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 2x06_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.996 176.117 -0.202 0.000 1.063 2 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 2 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 3 L N 5.906 126.885 121.223 -0.407 0.000 2.356 3 L HA 0.569 4.909 4.340 0.000 0.000 0.277 3 L C -0.553 175.990 176.870 -0.546 0.000 0.996 3 L CA -0.132 54.422 54.840 -0.476 0.000 0.822 3 L CB 1.482 43.164 42.059 -0.627 0.000 1.256 3 L HN 0.472 nan 8.230 nan 0.000 0.413 4 K N 6.579 126.831 120.400 -0.246 0.000 2.143 4 K HA 0.395 4.715 4.320 0.000 0.000 0.272 4 K C -1.828 174.751 176.600 -0.035 0.000 1.001 4 K CA -1.601 54.615 56.287 -0.118 0.000 0.915 4 K CB 1.193 33.666 32.500 -0.046 0.000 1.047 4 K HN 0.417 nan 8.250 nan 0.000 0.458 5 P HA -0.210 nan 4.420 nan 0.000 0.214 5 P C 0.432 177.774 177.300 0.071 0.000 1.163 5 P CA 1.609 64.799 63.100 0.150 0.000 0.889 5 P CB 0.280 32.064 31.700 0.140 0.000 0.790 6 E N -0.395 119.833 120.200 0.046 0.000 2.118 6 E HA -0.162 4.188 4.350 0.000 0.000 0.195 6 E C 1.926 178.546 176.600 0.033 0.000 0.992 6 E CA 1.144 57.564 56.400 0.033 0.000 0.804 6 E CB -0.844 28.873 29.700 0.029 0.000 0.741 6 E HN 0.278 nan 8.360 nan 0.000 0.458 7 N N 0.441 119.163 118.700 0.036 0.000 2.300 7 N HA -0.132 4.608 4.740 0.000 0.000 0.179 7 N C 1.601 177.126 175.510 0.025 0.000 1.016 7 N CA 0.784 53.876 53.050 0.070 0.000 0.876 7 N CB -0.083 38.448 38.487 0.074 0.000 0.979 7 N HN 0.316 nan 8.380 nan 0.000 0.432 8 E N 1.221 121.414 120.200 -0.012 0.000 2.110 8 E HA -0.189 4.161 4.350 0.000 0.000 0.193 8 E C 1.818 178.333 176.600 -0.141 0.000 0.988 8 E CA 1.004 57.364 56.400 -0.066 0.000 0.804 8 E CB 0.137 29.862 29.700 0.042 0.000 0.745 8 E HN 0.247 nan 8.360 nan 0.000 0.458 9 K N 0.999 121.356 120.400 -0.072 0.000 2.025 9 K HA -0.187 4.133 4.320 0.000 0.000 0.207 9 K C 2.271 178.803 176.600 -0.114 0.000 1.049 9 K CA 1.496 57.729 56.287 -0.090 0.000 0.933 9 K CB -0.068 32.416 32.500 -0.026 0.000 0.714 9 K HN -0.088 nan 8.250 nan 0.000 0.438 10 K N 0.468 120.835 120.400 -0.056 0.000 2.063 10 K HA -0.182 4.138 4.320 0.000 0.000 0.208 10 K C 2.147 178.632 176.600 -0.192 0.000 1.048 10 K CA 1.374 57.650 56.287 -0.018 0.000 0.928 10 K CB -0.159 32.417 32.500 0.127 0.000 0.713 10 K HN 0.157 nan 8.250 nan 0.000 0.442 11 L N 1.386 122.364 121.223 -0.408 0.000 2.056 11 L HA -0.092 4.248 4.340 0.000 0.000 0.207 11 L C 1.893 178.440 176.870 -0.540 0.000 1.078 11 L CA 1.548 55.874 54.840 -0.857 0.000 0.749 11 L CB -0.294 41.312 42.059 -0.754 0.000 0.901 11 L HN 0.239 nan 8.230 nan 0.000 0.433 12 I N -0.949 119.309 120.570 -0.521 0.000 2.202 12 I HA -0.296 3.874 4.170 0.000 0.000 0.242 12 I C 2.448 178.402 176.117 -0.272 0.000 1.091 12 I CA 1.330 62.232 61.300 -0.663 0.000 1.368 12 I CB -0.245 37.253 38.000 -0.838 0.000 1.058 12 I HN 0.206 nan 8.210 nan 0.000 0.410 13 I N 0.773 121.233 120.570 -0.184 0.000 2.151 13 I HA -0.344 3.826 4.170 0.000 0.000 0.243 13 I C 2.102 178.213 176.117 -0.011 0.000 1.080 13 I CA 1.515 62.779 61.300 -0.060 0.000 1.339 13 I CB -0.484 37.495 38.000 -0.036 0.000 1.039 13 I HN 0.270 nan 8.210 nan 0.000 0.409 14 D N 0.351 120.724 120.400 -0.045 0.000 2.097 14 D HA -0.131 4.509 4.640 0.000 0.000 0.195 14 D C 2.319 178.655 176.300 0.060 0.000 0.989 14 D CA 1.148 55.154 54.000 0.009 0.000 0.827 14 D CB -0.312 40.487 40.800 -0.001 0.000 0.966 14 D HN 0.118 nan 8.370 nan 0.000 0.456 15 V N 1.017 120.975 119.914 0.074 0.000 2.295 15 V HA -0.210 3.910 4.120 0.000 0.000 0.246 15 V C 2.670 178.965 176.094 0.334 0.000 1.049 15 V CA 1.160 63.593 62.300 0.221 0.000 1.024 15 V CB -0.544 31.483 31.823 0.340 0.000 0.648 15 V HN 0.198 nan 8.190 nan 0.000 0.447 16 L N -0.502 120.904 121.223 0.305 0.000 2.042 16 L HA -0.231 4.109 4.340 0.000 0.000 0.210 16 L C 2.597 179.616 176.870 0.248 0.000 1.076 16 L CA 1.754 56.770 54.840 0.292 0.000 0.749 16 L CB -0.704 41.489 42.059 0.223 0.000 0.893 16 L HN 0.287 nan 8.230 nan 0.000 0.432 17 K N -0.100 120.396 120.400 0.160 0.000 2.113 17 K HA -0.192 4.128 4.320 0.000 0.000 0.208 17 K C 2.138 178.795 176.600 0.096 0.000 1.047 17 K CA 1.139 57.493 56.287 0.113 0.000 0.928 17 K CB -0.037 32.507 32.500 0.074 0.000 0.716 17 K HN 0.131 nan 8.250 nan 0.000 0.446 18 K N 0.039 120.492 120.400 0.089 0.000 2.152 18 K HA -0.122 4.198 4.320 0.000 0.000 0.206 18 K C 1.661 178.178 176.600 -0.138 0.000 1.048 18 K CA 1.348 57.605 56.287 -0.050 0.000 0.933 18 K CB -0.178 32.243 32.500 -0.132 0.000 0.721 18 K HN 0.177 nan 8.250 nan 0.000 0.447 19 F N -0.286 119.683 119.950 0.032 0.000 2.765 19 F HA 0.144 4.671 4.527 0.000 0.000 0.302 19 F C 1.462 177.281 175.800 0.032 0.000 1.111 19 F CA 0.579 58.596 58.000 0.027 0.000 1.359 19 F CB 0.389 39.406 39.000 0.028 0.000 1.097 19 F HN 0.224 nan 8.300 nan 0.000 0.577 20 G N -0.130 108.765 108.800 0.157 0.000 2.176 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 20 G C 0.089 175.056 174.900 0.112 0.000 0.986 20 G CA -0.061 45.104 45.100 0.109 0.000 0.643 20 G HN 0.063 nan 8.290 nan 0.000 0.522 21 V N 3.598 123.597 119.914 0.142 0.000 2.493 21 V HA 0.278 4.398 4.120 0.000 0.000 0.292 21 V C -0.915 175.236 176.094 0.095 0.000 1.016 21 V CA -0.709 61.663 62.300 0.120 0.000 1.097 21 V CB 0.531 32.439 31.823 0.142 0.000 0.947 21 V HN 0.276 nan 8.190 nan 0.000 0.479 22 P HA 0.048 nan 4.420 nan 0.000 0.267 22 P C 0.726 178.062 177.300 0.061 0.000 1.201 22 P CA -0.019 63.118 63.100 0.062 0.000 0.775 22 P CB 1.025 32.757 31.700 0.054 0.000 0.854 23 E N 1.487 121.717 120.200 0.051 0.000 2.035 23 E HA -0.254 4.096 4.350 0.000 0.000 0.204 23 E C 1.873 178.500 176.600 0.046 0.000 1.025 23 E CA 1.712 58.139 56.400 0.046 0.000 0.835 23 E CB -0.383 29.340 29.700 0.038 0.000 0.764 23 E HN 0.498 nan 8.360 nan 0.000 0.457 24 E N 0.678 120.904 120.200 0.043 0.000 2.114 24 E HA -0.220 4.130 4.350 0.000 0.000 0.199 24 E C 1.838 178.469 176.600 0.052 0.000 1.008 24 E CA 1.467 57.892 56.400 0.043 0.000 0.810 24 E CB -0.408 29.315 29.700 0.040 0.000 0.739 24 E HN 0.313 nan 8.360 nan 0.000 0.456 25 D N 0.262 120.698 120.400 0.060 0.000 2.117 25 D HA -0.100 4.540 4.640 0.000 0.000 0.197 25 D C 1.829 178.178 176.300 0.081 0.000 0.987 25 D CA 1.655 55.699 54.000 0.074 0.000 0.829 25 D CB -0.308 40.541 40.800 0.081 0.000 0.961 25 D HN 0.210 nan 8.370 nan 0.000 0.460 26 A N 1.030 123.896 122.820 0.076 0.000 1.930 26 A HA -0.179 4.141 4.320 0.000 0.000 0.217 26 A C 1.953 179.563 177.584 0.044 0.000 1.175 26 A CA 1.230 53.310 52.037 0.073 0.000 0.627 26 A CB -0.284 18.757 19.000 0.068 0.000 0.815 26 A HN 0.119 nan 8.150 nan 0.000 0.443 27 K N -0.165 120.257 120.400 0.036 0.000 2.057 27 K HA -0.101 4.219 4.320 0.000 0.000 0.207 27 K C 1.855 178.470 176.600 0.026 0.000 1.049 27 K CA 1.489 57.791 56.287 0.024 0.000 0.931 27 K CB -0.513 32.003 32.500 0.028 0.000 0.714 27 K HN 0.544 nan 8.250 nan 0.000 0.440 28 I N 1.549 122.143 120.570 0.040 0.000 2.163 28 I HA -0.274 3.897 4.170 0.000 0.000 0.243 28 I C 2.293 178.408 176.117 -0.003 0.000 1.085 28 I CA 1.528 62.848 61.300 0.033 0.000 1.347 28 I CB -0.689 37.347 38.000 0.061 0.000 1.044 28 I HN 0.187 nan 8.210 nan 0.000 0.408 29 T N 0.776 115.364 114.554 0.056 0.000 2.746 29 T HA -0.154 4.196 4.350 0.000 0.000 0.267 29 T C 2.059 176.844 174.700 0.141 0.000 1.039 29 T CA 1.367 63.536 62.100 0.115 0.000 1.142 29 T CB -0.389 68.614 68.868 0.224 0.000 0.866 29 T HN 0.481 nan 8.240 nan 0.000 0.444 30 A N 2.029 124.884 122.820 0.058 0.000 1.902 30 A HA -0.176 4.144 4.320 0.000 0.000 0.217 30 A C 2.150 179.746 177.584 0.019 0.000 1.181 30 A CA 1.683 53.724 52.037 0.006 0.000 0.623 30 A CB -0.678 18.278 19.000 -0.074 0.000 0.818 30 A HN 0.326 nan 8.150 nan 0.000 0.443 31 D N -0.318 120.065 120.400 -0.029 0.000 2.178 31 D HA -0.102 4.538 4.640 0.000 0.000 0.201 31 D C 2.013 178.208 176.300 -0.175 0.000 0.980 31 D CA 1.498 55.464 54.000 -0.057 0.000 0.842 31 D CB -0.145 40.648 40.800 -0.012 0.000 0.948 31 D HN 0.273 nan 8.370 nan 0.000 0.472 32 V N 0.129 119.828 119.914 -0.357 0.000 2.591 32 V HA -0.145 3.975 4.120 0.000 0.000 0.249 32 V C 2.074 177.989 176.094 -0.297 0.000 1.053 32 V CA 0.919 62.892 62.300 -0.545 0.000 1.068 32 V CB -0.582 30.817 31.823 -0.707 0.000 0.689 32 V HN 0.057 nan 8.190 nan 0.000 0.462 33 F N 0.032 119.877 119.950 -0.175 0.000 2.146 33 F HA -0.120 4.407 4.527 0.000 0.000 0.298 33 F C 2.351 178.096 175.800 -0.092 0.000 1.096 33 F CA 1.576 59.503 58.000 -0.122 0.000 1.275 33 F CB -0.524 38.363 39.000 -0.190 0.000 1.008 33 F HN -0.086 nan 8.300 nan 0.000 0.480 34 V N -0.138 119.834 119.914 0.097 0.000 2.358 34 V HA -0.303 3.817 4.120 0.000 0.000 0.246 34 V C 1.967 178.063 176.094 0.002 0.000 1.047 34 V CA 2.223 64.558 62.300 0.059 0.000 1.035 34 V CB -0.531 31.325 31.823 0.055 0.000 0.658 34 V HN 0.266 nan 8.190 nan 0.000 0.452 35 D N 0.184 120.577 120.400 -0.011 0.000 2.104 35 D HA -0.162 4.478 4.640 0.000 0.000 0.194 35 D C 2.146 178.435 176.300 -0.018 0.000 0.994 35 D CA 1.598 55.595 54.000 -0.005 0.000 0.830 35 D CB -0.169 40.658 40.800 0.044 0.000 0.959 35 D HN 0.366 nan 8.370 nan 0.000 0.452 36 A N 0.466 123.286 122.820 0.001 0.000 1.883 36 A HA -0.220 4.100 4.320 0.000 0.000 0.217 36 A C 2.039 179.591 177.584 -0.053 0.000 1.186 36 A CA 2.046 54.130 52.037 0.079 0.000 0.624 36 A CB -0.755 18.313 19.000 0.113 0.000 0.822 36 A HN 0.245 nan 8.150 nan 0.000 0.444 37 D N -0.046 120.257 120.400 -0.161 0.000 2.097 37 D HA -0.108 4.532 4.640 0.000 0.000 0.195 37 D C 2.052 178.041 176.300 -0.519 0.000 0.989 37 D CA 1.244 54.968 54.000 -0.461 0.000 0.827 37 D CB -0.330 39.989 40.800 -0.801 0.000 0.966 37 D HN 0.453 nan 8.370 nan 0.000 0.456 38 L N 0.664 121.687 121.223 -0.334 0.000 2.042 38 L HA -0.177 4.164 4.340 0.000 0.000 0.210 38 L C 2.395 179.126 176.870 -0.233 0.000 1.076 38 L CA 1.215 55.925 54.840 -0.218 0.000 0.749 38 L CB -0.322 41.683 42.059 -0.091 0.000 0.893 38 L HN -0.058 nan 8.230 nan 0.000 0.432 39 K N -0.469 119.771 120.400 -0.268 0.000 2.283 39 K HA -0.026 4.294 4.320 0.000 0.000 0.202 39 K C 1.332 177.580 176.600 -0.586 0.000 1.048 39 K CA 0.777 56.816 56.287 -0.413 0.000 0.948 39 K CB 0.045 32.256 32.500 -0.481 0.000 0.742 39 K HN 0.503 nan 8.250 nan 0.000 0.458 40 G N 0.458 108.987 108.800 -0.451 0.000 2.184 40 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 40 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 40 G C 0.140 174.912 174.900 -0.213 0.000 0.995 40 G CA -0.509 44.384 45.100 -0.345 0.000 0.651 40 G HN 0.262 nan 8.290 nan 0.000 0.511 41 F N 3.103 123.034 119.950 -0.032 0.000 2.640 41 F HA 0.275 4.802 4.527 0.000 0.000 0.354 41 F C 2.207 178.035 175.800 0.046 0.000 1.213 41 F CA 0.278 58.302 58.000 0.041 0.000 1.314 41 F CB 0.339 39.386 39.000 0.078 0.000 1.679 41 F HN 0.185 nan 8.300 nan 0.000 0.622 42 T N -3.717 110.922 114.554 0.142 0.000 2.962 42 T HA -0.191 4.159 4.350 0.000 0.000 0.270 42 T C 2.027 176.771 174.700 0.074 0.000 1.088 42 T CA 1.176 63.314 62.100 0.064 0.000 1.127 42 T