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_D 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 0.000 176.004 176.117 -0.188 0.000 1.063 2 I CA 0.000 61.226 61.300 -0.124 0.000 1.566 2 I CB 0.000 37.941 38.000 -0.097 0.000 1.214 3 L N 6.483 127.467 121.223 -0.399 0.000 2.333 3 L HA 0.634 4.974 4.340 0.000 0.000 0.280 3 L C -0.810 175.682 176.870 -0.630 0.000 1.004 3 L CA -0.218 54.331 54.840 -0.486 0.000 0.820 3 L CB 1.293 43.015 42.059 -0.562 0.000 1.247 3 L HN 0.475 nan 8.230 nan 0.000 0.416 4 K N 6.197 126.419 120.400 -0.297 0.000 2.130 4 K HA 0.385 4.705 4.320 0.000 0.000 0.268 4 K C -1.890 174.666 176.600 -0.073 0.000 0.983 4 K CA -1.583 54.604 56.287 -0.167 0.000 0.893 4 K CB 1.317 33.776 32.500 -0.069 0.000 1.066 4 K HN 0.365 nan 8.250 nan 0.000 0.450 5 P HA -0.238 nan 4.420 nan 0.000 0.214 5 P C 0.411 177.745 177.300 0.058 0.000 1.169 5 P CA 1.512 64.691 63.100 0.131 0.000 0.908 5 P CB 0.268 32.053 31.700 0.142 0.000 0.791 6 E N -0.464 119.760 120.200 0.040 0.000 2.070 6 E HA -0.206 4.144 4.350 0.000 0.000 0.197 6 E C 1.714 178.329 176.600 0.025 0.000 1.004 6 E CA 1.456 57.874 56.400 0.030 0.000 0.805 6 E CB -1.380 28.337 29.700 0.028 0.000 0.744 6 E HN 0.308 nan 8.360 nan 0.000 0.451 7 N N 0.425 119.141 118.700 0.027 0.000 2.396 7 N HA -0.125 4.615 4.740 0.000 0.000 0.180 7 N C 1.581 177.082 175.510 -0.015 0.000 1.028 7 N CA 0.823 53.908 53.050 0.059 0.000 0.893 7 N CB -0.054 38.481 38.487 0.080 0.000 0.967 7 N HN 0.381 nan 8.380 nan 0.000 0.440 8 E N 1.374 121.548 120.200 -0.044 0.000 2.072 8 E HA -0.087 4.263 4.350 0.000 0.000 0.190 8 E C 1.435 177.939 176.600 -0.160 0.000 0.982 8 E CA 0.768 57.109 56.400 -0.098 0.000 0.803 8 E CB 0.202 29.912 29.700 0.017 0.000 0.755 8 E HN 0.211 nan 8.360 nan 0.000 0.453 9 K N 0.716 121.067 120.400 -0.081 0.000 2.009 9 K HA -0.207 4.113 4.320 0.000 0.000 0.210 9 K C 2.314 178.837 176.600 -0.129 0.000 1.049 9 K CA 1.662 57.896 56.287 -0.089 0.000 0.929 9 K CB -0.110 32.376 32.500 -0.023 0.000 0.714 9 K HN -0.033 nan 8.250 nan 0.000 0.440 10 K N 0.819 121.167 120.400 -0.088 0.000 2.026 10 K HA -0.172 4.148 4.320 0.000 0.000 0.208 10 K C 2.157 178.586 176.600 -0.286 0.000 1.048 10 K CA 1.001 57.251 56.287 -0.063 0.000 0.929 10 K CB -0.142 32.426 32.500 0.114 0.000 0.713 10 K HN -0.014 nan 8.250 nan 0.000 0.439 11 L N 1.604 122.485 121.223 -0.570 0.000 1.989 11 L HA -0.170 4.170 4.340 0.000 0.000 0.211 11 L C 1.952 178.480 176.870 -0.570 0.000 1.071 11 L CA 1.750 56.023 54.840 -0.946 0.000 0.749 11 L CB -0.452 41.138 42.059 -0.783 0.000 0.890 11 L HN 0.248 nan 8.230 nan 0.000 0.431 12 I N -0.990 119.221 120.570 -0.598 0.000 2.361 12 I HA -0.297 3.873 4.170 0.000 0.000 0.251 12 I C 2.346 178.293 176.117 -0.284 0.000 1.133 12 I CA 1.194 62.056 61.300 -0.729 0.000 1.413 12 I CB -0.219 37.183 38.000 -0.997 0.000 1.073 12 I HN 0.279 nan 8.210 nan 0.000 0.424 13 I N 0.471 120.922 120.570 -0.198 0.000 2.133 13 I HA -0.277 3.893 4.170 0.000 0.000 0.238 13 I C 2.063 178.175 176.117 -0.009 0.000 1.074 13 I CA 1.413 62.674 61.300 -0.066 0.000 1.342 13 I CB -0.459 37.515 38.000 -0.043 0.000 1.053 13 I HN 0.183 nan 8.210 nan 0.000 0.404 14 D N 0.466 120.848 120.400 -0.030 0.000 2.149 14 D HA -0.137 4.503 4.640 0.000 0.000 0.198 14 D C 2.299 178.645 176.300 0.077 0.000 0.990 14 D CA 1.060 55.083 54.000 0.038 0.000 0.839 14 D CB -0.272 40.578 40.800 0.083 0.000 0.948 14 D HN 0.134 nan 8.370 nan 0.000 0.460 15 V N 0.735 120.695 119.914 0.077 0.000 2.283 15 V HA -0.158 3.962 4.120 0.000 0.000 0.243 15 V C 2.622 178.915 176.094 0.332 0.000 1.039 15 V CA 0.958 63.391 62.300 0.221 0.000 1.016 15 V CB -0.378 31.635 31.823 0.316 0.000 0.650 15 V HN 0.197 nan 8.190 nan 0.000 0.449 16 L N -0.456 120.938 121.223 0.285 0.000 2.079 16 L HA -0.232 4.108 4.340 0.000 0.000 0.210 16 L C 2.575 179.594 176.870 0.247 0.000 1.081 16 L CA 1.737 56.743 54.840 0.276 0.000 0.752 16 L CB -0.586 41.593 42.059 0.201 0.000 0.896 16 L HN 0.312 nan 8.230 nan 0.000 0.433 17 K N -0.192 120.306 120.400 0.163 0.000 2.147 17 K HA -0.147 4.173 4.320 0.000 0.000 0.205 17 K C 1.999 178.660 176.600 0.101 0.000 1.049 17 K CA 0.947 57.303 56.287 0.115 0.000 0.936 17 K CB 0.052 32.598 32.500 0.076 0.000 0.722 17 K HN 0.153 nan 8.250 nan 0.000 0.446 18 K N -0.136 120.326 120.400 0.103 0.000 2.362 18 K HA -0.072 4.248 4.320 0.000 0.000 0.200 18 K C 1.213 177.728 176.600 -0.142 0.000 1.046 18 K CA 0.969 57.243 56.287 -0.020 0.000 0.952 18 K CB 0.051 32.518 32.500 -0.055 0.000 0.753 18 K HN 0.155 nan 8.250 nan 0.000 0.466 19 F N 0.087 120.055 119.950 0.028 0.000 2.693 19 F HA 0.162 4.689 4.527 -0.000 0.000 0.303 19 F C 1.403 177.218 175.800 0.025 0.000 1.097 19 F CA 0.404 58.417 58.000 0.021 0.000 1.330 19 F CB 0.500 39.511 39.000 0.018 0.000 1.067 19 F HN 0.194 nan 8.300 nan 0.000 0.565 20 G N 0.029 108.914 108.800 0.140 0.000 2.176 20 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 20 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 20 G C 0.085 175.046 174.900 0.103 0.000 0.986 20 G CA -0.044 45.112 45.100 0.094 0.000 0.643 20 G HN 0.067 nan 8.290 nan 0.000 0.522 21 V N 2.649 122.644 119.914 0.134 0.000 2.485 21 V HA 0.271 4.391 4.120 0.000 0.000 0.287 21 V C -1.107 175.040 176.094 0.088 0.000 1.022 21 V CA -0.645 61.723 62.300 0.114 0.000 1.067 21 V CB 0.773 32.676 31.823 0.134 0.000 0.967 21 V HN 0.180 nan 8.190 nan 0.000 0.479 22 P HA -0.005 nan 4.420 nan 0.000 0.266 22 P C 0.895 178.230 177.300 0.058 0.000 1.193 22 P CA 0.105 63.240 63.100 0.058 0.000 0.770 22 P CB 0.613 32.344 31.700 0.051 0.000 0.836 23 E N 2.040 122.269 120.200 0.049 0.000 2.118 23 E HA -0.306 4.044 4.350 0.000 0.000 0.195 23 E C 1.537 178.164 176.600 0.045 0.000 0.992 23 E CA 1.423 57.850 56.400 0.046 0.000 0.804 23 E CB -0.179 29.543 29.700 0.038 0.000 0.741 23 E HN 0.340 nan 8.360 nan 0.000 0.458 24 E N 0.867 121.093 120.200 0.043 0.000 2.072 24 E HA -0.181 4.169 4.350 0.000 0.000 0.191 24 E C 1.397 178.028 176.600 0.053 0.000 0.985 24 E CA 1.807 58.233 56.400 0.044 0.000 0.801 24 E CB -0.286 29.438 29.700 0.039 0.000 0.750 24 E HN 0.359 nan 8.360 nan 0.000 0.452 25 D N -0.180 120.256 120.400 0.060 0.000 2.144 25 D HA -0.099 4.541 4.640 0.000 0.000 0.199 25 D C 1.693 178.043 176.300 0.083 0.000 0.984 25 D CA 1.491 55.535 54.000 0.074 0.000 0.834 25 D CB -0.427 40.421 40.800 0.080 0.000 0.955 25 D HN 0.314 nan 8.370 nan 0.000 0.465 26 A N 0.778 123.642 122.820 0.074 0.000 1.873 26 A HA -0.180 4.140 4.320 0.000 0.000 0.215 26 A C 2.052 179.661 177.584 0.041 0.000 1.186 26 A CA 1.399 53.476 52.037 0.067 0.000 0.616 26 A CB -0.383 18.652 19.000 0.058 0.000 0.823 26 A HN 0.093 nan 8.150 nan 0.000 0.442 27 K N -0.440 119.982 120.400 0.037 0.000 2.074 27 K HA -0.124 4.196 4.320 0.000 0.000 0.209 27 K C 1.718 178.340 176.600 0.036 0.000 1.048 27 K CA 1.734 58.038 56.287 0.028 0.000 0.926 27 K CB -0.393 32.127 32.500 0.033 0.000 0.713 27 K HN 0.548 nan 8.250 nan 0.000 0.444 28 I N 0.337 120.938 120.570 0.052 0.000 2.179 28 I HA -0.281 3.889 4.170 0.000 0.000 0.242 28 I C 2.164 178.301 176.117 0.034 0.000 1.088 28 I CA 1.313 62.645 61.300 0.053 0.000 1.357 28 I CB -0.356 37.690 38.000 0.075 0.000 1.051 28 I HN 0.160 nan 8.210 nan 0.000 0.409 29 T N 0.618 115.225 114.554 0.088 0.000 2.788 29 T HA -0.164 4.186 4.350 0.000 0.000 0.268 29 T C 2.026 176.839 174.700 0.188 0.000 1.044 29 T CA 1.419 63.621 62.100 0.170 0.000 1.139 29 T CB -0.311 68.700 68.868 0.239 0.000 0.867 29 T HN 0.476 nan 8.240 nan 0.000 0.454 30 A N 1.875 124.730 122.820 0.057 0.000 1.902 30 A HA -0.144 4.176 4.320 0.000 0.000 0.217 30 A C 2.114 179.720 177.584 0.036 0.000 1.181 30 A CA 1.697 53.730 52.037 -0.007 0.000 0.623 30 A CB -0.696 18.254 19.000 -0.084 0.000 0.818 30 A HN 0.321 nan 8.150 nan 0.000 0.443 31 D N -0.215 120.182 120.400 -0.006 0.000 2.133 31 D HA -0.133 4.507 4.640 0.000 0.000 0.195 31 D C 1.951 178.157 176.300 -0.157 0.000 0.997 31 D CA 1.613 55.596 54.000 -0.028 0.000 0.840 31 D CB -0.339 40.470 40.800 0.015 0.000 0.947 31 D HN 0.238 nan 8.370 nan 0.000 0.452 32 V N 0.108 119.815 119.914 -0.346 0.000 2.667 32 V HA -0.149 3.971 4.120 0.000 0.000 0.252 32 V C 2.002 177.947 176.094 -0.248 0.000 1.065 32 V CA 0.887 62.850 62.300 -0.562 0.000 1.083 32 V CB -0.481 30.931 31.823 -0.684 0.000 0.692 32 V HN 0.059 nan 8.190 nan 0.000 0.468 33 F N 0.115 119.968 119.950 -0.162 0.000 2.060 33 F HA -0.135 4.392 4.527 -0.000 0.000 0.295 33 F C 2.383 178.140 175.800 -0.072 0.000 1.120 33 F CA 1.888 59.822 58.000 -0.111 0.000 1.205 33 F CB -0.739 38.156 39.000 -0.174 0.000 0.986 33 F HN -0.105 nan 8.300 nan 0.000 0.470 34 V N 0.225 120.222 119.914 0.138 0.000 2.278 34 V HA -0.379 3.741 4.120 0.000 0.000 0.251 34 V C 2.095 178.206 176.094 0.028 0.000 1.062 34 V CA 2.336 64.690 62.300 0.090 0.000 1.038 34 V CB -0.689 31.185 31.823 0.084 0.000 0.646 34 V HN 0.321 nan 8.190 nan 0.000 0.447 35 D N -0.022 120.394 120.400 0.027 0.000 2.116 35 D HA -0.183 4.457 4.640 0.000 0.000 0.193 35 D C 2.133 178.445 176.300 0.020 0.000 0.998 35 D CA 1.755 55.778 54.000 0.039 0.000 0.836 35 D CB -0.248 40.622 40.800 0.116 0.000 0.951 35 D HN 0.402 nan 8.370 nan 0.000 0.449 36 A N 0.566 123.399 122.820 0.021 0.000 1.865 36 A HA -0.222 4.098 4.320 0.000 0.000 0.217 36 A C 2.069 179.627 177.584 -0.043 0.000 1.191 36 A CA 2.120 54.203 52.037 0.077 0.000 0.623 36 A CB -0.786 18.259 19.000 0.074 0.000 0.826 36 A HN 0.235 nan 8.150 nan 0.000 0.444 37 D N -0.109 120.196 120.400 -0.159 0.000 2.117 37 D HA -0.104 4.536 4.640 0.000 0.000 0.197 37 D C 2.028 177.979 176.300 -0.581 0.000 0.987 37 D CA 1.080 54.794 54.000 -0.477 0.000 0.829 37 D CB -0.327 40.002 40.800 -0.787 0.000 0.961 37 D HN 0.434 nan 8.370 nan 0.000 0.460 38 L N 0.559 121.559 121.223 -0.372 0.000 2.079 38 L HA -0.182 4.158 4.340 0.000 0.000 0.210 38 L C 2.275 179.015 176.870 -0.217 0.000 1.081 38 L CA 1.230 55.930 54.840 -0.233 0.000 0.752 38 L CB -0.234 41.776 42.059 -0.082 0.000 0.896 38 L HN -0.030 nan 8.230 nan 0.000 0.433 39 K N -0.653 119.610 120.400 -0.228 0.000 2.365 39 K HA 0.059 4.379 4.320 0.000 0.000 0.197 39 K C 1.260 177.562 176.600 -0.497 0.000 1.042 39 K CA 0.628 56.713 56.287 -0.336 0.000 0.987 39 K CB 0.254 32.547 32.500 -0.346 0.000 0.779 39 K HN 0.439 nan 8.250 nan 0.000 0.484 40 G N 0.961 109.533 108.800 -0.379 0.000 2.176 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 40 G C 0.064 174.833 174.900 -0.218 0.000 0.986 40 G CA -0.503 44.411 45.100 -0.311 0.000 0.643 40 G HN 0.285 nan 8.290 nan 0.000 0.522 41 F N 2.423 122.344 119.950 -0.048 0.000 2.661 41 F HA 0.292 4.819 4.527 -0.000 0.000 0.356 41 F C 1.948 177.762 175.800 0.023 0.000 1.244 41 F CA 0.301 58.313 58.000 0.020 0.000 1.290 41 F CB 0.483 39.511 39.000 0.046 0.000 1.677 41 F HN 0.050 nan 8.300 nan 0.000 0.649 42 T N -0.809 113.833 114.554 0.147 0.000 2.915 42 T HA -0.162 4.188 4.350 0.000 0.000 0.269 42 T C 2.113 176.845 174.700 0.053 0.000 1.071 42 T CA 1.661 63.796 62.100 0.059 0.000 1.132 42 T CB -0.036 