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 2q4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKXXXXXX XXXXPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 A N 1.323 124.152 122.820 0.015 0.000 1.940 2 A HA -0.052 4.268 4.320 0.000 0.000 0.219 2 A C 1.557 179.144 177.584 0.005 0.000 1.176 2 A CA 1.969 54.014 52.037 0.013 0.000 0.631 2 A CB -1.282 17.722 19.000 0.006 0.000 0.814 2 A HN 0.859 nan 8.150 nan 0.000 0.446 3 N N -1.981 116.716 118.700 -0.005 0.000 2.299 3 N HA 0.234 4.974 4.740 0.000 0.000 0.187 3 N C -0.445 175.045 175.510 -0.033 0.000 1.099 3 N CA -0.001 53.036 53.050 -0.023 0.000 0.867 3 N CB 0.545 39.016 38.487 -0.027 0.000 0.974 3 N HN 0.327 nan 8.380 nan 0.000 0.477 4 L N 1.220 122.437 121.223 -0.011 0.000 2.481 4 L HA 0.482 4.822 4.340 0.000 0.000 0.255 4 L C -2.901 173.992 176.870 0.037 0.000 1.192 4 L CA -2.126 52.709 54.840 -0.009 0.000 0.924 4 L CB 0.959 43.011 42.059 -0.010 0.000 1.179 4 L HN -0.229 nan 8.230 nan 0.000 0.491 5 P HA 0.178 nan 4.420 nan 0.000 0.267 5 P C -0.574 176.801 177.300 0.125 0.000 1.205 5 P CA 0.211 63.381 63.100 0.116 0.000 0.765 5 P CB 0.489 32.298 31.700 0.182 0.000 0.828 6 T N 3.257 117.853 114.554 0.070 0.000 2.749 6 T HA 0.270 4.620 4.350 0.000 0.000 0.295 6 T C 0.050 174.754 174.700 0.007 0.000 0.936 6 T CA -0.132 61.993 62.100 0.042 0.000 1.060 6 T CB 0.101 68.978 68.868 0.015 0.000 0.904 6 T HN 0.027 nan 8.240 nan 0.000 0.500 7 V N 5.547 125.446 119.914 -0.024 0.000 2.357 7 V HA 0.384 4.504 4.120 0.000 0.000 0.284 7 V C -0.177 175.841 176.094 -0.127 0.000 1.018 7 V CA -0.963 61.275 62.300 -0.104 0.000 0.841 7 V CB 1.410 33.096 31.823 -0.229 0.000 0.991 7 V HN 0.658 nan 8.190 nan 0.000 0.437 8 L N 6.726 127.843 121.223 -0.176 0.000 2.276 8 L HA 0.631 4.971 4.340 0.000 0.000 0.286 8 L C -0.272 176.493 176.870 -0.176 0.000 1.061 8 L CA 0.209 54.914 54.840 -0.225 0.000 0.807 8 L CB 1.563 43.359 42.059 -0.439 0.000 1.177 8 L HN 0.494 nan 8.230 nan 0.000 0.429 9 V N 5.988 125.840 119.914 -0.104 0.000 2.370 9 V HA 0.613 4.733 4.120 0.000 0.000 0.283 9 V C 0.154 176.201 176.094 -0.078 0.000 1.023 9 V CA 0.176 62.432 62.300 -0.073 0.000 0.857 9 V CB 1.519 33.337 31.823 -0.008 0.000 0.985 9 V HN 1.040 nan 8.190 nan 0.000 0.443 10 T N 2.774 117.285 114.554 -0.073 0.000 2.918 10 T HA 0.618 4.969 4.350 0.000 0.000 0.283 10 T C 0.967 175.650 174.700 -0.028 0.000 1.001 10 T CA 0.142 62.210 62.100 -0.053 0.000 1.041 10 T CB 1.298 70.152 68.868 -0.022 0.000 1.028 10 T HN 2.273 nan 8.240 nan 0.000 0.511 11 G N 0.292 109.077 108.800 -0.024 0.000 2.273 11 G HA2 -0.075 3.885 3.960 0.000 0.000 0.280 11 G HA3 -0.075 3.885 3.960 0.000 0.000 0.280 11 G C 0.878 175.761 174.900 -0.028 0.000 1.047 11 G CA 0.107 45.197 45.100 -0.018 0.000 0.869 11 G HN 1.467 nan 8.290 nan 0.000 0.502 12 A N -0.128 122.657 122.820 -0.058 0.000 2.119 12 A HA 0.315 4.636 4.320 0.000 0.000 0.217 12 A C 2.463 179.992 177.584 -0.091 0.000 1.153 12 A CA 2.198 54.185 52.037 -0.084 0.000 0.692 12 A CB -0.302 18.582 19.000 -0.193 0.000 0.799 12 A HN 1.689 nan 8.150 nan 0.000 0.458 13 S N -0.814 114.841 115.700 -0.076 0.000 2.548 13 S HA 0.338 4.808 4.470 0.000 0.000 0.215 13 S C 1.167 175.756 174.600 -0.019 0.000 0.976 13 S CA 0.225 58.391 58.200 -0.056 0.000 0.908 13 S CB -0.506 62.661 63.200 -0.055 0.000 0.781 13 S HN 0.618 nan 8.310 nan 0.000 0.519 14 G N 1.327 110.120 108.800 -0.011 0.000 2.716 14 G HA2 0.281 4.241 3.960 0.000 0.000 0.251 14 G HA3 0.281 4.241 3.960 0.000 0.000 0.251 14 G C 0.597 175.504 174.900 0.012 0.000 1.224 14 G CA -0.666 44.436 45.100 0.003 0.000 0.891 14 G HN 0.357 nan 8.290 nan 0.000 0.561 15 R N -1.091 119.419 120.500 0.015 0.000 2.057 15 R HA -0.035 4.305 4.340 0.000 0.000 0.229 15 R C 2.916 179.230 176.300 0.024 0.000 1.136 15 R CA 1.876 57.988 56.100 0.020 0.000 0.952 15 R CB -0.557 29.754 30.300 0.018 0.000 0.848 15 R HN 0.534 nan 8.270 nan 0.000 0.430 16 T N -0.195 114.371 114.554 0.021 0.000 2.851 16 T HA -0.042 4.308 4.350 0.000 0.000 0.262 16 T C 1.936 176.651 174.700 0.026 0.000 1.043 16 T CA 1.214 63.328 62.100 0.023 0.000 1.140 16 T CB -0.485 68.395 68.868 0.020 0.000 0.872 16 T HN 0.500 nan 8.240 nan 0.000 0.446 17 G N 1.997 110.810 108.800 0.021 0.000 2.469 17 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 17 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 17 G C 1.525 176.458 174.900 0.056 0.000 1.136 17 G CA 1.278 46.392 45.100 0.024 0.000 0.759 17 G HN 0.698 nan 8.290 nan 0.000 0.562 18 Q N -0.064 119.770 119.800 0.056 0.000 2.079 18 Q HA 0.025 4.365 4.340 0.000 0.000 0.200 18 Q C 2.470 178.547 176.000 0.129 0.000 0.974 18 Q CA 1.223 57.089 55.803 0.104 0.000 0.840 18 Q CB -0.445 28.334 28.738 0.068 0.000 0.898 18 Q HN 0.491 nan 8.270 nan 0.000 0.430 19 I N 1.137 121.752 120.570 0.075 0.000 2.226 19 I HA -0.229 3.942 4.170 0.000 0.000 0.245 19 I C 2.339 178.480 176.117 0.039 0.000 1.100 19 I CA 0.779 62.111 61.300 0.052 0.000 1.374 19 I CB -0.302 37.720 38.000 0.037 0.000 1.057 19 I HN 0.062 nan 8.210 nan 0.000 0.413 20 V N 0.470 120.406 119.914 0.037 0.000 2.287 20 V HA -0.338 3.782 4.120 0.000 0.000 0.248 20 V C 2.382 178.485 176.094 0.016 0.000 1.053 20 V CA 2.169 64.470 62.300 0.003 0.000 1.027 20 V CB -0.866 30.953 31.823 -0.008 0.000 0.646 20 V HN 0.431 nan 8.190 nan 0.000 0.447 21 Y N 1.114 121.385 120.300 -0.047 0.000 2.165 21 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 21 Y C 2.474 178.361 175.900 -0.022 0.000 1.155 21 Y CA 1.840 59.915 58.100 -0.041 0.000 1.164 21 Y CB -0.246 38.200 38.460 -0.024 0.000 0.978 21 Y HN 0.172 nan 8.280 nan 0.000 0.513 22 K N 0.085 120.414 120.400 -0.119 0.000 2.031 22 K HA -0.133 4.188 4.320 0.000 0.000 0.205 22 K C 2.073 178.595 176.600 -0.129 0.000 1.049 22 K CA 1.584 57.762 56.287 -0.182 0.000 0.939 22 K CB -0.155 32.321 32.500 -0.041 0.000 0.717 22 K HN 0.252 nan 8.250 nan 0.000 0.438 23 K N 0.948 121.311 120.400 -0.062 0.000 2.211 23 K HA -0.108 4.212 4.320 0.000 0.000 0.204 23 K C 2.079 178.670 176.600 -0.014 0.000 1.047 23 K CA 0.865 57.138 56.287 -0.024 0.000 0.935 23 K CB -0.092 32.403 32.500 -0.008 0.000 0.728 23 K HN 0.104 nan 8.250 nan 0.000 0.452 24 L N 1.120 122.281 121.223 -0.104 0.000 2.005 24 L HA -0.177 4.163 4.340 0.000 0.000 0.207 24 L C 1.136 178.028 176.870 0.037 0.000 1.072 24 L CA 1.296 56.066 54.840 -0.116 0.000 0.744 24 L CB -0.144 41.778 42.059 -0.227 0.000 0.895 24 L HN 0.150 nan 8.230 nan 0.000 0.433 25 K N -0.328 120.002 120.400 -0.117 0.000 2.526 25 K HA 0.338 4.658 4.320 0.000 0.000 0.214 25 K C -0.175 176.369 176.600 -0.093 0.000 1.088 25 K CA -0.185 56.045 56.287 -0.095 0.000 1.058 25 K CB 1.215 33.607 32.500 -0.179 0.000 1.653 25 K HN 0.207 nan 8.250 nan 0.000 0.521 26 E N 0.829 121.011 120.200 -0.030 0.000 2.399 26 E HA -0.049 4.301 4.350 0.000 0.000 0.280 26 E C 1.201 177.804 176.600 0.005 0.000 1.255 26 E CA 0.243 56.629 56.400 -0.024 0.000 2.151 26 E CB -0.985 28.691 29.700 -0.041 0.000 2.054 26 E HN 0.337 nan 8.360 nan 0.000 1.161 27 G N 0.777 109.585 108.800 0.014 0.000 2.591 27 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 27 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 27 G C 0.317 175.245 174.900 0.048 0.000 1.113 27 G CA 1.297 46.416 45.100 0.030 0.000 0.740 27 G HN 0.107 nan 8.290 nan 0.000 0.569 28 S N -0.336 115.404 115.700 0.067 0.000 2.542 28 S HA 0.450 4.920 4.470 0.000 0.000 0.293 28 S C -0.293 174.326 174.600 0.031 0.000 1.089 28 S CA -0.458 57.792 58.200 0.084 0.000 0.961 28 S CB 2.008 65.394 63.200 0.310 0.000 1.062 28 S HN 0.358 nan 8.310 nan 0.000 0.483 29 D N -0.050 120.315 120.400 -0.058 0.000 2.527 29 D HA 0.097 4.737 4.640 0.000 0.000 0.224 29 D C 0.328 176.527 176.300 -0.168 0.000 1.217 29 D CA -0.167 53.790 54.000 -0.073 0.000 0.819 29 D CB 0.025 40.790 40.800 -0.058 0.000 1.061 29 D HN 0.372 nan 8.370 nan 0.000 0.515 30 K N -0.110 120.066 120.400 -0.373 0.000 2.404 30 K HA 0.226 4.546 4.320 0.000 0.000 0.194 30 K C -0.569 175.565 176.600 -0.776 0.000 1.023 30 K CA 0.145 56.059 56.287 -0.620 0.000 1.094 30 K CB 0.337 32.319 32.500 -0.863 0.000 0.841 30 K HN 0.046 nan 8.250 nan 0.000 0.523 31 F N -0.332 119.597 119.950 -0.035 0.000 2.599 31 F HA 0.311 4.838 4.527 0.000 0.000 0.311 31 F C -0.183 175.597 175.800 -0.034 0.000 1.076 31 F CA -1.434 56.545 58.000 -0.035 0.000 0.937 31 F CB 1.187 40.162 