -0.265 0.000 2.716 242 R HA 0.491 4.831 4.340 0.000 0.000 0.271 242 R C -2.014 174.136 176.300 -0.249 0.000 1.028 242 R CA -1.158 54.831 56.100 -0.185 0.000 0.883 242 R CB 0.970 31.236 30.300 -0.056 0.000 1.250 242 R HN 0.620 nan 8.270 nan 0.000 0.465 243 L N 1.899 123.035 121.223 -0.145 0.000 2.416 243 L HA 0.164 4.504 4.340 0.000 0.000 0.272 243 L C 1.115 177.947 176.870 -0.063 0.000 1.161 243 L CA -0.270 54.510 54.840 -0.100 0.000 0.845 243 L CB 0.761 42.793 42.059 -0.045 0.000 1.119 243 L HN 0.789 nan 8.230 nan 0.000 0.464 244 K N 1.741 122.117 120.400 -0.039 0.000 2.284 244 K HA 0.108 4.428 4.320 0.000 0.000 0.198 244 K C 0.280 176.853 176.600 -0.044 0.000 1.048 244 K CA 0.953 57.220 56.287 -0.033 0.000 0.987 244 K CB 0.552 33.042 32.500 -0.016 0.000 0.800 244 K HN 0.492 nan 8.250 nan 0.000 0.486 245 Q N 0.068 119.854 119.800 -0.024 0.000 2.544 245 Q HA 0.285 4.625 4.340 0.000 0.000 0.291 245 Q C -0.879 175.115 176.000 -0.011 0.000 1.068 245 Q CA -0.892 54.874 55.803 -0.061 0.000 0.785 245 Q CB 1.165 29.796 28.738 -0.179 0.000 1.481 245 Q HN 0.046 nan 8.270 nan 0.000 0.430 246 Q N 0.577 120.364 119.800 -0.022 0.000 2.421 246 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 246 Q C -0.267 175.730 176.000 -0.004 0.000 1.013 246 Q CA -0.095 55.708 55.803 -0.000 0.000 0.895 246 Q CB 0.723 29.466 28.738 0.009 0.000 1.271 246 Q HN 0.376 nan 8.270 nan 0.000 0.460 247 V N 3.576 123.470 119.914 -0.034 0.000 2.694 247 V HA -0.099 4.021 4.120 0.000 0.000 0.306 247 V C 0.527 176.438 176.094 -0.305 0.000 1.054 247 V CA 0.413 62.612 62.300 -0.169 0.000 1.161 247 V CB 0.382 32.079 31.823 -0.209 0.000 0.916 247 V HN 0.580 nan 8.190 nan 0.000 0.490 248 Q N 3.445 123.041 119.800 -0.341 0.000 2.266 248 Q HA 0.617 4.957 4.340 0.000 0.000 0.261 248 Q C -1.205 174.495 176.000 -0.500 0.000 0.985 248 Q CA -0.385 55.271 55.803 -0.245 0.000 0.873 248 Q CB 2.406 31.171 28.738 0.046 0.000 1.306 248 Q HN 0.592 nan 8.270 nan 0.000 0.447 249 F N 0.430 120.435 119.950 0.092 0.000 2.565 249 F HA 0.370 4.897 4.527 0.000 0.000 0.313 249 F C -0.155 175.687 175.800 0.070 0.000 1.091 249 F CA -0.750 57.296 58.000 0.076 0.000 0.915 249 F CB 2.127 41.161 39.000 0.057 0.000 1.208 249 F HN 0.239 nan 8.300 nan 0.000 0.453 250 D N 2.423 122.981 120.400 0.264 0.000 2.620 250 D HA 0.323 4.963 4.640 0.000 0.000 0.252 250 D C -0.902 175.487 176.300 0.148 0.000 1.207 250 D CA -0.219 53.880 54.000 0.166 0.000 0.884 250 D CB 2.952 43.821 40.800 0.114 0.000 1.262 250 D HN 0.118 nan 8.370 nan 0.000 0.552 251 V N 3.191 123.173 119.914 0.113 0.000 2.614 251 V HA 0.238 4.358 4.120 0.000 0.000 0.291 251 V C 0.576 176.716 176.094 0.076 0.000 1.049 251 V CA -0.108 62.244 62.300 0.086 0.000 1.038 251 V CB 