68.849 68.868 0.028 0.000 0.878 42 T HN 0.528 nan 8.240 nan 0.000 0.479 43 S N 0.364 116.077 115.700 0.022 0.000 2.603 43 S HA 0.008 4.478 4.470 0.000 0.000 0.220 43 S C 1.087 175.507 174.600 -0.300 0.000 0.967 43 S CA 0.207 58.331 58.200 -0.128 0.000 0.920 43 S CB -0.308 62.780 63.200 -0.187 0.000 0.773 43 S HN 0.581 nan 8.310 nan 0.000 0.529 44 H N 0.120 119.222 119.070 0.053 0.000 2.784 44 H HA 0.394 4.950 4.556 0.000 0.000 0.273 44 H C 1.125 176.386 175.328 -0.112 0.000 1.112 44 H CA 0.197 56.250 56.048 0.008 0.000 1.162 44 H CB 0.539 30.329 29.762 0.048 0.000 1.586 44 H HN 0.515 nan 8.280 nan 0.000 0.548 45 G N 0.394 109.238 108.800 0.072 0.000 2.736 45 G HA2 0.216 4.176 3.960 0.000 0.000 0.229 45 G HA3 0.216 4.176 3.960 0.000 0.000 0.229 45 G C 1.066 176.182 174.900 0.359 0.000 1.380 45 G CA -0.486 44.693 45.100 0.131 0.000 1.040 45 G HN 0.116 nan 8.290 nan 0.000 0.568 46 I N 0.876 121.668 120.570 0.370 0.000 2.229 46 I HA -0.168 4.002 4.170 0.000 0.000 0.250 46 I C 2.661 178.918 176.117 0.233 0.000 1.096 46 I CA 2.308 63.762 61.300 0.256 0.000 1.358 46 I CB -0.416 37.685 38.000 0.167 0.000 1.047 46 I HN 0.434 nan 8.210 nan 0.000 0.422 47 G N -0.584 108.332 108.800 0.194 0.000 2.516 47 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 47 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 47 G C 1.761 176.743 174.900 0.137 0.000 1.107 47 G CA 0.980 46.166 45.100 0.143 0.000 0.747 47 G HN 0.434 nan 8.290 nan 0.000 0.567 48 R N -1.299 119.317 120.500 0.193 0.000 2.308 48 R HA 0.258 4.598 4.340 0.000 0.000 0.202 48 R C 1.812 178.265 176.300 0.255 0.000 0.898 48 R CA -0.183 56.023 56.100 0.178 0.000 1.046 48 R CB -0.454 29.913 30.300 0.113 0.000 1.026 48 R HN 0.157 nan 8.270 nan 0.000 0.512 49 F N 2.233 122.220 119.950 0.062 0.000 2.091 49 F HA -0.030 4.497 4.527 0.000 0.000 0.299 49 F C -1.102 174.684 175.800 -0.024 0.000 1.103 49 F CA 1.111 59.017 58.000 -0.157 0.000 1.228 49 F CB -0.905 37.877 39.000 -0.363 0.000 0.984 49 F HN 0.044 nan 8.300 nan 0.000 0.477 50 P HA -0.247 nan 4.420 nan 0.000 0.216 50 P C 1.522 178.762 177.300 -0.101 0.000 1.150 50 P CA 2.040 65.064 63.100 -0.127 0.000 0.843 50 P CB -0.255 31.431 31.700 -0.023 0.000 0.787 51 Q N -2.229 117.581 119.800 0.017 0.000 2.291 51 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 51 Q C 1.509 177.542 176.000 0.055 0.000 0.970 51 Q CA 1.042 56.867 55.803 0.038 0.000 0.876 51 Q CB -0.261 28.520 28.738 0.072 0.000 0.935 51 Q HN 0.234 nan 8.270 nan 0.000 0.455 52 Y N -0.216 119.981 120.300 -0.173 0.000 2.286 52 Y HA -0.164 4.386 4.550 -0.000 0.000 0.293 52 Y C 2.004 177.671 175.900 -0.388 0.000 1.124 52 Y CA 0.466 58.446 58.100 -0.199 0.000 1.178 52 Y CB 0.046 38.440 38.460 -0.109 0.000 1.010 52 Y HN 0.160 nan 8.280 nan 0.000 0.536 53 I N -0.588 119.738 120.570 -0.408 0.000 2.179 53 I HA -0.273 3.897 4.170 0.000 0.000 0.242 53 I C 2.200 178.107 176.117 -0.349 0.000 1.088 53 I CA 1.587 62.554 61.300 -0.555 0.000 1.357 53 I CB -1.779 35.899 38.000 -0.538 0.000 1.051 53 I HN 0.144 nan 8.210 nan 0.000 0.409 54 T N 1.620 116.049 114.554 -0.208 0.000 2.665 54 T HA -0.209 4.141 4.350 0.000 0.000 0.268 54 T C 1.996 176.619 174.700 -0.127 0.000 1.035 54 T CA 1.935 63.959 62.100 -0.128 0.000 1.151 54 T CB -0.423 68.394 68.868 -0.085 0.000 0.862 54 T HN 0.480 nan 8.240 nan 0.000 0.438 55 A N 0.596 123.325 122.820 -0.153 0.000 2.019 55 A HA 0.073 4.393 4.320 0.000 0.000 0.219 55 A C 2.305 179.804 177.584 -0.141 0.000 1.164 55 A CA 1.019 52.969 52.037 -0.145 0.000 0.644 55 A CB -0.702 18.181 19.000 -0.194 0.000 0.805 55 A HN 0.477 nan 8.150 nan 0.000 0.449 56 L N -0.802 120.298 121.223 -0.204 0.000 2.044 56 L HA -0.158 4.182 4.340 0.000 0.000 0.205 56 L C 2.466 179.305 176.870 -0.052 0.000 1.075 56 L CA 1.607 56.337 54.840 -0.184 0.000 0.747 56 L CB -0.320 41.465 42.059 -0.455 0.000 0.903 56 L HN 0.322 nan 8.230 nan 0.000 0.435 57 K N -0.076 120.298 120.400 -0.044 0.000 2.280 57 K HA -0.103 4.217 4.320 0.000 0.000 0.202 57 K C 1.765 178.380 176.600 0.026 0.000 1.047 57 K CA 0.960 57.286 56.287 0.065 0.000 0.942 57 K CB -0.016 32.528 32.500 0.072 0.000 0.739 57 K HN 0.312 nan 8.250 nan 0.000 0.457 58 L N -0.825 120.391 121.223 -0.012 0.000 2.585 58 L HA 0.157 4.497 4.340 0.000 0.000 0.226 58 L C 1.146 178.010 176.870 -0.011 0.000 1.113 58 L CA 0.313 55.145 54.840 -0.012 0.000 0.876 58 L CB 0.227 42.270 42.059 -0.027 0.000 1.072 58 L HN 0.437 nan 8.230 nan 0.000 0.468 59 G N 0.171 108.965 108.800 -0.011 0.000 2.175 59 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 59 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 59 G C 0.651 175.538 174.900 -0.021 0.000 0.982 59 G CA 0.229 45.325 45.100 -0.006 0.000 0.641 59 G HN 0.357 nan 8.290 nan 0.000 0.527 60 N N 0.014 118.688 118.700 -0.042 0.000 2.398 60 N HA 0.198 4.938 4.740 0.000 0.000 0.188 60 N C 0.568 176.037 175.510 -0.068 0.000 1.122 60 N CA 0.601 53.620 53.050 -0.052 0.000 0.866 60 N CB 0.553 39.003 38.487 -0.062 0.000 0.970 60 N HN 0.522 nan 8.380 nan 0.000 0.462 61 I N 0.891 121.419 120.570 -0.071 0.000 2.436 61 I HA 0.138 4.308 4.170 0.000 0.000 0.289 61 I C -0.290 175.814 176.117 -0.021 0.000 1.010 61 I CA -0.905 60.356 61.300 -0.065 0.000 1.098 61 I CB 1.864 39.798 38.000 -0.111 0.000 1.266 61 I HN -0.217 nan 8.210 nan 0.000 0.434 62 N N 8.673 127.373 118.700 -0.000 0.000 2.420 62 N HA 0.271 5.011 4.740 0.000 0.000 0.249 62 N C -1.723 173.811 175.510 0.039 0.000 1.033 62 N CA -2.242 50.821 53.050 0.021 0.000 0.944 62 N CB 1.325 39.824 38.487 0.020 0.000 1.113 62 N HN 0.301 nan 8.380 nan 0.000 0.502 63 P HA -0.012 nan 4.420 nan 0.000 0.231 63 P C -0.434 176.908 177.300 0.071 0.000 1.168 63 P CA 0.932 64.079 63.100 0.078 0.000 0.779 63 P CB 0.430 32.198 31.700 0.112 0.000 0.844 64 K N 0.844 121.277 120.400 0.056 0.000 3.205 64 K HA 0.281 4.601 4.320 0.000 0.000 0.202 64 K C -2.332 174.291 176.600 0.039 0.000 1.160 64 K CA -1.549 54.766 56.287 0.048 0.000 0.995 64 K CB 0.681 33.207 32.500 0.043 0.000 1.041 64 K HN 0.201 nan 8.250 nan 0.000 0.507 65 P HA -0.033 nan 4.420 nan 0.000 0.268 65 P C -0.576 176.741 177.300 0.029 0.000 1.205 65 P CA 0.005 63.125 63.100 0.033 0.000 0.771 65 P CB 0.752 32.474 31.700 0.036 0.000 0.858 66 D N 2.938 123.352 120.400 0.024 0.000 2.522 66 D HA 0.203 4.843 4.640 0.000 0.000 0.218 66 D C -0.091 176.220 176.300 0.019 0.000 1.149 66 D CA -0.412 53.600 54.000 0.020 0.000 0.981 66 D CB -0.905 39.905 40.800 0.017 0.000 1.041 66 D HN 0.224 nan 8.370 nan 0.000 0.518 67 I N 3.014 123.596 120.570 0.021 0.000 2.396 67 I HA 0.112 4.282 4.170 0.000 0.000 0.289 67 I C 0.746 176.872 176.117 0.015 0.000 1.056 67 I CA 0.027 61.338 61.300 0.019 0.000 1.365 67 I CB 0.559 38.571 38.000 0.021 0.000 1.407 67 I HN -0.081 nan 8.210 nan 0.000 0.509 68 K N 7.061 127.470 120.400 0.014 0.000 2.345 68 K HA 0.549 4.869 4.320 0.000 0.000 0.255 68 K C -0.727 175.881 176.600 0.012 0.000 0.934 68 K CA -0.660 55.634 56.287 0.012 0.000 0.801 68 K CB 2.253 34.761 32.500 0.012 0.000 1.137 68 K HN 0.483 nan 8.250 nan 0.000 0.424 69 I N 4.333 124.909 120.570 0.009 0.000 2.389 69 I HA -0.057 4.113 4.170 0.000 0.000 0.295 69 I C 1.517 177.639 176.117 0.009 0.000 1.117 69 I CA -0.187 61.118 61.300 0.009 0.000 1.317 69 I CB 0.281 38.285 38.000 0.006 0.000 1.431 69 I HN 0.516 nan 8.210 nan 0.000 0.521 70 V N 2.669 122.590 119.914 0.011 0.000 3.235 70 V HA 0.180 4.300 4.120 0.000 0.000 0.259 70 V C 0.710 176.810 176.094 0.009 0.000 1.133 70 V CA 0.745 63.051 62.300 0.010 0.000 1.128 70 V CB -0.720 31.109 31.823 0.011 0.000 0.757 70 V HN 0.678 nan 8.190 nan 0.000 0.469 71 K N 0.391 120.797 120.400 0.009 0.000 2.543 71 K HA 0.674 4.994 4.320 0.000 0.000 0.255 71 K C -1.238 175.367 176.600 0.007 0.000 0.934 71 K CA -0.349 55.943 56.287 0.008 0.000 0.810 71 K CB 3.003 35.508 32.500 0.008 0.000 1.315 71 K HN 0.340 nan 8.250 nan 0.000 0.433 72 E N 1.196 121.399 120.200 0.005 0.000 2.356 72 E HA 0.473 4.823 4.350 0.000 0.000 0.275 72 E C -1.536 175.064 176.600 0.001 0.000 0.904 72 E CA -0.462 55.940 56.400 0.003 0.000 0.757 72 E CB 2.136 31.838 29.700 0.003 0.000 1.232 72 E HN 0.692 nan 8.360 nan 0.000 0.442 73 S N 1.528 117.227 115.700 -0.001 0.000 2.705 73 S HA 0.494 4.964 4.470 0.000 0.000 0.280 73 S C -2.425 172.170 174.600 -0.009 0.000 1.174 73 S CA -1.072 57.125 58.200 -0.004 0.000 0.823 73 S CB 1.460 64.657 63.200 -0.005 0.000 1.162 73 S HN 0.293 nan 8.310 nan 0.000 0.487 74 P HA 0.101 nan 4.420 nan 0.000 0.219 74 P C 0.916 178.197 177.300 -0.031 0.000 1.146 74 P CA 1.943 65.031 63.100 -0.019 0.000 0.808 74 P CB -0.050 31.639 31.700 -0.019 0.000 0.779 75 A N -2.142 120.660 122.820 -0.029 0.000 2.358 75 A HA 0.284 4.604 4.320 0.000 0.000 0.223 75 A C 0.855 178.427 177.584 -0.020 0.000 1.218 75 A CA 0.690 52.705 52.037 -0.037 0.000 0.942 75 A CB -0.130 18.844 19.000 -0.043 0.000 1.005 75 A HN 0.278 nan 8.150 nan 0.000 0.514 76 T N -3.388 111.160 114.554 -0.010 0.000 2.901 76 T HA 0.813 5.163 4.350 0.000 0.000 0.293 76 T C -0.633 174.070 174.700 0.006 0.000 1.084 76 T CA -0.160 61.941 62.100 0.002 0.000 1.008 76 T CB 1.804 70.673 68.868 0.003 0.000 1.170 76 T HN 1.391 nan 8.240 nan 0.000 0.509 77 A N 0.703 123.532 122.820 0.015 0.000 2.608 77 A HA 0.722 5.042 4.320 0.000 0.000 0.292 77 A C -1.554 176.046 177.584 0.027 0.000 1.066 77 A CA -0.809 51.238 52.037 0.016 0.000 0.676 77 A CB 1.569 20.576 19.000 0.012 0.000 1.277 77 A HN 1.079 nan 8.150 nan 0.000 0.413 78 V N 1.815 121.743 119.914 0.023 0.000 2.487 78 V HA 0.502 4.622 4.120 0.000 0.000 0.298 78 V C -0.572 175.538 176.094 0.027 0.000 1.028 78 V CA -0.195 62.123 62.300 0.030 0.000 0.860 78 V CB 1.435 33.272 31.823 0.023 0.000 0.991 78 V HN 0.692 nan 8.190 nan 0.000 0.427 79 I N 3.853 124.445 120.570 0.036 0.000 2.404 79 I HA 0.397 4.567 4.170 0.000 0.000 0.293 79 I C -0.340 175.797 176.117 0.032 0.000 0.992 79 I CA -0.310 61.007 61.300 0.029 0.000 1.149 79 I CB 1.748 39.762 38.000 0.023 0.000 1.315 79 I HN 0.586 nan 8.210 nan 0.000 0.446 80 D N 4.906 125.321 120.400 0.024 0.000 2.280 80 D HA 0.196 4.836 4.640 0.000 0.000 0.236 80 D C 0.800 177.114 176.300 0.024 0.000 1.082 80 D CA -0.280 53.734 54.000 0.023 0.000 0.834 80 D CB 2.156 42.967 40.800 0.017 0.000 1.100 80 D HN 0.773 nan 8.370 nan 0.000 0.486 81 G N 2.670 111.487 108.800 0.028 0.000 2.880 81 G HA2 -0.134 3.826 3.960 0.000 0.000 0.209 81 G HA3 -0.134 3.826 3.960 0.000 0.000 0.209 81 G C 0.788 175.703 174.900 0.026 0.000 1.157 81 G CA 0.101 45.219 45.100 0.030 0.000 0.779 81 G HN 0.707 nan 8.290 nan 0.000 0.539 82 D N -0.966 119.446 120.400 0.020 0.000 2.837 82 D HA -0.216 4.424 4.640 0.000 0.000 0.230 82 D C 1.235 177.544 176.300 0.015 0.000 1.152 82 D CA 0.880 54.890 54.000 0.017 0.000 0.736 82 D CB -1.478 39.333 40.800 0.019 0.000 1.084 82 D HN 0.381 nan 8.370 nan 0.000 0.429 83 L N -3.711 117.520 121.223 0.013 0.000 4.884 83 L HA -0.228 4.112 4.340 0.000 0.000 0.430 83 L C 1.443 178.320 176.870 0.012 0.000 1.087 83 L CA 0.553 55.396 54.840 0.006 0.000 