39.000 -0.042 0.000 1.282 31 F HN -0.443 nan 8.300 nan 0.000 0.460 32 V N 2.482 122.511 119.914 0.193 0.000 2.350 32 V HA 0.675 4.795 4.120 0.000 0.000 0.276 32 V C 0.240 176.384 176.094 0.083 0.000 1.028 32 V CA -0.863 61.499 62.300 0.103 0.000 0.860 32 V CB 0.847 32.714 31.823 0.072 0.000 0.990 32 V HN 0.919 nan 8.190 nan 0.000 0.453 33 A N 5.407 128.255 122.820 0.047 0.000 2.371 33 A HA 0.697 5.017 4.320 0.000 0.000 0.257 33 A C -0.012 177.632 177.584 0.100 0.000 1.089 33 A CA -0.232 51.815 52.037 0.017 0.000 0.794 33 A CB 0.534 19.469 19.000 -0.108 0.000 1.029 33 A HN 0.800 nan 8.150 nan 0.000 0.488 34 K N 0.619 121.091 120.400 0.119 0.000 2.525 34 K HA 0.557 4.877 4.320 0.000 0.000 0.254 34 K C -0.523 176.150 176.600 0.122 0.000 0.934 34 K CA -0.273 56.094 56.287 0.134 0.000 0.802 34 K CB 2.166 34.655 32.500 -0.018 0.000 1.295 34 K HN 1.004 nan 8.250 nan 0.000 0.433 35 G N 2.031 110.897 108.800 0.111 0.000 2.519 35 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 35 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 35 G C -2.035 172.844 174.900 -0.034 0.000 1.266 35 G CA -0.617 44.462 45.100 -0.035 0.000 0.970 35 G HN 0.422 nan 8.290 nan 0.000 0.481 36 L N 2.086 123.266 121.223 -0.073 0.000 2.356 36 L HA 0.811 5.152 4.340 0.000 0.000 0.277 36 L C -0.192 176.654 176.870 -0.040 0.000 0.996 36 L CA -0.805 54.017 54.840 -0.030 0.000 0.822 36 L CB 1.896 43.917 42.059 -0.064 0.000 1.256 36 L HN 0.689 nan 8.230 nan 0.000 0.413 37 V N 2.433 122.336 119.914 -0.020 0.000 3.074 37 V HA 0.645 4.765 4.120 0.000 0.000 0.314 37 V C 0.737 176.828 176.094 -0.005 0.000 1.117 37 V CA -0.701 61.581 62.300 -0.030 0.000 1.014 37 V CB 1.752 33.541 31.823 -0.057 0.000 1.057 37 V HN 0.912 nan 8.190 nan 0.000 0.438 38 R N 1.097 121.592 120.500 -0.007 0.000 2.200 38 R HA 0.254 4.594 4.340 0.000 0.000 0.208 38 R C 0.716 177.016 176.300 -0.000 0.000 1.033 38 R CA 1.064 57.164 56.100 0.001 0.000 1.000 38 R CB 0.148 30.449 30.300 0.001 0.000 0.906 38 R HN 1.082 nan 8.270 nan 0.000 0.462 39 S N -2.804 112.891 115.700 -0.008 0.000 2.638 39 S HA 0.557 5.028 4.470 0.000 0.000 0.274 39 S C 0.417 175.006 174.600 -0.018 0.000 1.157 39 S CA -0.508 57.686 58.200 -0.010 0.000 0.826 39 S CB 1.419 64.614 63.200 -0.008 0.000 1.139 39 S HN 0.037 nan 8.310 nan 0.000 0.474 40 A N 0.312 123.121 122.820 -0.018 0.000 1.969 40 A HA -0.036 4.284 4.320 0.000 0.000 0.218 40 A C 2.108 179.678 177.584 -0.024 0.000 1.169 40 A CA 1.682 53.705 52.037 -0.025 0.000 0.635 40 A CB -1.037 17.950 19.000 -0.022 0.000 0.810 40 A HN 0.897 nan 8.150 nan 0.000 0.445 41 Q N -0.459 119.330 119.800 -0.018 0.000 2.119 41 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 41 Q C 1.968 177.955 176.000 -0.021 0.000 0.972 41 Q CA 1.524 57.317 55.803 -0.016 0.000 0.847 41 Q CB -0.468 28.264 28.738 -0.011 0.000 0.903 41 Q HN 0.558 nan 8.270 nan 0.000 0.433 42 G N 1.014 109.798 108.800 -0.025 0.000 2.408 42 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 42 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 42 G C 1.386 176.254 174.900 -0.054 0.000 1.150 42 G CA 0.802 45.881 45.100 -0.035 0.000 0.776 42 G HN 0.343 nan 8.290 nan 0.000 0.542 43 K N 0.388 120.754 120.400 -0.057 0.000 2.097 43 K HA -0.107 4.213 4.320 0.000 0.000 0.206 43 K C 2.297 178.863 176.600 -0.058 0.000 1.049 43 K CA 1.609 57.851 56.287 -0.075 0.000 0.933 43 K CB -0.069 32.391 32.500 -0.067 0.000 0.717 43 K HN 0.289 nan 8.250 nan 0.000 0.442 44 E N 1.390 121.568 120.200 -0.038 0.000 2.072 44 E HA -0.182 4.168 4.350 0.000 0.000 0.190 44 E C 1.777 178.367 176.600 -0.016 0.000 0.982 44 E CA 1.483 57.870 56.400 -0.023 0.000 0.803 44 E CB -0.083 29.607 29.700 -0.017 0.000 0.755 44 E HN 0.254 nan 8.360 nan 0.000 0.453 45 K N 0.524 120.912 120.400 -0.019 0.000 2.127 45 K HA -0.166 4.155 4.320 0.000 0.000 0.208 45 K C 1.752 178.350 176.600 -0.003 0.000 1.047 45 K CA 1.893 58.174 56.287 -0.010 0.000 0.927 45 K CB -0.463 32.029 32.500 -0.014 0.000 0.716 45 K HN 0.511 nan 8.250 nan 0.000 0.450 46 I N -4.288 116.268 120.570 -0.023 0.000 3.891 46 I HA 0.354 4.524 4.170 0.000 0.000 0.331 46 I C 0.723 176.869 176.117 0.048 0.000 1.406 46 I CA 0.349 61.649 61.300 0.000 0.000 1.139 46 I CB 0.694 38.632 38.000 -0.104 0.000 1.056 46 I HN 0.300 nan 8.210 nan 0.000 0.399 47 G N 1.202 110.020 108.800 0.031 0.000 2.352 47 G HA2 -0.194 3.766 3.960 0.000 0.000 0.204 47 G HA3 -0.194 3.766 3.960 0.000 0.000 0.204 47 G C 1.127 176.042 174.900 0.025 0.000 1.004 47 G CA -0.328 44.803 45.100 0.050 0.000 0.648 47 G HN 1.286 nan 8.290 nan 0.000 0.491 48 G N 0.276 109.073 108.800 -0.004 0.000 2.153 48 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 48 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 48 G C 0.209 175.100 174.900 -0.015 0.000 0.994 48 G CA 1.349 46.435 45.100 -0.023 0.000 0.698 48 G HN 0.962 nan 8.290 nan 0.000 0.521 49 E N -0.504 119.710 120.200 0.023 0.000 2.409 49 E HA 0.433 4.783 4.350 0.000 0.000 0.257 49 E C 1.848 178.455 176.600 0.010 0.000 1.150 49 E CA -0.002 56.423 56.400 0.042 0.000 0.942 49 E CB 0.366 30.133 29.700 0.113 0.000 0.979 49 E HN 0.438 nan 8.360 nan 0.000 0.447 50 A N 2.181 125.004 122.820 0.004 0.000 1.978 50 A HA -0.214 4.107 4.320 0.000 0.000 0.220 50 A C 1.403 178.967 177.584 -0.033 0.000 1.170 50 A CA 2.050 54.062 52.037 -0.042 0.000 0.636 50 A CB -0.524 18.462 19.000 -0.022 0.000 0.810 50 A HN 0.668 nan 8.150 nan 0.000 0.448 51 D N -0.851 119.601 120.400 0.088 0.000 2.352 51 D HA 0.117 4.757 4.640 0.000 0.000 0.232 51 D C 0.074 176.532 176.300 0.263 0.000 1.055 51 D CA 0.134 54.258 54.000 0.205 0.000 0.891 51 D CB -0.477 40.457 40.800 0.224 0.000 0.897 51 D HN 0.142 nan 8.370 nan 0.000 0.529 52 V N 1.064 121.039 119.914 0.103 0.000 2.370 52 V HA 0.334 4.454 4.120 0.000 0.000 0.279 52 V C -0.419 175.695 176.094 0.034 0.000 1.029 52 V CA -0.756 61.575 62.300 0.051 0.000 0.870 52 V CB 0.633 32.383 31.823 -0.121 0.000 0.984 52 V HN -0.085 nan 8.190 nan 0.000 0.451 53 F N 4.299 124.204 119.950 -0.074 0.000 2.470 53 F HA 0.648 5.176 4.527 0.000 0.000 0.329 53 F C 0.262 176.031 175.800 -0.052 0.000 1.072 53 F CA -0.933 57.036 58.000 -0.050 0.000 0.989 53 F CB 1.539 40.514 39.000 -0.042 0.000 1.193 53 F HN 0.234 nan 8.300 nan 0.000 0.481 54 I N 1.315 121.965 120.570 0.134 0.000 2.404 54 I HA 0.747 4.918 4.170 0.000 0.000 0.293 54 I C 0.126 176.295 176.117 0.087 0.000 0.992 54 I CA -0.288 61.051 61.300 0.066 0.000 1.149 54 I CB 1.528 39.537 38.000 0.014 0.000 1.315 54 I HN 0.675 nan 8.210 nan 0.000 0.446 55 G N 3.868 112.705 108.800 0.062 0.000 2.576 55 G HA2 0.296 4.256 3.960 0.000 0.000 0.290 55 G HA3 0.296 4.256 3.960 0.000 0.000 0.290 55 G C -2.373 172.547 174.900 0.034 0.000 1.442 55 G CA -0.387 44.749 45.100 0.059 0.000 0.792 55 G HN 0.445 nan 8.290 nan 0.000 0.491 56 D N 0.443 120.857 120.400 0.023 0.000 2.481 56 D HA 0.254 4.894 4.640 0.000 0.000 0.246 56 D C 1.723 178.022 176.300 -0.003 0.000 1.109 56 D CA -0.730 53.274 54.000 0.006 0.000 0.845 56 D CB 1.519 42.318 40.800 -0.003 0.000 1.160 56 D HN 0.464 nan 8.370 nan 0.000 0.534 57 I N 1.255 121.821 120.570 -0.006 0.000 3.241 57 I HA -0.077 4.093 4.170 0.000 0.000 0.280 57 I C 1.289 177.368 176.117 -0.063 0.000 1.320 57 I CA 0.858 62.147 61.300 -0.020 0.000 1.413 57 I CB -0.496 37.497 38.000 -0.011 0.000 1.060 57 I HN 0.221 nan 8.210 nan 0.000 0.500 58 T N -2.927 111.590 114.554 -0.061 0.000 3.107 58 T HA 0.077 4.427 4.350 0.000 0.000 0.249 58 T C 0.403 175.053 174.700 -0.083 0.000 1.096 58 T CA 0.011 62.057 62.100 -0.089 0.000 1.012 58 T CB -0.291 68.530 68.868 -0.078 0.000 0.977 58 T HN 0.426 nan 8.240 nan 0.000 0.527 59 D N 0.641 121.004 120.400 -0.061 0.000 2.420 59 D HA 0.640 5.281 4.640 0.000 0.000 0.255 59 D C 1.158 177.426 176.300 -0.053 0.000 1.185 59 D CA -0.413 53.555 54.000 -0.053 0.000 0.904 59 D CB 1.137 41.918 40.800 -0.032 0.000 1.102 59 D HN 0.063 nan 8.370 nan 0.000 0.534 60 A N 3.619 126.392 122.820 -0.079 0.000 1.948 60 A HA -0.213 4.107 4.320 0.000 0.000 0.220 60 A C 1.681 179.227 177.584 -0.064 0.000 1.177 60 A CA 1.525 53.507 52.037 -0.092 0.000 0.636 60 A CB -0.204 18.720 19.000 -0.126 0.000 0.815 60 A HN 0.613 nan 8.150 nan 0.000 0.449 61 D N -0.155 120.219 120.400 -0.043 0.000 2.178 61 D HA -0.111 4.529 4.640 0.000 0.000 0.202 61 D C 2.376 178.680 176.300 0.007 0.000 0.974 61 D CA 1.614 55.601 