CB -0.265 68.619 68.868 0.028 0.000 0.883 42 T HN 0.447 nan 8.240 nan 0.000 0.493 43 S N 0.823 116.549 115.700 0.042 0.000 2.607 43 S HA -0.025 4.445 4.470 0.000 0.000 0.224 43 S C 1.041 175.427 174.600 -0.357 0.000 0.969 43 S CA -0.149 57.970 58.200 -0.134 0.000 0.927 43 S CB -0.676 62.406 63.200 -0.197 0.000 0.772 43 S HN 0.765 nan 8.310 nan 0.000 0.533 44 H N -0.295 118.856 119.070 0.135 0.000 2.767 44 H HA 0.366 4.922 4.556 0.000 0.000 0.260 44 H C 1.156 176.524 175.328 0.067 0.000 1.172 44 H CA 0.056 56.187 56.048 0.138 0.000 1.048 44 H CB 0.383 30.232 29.762 0.144 0.000 1.697 44 H HN 0.487 nan 8.280 nan 0.000 0.606 45 G N 0.745 109.661 108.800 0.194 0.000 2.714 45 G HA2 0.153 4.113 3.960 0.000 0.000 0.197 45 G HA3 0.153 4.113 3.960 0.000 0.000 0.197 45 G C 1.016 176.187 174.900 0.452 0.000 1.449 45 G CA -0.416 44.823 45.100 0.231 0.000 1.065 45 G HN 0.141 nan 8.290 nan 0.000 0.575 46 I N 1.077 121.845 120.570 0.331 0.000 2.567 46 I HA -0.018 4.152 4.170 0.000 0.000 0.257 46 I C 2.641 178.881 176.117 0.205 0.000 1.184 46 I CA 1.617 63.034 61.300 0.195 0.000 1.451 46 I CB -0.450 37.634 38.000 0.140 0.000 1.089 46 I HN 0.390 nan 8.210 nan 0.000 0.441 47 G N -0.096 108.826 108.800 0.203 0.000 2.479 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 47 G C 1.830 176.830 174.900 0.166 0.000 1.115 47 G CA 0.480 45.674 45.100 0.158 0.000 0.757 47 G HN 0.381 nan 8.290 nan 0.000 0.560 48 R N -1.234 119.413 120.500 0.245 0.000 2.334 48 R HA 0.207 4.547 4.340 0.000 0.000 0.216 48 R C 1.736 178.242 176.300 0.345 0.000 0.905 48 R CA -0.467 55.796 56.100 0.272 0.000 1.064 48 R CB -0.157 30.317 30.300 0.290 0.000 1.046 48 R HN 0.341 nan 8.270 nan 0.000 0.508 49 F N 2.910 122.881 119.950 0.036 0.000 2.126 49 F HA -0.049 4.478 4.527 0.000 0.000 0.299 49 F C -1.017 174.776 175.800 -0.012 0.000 1.096 49 F CA 0.710 58.590 58.000 -0.200 0.000 1.255 49 F CB -0.793 37.929 39.000 -0.464 0.000 0.997 49 F HN -0.076 nan 8.300 nan 0.000 0.479 50 P HA -0.206 nan 4.420 nan 0.000 0.216 50 P C 1.331 178.580 177.300 -0.084 0.000 1.150 50 P CA 2.062 65.094 63.100 -0.113 0.000 0.837 50 P CB -0.189 31.501 31.700 -0.018 0.000 0.786 51 Q N -2.314 117.506 119.800 0.033 0.000 2.224 51 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 51 Q C 1.865 177.878 176.000 0.022 0.000 0.970 51 Q CA 1.144 56.968 55.803 0.034 0.000 0.865 51 Q CB -0.629 28.150 28.738 0.068 0.000 0.922 51 Q HN 0.325 nan 8.270 nan 0.000 0.445 52 Y N 0.498 120.711 120.300 -0.144 0.000 2.181 52 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 52 Y C 2.053 177.733 175.900 -0.367 0.000 1.146 52 Y CA 0.658 58.650 58.100 -0.181 0.000 1.164 52 Y CB -0.107 38.294 38.460 -0.098 0.000 0.982 52 Y HN 0.128 nan 8.280 nan 0.000 0.515 53 I N -0.657 119.691 120.570 -0.370 0.000 2.202 53 I HA -0.253 3.917 4.170 0.000 0.000 0.242 53 I C 2.260 178.183 176.117 -0.324 0.000 1.091 53 I CA 1.508 62.504 61.300 -0.506 0.000 1.368 53 I CB -1.773 35.962 38.000 -0.442 0.000 1.058 53 I HN 0.149 nan 8.210 nan 0.000 0.410 54 T N 1.579 116.019 114.554 -0.190 0.000 2.653 54 T HA -0.243 4.107 4.350 0.000 0.000 0.268 54 T C 1.988 176.613 174.700 -0.126 0.000 1.035 54 T CA 2.060 64.090 62.100 -0.117 0.000 1.154 54 T CB -0.449 68.371 68.868 -0.080 0.000 0.862 54 T HN 0.473 nan 8.240 nan 0.000 0.441 55 A N 0.643 123.370 122.820 -0.156 0.000 1.930 55 A HA 0.099 4.419 4.320 0.000 0.000 0.217 55 A C 2.330 179.823 177.584 -0.151 0.000 1.175 55 A CA 0.998 52.947 52.037 -0.147 0.000 0.627 55 A CB -0.757 18.133 19.000 -0.182 0.000 0.815 55 A HN 0.469 nan 8.150 nan 0.000 0.443 56 L N -0.560 120.519 121.223 -0.241 0.000 2.046 56 L HA -0.223 4.117 4.340 0.000 0.000 0.208 56 L C 2.611 179.421 176.870 -0.101 0.000 1.077 56 L CA 1.723 56.407 54.840 -0.261 0.000 0.747 56 L CB -0.321 41.336 42.059 -0.669 0.000 0.896 56 L HN 0.356 nan 8.230 nan 0.000 0.432 57 K N -0.071 120.283 120.400 -0.078 0.000 2.057 57 K HA -0.113 4.207 4.320 0.000 0.000 0.206 57 K C 1.869 178.490 176.600 0.035 0.000 1.050 57 K CA 1.125 57.460 56.287 0.080 0.000 0.935 57 K CB -0.157 32.397 32.500 0.091 0.000 0.715 57 K HN 0.278 nan 8.250 nan 0.000 0.439 58 L N -0.073 121.143 121.223 -0.011 0.000 2.610 58 L HA 0.043 4.383 4.340 0.000 0.000 0.232 58 L C 1.219 178.083 176.870 -0.011 0.000 1.149 58 L CA 0.500 55.333 54.840 -0.012 0.000 0.872 58 L CB -0.263 41.780 42.059 -0.027 0.000 0.992 58 L HN 0.490 nan 8.230 nan 0.000 0.447 59 G N -0.153 108.640 108.800 -0.010 0.000 2.179 59 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 59 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 59 G C 0.831 175.719 174.900 -0.020 0.000 0.977 59 G CA 0.454 45.552 45.100 -0.003 0.000 0.641 59 G HN 0.382 nan 8.290 nan 0.000 0.533 60 N N 0.033 118.709 118.700 -0.041 0.000 2.459 60 N HA 0.088 4.828 4.740 0.000 0.000 0.181 60 N C 0.992 176.465 175.510 -0.062 0.000 1.046 60 N CA 0.844 53.863 53.050 -0.052 0.000 0.904 60 N CB 0.171 38.618 38.487 -0.066 0.000 0.964 60 N HN 0.592 nan 8.380 nan 0.000 0.444 61 I N 0.697 121.226 120.570 -0.069 0.000 2.460 61 I HA 0.142 4.312 4.170 0.000 0.000 0.298 61 I C 0.056 176.165 176.117 -0.013 0.000 0.989 61 I CA -0.848 60.420 61.300 -0.053 0.000 1.173 61 I CB 1.518 39.469 38.000 -0.081 0.000 1.338 61 I HN -0.185 nan 8.210 nan 0.000 0.456 62 N N 7.447 126.153 118.700 0.010 0.000 2.457 62 N HA 0.314 5.054 4.740 0.000 0.000 0.250 62 N C -2.057 173.483 175.510 0.050 0.000 0.982 62 N CA -2.266 50.802 53.050 0.030 0.000 0.941 62 N CB 1.707 40.210 38.487 0.027 0.000 1.120 62 N HN 0.208 nan 8.380 nan 0.000 0.505 63 P HA -0.014 nan 4.420 nan 0.000 0.221 63 P C -0.402 176.945 177.300 0.077 0.000 1.150 63 P CA 1.246 64.400 63.100 0.088 0.000 0.800 63 P CB 0.341 32.113 31.700 0.119 0.000 0.787 64 K N -0.514 119.923 120.400 0.062 0.000 3.122 64 K HA 0.276 4.596 4.320 0.000 0.000 0.193 64 K C -2.518 174.108 176.600 0.044 0.000 1.141 64 K CA -1.587 54.732 56.287 0.053 0.000 0.975 64 K CB 0.628 33.157 32.500 0.048 0.000 1.173 64 K HN 0.118 nan 8.250 nan 0.000 0.546 65 P HA -0.019 nan 4.420 nan 0.000 0.269 65 P C -0.600 176.720 177.300 0.033 0.000 1.209 65 P CA -0.198 62.925 63.100 0.038 0.000 0.776 65 P CB 0.603 32.328 31.700 0.042 0.000 0.876 66 D N 2.277 122.694 120.400 0.028 0.000 2.500 66 D HA 0.199 4.839 4.640 0.000 0.000 0.219 66 D C -0.320 175.994 176.300 0.024 0.000 1.137 66 D CA -0.321 53.694 54.000 0.024 0.000 0.946 66 D CB -0.750 40.062 40.800 0.021 0.000 1.022 66 D HN 0.186 nan 8.370 nan 0.000 0.518 67 I N 3.211 123.797 120.570 0.026 0.000 2.396 67 I HA 0.168 4.338 4.170 0.000 0.000 0.289 67 I C 0.758 176.888 176.117 0.021 0.000 1.056 67 I CA -0.172 61.144 61.300 0.025 0.000 1.365 67 I CB 0.610 38.628 38.000 0.029 0.000 1.407 67 I HN 0.001 nan 8.210 nan 0.000 0.509 68 K N 6.964 127.376 120.400 0.020 0.000 2.270 68 K HA 0.581 4.901 4.320 0.000 0.000 0.255 68 K C -0.753 175.858 176.600 0.018 0.000 0.936 68 K CA -0.759 55.538 56.287 0.017 0.000 0.809 68 K CB 2.560 35.069 32.500 0.015 0.000 1.131 68 K HN 0.494 nan 8.250 nan 0.000 0.427 69 I N 3.299 123.878 120.570 0.015 0.000 2.363 69 I HA -0.020 4.150 4.170 0.000 0.000 0.292 69 I C 1.146 177.271 176.117 0.013 0.000 1.075 69 I CA -0.173 61.136 61.300 0.015 0.000 1.333 69 I CB 0.884 38.891 38.000 0.012 0.000 1.415 69 I HN 0.458 nan 8.210 nan 0.000 0.502 70 V N 6.324 126.247 119.914 0.014 0.000 2.878 70 V HA 0.054 4.174 4.120 0.000 0.000 0.250 70 V C 0.710 176.810 176.094 0.010 0.000 1.075 70 V CA 1.278 63.585 62.300 0.012 0.000 1.096 70 V CB -0.345 31.485 31.823 0.012 0.000 0.724 70 V HN 0.699 nan 8.190 nan 0.000 0.467 71 K N -0.215 120.191 120.400 0.010 0.000 2.527 71 K HA 0.639 4.959 4.320 0.000 0.000 0.260 71 K C -0.965 175.640 176.600 0.009 0.000 0.937 71 K CA -0.515 55.777 56.287 0.008 0.000 0.826 71 K CB 2.991 35.495 32.500 0.007 0.000 1.359 71 K HN 0.034 nan 8.250 nan 0.000 0.434 72 E N 1.120 121.324 120.200 0.006 0.000 2.343 72 E HA 0.386 4.736 4.350 0.000 0.000 0.278 72 E C -1.645 174.956 176.600 0.001 0.000 0.910 72 E CA -0.460 55.942 56.400 0.005 0.000 0.757 72 E CB 2.090 31.793 29.700 0.004 0.000 1.218 72 E HN 0.672 nan 8.360 nan 0.000 0.435 73 S N 1.784 117.483 115.700 -0.001 0.000 2.704 73 S HA 0.544 5.014 4.470 0.000 0.000 0.296 73 S C -2.348 172.246 174.600 -0.010 0.000 1.138 73 S CA -1.195 57.002 58.200 -0.005 0.000 0.875 73 S CB 1.703 64.900 63.200 -0.006 0.000 1.151 73 S HN 0.300 nan 8.310 nan 0.000 0.500 74 P HA 0.116 nan 4.420 nan 0.000 0.221 74 P C 0.793 178.073 177.300 -0.034 0.000 1.145 74 P CA 1.636 64.723 63.100 -0.021 0.000 0.795 74 P CB -0.035 31.652 31.700 -0.022 0.000 0.775 75 A N -1.972 120.829 122.820 -0.032 0.000 2.469 75 A HA 0.322 4.642 4.320 0.000 0.000 0.245 75 A C 0.713 178.285 177.584 -0.020 0.000 1.221 75 A CA 0.580 52.594 52.037 -0.039 0.000 0.946 75 A CB -0.070 18.901 19.000 -0.048 0.000 1.049 75 A HN 0.268 nan 8.150 nan 0.000 0.529 76 T N -3.512 111.037 114.554 -0.009 0.000 2.883 76 T HA 0.790 5.140 4.350 0.000 0.000 0.301 76 T C -0.738 173.967 174.700 0.010 0.000 1.158 76 T CA -0.093 62.009 62.100 0.004 0.000 1.007 76 T CB 1.699 70.570 68.868 0.004 0.000 1.186 76 T HN 1.355 nan 8.240 nan 0.000 0.499 77 A N 0.988 123.821 122.820 0.021 0.000 2.594 77 A HA 0.764 5.084 4.320 0.000 0.000 0.295 77 A C -1.374 176.230 177.584 0.033 0.000 1.071 77 A CA -0.819 51.232 52.037 0.023 0.000 0.685 77 A CB 1.748 20.761 19.000 0.022 0.000 1.285 77 A HN 1.063 nan 8.150 nan 0.000 0.405 78 V N 1.872 121.803 119.914 0.027 0.000 2.495 78 V HA 0.514 4.634 4.120 0.000 0.000 0.298 78 V C -0.471 175.643 176.094 0.033 0.000 1.031 78 V CA -0.216 62.103 62.300 0.032 0.000 0.871 78 V CB 1.372 33.207 31.823 0.021 0.000 0.988 78 V HN 0.681 nan 8.190 nan 0.000 0.432 79 I N 3.679 124.276 120.570 0.045 0.000 2.404 79 I HA 0.396 4.566 4.170 0.000 0.000 0.293 79 I C -0.363 175.776 176.117 0.037 0.000 0.992 79 I CA -0.348 60.976 61.300 0.040 0.000 1.149 79 I CB 1.836 39.865 38.000 0.049 0.000 1.315 79 I HN 0.579 nan 8.210 nan 0.000 0.446 80 D N 4.858 125.275 120.400 0.028 0.000 2.280 80 D HA 0.198 4.838 4.640 0.000 0.000 0.236 80 D C 0.782 177.098 176.300 0.026 0.000 1.082 80 D CA -0.267 53.747 54.000 0.024 0.000 0.834 80 D CB 2.133 42.943 40.800 0.017 0.000 1.100 80 D HN 0.791 nan 8.370 nan 0.000 0.486 81 G N 2.737 111.554 108.800 0.029 0.000 2.985 81 G HA2 -0.124 3.836 3.960 0.000 0.000 0.209 81 G HA3 -0.124 3.836 3.960 0.000 0.000 0.209 81 G C 0.783 175.700 174.900 0.028 0.000 1.165 81 G CA -0.046 45.074 45.100 0.033 0.000 0.776 81 G HN 0.710 nan 8.290 nan 0.000 0.541 82 D N -0.598 119.814 120.400 0.021 0.000 2.737 82 D HA -0.223 4.417 4.640 0.000 0.000 0.233 82 D C 1.236 177.545 176.300 0.016 0.000 1.155 82 D CA 0.797 54.808 54.000 0.018 0.000 0.667 82 D CB -1.387 39.426 40.800 0.021 0.000 1.060 82 D HN 0.366 nan 8.370 nan 0.000 0.427 83 L N -3.515 117.715 121.223 0.012 0.000 4.232 83 L HA -0.229 4.111 4.340 0.000 0.000 0.415 83 L C 1.345 178.224 176.870 0.014 0.000 1.168 83 L CA 0.534 55.377 54.840 0.005 0.000 0.966 83 L CB -1.825 40.233 42.059 -0.002 