0.981 32.839 31.823 0.058 0.000 0.980 251 V HN 0.397 nan 8.190 nan 0.000 0.481 252 I N 7.612 128.229 120.570 0.079 0.000 2.405 252 I HA 0.343 4.513 4.170 0.000 0.000 0.280 252 I C -2.307 173.848 176.117 0.063 0.000 1.027 252 I CA -1.871 59.471 61.300 0.071 0.000 1.161 252 I CB 1.743 39.795 38.000 0.086 0.000 1.300 252 I HN 0.468 nan 8.210 nan 0.000 0.463 253 P HA 0.082 nan 4.420 nan 0.000 0.274 253 P C 0.440 177.760 177.300 0.034 0.000 1.237 253 P CA -0.220 62.902 63.100 0.038 0.000 0.793 253 P CB 1.087 32.804 31.700 0.028 0.000 0.977 254 E N 0.884 121.101 120.200 0.028 0.000 2.338 254 E HA -0.121 4.229 4.350 0.000 0.000 0.197 254 E C 1.348 177.951 176.600 0.006 0.000 1.007 254 E CA 1.246 57.657 56.400 0.017 0.000 0.849 254 E CB -0.655 29.055 29.700 0.016 0.000 0.774 254 E HN 0.387 nan 8.360 nan 0.000 0.506 255 S N -1.131 114.574 115.700 0.009 0.000 2.603 255 S HA 0.281 4.751 4.470 0.000 0.000 0.220 255 S C 0.875 175.477 174.600 0.003 0.000 0.967 255 S CA 0.140 58.342 58.200 0.004 0.000 0.920 255 S CB 0.509 63.712 63.200 0.005 0.000 0.773 255 S HN 0.255 nan 8.310 nan 0.000 0.529 256 A N 2.207 125.032 122.820 0.008 0.000 3.422 256 A HA 0.544 4.864 4.320 0.000 0.000 0.271 256 A C -2.834 174.758 177.584 0.013 0.000 1.104 256 A CA -1.129 50.913 52.037 0.008 0.000 0.899 256 A CB 0.542 19.549 19.000 0.012 0.000 1.309 256 A HN 0.359 nan 8.150 nan 0.000 0.580 257 P HA 0.380 nan 4.420 nan 0.000 0.274 257 P C -0.497 176.814 177.300 0.017 0.000 1.256 257 P CA -0.328 62.779 63.100 0.012 0.000 0.795 257 P CB 1.118 32.805 31.700 -0.021 0.000 1.038 258 L N 1.756 123.009 121.223 0.049 0.000 2.272 258 L HA 0.424 4.764 4.340 0.000 0.000 0.289 258 L C -0.201 176.702 176.870 0.056 0.000 1.032 258 L CA -0.543 54.328 54.840 0.052 0.000 0.810 258 L CB 0.092 42.197 42.059 0.077 0.000 1.205 258 L HN 0.297 nan 8.230 nan 0.000 0.422 259 N N 5.271 123.978 118.700 0.011 0.000 2.419 259 N HA 0.422 5.162 4.740 0.000 0.000 0.264 259 N C -1.275 174.235 175.510 0.000 0.000 1.031 259 N CA -0.163 52.883 53.050 -0.007 0.000 0.951 259 N CB 0.587 39.057 38.487 -0.028 0.000 1.101 259 N HN 0.618 nan 8.380 nan 0.000 0.488 260 I N 5.003 125.590 120.570 0.029 0.000 2.390 260 I HA 0.326 4.496 4.170 0.000 0.000 0.283 260 I C -2.021 174.092 176.117 -0.008 0.000 1.016 260 I CA -2.322 58.962 61.300 -0.026 0.000 1.151 260 I CB 1.862 39.818 38.000 -0.073 0.000 1.293 260 I HN 0.413 nan 8.210 nan 0.000 0.458 261 P HA -0.009 nan 4.420 nan 0.000 0.258 261 P C 0.907 178.208 177.300 0.002 0.000 1.187 261 P CA 0.829 63.922 63.100 -0.013 0.000 0.767 261 P CB 0.645 32.338 31.700 -0.013 0.000 0.770 262 G N 2.506 111.306 108.800 -0.000 0.000 2.184 262 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 262 