54.000 -0.021 0.000 0.841 61 D CB -0.291 40.500 40.800 -0.016 0.000 0.953 61 D HN 0.631 nan 8.370 nan 0.000 0.478 62 S N 0.895 116.600 115.700 0.010 0.000 2.447 62 S HA -0.102 4.368 4.470 0.000 0.000 0.233 62 S C 2.120 176.759 174.600 0.066 0.000 1.006 62 S CA 0.457 58.678 58.200 0.035 0.000 0.957 62 S CB -0.570 62.645 63.200 0.024 0.000 0.773 62 S HN 0.510 nan 8.310 nan 0.000 0.507 63 I N -1.976 118.631 120.570 0.061 0.000 3.783 63 I HA 0.257 4.427 4.170 0.000 0.000 0.310 63 I C 1.649 177.878 176.117 0.186 0.000 1.274 63 I CA 0.020 61.397 61.300 0.128 0.000 1.294 63 I CB -0.356 37.740 38.000 0.159 0.000 1.051 63 I HN -0.025 nan 8.210 nan 0.000 0.435 64 N N 2.828 121.576 118.700 0.080 0.000 2.137 64 N HA -0.109 4.631 4.740 0.000 0.000 0.190 64 N C -0.660 174.928 175.510 0.130 0.000 1.017 64 N CA 1.813 54.904 53.050 0.068 0.000 0.859 64 N CB -1.522 36.959 38.487 -0.011 0.000 1.002 64 N HN 0.404 nan 8.380 nan 0.000 0.428 65 P HA -0.040 nan 4.420 nan 0.000 0.221 65 P C 0.898 178.117 177.300 -0.135 0.000 1.145 65 P CA 1.052 64.203 63.100 0.086 0.000 0.795 65 P CB -0.021 31.806 31.700 0.211 0.000 0.775 66 A N -1.224 121.459 122.820 -0.229 0.000 2.014 66 A HA -0.076 4.244 4.320 0.000 0.000 0.218 66 A C 1.756 178.978 177.584 -0.603 0.000 1.163 66 A CA 0.917 52.495 52.037 -0.765 0.000 0.652 66 A CB -1.448 17.234 19.000 -0.531 0.000 0.808 66 A HN 0.078 nan 8.150 nan 0.000 0.449 67 F N 0.230 120.021 119.950 -0.265 0.000 2.615 67 F HA 0.058 4.585 4.527 0.000 0.000 0.297 67 F C 1.008 176.734 175.800 -0.124 0.000 1.124 67 F CA 0.175 58.077 58.000 -0.164 0.000 1.451 67 F CB -0.067 38.871 39.000 -0.103 0.000 1.103 67 F HN 0.102 nan 8.300 nan 0.000 0.569 68 Q N 0.983 120.800 119.800 0.028 0.000 2.264 68 Q HA 0.103 4.443 4.340 0.000 0.000 0.296 68 Q C 1.470 177.465 176.000 -0.008 0.000 1.103 68 Q CA 1.152 56.965 55.803 0.017 0.000 0.967 68 Q CB -0.010 28.738 28.738 0.016 0.000 1.090 68 Q HN 0.626 nan 8.270 nan 0.000 0.379 69 G N 2.666 111.476 108.800 0.017 0.000 2.212 69 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 69 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 69 G C 0.465 175.367 174.900 0.003 0.000 0.978 69 G CA 0.444 45.552 45.100 0.013 0.000 0.632 69 G HN 0.726 nan 8.290 nan 0.000 0.537 70 I N -2.338 118.222 120.570 -0.017 0.000 2.938 70 I HA 0.532 4.702 4.170 0.000 0.000 0.285 70 I C 0.689 176.816 176.117 0.015 0.000 1.182 70 I CA 0.016 61.298 61.300 -0.029 0.000 1.388 70 I CB 0.603 38.539 38.000 -0.106 0.000 1.390 70 I HN -0.103 nan 8.210 nan 0.000 0.600 71 D N 3.012 123.423 120.400 0.018 0.000 2.455 71 D HA 0.328 4.969 4.640 0.000 0.000 0.228 71 D C 0.349 176.681 176.300 0.054 0.000 1.070 71 D CA 0.477 54.504 54.000 0.044 0.000 0.881 71 D CB 1.121 41.954 40.800 0.055 0.000 1.087 71 D HN 0.723 nan 8.370 nan 0.000 0.498 72 A N 0.535 123.367 122.820 0.019 0.000 2.556 72 A HA 0.636 4.956 4.320 0.000 0.000 0.294 72 A C -1.935 175.616 177.584 -0.055 0.000 1.091 72 A CA -0.566 51.472 52.037 0.001 0.000 0.704 72 A CB 1.919 20.906 19.000 -0.021 0.000 1.300 72 A HN 0.050 nan 8.150 nan 0.000 0.406 73 L N 1.215 122.406 121.223 -0.053 0.000 2.410 73 L HA 0.764 5.104 4.340 0.000 0.000 0.270 73 L C -1.496 175.324 176.870 -0.083 0.000 0.983 73 L CA -0.395 54.406 54.840 -0.066 0.000 0.822 73 L CB 2.090 44.176 42.059 0.045 0.000 1.285 73 L HN 0.452 nan 8.230 nan 0.000 0.409 74 V N 6.615 126.469 119.914 -0.101 0.000 2.357 74 V HA 0.456 4.576 4.120 0.000 0.000 0.284 74 V C 0.149 176.218 176.094 -0.042 0.000 1.018 74 V CA -0.371 61.879 62.300 -0.082 0.000 0.841 74 V CB 1.322 33.081 31.823 -0.106 0.000 0.991 74 V HN 0.622 nan 8.190 nan 0.000 0.437 75 I N 5.942 126.509 120.570 -0.006 0.000 2.325 75 I HA 0.334 4.504 4.170 0.000 0.000 0.291 75 I C 0.302 176.426 176.117 0.010 0.000 1.019 75 I CA -0.007 61.303 61.300 0.017 0.000 1.302 75 I CB 1.216 39.246 38.000 0.050 0.000 1.401 75 I HN 0.513 nan 8.210 nan 0.000 0.485 76 L N 6.154 127.381 121.223 0.006 0.000 3.366 76 L HA 0.159 4.499 4.340 0.000 0.000 0.304 76 L C 0.364 177.240 176.870 0.010 0.000 1.292 76 L CA -0.073 54.771 54.840 0.006 0.000 1.012 76 L CB 0.618 42.677 42.059 -0.000 0.000 1.414 76 L HN 0.649 nan 8.230 nan 0.000 0.603 77 T N -2.981 111.582 114.554 0.016 0.000 2.922 77 T HA 0.614 4.964 4.350 0.000 0.000 0.285 77 T C -0.029 174.685 174.700 0.023 0.000 1.005 77 T CA -0.592 61.518 62.100 0.017 0.000 1.061 77 T CB 2.393 71.270 68.868 0.015 0.000 1.007 77 T HN 0.048 nan 8.240 nan 0.000 0.502 78 S N -0.114 115.601 115.700 0.024 0.000 2.537 78 S HA 0.614 5.084 4.470 0.000 0.000 0.271 78 S C -0.543 174.076 174.600 0.033 0.000 1.148 78 S CA -0.513 57.706 58.200 0.032 0.000 0.868 78 S CB 0.989 64.215 63.200 0.044 0.000 1.115 78 S HN 1.308 nan 8.310 nan 0.000 0.461 79 A N 2.312 125.137 122.820 0.008 0.000 2.498 79 A HA 0.553 4.873 4.320 0.000 0.000 0.239 79 A C -0.340 177.357 177.584 0.189 0.000 1.068 79 A CA -0.059 51.977 52.037 -0.002 0.000 0.766 79 A CB 0.114 18.949 19.000 -0.275 0.000 1.003 79 A HN 1.009 nan 8.150 nan 0.000 0.497 80 V N 5.894 125.972 119.914 0.274 0.000 2.380 80 V HA 0.334 4.454 4.120 0.000 0.000 0.286 80 V C -2.061 174.161 176.094 0.213 0.000 1.015 80 V CA -1.277 61.169 62.300 0.242 0.000 0.834 80 V CB 1.788 33.679 31.823 0.114 0.000 1.009 80 V HN 0.934 nan 8.190 nan 0.000 0.428 81 P HA 0.195 nan 4.420 nan 0.000 0.268 81 P C -0.833 176.440 177.300 -0.045 0.000 1.205 81 P CA -0.132 62.631 63.100 -0.562 0.000 0.771 81 P CB 1.025 32.253 31.700 -0.786 0.000 0.858 82 K N 2.571 122.934 120.400 -0.062 0.000 2.207 82 K HA 0.480 4.801 4.320 0.000 0.000 0.255 82 K C 0.066 176.548 176.600 -0.197 0.000 0.941 82 K CA -0.962 55.321 56.287 -0.007 0.000 0.825 82 K CB 2.037 34.505 32.500 -0.055 0.000 1.119 82 K HN 0.508 nan 8.250 nan 0.000 0.430 83 M N 2.802 122.077 119.600 -0.542 0.000 2.277 83 M HA 0.202 4.682 4.480 0.000 0.000 0.350 83 M C -0.366 175.667 176.300 -0.445 0.000 1.180 83 M CA -0.228 54.496 55.300 -0.959 0.000 1.103 83 M CB 0.804 32.417 32.600 -1.645 0.000 1.577 83 M HN 0.415 nan 8.290 nan 0.000 0.459 96 E N 2.523 122.664 120.200 -0.099 0.000 2.220 96 E HA 0.476 4.826 4.350 0.000 0.000 0.256 96 E C -0.985 175.532 176.600 -0.140 0.000 0.881 96 E CA -0.585 55.800 56.400 -0.026 0.000 0.766 96 E CB 0.838 30.526 29.700 -0.020 0.000 1.187 96 E HN 0.088 nan 8.360 nan 0.000 0.419 97 F N 3.714 123.606 119.950 -0.096 0.000 2.389 97 F HA 0.446 4.973 4.527 0.000 0.000 0.337 97 F C 0.391 176.062 175.800 -0.215 0.000 1.112 97 F CA -0.281 57.620 58.000 -0.165 0.000 1.192 97 F CB 0.753 39.631 39.000 -0.204 0.000 1.185 97 F HN 0.434 nan 8.300 nan 0.000 0.552 98 I N 1.115 121.600 120.570 -0.142 0.000 3.095 98 I HA 0.483 4.653 4.170 0.000 0.000 0.310 98 I C -1.760 174.103 176.117 -0.423 0.000 1.196 98 I CA -0.987 60.180 61.300 -0.222 0.000 0.985 98 I CB 1.725 39.663 38.000 -0.104 0.000 1.250 98 I HN 0.242 nan 8.210 nan 0.000 0.446 99 F N 4.084 123.865 119.950 -0.281 0.000 2.388 99 F HA 0.453 4.980 4.527 0.000 0.000 0.358 99 F C 0.741 176.307 175.800 -0.389 0.000 1.122 99 F CA -0.502 57.194 58.000 -0.507 0.000 1.056 99 F CB 0.820 39.133 39.000 -1.144 0.000 1.155 99 F HN 0.323 nan 8.300 nan 0.000 0.461 100 E N 1.476 121.685 120.200 0.015 0.000 2.438 100 E HA -0.109 4.241 4.350 0.000 0.000 0.261 100 E C -0.672 176.034 176.600 0.176 0.000 1.103 100 E CA 0.248 56.693 56.400 0.075 0.000 0.959 100 E CB 0.574 30.308 29.700 0.057 0.000 0.958 100 E HN 0.561 nan 8.360 nan 0.000 0.447 101 D N -0.812 119.709 120.400 0.202 0.000 2.424 101 D HA 0.205 4.845 4.640 0.000 0.000 0.244 101 D C 0.821 177.210 176.300 0.148 0.000 1.134 101 D CA 1.456 55.594 54.000 0.230 0.000 0.881 101 D CB 0.360 41.238 40.800 0.130 0.000 1.191 101 D HN 0.552 nan 8.370 nan 0.000 0.445 102 G N 2.941 111.825 108.800 0.140 0.000 2.155 102 G HA2 -0.268 3.693 3.960 0.000 0.000 0.257 102 G HA3 -0.268 3.693 3.960 0.000 0.000 0.257 102 G C 0.484 175.412 174.900 0.047 0.000 0.983 102 G CA 0.086 45.218 45.100 0.053 0.000 0.676 102 G HN 0.514 nan 8.290 nan 0.000 0.528 103 Q N -0.940 118.925 119.800 0.108 0.000 2.088 103 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 103 Q C -0.369 175.608 176.000 -0.039 0.000 0.854 103 Q CA -0.333 55.491 55.803 0.035 0.000 1.104 103 Q CB 0.449 29.217 28.738 0.051 0.000 1.251 103 Q HN 0.539 nan 8.270 nan 0.000 0.436 104 Y N 0.550 120.709 120.300 -0.235 0.000 2.316 104 Y HA 