1.033 83 L CB -1.667 40.391 42.059 -0.002 0.000 2.030 83 L HN 0.475 nan 8.230 nan 0.000 0.762 84 G N 0.216 109.032 108.800 0.026 0.000 2.750 84 G HA2 0.293 4.253 3.960 0.000 0.000 0.250 84 G HA3 0.293 4.253 3.960 0.000 0.000 0.250 84 G C 0.122 175.053 174.900 0.052 0.000 1.230 84 G CA -0.569 44.556 45.100 0.041 0.000 0.883 84 G HN 0.141 nan 8.290 nan 0.000 0.573 85 L N 1.023 122.295 121.223 0.082 0.000 2.513 85 L HA 0.103 4.443 4.340 0.000 0.000 0.272 85 L C 2.096 179.058 176.870 0.154 0.000 1.187 85 L CA 0.226 55.144 54.840 0.130 0.000 0.895 85 L CB 0.608 42.782 42.059 0.191 0.000 1.147 85 L HN 0.753 nan 8.230 nan 0.000 0.483 86 G N 1.981 110.890 108.800 0.182 0.000 2.469 86 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 86 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 86 G C 1.288 176.347 174.900 0.265 0.000 1.136 86 G CA 0.499 45.732 45.100 0.221 0.000 0.759 86 G HN 0.690 nan 8.290 nan 0.000 0.562 87 Q N -0.141 119.844 119.800 0.309 0.000 2.170 87 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 87 Q C 2.739 178.867 176.000 0.213 0.000 0.976 87 Q CA 1.136 57.118 55.803 0.300 0.000 0.858 87 Q CB -0.338 28.541 28.738 0.235 0.000 0.907 87 Q HN 0.430 nan 8.270 nan 0.000 0.433 88 V N -1.003 119.008 119.914 0.162 0.000 2.535 88 V HA -0.108 4.012 4.120 0.000 0.000 0.246 88 V C 1.964 178.097 176.094 0.064 0.000 1.045 88 V CA 0.900 63.266 62.300 0.109 0.000 1.058 88 V CB -0.248 31.636 31.823 0.101 0.000 0.689 88 V HN 0.139 nan 8.190 nan 0.000 0.461 89 V N 1.176 121.124 119.914 0.057 0.000 2.323 89 V HA -0.089 4.031 4.120 0.000 0.000 0.244 89 V C 2.686 178.719 176.094 -0.102 0.000 1.041 89 V CA 2.120 64.424 62.300 0.008 0.000 1.025 89 V CB -1.331 30.518 31.823 0.044 0.000 0.656 89 V HN 0.573 nan 8.190 nan 0.000 0.451 90 G N 0.126 108.842 108.800 -0.140 0.000 2.446 90 G HA2 -0.361 3.599 3.960 0.000 0.000 0.217 90 G HA3 -0.361 3.599 3.960 0.000 0.000 0.217 90 G C 1.595 176.199 174.900 -0.493 0.000 1.168 90 G CA 1.333 46.084 45.100 -0.582 0.000 0.771 90 G HN 0.498 nan 8.290 nan 0.000 0.551 91 K N 0.804 121.201 120.400 -0.005 0.000 2.148 91 K HA -0.013 4.307 4.320 0.000 0.000 0.204 91 K C 2.280 178.844 176.600 -0.060 0.000 1.050 91 K CA 1.606 57.946 56.287 0.088 0.000 0.942 91 K CB -0.195 32.408 32.500 0.171 0.000 0.724 91 K HN 0.343 nan 8.250 nan 0.000 0.446 92 K N -0.073 120.271 120.400 -0.093 0.000 2.103 92 K HA 0.044 4.364 4.320 0.000 0.000 0.204 92 K C 0.621 177.133 176.600 -0.147 0.000 1.052 92 K CA 0.732 56.968 56.287 -0.084 0.000 0.945 92 K CB -0.181 32.291 32.500 -0.047 0.000 0.722 92 K HN 0.214 nan 8.250 nan 0.000 0.443 96 L N 1.682 122.875 121.223 -0.049 0.000 2.095 96 L HA 0.224 4.564 4.340 0.000 0.000 0.204 96 L C 2.207 179.067 176.870 -0.018 0.000 1.080 96 L CA 2.297 57.120 54.840 -0.029 0.000 0.759 96 L CB -0.379 41.661 42.059 -0.032 0.000 0.914 96 L HN 0.156 nan 8.230 nan 0.000 0.439 97 A N -0.144 122.668 122.820 -0.013 0.000 1.902 97 A HA -0.186 4.134 4.320 0.000 0.000 0.217 97 A C 2.275 179.859 177.584 -0.000 0.000 1.181 97 A CA 2.140 54.183 52.037 0.010 0.000 0.623 97 A CB -0.863 18.169 19.000 0.054 0.000 0.818 97 A HN 0.487 nan 8.150 nan 0.000 0.443 98 I N -0.774 119.796 120.570 -0.001 0.000 2.315 98 I HA -0.224 3.946 4.170 0.000 0.000 0.248 98 I C 2.585 178.699 176.117 -0.005 0.000 1.117 98 I CA 1.297 62.597 61.300 -0.000 0.000 1.404 98 I CB -0.193 37.809 38.000 0.003 0.000 1.071 98 I HN 0.262 nan 8.210 nan 0.000 0.419 99 K N 1.516 121.912 120.400 -0.008 0.000 2.026 99 K HA -0.196 4.124 4.320 0.000 0.000 0.208 99 K C 2.042 178.634 176.600 -0.014 0.000 1.048 99 K CA 1.619 57.903 56.287 -0.005 0.000 0.929 99 K CB -0.031 32.466 32.500 -0.005 0.000 0.713 99 K HN 0.310 nan 8.250 nan 0.000 0.439 100 K N -0.135 120.249 120.400 -0.025 0.000 2.097 100 K HA -0.060 4.260 4.320 0.000 0.000 0.205 100 K C 2.138 178.685 176.600 -0.089 0.000 1.050 100 K CA 1.041 57.302 56.287 -0.044 0.000 0.938 100 K CB -0.100 32.377 32.500 -0.039 0.000 0.718 100 K HN 0.121 nan 8.250 nan 0.000 0.442 101 A N 1.978 124.745 122.820 -0.087 0.000 1.972 101 A HA -0.181 4.139 4.320 0.000 0.000 0.219 101 A C 1.871 179.361 177.584 -0.157 0.000 1.169 101 A CA 1.390 53.340 52.037 -0.146 0.000 0.635 101 A CB -0.261 18.692 19.000 -0.078 0.000 0.810 101 A HN 0.187 nan 8.150 nan 0.000 0.446 102 K N -0.374 120.004 120.400 -0.037 0.000 2.063 102 K HA -0.151 4.169 4.320 0.000 0.000 0.208 102 K C 1.644 178.305 176.600 0.101 0.000 1.048 102 K CA 1.581 57.905 56.287 0.061 0.000 0.928 102 K CB -0.156 32.379 32.500 0.058 0.000 0.713 102 K HN 0.393 nan 8.250 nan 0.000 0.442 103 N N -0.221 118.478 118.700 -0.002 0.000 2.290 103 N HA -0.086 4.654 4.740 0.000 0.000 0.179 103 N C 1.327 176.843 175.510 0.010 0.000 1.016 103 N CA 1.408 54.486 53.050 0.047 0.000 0.871 103 N CB 0.548 39.041 38.487 0.010 0.000 0.987 103 N HN 0.160 nan 8.380 nan 0.000 0.431 104 V N -5.672 114.040 119.914 -0.337 0.000 3.372 104 V HA 0.644 4.764 4.120 0.000 0.000 0.304 104 V C 0.955 176.457 176.094 -0.988 0.000 1.530 104 V CA 0.380 62.409 62.300 -0.453 0.000 1.080 104 V CB 0.517 32.233 31.823 -0.179 0.000 0.929 104 V HN 0.232 nan 8.190 nan 0.000 0.455 105 G N 0.072 107.978 108.800 -1.490 0.000 2.284 105 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 105 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 105 G C 0.164 174.847 174.900 -0.360 0.000 1.009 105 G CA 0.531 44.901 45.100 -1.217 0.000 0.625 105 G HN 1.762 nan 8.290 nan 0.000 0.501 106 V N 0.197 119.955 119.914 -0.261 0.000 2.924 106 V HA 0.808 4.928 4.120 0.000 0.000 0.300 106 V C -0.274 175.768 176.094 -0.086 0.000 1.227 106 V CA 0.635 62.873 62.300 -0.103 0.000 0.954 106 V CB 1.821 33.629 31.823 -0.025 0.000 1.055 106 V HN 1.585 nan 8.190 nan 0.000 0.429 107 G N 4.168 112.940 108.800 -0.047 0.000 2.513 107 G HA2 0.659 4.619 3.960 0.000 0.000 0.317 107 G HA3 0.659 4.619 3.960 0.000 0.000 0.317 107 G C -1.571 173.334 174.900 0.008 0.000 1.277 107 G CA -0.590 44.496 45.100 -0.023 0.000 0.955 107 G HN 1.050 nan 8.290 nan 0.000 0.484 108 V N 2.369 122.292 119.914 0.015 0.000 2.409 108 V HA 0.454 4.574 4.120 0.000 0.000 0.290 108 V C -0.413 175.712 176.094 0.052 0.000 1.017 108 V CA -0.702 61.620 62.300 0.037 0.000 0.841 108 V CB 1.503 33.337 31.823 0.020 0.000 1.003 108 V HN 0.563 nan 8.190 nan 0.000 0.426 109 V N 4.111 124.084 119.914 0.099 0.000 2.409 109 V HA 0.813 4.933 4.120 0.000 0.000 0.291 109 V C 0.423 176.618 176.094 0.169 0.000 1.020 109 V CA -0.474 61.893 62.300 0.112 0.000 0.848 109 V CB 1.746 33.625 31.823 0.094 0.000 0.990 109 V HN 0.958 nan 8.190 nan 0.000 0.430 110 A N 3.703 126.588 122.820 0.108 0.000 2.303 110 A HA 0.910 5.230 4.320 0.000 0.000 0.317 110 A C 0.254 177.907 177.584 0.115 0.000 1.149 110 A CA -0.282 51.814 52.037 0.098 0.000 0.822 110 A CB 1.216 20.242 19.000 0.043 0.000 1.131 110 A HN 0.958 nan 8.150 nan 0.000 0.493 111 T N -0.617 114.013 114.554 0.126 0.000 2.907 111 T HA 0.800 5.150 4.350 0.000 0.000 0.292 111 T C -0.521 174.217 174.700 0.064 0.000 1.043 111 T CA -0.891 61.278 62.100 0.116 0.000 1.003 111 T CB 1.461 70.448 68.868 0.198 0.000 1.084 111 T HN 1.053 nan 8.240 nan 0.000 0.483 112 R N 0.840 121.368 120.500 0.046 0.000 2.740 112 R HA 0.732 5.072 4.340 0.000 0.000 0.273 112 R C -0.671 175.643 176.300 0.022 0.000 0.998 112 R CA -0.959 55.155 56.100 0.024 0.000 0.900 112 R CB 0.381 30.690 30.300 0.016 0.000 1.223 112 R HN 0.653 nan 8.270 nan 0.000 0.466 113 N N -0.926 117.780 118.700 0.011 0.000 2.783 113 N HA -0.187 4.553 4.740 0.000 0.000 0.247 113 N C -1.424 174.094 175.510 0.014 0.000 1.089 113 N CA 1.147 54.202 53.050 0.008 0.000 0.690 113 N CB -0.698 37.795 38.487 0.009 0.000 0.991 113 N HN 0.877 nan 8.380 nan 0.000 0.552 114 A N -0.831 121.999 122.820 0.017 0.000 2.578 114 A HA 0.793 5.113 4.320 0.000 0.000 0.255 114 A C -0.007 177.583 177.584 0.010 0.000 1.251 114 A CA -0.567 51.486 52.037 0.028 0.000 0.882 114 A CB 1.038 20.073 19.000 0.059 0.000 1.416 114 A HN 0.235 nan 8.150 nan 0.000 0.462 115 N N -1.087 117.627 118.700 0.022 0.000 2.619 115 N HA 0.280 5.020 4.740 0.000 0.000 0.294 115 N C -0.944 174.579 175.510 0.022 0.000 1.279 115 N CA -0.458 52.593 53.050 0.002 0.000 0.867 115 N CB 0.876 39.341 38.487 -0.038 0.000 1.329 115 N HN 0.793 nan 8.380 nan 0.000 0.557 116 H N 0.714 119.732 119.070 -0.086 0.000 3.195 116 H HA -0.124 4.432 4.556 0.000 0.000 0.302 116 H C 0.672 176.056 175.328 0.093 0.000 0.950 116 H CA 0.750 56.750 56.048 -0.079 0.000 1.398 116 H CB 0.021 29.784 29.762 0.002 0.000 1.377 116 H HN 0.403 nan 8.280 nan 0.000 0.572 117 F N 3.174 123.000 119.950 -0.206 0.000 2.653 117 F HA 0.438 4.965 4.527 0.000 0.000 0.304 117 F C 1.129 176.939 175.800 0.017 0.000 1.092 117 F CA -0.089 57.912 58.000 0.002 0.000 1.279 117 F CB -0.689 38.284 39.000 -0.046 0.000 1.044 117 F HN 0.837 nan 8.300 nan 0.000 0.564 118 G N 2.464 111.321 108.800 0.095 0.000 2.509 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 118 G C -0.155 174.741 174.900 -0.008 0.000 1.152 118 G CA -0.131 45.042 45.100 0.122 0.000 0.951 118 G HN 0.958 nan 8.290 nan 0.000 0.559 119 I N -0.507 120.024 120.570 -0.064 0.000 2.441 119 I HA 0.676 4.846 4.170 0.000 0.000 0.287 119 I C 1.456 177.600 176.117 0.045 0.000 1.049 119 I CA 0.247 61.445 61.300 -0.170 0.000 1.381 119 I CB 1.346 39.236 38.000 -0.183 0.000 1.409 119 I HN 1.172 nan 8.210 nan 0.000 0.523 120 A N 4.863 127.725 122.820 0.069 0.000 2.015 120 A HA 0.041 4.361 4.320 0.000 0.000 0.219 120 A C 2.122 179.741 177.584 0.059 0.000 1.163 120 A CA 1.436 53.552 52.037 0.131 0.000 0.646 120 A CB -1.180 17.902 19.000 0.136 0.000 0.806 120 A HN 1.022 nan 8.150 nan 0.000 0.448 121 G N -1.605 107.186 108.800 -0.014 0.000 2.432 121 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 121 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 121 G C 1.444 176.321 174.900 -0.037 0.000 1.135 121 G CA 1.155 46.248 45.100 -0.011 0.000 0.767 121 G HN 0.600 nan 8.290 nan 0.000 0.550 122 Y N 0.841 121.005 120.300 -0.226 0.000 2.081 122 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 122 Y C 2.584 178.230 175.900 -0.424 0.000 1.163 122 Y CA 1.967 59.834 58.100 -0.388 0.000 1.135 122 Y CB -0.288 37.790 38.460 -0.636 0.000 0.970 122 Y HN 0.311 nan 8.280 nan 0.000 0.498 123 Y N -1.163 119.145 120.300 0.014 0.000 2.293 123 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 123 Y C 2.764 178.638 175.900 -0.043 0.000 1.137 123 Y CA 1.311 59.395 58.100 -0.026 0.000 1.202 123 Y CB -0.767 37.736 38.460 0.072 0.000 0.990 123 Y HN 0.028 nan 8.280 nan 0.000 0.537 124 S N -0.178 115.573 115.700 0.084 0.000 2.383 124 S HA -0.159 4.311 4.470 0.000 0.000 0.227 124 S C 1.737 176.332 174.600 -0.007 0.000 1.026 124 S CA 1.159 59.395 58.200 0.061 0.000 0.981 124 S CB -0.206 63.031 63.200 0.062 0.000 0.818 124 S HN 0.514 nan 8.310 nan 0.000 0.472 125 E N 0.900 121.041 120.200 -0.099 0.000 2.274 125 E HA -0.007 4.343 4.350 0.000 0.000 0.194 125 E C 1.807 178.315 176.600 -0.155 0.000 0.996 125 E CA 0.362 56.687 56.400 -0.125 0.000 0.840 125 E CB -0.185 29.413 29.700 -0.171 0.000 0.772 125 E HN 0.430 nan 8.360 nan 0.000 0.491 126 L N 1.018 122.112 121.223 -0.216 0.000 2.012 126 L HA -0.148 4.192 4.340 0.000 0.000 0.210 126 L C 1.632 178.464 176.870 -0.062 0.000 1.073 126 L CA 0.594 55.329 54.840 -0.174 0.000 0.748 126 L CB -0.629 41.333 42.059 -0.163 0.000 0.891 126 L HN 0.082 nan 8.230 nan 0.000 0.431 130 Q N 1.192 121.010 119.800 0.029 0.000 2.189 130 Q HA 0.224 4.564 4.340 0.000 0.000 0.221 130 Q C -0.608 175.430 176.000 0.063 0.000 0.848 130 Q CA 0.003 55.829 55.803 0.038 0.000 1.007 130 Q CB 0.479 29.233 28.738 0.028 0.000 1.116 130 Q HN 0.192 nan 8.270 nan 0.000 0.481 134 G N 6.712 115.610 108.800 0.163 0.000 2.368 134 G HA2 0.849 4.809 3.960 0.000 0.000 0.320 134 G HA3 0.849 4.809 3.960 0.000 0.000 0.320 134 G C -0.943 174.037 174.900 0.133 0.000 1.158 134 G CA -0.410 44.766 45.100 0.126 0.000 0.912 134 G HN 0.444 nan 8.290 nan 0.000 0.456 135 I N 1.468 122.099 120.570 0.102 0.000 2.498 135 I HA 0.445 4.615 4.170 0.000 0.000 0.290 135 I C -0.449 175.694 176.117 0.043 0.000 1.032 135 I CA -0.582 60.765 61.300 0.077 0.000 1.073 135 I CB 2.801 40.834 38.000 0.055 0.000 1.251 135 I HN 0.293 nan 8.210 nan 0.000 0.426 136 T N 6.839 121.396 114.554 0.005 0.000 2.921 136 T HA 0.705 5.055 4.350 0.000 0.000 0.297 136 T C -0.576 174.056 174.700 -0.112 0.000 1.013 136 T CA -0.482 61.555 62.100 -0.104 0.000 0.990 136 T CB 1.851 70.691 68.868 -0.047 0.000 1.023 136 T HN 0.561 nan 8.240 nan 0.000 0.447 137 I N -0.617 119.833 120.570 -0.200 0.000 2.994 137 I HA 0.933 5.103 4.170 0.000 0.000 0.306 137 I C -1.038 174.992 176.117 -0.145 0.000 1.195 137 I CA -0.765 60.464 61.300 -0.119 0.000 1.001 137 I CB 2.735 40.681 38.000 -0.090 0.000 1.244 137 I HN 0.628 nan 8.210 nan 0.000 0.437 138 T N 1.886 116.373 114.554 -0.112 0.000 2.853 138 T HA 0.477 4.827 4.350 0.000 0.000 0.311 138 T C -1.392 173.227 174.700 -0.136 0.000 1.307 138 T CA -0.662 61.338 62.100 -0.166 0.000 1.019 138 T CB 1.645 70.315 68.868 -0.330 0.000 1.264 138 T HN 1.009 nan 8.240 nan 0.000 0.497 139 N N 0.786 119.411 118.700 -0.126 0.000 2.502 139 N HA 0.781 5.521 4.740 0.000 0.000 0.280 139 N C -0.293 175.157 175.510 -0.101 0.000 1.223 139 N CA -0.329 52.668 53.050 -0.088 0.000 0.966 139 N CB 1.220 39.674 38.487 -0.055 0.000 1.203 139 N HN 0.855 nan 8.380 nan 0.000 0.565 140 T N -4.472 110.047 114.554 -0.057 0.000 2.754 140 T HA 0.421 4.771 4.350 0.000 0.000 0.296 140 T C -0.617 174.073 174.700 -0.018 0.000 1.205 140 T CA -0.903 61.172 62.100 -0.041 0.000 1.009 140 T CB 0.551 69.407 68.868 -0.020 0.000 1.368 140 T HN 0.460 nan 8.240 nan 0.000 0.509 141 E N 2.029 122.224 120.200 -0.008 0.000 2.508 141 E HA 0.161 4.511 4.350 0.000 0.000 0.266 141 E C -2.332 174.271 176.600 0.005 0.000 1.010 141 E CA -0.918 55.480 56.400 -0.003 0.000 0.955 141 E CB -0.100 29.599 29.700 -0.002 0.000 0.946 141 E HN 0.383 nan 8.360 nan 0.000 0.454 142 P HA -0.064 nan 4.420 nan 0.000 0.261 142 P C -1.158 176.152 177.300 0.016 0.000 1.183 142 P CA 0.661 63.770 63.100 0.014 0.000 0.761 142 P CB 0.713 32.419 31.700 0.011 0.000 0.785 146 P HA 0.270 nan 4.420 nan 0.000 0.268 146 P C -0.103 176.892 177.300 -0.510 0.000 1.208 146 P CA 0.076 62.998 63.100 -0.297 0.000 0.777 146 P CB 0.182 31.803 31.700 -0.132 0.000 0.875 147 F N 1.570 120.778 119.950 -1.237 0.000 2.629 147 F HA 0.258 4.785 4.527 0.000 0.000 0.377 147 F C 1.620 177.186 175.800 -0.390 0.000 1.101 147 F CA 1.892 59.495 58.000 -0.662 0.000 1.301 147 F CB -0.314 38.319 39.000 -0.611 0.000 1.062 147 F HN 0.728 nan 8.300 nan 0.000 0.583 148 G N 3.271 111.546 108.800 -0.875 0.000 2.184 148 G HA2 -0.184 3.776 3.960 0.000 0.000 0.264 148 G HA3 -0.184 3.776 3.960 0.000 0.000 0.264 148 G C 0.365 175.079 174.900 -0.311 0.000 0.975 148 G CA 0.190 44.939 45.100 -0.585 0.000 0.642 148 G HN 1.339 nan 8.290 nan 0.000 0.536 149 G N -0.914 107.729 108.800 -0.262 0.000 2.887 149 G HA2 0.777 4.737 3.960 0.000 0.000 0.277 149 G HA3 0.777 4.737 3.960 0.000 0.000 0.277 149 G C 0.327 175.151 174.900 -0.128 0.000 1.346 149 G CA 0.240 45.246 45.100 -0.157 0.000 1.058 149 G HN 1.066 nan 8.290 nan 0.000 0.535 150 K N -1.265 119.086 120.400 -0.083 0.000 2.637 150 K HA 0.262 4.582 4.320 0.000 0.000 0.184 150 K C -0.188 176.389 176.600 -0.038 0.000 1.200 150 K CA -0.269 55.981 56.287 -0.062 0.000 1.122 150 K CB 0.395 32.860 32.500 -0.060 0.000 0.926 150 K HN 0.488 nan 8.250 nan 0.000 0.535 151 E N 1.830 122.011 120.200 -0.032 0.000 2.191 151 E HA 0.290 4.640 4.350 0.000 0.000 0.274 151 E C -0.935 175.661 176.600 -0.007 0.000 0.948 151 E CA -0.841 55.549 56.400 -0.017 0.000 0.802 151 E CB 0.999 30.691 29.700 -0.013 0.000 1.137 151 E HN 0.124 nan 8.360 nan 0.000 0.397 152 K N 4.657 125.057 120.400 0.000 0.000 2.363 152 K HA 0.134 4.454 4.320 0.000 0.000 0.289 152 K C 0.161 176.770 176.600 0.015 0.000 1.063 152 K CA -0.085 56.208 56.287 0.009 0.000 0.967 152 K CB 0.536 33.041 32.500 0.009 0.000 0.987 152 K HN 0.526 nan 8.250 nan 0.000 0.473 153 I N 2.399 122.985 120.570 0.027 0.000 3.873 153 I HA 0.066 4.236 4.170 0.000 0.000 0.284 153 I C 0.687 176.829 176.117 0.040 0.000 1.186 153 I CA 0.316 61.636 61.300 0.033 0.000 1.362 153 I CB -0.234 37.792 38.000 0.043 0.000 1.432 153 I HN 0.430 nan 8.210 nan 0.000 0.454 154 L N 0.832 122.090 121.223 0.058 0.000 2.399 154 L HA 0.545 4.885 4.340 0.000 0.000 0.266 154 L C 0.936 177.833 176.870 0.045 0.000 1.114 154 L CA -0.411 54.466 54.840 0.061 0.000 0.804 154 L CB 0.956 43.075 42.059 0.100 0.000 1.146 154 L HN 0.089 nan 8.230 nan 0.000 0.451 155 G N -0.584 108.234 108.800 0.030 0.000 2.563 155 G HA2 0.265 4.225 3.960 0.000 0.000 0.283 155 G HA3 0.265 4.225 3.960 0.000 0.000 0.283 155 G C 0.869 175.788 174.900 0.031 0.000 1.309 155 G CA 0.201 45.313 45.100 0.020 0.000 1.022 155 G HN 0.722 nan 8.290 nan 0.000 0.501 156 T N -1.820 112.748 114.554 0.024 0.000 3.160 156 T HA -0.035 4.315 4.350 0.000 0.000 0.257 156 T C 0.693 175.398 174.700 0.008 0.000 1.147 156 T CA 0.223 62.340 62.100 0.029 0.000 1.064 156 T CB -0.432 68.456 68.868 0.033 0.000 0.949 156 T HN 0.472 nan 8.240 nan 0.000 0.526 157 N N 2.886 121.580 118.700 -0.010 0.000 2.777 157 N HA -0.098 4.642 4.740 0.000 0.000 0.301 157 N C -2.485 173.004 175.510 -0.034 0.000 1.107 157 N CA 0.688 53.723 53.050 -0.026 0.000 0.790 157 N CB -0.460 38.026 38.487 -0.002 0.000 0.980 157 N HN 0.461 nan 8.380 nan 0.000 0.584 158 P HA 0.437 nan 4.420 nan 0.000 0.279 158 P C 0.074 177.342 177.300 -0.053 0.000 1.276 158 P CA -0.542 62.515 63.100 -0.072 0.000 0.801 158 P CB 1.482 33.124 31.700 -0.097 0.000 1.127 159 I N -1.003 119.532 120.570 -0.058 0.000 2.692 159 I HA 0.616 4.786 4.170 0.000 0.000 0.293 159 I C -1.807 174.293 176.117 -0.028 0.000 1.200 159 I CA -0.980 60.302 61.300 -0.031 0.000 1.036 159 I CB 1.881 39.874 38.000 -0.013 0.000 1.258 159 I HN 0.427 nan 8.210 nan 0.000 0.421 160 A N 8.217 131.035 122.820 -0.003 0.000 2.374 160 A HA 0.841 5.161 4.320 0.000 0.000 0.305 160 A C -1.366 176.253 177.584 0.059 0.000 1.053 160 A CA -0.469 51.572 52.037 0.007 0.000 0.726 160 A CB 1.222 20.220 19.000 -0.002 0.000 1.229 160 A HN 0.617 nan 8.150 nan 0.000 0.431 161 I N 1.480 122.110 120.570 0.100 0.000 2.545 161 I HA 0.703 4.873 4.170 0.000 0.000 0.292 161 I C 0.141 176.390 176.117 0.219 0.000 1.040 161 I CA -0.466 60.963 61.300 0.215 0.000 1.068 161 I CB 2.252 40.460 38.000 0.347 0.000 1.251 161 I HN 0.785 nan 8.210 nan 0.000 0.424 162 A N 6.194 129.157 122.820 0.238 0.000 2.520 162 A HA 0.938 5.258 4.320 0.000 0.000 0.298 162 A C -1.279 176.468 177.584 0.272 0.000 1.051 162 A CA -0.410 51.706 52.037 0.132 0.000 0.690 162 A CB 1.365 20.387 19.000 0.036 0.000 1.281 162 A HN 0.664 nan 8.150 nan 0.000 0.402 163 F N -0.152 119.967 119.950 0.282 0.000 2.741 163 F HA 0.803 5.330 4.527 0.000 0.000 0.311 163 F C -0.750 175.186 175.800 0.227 0.000 1.149 163 F CA -0.988 57.167 58.000 0.259 0.000 0.930 163 F CB 1.393 40.606 39.000 0.354 0.000 1.312 163 F HN 0.713 nan 8.300 nan 0.000 0.450 164 K N 0.643 121.296 120.400 0.422 0.000 2.482 164 K HA 0.901 5.221 4.320 0.000 0.000 0.257 164 K C -0.698 176.033 176.600 0.218 0.000 0.969 164 K CA -0.857 55.582 56.287 0.254 0.000 0.842 164 K CB 2.406 34.995 32.500 0.149 0.000 1.359 164 K HN 0.997 nan 8.250 nan 0.000 0.441 165 G N 0.329 109.213 108.800 0.140 0.000 2.782 165 G HA2 0.130 4.090 3.960 0.000 0.000 0.201 165 G HA3 0.130 4.090 3.960 0.000 0.000 0.201 165 G C -0.007 174.948 174.900 0.091 0.000 1.374 165 G CA -0.729 44.421 45.100 0.082 0.000 1.039 165 G HN 0.696 nan 8.290 nan 0.000 0.576 166 N N -0.734 118.009 118.700 0.073 0.000 2.376 166 N HA -0.010 4.730 4.740 0.000 0.000 0.177 166 N C 1.543 177.064 175.510 0.020 0.000 1.024 166 N CA 0.767 53.845 53.050 0.048 0.000 0.893 166 N CB 0.321 38.832 38.487 0.040 0.000 0.980 166 N HN 0.147 nan 8.380 nan 0.000 0.439 167 K N -0.561 119.860 120.400 0.035 0.000 2.367 167 K HA 0.228 4.548 4.320 0.000 0.000 0.198 167 K C -0.345 176.106 176.600 -0.248 0.000 1.132 167 K CA 0.443 56.661 56.287 -0.115 0.000 0.941 167 K CB 0.312 32.750 32.500 -0.103 0.000 1.052 167 K HN 0.021 nan 8.250 nan 0.000 0.507 168 Y N 0.439 120.745 120.300 0.011 0.000 2.509 168 Y HA 0.469 5.019 4.550 -0.000 0.000 0.341 168 Y C -0.332 175.579 175.900 0.019 0.000 1.038 168 Y CA -0.998 57.111 58.100 0.014 0.000 1.089 168 Y CB 1.757 40.230 38.460 0.022 0.000 1.241 168 Y HN -0.382 nan 8.280 nan 0.000 0.468 169 K N 2.050 122.543 120.400 0.156 0.000 2.207 169 K HA 0.498 4.818 4.320 0.000 0.000 0.255 169 K C -1.779 174.851 176.600 0.049 0.000 0.941 169 K CA -0.775 55.556 56.287 0.073 0.000 0.825 169 K CB 1.961 34.466 32.500 0.010 0.000 1.119 169 K HN 0.543 nan 8.250 nan 0.000 0.430 170 F N 1.114 120.897 119.950 -0.278 0.000 2.493 170 F HA 0.361 4.888 4.527 0.000 0.000 0.329 170 F C -0.603 174.957 175.800 -0.400 0.000 1.126 170 F CA -0.282 57.461 58.000 -0.429 0.000 0.937 170 F CB 1.739 40.204 39.000 -0.892 0.000 1.146 170 F HN 0.366 nan 8.300 nan 0.000 0.442 171 S N 7.554 122.814 115.700 -0.734 0.000 2.312 171 S HA 0.349 4.819 4.470 0.000 0.000 0.173 171 S C -1.615 172.662 174.600 -0.537 0.000 1.488 171 S CA -0.544 57.378 58.200 -0.463 0.000 1.239 171 S CB 0.090 63.157 63.200 -0.222 0.000 1.215 171 S HN 0.698 nan 8.310 nan 0.000 0.438 172 L N 4.230 125.076 121.223 -0.628 0.000 2.313 172 L HA 0.720 5.060 4.340 0.000 0.000 0.282 172 L C -0.189 176.595 176.870 -0.144 0.000 1.092 172 L CA 0.719 55.341 54.840 -0.365 0.000 0.831 172 L CB 0.895 42.829 42.059 -0.209 0.000 1.159 172 L HN 0.583 nan 8.230 nan 0.000 0.442 176 T N -0.590 113.916 114.554 -0.080 0.000 3.148 176 T HA 0.480 4.830 4.350 0.000 0.000 0.253 176 T C 0.900 175.697 174.700 0.162 0.000 1.134 176 T CA 0.998 63.097 62.100 -0.001 0.000 1.051 176 T CB -0.338 68.623 68.868 0.154 0.000 0.959 176 T HN 1.889 nan 8.240 nan 0.000 0.525 177 A N 1.194 124.062 122.820 0.079 0.000 2.322 177 A HA 0.606 4.926 4.320 0.000 0.000 0.269 177 A C 1.610 179.267 177.584 0.123 0.000 1.094 