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 262 G C 0.388 175.307 174.900 0.031 0.000 0.975 262 G CA 0.384 45.490 45.100 0.011 0.000 0.642 262 G HN 0.549 nan 8.290 nan 0.000 0.536 263 L N -0.278 120.976 121.223 0.052 0.000 2.433 263 L HA 0.708 5.048 4.340 0.000 0.000 0.200 263 L C 1.294 178.224 176.870 0.101 0.000 1.059 263 L CA 2.498 57.418 54.840 0.133 0.000 0.835 263 L CB 0.441 42.615 42.059 0.191 0.000 1.076 263 L HN 1.345 nan 8.230 nan 0.000 0.481 264 G N -0.487 108.293 108.800 -0.033 0.000 2.337 264 G HA2 0.216 4.177 3.960 0.000 0.000 0.298 264 G HA3 0.216 4.177 3.960 0.000 0.000 0.298 264 G C -1.511 173.048 174.900 -0.569 0.000 1.335 264 G CA -1.025 43.797 45.100 -0.462 0.000 0.875 264 G HN -0.002 nan 8.290 nan 0.000 0.579 265 R N 0.025 120.118 120.500 -0.678 0.000 2.275 265 R HA 0.556 4.896 4.340 0.000 0.000 0.326 265 R C -1.162 174.796 176.300 -0.570 0.000 0.973 265 R CA -0.353 55.495 56.100 -0.419 0.000 0.854 265 R CB 1.022 31.186 30.300 -0.227 0.000 1.156 265 R HN 0.277 nan 8.270 nan 0.000 0.487 266 F N 0.491 120.367 119.950 -0.123 0.000 2.523 266 F HA 0.488 5.015 4.527 0.000 0.000 0.329 266 F C 0.847 176.600 175.800 -0.078 0.000 1.061 266 F CA -0.513 57.388 58.000 -0.165 0.000 0.967 266 F CB 2.003 40.888 39.000 -0.192 0.000 1.218 266 F HN 0.420 nan 8.300 nan 0.000 0.480 267 S N -0.313 115.480 115.700 0.155 0.000 2.661 267 S HA 0.981 5.452 4.470 0.000 0.000 0.285 267 S C -0.304 174.413 174.600 0.195 0.000 1.138 267 S CA -0.233 58.048 58.200 0.135 0.000 0.855 267 S CB 1.896 65.143 63.200 0.078 0.000 1.136 267 S HN 1.501 nan 8.310 nan 0.000 0.484 268 G N 0.015 108.908 108.800 0.154 0.000 2.055 268 G HA2 0.252 4.212 3.960 0.000 0.000 0.160 268 G HA3 0.252 4.212 3.960 0.000 0.000 0.160 268 G C -1.811 173.165 174.900 0.127 0.000 1.087 268 G CA -0.081 45.112 45.100 0.155 0.000 1.269 268 G HN 1.540 nan 8.290 nan 0.000 0.461 269 L N 0.876 122.183 121.223 0.140 0.000 2.436 269 L HA 0.814 5.154 4.340 0.000 0.000 0.268 269 L C -0.385 176.584 176.870 0.164 0.000 0.974 269 L CA -0.700 54.227 54.840 0.146 0.000 0.826 269 L CB 2.016 44.154 42.059 0.133 0.000 1.291 269 L HN 0.739 nan 8.230 nan 0.000 0.406 270 K N 3.097 123.603 120.400 0.177 0.000 2.240 270 K HA 0.611 4.931 4.320 0.000 0.000 0.271 270 K C -1.155 175.555 176.600 0.183 0.000 1.018 270 K CA -0.284 56.096 56.287 0.155 0.000 0.874 270 K CB 1.034 33.604 32.500 0.116 0.000 1.098 270 K HN 0.746 nan 8.250 nan 0.000 0.458 271 T N 2.241 116.874 114.554 0.131 0.000 2.797 271 T HA 0.297 4.647 4.350 0.000 0.000 0.279 271 T C -0.955 173.714 174.700 -0.050 0.000 0.991 271 T CA -0.512 61.586 62.100 -0.003 0.000 0.979 271 T CB 1.431 70.333 68.868 0.057 0.000 0.943 271 T HN 0.445 nan 8.240 nan 0.000 0.444 272 S N 