0.186 4.736 4.550 0.000 0.000 0.324 104 Y C -1.134 174.390 175.900 -0.628 0.000 1.267 104 Y CA -1.837 55.967 58.100 -0.494 0.000 1.311 104 Y CB 0.369 38.602 38.460 -0.380 0.000 1.267 104 Y HN -0.002 nan 8.280 nan 0.000 0.516 105 P HA -0.260 nan 4.420 nan 0.000 0.217 105 P C 1.319 178.248 177.300 -0.619 0.000 1.151 105 P CA 2.152 64.931 63.100 -0.536 0.000 0.849 105 P CB 0.236 31.707 31.700 -0.383 0.000 0.787 106 E N -0.566 118.884 120.200 -1.249 0.000 2.085 106 E HA -0.278 4.072 4.350 0.000 0.000 0.194 106 E C 1.853 178.160 176.600 -0.489 0.000 0.994 106 E CA 1.450 56.981 56.400 -1.447 0.000 0.801 106 E CB -0.201 28.447 29.700 -1.754 0.000 0.743 106 E HN 0.199 nan 8.360 nan 0.000 0.453 107 Q N -0.157 119.416 119.800 -0.378 0.000 2.008 107 Q HA -0.041 4.299 4.340 0.000 0.000 0.196 107 Q C 2.295 178.180 176.000 -0.191 0.000 0.973 107 Q CA 1.527 57.190 55.803 -0.233 0.000 0.826 107 Q CB -0.071 28.570 28.738 -0.162 0.000 0.894 107 Q HN 0.148 nan 8.270 nan 0.000 0.439 108 V N 1.335 121.148 119.914 -0.168 0.000 2.307 108 V HA -0.239 3.881 4.120 0.000 0.000 0.245 108 V C 1.375 177.425 176.094 -0.073 0.000 1.045 108 V CA 2.065 64.297 62.300 -0.113 0.000 1.024 108 V CB -0.395 31.370 31.823 -0.098 0.000 0.651 108 V HN 0.375 nan 8.190 nan 0.000 0.449 109 D N -1.893 118.479 120.400 -0.046 0.000 2.240 109 D HA -0.092 4.548 4.640 0.000 0.000 0.206 109 D C 1.696 178.109 176.300 0.188 0.000 0.963 109 D CA 0.864 54.902 54.000 0.064 0.000 0.863 109 D CB 0.082 40.938 40.800 0.094 0.000 0.973 109 D HN 0.666 nan 8.370 nan 0.000 0.501 110 W N 1.246 122.534 121.300 -0.020 0.000 2.681 110 W HA -0.091 4.569 4.660 0.001 0.000 0.311 110 W C 1.622 178.090 176.519 -0.085 0.000 1.100 110 W CA 0.032 57.390 57.345 0.023 0.000 1.504 110 W CB -0.269 29.280 29.460 0.149 0.000 1.201 110 W HN -0.287 nan 8.180 nan 0.000 0.488 111 I N 2.424 122.574 120.570 -0.699 0.000 2.208 111 I HA -0.211 3.959 4.170 0.000 0.000 0.245 111 I C 2.822 178.631 176.117 -0.513 0.000 1.097 111 I CA 1.994 62.746 61.300 -0.913 0.000 1.363 111 I CB -2.271 35.388 38.000 -0.568 0.000 1.051 111 I HN 0.264 nan 8.210 nan 0.000 0.413 112 G N 0.075 108.704 108.800 -0.284 0.000 2.422 112 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 112 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 112 G C 1.582 176.396 174.900 -0.142 0.000 1.146 112 G CA 0.344 45.341 45.100 -0.171 0.000 0.769 112 G HN 0.472 nan 8.290 nan 0.000 0.547 113 Q N -0.378 119.344 119.800 -0.130 0.000 2.212 113 Q HA 0.082 4.422 4.340 0.000 0.000 0.199 113 Q C 2.407 178.340 176.000 -0.111 0.000 0.950 113 Q CA 0.773 56.547 55.803 -0.049 0.000 0.863 113 Q CB -0.031 28.742 28.738 0.060 0.000 0.944 113 Q HN 0.489 nan 8.270 nan 0.000 0.465 114 K N 1.083 121.263 120.400 -0.366 0.000 2.063 114 K HA -0.171 4.149 4.320 0.000 0.000 0.208 114 K C 1.584 178.007 176.600 -0.294 0.000 1.048 114 K CA 1.389 57.354 56.287 -0.537 0.000 0.928 114 K CB 0.106 31.827 32.500 -1.298 0.000 0.713 114 K HN 0.114 nan 8.250 nan 0.000 0.442 115 N N 1.085 119.599 118.700 -0.310 0.000 2.166 115 N HA -0.173 4.567 4.740 0.000 0.000 0.186 115 N C 1.753 177.120 175.510 -0.238 0.000 1.019 115 N CA 1.356 54.261 53.050 -0.242 0.000 0.856 115 N CB -0.187 38.170 38.487 -0.216 0.000 0.993 115 N HN 0.408 nan 8.380 nan 0.000 0.426 116 Q N 0.254 119.971 119.800 -0.138 0.000 2.079 116 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 116 Q C 2.064 178.012 176.000 -0.086 0.000 0.974 116 Q CA 0.796 56.561 55.803 -0.063 0.000 0.840 116 Q CB -0.028 28.815 28.738 0.176 0.000 0.898 116 Q HN 0.376 nan 8.270 nan 0.000 0.430 117 I N 0.909 121.483 120.570 0.006 0.000 2.394 117 I HA -0.235 3.935 4.170 0.000 0.000 0.251 117 I C 1.391 177.508 176.117 0.000 0.000 1.136 117 I CA 0.807 62.150 61.300 0.071 0.000 1.425 117 I CB -0.066 38.049 38.000 0.193 0.000 1.079 117 I HN 0.133 nan 8.210 nan 0.000 0.425 118 D N 0.944 121.311 120.400 -0.055 0.000 2.120 118 D HA -0.065 4.576 4.640 0.000 0.000 0.202 118 D C 2.325 178.508 176.300 -0.195 0.000 0.972 118 D CA 1.412 55.364 54.000 -0.079 0.000 0.837 118 D CB -0.205 40.551 40.800 -0.074 0.000 0.989 118 D HN 0.276 nan 8.370 nan 0.000 0.469 119 A N 1.290 123.858 122.820 -0.420 0.000 1.908 119 A HA -0.123 4.197 4.320 0.000 0.000 0.218 119 A C 2.314 179.651 177.584 -0.411 0.000 1.181 119 A CA 2.454 54.087 52.037 -0.674 0.000 0.627 119 A CB -0.775 17.254 19.000 -1.618 0.000 0.818 119 A HN 0.239 nan 8.150 nan 0.000 0.445 120 A N -0.285 122.395 122.820 -0.232 0.000 1.902 120 A HA -0.164 4.156 4.320 0.000 0.000 0.217 120 A C 2.088 179.708 177.584 0.060 0.000 1.181 120 A CA 1.894 54.007 52.037 0.127 0.000 0.623 120 A CB -0.446 18.691 19.000 0.228 0.000 0.818 120 A HN 0.557 nan 8.150 nan 0.000 0.443 121 K N -0.489 119.917 120.400 0.009 0.000 2.063 121 K HA -0.089 4.231 4.320 0.000 0.000 0.208 121 K C 1.821 178.423 176.600 0.003 0.000 1.048 121 K CA 1.356 57.649 56.287 0.010 0.000 0.928 121 K CB -0.472 32.023 32.500 -0.008 0.000 0.713 121 K HN 0.255 nan 8.250 nan 0.000 0.442 122 V N 1.352 121.253 119.914 -0.022 0.000 2.278 122 V HA -0.314 3.806 4.120 0.000 0.000 0.251 122 V C 2.148 178.248 176.094 0.011 0.000 1.062 122 V CA 2.251 64.540 62.300 -0.018 0.000 1.038 122 V CB -0.598 31.196 31.823 -0.050 0.000 0.646 122 V HN 0.446 nan 8.190 nan 0.000 0.447 123 A N -1.064 121.777 122.820 0.036 0.000 2.235 123 A HA 0.371 4.691 4.320 0.000 0.000 0.208 123 A C 1.777 179.393 177.584 0.054 0.000 1.172 123 A CA 0.991 53.063 52.037 0.059 0.000 0.786 123 A CB -0.543 18.526 19.000 0.116 0.000 0.804 123 A HN 1.427 nan 8.150 nan 0.000 0.479 124 G N -0.804 108.024 108.800 0.047 0.000 2.212 124 G HA2 -0.166 3.795 3.960 0.000 0.000 0.255 124 G HA3 -0.166 3.795 3.960 0.000 0.000 0.255 124 G C 0.096 175.030 174.900 0.057 0.000 1.062 124 G CA 0.065 45.191 45.100 0.044 0.000 0.815 124 G HN 0.725 nan 8.290 nan 0.000 0.497 125 V N 0.210 120.169 119.914 0.076 0.000 2.673 125 V HA 0.209 4.329 4.120 0.000 0.000 0.303 125 V C 1.586 177.734 176.094 0.090 0.000 1.046 125 V CA 1.287 63.641 62.300 0.089 0.000 1.126 125 V CB 1.198 33.091 31.823 0.116 0.000 0.934 125 V HN 0.694 nan 8.190 nan 0.000 0.487 126 K N 3.398 123.855 120.400 0.096 0.000 2.417 126 K HA 0.219 4.539 4.320 0.000 0.000 0.196 126 K C 0.255 176.954 176.600 0.165 0.000 1.023 126 K CA 0.377 56.721 56.287 0.094 0.000 1.122 126 K CB -0.022 32.518 32.500 0.067 0.000 0.850 126 K HN 0.835 nan 8.250 nan 0.000 0.521 127 H N -0.549 118.547 119.070 0.043 0.000 3.098 127 H HA 0.252 4.808 4.556 0.000 0.000 0.293 127 H C -1.639 173.723 175.328 0.056 0.000 1.231 127 H CA -0.679 55.394 56.048 0.041 0.000 1.592 127 H CB 0.742 30.514 29.762 0.016 0.000 2.251 127 H HN 0.060 nan 8.280 nan 0.000 0.415 128 I N 5.911 126.615 120.570 0.222 0.000 2.389 128 I HA 0.279 4.450 4.170 0.000 0.000 0.288 128 I C -0.337 175.822 176.117 0.070 0.000 0.999 128 I CA -0.965 60.398 61.300 0.106 0.000 1.129 128 I CB 1.833 39.931 38.000 0.163 0.000 1.288 128 I HN 0.172 nan 8.210 nan 0.000 0.444 129 V N 7.243 127.118 119.914 -0.065 0.000 2.398 129 V HA 0.411 4.532 4.120 0.000 0.000 0.286 129 V C -0.263 175.836 176.094 0.007 0.000 1.026 129 V CA -0.638 61.629 62.300 -0.055 0.000 0.868 129 V CB 2.235 33.964 31.823 -0.157 0.000 0.982 129 V HN 0.475 nan 8.190 nan 0.000 0.443 130 V N 6.425 126.363 119.914 0.041 0.000 2.588 130 V HA 0.597 4.717 4.120 0.000 0.000 0.304 130 V C -0.616 175.482 176.094 0.007 0.000 1.042 130 V CA -0.339 61.984 62.300 0.039 0.000 0.877 130 V CB 2.356 34.226 31.823 0.078 0.000 0.996 130 V HN 0.606 nan 8.190 nan 0.000 0.425 131 V N 7.115 127.031 119.914 0.003 0.000 2.394 131 V HA 0.832 4.952 4.120 0.000 0.000 0.282 131 V C 0.794 176.884 176.094 -0.007 0.000 1.031 131 V CA 0.703 62.995 62.300 -0.014 0.000 0.881 131 V CB 0.935 32.756 31.823 -0.005 0.000 0.982 131 V HN 1.065 nan 8.190 nan 0.000 0.451 132 G N 2.994 111.777 108.800 -0.029 0.000 3.257 132 G HA2 0.661 4.621 3.960 0.000 0.000 0.205 132 G HA3 0.661 4.621 3.960 0.000 0.000 0.205 132 G C -0.755 174.123 174.900 -0.037 0.000 1.234 132 G CA -0.304 44.783 45.100 -0.022 0.000 0.918 132 G HN 0.713 nan 8.290 nan 0.000 0.602 133 S N -0.798 114.872 115.700 -0.049 0.000 2.547 133 S HA 0.560 5.031 4.470 0.000 0.000 0.281 133 S C 0.074 174.619 174.600 -0.092 0.000 1.118 133 S CA -0.607 57.555 58.200 -0.063 0.000 0.947 133 S CB 1.019 64.181 63.200 -0.062 0.000 1.053 133 S HN 