0.000 2.052 83 L HN 0.466 nan 8.230 nan 0.000 0.887 84 G N 0.085 108.903 108.800 0.030 0.000 2.684 84 G HA2 0.404 4.364 3.960 0.000 0.000 0.255 84 G HA3 0.404 4.364 3.960 0.000 0.000 0.255 84 G C 0.146 175.083 174.900 0.062 0.000 1.219 84 G CA -0.676 44.452 45.100 0.048 0.000 0.901 84 G HN 0.132 nan 8.290 nan 0.000 0.548 85 L N 0.725 122.006 121.223 0.096 0.000 2.540 85 L HA 0.064 4.404 4.340 0.000 0.000 0.276 85 L C 2.054 179.018 176.870 0.157 0.000 1.212 85 L CA 0.303 55.234 54.840 0.151 0.000 0.893 85 L CB 0.594 42.781 42.059 0.212 0.000 1.138 85 L HN 0.735 nan 8.230 nan 0.000 0.491 86 G N 1.774 110.683 108.800 0.182 0.000 2.448 86 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 86 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 86 G C 1.286 176.333 174.900 0.244 0.000 1.127 86 G CA 0.331 45.546 45.100 0.192 0.000 0.766 86 G HN 0.686 nan 8.290 nan 0.000 0.552 87 Q N -0.080 119.874 119.800 0.256 0.000 2.123 87 Q HA 0.049 4.389 4.340 0.000 0.000 0.199 87 Q C 2.784 178.903 176.000 0.199 0.000 0.966 87 Q CA 0.894 56.848 55.803 0.251 0.000 0.845 87 Q CB -0.310 28.519 28.738 0.152 0.000 0.907 87 Q HN 0.373 nan 8.270 nan 0.000 0.439 88 V N -0.511 119.495 119.914 0.153 0.000 2.323 88 V HA -0.188 3.932 4.120 0.000 0.000 0.244 88 V C 2.068 178.209 176.094 0.079 0.000 1.041 88 V CA 1.343 63.710 62.300 0.111 0.000 1.025 88 V CB -0.551 31.331 31.823 0.099 0.000 0.656 88 V HN 0.163 nan 8.190 nan 0.000 0.451 89 V N 1.111 121.072 119.914 0.079 0.000 2.343 89 V HA -0.161 3.959 4.120 0.000 0.000 0.247 89 V C 2.668 178.752 176.094 -0.018 0.000 1.051 89 V CA 2.167 64.496 62.300 0.048 0.000 1.036 89 V CB -1.484 30.384 31.823 0.076 0.000 0.654 89 V HN 0.602 nan 8.190 nan 0.000 0.451 90 G N -0.174 108.618 108.800 -0.013 0.000 2.446 90 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 90 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 90 G C 1.626 176.296 174.900 -0.383 0.000 1.168 90 G CA 1.262 46.167 45.100 -0.326 0.000 0.771 90 G HN 0.497 nan 8.290 nan 0.000 0.551 91 K N 0.530 120.965 120.400 0.059 0.000 2.097 91 K HA -0.043 4.277 4.320 0.000 0.000 0.206 91 K C 2.360 178.927 176.600 -0.057 0.000 1.049 91 K CA 1.585 57.936 56.287 0.107 0.000 0.933 91 K CB -0.158 32.450 32.500 0.181 0.000 0.717 91 K HN 0.334 nan 8.250 nan 0.000 0.442 92 K N 0.247 120.604 120.400 -0.071 0.000 2.025 92 K HA -0.014 4.306 4.320 0.000 0.000 0.207 92 K C 0.674 177.197 176.600 -0.128 0.000 1.049 92 K CA 0.822 57.069 56.287 -0.067 0.000 0.933 92 K CB -0.234 32.250 32.500 -0.026 0.000 0.714 92 K HN 0.220 nan 8.250 nan 0.000 0.438 96 L N 1.991 123.186 121.223 -0.047 0.000 2.056 96 L HA 0.104 4.444 4.340 0.000 0.000 0.207 96 L C 2.244 179.105 176.870 -0.015 0.000 1.078 96 L CA 2.445 57.270 54.840 -0.025 0.000 0.749 96 L CB -0.448 41.599 42.059 -0.021 0.000 0.901 96 L HN 0.192 nan 8.230 nan 0.000 0.433 97 A N -0.174 122.639 122.820 -0.011 0.000 1.877 97 A HA -0.200 4.120 4.320 0.000 0.000 0.216 97 A C 2.282 179.865 177.584 -0.002 0.000 1.186 97 A CA 2.156 54.200 52.037 0.012 0.000 0.620 97 A CB -0.882 18.151 19.000 0.055 0.000 0.822 97 A HN 0.499 nan 8.150 nan 0.000 0.443 98 I N -0.584 119.983 120.570 -0.006 0.000 2.226 98 I HA -0.276 3.894 4.170 0.000 0.000 0.245 98 I C 2.563 178.674 176.117 -0.010 0.000 1.100 98 I CA 1.931 63.228 61.300 -0.005 0.000 1.374 98 I CB -0.275 37.721 38.000 -0.006 0.000 1.057 98 I HN 0.415 nan 8.210 nan 0.000 0.413 99 K N 1.546 121.939 120.400 -0.011 0.000 2.057 99 K HA -0.198 4.122 4.320 0.000 0.000 0.207 99 K C 2.099 178.688 176.600 -0.018 0.000 1.049 99 K CA 1.461 57.743 56.287 -0.008 0.000 0.931 99 K CB 0.065 32.562 32.500 -0.006 0.000 0.714 99 K HN 0.216 nan 8.250 nan 0.000 0.440 100 K N 0.091 120.473 120.400 -0.029 0.000 2.025 100 K HA -0.076 4.244 4.320 0.000 0.000 0.207 100 K C 2.242 178.780 176.600 -0.103 0.000 1.049 100 K CA 1.137 57.393 56.287 -0.051 0.000 0.933 100 K CB -0.218 32.257 32.500 -0.042 0.000 0.714 100 K HN 0.191 nan 8.250 nan 0.000 0.438 101 A N 2.063 124.823 122.820 -0.101 0.000 1.948 101 A HA -0.238 4.082 4.320 0.000 0.000 0.220 101 A C 2.002 179.477 177.584 -0.182 0.000 1.177 101 A CA 1.688 53.627 52.037 -0.162 0.000 0.636 101 A CB -0.399 18.553 19.000 -0.079 0.000 0.815 101 A HN 0.217 nan 8.150 nan 0.000 0.449 102 K N -0.843 119.525 120.400 -0.053 0.000 2.211 102 K HA -0.111 4.209 4.320 0.000 0.000 0.203 102 K C 1.415 178.075 176.600 0.101 0.000 1.050 102 K CA 1.272 57.591 56.287 0.053 0.000 0.945 102 K CB -0.063 32.468 32.500 0.052 0.000 0.732 102 K HN 0.473 nan 8.250 nan 0.000 0.451 103 N N -0.459 118.232 118.700 -0.015 0.000 2.368 103 N HA -0.077 4.663 4.740 0.000 0.000 0.178 103 N C 1.357 176.851 175.510 -0.028 0.000 1.021 103 N CA 1.364 54.436 53.050 0.038 0.000 0.875 103 N CB 0.603 39.091 38.487 0.001 0.000 1.020 103 N HN 0.115 nan 8.380 nan 0.000 0.433 104 V N -4.698 114.999 119.914 -0.362 0.000 3.330 104 V HA 0.636 4.756 4.120 0.000 0.000 0.309 104 V C 1.052 176.537 176.094 -1.015 0.000 1.481 104 V CA 0.385 62.400 62.300 -0.474 0.000 1.068 104 V CB 0.410 32.112 31.823 -0.201 0.000 0.935 104 V HN 0.269 nan 8.190 nan 0.000 0.453 105 G N -0.109 107.739 108.800 -1.587 0.000 2.258 105 G HA2 -0.148 3.812 3.960 0.000 0.000 0.233 105 G HA3 -0.148 3.812 3.960 0.000 0.000 0.233 105 G C 0.145 174.790 174.900 -0.424 0.000 1.006 105 G CA 0.521 44.791 45.100 -1.382 0.000 0.620 105 G HN 1.702 nan 8.290 nan 0.000 0.511 106 V N -0.197 119.540 119.914 -0.295 0.000 3.000 106 V HA 0.815 4.935 4.120 0.000 0.000 0.300 106 V C -0.319 175.721 176.094 -0.090 0.000 1.251 106 V CA 0.609 62.846 62.300 -0.104 0.000 0.972 106 V CB 1.918 33.730 31.823 -0.017 0.000 1.065 106 V HN 1.613 nan 8.190 nan 0.000 0.431 107 G N 3.957 112.732 108.800 -0.041 0.000 2.617 107 G HA2 0.668 4.628 3.960 0.000 0.000 0.306 107 G HA3 0.668 4.628 3.960 0.000 0.000 0.306 107 G C -1.749 173.162 174.900 0.017 0.000 1.360 107 G CA -0.551 44.538 45.100 -0.018 0.000 0.983 107 G HN 1.017 nan 8.290 nan 0.000 0.496 108 V N 1.918 121.845 119.914 0.022 0.000 2.531 108 V HA 0.619 4.739 4.120 0.000 0.000 0.301 108 V C -0.495 175.636 176.094 0.061 0.000 1.034 108 V CA -0.695 61.632 62.300 0.044 0.000 0.865 108 V CB 1.711 33.548 31.823 0.024 0.000 0.995 108 V HN 0.598 nan 8.190 nan 0.000 0.424 109 V N 3.613 123.594 119.914 0.112 0.000 2.577 109 V HA 0.841 4.961 4.120 0.000 0.000 0.303 109 V C 0.156 176.349 176.094 0.165 0.000 1.042 109 V CA -0.530 61.849 62.300 0.133 0.000 0.872 109 V CB 1.924 33.834 31.823 0.145 0.000 0.998 109 V HN 0.999 nan 8.190 nan 0.000 0.423 110 A N 3.241 126.122 122.820 0.101 0.000 2.324 110 A HA 0.941 5.261 4.320 0.000 0.000 0.330 110 A C 0.124 177.762 177.584 0.091 0.000 1.165 110 A CA -0.333 51.744 52.037 0.066 0.000 0.813 110 A CB 1.378 20.391 19.000 0.022 0.000 1.197 110 A HN 1.003 nan 8.150 nan 0.000 0.484 111 T N -0.473 114.127 114.554 0.078 0.000 2.893 111 T HA 0.785 5.135 4.350 0.000 0.000 0.291 111 T C -0.443 174.271 174.700 0.024 0.000 1.028 111 T CA -0.872 61.277 62.100 0.081 0.000 0.995 111 T CB 1.457 70.420 68.868 0.158 0.000 1.051 111 T HN 1.061 nan 8.240 nan 0.000 0.470 112 R N 1.240 121.752 120.500 0.020 0.000 2.837 112 R HA 0.732 5.072 4.340 0.000 0.000 0.271 112 R C -0.571 175.731 176.300 0.004 0.000 0.993 112 R CA -0.905 55.195 56.100 -0.000 0.000 0.931 112 R CB 0.466 30.766 30.300 -0.001 0.000 1.206 112 R HN 0.605 nan 8.270 nan 0.000 0.474 113 N N -0.839 117.857 118.700 -0.008 0.000 2.756 113 N HA -0.188 4.552 4.740 0.000 0.000 0.248 113 N C -1.882 173.629 175.510 0.002 0.000 1.062 113 N CA 1.081 54.128 53.050 -0.005 0.000 0.696 113 N CB -0.885 37.603 38.487 0.001 0.000 0.946 113 N HN 0.908 nan 8.380 nan 0.000 0.548 114 A N -0.253 122.564 122.820 -0.004 0.000 2.566 114 A HA 0.716 5.036 4.320 0.000 0.000 0.292 114 A C -0.222 177.352 177.584 -0.016 0.000 1.112 114 A CA -0.790 51.251 52.037 0.007 0.000 0.707 114 A CB 1.060 20.083 19.000 0.038 0.000 1.302 114 A HN 0.256 nan 8.150 nan 0.000 0.409 115 N N 0.724 119.422 118.700 -0.003 0.000 2.434 115 N HA 0.140 4.880 4.740 0.000 0.000 0.266 115 N C -0.226 175.286 175.510 0.003 0.000 1.223 115 N CA -0.432 52.606 53.050 -0.020 0.000 0.972 115 N CB 0.278 38.730 38.487 -0.058 0.000 1.207 115 N HN 0.841 nan 8.380 nan 0.000 0.525 116 H N 1.303 120.314 119.070 -0.099 0.000 3.201 116 H HA -0.161 4.395 4.556 0.000 0.000 0.301 116 H C 0.165 175.573 175.328 0.132 0.000 0.948 116 H CA 0.848 56.861 56.048 -0.058 0.000 1.369 116 H CB 0.266 30.037 29.762 0.015 0.000 1.293 116 H HN 0.495 nan 8.280 nan 0.000 0.575 117 F N 3.564 123.290 119.950 -0.372 0.000 2.661 117 F HA 0.360 4.887 4.527 0.000 0.000 0.306 117 F C 1.033 176.667 175.800 -0.276 0.000 1.094 117 F CA -0.132 57.758 58.000 -0.184 0.000 1.254 117 F CB -0.639 38.297 39.000 -0.106 0.000 1.040 117 F HN 0.850 nan 8.300 nan 0.000 0.562 118 G N 2.526 111.084 108.800 -0.404 0.000 2.509 118 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 118 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 118 G C -0.271 174.599 174.900 -0.049 0.000 1.152 118 G CA 0.055 45.022 45.100 -0.221 0.000 0.951 118 G HN 0.860 nan 8.290 nan 0.000 0.559 119 I N -0.475 120.034 120.570 -0.101 0.000 2.416 119 I HA 0.729 4.899 4.170 0.000 0.000 0.288 119 I C 1.503 177.582 176.117 -0.064 0.000 1.051 119 I CA 0.589 61.796 61.300 -0.156 0.000 1.375 119 I CB 1.087 39.020 38.000 -0.112 0.000 1.407 119 I HN 1.261 nan 8.210 nan 0.000 0.516 120 A N 5.094 127.903 122.820 -0.018 0.000 1.902 120 A HA 0.022 4.342 4.320 0.000 0.000 0.217 120 A C 2.184 179.795 177.584 0.045 0.000 1.181 120 A CA 1.612 53.668 52.037 0.032 0.000 0.623 120 A CB -1.498 17.567 19.000 0.107 0.000 0.818 120 A HN 1.007 nan 8.150 nan 0.000 0.443 121 G N -1.455 107.336 108.800 -0.014 0.000 2.475 121 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 121 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 121 G C 1.489 176.365 174.900 -0.040 0.000 1.125 121 G CA 1.323 46.420 45.100 -0.005 0.000 0.755 121 G HN 0.681 nan 8.290 nan 0.000 0.565 122 Y N 0.554 120.707 120.300 -0.244 0.000 2.207 122 Y HA -0.242 4.308 4.550 0.000 0.000 0.287 122 Y C 2.458 178.065 175.900 -0.489 0.000 1.156 122 Y CA 1.887 59.734 58.100 -0.421 0.000 1.182 122 Y CB -0.163 37.923 38.460 -0.624 0.000 0.979 122 Y HN 0.314 nan 8.280 nan 0.000 0.521 123 Y N -1.296 118.967 120.300 -0.062 0.000 2.286 123 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 123 Y C 2.751 178.603 175.900 -0.079 0.000 1.124 123 Y CA 1.182 59.224 58.100 -0.096 0.000 1.178 123 Y CB -0.633 37.843 38.460 0.028 0.000 1.010 123 Y HN 0.005 nan 8.280 nan 0.000 0.536 124 S N -0.078 115.679 115.700 0.095 0.000 2.402 124 S HA -0.162 4.308 4.470 0.000 0.000 0.229 124 S C 1.755 176.354 174.600 -0.002 0.000 1.021 124 S CA 1.150 59.396 58.200 0.077 0.000 0.974 124 S CB -0.207 63.046 63.200 0.089 0.000 0.800 124 S HN 0.501 nan 8.310 nan 0.000 0.484 125 E N 0.877 121.020 120.200 -0.096 0.000 2.204 125 E HA -0.060 4.290 4.350 0.000 0.000 0.194 125 E C 1.861 178.359 176.600 -0.169 0.000 0.989 125 E CA 0.565 56.887 56.400 -0.131 0.000 0.824 125 E CB -0.236 29.359 29.700 -0.175 0.000 0.756 125 E HN 0.434 nan 8.360 nan 0.000 0.477 126 L N 1.053 122.126 121.223 -0.250 0.000 2.012 126 L HA -0.163 4.177 4.340 0.000 0.000 0.210 126 L C 1.612 178.432 176.870 -0.082 0.000 1.073 126 L CA 0.680 55.397 54.840 -0.206 0.000 0.748 126 L CB -0.620 41.308 42.059 -0.220 0.000 0.891 126 L HN 0.060 nan 8.230 nan 0.000 0.431 130 Q N 1.023 120.839 119.800 0.026 0.000 2.179 130 Q HA 0.214 4.554 4.340 0.000 0.000 0.213 130 Q C -0.708 175.325 176.000 0.055 0.000 0.833 130 Q CA 0.026 55.847 55.803 0.030 0.000 0.990 130 Q CB 0.796 29.545 28.738 0.019 0.000 1.132 130 Q HN 0.174 nan 8.270 nan 0.000 0.493 134 G N 6.398 115.295 108.800 0.162 0.000 2.415 134 G HA2 0.880 4.840 3.960 0.000 0.000 0.327 134 G HA3 0.880 4.840 3.960 0.000 0.000 0.327 134 G C -0.953 174.034 174.900 0.144 0.000 1.182 134 G CA -0.506 44.672 45.100 0.131 0.000 0.924 134 G HN 0.467 nan 8.290 nan 0.000 0.470 135 I N 1.337 121.982 120.570 0.125 0.000 2.499 135 I HA 0.390 4.560 4.170 0.000 0.000 0.288 135 I C -0.557 175.616 176.117 0.093 0.000 1.048 135 I CA -0.636 60.728 61.300 0.105 0.000 1.062 135 I CB 2.734 40.780 38.000 0.077 0.000 1.238 135 I HN 0.287 nan 8.210 nan 0.000 0.426 136 T N 6.755 121.351 114.554 0.071 0.000 2.848 136 T HA 0.728 5.078 4.350 0.000 0.000 0.285 136 T C -0.395 174.291 174.700 -0.023 0.000 0.995 136 T CA -0.485 61.617 62.100 0.002 0.000 0.970 136 T CB 1.825 70.745 68.868 0.087 0.000 0.976 136 T HN 0.538 nan 8.240 nan 0.000 0.441 137 I N -0.641 119.867 120.570 -0.103 0.000 2.934 137 I HA 0.946 5.116 4.170 0.000 0.000 0.306 137 I C -0.582 175.459 176.117 -0.127 0.000 1.110 137 I CA -0.815 60.442 61.300 -0.072 0.000 1.019 137 I CB 2.710 40.669 38.000 -0.068 0.000 1.227 137 I HN 0.574 nan 8.210 nan 0.000 0.434 138 T N 1.456 115.941 114.554 -0.115 0.000 2.792 138 T HA 0.370 4.720 4.350 0.000 0.000 0.303 138 T C -1.262 173.343 174.700 -0.159 0.000 1.310 138 T CA -0.596 61.379 62.100 -0.209 0.000 1.007 138 T CB 2.003 70.626 68.868 -0.408 0.000 1.335 138 T HN 0.879 nan 8.240 nan 0.000 0.504 139 N N -0.069 118.526 118.700 -0.176 0.000 2.447 139 N HA 0.749 5.489 4.740 0.000 0.000 0.271 139 N C -1.102 174.345 175.510 -0.104 0.000 1.226 139 N CA -0.478 52.503 53.050 -0.114 0.000 0.980 139 N CB 1.373 39.798 38.487 -0.103 0.000 1.206 139 N HN 0.530 nan 8.380 nan 0.000 0.558 140 T N 0.288 114.808 114.554 -0.057 0.000 2.830 140 T HA 0.092 4.442 4.350 0.000 0.000 0.322 140 T C -1.545 173.143 174.700 -0.019 0.000 1.501 140 T CA -0.680 61.401 62.100 -0.031 0.000 1.036 140 T CB 1.253 70.118 68.868 -0.004 0.000 1.379 140 T HN 0.417 nan 8.240 nan 0.000 0.493 141 E N 2.151 122.341 120.200 -0.016 0.000 2.467 141 E HA 0.097 4.447 4.350 0.000 0.000 0.264 141 E C -2.345 174.255 176.600 -0.001 0.000 1.020 141 E CA -1.063 55.330 56.400 -0.012 0.000 0.945 141 E CB 0.156 29.847 29.700 -0.015 0.000 0.942 141 E HN 0.184 nan 8.360 nan 0.000 0.449 142 P HA -0.074 nan 4.420 nan 0.000 0.260 142 P C -1.164 176.143 177.300 0.012 0.000 1.172 142 P CA 0.681 63.787 63.100 0.009 0.000 0.760 142 P CB 0.687 32.391 31.700 0.006 0.000 0.773 146 P HA 0.285 nan 4.420 nan 0.000 0.270 146 P C -0.141 176.807 177.300 -0.587 0.000 1.223 146 P CA -0.027 62.889 63.100 -0.306 0.000 0.785 146 P CB 0.229 31.862 31.700 -0.111 0.000 0.923 147 F N 1.447 120.573 119.950 -1.374 0.000 2.590 147 F HA 0.285 4.812 4.527 0.000 0.000 0.389 147 F C 1.453 177.002 175.800 -0.418 0.000 1.049 147 F CA 1.770 59.341 58.000 -0.715 0.000 1.199 147 F CB -0.527 38.104 39.000 -0.615 0.000 1.058 147 F HN 0.710 nan 8.300 nan 0.000 0.556 148 G N 3.510 111.732 108.800 -0.964 0.000 2.141 148 G HA2 -0.121 3.839 3.960 0.000 0.000 0.242 148 G HA3 -0.121 3.839 3.960 0.000 0.000 0.242 148 G C 0.191 174.894 174.900 -0.328 0.000 0.982 148 G CA -0.121 44.593 45.100 -0.642 0.000 0.662 148 G HN 1.321 nan 8.290 nan 0.000 0.527 149 G N -0.840 107.786 108.800 -0.289 0.000 2.735 149 G HA2 0.757 4.717 3.960 0.000 0.000 0.301 149 G HA3 0.757 4.717 3.960 0.000 0.000 0.301 149 G C 0.413 175.225 174.900 -0.146 0.000 1.279 149 G CA 0.052 45.048 45.100 -0.172 0.000 1.019 149 G HN 0.895 nan 8.290 nan 0.000 0.497 150 K N -1.310 119.032 120.400 -0.096 0.000 2.517 150 K HA 0.339 4.659 4.320 0.000 0.000 0.210 150 K C 0.142 176.713 176.600 -0.049 0.000 1.166 150 K CA -0.220 56.023 56.287 -0.075 0.000 1.030 150 K CB 1.140 33.600 32.500 -0.066 0.000 0.974 150 K HN 0.360 nan 8.250 nan 0.000 0.585 151 E N 2.942 123.116 120.200 -0.043 0.000 2.166 151 E HA 0.126 4.476 4.350 0.000 0.000 0.275 151 E C -1.072 175.519 176.600 -0.014 0.000 0.941 151 E CA -0.920 55.465 56.400 -0.025 0.000 0.784 151 E CB 1.081 30.770 29.700 -0.020 0.000 1.115 151 E HN 0.244 nan 8.360 nan 0.000 0.399 152 K N 5.413 125.809 120.400 -0.007 0.000 2.349 152 K HA 0.183 4.503 4.320 0.000 0.000 0.288 152 K C -0.100 176.506 176.600 0.010 0.000 1.058 152 K CA -0.271 56.018 56.287 0.003 0.000 0.953 152 K CB 0.796 33.299 32.500 0.004 0.000 0.997 152 K HN 0.450 nan 8.250 nan 0.000 0.477 153 I N 2.599 123.183 120.570 0.022 0.000 3.990 153 I HA 0.063 4.233 4.170 0.000 0.000 0.275 153 I C 0.511 176.650 176.117 0.037 0.000 1.157 153 I CA -0.052 61.265 61.300 0.029 0.000 1.338 153 I CB -0.248 37.776 38.000 0.040 0.000 1.588 153 I HN 0.604 nan 8.210 nan 0.000 0.441 154 L N 1.299 122.556 121.223 0.058 0.000 2.395 154 L HA 0.468 4.808 4.340 0.000 0.000 0.269 154 L C 0.981 177.880 176.870 0.047 0.000 1.133 154 L CA -0.176 54.702 54.840 0.062 0.000 0.812 154 L CB 0.747 42.870 42.059 0.105 0.000 1.125 154 L HN 0.116 nan 8.230 nan 0.000 0.452 155 G N -0.223 108.596 108.800 0.032 0.000 2.588 155 G HA2 0.276 4.236 3.960 0.000 0.000 0.278 155 G HA3 0.276 4.236 3.960 0.000 0.000 0.278 155 G C 0.902 175.825 174.900 0.039 0.000 1.307 155 G CA 0.184 45.299 45.100 0.024 0.000 1.016 155 G HN 0.727 nan 8.290 nan 0.000 0.503 156 T N -1.824 112.752 114.554 0.037 0.000 3.118 156 T HA -0.037 4.313 4.350 0.000 0.000 0.260 156 T C 0.698 175.419 174.700 0.035 0.000 1.139 156 T CA 0.295 62.424 62.100 0.049 0.000 1.085 156 T CB -0.367 68.535 68.868 0.058 0.000 0.934 156 T HN 0.506 nan 8.240 nan 0.000 0.518 157 N N 2.475 121.183 118.700 0.013 0.000 2.650 157 N HA -0.095 4.645 4.740 0.000 0.000 0.300 157 N C -3.014 172.492 175.510 -0.007 0.000 1.197 157 N CA 0.477 53.525 53.050 -0.003 0.000 0.746 157 N CB -0.514 37.981 38.487 0.013 0.000 0.976 157 N HN 0.402 nan 8.380 nan 0.000 0.558 158 P HA 0.459 nan 4.420 nan 0.000 0.290 158 P C 0.057 177.341 177.300 -0.028 0.000 1.275 158 P CA -0.574 62.500 63.100 -0.043 0.000 0.841 158 P CB 1.371 33.041 31.700 -0.050 0.000 1.042 159 I N 1.034 121.581 120.570 -0.037 0.000 2.608 159 I HA 0.738 4.908 4.170 0.000 0.000 0.295 159 I C -1.321 174.788 176.117 -0.013 0.000 1.049 159 I CA -1.077 60.215 61.300 -0.013 0.000 1.063 159 I CB 1.775 39.775 38.000 -0.001 0.000 1.248 159 I HN 0.377 nan 8.210 nan 0.000 0.424 160 A N 8.245 131.078 122.820 0.021 0.000 2.374 160 A HA 0.795 5.115 4.320 0.000 0.000 0.305 160 A C -1.247 176.389 177.584 0.086 0.000 1.053 160 A CA -0.477 51.578 52.037 0.031 0.000 0.726 160 A CB 1.075 20.086 19.000 0.019 0.000 1.229 160 A HN 0.615 nan 8.150 nan 0.000 0.431 161 I N 1.722 122.371 120.570 0.133 0.000 2.466 161 I HA 0.672 4.842 4.170 0.000 0.000 0.289 161 I C 0.134 176.418 176.117 0.279 0.000 1.026 161 I CA -0.454 60.990 61.300 0.240 0.000 1.078 161 I CB 2.119 40.318 38.000 0.331 0.000 1.249 161 I HN 0.754 nan 8.210 nan 0.000 0.429 162 A N 6.532 129.503 122.820 0.251 0.000 2.486 162 A HA 0.974 5.294 4.320 0.000 0.000 0.300 162 A C -1.163 176.581 177.584 0.267 0.000 1.048 162 A CA -0.415 51.713 52.037 0.152 0.000 0.696 162 A CB 1.535 20.570 19.000 0.057 0.000 1.278 162 A HN 0.698 nan 8.150 nan 0.000 0.405 163 F N -0.244 119.875 119.950 0.281 0.000 2.807 163 F HA 0.797 5.324 4.527 0.000 0.000 0.316 163 F C -0.923 175.024 175.800 0.246 0.000 1.162 163 F CA -0.993 57.163 58.000 0.259 0.000 0.910 163 F CB 1.167 40.365 39.000 0.330 0.000 1.314 163 F HN 0.763 nan 8.300 nan 0.000 0.454 164 K N 0.557 121.261 120.400 0.507 0.000 2.536 164 K HA 0.848 5.168 4.320 0.000 0.000 0.269 164 K C -0.769 175.977 176.600 0.243 0.000 0.965 164 K CA -0.817 55.651 56.287 0.301 0.000 0.860 164 K CB 2.203 34.806 32.500 0.172 0.000 1.423 164 K HN 1.058 nan 8.250 nan 0.000 0.438 165 G N 0.524 109.416 108.800 0.155 0.000 2.695 165 G HA2 0.140 4.100 3.960 0.000 0.000 0.213 165 G HA3 0.140 4.100 3.960 0.000 0.000 0.213 165 G C -0.121 174.829 174.900 0.084 0.000 1.406 165 G CA -0.716 44.434 45.100 0.083 0.000 1.049 165 G HN 0.758 nan 8.290 nan 0.000 0.573 166 N N -1.081 117.654 118.700 0.058 0.000 2.333 166 N HA 0.019 4.759 4.740 0.000 0.000 0.178 166 N C 1.778 177.284 175.510 -0.008 0.000 1.018 166 N CA 0.850 53.919 53.050 0.031 0.000 0.882 166 N CB 0.244 38.745 38.487 0.023 0.000 0.984 166 N HN 0.407 nan 8.380 nan 0.000 0.434 167 K N -0.577 119.806 120.400 -0.028 0.000 2.344 167 K HA 0.103 4.423 4.320 0.000 0.000 0.200 167 K C -0.560 175.866 176.600 -0.290 0.000 1.132 167 K CA 0.137 56.307 56.287 -0.195 0.000 0.935 167 K CB 0.405 32.723 32.500 -0.303 0.000 1.089 167 K HN -0.010 nan 8.250 nan 0.000 0.496 168 Y N 1.672 121.983 120.300 0.018 0.000 2.420 168 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 168 Y C -0.411 175.509 175.900 0.033 0.000 1.094 168 Y CA -0.626 57.487 58.100 0.022 0.000 1.126 168 Y CB 1.695 40.172 38.460 0.029 0.000 1.217 168 Y HN -0.219 nan 8.280 nan 0.000 0.462 169 K N 2.636 123.144 120.400 0.180 0.000 2.259 169 K HA 0.493 4.813 4.320 0.000 0.000 0.249 169 K C -1.757 174.877 176.600 0.058 0.000 0.942 169 K CA -0.865 55.476 56.287 0.091 0.000 0.816 169 K CB 2.282 34.798 32.500 0.026 0.000 1.155 169 K HN 0.562 nan 8.250 nan 0.000 0.428 170 F N 0.864 120.657 119.950 -0.262 0.000 2.493 170 F HA 0.359 4.886 4.527 0.000 0.000 0.329 170 F C -0.748 174.815 175.800 -0.396 0.000 1.126 170 F CA -0.318 57.429 58.000 -0.421 0.000 0.937 170 F CB 1.803 40.274 39.000 -0.881 0.000 1.146 170 F HN 0.377 nan 8.300 nan 0.000 0.442 171 S N 7.459 122.726 115.700 -0.721 0.000 2.496 171 S HA 0.399 4.869 4.470 0.000 0.000 0.221 171 S C -1.715 172.585 174.600 -0.501 0.000 1.260 171 S CA -0.520 57.420 58.200 -0.432 0.000 1.181 171 S CB 0.363 63.441 63.200 -0.203 0.000 1.136 171 S HN 0.712 nan 8.310 nan 0.000 0.467 172 L N 4.582 125.514 121.223 -0.486 0.000 2.265 172 L HA 0.702 5.042 4.340 0.000 0.000 0.288 172 L C -0.232 176.568 176.870 -0.117 0.000 1.058 172 L CA 0.493 55.151 54.840 -0.302 0.000 0.809 172 L CB 0.967 42.946 42.059 -0.134 0.000 1.179 172 L HN 0.574 nan 8.230 nan 0.000 0.429 176 T N -0.703 113.846 114.554 -0.007 0.000 3.129 176 T HA 0.486 4.836 4.350 0.000 0.000 0.251 176 T C 0.857 175.715 174.700 0.265 0.000 1.117 176 T CA 0.945 63.129 62.100 0.139 0.000 1.034 176 T CB -0.266 68.740 68.868 0.229 0.000 0.968 176 T HN 1.973 nan 8.240 nan 0.000 0.526 177 A N 2.016 124.921 122.820 0.141 0.000 2.409 177 A HA 0.525 4.845 4.320 0.000 0.000 0.262 177 A C 1.560 179.238 177.584 0.157 0.000 