2.217 117.831 115.700 -0.143 0.000 2.519 272 S HA 0.622 5.092 4.470 0.000 0.000 0.309 272 S C -0.549 173.909 174.600 -0.236 0.000 1.100 272 S CA -0.697 57.424 58.200 -0.133 0.000 1.059 272 S CB 1.312 64.549 63.200 0.063 0.000 1.008 272 S HN 0.490 nan 8.310 nan 0.000 0.478 273 V N 4.014 123.704 119.914 -0.374 0.000 2.487 273 V HA 0.511 4.631 4.120 0.000 0.000 0.298 273 V C -1.285 174.578 176.094 -0.386 0.000 1.028 273 V CA -0.615 61.536 62.300 -0.248 0.000 0.860 273 V CB 1.047 32.757 31.823 -0.189 0.000 0.991 273 V HN 0.820 nan 8.190 nan 0.000 0.427 274 F N 5.443 125.294 119.950 -0.165 0.000 2.361 274 F HA 0.629 5.156 4.527 0.000 0.000 0.364 274 F C 0.069 175.772 175.800 -0.162 0.000 1.117 274 F CA -0.335 57.571 58.000 -0.156 0.000 1.071 274 F CB 1.162 40.092 39.000 -0.117 0.000 1.188 274 F HN 0.220 nan 8.300 nan 0.000 0.464 275 L N 3.244 124.428 121.223 -0.065 0.000 2.332 275 L HA 0.654 4.994 4.340 0.000 0.000 0.269 275 L C -0.559 176.248 176.870 -0.105 0.000 1.016 275 L CA -0.853 53.888 54.840 -0.165 0.000 0.809 275 L CB 2.031 43.911 42.059 -0.298 0.000 1.280 275 L HN 0.576 nan 8.230 nan 0.000 0.447 276 E N 0.213 120.330 120.200 -0.139 0.000 2.292 276 E HA 0.635 4.986 4.350 0.000 0.000 0.272 276 E C -1.735 174.813 176.600 -0.086 0.000 0.881 276 E CA -0.893 55.464 56.400 -0.072 0.000 0.754 276 E CB 2.371 32.052 29.700 -0.033 0.000 1.201 276 E HN 0.185 nan 8.360 nan 0.000 0.425 277 V N 2.139 122.044 119.914 -0.016 0.000 2.409 277 V HA 0.303 4.423 4.120 0.000 0.000 0.290 277 V C -0.347 175.774 176.094 0.044 0.000 1.017 277 V CA -0.731 61.592 62.300 0.038 0.000 0.841 277 V CB 1.146 33.034 31.823 0.109 0.000 1.003 277 V HN 0.814 nan 8.190 nan 0.000 0.426 278 E N 2.984 123.205 120.200 0.036 0.000 2.249 278 E HA 0.643 4.993 4.350 0.000 0.000 0.280 278 E C 0.268 176.865 176.600 -0.006 0.000 1.016 278 E CA -0.289 56.120 56.400 0.015 0.000 0.830 278 E CB 1.801 31.507 29.700 0.011 0.000 1.081 278 E HN 0.797 nan 8.360 nan 0.000 0.395 279 G N 1.416 110.184 108.800 -0.053 0.000 2.521 279 G HA2 0.431 4.391 3.960 0.000 0.000 0.323 279 G HA3 0.431 4.391 3.960 0.000 0.000 0.323 279 G C 0.407 175.221 174.900 -0.143 0.000 1.211 279 G CA 0.032 45.076 45.100 -0.092 0.000 0.979 279 G HN 0.612 nan 8.290 nan 0.000 0.490 280 A N -0.834 121.841 122.820 -0.241 0.000 2.168 280 A HA 0.449 4.769 4.320 0.000 0.000 0.215 280 A C 1.910 179.264 177.584 -0.383 0.000 1.152 280 A CA 1.651 53.453 52.037 -0.392 0.000 0.716 280 A CB -0.690 17.790 19.000 -0.867 0.000 0.794 280 A HN 2.514 nan 8.150 nan 0.000 0.465 281 A N -1.363 121.291 122.820 -0.277 0.000 2.846 281 A HA -0.271 4.049 4.320 0.000 0.000 0.287 281 A C 0.658 178.199 177.584 -0.070 0.000 1.469 281 A CA 1.429 53.367 52.037 -0.165 0.000 