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 1g41_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX VGKEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXLIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKGEYSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 E N 0.252 120.388 120.200 -0.107 0.000 2.502 3 E HA 0.173 4.524 4.350 0.001 0.000 0.194 3 E C 0.225 176.605 176.600 -0.368 0.000 1.062 3 E CA 0.296 56.514 56.400 -0.305 0.000 0.867 3 E CB -0.259 29.354 29.700 -0.145 0.000 0.888 3 E HN 0.554 nan 8.360 nan 0.000 0.510 4 M N 1.570 121.033 119.600 -0.227 0.000 2.248 4 M HA -0.007 4.473 4.480 0.001 0.000 0.345 4 M C 0.793 176.955 176.300 -0.231 0.000 1.243 4 M CA 0.349 55.537 55.300 -0.187 0.000 1.090 4 M CB 0.420 32.955 32.600 -0.107 0.000 1.683 4 M HN -0.101 nan 8.290 nan 0.000 0.450 5 T N 0.406 114.840 114.554 -0.200 0.000 2.874 5 T HA 0.290 4.640 4.350 0.001 0.000 0.281 5 T C -2.124 172.515 174.700 -0.102 0.000 0.994 5 T CA -1.758 60.233 62.100 -0.180 0.000 1.015 5 T CB 0.872 69.649 68.868 -0.153 0.000 1.028 5 T HN 0.373 nan 8.240 nan 0.000 0.523 6 P HA -0.136 nan 4.420 nan 0.000 0.215 6 P C 1.705 178.987 177.300 -0.030 0.000 1.163 6 P CA 1.310 64.390 63.100 -0.033 0.000 0.894 6 P CB 0.058 31.748 31.700 -0.016 0.000 0.791 7 R N -0.317 120.163 120.500 -0.034 0.000 2.096 7 R HA -0.144 4.196 4.340 0.001 0.000 0.235 7 R C 2.265 178.547 176.300 -0.032 0.000 1.127 7 R CA 1.397 57.481 56.100 -0.027 0.000 0.968 7 R CB -0.584 29.700 30.300 -0.027 0.000 0.861 7 R HN 0.390 nan 8.270 nan 0.000 0.440 8 E N 0.461 120.633 120.200 -0.046 0.000 2.106 8 E HA -0.147 4.203 4.350 0.001 0.000 0.192 8 E C 1.997 178.574 176.600 -0.038 0.000 0.984 8 E CA 0.945 57.318 56.400 -0.046 0.000 0.806 8 E CB -0.061 29.600 29.700 -0.065 0.000 0.750 8 E HN 0.347 nan 8.360 nan 0.000 0.458 9 I N 0.670 121.217 120.570 -0.038 0.000 2.252 9 I HA -0.235 3.936 4.170 0.001 0.000 0.245 9 I C 2.312 178.422 176.117 -0.011 0.000 1.102 9 I CA 0.769 62.054 61.300 -0.026 0.000 1.385 9 I CB -0.160 37.827 38.000 -0.022 0.000 1.064 9 I HN -0.011 nan 8.210 nan 0.000 0.414 10 V N -0.191 119.718 119.914 -0.009 0.000 2.427 10 V HA -0.272 3.849 4.120 0.001 0.000 0.248 10 V C 2.591 178.685 176.094 -0.001 0.000 1.051 10 V CA 2.082 64.383 62.300 0.001 0.000 1.048 10 V CB -0.439 31.384 31.823 0.002 0.000 0.666 10 V HN 0.433 nan 8.190 nan 0.000 0.456 11 S N -0.309 115.385 115.700 -0.010 0.000 2.370 11 S HA -0.264 4.207 4.470 0.001 0.000 0.226 11 S C 2.057 176.647 174.600 -0.017 0.000 1.033 11 S CA 2.064 60.256 