1.113 177 A CA -0.091 52.033 52.037 0.144 0.000 0.790 177 A CB 0.284 19.340 19.000 0.093 0.000 1.046 177 A HN 0.499 nan 8.150 nan 0.000 0.496 178 S N 2.169 117.981 115.700 0.187 0.000 2.547 178 S HA 0.123 4.593 4.470 0.000 0.000 0.235 178 S C 0.494 175.163 174.600 0.115 0.000 0.980 178 S CA 1.022 59.331 58.200 0.181 0.000 0.941 178 S CB -0.504 62.799 63.200 0.173 0.000 0.763 178 S HN 0.826 nan 8.310 nan 0.000 0.532 179 I N -0.572 120.053 120.570 0.092 0.000 2.882 179 I HA 0.552 4.722 4.170 0.000 0.000 0.298 179 I C -1.407 174.749 176.117 0.064 0.000 1.462 179 I CA -1.036 60.307 61.300 0.072 0.000 1.000 179 I CB 1.659 39.697 38.000 0.063 0.000 1.340 179 I HN 0.129 nan 8.210 nan 0.000 0.462 180 A N 4.998 127.854 122.820 0.060 0.000 2.316 180 A HA 0.437 4.757 4.320 0.000 0.000 0.284 180 A C 0.878 178.485 177.584 0.039 0.000 1.115 180 A CA -0.328 51.742 52.037 0.056 0.000 0.812 180 A CB 1.000 20.039 19.000 0.064 0.000 1.064 180 A HN 0.925 nan 8.150 nan 0.000 0.489 181 R N 1.661 122.178 120.500 0.028 0.000 2.120 181 R HA -0.103 4.237 4.340 0.000 0.000 0.234 181 R C 1.884 178.191 176.300 0.012 0.000 1.123 181 R CA 2.134 58.244 56.100 0.017 0.000 0.975 181 R CB -0.577 29.727 30.300 0.007 0.000 0.866 181 R HN 0.855 nan 8.270 nan 0.000 0.446 182 G N 0.925 109.729 108.800 0.006 0.000 2.480 182 G HA2 -0.339 3.621 3.960 0.000 0.000 0.216 182 G HA3 -0.339 3.621 3.960 0.000 0.000 0.216 182 G C 1.355 176.268 174.900 0.022 0.000 1.200 182 G CA 1.011 46.115 45.100 0.007 0.000 0.782 182 G HN 0.278 nan 8.290 nan 0.000 0.554 183 K N 0.300 120.719 120.400 0.032 0.000 2.442 183 K HA 0.071 4.391 4.320 0.000 0.000 0.199 183 K C 2.092 178.710 176.600 0.030 0.000 1.044 183 K CA 0.719 57.027 56.287 0.036 0.000 0.941 183 K CB -0.272 32.255 32.500 0.046 0.000 0.759 183 K HN 0.502 nan 8.250 nan 0.000 0.472 184 I N -0.506 120.080 120.570 0.026 0.000 2.681 184 I HA -0.121 4.049 4.170 0.000 0.000 0.247 184 I C 1.640 177.768 176.117 0.018 0.000 1.091 184 I CA 0.310 61.623 61.300 0.022 0.000 1.442 184 I CB -0.360 37.652 38.000 0.020 0.000 1.219 184 I HN 0.017 nan 8.210 nan 0.000 0.451 185 L N 0.543 121.775 121.223 0.016 0.000 2.089 185 L HA -0.224 4.116 4.340 0.000 0.000 0.213 185 L C 2.364 179.243 176.870 0.016 0.000 1.079 185 L CA 1.982 56.830 54.840 0.014 0.000 0.758 185 L CB -1.394 40.672 42.059 0.011 0.000 0.891 185 L HN 0.358 nan 8.230 nan 0.000 0.433 186 E N 1.405 121.617 120.200 0.019 0.000 2.070 186 E HA -0.279 4.071 4.350 0.000 0.000 0.197 186 E C 2.005 178.616 176.600 0.019 0.000 1.004 186 E CA 1.576 57.989 56.400 0.021 0.000 0.805 186 E CB -0.201 29.514 29.700 0.025 0.000 0.744 186 E HN 0.613 nan 8.360 nan 0.000 0.451 187 A N 0.486 123.318 122.820 0.019 0.000 2.235 187 A HA 0.054 4.374 4.320 0.000 0.000 0.208 187 A C 1.894 179.487 177.584 0.014 0.000 1.172 187 A CA 0.215 52.263 52.037 0.017 0.000 0.786 187 A CB -0.288 18.723 19.000 0.018 0.000 0.804 187 A HN 0.386 nan 8.150 nan 0.000 0.479 188 L N -1.708 119.524 121.223 0.014 0.000 2.416 188 L HA 0.125 4.465 4.340 0.000 0.000 0.216 188 L C 2.352 179.230 176.870 0.012 0.000 1.098 188 L CA 0.461 55.308 54.840 0.012 0.000 0.840 188 L CB -0.038 42.027 42.059 0.011 0.000 0.981 188 L HN 0.163 nan 8.230 nan 0.000 0.462 189 R N 0.114 120.623 120.500 0.014 0.000 2.048 189 R HA -0.002 4.338 4.340 0.000 0.000 0.224 189 R C 2.011 178.319 176.300 0.013 0.000 1.163 189 R CA 1.028 57.136 56.100 0.014 0.000 0.956 189 R CB -0.645 29.665 30.300 0.017 0.000 0.849 189 R HN 0.204 nan 8.270 nan 0.000 0.435 190 K N 1.358 121.767 120.400 0.015 0.000 2.360 190 K HA -0.181 4.139 4.320 0.000 0.000 0.201 190 K C 0.861 177.468 176.600 0.012 0.000 1.046 190 K CA 1.380 57.675 56.287 0.014 0.000 0.940 190 K CB -0.016 32.493 32.500 0.015 0.000 0.748 190 K HN 0.298 nan 8.250 nan 0.000 0.465 191 K N -0.514 119.893 120.400 0.012 0.000 3.553 191 K HA -0.220 4.100 4.320 0.000 0.000 0.303 191 K C 0.380 176.987 176.600 0.010 0.000 1.327 191 K CA 1.143 57.436 56.287 0.010 0.000 0.983 191 K CB -2.514 29.991 32.500 0.009 0.000 1.275 191 K HN 0.286 nan 8.250 nan 0.000 0.453 192 I N -0.209 120.368 120.570 0.012 0.000 2.916 192 I HA 0.143 4.313 4.170 0.000 0.000 0.190 192 I C 0.378 176.503 176.117 0.013 0.000 1.359 192 I CA -0.271 61.036 61.300 0.012 0.000 0.727 192 I CB -0.059 37.950 38.000 0.014 0.000 1.767 192 I HN -0.042 nan 8.210 nan 0.000 1.029 193 K N 1.773 122.182 120.400 0.014 0.000 2.426 193 K HA 0.483 4.803 4.320 0.000 0.000 0.254 193 K C -0.657 175.954 176.600 0.019 0.000 0.936 193 K CA -0.705 55.591 56.287 0.015 0.000 0.801 193 K CB 1.913 34.421 32.500 0.014 0.000 1.139 193 K HN 0.628 nan 8.250 nan 0.000 0.424 194 I N 0.226 120.808 120.570 0.020 0.000 3.112 194 I HA 0.159 4.329 4.170 0.000 0.000 0.284 194 I C -1.939 174.195 176.117 0.028 0.000 1.227 194 I CA -1.354 59.962 61.300 0.026 0.000 1.369 194 I CB -0.458 37.558 38.000 0.027 0.000 1.376 194 I HN 0.317 nan 8.210 nan 0.000 0.608 195 P HA -0.001 nan 4.420 nan 0.000 0.272 195 P C -0.922 176.400 177.300 0.037 0.000 1.243 195 P CA 0.065 63.188 63.100 0.039 0.000 0.803 195 P CB 0.263 31.992 31.700 0.049 0.000 0.974 196 E N 0.075 120.298 120.200 0.038 0.000 2.301 196 E HA 0.367 4.717 4.350 0.000 0.000 0.275 196 E C 1.245 177.869 176.600 0.040 0.000 1.030 196 E CA -0.045 56.375 56.400 0.034 0.000 0.852 196 E CB 0.198 29.918 29.700 0.032 0.000 1.060 196 E HN 0.767 nan 8.360 nan 0.000 0.401 197 G N 1.767 110.587 108.800 0.033 0.000 2.148 197 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 197 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 197 G C 0.801 175.728 174.900 0.045 0.000 0.981 197 G CA 0.284 45.406 45.100 0.037 0.000 0.670 197 G HN 0.568 nan 8.290 nan 0.000 0.528 198 C N 0.177 119.502 119.300 0.042 0.000 2.735 198 C HA 0.743 5.203 4.460 0.000 0.000 0.271 198 C C 1.547 176.559 174.990 0.037 0.000 1.281 198 C CA 0.991 60.040 59.018 0.051 0.000 1.719 198 C CB -0.821 26.952 27.740 0.054 0.000 2.024 198 C HN 1.308 nan 8.230 nan 0.000 0.566 199 A N -0.048 122.784 122.820 0.019 0.000 2.609 199 A HA 0.726 5.046 4.320 0.000 0.000 0.291 199 A C -0.907 176.670 177.584 -0.012 0.000 1.096 199 A CA -0.236 51.805 52.037 0.007 0.000 0.684 199 A CB 0.811 19.818 19.000 0.011 0.000 1.282 199 A HN 0.481 nan 8.150 nan 0.000 0.412 200 V N -1.254 118.647 119.914 -0.022 0.000 3.019 200 V HA 0.718 4.838 4.120 0.000 0.000 0.317 200 V C 0.148 176.228 176.094 -0.024 0.000 1.094 200 V CA -0.090 62.190 62.300 -0.034 0.000 1.000 200 V CB 1.886 33.676 31.823 -0.055 0.000 1.060 200 V HN 0.927 nan 8.190 nan 0.000 0.443 201 D N -0.299 120.086 120.400 -0.025 0.000 2.350 201 D HA 0.117 4.757 4.640 0.000 0.000 0.213 201 D C 0.947 177.236 176.300 -0.017 0.000 1.031 201 D CA 0.800 54.789 54.000 -0.018 0.000 0.861 201 D CB 0.412 41.202 40.800 -0.016 0.000 0.926 201 D HN 0.909 nan 8.370 nan 0.000 0.520 202 K N -0.975 119.411 120.400 -0.022 0.000 3.326 202 K HA -0.116 4.204 4.320 0.000 0.000 0.304 202 K C -1.384 175.200 176.600 -0.027 0.000 0.729 202 K CA 0.537 56.812 56.287 -0.021 0.000 1.289 202 K CB -1.027 31.463 32.500 -0.016 0.000 1.164 202 K HN 0.172 nan 8.250 nan 0.000 0.672 203 D N -0.908 119.473 120.400 -0.030 0.000 2.467 203 D HA 0.407 5.047 4.640 0.000 0.000 0.245 203 D C 1.011 177.281 176.300 -0.049 0.000 1.038 203 D CA -0.084 53.894 54.000 -0.037 0.000 1.038 203 D CB 0.917 41.698 40.800 -0.031 0.000 1.278 203 D HN 0.096 nan 8.370 nan 0.000 0.564 204 G N -0.525 108.239 108.800 -0.060 0.000 2.479 204 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 204 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 204 G C 0.260 175.114 174.900 -0.077 0.000 1.115 204 G CA 0.453 45.504 45.100 -0.082 0.000 0.757 204 G HN 0.266 nan 8.290 nan 0.000 0.560 205 K N 1.662 122.028 120.400 -0.055 0.000 2.472 205 K HA 0.159 4.479 4.320 0.000 0.000 0.280 205 K C -2.372 174.204 176.600 -0.041 0.000 1.028 205 K CA -1.199 55.061 56.287 -0.045 0.000 1.045 205 K CB 0.582 33.063 32.500 -0.032 0.000 0.902 205 K HN 0.080 nan 8.250 nan 0.000 0.478 206 P HA -0.031 nan 4.420 nan 0.000 0.269 206 P C -0.527 176.763 177.300 -0.017 0.000 1.215 206 P CA -0.076 63.007 63.100 -0.029 0.000 0.780 206 P CB 0.862 32.547 31.700 -0.024 0.000 0.898 207 T N -0.887 113.661 114.554 -0.010 0.000 3.097 207 T HA 0.381 4.731 4.350 0.000 0.000 0.332 207 T C 0.320 175.022 174.700 0.004 0.000 1.269 207 T CA -0.334 61.763 62.100 -0.004 0.000 1.076 207 T CB 0.441 69.306 68.868 -0.005 0.000 1.209 207 T HN 0.418 nan 8.240 nan 0.000 0.474 208 T N 0.384 114.942 114.554 0.007 0.000 3.145 208 T HA 0.261 4.611 4.350 0.000 0.000 0.255 208 T C 0.187 174.893 174.700 0.011 0.000 1.039 208 T CA -0.257 61.850 62.100 0.012 0.000 0.928 208 T CB -0.206 68.670 68.868 0.014 0.000 1.029 208 T HN 0.676 nan 8.240 nan 0.000 0.554 209 D N 1.385 121.789 120.400 0.008 0.000 2.256 209 D HA 0.268 4.908 4.640 0.000 0.000 0.240 209 D C -2.305 174.000 176.300 0.008 0.000 1.062 209 D CA -2.203 51.802 54.000 0.008 0.000 0.832 209 D CB 2.465 43.268 40.800 0.005 0.000 1.135 209 D HN -0.069 nan 8.370 nan 0.000 0.484 210 P HA -0.025 nan 4.420 nan 0.000 0.225 210 P C 0.825 178.129 177.300 0.008 0.000 1.148 210 P CA 1.183 64.289 63.100 0.010 0.000 0.779 210 P CB 0.340 32.047 31.700 0.012 0.000 0.780 211 A N 0.283 123.107 122.820 0.006 0.000 1.844 211 A HA -0.084 4.236 4.320 0.000 0.000 0.212 211 A C 2.042 179.627 177.584 0.002 0.000 1.221 211 A CA 1.124 53.163 52.037 0.004 0.000 0.607 211 A CB -0.842 18.160 19.000 0.003 0.000 0.878 211 A HN 0.029 nan 8.150 nan 0.000 0.451 212 K N 0.295 120.695 120.400 0.000 0.000 2.113 212 K HA -0.131 4.189 4.320 0.000 0.000 0.208 212 K C 2.141 178.739 176.600 -0.003 0.000 1.047 212 K CA 1.276 57.561 56.287 -0.003 0.000 0.928 212 K CB -0.353 32.144 32.500 -0.004 0.000 0.716 212 K HN 0.438 nan 8.250 nan 0.000 0.446 213 A N 1.665 124.485 122.820 0.000 0.000 1.930 213 A HA -0.123 4.197 4.320 0.000 0.000 0.217 213 A C 2.161 179.747 177.584 0.003 0.000 1.175 213 A CA 1.402 53.440 52.037 0.002 0.000 0.627 213 A CB -0.551 18.453 19.000 0.007 0.000 0.815 213 A HN 0.330 nan 8.150 nan 0.000 0.443 214 L N -2.144 119.081 121.223 0.004 0.000 2.275 214 L HA 0.063 4.403 4.340 0.000 0.000 0.215 214 L C 1.507 178.378 176.870 0.000 0.000 1.119 214 L CA 2.059 56.901 54.840 0.004 0.000 0.790 214 L CB -0.706 41.356 42.059 0.004 0.000 0.919 214 L HN 0.348 nan 8.230 nan 0.000 0.443 215 E N 0.330 120.529 120.200 -0.001 0.000 2.452 215 E HA 0.194 4.544 4.350 0.000 0.000 0.197 215 E C 1.421 178.018 176.600 -0.006 0.000 1.022 215 E CA 0.365 56.763 56.400 -0.004 0.000 0.890 215 E CB 0.304 30.001 29.700 -0.004 0.000 0.918 215 E HN 0.671 nan 8.360 nan 0.000 0.496 216 G N 0.708 109.504 108.800 -0.007 0.000 3.227 216 G HA2 0.337 4.297 3.960 0.000 0.000 0.171 216 G HA3 0.337 4.297 3.960 0.000 0.000 0.171 216 G C -0.176 174.719 174.900 -0.008 0.000 1.463 216 G CA 0.194 45.287 45.100 -0.011 0.000 1.016 216 G HN 0.349 nan 8.290 nan 0.000 0.594 217 C N -1.854 117.441 119.300 -0.009 0.000 3.288 217 C HA 0.759 5.219 4.460 0.000 0.000 0.318 217 C C -0.288 174.704 174.990 0.003 0.000 1.356 217 C CA -1.354 57.662 59.018 -0.002 0.000 1.359 217 C CB 0.427 28.164 27.740 -0.004 0.000 1.688 217 C HN 0.627 nan 8.230 nan 0.000 0.467 218 I N 1.835 122.415 120.570 0.017 0.000 2.519 218 I HA 0.344 4.514 4.170 0.000 0.000 0.287 218 I C 0.054 176.193 176.117 0.037 0.000 1.047 218 I CA -0.161 61.158 61.300 0.031 0.000 1.381 218 I CB 0.735 38.762 38.000 0.045 0.000 1.417 218 I HN 0.498 nan 8.210 nan 0.000 0.540 219 L N 7.001 128.251 121.223 0.044 0.000 2.375 219 L HA 0.405 4.745 4.340 0.000 0.000 0.271 219 L C -2.191 174.746 176.870 0.112 0.000 1.107 219 L CA -1.792 53.081 54.840 0.055 0.000 0.806 219 L CB 0.578 42.660 42.059 0.039 0.000 1.146 219 L HN 0.267 nan 8.230 nan 0.000 0.447 220 P HA -0.028 nan 4.420 nan 0.000 0.271 220 P C 0.250 177.666 177.300 0.192 0.000 1.244 220 P CA -0.177 63.047 63.100 0.206 0.000 0.793 220 P CB 0.370 32.212 31.700 0.237 0.000 0.984 221 F N -0.808 119.199 119.950 0.096 0.000 2.335 221 F HA 0.289 4.816 4.527 0.000 0.000 0.296 221 F C 1.182 177.028 175.800 0.077 0.000 1.091 221 F CA 0.841 58.888 58.000 0.078 0.000 1.399 221 F CB -0.721 38.316 39.000 0.061 0.000 1.067 221 F HN 0.232 nan 8.300 nan 0.000 0.520 222 G N 0.340 108.502 108.800 -1.064 0.000 4.975 222 G HA2 0.482 4.442 3.960 0.000 0.000 0.312 222 G HA3 0.482 4.442 3.960 0.000 0.000 0.312 222 G C 0.640 175.301 174.900 -0.398 0.000 1.425 222 G CA -0.083 44.520 45.100 -0.828 0.000 1.076 222 G HN 0.820 nan 8.290 nan 0.000 0.586 223 G N 1.951 110.643 108.800 -0.180 0.000 2.614 223 G HA2 -0.291 3.669 3.960 0.000 0.000 0.303 223 G HA3 -0.291 3.669 3.960 0.000 0.000 0.303 223 G C -0.725 174.025 174.900 -0.249 0.000 1.270 223 G CA 0.438 45.469 45.100 -0.115 0.000 0.988 223 G HN 0.355 nan 8.290 nan 0.000 0.551 224 P HA 0.062 nan 4.420 nan 0.000 0.219 224 P C 1.755 178.951 177.300 -0.174 0.000 1.150 224 P CA 1.835 64.603 63.100 -0.552 0.000 0.814 224 P CB -0.052 31.223 31.700 -0.708 0.000 0.787 225 K N -0.289 119.976 120.400 -0.225 0.000 1.985 225 K HA -0.064 4.256 4.320 0.000 0.000 0.210 225 K C 2.440 178.916 176.600 -0.207 0.000 1.047 225 K CA 1.747 57.922 56.287 -0.186 0.000 0.932 225 K CB -1.342 31.051 32.500 -0.179 0.000 0.716 225 K HN 0.129 nan 8.250 nan 0.000 0.439 226 G N 1.143 109.690 108.800 -0.422 0.000 2.469 226 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 226 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 226 G C 1.470 176.339 174.900 -0.051 0.000 1.150 226 G CA 1.220 45.980 45.100 -0.565 0.000 0.763 226 G HN 0.376 nan 8.290 nan 0.000 0.561 227 Y N 2.043 122.275 120.300 -0.113 0.000 2.128 227 Y HA -0.087 4.463 4.550 0.000 0.000 0.284 227 Y C 2.687 178.592 175.900 0.008 0.000 1.154 227 Y CA 1.625 59.727 58.100 0.004 0.000 1.149 227 Y CB -0.823 37.668 38.460 0.052 0.000 0.976 227 Y HN 0.095 nan 8.280 nan 0.000 0.505 228 G N 0.820 109.385 108.800 -0.391 0.000 2.476 228 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 228 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 228 G C 1.732 176.494 174.900 -0.230 0.000 1.164 228 G CA 1.461 46.302 45.100 -0.432 0.000 0.768 228 G HN 0.494 nan 8.290 nan 0.000 0.560 229 L N 0.687 121.856 121.223 -0.089 0.000 2.056 229 L HA -0.020 4.320 4.340 0.000 0.000 0.207 229 L C 3.420 180.301 176.870 0.018 0.000 1.078 229 L CA 0.965 55.807 54.840 0.004 0.000 0.749 229 L CB -0.447 41.683 42.059 0.118 0.000 0.901 229 L HN 0.293 nan 8.230 nan 0.000 0.433 230 A N -0.101 122.749 122.820 0.049 0.000 1.940 230 A HA -0.220 4.100 4.320 0.000 0.000 0.219 230 A C 2.330 179.909 177.584 -0.009 0.000 1.176 230 A CA 1.636 53.711 52.037 0.063 0.000 0.631 230 A CB -0.689 18.395 19.000 0.140 0.000 0.814 230 A HN 0.395 nan 8.150 nan 0.000 0.446 231 L N -1.020 120.137 121.223 -0.110 0.000 2.044 231 L HA -0.114 4.226 4.340 0.000 0.000 0.205 231 L C 2.960 179.778 176.870 -0.086 0.000 1.075 231 L CA 1.263 56.027 54.840 -0.127 0.000 0.747 231 L CB -0.501 41.381 42.059 -0.296 0.000 0.903 231 L HN 0.436 nan 8.230 nan 0.000 0.435 232 A N 0.166 122.930 122.820 -0.094 0.000 1.940 232 A HA -0.237 4.083 4.320 0.000 0.000 0.219 232 A C 2.085 179.645 177.584 -0.041 0.000 1.176 232 A CA 1.743 53.743 52.037 -0.062 0.000 0.631 232 A CB -0.670 18.297 19.000 -0.056 0.000 0.814 232 A HN 0.488 nan 8.150 nan 0.000 0.446 233 I N -0.673 119.878 120.570 -0.031 0.000 2.286 233 I HA -0.118 4.052 4.170 0.000 0.000 0.245 233 I C 1.533 177.630 176.117 -0.034 0.000 1.104 233 I CA 0.571 61.855 61.300 -0.027 0.000 1.397 233 I CB -0.320 37.673 38.000 -0.011 0.000 1.072 233 I HN 0.439 nan 8.210 nan 0.000 0.417 237 S N 0.846 116.506 115.700 -0.067 0.000 2.507 237 S HA 0.062 4.532 4.470 0.000 0.000 0.235 237 S C 1.412 175.960 174.600 -0.087 0.000 0.988 237 S CA 1.288 59.431 58.200 -0.095 0.000 0.944 237 S CB 0.047 63.183 63.200 -0.107 0.000 0.762 237 S HN 0.468 nan 8.310 nan 0.000 0.526 238 A N 0.826 123.610 122.820 -0.061 0.000 2.538 238 A HA 0.380 4.700 4.320 0.000 0.000 0.269 238 A C 1.392 178.955 177.584 -0.035 0.000 1.231 238 A CA -0.416 51.592 52.037 -0.049 0.000 0.948 238 A CB -0.477 18.498 19.000 -0.042 0.000 1.110 238 A HN 0.587 nan 8.150 nan 0.000 0.529 239 I N -3.514 117.036 120.570 -0.033 0.000 3.176 239 I HA 0.078 4.248 4.170 0.000 0.000 0.275 239 I C 1.359 177.467 176.117 -0.014 0.000 1.298 239 I CA 1.170 62.457 61.300 -0.022 0.000 1.445 239 I CB -0.176 37.812 38.000 -0.020 0.000 1.075 239 I HN 0.130 nan 8.210 nan 0.000 0.482 240 G N 0.980 109.771 108.800 -0.014 0.000 3.042 240 G HA2 0.355 4.316 3.960 0.000 0.000 0.212 240 G HA3 0.355 4.316 3.960 0.000 0.000 0.212 240 G C 1.099 175.996 174.900 -0.005 0.000 1.166 240 G CA 0.319 45.417 45.100 -0.004 0.000 0.767 240 G HN 0.765 nan 8.290 nan 0.000 0.546 241 G N -1.227 107.566 108.800 -0.011 0.000 2.145 241 G HA2 0.232 4.192 3.960 0.000 0.000 0.176 241 G HA3 0.232 4.192 3.960 0.000 0.000 0.176 241 G C 0.398 175.289 174.900 -0.015 0.000 1.013 241 G CA 0.060 45.154 45.100 -0.011 0.000 0.689 241 G HN 1.053 nan 8.290 nan 0.000 0.506 242 A N -0.521 122.286 122.820 -0.022 0.000 2.250 242 A HA 0.803 5.123 4.320 0.000 0.000 0.283 242 A C 0.649 178.218 177.584 -0.026 0.000 1.206 242 A CA -0.256 51.764 52.037 -0.028 0.000 0.840 242 A CB 0.538 19.512 19.000 -0.043 0.000 1.220 242 A HN 0.276 nan 8.150 nan 0.000 0.505 243 E N -1.088 119.095 120.200 -0.028 0.000 2.322 243 E HA 0.475 4.825 4.350 0.000 0.000 0.257 243 E C -0.016 176.568 176.600 -0.026 0.000 1.155 243 E CA -0.187 56.199 56.400 -0.024 0.000 0.936 243 E CB 1.187 30.874 29.700 -0.022 0.000 1.130 243 E HN 0.780 nan 8.360 nan 0.000 0.465 244 V N -3.826 116.077 119.914 -0.019 0.000 3.167 244 V HA 0.859 4.979 4.120 0.000 0.000 0.310 244 V C 0.676 176.765 176.094 -0.009 0.000 1.207 244 V CA -0.087 62.203 62.300 -0.016 0.000 1.059 244 V CB 0.921 32.736 31.823 -0.014 0.000 1.079 244 V HN 0.856 nan 8.190 nan 0.000 0.446 245 G N 1.965 110.764 108.800 -0.002 0.000 2.634 245 G HA2 -0.329 3.631 3.960 0.000 0.000 0.309 245 G HA3 -0.329 3.631 3.960 0.000 0.000 0.309 245 G C 1.018 175.919 174.900 0.001 0.000 1.265 245 G CA 1.693 46.796 45.100 0.006 0.000 0.998 245 G HN 2.447 nan 8.290 nan 0.000 0.551 246 T N -1.237 113.318 114.554 0.002 0.000 3.113 246 T HA 0.221 4.571 4.350 0.000 0.000 0.256 246 T C 1.800 176.496 174.700 -0.007 0.000 1.131 246 T CA 1.573 63.672 62.100 -0.002 0.000 1.074 246 T CB 0.114 68.982 68.868 -0.001 0.000 0.944 246 T HN 0.451 nan 8.240 nan 0.000 0.516 247 K N 1.336 121.731 120.400 -0.008 0.000 2.432 247 K HA 0.191 4.511 4.320 0.000 0.000 0.196 247 K C 0.488 177.079 176.600 -0.016 0.000 1.038 247 K CA 0.071 56.351 56.287 -0.012 0.000 0.986 247 K CB -0.265 32.228 32.500 -0.011 0.000 0.782 247 K HN 0.341 nan 8.250 nan 0.000 0.485 248 V N 2.788 122.691 119.914 -0.018 0.000 2.446 248 V HA 0.010 4.130 4.120 0.000 0.000 0.276 248 V C 0.266 176.345 176.094 -0.024 0.000 1.030 248 V CA 0.179 62.464 62.300 -0.025 0.000 1.033 248 V CB 0.234 32.040 31.823 -0.028 0.000 0.993 248 V HN 0.061 nan 8.190 nan 0.000 0.477 249 K N 2.457 122.840 120.400 -0.029 0.000 2.444 249 K HA 0.736 5.056 4.320 0.000 0.000 0.252 249 K C 0.627 177.205 176.600 -0.037 0.000 0.993 249 K CA 0.058 56.327 56.287 -0.029 0.000 0.847 249 K CB 1.816 34.300 32.500 -0.026 0.000 1.340 249 K HN 0.757 nan 8.250 nan 0.000 0.446 250 G N 0.407 109.182 108.800 -0.040 0.000 2.198 250 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 250 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 250 G C 0.593 175.457 174.900 -0.061 0.000 1.025 250 G CA 1.171 46.240 45.100 -0.052 0.000 0.769 250 G HN 0.677 nan 8.290 nan 0.000 0.507 251 T N -4.480 110.042 114.554 -0.053 0.000 3.031 251 T HA 0.551 4.901 4.350 0.000 0.000 0.254 251 T C 2.325 176.966 174.700 -0.098 0.000 1.060 251 T CA 1.427 63.498 62.100 -0.048 0.000 1.135 251 T CB 0.194 69.053 68.868 -0.016 0.000 0.896 251 T HN 1.218 nan 8.240 nan 0.000 0.472 252 A N 1.375 124.145 122.820 -0.084 0.000 1.993 252 A HA 0.367 4.687 4.320 0.000 0.000 0.207 252 A C 1.174 178.711 177.584 -0.078 0.000 1.224 252 A CA -0.146 51.833 52.037 -0.096 0.000 0.749 252 A CB -0.339 18.620 19.000 -0.069 0.000 0.884 252 A HN 0.417 nan 8.150 nan 0.000 0.467 253 N N 0.959 119.621 118.700 -0.064 0.000 2.401 253 N HA 0.279 5.019 4.740 0.000 0.000 0.255 253 N C -2.187 173.282 175.510 -0.068 0.000 1.110 253 N CA -2.006 51.011 53.050 -0.055 0.000 0.949 253 N CB 1.248 39.710 38.487 -0.042 0.000 1.110 253 N HN -0.021 nan 8.380 nan 0.000 0.490 254 P HA -0.045 nan 4.420 nan 0.000 0.223 254 P C 0.088 177.346 177.300 -0.070 0.000 1.151 254 P CA 1.091 64.140 63.100 -0.086 0.000 0.787 254 P CB 0.324 31.977 31.700 -0.078 0.000 0.788 255 E N -0.435 119.733 120.200 -0.052 0.000 2.435 255 E HA 0.008 4.358 4.350 0.000 0.000 0.195 255 E C 0.222 176.800 176.600 -0.037 0.000 1.029 255 E CA 0.343 56.719 56.400 -0.040 0.000 0.865 255 E CB 0.005 29.686 29.700 -0.031 0.000 0.833 255 E HN 0.481 nan 8.360 nan 0.000 0.510 256 E N 1.323 121.498 120.200 -0.042 0.000 2.191 256 E HA 0.296 4.646 4.350 0.000 0.000 0.274 256 E C -0.477 176.096 176.600 -0.044 0.000 0.948 256 E CA -0.625 55.752 56.400 -0.038 0.000 0.802 256 E CB 1.511 31.191 29.700 -0.035 0.000 1.137 256 E HN -0.019 nan 8.360 nan 0.000 0.397 257 R N 0.900 121.378 120.500 -0.037 0.000 2.590 257 R HA 0.076 4.416 4.340 0.000 0.000 0.274 257 R C -0.174 176.102 176.300 -0.040 0.000 1.061 257 R CA -0.326 55.752 56.100 -0.038 0.000 1.081 257 R CB 0.502 30.785 30.300 -0.028 0.000 0.984 257 R HN 0.466 nan 8.270 nan 0.000 0.448 258 C N 2.819 122.092 119.300 -0.045 0.000 2.585 258 C HA 0.139 4.599 4.460 0.000 0.000 0.406 258 C C 1.746 176.713 174.990 -0.039 0.000 1.312 258 C CA 0.114 59.104 59.018 -0.046 0.000 1.924 258 C CB -0.293 27.416 27.740 -0.053 0.000 2.578 258 C HN 0.914 nan 8.230 nan 0.000 0.580 259 T N 1.211 115.740 114.554 -0.041 0.000 3.091 259 T HA 0.177 4.527 4.350 0.000 0.000 0.277 259 T C 0.292 174.964 174.700 -0.047 0.000 0.996 259 T CA -0.420 61.658 62.100 -0.037 0.000 0.897 259 T CB -0.185 68.666 68.868 -0.030 0.000 1.109 259 T HN 0.866 nan 