0.757 281 A CB -2.894 16.038 19.000 -0.114 0.000 1.033 281 A HN 0.843 nan 8.150 nan 0.000 0.516 282 H N -3.309 115.766 119.070 0.008 0.000 2.470 282 H HA 0.080 4.636 4.556 0.000 0.000 0.289 282 H C 1.684 177.082 175.328 0.118 0.000 1.033 282 H CA 1.993 58.065 56.048 0.039 0.000 1.331 282 H CB 0.078 29.854 29.762 0.022 0.000 1.414 282 H HN 0.788 nan 8.280 nan 0.000 0.545 283 Y N -0.183 120.146 120.300 0.048 0.000 3.011 283 Y HA 0.296 4.846 4.550 0.000 0.000 0.231 283 Y C 0.067 175.951 175.900 -0.028 0.000 0.983 283 Y CA -0.153 57.954 58.100 0.011 0.000 1.429 283 Y CB 0.329 38.792 38.460 0.006 0.000 1.491 283 Y HN -0.165 nan 8.280 nan 0.000 0.444 284 L N 1.808 122.943 121.223 -0.146 0.000 2.400 284 L HA 0.432 4.772 4.340 0.000 0.000 0.264 284 L C -2.103 174.605 176.870 -0.270 0.000 1.061 284 L CA -2.096 52.574 54.840 -0.283 0.000 0.799 284 L CB 0.800 42.670 42.059 -0.314 0.000 1.240 284 L HN -0.031 nan 8.230 nan 0.000 0.461 285 P HA 0.031 nan 4.420 nan 0.000 0.274 285 P C 0.057 177.135 177.300 -0.370 0.000 1.264 285 P CA -0.173 62.782 63.100 -0.243 0.000 0.795 285 P CB 0.466 32.150 31.700 -0.027 0.000 1.064 286 A N 0.197 122.912 122.820 -0.175 0.000 2.019 286 A HA -0.222 4.098 4.320 0.000 0.000 0.219 286 A C 1.997 179.513 177.584 -0.114 0.000 1.164 286 A CA 1.847 53.807 52.037 -0.129 0.000 0.644 286 A CB -1.922 17.053 19.000 -0.041 0.000 0.805 286 A HN 0.745 nan 8.150 nan 0.000 0.449 287 Y N -1.191 119.097 120.300 -0.021 0.000 2.256 287 Y HA 0.136 4.686 4.550 0.000 0.000 0.288 287 Y C 1.557 177.451 175.900 -0.010 0.000 1.155 287 Y CA 0.178 58.268 58.100 -0.016 0.000 1.203 287 Y CB -0.932 37.517 38.460 -0.019 0.000 0.980 287 Y HN 0.201 nan 8.280 nan 0.000 0.530 288 A N 1.510 124.000 122.820 -0.551 0.000 3.033 288 A HA 0.414 4.734 4.320 0.000 0.000 0.250 288 A C 1.962 179.470 177.584 -0.127 0.000 1.633 288 A CA 0.335 52.181 52.037 -0.320 0.000 1.290 288 A CB -1.496 17.205 19.000 -0.499 0.000 1.048 288 A HN 0.650 nan 8.150 nan 0.000 0.648 289 G N 1.132 109.907 108.800 -0.040 0.000 2.509 289 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 289 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 289 G C 1.254 176.174 174.900 0.032 0.000 1.124 289 G CA 0.767 45.868 45.100 0.002 0.000 0.776 289 G HN 0.773 nan 8.290 nan 0.000 0.547 290 N N 1.197 119.922 118.700 0.041 0.000 2.223 290 N HA -0.100 4.640 4.740 0.000 0.000 0.185 290 N C 2.081 177.618 175.510 0.046 0.000 1.016 290 N CA 0.893 53.977 53.050 0.057 0.000 0.863 290 N CB -0.495 38.031 38.487 0.066 0.000 0.983 290 N HN 0.366 nan 8.380 nan 0.000 0.429 291 L N 0.710 121.948 121.223 0.023 0.000 2.023 291 L HA -0.110 4.230 4.340 0.000 0.000 0.205 291 L C 1.838 178.720 176.870 0.020 0.000 1.073 291 L CA 1.547 