0.483 nan 8.310 nan 0.000 0.482 134 M N 2.861 122.413 119.600 -0.080 0.000 2.245 134 M HA 0.251 4.731 4.480 0.000 0.000 0.312 134 M C 1.559 177.760 176.300 -0.165 0.000 1.070 134 M CA 1.888 57.138 55.300 -0.083 0.000 1.162 134 M CB 0.032 32.612 32.600 -0.034 0.000 1.448 134 M HN 1.181 nan 8.290 nan 0.000 0.446 135 G N 0.519 109.230 108.800 -0.148 0.000 2.255 135 G HA2 -0.170 3.790 3.960 0.000 0.000 0.196 135 G HA3 -0.170 3.790 3.960 0.000 0.000 0.196 135 G C 0.763 175.574 174.900 -0.148 0.000 0.998 135 G CA 0.053 44.997 45.100 -0.260 0.000 0.656 135 G HN 0.956 nan 8.290 nan 0.000 0.490 136 G N 0.672 109.403 108.800 -0.116 0.000 2.509 136 G HA2 0.156 4.116 3.960 0.000 0.000 0.218 136 G HA3 0.156 4.116 3.960 0.000 0.000 0.218 136 G C 1.728 176.602 174.900 -0.044 0.000 1.124 136 G CA 2.387 47.438 45.100 -0.082 0.000 0.776 136 G HN 1.394 nan 8.290 nan 0.000 0.547 137 T N -2.271 112.267 114.554 -0.026 0.000 3.088 137 T HA 0.043 4.394 4.350 0.000 0.000 0.259 137 T C 0.880 175.590 174.700 0.017 0.000 1.122 137 T CA 0.344 62.442 62.100 -0.003 0.000 1.095 137 T CB 0.034 68.904 68.868 0.003 0.000 0.930 137 T HN 0.186 nan 8.240 nan 0.000 0.508 138 N N 2.233 120.957 118.700 0.040 0.000 2.564 138 N HA 0.347 5.087 4.740 0.000 0.000 0.248 138 N C -1.943 173.608 175.510 0.069 0.000 0.986 138 N CA -2.564 50.526 53.050 0.065 0.000 0.921 138 N CB 1.879 40.435 38.487 0.115 0.000 1.136 138 N HN -0.103 nan 8.380 nan 0.000 0.509 139 P HA -0.039 nan 4.420 nan 0.000 0.222 139 P C -0.329 176.991 177.300 0.034 0.000 1.147 139 P CA 1.092 64.197 63.100 0.010 0.000 0.790 139 P CB 0.422 32.109 31.700 -0.022 0.000 0.780 140 D N -2.409 118.017 120.400 0.043 0.000 2.328 140 D HA -0.033 4.607 4.640 0.000 0.000 0.221 140 D C 0.868 177.202 176.300 0.056 0.000 1.072 140 D CA -0.032 53.991 54.000 0.038 0.000 0.850 140 D CB -0.696 40.112 40.800 0.013 0.000 0.922 140 D HN 0.221 nan 8.370 nan 0.000 0.516 141 H N 1.804 120.876 119.070 0.004 0.000 3.115 141 H HA -0.054 4.502 4.556 0.000 0.000 0.324 141 H C -1.270 174.069 175.328 0.018 0.000 1.007 141 H CA -0.620 55.433 56.048 0.008 0.000 1.385 141 H CB 1.197 30.962 29.762 0.006 0.000 1.351 141 H HN 0.007 nan 8.280 nan 0.000 0.592 142 P HA -0.193 nan 4.420 nan 0.000 0.216 142 P C 1.950 179.350 177.300 0.167 0.000 1.150 142 P CA 1.008 64.126 63.100 0.029 0.000 0.843 142 P CB 0.210 31.862 31.700 -0.080 0.000 0.787 143 L N -0.653 120.788 121.223 0.364 0.000 2.349 143 L HA -0.140 4.200 4.340 0.000 0.000 0.220 143 L C 2.121 179.092 176.870 0.169 0.000 1.130 143 L CA 1.101 56.066 54.840 0.209 0.000 0.791 143 L CB -0.814 41.325 42.059 0.133 0.000 0.918 143 L HN 0.069 nan 8.230 nan 0.000 0.444 144 N N 0.181 118.989 118.700 0.180 0.000 2.409 144 N HA -0.104 4.636 4.740 0.000 0.000 0.179 144 N C 1.580 177.200 175.510 0.183 0.000 1.032 144 N CA 0.828 53.981 53.050 0.172 0.000 0.898 144 N CB 0.118 38.685 38.487 0.133 0.000 0.971 144 N HN 0.451 nan 8.380 nan 0.000 0.441 145 K N 0.493 120.980 120.400 0.145 0.000 2.228 145 K HA 0.023 4.343 4.320 0.000 0.000 0.202 145 K C 0.499 177.175 176.600 0.127 0.000 1.051 145 K CA -0.135 56.229 56.287 0.129 0.000 0.960 145 K CB -0.005 32.548 32.500 0.088 0.000 0.743 145 K HN -0.037 nan 8.250 nan 0.000 0.458 146 L N 1.733 123.018 121.223 0.105 0.000 2.827 146 L HA -0.065 4.275 4.340 0.000 0.000 0.293 146 L C 0.733 177.606 176.870 0.005 0.000 1.156 146 L CA 1.293 56.154 54.840 0.036 0.000 1.145 146 L CB -1.056 40.990 42.059 -0.022 0.000 1.474 146 L HN 0.536 nan 8.230 nan 0.000 0.442 147 G N 3.343 112.147 108.800 0.006 0.000 2.176 147 G HA2 -0.332 3.628 3.960 0.000 0.000 0.232 147 G HA3 -0.332 3.628 3.960 0.000 0.000 0.232 147 G C 0.698 175.702 174.900 0.175 0.000 0.986 147 G CA 0.285 45.342 45.100 -0.073 0.000 0.643 147 G HN 0.973 nan 8.290 nan 0.000 0.522 148 N N -1.727 117.118 118.700 0.243 0.000 2.882 148 N HA -0.142 4.598 4.740 0.000 0.000 0.249 148 N C 1.517 177.282 175.510 0.425 0.000 1.079 148 N CA 2.393 55.621 53.050 0.297 0.000 0.800 148 N CB -1.342 37.314 38.487 0.282 0.000 1.124 148 N HN 1.355 nan 8.380 nan 0.000 0.557 149 G N -0.023 109.080 108.800 0.505 0.000 2.492 149 G HA2 -0.061 3.900 3.960 0.000 0.000 0.214 149 G HA3 -0.061 3.900 3.960 0.000 0.000 0.214 149 G C 0.732 175.908 174.900 0.460 0.000 1.147 149 G CA 0.693 46.068 45.100 0.457 0.000 0.809 149 G HN 0.576 nan 8.290 nan 0.000 0.533 150 N N -0.887 118.028 118.700 0.359 0.000 2.747 150 N HA -0.194 4.547 4.740 0.000 0.000 0.249 150 N C 1.084 176.790 175.510 0.326 0.000 1.107 150 N CA 0.738 53.945 53.050 0.261 0.000 0.707 150 N CB -1.579 37.004 38.487 0.159 0.000 1.054 150 N HN 0.405 nan 8.380 nan 0.000 0.555 151 I N 0.040 120.806 120.570 0.328 0.000 2.185 151 I HA -0.334 3.836 4.170 0.000 0.000 0.246 151 I C 1.877 178.104 176.117 0.183 0.000 1.088 151 I CA 1.581 63.044 61.300 0.271 0.000 1.347 151 I CB -0.061 38.050 38.000 0.184 0.000 1.041 151 I HN 0.403 nan 8.210 nan 0.000 0.415 152 L N -0.264 121.014 121.223 0.092 0.000 2.079 152 L HA -0.233 4.107 4.340 0.000 0.000 0.210 152 L C 2.442 179.306 176.870 -0.010 0.000 1.081 152 L CA 1.041 55.886 54.840 0.010 0.000 0.752 152 L CB -0.628 41.386 42.059 -0.075 0.000 0.896 152 L HN 0.166 nan 8.230 nan 0.000 0.433 153 V N -1.427 118.452 119.914 -0.059 0.000 2.323 153 V HA -0.244 3.876 4.120 0.000 0.000 0.244 153 V C 2.131 178.113 176.094 -0.186 0.000 1.041 153 V CA 1.772 63.958 62.300 -0.190 0.000 1.025 153 V CB -0.642 30.959 31.823 -0.369 0.000 0.656 153 V HN 0.466 nan 8.190 nan 0.000 0.451 154 W N 0.603 121.895 121.300 -0.013 0.000 2.321 154 W HA -0.189 4.471 4.660 0.001 0.000 0.306 154 W C 2.560 179.105 176.519 0.044 0.000 1.217 154 W CA 1.477 58.823 57.345 0.002 0.000 1.257 154 W CB -0.350 29.125 29.460 0.026 0.000 1.145 154 W HN 0.117 nan 8.180 nan 0.000 0.509 155 K N -0.057 120.488 120.400 0.242 0.000 2.148 155 K HA -0.167 4.154 4.320 0.000 0.000 0.204 155 K C 1.987 178.667 176.600 0.133 0.000 1.050 155 K CA 1.339 57.729 56.287 0.170 0.000 0.942 155 K CB -0.280 32.281 32.500 0.101 0.000 0.724 155 K HN 0.010 nan 8.250 nan 0.000 0.446 156 R N 1.749 122.294 120.500 0.074 0.000 2.092 156 R HA -0.119 4.221 4.340 0.000 0.000 0.231 156 R C 2.089 178.452 176.300 0.106 0.000 1.119 156 R CA 1.532 57.678 56.100 0.076 0.000 0.970 156 R CB 0.004 30.317 30.300 0.021 0.000 0.864 156 R HN 0.001 nan 8.270 nan 0.000 0.440 157 K N -0.316 120.091 120.400 0.011 0.000 2.032 157 K HA -0.143 4.177 4.320 0.000 0.000 0.209 157 K C 1.889 178.531 176.600 0.069 0.000 1.048 157 K CA 1.617 57.822 56.287 -0.137 0.000 0.927 157 K CB -0.251 32.029 32.500 -0.368 0.000 0.712 157 K HN 0.258 nan 8.250 nan 0.000 0.441 158 A N 1.114 124.123 122.820 0.314 0.000 1.902 158 A HA -0.204 4.116 4.320 0.000 0.000 0.217 158 A C 1.889 179.684 177.584 0.352 0.000 1.181 158 A CA 1.770 54.100 52.037 0.488 0.000 0.623 158 A CB -0.507 18.734 19.000 0.402 0.000 0.818 158 A HN 0.495 nan 8.150 nan 0.000 0.443 159 E N -1.056 119.301 120.200 0.262 0.000 2.038 159 E HA -0.279 4.071 4.350 0.000 0.000 0.195 159 E C 2.293 179.061 176.600 0.280 0.000 1.000 159 E CA 1.565 58.121 56.400 0.261 0.000 0.803 159 E CB -0.154 29.690 29.700 0.240 0.000 0.750 159 E HN 0.690 nan 8.360 nan 0.000 0.448 160 Q N 0.200 120.154 119.800 0.257 0.000 2.096 160 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 160 Q C 1.865 177.834 176.000 -0.053 0.000 0.982 160 Q CA 1.603 57.356 55.803 -0.082 0.000 0.850 160 Q CB -0.568 28.083 28.738 -0.145 0.000 0.901 160 Q HN 0.410 nan 8.270 nan 0.000 0.422 161 Y N -0.159 120.142 120.300 0.001 0.000 2.207 161 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 161 Y C 1.800 177.708 175.900 0.012 0.000 1.156 161 Y CA 1.648 59.799 58.100 0.086 0.000 1.182 161 Y CB -0.237 38.469 38.460 0.410 0.000 0.979 161 Y HN 0.342 nan 8.280 nan 0.000 0.521 162 L N 0.329 121.596 121.223 0.072 0.000 2.072 162 L HA 0.010 4.350 4.340 0.000 0.000 0.205 162 L C 2.388 179.012 176.870 -0.411 0.000 1.079 162 L CA 2.073 56.861 54.840 -0.087 0.000 0.752 162 L CB -1.288 40.784 42.059 0.023 0.000 0.906 162 L HN 0.184 nan 8.230 nan 0.000 0.436 163 A N -1.013 121.465 122.820 -0.571 0.000 1.969 163 A HA -0.177 4.144 4.320 0.000 0.000 0.218 163 A C 1.913 179.235 177.584 -0.437 0.000 1.169 163 A CA 1.724 53.204 52.037 -0.929 0.000 0.635 163 A CB -0.687 17.935 19.000 -0.630 0.000 0.810 163 A HN 0.526 nan 8.150 nan 0.000 0.445 164 D N -0.242 119.953 120.400 -0.342 0.000 2.317 164 D HA -0.072 4.569 4.640 0.000 0.000 0.211 164 D C 2.311 178.449 176.300 -0.269 0.000 0.966 164 D CA 1.327 55.165 54.000 -0.269 0.000 0.876 164 D CB -0.091 40.554 40.800 -0.258 0.000 0.927 164 D HN 0.592 nan 8.370 nan 0.000 0.519 165 S N -0.842 114.666 115.700 -0.320 0.000 2.428 165 S HA 0.081 4.552 4.470 0.000 0.000 0.230 165 S C 1.877 176.402 174.600 -0.125 0.000 1.014 165 S CA 1.276 59.313 58.200 -0.271 0.000 0.957 165 S CB 0.223 63.256 63.200 -0.278 0.000 0.784 165 S HN 0.292 nan 8.310 nan 0.000 0.499 166 G N 0.133 108.897 108.800 -0.060 0.000 2.232 166 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 166 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 166 G C 0.210 175.139 174.900 0.049 0.000 0.996 166 G CA 0.086 45.186 45.100 -0.000 0.000 0.626 166 G HN 0.676 nan 8.290 nan 0.000 0.509 167 T N 3.489 118.080 114.554 0.062 0.000 2.869 167 T HA 0.505 4.855 4.350 0.000 0.000 0.295 167 T C -2.300 172.520 174.700 0.200 0.000 0.987 167 T CA -0.628 61.536 62.100 0.106 0.000 1.109 167 T CB 1.687 70.616 68.868 0.102 0.000 0.932 167 T HN 0.067 nan 8.240 nan 0.000 0.518 168 P HA 0.131 nan 4.420 nan 0.000 0.262 168 P C -1.045 176.384 177.300 0.215 0.000 1.199 168 P CA 0.038 63.187 63.100 0.081 0.000 0.763 168 P CB -0.041 31.617 31.700 -0.070 0.000 0.790 169 Y N 0.021 120.389 120.300 0.113 0.000 2.598 169 Y HA 0.841 5.391 4.550 0.000 0.000 0.340 169 Y C -0.546 175.473 175.900 0.197 0.000 1.038 169 Y CA -1.281 56.929 58.100 0.182 0.000 1.100 169 Y CB 0.913 39.451 38.460 0.130 0.000 1.281 169 Y HN 0.080 nan 8.280 nan 0.000 0.488 170 T N 3.565 118.284 114.554 0.274 0.000 2.890 170 T HA 0.503 4.853 4.350 0.000 0.000 0.295 170 T C -0.841 173.964 174.700 0.174 0.000 0.993 170 T CA -0.368 61.839 62.100 0.179 0.000 0.979 170 T CB 0.427 69.410 68.868 0.191 0.000 0.967 170 T HN 0.602 nan 8.240 nan 0.000 0.441 171 I N 4.076 124.736 120.570 0.150 0.000 2.339 171 I HA 0.458 4.628 4.170 0.000 0.000 0.290 171 I C -0.440 175.524 176.117 -0.255 0.000 0.994 171 I CA -0.710 60.612 61.300 0.037 0.000 1.191 171 I CB 1.198 39.263 38.000 0.109 0.000 1.343 171 I HN 0.524 nan 8.210 nan 0.000 0.458 172 I N 6.922 127.323 120.570 -0.283 0.000 2.405 172 I HA 0.330 4.500 4.170 0.000 0.000 0.280 172 I C 0.009 175.967 176.117 -0.264 0.000 1.027 172 I CA -0.503 60.504 61.300 -0.489 0.000 1.161 172 I CB 0.768 38.599 38.000 -0.282 0.000 1.300 172 I HN 0.423 nan 8.210 nan 0.000 0.463 173 R N 5.075 125.418 120.500 -0.261 0.000 2.419 173 R HA 0.510 4.850 4.340 0.000 0.000 0.305 173 R C 0.228 176.483 176.300 -0.074 0.000 1.242 173 R CA -0.267 55.752 56.100 -0.135 0.000 1.105 173 R CB 0.710 30.932 30.300 -0.130 0.000 1.116 173 R HN 0.687 nan 8.270 nan 0.000 0.523 174 A N 2.017 124.810 122.820 -0.045 0.000 2.386 174 A HA 0.505 4.825 4.320 0.000 0.000 0.248 174 A C 0.746 178.330 177.584 -0.001 0.000 1.082 174 A CA -0.095 51.939 52.037 -0.005 0.000 0.789 174 A CB 0.479 19.482 19.000 0.005 0.000 1.025 174 A HN 0.701 nan 8.150 nan 0.000 0.490 175 G N -0.112 108.699 108.800 0.018 0.000 2.563 175 G HA2 0.483 4.444 3.960 0.000 0.000 0.283 175 G HA3 0.483 4.444 3.960 0.000 0.000 0.283 175 G C 0.636 175.544 174.900 0.015 0.000 1.309 175 G CA -0.138 44.972 45.100 0.018 0.000 1.022 175 G HN 1.327 nan 8.290 nan 0.000 0.501 176 G N -1.094 107.717 108.800 0.018 0.000 2.321 176 G HA2 0.317 4.277 3.960 0.000 0.000 0.237 176 G HA3 0.317 4.277 3.960 0.000 0.000 0.237 176 G C 0.153 175.061 174.900 0.014 0.000 1.282 176 G CA -0.285 44.823 45.100 0.015 0.000 0.886 176 G HN 0.491 nan 8.290 nan 0.000 0.528 177 L N 1.824 123.053 121.223 0.009 0.000 2.349 177 L HA 0.423 4.763 4.340 0.000 0.000 0.275 177 L C 0.341 177.218 176.870 0.012 0.000 1.115 177 L CA -0.351 54.496 54.840 0.012 0.000 0.820 177 L CB 0.904 42.969 42.059 0.010 0.000 1.135 177 L HN 0.270 nan 8.230 nan 0.000 0.445 178 L N 2.354 123.586 121.223 0.016 0.000 2.341 178 L HA 0.427 4.767 4.340 0.000 0.000 0.267 178 L C -0.631 176.249 176.870 0.017 0.000 1.009 178 L CA -0.780 54.069 54.840 0.015 0.000 0.819 178 L CB 2.293 44.361 42.059 0.016 0.000 1.323 178 L HN 0.470 nan 8.230 nan 0.000 0.425 179 D N 3.168 123.577 120.400 0.015 0.000 2.518 179 D HA 0.287 4.927 4.640 0.000 0.000 0.230 179 D C -0.470 175.841 176.300 0.017 0.000 1.138 179 D CA -0.021 53.989 54.000 0.017 0.000 0.964 179 D CB 0.679 41.488 40.800 0.015 0.000 1.011 179 D HN 0.227 nan 8.370 nan 0.000 0.517 180 K N 1.083 121.495 120.400 0.020 0.000 2.508 180 K HA 0.226 4.546 4.320 0.000 0.000 0.260 180 K C 0.047 176.661 176.600 0.023 0.000 0.949 180 K CA -0.825 55.474 56.287 0.019 0.000 0.834 180 K CB 2.241 34.752 32.500 0.018 0.000 1.365 180 K HN 0.059 nan 8.250 nan 0.000 0.437 181 E N 1.047 121.261 120.200 0.023 0.000 2.653 181 E HA -0.010 4.340 4.350 0.000 0.000 0.264 181 E C 0.485 177.104 176.600 0.032 0.000 0.949 181 E CA 0.598 57.013 56.400 0.026 0.000 0.953 181 E CB 0.213 29.927 29.700 0.023 0.000 0.925 181 E HN 0.704 nan 8.360 nan 0.000 0.475 182 G N 0.177 109.001 108.800 0.039 0.000 2.511 182 G HA2 0.456 4.416 3.960 0.000 0.000 0.316 182 G HA3 0.456 4.416 3.960 0.000 0.000 0.316 182 G C 0.785 175.718 174.900 0.056 0.000 1.210 182 G CA -0.099 45.031 45.100 0.051 0.000 0.969 182 G HN 0.677 nan 8.290 nan 0.000 0.492 183 G N -2.347 106.498 108.800 0.076 0.000 2.189 183 G HA2 -0.102 3.858 3.960 0.000 0.000 0.267 183 G HA3 -0.102 3.858 3.960 0.000 0.000 0.267 183 G C 0.634 175.561 174.900 0.046 0.000 0.975 183 G CA 1.269 46.416 45.100 0.079 0.000 0.644 183 G HN 2.093 nan 8.290 nan 0.000 0.537 184 V N -3.490 116.443 119.914 0.032 0.000 2.771 184 V HA 0.757 4.877 4.120 0.000 0.000 0.355 184 V C 0.250 176.347 176.094 0.006 0.000 1.289 184 V CA -0.523 61.786 62.300 0.015 0.000 1.231 184 V CB -0.276 31.556 31.823 0.016 0.000 1.396 184 V HN 0.440 nan 8.190 nan 0.000 0.628 185 R N 0.062 120.562 120.500 0.000 0.000 2.781 185 R HA 0.521 4.861 4.340 0.000 0.000 0.269 185 R C -1.084 175.197 176.300 -0.031 0.000 1.025 185 R CA -0.715 55.379 56.100 -0.009 0.000 0.914 185 R CB 2.485 32.786 30.300 0.003 0.000 1.236 185 R HN 0.478 nan 8.270 nan 0.000 0.465 186 E N 2.431 122.610 120.200 -0.035 0.000 2.001 186 E HA 0.165 4.516 4.350 0.000 0.000 0.279 186 E C -0.741 175.829 176.600 -0.049 0.000 1.045 186 E CA -0.272 56.095 56.400 -0.056 0.000 0.833 186 E CB 0.405 30.076 29.700 -0.049 0.000 1.077 186 E HN 0.313 nan 8.360 nan 0.000 0.397 187 L N 6.132 127.315 121.223 -0.066 0.000 2.361 187 L HA 0.211 4.551 4.340 0.000 0.000 0.278 187 L C -0.000 176.831 176.870 -0.064 0.000 1.113 187 L CA -0.175 54.638 54.840 -0.044 0.000 0.849 187 L CB 0.179 42.217 42.059 -0.035 0.000 1.155 187 L HN 0.466 nan 8.230 nan 0.000 0.452 188 L N 4.297 125.502 121.223 -0.029 0.000 2.360 188 L HA 0.616 4.957 4.340 0.000 0.000 0.271 188 L C -0.312 176.552 176.870 -0.009 0.000 1.057 188 L CA -0.776 54.044 54.840 -0.033 0.000 0.803 188 L CB 1.994 44.045 42.059 -0.014 0.000 1.207 188 L HN 0.260 nan 8.230 nan 0.000 0.445 189 V N 1.186 121.080 119.914 -0.033 0.000 2.577 189 V HA 0.772 4.892 4.120 0.000 0.000 0.303 189 V C 0.251 176.363 176.094 0.029 0.000 1.042 189 V CA -0.317 61.981 62.300 -0.003 0.000 0.872 189 V CB 1.530 33.224 31.823 -0.215 0.000 0.998 189 V HN 0.945 nan 8.190 nan 0.000 0.423 190 G N 3.415 112.281 108.800 0.109 0.000 3.222 190 G HA2 0.750 4.711 3.960 0.000 0.000 0.263 190 G HA3 0.750 4.711 3.960 0.000 0.000 0.263 190 G C -1.415 173.556 174.900 0.118 0.000 1.312 190 G CA -0.636 44.515 45.100 0.084 0.000 0.934 190 G HN 0.604 nan 8.290 nan 0.000 0.577 191 K N -0.360 120.084 120.400 0.074 0.000 2.443 191 K HA 0.369 4.689 4.320 0.000 0.000 0.251 191 K C -0.959 175.661 176.600 0.033 0.000 0.972 191 K CA -0.613 55.711 56.287 0.062 0.000 0.833 191 K CB 1.456 33.992 32.500 0.060 0.000 1.317 191 K HN 0.466 nan 8.250 nan 0.000 0.441 192 D N 3.389 123.796 120.400 0.011 0.000 2.829 192 D HA -0.212 4.428 4.640 0.000 0.000 0.219 192 D C -0.506 175.798 176.300 0.006 0.000 1.239 192 D CA 1.412 55.411 54.000 -0.002 0.000 0.685 192 D CB -0.722 40.085 40.800 0.012 0.000 0.950 192 D HN 0.775 nan 8.370 nan 0.000 0.398 193 D N -0.837 119.564 120.400 0.002 0.000 3.041 193 D HA -0.258 4.383 4.640 0.000 0.000 0.214 193 D C 1.304 177.619 176.300 0.025 0.000 1.153 193 D CA 1.612 55.621 54.000 0.015 0.000 0.972 193 D CB -0.798 40.014 40.800 0.021 0.000 1.126 193 