177 A CA -0.378 51.730 52.037 0.119 0.000 0.807 177 A CB 0.473 19.518 19.000 0.076 0.000 1.047 177 A HN 0.268 nan 8.150 nan 0.000 0.487 178 S N 0.127 115.919 115.700 0.153 0.000 2.382 178 S HA 0.012 4.482 4.470 0.000 0.000 0.228 178 S C 0.708 175.362 174.600 0.091 0.000 1.027 178 S CA 1.604 59.890 58.200 0.144 0.000 0.991 178 S CB -0.324 62.953 63.200 0.128 0.000 0.823 178 S HN 0.697 nan 8.310 nan 0.000 0.469 179 I N -0.762 119.851 120.570 0.072 0.000 2.800 179 I HA 0.478 4.648 4.170 0.000 0.000 0.294 179 I C -1.683 174.464 176.117 0.050 0.000 1.538 179 I CA -0.981 60.353 61.300 0.057 0.000 1.010 179 I CB 1.492 39.524 38.000 0.054 0.000 1.381 179 I HN 0.110 nan 8.210 nan 0.000 0.462 180 A N 5.567 128.415 122.820 0.047 0.000 2.322 180 A HA 0.412 4.732 4.320 0.000 0.000 0.269 180 A C 0.978 178.580 177.584 0.029 0.000 1.094 180 A CA -0.300 51.761 52.037 0.041 0.000 0.807 180 A CB 0.833 19.861 19.000 0.046 0.000 1.047 180 A HN 0.935 nan 8.150 nan 0.000 0.487 181 R N 1.413 121.926 120.500 0.021 0.000 2.120 181 R HA -0.124 4.216 4.340 0.000 0.000 0.234 181 R C 1.934 178.237 176.300 0.005 0.000 1.123 181 R CA 1.768 57.875 56.100 0.012 0.000 0.975 181 R CB -0.537 29.768 30.300 0.007 0.000 0.866 181 R HN 0.899 nan 8.270 nan 0.000 0.446 182 G N 0.942 109.740 108.800 -0.002 0.000 2.446 182 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 182 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 182 G C 1.380 176.285 174.900 0.008 0.000 1.168 182 G CA 0.771 45.868 45.100 -0.006 0.000 0.771 182 G HN 0.292 nan 8.290 nan 0.000 0.551 183 K N 0.044 120.454 120.400 0.018 0.000 2.211 183 K HA 0.091 4.411 4.320 0.000 0.000 0.203 183 K C 2.473 179.085 176.600 0.021 0.000 1.050 183 K CA 0.487 56.788 56.287 0.023 0.000 0.945 183 K CB -0.179 32.340 32.500 0.032 0.000 0.732 183 K HN 0.394 nan 8.250 nan 0.000 0.451 184 I N 0.843 121.425 120.570 0.019 0.000 2.315 184 I HA -0.264 3.906 4.170 0.000 0.000 0.248 184 I C 2.022 178.147 176.117 0.013 0.000 1.117 184 I CA 0.499 61.809 61.300 0.017 0.000 1.404 184 I CB -0.171 37.839 38.000 0.017 0.000 1.071 184 I HN 0.137 nan 8.210 nan 0.000 0.419 185 L N 0.804 122.033 121.223 0.010 0.000 2.027 185 L HA -0.180 4.160 4.340 0.000 0.000 0.206 185 L C 2.499 179.375 176.870 0.010 0.000 1.074 185 L CA 1.795 56.640 54.840 0.008 0.000 0.745 185 L CB -1.035 41.027 42.059 0.004 0.000 0.898 185 L HN 0.154 nan 8.230 nan 0.000 0.433 186 E N -0.419 119.788 120.200 0.012 0.000 2.085 186 E HA -0.196 4.154 4.350 0.000 0.000 0.194 186 E C 2.186 178.794 176.600 0.013 0.000 0.994 186 E CA 1.447 57.855 56.400 0.014 0.000 0.801 186 E CB -0.222 29.488 29.700 0.016 0.000 0.743 186 E HN 0.415 nan 8.360 nan 0.000 0.453 187 A N 0.204 123.032 122.820 0.014 0.000 2.024 187 A HA -0.161 4.159 4.320 0.000 0.000 0.220 187 A C 2.086 179.677 177.584 0.011 0.000 1.164 187 A CA 1.480 53.525 52.037 0.013 0.000 0.643 187 A CB -0.612 18.397 19.000 0.015 0.000 0.806 187 A HN 0.379 nan 8.150 nan 0.000 0.451 188 L N -0.478 120.751 121.223 0.010 0.000 2.044 188 L HA -0.001 4.339 4.340 0.000 0.000 0.205 188 L C 2.276 179.151 176.870 0.008 0.000 1.075 188 L CA 1.742 56.587 54.840 0.009 0.000 0.747 188 L CB -0.844 41.219 42.059 0.008 0.000 0.903 188 L HN 0.340 nan 8.230 nan 0.000 0.435 189 R N -0.004 120.501 120.500 0.009 0.000 2.097 189 R HA -0.169 4.171 4.340 0.000 0.000 0.236 189 R C 1.988 178.294 176.300 0.009 0.000 1.135 189 R CA 1.983 58.089 56.100 0.010 0.000 0.934 189 R CB -0.318 29.989 30.300 0.011 0.000 0.846 189 R HN 0.335 nan 8.270 nan 0.000 0.431 190 K N 0.972 121.378 120.400 0.010 0.000 2.555 190 K HA -0.043 4.277 4.320 0.000 0.000 0.193 190 K C -0.037 176.568 176.600 0.008 0.000 1.032 190 K CA 0.386 56.679 56.287 0.009 0.000 1.004 190 K CB 0.077 32.583 32.500 0.010 0.000 0.804 190 K HN 0.167 nan 8.250 nan 0.000 0.496 191 K N 1.057 121.462 120.400 0.008 0.000 3.078 191 K HA -0.209 4.111 4.320 0.000 0.000 0.261 191 K C 0.368 176.972 176.600 0.007 0.000 0.947 191 K CA 0.752 57.043 56.287 0.007 0.000 0.702 191 K CB -1.903 30.601 32.500 0.006 0.000 1.318 191 K HN 0.457 nan 8.250 nan 0.000 0.473 192 I N -3.654 116.921 120.570 0.009 0.000 3.944 192 I HA 0.491 4.661 4.170 0.000 0.000 0.259 192 I C 0.275 176.398 176.117 0.010 0.000 1.337 192 I CA -1.294 60.011 61.300 0.009 0.000 1.104 192 I CB 0.965 38.971 38.000 0.010 0.000 1.465 192 I HN -0.192 nan 8.210 nan 0.000 0.564 193 K N 0.269 120.675 120.400 0.011 0.000 2.139 193 K HA 0.594 4.915 4.320 0.000 0.000 0.243 193 K C -1.137 175.472 176.600 0.015 0.000 0.983 193 K CA -0.628 55.666 56.287 0.012 0.000 0.890 193 K CB 1.598 34.105 32.500 0.012 0.000 1.090 193 K HN 0.437 nan 8.250 nan 0.000 0.445 194 I N 2.669 123.249 120.570 0.017 0.000 2.460 194 I HA 0.331 4.501 4.170 0.000 0.000 0.298 194 I C -2.281 173.851 176.117 0.024 0.000 0.989 194 I CA -2.495 58.818 61.300 0.021 0.000 1.173 194 I CB 1.318 39.331 38.000 0.022 0.000 1.338 194 I HN 0.503 nan 8.210 nan 0.000 0.456 195 P HA -0.047 nan 4.420 nan 0.000 0.268 195 P C -0.963 176.358 177.300 0.035 0.000 1.189 195 P CA 0.182 63.302 63.100 0.034 0.000 0.771 195 P CB 0.241 31.966 31.700 0.042 0.000 0.822 196 E N 0.785 121.007 120.200 0.036 0.000 2.383 196 E HA 0.288 4.638 4.350 0.000 0.000 0.264 196 E C 0.795 177.421 176.600 0.043 0.000 1.050 196 E CA 0.148 56.569 56.400 0.035 0.000 0.896 196 E CB 0.051 29.771 29.700 0.032 0.000 0.982 196 E HN 0.729 nan 8.360 nan 0.000 0.424 197 G N 2.160 110.983 108.800 0.040 0.000 2.372 197 G HA2 -0.294 3.666 3.960 0.000 0.000 0.297 197 G HA3 -0.294 3.666 3.960 0.000 0.000 0.297 197 G C 0.337 175.273 174.900 0.060 0.000 1.005 197 G CA 0.130 45.259 45.100 0.048 0.000 1.173 197 G HN 0.621 nan 8.290 nan 0.000 0.511 198 C N -0.725 118.607 119.300 0.053 0.000 3.480 198 C HA 0.790 5.250 4.460 0.000 0.000 0.480 198 C C 1.371 176.392 174.990 0.052 0.000 1.410 198 C CA 1.050 60.105 59.018 0.062 0.000 2.172 198 C CB -0.076 27.699 27.740 0.058 0.000 3.162 198 C HN 1.503 nan 8.230 nan 0.000 0.635 199 A N 0.342 123.183 122.820 0.035 0.000 2.572 199 A HA 0.750 5.070 4.320 0.000 0.000 0.295 199 A C -0.664 176.925 177.584 0.008 0.000 1.072 199 A CA -0.105 51.947 52.037 0.023 0.000 0.691 199 A CB 0.844 19.857 19.000 0.022 0.000 1.291 199 A HN 0.531 nan 8.150 nan 0.000 0.404 200 V N -1.147 118.765 119.914 -0.002 0.000 3.302 200 V HA 0.917 5.037 4.120 0.000 0.000 0.304 200 V C -0.387 175.700 176.094 -0.010 0.000 1.209 200 V CA -0.326 61.965 62.300 -0.014 0.000 1.032 200 V CB 1.488 33.292 31.823 -0.032 0.000 1.219 200 V HN 1.053 nan 8.190 nan 0.000 0.469 201 D N -1.875 118.516 120.400 -0.015 0.000 2.689 201 D HA 0.375 5.015 4.640 0.000 0.000 0.255 201 D C 0.697 176.988 176.300 -0.015 0.000 1.113 201 D CA -0.767 53.226 54.000 -0.012 0.000 1.115 201 D CB 1.141 41.934 40.800 -0.010 0.000 1.334 201 D HN 0.467 nan 8.370 nan 0.000 0.621 202 K N -0.495 119.898 120.400 -0.012 0.000 2.108 202 K HA -0.298 4.022 4.320 0.000 0.000 0.219 202 K C 0.897 177.486 176.600 -0.018 0.000 1.054 202 K CA 2.559 58.838 56.287 -0.013 0.000 0.945 202 K CB -0.345 32.148 32.500 -0.011 0.000 0.728 202 K HN 0.528 nan 8.250 nan 0.000 0.462 203 D N -2.337 118.051 120.400 -0.020 0.000 2.166 203 D HA 0.041 4.681 4.640 0.000 0.000 0.295 203 D C 1.261 177.540 176.300 -0.035 0.000 1.145 203 D CA 1.023 55.007 54.000 -0.026 0.000 0.901 203 D CB 0.256 41.041 40.800 -0.025 0.000 0.957 203 D HN 0.157 nan 8.370 nan 0.000 0.301 204 G N -1.115 107.660 108.800 -0.041 0.000 3.581 204 G HA2 0.117 4.077 3.960 0.000 0.000 0.248 204 G HA3 0.117 4.077 3.960 0.000 0.000 0.248 204 G C -0.369 174.498 174.900 -0.055 0.000 1.037 204 G CA -0.311 44.755 45.100 -0.057 0.000 0.902 204 G HN 0.045 nan 8.290 nan 0.000 0.512 205 K N 1.980 122.356 120.400 -0.040 0.000 2.368 205 K HA 0.250 4.570 4.320 0.000 0.000 0.282 205 K C -2.439 174.145 176.600 -0.027 0.000 1.035 205 K CA -1.710 54.557 56.287 -0.033 0.000 0.973 205 K CB 1.156 33.642 32.500 -0.024 0.000 0.957 205 K HN 0.002 nan 8.250 nan 0.000 0.474 206 P HA -0.085 nan 4.420 nan 0.000 0.269 206 P C -0.192 177.104 177.300 -0.006 0.000 1.200 206 P CA 0.498 63.590 63.100 -0.013 0.000 0.779 206 P CB 0.489 32.184 31.700 -0.008 0.000 0.841 207 T N -1.030 113.524 114.554 0.001 0.000 2.957 207 T HA 0.422 4.772 4.350 0.000 0.000 0.336 207 T C 0.290 174.996 174.700 0.009 0.000 1.462 207 T CA -0.243 61.859 62.100 0.003 0.000 1.073 207 T CB 0.575 69.443 68.868 0.001 0.000 1.319 207 T HN 0.421 nan 8.240 nan 0.000 0.485 208 T N -0.204 114.355 114.554 0.010 0.000 3.010 208 T HA 0.279 4.629 4.350 0.000 0.000 0.257 208 T C 0.251 174.958 174.700 0.011 0.000 1.020 208 T CA -0.174 61.934 62.100 0.013 0.000 0.938 208 T CB 0.015 68.891 68.868 0.013 0.000 1.049 208 T HN 0.541 nan 8.240 nan 0.000 0.522 209 D N 2.641 123.046 120.400 0.008 0.000 2.312 209 D HA 0.276 4.916 4.640 0.000 0.000 0.252 209 D C -1.667 174.638 176.300 0.008 0.000 1.150 209 D CA -2.399 51.605 54.000 0.007 0.000 0.870 209 D CB 1.701 42.504 40.800 0.005 0.000 1.153 209 D HN -0.083 nan 8.370 nan 0.000 0.457 210 P HA -0.089 nan 4.420 nan 0.000 0.218 210 P C 0.871 178.175 177.300 0.007 0.000 1.149 210 P CA 1.280 64.386 63.100 0.009 0.000 0.817 210 P CB 0.121 31.827 31.700 0.010 0.000 0.785 211 A N 0.457 123.280 122.820 0.005 0.000 1.841 211 A HA -0.247 4.073 4.320 0.000 0.000 0.216 211 A C 2.148 179.734 177.584 0.003 0.000 1.199 211 A CA 2.105 54.145 52.037 0.004 0.000 0.621 211 A CB -1.287 17.715 19.000 0.003 0.000 0.835 211 A HN 0.092 nan 8.150 nan 0.000 0.445 212 K N -0.352 120.050 120.400 0.002 0.000 2.103 212 K HA -0.092 4.228 4.320 0.000 0.000 0.207 212 K C 2.219 178.820 176.600 0.001 0.000 1.048 212 K CA 1.191 57.478 56.287 0.000 0.000 0.930 212 K CB -0.338 32.161 32.500 -0.001 0.000 0.716 212 K HN 0.475 nan 8.250 nan 0.000 0.444 213 A N 0.970 123.793 122.820 0.004 0.000 1.902 213 A HA -0.140 4.180 4.320 0.000 0.000 0.217 213 A C 1.929 179.516 177.584 0.006 0.000 1.181 213 A CA 1.157 53.197 52.037 0.006 0.000 0.623 213 A CB -0.382 18.624 19.000 0.011 0.000 0.818 213 A HN 0.082 nan 8.150 nan 0.000 0.443 214 L N 0.101 121.327 121.223 0.005 0.000 2.083 214 L HA -0.101 4.239 4.340 0.000 0.000 0.209 214 L C 1.923 178.794 176.870 0.002 0.000 1.083 214 L CA 1.651 56.494 54.840 0.004 0.000 0.752 214 L CB -1.518 40.543 42.059 0.003 0.000 0.899 214 L HN 0.500 nan 8.230 nan 0.000 0.433 215 E N -0.877 119.323 120.200 0.000 0.000 2.463 215 E HA 0.116 4.466 4.350 0.000 0.000 0.191 215 E C 1.097 177.695 176.600 -0.003 0.000 1.083 215 E CA 0.241 56.640 56.400 -0.002 0.000 0.872 215 E CB 0.208 29.906 29.700 -0.003 0.000 0.966 215 E HN 0.495 nan 8.360 nan 0.000 0.491 216 G N -0.379 108.420 108.800 -0.002 0.000 3.291 216 G HA2 0.350 4.310 3.960 0.000 0.000 0.173 216 G HA3 0.350 4.310 3.960 0.000 0.000 0.173 216 G C -0.960 173.939 174.900 -0.002 0.000 1.099 216 G CA -0.320 44.777 45.100 -0.005 0.000 0.794 216 G HN 0.185 nan 8.290 nan 0.000 0.651 217 C N -0.319 118.980 119.300 -0.002 0.000 2.707 217 C HA 0.701 5.161 4.460 0.000 0.000 0.313 217 C C 0.121 175.119 174.990 0.014 