56.402 54.840 0.026 0.000 0.745 291 L CB -0.613 41.460 42.059 0.024 0.000 0.900 291 L HN -0.014 nan 8.230 nan 0.000 0.435 292 D N 0.331 120.737 120.400 0.010 0.000 2.123 292 D HA -0.224 4.416 4.640 0.000 0.000 0.196 292 D C 1.971 178.281 176.300 0.016 0.000 0.992 292 D CA 1.123 55.131 54.000 0.013 0.000 0.833 292 D CB -0.188 40.611 40.800 -0.002 0.000 0.954 292 D HN 0.151 nan 8.370 nan 0.000 0.455 293 I N -0.032 120.554 120.570 0.026 0.000 2.335 293 I HA -0.221 3.949 4.170 0.000 0.000 0.251 293 I C 1.893 178.000 176.117 -0.015 0.000 1.129 293 I CA 1.068 62.374 61.300 0.010 0.000 1.402 293 I CB -0.059 37.973 38.000 0.053 0.000 1.069 293 I HN -0.009 nan 8.210 nan 0.000 0.424 294 M N -0.337 119.265 119.600 0.002 0.000 2.191 294 M HA -0.086 4.394 4.480 0.000 0.000 0.262 294 M C 2.387 178.681 176.300 -0.009 0.000 1.083 294 M CA 2.434 57.733 55.300 -0.002 0.000 1.154 294 M CB -1.130 31.483 32.600 0.022 0.000 1.344 294 M HN 0.350 nan 8.290 nan 0.000 0.431 295 T N -2.147 112.403 114.554 -0.006 0.000 2.788 295 T HA -0.056 4.294 4.350 0.000 0.000 0.268 295 T C 1.963 176.648 174.700 -0.026 0.000 1.044 295 T CA 1.851 63.934 62.100 -0.028 0.000 1.139 295 T CB -0.987 67.860 68.868 -0.034 0.000 0.867 295 T HN 0.388 nan 8.240 nan 0.000 0.454 296 S N 1.680 117.376 115.700 -0.007 0.000 2.383 296 S HA 0.172 4.642 4.470 0.000 0.000 0.227 296 S C 2.610 177.178 174.600 -0.052 0.000 1.026 296 S CA 0.842 59.049 58.200 0.011 0.000 0.981 296 S CB -0.754 62.477 63.200 0.052 0.000 0.818 296 S HN 0.774 nan 8.310 nan 0.000 0.472 297 A N 1.715 124.472 122.820 -0.105 0.000 1.877 297 A HA 0.115 4.435 4.320 0.000 0.000 0.216 297 A C 2.372 179.920 177.584 -0.061 0.000 1.186 297 A CA 1.683 53.618 52.037 -0.171 0.000 0.620 297 A CB -1.156 17.754 19.000 -0.150 0.000 0.822 297 A HN 0.506 nan 8.150 nan 0.000 0.443 298 A N -0.557 122.273 122.820 0.017 0.000 1.902 298 A HA -0.055 4.265 4.320 0.000 0.000 0.217 298 A C 2.148 179.866 177.584 0.223 0.000 1.181 298 A CA 1.819 53.939 52.037 0.139 0.000 0.623 298 A CB -0.635 18.475 19.000 0.184 0.000 0.818 298 A HN 0.695 nan 8.150 nan 0.000 0.443 299 L N -0.248 121.040 121.223 0.109 0.000 2.056 299 L HA -0.017 4.323 4.340 0.000 0.000 0.207 299 L C 2.666 179.603 176.870 0.112 0.000 1.078 299 L CA 2.193 57.099 54.840 0.111 0.000 0.749 299 L CB -0.920 41.140 42.059 0.002 0.000 0.901 299 L HN 0.338 nan 8.230 nan 0.000 0.433 300 A N -1.544 121.320 122.820 0.073 0.000 1.940 300 A HA -0.215 4.105 4.320 0.000 0.000 0.219 300 A C 2.248 179.871 177.584 0.065 0.000 1.176 300 A CA 2.353 54.446 52.037 0.093 0.000 0.631 300 A CB -1.208 17.796 19.000 0.007 0.000 0.814 300 A HN 0.531 nan 8.150 nan 0.000 0.446 301 T N 0.153 114.733 114.554 0.043 0.000 2.737 301 T HA 0.025 