D HN 0.666 nan 8.370 nan 0.000 0.400 194 E N -0.066 120.147 120.200 0.023 0.000 2.171 194 E HA -0.167 4.183 4.350 0.000 0.000 0.197 194 E C 2.245 178.859 176.600 0.023 0.000 0.997 194 E CA 0.754 57.167 56.400 0.022 0.000 0.810 194 E CB -0.115 29.597 29.700 0.021 0.000 0.738 194 E HN 0.460 nan 8.360 nan 0.000 0.467 195 L N 0.632 121.871 121.223 0.026 0.000 2.362 195 L HA -0.137 4.204 4.340 0.000 0.000 0.219 195 L C 2.091 178.977 176.870 0.027 0.000 1.134 195 L CA 0.423 55.279 54.840 0.026 0.000 0.807 195 L CB -0.179 41.899 42.059 0.031 0.000 0.927 195 L HN 0.196 nan 8.230 nan 0.000 0.447 196 L N -0.917 120.325 121.223 0.033 0.000 2.376 196 L HA -0.125 4.216 4.340 0.000 0.000 0.219 196 L C 2.428 179.315 176.870 0.028 0.000 1.133 196 L CA 0.345 55.209 54.840 0.040 0.000 0.816 196 L CB -0.314 41.782 42.059 0.062 0.000 0.933 196 L HN 0.334 nan 8.230 nan 0.000 0.449 197 Q N -0.283 119.530 119.800 0.021 0.000 2.245 197 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 197 Q C 1.455 177.462 176.000 0.012 0.000 0.955 197 Q CA 1.109 56.920 55.803 0.014 0.000 0.870 197 Q CB -0.334 28.411 28.738 0.012 0.000 0.945 197 Q HN 0.595 nan 8.270 nan 0.000 0.461 198 T N -1.620 112.941 114.554 0.013 0.000 2.793 198 T HA 0.123 4.473 4.350 0.000 0.000 0.299 198 T C 0.638 175.344 174.700 0.011 0.000 1.038 198 T CA -0.441 61.665 62.100 0.010 0.000 0.948 198 T CB 0.938 69.812 68.868 0.009 0.000 1.231 198 T HN -0.097 nan 8.240 nan 0.000 0.538 199 D N -0.304 120.101 120.400 0.008 0.000 2.479 199 D HA 0.104 4.744 4.640 0.000 0.000 0.218 199 D C 0.583 176.889 176.300 0.009 0.000 1.177 199 D CA 0.043 54.049 54.000 0.009 0.000 0.830 199 D CB 0.168 40.971 40.800 0.005 0.000 1.014 199 D HN 0.749 nan 8.370 nan 0.000 0.503 200 T N -1.198 113.362 114.554 0.010 0.000 3.256 200 T HA 0.208 4.558 4.350 0.000 0.000 0.249 200 T C 0.658 175.368 174.700 0.016 0.000 0.975 200 T CA -0.683 61.423 62.100 0.010 0.000 1.011 200 T CB -0.224 68.647 68.868 0.005 0.000 1.127 200 T HN 0.060 nan 8.240 nan 0.000 0.543 201 K N 0.445 120.857 120.400 0.020 0.000 2.832 201 K HA 0.342 4.662 4.320 0.000 0.000 0.211 201 K C -0.170 176.446 176.600 0.026 0.000 1.112 201 K CA -0.624 55.679 56.287 0.026 0.000 1.108 201 K CB -0.014 32.504 32.500 0.030 0.000 0.899 201 K HN 0.408 nan 8.250 nan 0.000 0.464 202 T N -3.028 111.541 114.554 0.024 0.000 2.868 202 T HA 0.571 4.922 4.350 0.000 0.000 0.306 202 T C -1.135 173.580 174.700 0.025 0.000 1.224 202 T CA -0.846 61.268 62.100 0.023 0.000 1.012 202 T CB 2.119 70.998 68.868 0.018 0.000 1.221 202 T HN 0.048 nan 8.240 nan 0.000 0.499 203 V N 1.355 121.285 119.914 0.027 0.000 3.000 203 V HA 0.618 4.738 4.120 0.000 0.000 0.300 203 V C -3.033 173.080 176.094 0.031 0.000 1.251 203 V CA -2.084 60.235 62.300 0.032 0.000 0.972 203 V CB 2.600 34.450 31.823 0.045 0.000 1.065 203 V HN 0.868 nan 8.190 nan 0.000 0.431 204 P HA 0.329 nan 4.420 nan 0.000 0.269 204 P C 0.349 177.670 177.300 0.036 0.000 1.215 204 P CA 0.014 63.133 63.100 0.032 0.000 0.780 204 P CB 0.510 32.231 31.700 0.034 0.000 0.898 205 R N 2.219 122.738 120.500 0.031 0.000 2.081 205 R HA -0.142 4.199 4.340 0.000 0.000 0.235 205 R C 2.007 178.329 176.300 0.036 0.000 1.131 205 R CA 1.850 57.968 56.100 0.031 0.000 0.960 205 R CB -0.870 29.445 30.300 0.026 0.000 0.856 205 R HN 0.521 nan 8.270 nan 0.000 0.436 206 A N 1.260 124.103 122.820 0.038 0.000 2.019 206 A HA -0.169 4.152 4.320 0.000 0.000 0.219 206 A C 1.452 179.068 177.584 0.053 0.000 1.164 206 A CA 1.569 53.631 52.037 0.042 0.000 0.644 206 A CB -0.208 18.816 19.000 0.041 0.000 0.805 206 A HN 0.210 nan 8.150 nan 0.000 0.449 207 D N -0.486 119.952 120.400 0.063 0.000 2.277 207 D HA -0.026 4.614 4.640 0.000 0.000 0.208 207 D C 1.977 178.330 176.300 0.089 0.000 0.962 207 D CA 0.965 55.018 54.000 0.088 0.000 0.865 207 D CB 0.019 40.875 40.800 0.093 0.000 0.939 207 D HN 0.275 nan 8.370 nan 0.000 0.510 208 V N 1.723 121.679 119.914 0.070 0.000 2.323 208 V HA -0.173 3.948 4.120 0.000 0.000 0.244 208 V C 2.644 178.769 176.094 0.052 0.000 1.041 208 V CA 1.662 64.003 62.300 0.069 0.000 1.025 208 V CB -0.712 31.140 31.823 0.048 0.000 0.656 208 V HN 0.141 nan 8.190 nan 0.000 0.451 209 A N -0.305 122.536 122.820 0.035 0.000 1.978 209 A HA -0.298 4.022 4.320 0.000 0.000 0.220 209 A C 2.183 179.768 177.584 0.001 0.000 1.170 209 A CA 2.294 54.340 52.037 0.015 0.000 0.636 209 A CB -0.454 18.555 19.000 0.016 0.000 0.810 209 A HN 0.626 nan 8.150 nan 0.000 0.448 210 E N -0.556 119.650 120.200 0.010 0.000 2.051 210 E HA -0.070 4.280 4.350 0.000 0.000 0.189 210 E C 1.798 178.331 176.600 -0.112 0.000 0.979 210 E CA 1.095 57.466 56.400 -0.048 0.000 0.803 210 E CB -0.138 29.566 29.700 0.005 0.000 0.761 210 E HN 0.236 nan 8.360 nan 0.000 0.451 211 V N 1.257 121.169 119.914 -0.003 0.000 2.469 211 V HA -0.361 3.759 4.120 0.000 0.000 0.251 211 V C 2.603 178.817 176.094 0.199 0.000 1.064 211 V CA 1.738 64.098 62.300 0.100 0.000 1.066 211 V CB -0.914 31.061 31.823 0.253 0.000 0.667 211 V HN 0.722 nan 8.190 nan 0.000 0.461 212 C N -0.552 118.800 119.300 0.087 0.000 2.446 212 C HA -0.070 4.390 4.460 0.000 0.000 0.277 212 C C 2.473 177.454 174.990 -0.015 0.000 1.275 212 C CA 0.288 59.329 59.018 0.038 0.000 1.727 212 C CB -1.176 26.553 27.740 -0.018 0.000 2.010 212 C HN 0.458 nan 8.230 nan 0.000 0.486 213 I N 1.253 121.795 120.570 -0.047 0.000 2.252 213 I HA -0.134 4.036 4.170 0.000 0.000 0.245 213 I C 2.845 178.998 176.117 0.060 0.000 1.102 213 I CA 1.623 62.881 61.300 -0.069 0.000 1.385 213 I CB -1.224 36.745 38.000 -0.051 0.000 1.064 213 I HN 0.484 nan 8.210 nan 0.000 0.414 214 Q N 0.568 120.392 119.800 0.039 0.000 2.119 214 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 214 Q C 2.412 178.664 176.000 0.419 0.000 0.972 214 Q CA 1.569 57.485 55.803 0.189 0.000 0.847 214 Q CB -0.484 28.110 28.738 -0.240 0.000 0.903 214 Q HN 0.501 nan 8.270 nan 0.000 0.433 215 A N 1.214 124.235 122.820 0.334 0.000 1.986 215 A HA -0.163 4.157 4.320 0.000 0.000 0.220 215 A C 2.237 179.875 177.584 0.091 0.000 1.171 215 A CA 1.148 53.150 52.037 -0.058 0.000 0.640 215 A CB -0.777 18.229 19.000 0.010 0.000 0.811 215 A HN 0.330 nan 8.150 nan 0.000 0.451 216 L N -0.930 120.350 121.223 0.095 0.000 2.131 216 L HA -0.169 4.172 4.340 0.000 0.000 0.210 216 L C 2.245 179.232 176.870 0.195 0.000 1.092 216 L CA 0.986 55.920 54.840 0.157 0.000 0.759 216 L CB -0.468 41.657 42.059 0.111 0.000 0.903 216 L HN 0.391 nan 8.230 nan 0.000 0.435 217 L N -2.021 119.278 121.223 0.128 0.000 2.375 217 L HA 0.042 4.383 4.340 0.000 0.000 0.215 217 L C -0.010 176.660 176.870 -0.335 0.000 1.108 217 L CA 0.163 54.942 54.840 -0.101 0.000 0.830 217 L CB 0.018 41.961 42.059 -0.192 0.000 0.959 217 L HN 0.014 nan 8.230 nan 0.000 0.457 218 F N 0.066 120.034 119.950 0.031 0.000 2.402 218 F HA 0.250 4.777 4.527 0.000 0.000 0.355 218 F C 1.363 177.094 175.800 -0.116 0.000 1.123 218 F CA -0.752 57.241 58.000 -0.011 0.000 1.021 218 F CB 1.086 40.129 39.000 0.072 0.000 1.160 218 F HN -0.161 nan 8.300 nan 0.000 0.451 219 E N 2.109 122.340 120.200 0.051 0.000 2.219 219 E HA -0.214 4.136 4.350 0.000 0.000 0.198 219 E C 1.499 178.063 176.600 -0.061 0.000 0.998 219 E CA 1.368 57.740 56.400 -0.046 0.000 0.818 219 E CB 0.084 29.770 29.700 -0.023 0.000 0.741 219 E HN 0.736 nan 8.360 nan 0.000 0.477 220 E N 0.949 121.163 120.200 0.023 0.000 2.118 220 E HA -0.158 4.192 4.350 0.000 0.000 0.195 220 E C 1.935 178.469 176.600 -0.110 0.000 0.992 220 E CA 1.307 57.705 56.400 -0.004 0.000 0.804 220 E CB -0.354 29.396 29.700 0.083 0.000 0.741 220 E HN 0.293 nan 8.360 nan 0.000 0.458 221 A N 1.014 123.651 122.820 -0.305 0.000 2.070 221 A HA -0.138 4.183 4.320 0.000 0.000 0.220 221 A C 0.836 178.303 177.584 -0.196 0.000 1.159 221 A CA 0.606 52.401 52.037 -0.404 0.000 0.656 221 A CB -0.316 18.173 19.000 -0.851 0.000 0.800 221 A HN 0.061 nan 8.150 nan 0.000 0.453 222 K N 0.982 121.222 120.400 -0.267 0.000 2.485 222 K HA 0.035 4.355 4.320 0.000 0.000 0.277 222 K C -0.196 176.217 176.600 -0.311 0.000 0.990 222 K CA 0.214 56.299 56.287 -0.338 0.000 0.994 222 K CB 0.078 32.361 32.500 -0.362 0.000 0.906 222 K HN 0.419 nan 8.250 nan 0.000 0.488 223 N N 1.778 120.159 118.700 -0.532 0.000 2.727 223 N HA -0.182 4.558 4.740 0.000 0.000 0.249 223 N C -1.052 174.178 175.510 -0.466 0.000 1.048 223 N CA 1.273 53.838 53.050 -0.808 0.000 0.714 223 