0.000 1.209 217 C CA -0.479 58.542 59.018 0.004 0.000 1.635 217 C CB 0.865 28.602 27.740 -0.004 0.000 2.206 217 C HN 0.495 nan 8.230 nan 0.000 0.485 218 I N 2.229 122.815 120.570 0.026 0.000 2.612 218 I HA 0.402 4.572 4.170 0.000 0.000 0.295 218 I C -0.349 175.799 176.117 0.051 0.000 1.011 218 I CA -0.177 61.147 61.300 0.041 0.000 1.326 218 I CB 0.680 38.709 38.000 0.049 0.000 1.427 218 I HN 0.369 nan 8.210 nan 0.000 0.537 219 L N 5.479 126.744 121.223 0.069 0.000 2.334 219 L HA 0.502 4.842 4.340 0.000 0.000 0.272 219 L C -2.330 174.624 176.870 0.140 0.000 1.020 219 L CA -1.861 53.032 54.840 0.088 0.000 0.812 219 L CB 1.222 43.329 42.059 0.080 0.000 1.264 219 L HN 0.267 nan 8.230 nan 0.000 0.439 220 P HA 0.008 nan 4.420 nan 0.000 0.271 220 P C 0.129 177.577 177.300 0.246 0.000 1.244 220 P CA -0.118 63.129 63.100 0.244 0.000 0.793 220 P CB 0.368 32.222 31.700 0.256 0.000 0.984 221 F N -1.103 118.897 119.950 0.083 0.000 2.147 221 F HA 0.303 4.830 4.527 0.000 0.000 0.291 221 F C 1.403 177.240 175.800 0.061 0.000 1.093 221 F CA 0.670 58.710 58.000 0.067 0.000 1.263 221 F CB -1.040 37.992 39.000 0.053 0.000 1.036 221 F HN 0.221 nan 8.300 nan 0.000 0.481 222 G N 0.634 108.825 108.800 -1.016 0.000 4.126 222 G HA2 0.463 4.423 3.960 0.000 0.000 0.282 222 G HA3 0.463 4.423 3.960 0.000 0.000 0.282 222 G C 0.756 175.414 174.900 -0.404 0.000 1.221 222 G CA -0.051 44.621 45.100 -0.715 0.000 1.527 222 G HN 0.849 nan 8.290 nan 0.000 0.612 223 G N 2.186 110.862 108.800 -0.206 0.000 2.632 223 G HA2 -0.306 3.654 3.960 0.000 0.000 0.322 223 G HA3 -0.306 3.654 3.960 0.000 0.000 0.322 223 G C -0.651 174.023 174.900 -0.376 0.000 1.326 223 G CA 0.510 45.495 45.100 -0.191 0.000 0.986 223 G HN 0.383 nan 8.290 nan 0.000 0.541 224 P HA 0.036 nan 4.420 nan 0.000 0.218 224 P C 1.813 178.978 177.300 -0.225 0.000 1.149 224 P CA 1.947 64.644 63.100 -0.671 0.000 0.817 224 P CB -0.069 31.180 31.700 -0.751 0.000 0.785 225 K N -0.628 119.608 120.400 -0.273 0.000 2.001 225 K HA -0.031 4.289 4.320 0.000 0.000 0.208 225 K C 2.391 178.840 176.600 -0.251 0.000 1.048 225 K CA 1.572 57.722 56.287 -0.227 0.000 0.932 225 K CB -1.115 31.255 32.500 -0.218 0.000 0.715 225 K HN 0.113 nan 8.250 nan 0.000 0.437 226 G N 0.631 109.172 108.800 -0.432 0.000 2.450 226 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 226 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 226 G C 1.405 176.274 174.900 -0.051 0.000 1.130 226 G CA 0.973 45.742 45.100 -0.551 0.000 0.760 226 G HN 0.354 nan 8.290 nan 0.000 0.557 227 Y N 1.941 122.165 120.300 -0.126 0.000 2.163 227 Y HA 0.029 4.579 4.550 0.000 0.000 0.288 227 Y C 2.626 178.523 175.900 -0.004 0.000 1.136 227 Y CA 1.322 59.414 58.100 -0.013 0.000 1.147 227 Y CB -0.766 37.702 38.460 0.013 0.000 0.987 227 Y HN 0.068 nan 8.280 nan 0.000 0.509 228 G N 0.927 109.424 108.800 -0.504 0.000 2.440 228 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 228 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 228 G C 1.704 176.449 174.900 -0.258 0.000 1.154 228 G CA 1.317 46.109 45.100 -0.513 0.000 0.767 228 G HN 0.482 nan 8.290 nan 0.000 0.552 229 L N 0.694 121.846 121.223 -0.119 0.000 2.083 229 L HA -0.027 4.313 4.340 0.000 0.000 0.209 229 L C 3.365 180.234 176.870 -0.001 0.000 1.083 229 L CA 1.039 55.868 54.840 -0.019 0.000 0.752 229 L CB -0.365 41.746 42.059 0.086 0.000 0.899 229 L HN 0.287 nan 8.230 nan 0.000 0.433 230 A N -0.355 122.480 122.820 0.025 0.000 1.969 230 A HA -0.151 4.169 4.320 0.000 0.000 0.218 230 A C 2.315 179.901 177.584 0.002 0.000 1.169 230 A CA 1.239 53.309 52.037 0.055 0.000 0.635 230 A CB -0.561 18.520 19.000 0.136 0.000 0.810 230 A HN 0.371 nan 8.150 nan 0.000 0.445 231 L N -0.933 120.242 121.223 -0.079 0.000 2.072 231 L HA -0.132 4.208 4.340 0.000 0.000 0.205 231 L C 2.975 179.802 176.870 -0.071 0.000 1.079 231 L CA 1.144 55.931 54.840 -0.089 0.000 0.752 231 L CB -0.431 41.496 42.059 -0.219 0.000 0.906 231 L HN 0.448 nan 8.230 nan 0.000 0.436 232 A N 0.326 123.096 122.820 -0.083 0.000 1.877 232 A HA -0.229 4.091 4.320 0.000 0.000 0.216 232 A C 2.087 179.649 177.584 -0.037 0.000 1.186 232 A CA 1.690 53.693 52.037 -0.057 0.000 0.620 232 A CB -0.678 18.290 19.000 -0.053 0.000 0.822 232 A HN 0.430 nan 8.150 nan 0.000 0.443 233 I N -0.395 120.158 120.570 -0.028 0.000 2.226 233 I HA -0.163 4.007 4.170 0.000 0.000 0.245 233 I C 1.591 177.690 176.117 -0.030 0.000 1.100 233 I CA 0.835 62.119 61.300 -0.027 0.000 1.374 233 I CB -0.483 37.507 38.000 -0.016 0.000 1.057 233 I HN 0.454 nan 8.210 nan 0.000 0.413 237 S N 1.038 116.707 115.700 -0.052 0.000 2.419 237 S HA -0.065 4.405 4.470 0.000 0.000 0.235 237 S C 1.580 176.148 174.600 -0.053 0.000 1.019 237 S CA 1.611 59.769 58.200 -0.070 0.000 0.982 237 S CB -0.006 63.148 63.200 -0.077 0.000 0.789 237 S HN 0.500 nan 8.310 nan 0.000 0.490 238 A N 0.977 123.776 122.820 -0.036 0.000 2.348 238 A HA 0.332 4.652 4.320 0.000 0.000 0.224 238 A C 1.653 179.228 177.584 -0.015 0.000 1.227 238 A CA -0.259 51.763 52.037 -0.025 0.000 0.885 238 A CB -0.603 18.384 19.000 -0.022 0.000 0.933 238 A HN 0.613 nan 8.150 nan 0.000 0.506 239 I N -2.886 117.675 120.570 -0.015 0.000 2.800 239 I HA -0.051 4.119 4.170 0.000 0.000 0.266 239 I C 1.604 177.720 176.117 -0.001 0.000 1.249 239 I CA 1.247 62.543 61.300 -0.008 0.000 1.458 239 I CB -0.377 37.618 38.000 -0.008 0.000 1.093 239 I HN 0.125 nan 8.210 nan 0.000 0.466 240 G N 0.699 109.501 108.800 0.003 0.000 2.920 240 G HA2 0.331 4.291 3.960 0.000 0.000 0.208 240 G HA3 0.331 4.291 3.960 0.000 0.000 0.208 240 G C 1.206 176.111 174.900 0.008 0.000 1.159 240 G CA 0.381 45.488 45.100 0.011 0.000 0.784 240 G HN 0.794 nan 8.290 nan 0.000 0.535 241 G N -1.543 107.258 108.800 0.002 0.000 2.168 241 G HA2 0.166 4.126 3.960 0.000 0.000 0.197 241 G HA3 0.166 4.126 3.960 0.000 0.000 0.197 241 G C 0.624 175.523 174.900 -0.001 0.000 0.997 241 G CA 0.275 45.376 45.100 0.001 0.000 0.658 241 G HN 1.118 nan 8.290 nan 0.000 0.513 242 A N -0.204 122.613 122.820 -0.004 0.000 2.281 242 A HA 0.653 4.973 4.320 0.000 0.000 0.271 242 A C 0.625 178.202 177.584 -0.011 0.000 1.196 242 A CA 0.176 52.207 52.037 -0.010 0.000 0.807 242 A CB 0.300 19.290 19.000 -0.017 0.000 1.138 242 A HN 0.272 nan 8.150 nan 0.000 0.506 243 E N -1.165 119.027 120.200 -0.014 0.000 2.250 243 E HA 0.489 4.839 4.350 0.000 0.000 0.265 243 E C -0.147 176.445 176.600 -0.014 0.000 1.033 243 E CA -0.316 56.077 56.400 -0.012 0.000 0.888 243 E CB 1.484 31.177 29.700 -0.011 0.000 1.151 243 E HN 0.730 nan 8.360 nan 0.000 0.412 244 V N -2.856 117.053 119.914 -0.009 0.000 3.155 244 V HA 0.889 5.009 4.120 0.000 0.000 0.313 244 V C 0.651 176.745 176.094 -0.001 0.000 1.162 244 V CA 0.128 62.424 62.300 -0.006 0.000 1.048 244 V CB 0.966 32.787 31.823 -0.004 0.000 1.092 244 V HN 0.867 nan 8.190 nan 0.000 0.447 245 G N 2.124 110.927 108.800 0.005 0.000 2.596 245 G HA2 -0.325 3.635 3.960 0.000 0.000 0.295 245 G HA3 -0.325 3.635 3.960 0.000 0.000 0.295 245 G C 0.994 175.898 174.900 0.007 0.000 1.240 245 G CA 1.536 46.644 45.100 0.012 0.000 0.985 245 G HN 2.435 nan 8.290 nan 0.000 0.555 246 T N -1.311 113.247 114.554 0.007 0.000 3.118 246 T HA 0.192 4.542 4.350 0.000 0.000 0.260 246 T C 1.767 176.467 174.700 -0.000 0.000 1.139 246 T CA 1.660 63.762 62.100 0.004 0.000 1.085 246 T CB 0.002 68.872 68.868 0.004 0.000 0.934 246 T HN 0.625 nan 8.240 nan 0.000 0.518 247 K N 1.198 121.597 120.400 -0.001 0.000 2.525 247 K HA 0.163 4.483 4.320 0.000 0.000 0.192 247 K C -0.010 176.586 176.600 -0.008 0.000 1.029 247 K CA 0.011 56.295 56.287 -0.004 0.000 1.029 247 K CB 0.100 32.598 32.500 -0.004 0.000 0.814 247 K HN 0.308 nan 8.250 nan 0.000 0.503 248 V N 2.782 122.690 119.914 -0.009 0.000 2.427 248 V HA 0.095 4.215 4.120 0.000 0.000 0.268 248 V C 0.139 176.224 176.094 -0.014 0.000 1.046 248 V CA 0.076 62.367 62.300 -0.014 0.000 0.970 248 V CB 0.451 32.264 31.823 -0.017 0.000 1.001 248 V HN 0.160 nan 8.190 nan 0.000 0.476 249 K N 2.439 122.828 120.400 -0.017 0.000 2.439 249 K HA 0.694 5.014 4.320 0.000 0.000 0.260 249 K C 0.754 177.340 176.600 -0.023 0.000 1.032 249 K CA -0.543 55.734 56.287 -0.018 0.000 0.882 249 K CB 1.909 34.400 32.500 -0.016 0.000 1.420 249 K HN 0.791 nan 8.250 nan 0.000 0.455 250 G N 0.853 109.638 108.800 -0.025 0.000 2.305 250 G HA2 -0.287 3.673 3.960 0.000 0.000 0.287 250 G HA3 -0.287 3.673 3.960 0.000 0.000 0.287 250 G C 0.548 175.429 174.900 -0.032 0.000 1.036 250 G CA 1.163 46.243 45.100 -0.034 0.000 0.887 250 G HN 0.687 nan 8.290 nan 0.000 0.505 251 T N -5.111 109.433 114.554 -0.017 0.000 3.044 251 T HA 0.610 4.960 4.350 0.000 0.000 0.250 251 T C 1.715 176.412 174.700 -0.005 0.000 1.081 251 T CA 1.215 63.326 62.100 0.018 0.000 1.040 251 T CB 0.650 69.539 68.868 0.035 0.000 0.962 251 T HN 1.429 nan 8.240 nan 0.000 0.506 252 A N 0.716 123.514 122.820 -0.036 0.000 2.701 252 A HA 0.413 4.733 4.320 0.000 0.000 0.241 252 A C 0.353 177.904 177.584 -0.055 0.000 1.231 252 A CA -0.430 51.570 52.037 -0.063 0.000 1.003 252 A CB 0.227 19.201 19.000 -0.043 0.000 1.281 252 A HN 0.331 nan 8.150 nan 0.000 0.600 253 N N 1.256 119.927 118.700 -0.047 0.000 2.511 253 N HA 0.335 5.075 4.740 0.000 0.000 0.249 253 N C -2.015 173.463 175.510 -0.053 0.000 0.971 253 N CA -2.183 50.841 53.050 -0.043 0.000 0.938 253 N CB 2.049 40.517 38.487 -0.031 0.000 1.131 253 N HN -0.040 nan 8.380 nan 0.000 0.505 254 P HA -0.112 nan 4.420 nan 0.000 0.222 254 P C 0.502 177.767 177.300 -0.060 0.000 1.147 254 P CA 0.868 63.923 63.100 -0.074 0.000 0.790 254 P CB 0.538 32.195 31.700 -0.071 0.000 0.780 255 E N -0.120 120.054 120.200 -0.044 0.000 2.494 255 E HA 0.006 4.356 4.350 0.000 0.000 0.193 255 E C 0.269 176.851 176.600 -0.031 0.000 1.074 255 E CA 0.232 56.612 56.400 -0.034 0.000 0.867 255 E CB -0.215 29.470 29.700 -0.026 0.000 0.924 255 E HN 0.066 nan 8.360 nan 0.000 0.502 256 E N 0.338 120.517 120.200 -0.036 0.000 2.266 256 E HA 0.315 4.665 4.350 0.000 0.000 0.268 256 E C -0.749 175.830 176.600 -0.035 0.000 0.879 256 E CA -0.845 55.537 56.400 -0.031 0.000 0.762 256 E CB 1.338 31.022 29.700 -0.027 0.000 1.199 256 E HN 0.093 nan 8.360 nan 0.000 0.422 257 R N 0.918 121.400 120.500 -0.028 0.000 2.401 257 R HA 0.134 4.474 4.340 0.000 0.000 0.299 257 R C 0.192 176.475 176.300 -0.028 0.000 1.064 257 R CA -0.215 55.868 56.100 -0.028 0.000 1.000 257 R CB 0.580 30.869 30.300 -0.020 0.000 0.973 257 R HN 0.432 nan 8.270 nan 0.000 0.438 258 C N 3.136 122.416 119.300 -0.033 0.000 2.653 258 C HA 0.105 4.565 4.460 0.000 0.000 0.421 258 C C 1.782 176.757 174.990 -0.025 0.000 1.334 258 C CA 0.319 59.318 59.018 -0.031 0.000 1.885 258 C CB -0.256 27.463 27.740 -0.036 0.000 2.645 258 C HN 0.923 nan 8.230 nan 0.000 0.601 259 T N 0.526 115.065 114.554 -0.026 0.000 3.209 259 T HA 0.204 4.554 4.350 0.000 0.000 0.295 259 T C 0.013 174.696 174.700 -0.028 0.000 0.977 259 T CA -0.430 61.657 62.100 -0.022 0.000 0.922 259 T CB -0.156 68.702 68.868 -0.017 0.000 1.152 259 T HN 0.793 nan 8.240 nan 0.000 0.527 260 K N 1.290 121.665 120.400 -0.042 0.000 2.149 260 K HA 0.675 4.995 4.320 0.000 0.000 0.245 260 K C 0.457 177.024 176.600 -0.056 0.000 1.024 260 K CA -0.344 55.907 56.287 -0.060 0.000 0.899 260 K CB 0.008 32.450 32.500 -0.096 0.000 1.038 260 K HN 0.183 nan 8.250 nan 0.000 0.496 261 G N 0.166 108.927 108.800 -0.065 0.000 2.533 261 G HA2 0.504 4.464 3.960 0.000 0.000 0.304 261 G HA3 0.504 4.464 3.960 0.000 0.000 0.304 261 G C -1.479 173.370 174.900 -0.085 0.000 1.263 261 G CA -0.852 44.219 45.100 -0.049 0.000 0.964 261 G HN 0.673 nan 8.290 nan 0.000 0.479 262 D N -0.115 120.249 120.400 -0.059 0.000 2.433 262 D HA 0.477 5.117 4.640 0.000 0.000 0.236 262 D C -1.158 175.018 176.300 -0.208 0.000 1.026 262 D CA -0.444 53.453 54.000 -0.172 0.000 0.884 262 D CB 3.013 43.712 40.800 -0.169 0.000 1.384 262 D HN 0.260 nan 8.370 nan 0.000 0.477 263 L N 1.117 122.124 121.223 -0.360 0.000 2.356 263 L HA 0.512 4.852 4.340 0.000 0.000 0.277 263 L C -1.717 174.882 176.870 -0.452 0.000 0.996 263 L CA -0.451 54.245 54.840 -0.241 0.000 0.822 263 L CB 1.095 43.081 42.059 -0.120 0.000 1.256 263 L HN 0.234 nan 8.230 nan 0.000 0.413 264 F N 5.660 125.603 119.950 -0.012 0.000 2.482 264 F HA 0.626 5.153 4.527 0.000 0.000 0.331 264 F C -0.120 175.675 175.800 -0.009 0.000 1.115 264 F CA -0.488 57.502 58.000 -0.018 0.000 0.955 264 F CB 1.529 40.506 39.000 -0.039 0.000 1.136 264 F HN 0.195 nan 8.300 nan 0.000 0.452 265 I N 2.627 123.285 120.570 0.145 0.000 2.498 265 I HA 0.673 4.843 4.170 0.000 0.000 0.290 265 I C -0.778 175.385 176.117 0.077 0.000 1.032 265 I CA -0.768 60.580 61.300 0.080 0.000 1.073 265 I CB 1.985 40.007 38.000 0.036 0.000 1.251 265 I HN 0.703 nan 8.210 nan 0.000 0.426 266 A N 7.748 130.596 122.820 0.046 0.000 2.330 266 A HA 0.822 5.142 4.320 0.000 0.000 0.313 266 A C -0.805 176.775 177.584 -0.008 0.000 1.124 266 A CA -0.434 51.618 52.037 0.027 0.000 0.774 266 A CB 0.755 19.769 19.000 0.024 0.000 1.198 266 A HN 0.636 nan 8.150 nan 0.000 0.465 267 I N 2.344 122.897 120.570 -0.029 0.000 2.404 267 I HA 0.283 4.453 4.170 0.000 0.000 0.293 267 I C -0.334 175.740 176.117 -0.070 0.000 0.992 267 I CA -0.782 60.481 61.300 -0.063 0.000 1.149 267 I CB 1.960 39.870 38.000 -0.150 0.000 1.315 267 I HN 0.652 nan 8.210 nan 0.000 0.446 268 N N 8.305 127.014 118.700 0.016 0.000 2.501 268 N HA 0.339 5.079 4.740 0.000 0.000 0.245 268 N C -2.104 173.517 175.510 0.185 0.000 0.974 268 N CA -2.417 50.671 53.050 0.065 0.000 0.941 268 N CB 1.677 40.214 38.487 0.084 0.000 1.122 268 N HN 0.179 nan 8.380 nan 0.000 0.507 269 P HA -0.098 nan 4.420 nan 0.000 0.223 269 P C 0.808 178.199 177.300 0.150 0.000 1.144 269 P CA 0.792 63.845 63.100 -0.079 0.000 0.783 269 P CB 0.493 31.896 31.700 -0.496 0.000 0.771 270 E N -1.029 119.274 120.200 0.172 0.000 2.204 270 E HA -0.136 4.214 4.350 0.000 0.000 0.195 270 E C 1.161 177.782 176.600 0.035 0.000 0.990 270 E CA 1.114 57.577 56.400 0.106 0.000 0.821 270 E CB -0.918 28.830 29.700 0.080 0.000 0.750 270 E HN 0.212 nan 8.360 nan 0.000 0.477 271 F N -0.999 118.936 119.950 -0.025 0.000 2.811 271 F HA 0.203 4.730 4.527 0.000 0.000 0.301 271 F C 0.276 175.792 175.800 -0.473 0.000 1.151 271 F CA 0.204 58.061 58.000 -0.239 0.000 1.412 271 F CB 0.082 38.881 39.000 -0.335 0.000 1.113 271 F HN -0.121 nan 8.300 nan 0.000 0.579 275 K N -0.109 120.356 120.400 0.109 0.000 1.985 275 K HA -0.079 4.241 4.320 0.000 0.000 0.210 275 K C 1.906 178.613 176.600 0.178 0.000 1.047 275 K CA 1.803 58.181 56.287 0.151 0.000 0.932 275 K CB -0.040 32.527 32.500 0.111 0.000 0.716 275 K HN 0.398 nan 8.250 nan 0.000 0.439 276 E N 0.888 121.156 120.200 0.114 0.000 2.153 276 E HA -0.191 4.159 4.350 0.000 0.000 0.194 276 E C 1.933 178.589 176.600 0.092 0.000 0.988 276 E CA 1.335 57.791 56.400 0.093 0.000 0.811 276 E CB -0.068 29.667 29.700 0.059 0.000 0.746 276 E HN 0.418 nan 8.360 nan 0.000 0.466 277 E N 0.204 120.467 120.200 0.105 0.000 2.046 277 E HA -0.107 4.243 4.350 0.000 0.000 0.190 277 E C 1.727 178.395 176.600 0.113 0.000 0.982 277 E CA 0.572 57.026 56.400 0.091 0.000 0.800 277 E CB -0.435 29.318 29.700 0.089 0.000 0.756 277 E HN 0.211 nan 8.360 nan 0.000 0.449 278 F N 1.599 121.557 119.950 0.013 0.000 2.171 278 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 278 F C 1.738 177.547 175.800 0.015 0.000 1.090 278 F CA 1.470 59.466 58.000 -0.007 0.000 1.293 278 F CB 0.079 39.073 39.000 -0.010 0.000 1.013 278 F HN -0.153 nan 8.300 nan 0.000 0.486 279 K N 0.039 120.461 120.400 0.037 0.000 2.001 279 K HA -0.129 4.191 4.320 0.000 0.000 0.208 279 K C 2.240 178.804 176.600 -0.060 0.000 1.048 279 K CA 1.619 57.888 56.287 -0.030 0.000 0.932 279 K CB -0.261 32.284 32.500 0.075 0.000 0.715 279 K HN 0.137 nan 8.250 nan 0.000 0.437 280 R N 0.681 121.172 120.500 -0.016 0.000 2.103 280 R HA -0.203 4.137 4.340 0.000 0.000 0.242 280 R C 2.262 178.529 176.300 -0.055 0.000 1.142 280 R CA 1.734 57.825 56.100 -0.014 0.000 0.960 280 R CB -0.189 30.113 30.300 0.004 0.000 0.858 280 R HN -0.018 nan 8.270 nan 0.000 0.439 281 K N 0.469 120.808 120.400 -0.101 0.000 2.062 281 K HA -0.062 4.258 4.320 0.000 0.000 0.205 281 K C 1.844 178.328 176.600 -0.195 0.000 1.051 281 K CA 1.002 57.210 56.287 -0.132 0.000 0.941 281 K CB -0.207 32.215 32.500 -0.129 0.000 0.719 281 K HN -0.060 nan 8.250 nan 0.000 0.440 282 V N 1.733 121.459 119.914 -0.313 0.000 2.287 282 V HA -0.277 3.843 4.120 0.000 0.000 0.248 282 V C 1.591 177.614 176.094 -0.118 0.000 1.053 282 V CA 2.288 64.431 62.300 -0.261 0.000 1.027 282 V CB -0.538 31.098 31.823 -0.311 0.000 0.646 282 V HN 0.401 nan 8.190 nan 0.000 0.447 283 D N -0.530 119.841 120.400 -0.049 0.000 2.144 283 D HA -0.148 4.492 4.640 0.000 0.000 0.199 283 D C 2.186 178.433 176.300 -0.087 0.000 0.984 283 D CA 1.092 55.109 54.000 0.029 0.000 0.834 283 D CB -0.145 40.747 40.800 0.152 0.000 0.955 283 D HN 0.553 nan 8.370 nan 0.000 0.465 284 E N 0.052 120.206 120.200 -0.076 0.000 2.021 284 E HA -0.197 4.153 4.350 0.000 0.000 0.200 284 E C 2.104 178.630 176.600 -0.123 0.000 1.015 284 E CA 0.685 57.037 56.400 -0.079 0.000 0.824 284 E CB -0.175 29.486 29.700 -0.065 0.000 0.762 284 E HN 0.096 nan 8.360 nan 0.000 0.454 285 L N 0.935 122.078 121.223 -0.134 0.000 2.046 285 L HA -0.174 4.166 4.340 0.000 0.000 0.208 285 L C 2.095 178.855 176.870 -0.182 0.000 1.077 285 L CA 1.578 56.338 54.840 -0.133 0.000 0.747 285 L CB -0.251 41.737 42.059 -0.118 0.000 0.896 285 L HN 0.138 nan 8.230 nan 0.000 0.432 286 L N -0.870 120.182 121.223 -0.285 0.000 2.156 286 L HA -0.147 4.193 4.340 0.000 0.000 0.208 286 L C 2.177 178.648 176.870 -0.664 0.000 1.095 286 L CA 1.384 55.956 54.840 -0.446 0.000 0.770 286 L CB -0.621 41.126 42.059 -0.520 0.000 0.914 286 L HN 0.370 nan 8.230 nan 0.000 0.439 287 D N 0.222 120.218 120.400 -0.673 0.000 2.117 287 D HA -0.265 4.375 4.640 0.000 0.000 0.198 287 D C 2.094 178.302 176.300 -0.154 0.000 0.982 287 D CA 1.206 54.987 54.000 -0.365 0.000 0.828 287 D CB 0.232 40.964 40.800 -0.113 0.000 0.967 287 D HN 0.271 nan 8.370 nan 0.000 0.464 288 E N -0.375 119.744 120.200 -0.134 0.000 2.077 288 E HA -0.162 4.188 4.350 0.000 0.000 0.193 288 E C 2.043 178.604 176.600 -0.066 0.000 0.989 288 E CA 0.820 57.175 56.400 -0.076 0.000 0.800 288 E CB -0.004 29.655 29.700 -0.068 0.000 0.746 288 E HN 0.273 nan 8.360 nan 0.000 0.452 289 I N 1.394 121.911 120.570 -0.087 0.000 2.113 289 I HA -0.257 3.913 4.170 0.000 0.000 0.238 289 I C 2.306 178.402 176.117 -0.034 0.000 1.070 289 I CA 1.390 62.657 61.300 -0.055 0.000 1.332 289 I CB -0.982 36.987 38.000 -0.052 0.000 1.044 289 I HN 0.147 nan 8.210 nan 0.000 0.402 290 K N 0.748 121.120 120.400 -0.046 0.000 2.280 290 K HA -0.133 4.187 4.320 0.000 0.000 0.202 290 K C 1.367 177.980 176.600 0.023 0.000 1.047 290 K CA 0.849 57.143 56.287 0.010 0.000 0.942 290 K CB -0.289 32.245 32.500 0.057 0.000 0.739 290 K HN 0.372 nan 8.250 nan 0.000 0.457 291 N N 0.411 119.115 118.700 0.006 0.000 2.280 291 N HA -0.028 4.712 4.740 0.000 0.000 0.192 291 N C 0.287 175.802 175.510 0.007 0.000 1.109 291 N CA 0.040 53.099 53.050 0.015 0.000 0.855 291 N CB 0.328 38.825 38.487 0.016 0.000 0.974 291 N HN 0.115 nan 8.380 nan 0.000 0.482 292 S N 0.245 115.944 115.700 -0.001 0.000 2.606 292 S HA 0.144 4.614 4.470 0.000 0.000 0.257 292 S C 0.370 174.971 174.600 0.002 0.000 1.327 292 S CA -0.512 57.686 58.200 -0.004 0.000 0.984 292 S CB 1.087 64.280 63.200 -0.012 0.000 0.941 292 S HN -0.009 nan 8.310 nan 0.000 0.576 293 E N 2.392 122.591 120.200 -0.001 0.000 2.328 293 E HA 0.221 4.571 4.350 0.000 0.000 0.265 293 E C -2.101 174.501 176.600 0.003 0.000 1.057 293 E CA -1.246 55.156 56.400 0.003 0.000 0.916 293 E CB -0.141 29.559 29.700 -0.001 0.000 0.993 293 E HN 0.425 nan 8.360 nan 0.000 0.446 294 P HA 0.086 nan 4.420 nan 0.000 0.271 294 P C -0.239 177.081 177.300 0.034 0.000 1.218 294 P CA -0.131 62.991 63.100 0.036 0.000 0.780 294 P CB 0.839 32.577 31.700 0.063 0.000 0.901 295 A N 2.716 125.547 122.820 0.019 0.000 2.523 295 A HA 0.069 4.389 4.320 0.000 0.000 0.251 295 A C 1.366 179.046 177.584 0.160 0.000 1.706 295 A CA 0.282 52.328 52.037 0.016 0.000 0.847 295 A CB -0.641 18.236 19.000 -0.205 0.000 1.571 295 A HN 0.603 nan 8.150 nan 0.000 0.625 296 E N -0.401 119.948 120.200 0.248 0.000 1.969 296 E HA 0.042 4.392 4.350 0.000 0.000 0.204 296 E C 1.342 178.067 176.600 0.207 0.000 0.982 296 E CA 1.466 58.002 56.400 0.226 0.000 0.871 296 E CB -0.473 29.372 29.700 0.242 0.000 0.815 296 E HN 0.658 nan 8.360 nan 0.000 0.527 297 G N -0.341 108.571 108.800 0.187 0.000 4.125 297 G HA2 0.349 4.309 3.960 0.000 0.000 0.301 297 G HA3 0.349 4.309 3.960 0.000 0.000 0.301 297 G C -0.725 174.096 174.900 -0.131 0.000 1.273 297 G CA -0.398 44.698 45.100 -0.006 0.000 1.095 297 G HN -0.059 nan 8.290 nan 0.000 0.582 298 F N 0.259 120.215 119.950 0.010 0.000 2.497 298 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 298 F C 0.535 176.341 175.800 0.010 0.000 1.060 298 F CA -1.111 56.895 58.000 0.010 0.000 0.989 298 F CB 1.726 40.734 39.000 0.013 0.000 1.245 298 F HN 0.223 nan 8.300 nan 0.000 0.486 299 E N 0.909 121.235 120.200 0.210 0.000 2.210 299 E HA 0.521 4.871 4.350 0.000 0.000 0.266 299 E C -1.348 175.336 176.600 0.140 0.000 0.883 299 E CA -0.724 55.757 56.400 0.135 0.000 0.761 299 E CB 1.864 31.609 29.700 0.075 0.000 1.156 299 E HN 0.489 nan 8.360 nan 0.000 0.412 300 I N 3.996 124.626 120.570 0.099 0.000 2.533 300 I HA 0.116 4.286 4.170 0.000 0.000 0.284 300 I C -0.123 176.034 176.117 0.067 0.000 1.109 300 I CA -0.151 61.194 61.300 0.074 0.000 1.412 300 I CB 0.171 38.197 38.000 0.043 0.000 1.396 300 I HN 0.430 nan 8.210 nan 0.000 0.543 301 L N 6.999 128.261 121.223 0.064 0.000 2.333 301 L HA 0.589 4.929 4.340 0.000 0.000 0.269 301 L C -0.368 176.528 176.870 0.043 0.000 1.010 301 L CA -0.873 53.998 54.840 0.050 0.000 0.818 301 L CB 2.207 44.290 42.059 0.040 0.000 1.306 301 L HN 0.437 nan 8.230 nan 0.000 0.430 302 I N 2.413 123.005 120.570 0.038 0.000 2.353 302 I HA 0.270 4.440 4.170 0.000 0.000 0.293 302 I C -2.047 174.029 176.117 -0.068 0.000 0.992 302 I