4.375 4.350 0.000 0.000 0.265 301 T C 2.225 176.965 174.700 0.065 0.000 1.038 301 T CA 1.543 63.674 62.100 0.052 0.000 1.144 301 T CB -0.416 68.485 68.868 0.056 0.000 0.866 301 T HN 0.591 nan 8.240 nan 0.000 0.434 302 A N 1.487 124.349 122.820 0.070 0.000 1.930 302 A HA -0.076 4.244 4.320 0.000 0.000 0.217 302 A C 2.314 179.807 177.584 -0.153 0.000 1.175 302 A CA 1.058 53.063 52.037 -0.052 0.000 0.627 302 A CB -0.351 18.545 19.000 -0.173 0.000 0.815 302 A HN 0.327 nan 8.150 nan 0.000 0.443 303 E N -0.286 119.895 120.200 -0.031 0.000 2.058 303 E HA -0.220 4.130 4.350 0.000 0.000 0.194 303 E C 2.244 178.805 176.600 -0.065 0.000 0.997 303 E CA 1.356 57.767 56.400 0.019 0.000 0.801 303 E CB -0.250 29.533 29.700 0.138 0.000 0.746 303 E HN 0.405 nan 8.360 nan 0.000 0.450 304 R N 0.716 121.202 120.500 -0.025 0.000 2.096 304 R HA -0.011 4.329 4.340 0.000 0.000 0.235 304 R C 2.288 178.556 176.300 -0.053 0.000 1.127 304 R CA 1.277 57.344 56.100 -0.054 0.000 0.968 304 R CB -0.440 29.865 30.300 0.008 0.000 0.861 304 R HN 0.185 nan 8.270 nan 0.000 0.440 305 M N -0.999 118.616 119.600 0.025 0.000 2.132 305 M HA -0.040 4.440 4.480 0.000 0.000 0.263 305 M C 2.225 178.606 176.300 0.135 0.000 1.065 305 M CA 1.806 57.172 55.300 0.109 0.000 1.122 305 M CB -0.319 32.446 32.600 0.275 0.000 1.365 305 M HN 0.235 nan 8.290 nan 0.000 0.411 306 A N -0.016 122.863 122.820 0.099 0.000 1.898 306 A HA -0.234 4.086 4.320 0.000 0.000 0.216 306 A C 2.043 179.557 177.584 -0.117 0.000 1.181 306 A CA 1.814 53.906 52.037 0.092 0.000 0.620 306 A CB -0.907 18.056 19.000 -0.061 0.000 0.819 306 A HN 0.588 nan 8.150 nan 0.000 0.442 307 Q N 0.474 120.008 119.800 -0.442 0.000 2.135 307 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 307 Q C 2.040 177.880 176.000 -0.268 0.000 0.981 307 Q CA 2.302 57.700 55.803 -0.675 0.000 0.856 307 Q CB -0.210 27.936 28.738 -0.986 0.000 0.902 307 Q HN 0.754 nan 8.270 nan 0.000 0.425 308 S N -0.895 114.715 115.700 -0.150 0.000 2.527 308 S HA -0.012 4.458 4.470 0.000 0.000 0.222 308 S C 1.709 176.286 174.600 -0.039 0.000 0.985 308 S CA 0.430 58.584 58.200 -0.075 0.000 0.921 308 S CB -0.086 63.085 63.200 -0.049 0.000 0.772 308 S HN 0.364 nan 8.310 nan 0.000 0.529 309 M N 0.925 120.514 119.600 -0.018 0.000 2.476 309 M HA 0.324 4.804 4.480 0.000 0.000 0.262 309 M C 0.115 176.417 176.300 0.003 0.000 1.079 309 M CA 0.460 55.763 55.300 0.005 0.000 1.104 309 M CB -0.444 32.182 32.600 0.045 0.000 1.409 309 M HN 0.320 nan 8.290 nan 0.000 0.467 310 L N 0.000 121.219 121.223 -0.007 0.000 2.949 310 L HA 0.000 4.340 4.340 0.000 0.000 0.249 310 L CA 0.000 54.844 54.840 0.007 0.000 0.813 310 L CB 0.000 42.063 42.059 0.008 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502