N CB -0.581 37.687 38.487 -0.366 0.000 0.959 223 N HN 0.466 nan 8.380 nan 0.000 0.544 224 K N 0.072 120.288 120.400 -0.307 0.000 2.385 224 K HA 0.827 5.147 4.320 0.000 0.000 0.248 224 K C -0.332 176.371 176.600 0.173 0.000 0.955 224 K CA -0.620 55.690 56.287 0.038 0.000 0.816 224 K CB 2.573 35.181 32.500 0.180 0.000 1.250 224 K HN 0.156 nan 8.250 nan 0.000 0.434 225 A N 2.440 125.411 122.820 0.252 0.000 2.402 225 A HA 0.765 5.085 4.320 0.000 0.000 0.291 225 A C -1.231 176.473 177.584 0.200 0.000 1.051 225 A CA -0.775 51.354 52.037 0.154 0.000 0.716 225 A CB 0.372 19.450 19.000 0.130 0.000 1.223 225 A HN 0.624 nan 8.150 nan 0.000 0.425 226 F N -0.097 119.893 119.950 0.065 0.000 2.626 226 F HA 0.789 5.316 4.527 0.000 0.000 0.311 226 F C -1.092 174.725 175.800 0.028 0.000 1.088 226 F CA -1.195 56.833 58.000 0.048 0.000 0.949 226 F CB 1.134 40.183 39.000 0.082 0.000 1.322 226 F HN 0.314 nan 8.300 nan 0.000 0.461 227 D N 2.058 122.568 120.400 0.185 0.000 2.175 227 D HA 0.491 5.131 4.640 0.000 0.000 0.248 227 D C -1.202 175.229 176.300 0.219 0.000 1.047 227 D CA -0.071 53.983 54.000 0.090 0.000 0.883 227 D CB 2.341 43.175 40.800 0.057 0.000 1.180 227 D HN 0.643 nan 8.370 nan 0.000 0.438 228 L N 1.136 122.451 121.223 0.152 0.000 2.356 228 L HA 0.724 5.064 4.340 0.000 0.000 0.277 228 L C -0.158 176.772 176.870 0.100 0.000 0.996 228 L CA -0.084 54.874 54.840 0.196 0.000 0.822 228 L CB 1.704 43.905 42.059 0.238 0.000 1.256 228 L HN 0.445 nan 8.230 nan 0.000 0.413 229 G N 1.973 110.821 108.800 0.080 0.000 3.022 229 G HA2 0.780 4.740 3.960 0.000 0.000 0.284 229 G HA3 0.780 4.740 3.960 0.000 0.000 0.284 229 G C -1.484 173.437 174.900 0.035 0.000 1.375 229 G CA -0.001 45.127 45.100 0.048 0.000 0.902 229 G HN 0.936 nan 8.290 nan 0.000 0.538 230 S N -1.490 114.223 115.700 0.022 0.000 2.688 230 S HA 0.729 5.199 4.470 0.000 0.000 0.275 230 S C -1.272 173.329 174.600 0.003 0.000 1.175 230 S CA -0.878 57.327 58.200 0.010 0.000 0.818 230 S CB 2.046 65.255 63.200 0.015 0.000 1.157 230 S HN 0.594 nan 8.310 nan 0.000 0.482 231 K N 0.620 121.017 120.400 -0.005 0.000 2.221 231 K HA 0.616 4.936 4.320 0.000 0.000 0.243 231 K C -2.845 173.753 176.600 -0.003 0.000 0.968 231 K CA -2.368 53.915 56.287 -0.007 0.000 0.846 231 K CB 1.333 33.824 32.500 -0.015 0.000 1.141 231 K HN 0.383 nan 8.250 nan 0.000 0.434 232 P HA -0.111 nan 4.420 nan 0.000 0.269 232 P C -0.569 176.730 177.300 -0.002 0.000 1.211 232 P CA 0.195 63.295 63.100 -0.000 0.000 0.781 232 P CB 0.468 32.168 31.700 -0.001 0.000 0.877 233 E N 0.622 120.822 120.200 0.001 0.000 2.392 233 E HA 0.248 4.598 4.350 0.000 0.000 0.256 233 E C 1.220 177.818 176.600 -0.003 0.000 1.145 233 E CA 0.386 56.786 56.400 -0.000 0.000 0.929 233 E CB -0.185 29.517 29.700 0.004 0.000 0.998 233 E HN 0.684 nan 8.360 nan 0.000 0.442 234 G N 1.794 110.591 108.800 -0.005 0.000 2.353 234 G HA2 -0.371 3.589 3.960 0.000 0.000 0.258 234 G HA3 -0.371 3.589 3.960 0.000 0.000 0.258 234 G C 0.839 175.734 174.900 -0.009 0.000 1.013 234 G CA 1.052 46.148 45.100 -0.006 0.000 0.622 234 G HN 0.716 nan 8.290 nan 0.000 0.535 235 T N -2.374 112.174 114.554 -0.010 0.000 3.278 235 T HA 0.597 4.947 4.350 0.000 0.000 0.251 235 T C 0.308 174.997 174.700 -0.018 0.000 1.039 235 T CA 1.078 63.170 62.100 -0.012 0.000 0.935 235 T CB 0.483 69.345 68.868 -0.011 0.000 1.034 235 T HN 1.661 nan 8.240 nan 0.000 0.575 236 S N -0.334 115.353 115.700 -0.021 0.000 2.712 236 S HA 0.317 4.788 4.470 0.000 0.000 0.279 236 S C -0.956 173.624 174.600 -0.033 0.000 1.025 236 S CA -0.730 57.453 58.200 -0.029 0.000 0.861 236 S CB 0.685 63.864 63.200 -0.036 0.000 1.091 236 S HN 0.302 nan 8.310 nan 0.000 0.457 237 T N 4.559 119.088 114.554 -0.041 0.000 2.888 237 T HA 0.359 4.710 4.350 0.000 0.000 0.301 237 T C -2.578 172.087 174.700 -0.058 0.000 1.001 237 T CA -0.175 61.899 62.100 -0.044 0.000 1.147 237 T CB 0.360 69.199 68.868 -0.050 0.000 0.931 237 T HN 0.380 nan 8.240 nan 0.000 0.541 238 P HA 0.094 nan 4.420 nan 0.000 0.261 238 P C -0.067 177.173 177.300 -0.100 0.000 1.203 238 P CA -0.060 63.009 63.100 -0.051 0.000 0.767 238 P CB -0.018 31.671 31.700 -0.019 0.000 0.785 239 T N 4.475 118.932 114.554 -0.162 0.000 2.822 239 T HA -0.021 4.329 4.350 0.000 0.000 0.288 239 T C 1.154 175.637 174.700 -0.361 0.000 0.991 239 T CA 0.644 62.544 62.100 -0.333 0.000 1.176 239 T CB 0.132 68.708 68.868 -0.487 0.000 0.951 239 T HN 0.384 nan 8.240 nan 0.000 0.526 240 K N 1.398 121.605 120.400 -0.322 0.000 2.491 240 K HA 0.096 4.416 4.320 0.000 0.000 0.211 240 K C 0.201 176.721 176.600 -0.133 0.000 1.210 240 K CA -0.210 55.989 56.287 -0.146 0.000 1.003 240 K CB 0.844 33.320 32.500 -0.040 0.000 1.009 240 K HN 0.431 nan 8.250 nan 0.000 0.577 241 D N 0.236 120.456 120.400 -0.300 0.000 2.462 241 D HA 0.115 4.756 4.640 0.000 0.000 0.249 241 D C -0.049 176.022 176.300 -0.382 0.000 1.117 241 D CA -0.422 53.467 54.000 -0.186 0.000 0.900 241 D CB 0.306 41.020 40.800 -0.144 0.000 1.039 241 D HN -0.073 nan 8.370 nan 0.000 0.516 242 F N 2.169 122.026 119.950 -0.155 0.000 2.558 242 F HA 0.045 4.572 4.527 0.000 0.000 0.298 242 F C 2.506 177.821 175.800 -0.808 0.000 1.119 242 F CA 0.307 58.057 58.000 -0.416 0.000 1.451 242 F CB 0.079 38.992 39.000 -0.144 0.000 1.091 242 F HN 0.317 nan 8.300 nan 0.000 0.563 243 K N 1.183 121.078 120.400 -0.841 0.000 2.001 243 K HA -0.259 4.061 4.320 0.000 0.000 0.214 243 K C 2.310 178.705 176.600 -0.341 0.000 1.050 243 K CA 1.720 57.546 56.287 -0.769 0.000 0.934 243 K CB -0.451 31.954 32.500 -0.159 0.000 0.718 243 K HN 0.190 nan 8.250 nan 0.000 0.443 244 A N 1.508 124.173 122.820 -0.258 0.000 1.883 244 A HA -0.181 4.139 4.320 0.000 0.000 0.217 244 A C 2.143 179.581 177.584 -0.244 0.000 1.186 244 A CA 1.649 53.567 52.037 -0.198 0.000 0.624 244 A CB -0.817 18.076 19.000 -0.180 0.000 0.822 244 A HN 0.453 nan 8.150 nan 0.000 0.444 245 L N -1.327 119.675 121.223 -0.369 0.000 1.990 245 L HA -0.176 4.164 4.340 0.000 0.000 0.213 245 L C 2.189 178.791 176.870 -0.446 0.000 1.072 245 L CA 2.182 56.743 54.840 -0.464 0.000 0.755 245 L CB -0.830 40.845 42.059 -0.639 0.000 0.889 245 L HN 0.366 nan 8.230 nan 0.000 0.432 246 F N -0.854 118.939 119.950 -0.263 0.000 2.259 246 F HA -0.080 4.447 4.527 0.000 0.000 0.298 246 F C 2.601 178.292 175.800 -0.182 0.000 1.088 246 F CA 1.141 58.997 58.000 -0.239 0.000 1.358 246 F CB -1.123 37.785 39.000 -0.154 0.000 1.040 246 F HN 0.025 nan 8.300 nan 0.000 0.505 247 S N 0.090 115.798 115.700 0.014 0.000 2.359 247 S HA -0.272 4.198 4.470 0.000 0.000 0.224 247 S C 1.870 176.455 174.600 -0.024 0.000 1.035 247 S CA 1.622 59.819 58.200 -0.006 0.000 1.018 247 S CB -0.709 62.471 63.200 -0.035 0.000 0.876 247 S HN 0.597 nan 8.310 nan 0.000 0.448 248 Q N 0.764 120.524 119.800 -0.067 0.000 2.591 248 Q HA 0.059 4.399 4.340 0.000 0.000 0.219 248 Q C -0.265 175.708 176.000 -0.045 0.000 0.981 248 Q CA 0.407 56.172 55.803 -0.062 0.000 0.945 248 Q CB -0.380 28.305 28.738 -0.088 0.000 0.985 248 Q HN 0.249 nan 8.270 nan 0.000 0.542 249 V N 1.998 121.894 119.914 -0.030 0.000 2.347 249 V HA 0.168 4.288 4.120 0.000 0.000 0.280 249 V C 0.761 176.886 176.094 0.052 0.000 1.021 249 V CA 0.042 62.350 62.300 0.014 0.000 0.847 249 V CB 1.429 33.257 31.823 0.009 0.000 0.990 249 V HN 0.463 nan 8.190 nan 0.000 0.444 250 T N -0.645 113.944 114.554 0.059 0.000 3.043 250 T HA 0.151 4.501 4.350 0.000 0.000 0.272 250 T C 0.655 175.403 174.700 0.080 0.000 0.990 250 T CA -0.127 62.008 62.100 0.057 0.000 0.897 250 T CB 0.223 69.116 68.868 0.041 0.000 1.111 250 T HN 0.457 nan 8.240 nan 0.000 0.529 251 S N 2.179 117.943 115.700 0.107 0.000 2.564 251 S HA 0.393 4.863 4.470 0.000 0.000 0.278 251 S C 0.832 175.530 174.600 0.163 0.000 1.333 251 S CA -0.862 57.417 58.200 0.132 0.000 1.048 251 S CB 1.034 64.316 63.200 0.137 0.000 0.900 251 S HN 0.259 nan 8.310 nan 0.000 0.505 252 R N 0.267 120.887 120.500 0.201 0.000 2.307 252 R HA 0.432 4.772 4.340 0.000 0.000 0.200 252 R C -0.354 176.221 176.300 0.458 0.000 0.893 252 R CA 0.234 56.494 56.100 0.266 0.000 1.042 252 R CB -0.179 30.265 30.300 0.240 0.000 1.059 252 R HN 0.615 nan 8.270 nan 0.000 0.530 253 F N 0.000 120.048 119.950 0.164 0.000 2.286 253 F HA 0.000 4.527 4.527 0.000 0.000 0.279 253 F CA 0.000 58.082 58.000 0.137 0.000 1.383 253 F CB 0.000 39.059 39.000 0.098 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574