8.240 nan 0.000 0.534 260 K N 0.869 121.231 120.400 -0.062 0.000 2.234 260 K HA 0.546 4.866 4.320 0.000 0.000 0.251 260 K C 0.410 176.954 176.600 -0.093 0.000 1.011 260 K CA -0.344 55.892 56.287 -0.086 0.000 0.889 260 K CB 0.087 32.515 32.500 -0.120 0.000 1.011 260 K HN 0.177 nan 8.250 nan 0.000 0.505 261 G N 0.375 109.107 108.800 -0.114 0.000 2.563 261 G HA2 0.419 4.379 3.960 0.000 0.000 0.302 261 G HA3 0.419 4.379 3.960 0.000 0.000 0.302 261 G C -1.638 173.158 174.900 -0.174 0.000 1.301 261 G CA -0.766 44.268 45.100 -0.111 0.000 0.965 261 G HN 0.637 nan 8.290 nan 0.000 0.480 262 D N 0.246 120.541 120.400 -0.176 0.000 2.457 262 D HA 0.464 5.104 4.640 0.000 0.000 0.240 262 D C -0.756 175.343 176.300 -0.335 0.000 1.041 262 D CA -0.282 53.530 54.000 -0.313 0.000 0.861 262 D CB 2.815 43.406 40.800 -0.349 0.000 1.394 262 D HN 0.183 nan 8.370 nan 0.000 0.473 263 L N 1.794 122.749 121.223 -0.447 0.000 2.356 263 L HA 0.466 4.806 4.340 0.000 0.000 0.277 263 L C -1.309 175.259 176.870 -0.504 0.000 0.996 263 L CA -0.767 53.881 54.840 -0.320 0.000 0.822 263 L CB 0.922 42.887 42.059 -0.156 0.000 1.256 263 L HN 0.249 nan 8.230 nan 0.000 0.413 264 F N 5.195 125.154 119.950 0.015 0.000 2.402 264 F HA 0.511 5.038 4.527 0.000 0.000 0.355 264 F C 0.066 175.874 175.800 0.013 0.000 1.123 264 F CA -0.480 57.529 58.000 0.015 0.000 1.021 264 F CB 1.342 40.344 39.000 0.004 0.000 1.160 264 F HN 0.173 nan 8.300 nan 0.000 0.451 265 I N 3.006 123.671 120.570 0.158 0.000 2.441 265 I HA 0.717 4.887 4.170 0.000 0.000 0.295 265 I C -0.357 175.817 176.117 0.095 0.000 0.994 265 I CA -0.768 60.591 61.300 0.097 0.000 1.144 265 I CB 1.875 39.906 38.000 0.051 0.000 1.314 265 I HN 0.682 nan 8.210 nan 0.000 0.445 266 A N 7.444 130.302 122.820 0.062 0.000 2.343 266 A HA 0.863 5.183 4.320 0.000 0.000 0.316 266 A C -0.799 176.793 177.584 0.013 0.000 1.104 266 A CA -0.449 51.613 52.037 0.041 0.000 0.768 266 A CB 0.779 19.799 19.000 0.033 0.000 1.213 266 A HN 0.648 nan 8.150 nan 0.000 0.456 267 I N 2.254 122.825 120.570 0.000 0.000 2.406 267 I HA 0.287 4.457 4.170 0.000 0.000 0.290 267 I C -0.406 175.710 176.117 -0.002 0.000 0.999 267 I CA -0.770 60.529 61.300 -0.002 0.000 1.124 267 I CB 2.044 39.998 38.000 -0.075 0.000 1.289 267 I HN 0.624 nan 8.210 nan 0.000 0.441 268 N N 8.180 126.934 118.700 0.090 0.000 2.457 268 N HA 0.339 5.079 4.740 0.000 0.000 0.250 268 N C -2.047 173.609 175.510 0.243 0.000 0.982 268 N CA -2.403 50.710 53.050 0.106 0.000 0.941 268 N CB 1.732 40.272 38.487 0.089 0.000 1.120 268 N HN 0.194 nan 8.380 nan 0.000 0.505 269 P HA -0.102 nan 4.420 nan 0.000 0.219 269 P C 0.604 178.007 177.300 0.172 0.000 1.146 269 P CA 1.127 64.255 63.100 0.048 0.000 0.808 269 P CB 0.401 31.917 31.700 -0.307 0.000 0.779 270 E N -1.417 118.874 120.200 0.151 0.000 2.147 270 E HA -0.199 4.151 4.350 0.000 0.000 0.199 270 E C 1.077 177.644 176.600 -0.055 0.000 1.005 270 E CA 1.114 57.547 56.400 0.055 0.000 0.810 270 E CB -0.537 29.189 29.700 0.043 0.000 0.736 270 E HN 0.329 nan 8.360 nan 0.000 0.460 271 F N -0.927 118.922 119.950 -0.169 0.000 2.797 271 F HA 0.167 4.694 4.527 0.000 0.000 0.302 271 F C 0.362 175.762 175.800 -0.667 0.000 1.130 271 F CA 0.244 57.996 58.000 -0.412 0.000 1.387 271 F CB 0.192 38.867 39.000 -0.541 0.000 1.107 271 F HN -0.156 nan 8.300 nan 0.000 0.577 275 K N -0.217 120.248 120.400 0.108 0.000 1.978 275 K HA -0.105 4.215 4.320 0.000 0.000 0.214 275 K C 2.035 178.738 176.600 0.172 0.000 1.049 275 K CA 1.937 58.310 56.287 0.143 0.000 0.939 275 K CB -0.051 32.506 32.500 0.095 0.000 0.721 275 K HN 0.451 nan 8.250 nan 0.000 0.441 276 E N 0.763 121.029 120.200 0.109 0.000 2.110 276 E HA -0.189 4.161 4.350 0.000 0.000 0.193 276 E C 1.997 178.651 176.600 0.091 0.000 0.988 276 E CA 1.348 57.801 56.400 0.089 0.000 0.804 276 E CB -0.134 29.599 29.700 0.055 0.000 0.745 276 E HN 0.408 nan 8.360 nan 0.000 0.458 277 E N 0.401 120.662 120.200 0.101 0.000 2.072 277 E HA -0.121 4.229 4.350 0.000 0.000 0.191 277 E C 1.730 178.395 176.600 0.108 0.000 0.985 277 E CA 0.659 57.112 56.400 0.088 0.000 0.801 277 E CB -0.392 29.360 29.700 0.086 0.000 0.750 277 E HN 0.209 nan 8.360 nan 0.000 0.452 278 F N 1.736 121.697 119.950 0.019 0.000 2.102 278 F HA -0.172 4.355 4.527 0.000 0.000 0.298 278 F C 1.750 177.561 175.800 0.019 0.000 1.105 278 F CA 1.568 59.568 58.000 0.001 0.000 1.239 278 F CB -0.025 38.977 39.000 0.002 0.000 0.991 278 F HN -0.169 nan 8.300 nan 0.000 0.474 279 K N 0.088 120.504 120.400 0.026 0.000 2.032 279 K HA -0.201 4.119 4.320 0.000 0.000 0.209 279 K C 2.170 178.721 176.600 -0.081 0.000 1.048 279 K CA 2.002 58.264 56.287 -0.042 0.000 0.927 279 K CB -0.276 32.274 32.500 0.083 0.000 0.712 279 K HN 0.269 nan 8.250 nan 0.000 0.441 280 R N 0.736 121.217 120.500 -0.032 0.000 2.127 280 R HA -0.145 4.195 4.340 0.000 0.000 0.238 280 R C 2.235 178.495 176.300 -0.066 0.000 1.134 280 R CA 1.218 57.304 56.100 -0.025 0.000 0.975 280 R CB -0.181 30.119 30.300 0.001 0.000 0.865 280 R HN 0.008 nan 8.270 nan 0.000 0.447 281 K N 0.658 120.981 120.400 -0.128 0.000 2.025 281 K HA -0.059 4.261 4.320 0.000 0.000 0.207 281 K C 1.949 178.423 176.600 -0.210 0.000 1.049 281 K CA 0.901 57.094 56.287 -0.157 0.000 0.933 281 K CB -0.249 32.153 32.500 -0.164 0.000 0.714 281 K HN -0.085 nan 8.250 nan 0.000 0.438 282 V N 1.649 121.349 119.914 -0.356 0.000 2.332 282 V HA -0.288 3.832 4.120 0.000 0.000 0.248 282 V C 1.639 177.693 176.094 -0.067 0.000 1.055 282 V CA 2.223 64.376 62.300 -0.244 0.000 1.038 282 V CB -0.506 31.153 31.823 -0.273 0.000 0.651 282 V HN 0.377 nan 8.190 nan 0.000 0.450 283 D N -0.664 119.729 120.400 -0.013 0.000 2.144 283 D HA -0.166 4.474 4.640 0.000 0.000 0.199 283 D C 2.170 178.476 176.300 0.011 0.000 0.984 283 D CA 1.398 55.466 54.000 0.113 0.000 0.834 283 D CB -0.106 40.796 40.800 0.169 0.000 0.955 283 D HN 0.622 nan 8.370 nan 0.000 0.465 284 E N 0.185 120.369 120.200 -0.026 0.000 2.023 284 E HA -0.195 4.155 4.350 0.000 0.000 0.196 284 E C 2.196 178.748 176.600 -0.080 0.000 1.003 284 E CA 0.702 57.077 56.400 -0.041 0.000 0.809 284 E CB -0.161 29.516 29.700 -0.039 0.000 0.755 284 E HN 0.092 nan 8.360 nan 0.000 0.449 285 L N 1.091 122.260 121.223 -0.090 0.000 1.990 285 L HA -0.204 4.136 4.340 0.000 0.000 0.213 285 L C 2.265 179.056 176.870 -0.132 0.000 1.072 285 L CA 1.765 56.549 54.840 -0.092 0.000 0.755 285 L CB -0.508 41.502 42.059 -0.083 0.000 0.889 285 L HN 0.260 nan 8.230 nan 0.000 0.432 286 L N -0.795 120.311 121.223 -0.194 0.000 2.217 286 L HA -0.153 4.187 4.340 0.000 0.000 0.211 286 L C 2.167 178.682 176.870 -0.591 0.000 1.107 286 L CA 1.330 55.962 54.840 -0.346 0.000 0.783 286 L CB -0.616 41.221 42.059 -0.370 0.000 0.919 286 L HN 0.405 nan 8.230 nan 0.000 0.442 287 D N 0.095 120.168 120.400 -0.545 0.000 2.123 287 D HA -0.241 4.399 4.640 0.000 0.000 0.200 287 D C 2.122 178.317 176.300 -0.175 0.000 0.976 287 D CA 1.018 54.789 54.000 -0.382 0.000 0.831 287 D CB 0.238 40.980 40.800 -0.096 0.000 0.974 287 D HN 0.258 nan 8.370 nan 0.000 0.469 288 E N -0.190 119.933 120.200 -0.128 0.000 2.051 288 E HA -0.177 4.173 4.350 0.000 0.000 0.192 288 E C 2.088 178.646 176.600 -0.070 0.000 0.991 288 E CA 0.846 57.201 56.400 -0.074 0.000 0.799 288 E CB -0.020 29.646 29.700 -0.057 0.000 0.748 288 E HN 0.282 nan 8.360 nan 0.000 0.449 289 I N 1.306 121.822 120.570 -0.090 0.000 2.099 289 I HA -0.263 3.907 4.170 0.000 0.000 0.239 289 I C 2.518 178.602 176.117 -0.057 0.000 1.066 289 I CA 1.329 62.592 61.300 -0.062 0.000 1.324 289 I CB -0.939 37.029 38.000 -0.053 0.000 1.037 289 I HN 0.169 nan 8.210 nan 0.000 0.401 290 K N 0.990 121.332 120.400 -0.097 0.000 2.152 290 K HA -0.168 4.152 4.320 0.000 0.000 0.206 290 K C 1.248 177.841 176.600 -0.012 0.000 1.048 290 K CA 1.396 57.651 56.287 -0.053 0.000 0.933 290 K CB -0.367 32.085 32.500 -0.080 0.000 0.721 290 K HN 0.454 nan 8.250 nan 0.000 0.447 291 N N 0.084 118.772 118.700 -0.021 0.000 2.203 291 N HA -0.025 4.715 4.740 0.000 0.000 0.207 291 N C -0.189 175.321 175.510 -0.000 0.000 1.130 291 N CA -0.243 52.808 53.050 0.002 0.000 0.861 291 N CB 0.670 39.163 38.487 0.009 0.000 1.005 291 N HN 0.085 nan 8.380 nan 0.000 0.507 292 S N 0.736 116.431 115.700 -0.008 0.000 2.596 292 S HA 0.039 4.509 4.470 0.000 0.000 0.260 292 S C 0.218 174.820 174.600 0.003 0.000 1.336 292 S CA -0.771 57.425 58.200 -0.006 0.000 0.993 292 S CB 0.472 63.664 63.200 -0.013 0.000 0.923 292 S HN 0.248 nan 8.310 nan 0.000 0.567 293 E N 0.721 120.922 120.200 0.003 0.000 2.316 293 E HA 0.431 4.782 4.350 0.000 0.000 0.275 293 E C -2.499 174.108 176.600 0.012 0.000 1.029 293 E CA -1.747 54.659 56.400 0.010 0.000 0.871 293 E CB -0.503 29.201 29.700 0.007 0.000 1.022 293 E HN 0.428 nan 8.360 nan 0.000 0.418 294 P HA 0.144 nan 4.420 nan 0.000 0.276 294 P C -0.248 177.082 177.300 0.049 0.000 1.261 294 P CA -0.453 62.677 63.100 0.051 0.000 0.800 294 P CB 1.112 32.862 31.700 0.084 0.000 1.066 295 A N 0.221 123.082 122.820 0.068 0.000 1.942 295 A HA 0.045 4.365 4.320 0.000 0.000 0.209 295 A C 1.207 178.871 177.584 0.134 0.000 1.214 295 A CA 1.330 53.397 52.037 0.050 0.000 0.686 295 A CB -0.282 18.667 19.000 -0.085 0.000 0.871 295 A HN 0.755 nan 8.150 nan 0.000 0.460 296 E N -3.574 116.780 120.200 0.257 0.000 3.323 296 E HA 0.163 4.513 4.350 0.000 0.000 0.269 296 E C 1.148 177.832 176.600 0.141 0.000 1.177 296 E CA 0.215 56.734 56.400 0.199 0.000 1.790 296 E CB -0.466 29.369 29.700 0.224 0.000 2.303 296 E HN 0.198 nan 8.360 nan 0.000 0.920 297 G N 0.811 109.664 108.800 0.088 0.000 3.609 297 G HA2 0.392 4.352 3.960 0.000 0.000 0.280 297 G HA3 0.392 4.352 3.960 0.000 0.000 0.280 297 G C -0.784 174.007 174.900 -0.181 0.000 1.155 297 G CA -0.325 44.728 45.100 -0.078 0.000 0.876 297 G HN -0.006 nan 8.290 nan 0.000 0.535 298 F N 0.220 120.176 119.950 0.009 0.000 2.422 298 F HA 0.478 5.005 4.527 0.000 0.000 0.333 298 F C 0.509 176.314 175.800 0.009 0.000 1.095 298 F CA -0.931 57.075 58.000 0.010 0.000 1.038 298 F CB 1.896 40.903 39.000 0.011 0.000 1.156 298 F HN -0.027 nan 8.300 nan 0.000 0.483 299 E N 2.984 123.297 120.200 0.187 0.000 2.195 299 E HA 0.465 4.815 4.350 0.000 0.000 0.271 299 E C -1.090 175.592 176.600 0.137 0.000 0.923 299 E CA -0.699 55.774 56.400 0.123 0.000 0.790 299 E CB 1.308 31.047 29.700 0.064 0.000 1.155 299 E HN 0.521 nan 8.360 nan 0.000 0.402 300 I N 5.300 125.925 120.570 0.093 0.000 2.352 300 I HA 0.177 4.348 4.170 0.000 0.000 0.290 300 I C -0.308 175.841 176.117 0.052 0.000 1.036 300 I CA -0.203 61.138 61.300 0.068 0.000 1.336 300 I CB 0.462 38.485 38.000 0.039 0.000 1.407 300 I HN 0.340 nan 8.210 nan 0.000 0.497 301 L N 6.627 127.879 121.223 0.049 0.000 2.346 301 L HA 0.528 4.868 4.340 0.000 0.000 0.274 301 L C -0.274 176.606 176.870 0.016 0.000 1.007 301 L CA -1.113 53.746 54.840 0.031 0.000 0.818 301 L CB 1.872 43.947 42.059 0.026 0.000 1.284 301 L HN 0.349 nan 8.230 nan 0.000 0.424 302 I N 2.469 123.044 120.570 0.007 0.000 2.575 302 I HA 0.226 4.396 4.170 0.000 0.000 0.285 302 I C -2.016 174.037 176.117 -0.106 0.000 