CA -1.890 59.430 61.300 0.033 0.000 1.268 302 I CB 1.652 39.700 38.000 0.079 0.000 1.387 302 I HN 0.268 nan 8.210 nan 0.000 0.478 303 P HA -0.025 nan 4.420 nan 0.000 0.259 303 P C 0.781 177.852 177.300 -0.382 0.000 1.163 303 P CA 0.930 63.839 63.100 -0.319 0.000 0.760 303 P CB 0.398 31.733 31.700 -0.608 0.000 0.762 304 G N 2.665 111.326 108.800 -0.231 0.000 2.279 304 G HA2 -0.279 3.682 3.960 0.000 0.000 0.223 304 G HA3 -0.279 3.682 3.960 0.000 0.000 0.223 304 G C 1.190 176.019 174.900 -0.118 0.000 1.015 304 G CA 0.166 45.158 45.100 -0.181 0.000 0.621 304 G HN 0.503 nan 8.290 nan 0.000 0.506 305 E N 0.299 120.444 120.200 -0.092 0.000 2.118 305 E HA -0.060 4.290 4.350 0.000 0.000 0.195 305 E C 2.517 179.078 176.600 -0.066 0.000 0.992 305 E CA 1.328 57.694 56.400 -0.057 0.000 0.804 305 E CB -0.133 29.554 29.700 -0.021 0.000 0.741 305 E HN 0.704 nan 8.360 nan 0.000 0.458 306 I N 1.055 121.581 120.570 -0.073 0.000 2.179 306 I HA -0.262 3.908 4.170 0.000 0.000 0.242 306 I C 2.081 178.118 176.117 -0.134 0.000 1.088 306 I CA 1.165 62.413 61.300 -0.086 0.000 1.357 306 I CB -0.146 37.806 38.000 -0.079 0.000 1.051 306 I HN -0.012 nan 8.210 nan 0.000 0.409 307 E N 0.413 120.508 120.200 -0.175 0.000 2.153 307 E HA -0.240 4.110 4.350 0.000 0.000 0.194 307 E C 1.901 178.405 176.600 -0.162 0.000 0.988 307 E CA 0.831 57.084 56.400 -0.246 0.000 0.811 307 E CB -0.221 29.311 29.700 -0.281 0.000 0.746 307 E HN 0.339 nan 8.360 nan 0.000 0.466 308 E N 0.902 121.033 120.200 -0.114 0.000 2.072 308 E HA -0.104 4.246 4.350 0.000 0.000 0.191 308 E C 1.768 178.323 176.600 -0.075 0.000 0.985 308 E CA 1.256 57.606 56.400 -0.084 0.000 0.801 308 E CB 0.058 29.718 29.700 -0.066 0.000 0.750 308 E HN 0.154 nan 8.360 nan 0.000 0.452 309 R N -0.094 120.362 120.500 -0.074 0.000 2.073 309 R HA 0.007 4.347 4.340 0.000 0.000 0.229 309 R C 2.099 178.359 176.300 -0.067 0.000 1.120 309 R CA 1.204 57.268 56.100 -0.060 0.000 0.967 309 R CB -0.326 29.943 30.300 -0.052 0.000 0.862 309 R HN 0.171 nan 8.270 nan 0.000 0.436 310 N N 1.157 119.799 118.700 -0.097 0.000 2.104 310 N HA -0.129 4.611 4.740 0.000 0.000 0.190 310 N C 0.637 176.092 175.510 -0.092 0.000 1.024 310 N CA 1.064 54.050 53.050 -0.107 0.000 0.853 310 N CB -0.126 38.258 38.487 -0.171 0.000 1.008 310 N HN 0.162 nan 8.380 nan 0.000 0.424 314 R N 2.036 122.554 120.500 0.030 0.000 2.362 314 R HA 0.142 4.482 4.340 0.000 0.000 0.227 314 R C 1.661 178.039 176.300 0.129 0.000 0.905 314 R CA 0.428 56.585 56.100 0.094 0.000 1.067 314 R CB 0.253 30.588 30.300 0.058 0.000 1.078 314 R HN 0.296 nan 8.270 nan 0.000 0.516 315 K N 0.549 120.991 120.400 0.070 0.000 2.286 315 K HA -0.156 4.164 4.320 0.000 0.000 0.203 315 K C 0.188 176.833 176.600 0.074 0.000 1.045 315 K CA 1.710 58.038 56.287 0.067 0.000 0.935 315 K CB 0.104 32.625 32.500 0.034 0.000 0.737 315 K HN 0.006 nan 8.250 nan 0.000 0.460 316 D N 0.642 121.083 120.400 0.068 0.000 2.402 316 D HA 0.200 4.840 4.640 0.000 0.000 0.216 316 D C 0.192 176.509 176.300 0.029 0.000 1.128 316 D CA 0.700 54.724 54.000 0.040 0.000 0.833 316 D CB 1.053 41.867 40.800 0.023 0.000 0.971 316 D HN 0.472 nan 8.370 nan 0.000 0.503 317 G N 1.085 109.927 108.800 0.071 0.000 2.528 317 G HA2 0.166 4.126 3.960 0.000 0.000 0.681 317 G HA3 0.166 4.126 3.960 0.000 0.000 0.681 317 G C -0.970 173.974 174.900 0.074 0.000 1.340 317 G CA -1.066 44.011 45.100 -0.039 0.000 0.855 317 G HN 0.093 nan 8.290 nan 0.000 0.649 318 F N -1.086 118.869 119.950 0.008 0.000 2.613 318 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 318 F C -0.107 175.701 175.800 0.013 0.000 1.075 318 F CA -1.502 56.502 58.000 0.007 0.000 0.945 318 F CB 1.680 40.684 39.000 0.006 0.000 1.310 318 F HN 0.519 nan 8.300 nan 0.000 0.467 319 E N 2.492 122.790 120.200 0.164 0.000 2.338 319 E HA 0.386 4.736 4.350 0.000 0.000 0.272 319 E C -0.819 175.869 176.600 0.148 0.000 1.029 319 E CA -0.242 56.207 56.400 0.081 0.000 0.872 319 E CB 1.360 31.099 29.700 0.065 0.000 1.015 319 E HN 0.742 nan 8.360 nan 0.000 0.417 320 I N -0.313 120.308 120.570 0.086 0.000 2.785 320 I HA 0.411 4.581 4.170 0.000 0.000 0.302 320 I C -0.292 175.874 176.117 0.081 0.000 1.069 320 I CA -1.210 60.161 61.300 0.119 0.000 1.045 320 I CB 1.790 39.868 38.000 0.130 0.000 1.236 320 I HN 0.226 nan 8.210 nan 0.000 0.429 321 D N 2.719 123.170 120.400 0.085 0.000 2.377 321 D HA 0.135 4.775 4.640 0.000 0.000 0.245 321 D C 0.681 177.029 176.300 0.080 0.000 1.196 321 D CA -0.563 53.476 54.000 0.064 0.000 0.962 321 D CB 0.992 41.827 40.800 0.059 0.000 1.127 321 D HN 0.678 nan 8.370 nan 0.000 0.471 322 K N 0.310 120.742 120.400 0.054 0.000 2.147 322 K HA -0.200 4.120 4.320 0.000 0.000 0.205 322 K C 1.617 178.303 176.600 0.144 0.000 1.049 322 K CA 1.462 57.794 56.287 0.075 0.000 0.936 322 K CB -0.472 32.040 32.500 0.019 0.000 0.722 322 K HN 0.565 nan 8.250 nan 0.000 0.446 323 N N -0.438 118.321 118.700 0.099 0.000 2.104 323 N HA -0.185 4.555 4.740 0.000 0.000 0.190 323 N C 1.539 177.110 175.510 0.102 0.000 1.024 323 N CA 1.279 54.383 53.050 0.090 0.000 0.853 323 N CB -0.150 38.374 38.487 0.062 0.000 1.008 323 N HN 0.198 nan 8.380 nan 0.000 0.424 324 L N -0.339 120.953 121.223 0.114 0.000 2.109 324 L HA -0.019 4.321 4.340 0.000 0.000 0.207 324 L C 1.867 178.813 176.870 0.126 0.000 1.086 324 L CA 1.470 56.375 54.840 0.109 0.000 0.760 324 L CB -1.267 40.862 42.059 0.116 0.000 0.910 324 L HN 0.293 nan 8.230 nan 0.000 0.437 325 Y N 0.544 120.868 120.300 0.039 0.000 2.193 325 Y HA -0.327 4.223 4.550 -0.000 0.000 0.285 325 Y C 2.360 178.283 175.900 0.039 0.000 1.166 325 Y CA 2.205 60.327 58.100 0.037 0.000 1.181 325 Y CB -0.262 38.214 38.460 0.026 0.000 0.976 325 Y HN 0.370 nan 8.280 nan 0.000 0.520 326 N N 0.201 118.984 118.700 0.138 0.000 2.084 326 N HA -0.180 4.560 4.740 0.000 0.000 0.190 326 N C 1.784 177.286 175.510 -0.012 0.000 1.030 326 N CA 1.846 54.929 53.050 0.055 0.000 0.849 326 N CB -0.538 38.004 38.487 0.092 0.000 1.012 326 N HN 0.573 nan 8.380 nan 0.000 0.423 327 Q N 0.392 120.198 119.800 0.011 0.000 2.050 327 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 327 Q C 2.235 178.223 176.000 -0.021 0.000 0.980 327 Q CA 0.932 56.735 55.803 0.000 0.000 0.840 327 Q CB -0.180 28.568 28.738 0.016 0.000 0.898 327 Q HN 0.346 nan 8.270 nan 0.000 0.424 328 L N 0.724 121.928 121.223 -0.032 0.000 2.083 328 L HA -0.193 4.147 4.340 0.000 0.000 0.209 328 L C 2.597 179.408 176.870 -0.098 0.000 1.083 328 L CA 1.097 55.913 54.840 -0.040 0.000 0.752 328 L CB -0.478 41.556 42.059 -0.041 0.000 0.899 328 L HN 0.184 nan 8.230 nan 0.000 0.433 329 K N 0.104 120.379 120.400 -0.208 0.000 2.002 329 K HA -0.204 4.116 4.320 0.000 0.000 0.209 329 K C 2.067 178.620 176.600 -0.079 0.000 1.048 329 K CA 1.382 57.543 56.287 -0.210 0.000 0.930 329 K CB 0.051 32.372 32.500 -0.298 0.000 0.714 329 K HN 0.189 nan 8.250 nan 0.000 0.438 330 E N 0.971 121.141 120.200 -0.050 0.000 2.021 330 E HA -0.227 4.123 4.350 0.000 0.000 0.200 330 E C 2.169 178.771 176.600 0.002 0.000 1.015 330 E CA 1.424 57.815 56.400 -0.015 0.000 0.824 330 E CB -0.543 29.153 29.700 -0.006 0.000 0.762 330 E HN 0.347 nan 8.360 nan 0.000 0.454 331 I N 0.810 121.384 120.570 0.006 0.000 2.113 331 I HA -0.422 3.748 4.170 0.000 0.000 0.242 331 I C 2.755 178.907 176.117 0.058 0.000 1.057 331 I CA 1.514 62.836 61.300 0.036 0.000 1.314 331 I CB -0.401 37.613 38.000 0.023 0.000 1.022 331 I HN 0.157 nan 8.210 nan 0.000 0.408 332 C N 0.257 119.585 119.300 0.046 0.000 2.413 332 C HA -0.182 4.278 4.460 0.000 0.000 0.277 332 C C 2.660 177.677 174.990 0.045 0.000 1.228 332 C CA 1.121 60.179 59.018 0.066 0.000 1.731 332 C CB -1.503 26.282 27.740 0.075 0.000 2.042 332 C HN 0.555 nan 8.230 nan 0.000 0.468 333 N N 0.818 119.529 118.700 0.020 0.000 2.061 333 N HA -0.141 4.599 4.740 0.000 0.000 0.193 333 N C 1.553 177.070 175.510 0.012 0.000 1.030 333 N CA 1.353 54.410 53.050 0.012 0.000 0.856 333 N CB -0.580 37.908 38.487 0.003 0.000 1.023 333 N HN 0.619 nan 8.380 nan 0.000 0.424 334 E N -0.142 120.068 120.200 0.016 0.000 2.333 334 E HA -0.066 4.284 4.350 0.000 0.000 0.198 334 E C 0.902 177.497 176.600 -0.008 0.000 1.007 334 E CA 0.509 56.915 56.400 0.009 0.000 0.845 334 E CB 0.040 29.754 29.700 0.023 0.000 0.766 334 E HN 0.366 nan 8.360 nan 0.000 0.507 335 L N -1.121 120.106 121.223 0.005 0.000 2.808 335 L HA 0.296 4.636 4.340 0.000 0.000 0.246 335 L C 1.069 177.938 176.870 -0.002 0.000 1.153 335 L CA -0.015 54.815 54.840 -0.017 0.000 0.956 335 L CB 0.694 42.758 42.059 0.009 0.000 1.270 335 L HN 0.125 nan 8.230 nan 0.000 0.528 336 G N 1.057 109.861 108.800 0.006 0.000 2.198 336 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 336 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 336 G C 0.052 174.968 174.900 0.027 0.000 1.025 336 G CA 0.224 45.330 45.100 0.009 0.000 0.769 336 G HN 0.251 nan 8.290 nan 0.000 0.507 337 L N -0.701 120.554 121.223 0.053 0.000 2.365 337 L HA 0.622 4.962 4.340 0.000 0.000 0.267 337 L C 0.300 177.207 176.870 0.062 0.000 1.033 337 L CA -1.272 53.624 54.840 0.092 0.000 0.802 337 L CB 1.437 43.609 42.059 0.188 0.000 1.267 337 L HN 0.130 nan 8.230 nan 0.000 0.457 338 N N 0.765 119.483 118.700 0.030 0.000 2.483 338 N HA 0.160 4.900 4.740 0.000 0.000 0.267 338 N C 0.337 175.821 175.510 -0.042 0.000 0.998 338 N CA -0.425 52.609 53.050 -0.026 0.000 0.918 338 N CB 1.294 39.739 38.487 -0.070 0.000 1.215 338 N HN 0.576 nan 8.380 nan 0.000 0.500 339 I N 3.462 124.044 120.570 0.021 0.000 2.315 339 I HA -0.185 3.985 4.170 0.000 0.000 0.251 339 I C 1.304 177.445 176.117 0.040 0.000 1.125 339 I CA 1.700 63.038 61.300 0.063 0.000 1.392 339 I CB 0.046 37.968 38.000 -0.131 0.000 1.065 339 I HN 0.644 nan 8.210 nan 0.000 0.424 340 E N 0.218 120.415 120.200 -0.005 0.000 2.472 340 E HA -0.164 4.186 4.350 0.000 0.000 0.200 340 E C 1.353 177.886 176.600 -0.111 0.000 1.046 340 E CA 0.753 57.153 56.400 -0.000 0.000 0.871 340 E CB -0.162 29.546 29.700 0.014 0.000 0.806 340 E HN 0.514 nan 8.360 nan 0.000 0.533 341 D N -1.128 119.090 120.400 -0.303 0.000 2.347 341 D HA -0.075 4.565 4.640 0.000 0.000 0.215 341 D C 0.679 176.657 176.300 -0.536 0.000 0.976 341 D CA 0.953 54.639 54.000 -0.522 0.000 0.884 341 D CB 0.203 40.499 40.800 -0.839 0.000 0.915 341 D HN 0.406 nan 8.370 nan 0.000 0.526 342 Y N -0.826 119.473 120.300 -0.002 0.000 2.736 342 Y HA 0.329 4.879 4.550 -0.000 0.000 0.272 342 Y C 0.963 176.860 175.900 -0.004 0.000 1.118 342 Y CA -0.402 57.690 58.100 -0.013 0.000 1.248 342 Y CB 1.255 39.699 38.460 -0.027 0.000 1.437 342 Y HN -0.259 nan 8.280 nan 0.000 0.481 343 I N 2.017 122.700 120.570 0.188 0.000 2.359 343 I HA 0.255 4.425 4.170 0.000 0.000 0.284 343 I C -0.830 175.363 176.117 0.126 0.000 1.018 343 I CA -0.272 61.123 61.300 0.159 0.000 1.173 343 I CB 1.179 39.347 38.000 0.281 0.000 1.326 343 I HN 0.183 nan 8.210 nan 0.000 0.462 344 E N 0.000 120.230 120.200 0.051 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.412 56.400 0.021 0.000 0.976 344 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440