1.085 302 I CA -2.639 58.652 61.300 -0.015 0.000 1.403 302 I CB 0.215 38.225 38.000 0.015 0.000 1.409 302 I HN 0.219 nan 8.210 nan 0.000 0.557 303 P HA 0.142 nan 4.420 nan 0.000 0.262 303 P C 0.828 177.902 177.300 -0.377 0.000 1.182 303 P CA 0.846 63.744 63.100 -0.337 0.000 0.761 303 P CB 0.480 31.826 31.700 -0.591 0.000 0.795 304 G N 2.517 111.184 108.800 -0.222 0.000 2.195 304 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 304 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 304 G C 1.030 175.863 174.900 -0.112 0.000 0.990 304 G CA 0.294 45.293 45.100 -0.168 0.000 0.639 304 G HN 0.539 nan 8.290 nan 0.000 0.514 305 E N -0.001 120.143 120.200 -0.093 0.000 2.112 305 E HA 0.181 4.531 4.350 0.000 0.000 0.190 305 E C 2.520 179.086 176.600 -0.056 0.000 0.979 305 E CA 0.754 57.121 56.400 -0.055 0.000 0.814 305 E CB -0.092 29.593 29.700 -0.026 0.000 0.762 305 E HN 0.640 nan 8.360 nan 0.000 0.460 306 I N 1.107 121.640 120.570 -0.061 0.000 2.226 306 I HA -0.254 3.916 4.170 0.000 0.000 0.245 306 I C 1.906 177.955 176.117 -0.114 0.000 1.100 306 I CA 1.258 62.516 61.300 -0.069 0.000 1.374 306 I CB -0.077 37.890 38.000 -0.056 0.000 1.057 306 I HN 0.069 nan 8.210 nan 0.000 0.413 307 E N 0.430 120.543 120.200 -0.144 0.000 2.150 307 E HA -0.241 4.109 4.350 0.000 0.000 0.193 307 E C 1.983 178.492 176.600 -0.152 0.000 0.985 307 E CA 0.946 57.215 56.400 -0.217 0.000 0.814 307 E CB -0.140 29.419 29.700 -0.236 0.000 0.752 307 E HN 0.467 nan 8.360 nan 0.000 0.466 308 E N 0.920 121.057 120.200 -0.104 0.000 2.072 308 E HA -0.173 4.177 4.350 0.000 0.000 0.191 308 E C 1.952 178.511 176.600 -0.067 0.000 0.985 308 E CA 0.890 57.244 56.400 -0.076 0.000 0.801 308 E CB 0.101 29.767 29.700 -0.057 0.000 0.750 308 E HN 0.097 nan 8.360 nan 0.000 0.452 309 R N 0.253 120.715 120.500 -0.064 0.000 2.081 309 R HA -0.091 4.249 4.340 0.000 0.000 0.235 309 R C 2.234 178.497 176.300 -0.061 0.000 1.131 309 R CA 1.431 57.500 56.100 -0.052 0.000 0.960 309 R CB -0.259 30.015 30.300 -0.043 0.000 0.856 309 R HN 0.215 nan 8.270 nan 0.000 0.436 310 N N 1.150 119.796 118.700 -0.090 0.000 2.069 310 N HA -0.147 4.593 4.740 0.000 0.000 0.191 310 N C 0.876 176.334 175.510 -0.088 0.000 1.031 310 N CA 0.944 53.932 53.050 -0.103 0.000 0.852 310 N CB -0.203 38.185 38.487 -0.165 0.000 1.018 310 N HN 0.182 nan 8.380 nan 0.000 0.423 314 R N 1.430 121.942 120.500 0.019 0.000 2.432 314 R HA 0.135 4.475 4.340 0.000 0.000 0.260 314 R C 1.541 177.895 176.300 0.089 0.000 0.935 314 R CA 0.216 56.356 56.100 0.067 0.000 1.080 314 R CB 0.478 30.811 30.300 0.054 0.000 1.155 314 R HN 0.184 nan 8.270 nan 0.000 0.531 315 K N 0.493 120.921 120.400 0.048 0.000 2.152 315 K HA -0.154 4.166 4.320 0.000 0.000 0.206 315 K C 0.491 177.125 176.600 0.056 0.000 1.048 315 K CA 1.624 57.939 56.287 0.046 0.000 0.933 315 K CB 0.093 32.606 32.500 0.022 0.000 0.721 315 K HN -0.022 nan 8.250 nan 0.000 0.447 316 D N 1.027 121.457 120.400 0.049 0.000 2.328 316 D HA 0.167 4.807 4.640 0.000 0.000 0.221 316 D C 0.361 176.677 176.300 0.028 0.000 1.072 316 D CA 0.899 54.918 54.000 0.032 0.000 0.850 316 D CB 0.811 41.621 40.800 0.017 0.000 0.922 316 D HN 0.523 nan 8.370 nan 0.000 0.516 317 G N 0.747 109.590 108.800 0.071 0.000 2.406 317 G HA2 0.169 4.129 3.960 0.000 0.000 0.680 317 G HA3 0.169 4.129 3.960 0.000 0.000 0.680 317 G C -1.074 173.889 174.900 0.104 0.000 1.338 317 G CA -0.779 44.328 45.100 0.010 0.000 0.941 317 G HN 0.102 nan 8.290 nan 0.000 0.633 318 F N -1.756 118.198 119.950 0.006 0.000 2.662 318 F HA 0.893 5.420 4.527 0.000 0.000 0.312 318 F C -0.437 175.371 175.800 0.013 0.000 1.113 318 F CA -1.606 56.398 58.000 0.006 0.000 0.951 318 F CB 1.589 40.591 39.000 0.004 0.000 1.344 318 F HN 0.566 nan 8.300 nan 0.000 0.462 319 E N 2.193 122.526 120.200 0.221 0.000 2.290 319 E HA 0.434 4.784 4.350 0.000 0.000 0.277 319 E C -0.542 176.179 176.600 0.202 0.000 1.035 319 E CA -0.124 56.350 56.400 0.124 0.000 0.873 319 E CB 0.619 30.379 29.700 0.101 0.000 1.029 319 E HN 0.668 nan 8.360 nan 0.000 0.419 320 I N -0.220 120.411 120.570 0.102 0.000 2.797 320 I HA 0.598 4.768 4.170 0.000 0.000 0.307 320 I C -0.373 175.800 176.117 0.094 0.000 1.033 320 I CA -1.332 60.050 61.300 0.137 0.000 1.071 320 I CB 1.976 40.061 38.000 0.141 0.000 1.255 320 I HN 0.342 nan 8.210 nan 0.000 0.445 321 D N 2.495 122.956 120.400 0.102 0.000 2.348 321 D HA 0.213 4.853 4.640 0.000 0.000 0.249 321 D C 0.695 177.055 176.300 0.100 0.000 1.110 321 D CA -0.680 53.368 54.000 0.080 0.000 0.967 321 D CB 1.385 42.228 40.800 0.071 0.000 1.139 321 D HN 0.629 nan 8.370 nan 0.000 0.466 322 K N 0.813 121.260 120.400 0.077 0.000 2.026 322 K HA -0.242 4.078 4.320 0.000 0.000 0.208 322 K C 1.649 178.338 176.600 0.149 0.000 1.048 322 K CA 1.727 58.077 56.287 0.105 0.000 0.929 322 K CB -0.694 31.840 32.500 0.056 0.000 0.713 322 K HN 0.556 nan 8.250 nan 0.000 0.439 323 N N -0.014 118.747 118.700 0.100 0.000 2.091 323 N HA -0.206 4.534 4.740 0.000 0.000 0.193 323 N C 1.587 177.154 175.510 0.094 0.000 1.021 323 N CA 1.705 54.807 53.050 0.086 0.000 0.862 323 N CB -0.326 38.198 38.487 0.062 0.000 1.018 323 N HN 0.255 nan 8.380 nan 0.000 0.429 324 L N -0.513 120.775 121.223 0.109 0.000 2.044 324 L HA -0.039 4.301 4.340 0.000 0.000 0.205 324 L C 2.070 179.007 176.870 0.111 0.000 1.075 324 L CA 1.562 56.464 54.840 0.104 0.000 0.747 324 L CB -1.302 40.828 42.059 0.118 0.000 0.903 324 L HN 0.323 nan 8.230 nan 0.000 0.435 325 Y N 0.667 120.992 120.300 0.041 0.000 2.102 325 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 325 Y C 2.411 178.334 175.900 0.039 0.000 1.178 325 Y CA 2.321 60.444 58.100 0.037 0.000 1.146 325 Y CB -0.432 38.043 38.460 0.025 0.000 0.968 325 Y HN 0.371 nan 8.280 nan 0.000 0.504 326 N N 0.309 119.054 118.700 0.075 0.000 2.120 326 N HA -0.194 4.546 4.740 0.000 0.000 0.188 326 N C 1.842 177.313 175.510 -0.065 0.000 1.024 326 N CA 1.697 54.742 53.050 -0.009 0.000 0.852 326 N CB -0.518 38.017 38.487 0.080 0.000 1.003 326 N HN 0.585 nan 8.380 nan 0.000 0.424 327 Q N 0.312 120.098 119.800 -0.023 0.000 2.096 327 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 327 Q C 2.188 178.159 176.000 -0.049 0.000 0.982 327 Q CA 1.005 56.795 55.803 -0.022 0.000 0.850 327 Q CB -0.081 28.662 28.738 0.008 0.000 0.901 327 Q HN 0.350 nan 8.270 nan 0.000 0.422 328 L N 0.286 121.465 121.223 -0.074 0.000 2.027 328 L HA -0.206 4.134 4.340 0.000 0.000 0.206 328 L C 2.495 179.289 176.870 -0.125 0.000 1.074 328 L CA 1.253 56.048 54.840 -0.076 0.000 0.745 328 L CB -0.424 41.590 42.059 -0.076 0.000 0.898 328 L HN 0.147 nan 8.230 nan 0.000 0.433 329 K N 0.392 120.628 120.400 -0.272 0.000 2.032 329 K HA -0.282 4.038 4.320 0.000 0.000 0.209 329 K C 2.094 178.636 176.600 -0.096 0.000 1.048 329 K CA 1.837 57.983 56.287 -0.235 0.000 0.927 329 K CB -0.008 32.271 32.500 -0.369 0.000 0.712 329 K HN 0.064 nan 8.250 nan 0.000 0.441 330 E N 0.909 121.062 120.200 -0.078 0.000 2.085 330 E HA -0.169 4.181 4.350 0.000 0.000 0.194 330 E C 1.755 178.347 176.600 -0.014 0.000 0.994 330 E CA 1.632 58.012 56.400 -0.033 0.000 0.801 330 E CB -0.180 29.505 29.700 -0.025 0.000 0.743 330 E HN 0.437 nan 8.360 nan 0.000 0.453 331 I N -0.387 120.175 120.570 -0.014 0.000 2.179 331 I HA -0.345 3.825 4.170 0.000 0.000 0.242 331 I C 2.402 178.540 176.117 0.035 0.000 1.088 331 I CA 0.930 62.238 61.300 0.013 0.000 1.357 331 I CB -0.375 37.626 38.000 0.001 0.000 1.051 331 I HN 0.264 nan 8.210 nan 0.000 0.409 332 C N 0.865 120.184 119.300 0.032 0.000 2.413 332 C HA -0.189 4.271 4.460 0.000 0.000 0.276 332 C C 2.574 177.589 174.990 0.042 0.000 1.236 332 C CA 1.449 60.503 59.018 0.061 0.000 1.735 332 C CB -1.673 26.120 27.740 0.089 0.000 2.031 332 C HN 0.545 nan 8.230 nan 0.000 0.474 333 N N 0.313 119.024 118.700 0.019 0.000 2.069 333 N HA -0.188 4.552 4.740 0.000 0.000 0.191 333 N C 1.619 177.134 175.510 0.008 0.000 1.031 333 N CA 1.324 54.380 53.050 0.011 0.000 0.852 333 N CB -0.286 38.202 38.487 0.002 0.000 1.018 333 N HN 0.625 nan 8.380 nan 0.000 0.423 334 E N 0.460 120.665 120.200 0.009 0.000 2.171 334 E HA -0.171 4.180 4.350 0.000 0.000 0.197 334 E C 1.088 177.680 176.600 -0.014 0.000 0.997 334 E CA 0.848 57.250 56.400 0.003 0.000 0.810 334 E CB -0.023 29.687 29.700 0.016 0.000 0.738 334 E HN 0.443 nan 8.360 nan 0.000 0.467 335 L N -0.820 120.400 121.223 -0.006 0.000 2.769 335 L HA 0.282 4.622 4.340 0.000 0.000 0.240 335 L C 0.949 177.813 176.870 -0.010 0.000 1.163 335 L CA -0.040 54.782 54.840 -0.030 0.000 0.962 335 L CB 0.609 42.658 42.059 -0.017 0.000 1.258 335 L HN 0.112 nan 8.230 nan 0.000 0.513 336 G N 1.282 110.083 108.800 0.002 0.000 2.273 336 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 336 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 336 G C -0.089 174.830 174.900 0.032 0.000 1.047 336 G CA 0.147 45.253 45.100 0.010 0.000 0.869 336 G HN 0.253 nan 8.290 nan 0.000 0.502 337 L N -0.711 120.546 121.223 0.056 0.000 2.330 337 L HA 0.543 4.883 4.340 0.000 0.000 0.271 337 L C 0.112 177.039 176.870 0.094 0.000 1.013 337 L CA -1.242 53.663 54.840 0.108 0.000 0.816 337 L CB 1.803 43.970 42.059 0.180 0.000 1.287 337 L HN 0.133 nan 8.230 nan 0.000 0.435 338 N N 1.379 120.125 118.700 0.077 0.000 2.501 338 N HA 0.157 4.897 4.740 0.000 0.000 0.245 338 N C 0.529 176.023 175.510 -0.026 0.000 0.974 338 N CA -0.356 52.693 53.050 -0.001 0.000 0.941 338 N CB 1.004 39.453 38.487 -0.063 0.000 1.122 338 N HN 0.561 nan 8.380 nan 0.000 0.507 339 I N 3.164 123.768 120.570 0.057 0.000 2.315 339 I HA -0.201 3.969 4.170 0.000 0.000 0.251 339 I C 1.303 177.441 176.117 0.034 0.000 1.125 339 I CA 1.590 62.959 61.300 0.117 0.000 1.392 339 I CB 0.011 38.017 38.000 0.009 0.000 1.065 339 I HN 0.603 nan 8.210 nan 0.000 0.424 340 E N 0.259 120.445 120.200 -0.023 0.000 2.409 340 E HA -0.176 4.174 4.350 0.000 0.000 0.198 340 E C 1.489 177.992 176.600 -0.162 0.000 1.024 340 E CA 0.878 57.256 56.400 -0.037 0.000 0.861 340 E CB -0.205 29.483 29.700 -0.021 0.000 0.788 340 E HN 0.512 nan 8.360 nan 0.000 0.521 341 D N -1.141 119.022 120.400 -0.396 0.000 2.317 341 D HA -0.080 4.560 4.640 0.000 0.000 0.211 341 D C 0.832 176.747 176.300 -0.642 0.000 0.966 341 D CA 0.925 54.554 54.000 -0.618 0.000 0.876 341 D CB 0.143 40.385 40.800 -0.930 0.000 0.927 341 D HN 0.410 nan 8.370 nan 0.000 0.519 342 Y N -0.729 119.575 120.300 0.007 0.000 2.609 342 Y HA 0.303 4.853 4.550 0.000 0.000 0.281 342 Y C 0.750 176.650 175.900 -0.000 0.000 1.132 342 Y CA -0.473 57.624 58.100 -0.005 0.000 1.264 342 Y CB 0.662 39.114 38.460 -0.014 0.000 1.325 342 Y HN -0.246 nan 8.280 nan 0.000 0.514 343 I N 2.079 122.747 120.570 0.162 0.000 2.347 343 I HA 0.135 4.305 4.170 0.000 0.000 0.283 343 I C -0.187 175.968 176.117 0.063 0.000 1.058 343 I CA -0.590 60.782 61.300 0.120 0.000 1.202 343 I CB 0.347 38.483 38.000 0.226 0.000 1.386 343 I HN 0.074 nan 8.210 nan 0.000 0.475 344 E N 0.000 120.205 120.200 0.008 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 344 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440