58.200 -0.013 0.000 1.011 11 S CB -0.199 62.989 63.200 -0.019 0.000 0.852 11 S HN 0.692 nan 8.310 nan 0.000 0.457 12 E N 1.089 121.281 120.200 -0.013 0.000 2.072 12 E HA -0.034 4.317 4.350 0.001 0.000 0.191 12 E C 1.955 178.587 176.600 0.053 0.000 0.985 12 E CA 1.280 57.677 56.400 -0.004 0.000 0.801 12 E CB -0.563 29.137 29.700 -0.001 0.000 0.750 12 E HN 0.588 nan 8.360 nan 0.000 0.452 13 L N 0.664 121.917 121.223 0.049 0.000 2.083 13 L HA -0.176 4.165 4.340 0.001 0.000 0.209 13 L C 1.882 178.792 176.870 0.068 0.000 1.083 13 L CA 1.344 56.229 54.840 0.075 0.000 0.752 13 L CB -0.440 41.640 42.059 0.034 0.000 0.899 13 L HN 0.141 nan 8.230 nan 0.000 0.433 14 D N -0.138 120.277 120.400 0.026 0.000 2.221 14 D HA -0.207 4.433 4.640 0.001 0.000 0.204 14 D C 2.054 178.348 176.300 -0.010 0.000 0.982 14 D CA 1.087 55.095 54.000 0.013 0.000 0.857 14 D CB -0.084 40.718 40.800 0.003 0.000 0.934 14 D HN 0.431 nan 8.370 nan 0.000 0.475 15 Q N -0.904 118.850 119.800 -0.076 0.000 2.444 15 Q HA -0.024 4.317 4.340 0.001 0.000 0.206 15 Q C 0.988 176.792 176.000 -0.328 0.000 0.948 15 Q CA 0.535 56.228 55.803 -0.184 0.000 0.946 15 Q CB 0.362 28.899 28.738 -0.334 0.000 1.027 15 Q HN 0.500 nan 8.270 nan 0.000 0.513 16 H N -1.815 117.256 119.070 0.002 0.000 3.067 16 H HA 0.220 4.777 4.556 0.001 0.000 0.241 16 H C -0.164 175.170 175.328 0.010 0.000 0.961 16 H CA 0.156 56.205 56.048 0.003 0.000 1.123 16 H CB 1.293 31.028 29.762 -0.045 0.000 1.448 16 H HN 0.022 nan 8.280 nan 0.000 0.457 17 I N 2.618 123.261 120.570 0.122 0.000 2.406 17 I HA 0.175 4.346 4.170 0.001 0.000 0.290 17 I C -0.257 175.897 176.117 0.061 0.000 0.999 17 I CA -0.466 60.882 61.300 0.080 0.000 1.124 17 I CB 2.217 40.256 38.000 0.064 0.000 1.289 17 I HN -0.077 nan 8.210 nan 0.000 0.441 18 I N 5.339 125.947 120.570 0.063 0.000 2.395 18 I HA 0.527 4.698 4.170 0.001 0.000 0.289 18 I C 1.128 177.278 176.117 0.056 0.000 1.023 18 I CA 0.338 61.672 61.300 0.056 0.000 1.350 18 I CB 0.186 38.226 38.000 0.066 0.000 1.409 18 I HN 0.858 nan 8.210 nan 0.000 0.507 19 G N 6.376 115.201 108.800 0.042 0.000 2.569 19 G HA2 -0.254 3.706 3.960 0.001 0.000 0.259 19 G HA3 -0.254 3.706 3.960 0.001 0.000 0.259 19 G C -0.196 174.729 174.900 0.042 0.000 1.263 19 G CA -0.133 44.990 45.100 0.038 0.000 0.928 19 G HN 0.677 nan 8.290 nan 0.000 0.572 20 Q N -2.769 117.058 119.800 0.043 0.000 2.443 20 Q HA -0.231 4.110 4.340 0.001 0.000 0.337 20 Q C 1.601 177.625 176.000 0.040 0.000 1.401 20 Q CA 1.846 57.677 55.803 0.047 0.000 0.943 20 Q CB -2.192 26.581 28.738 0.058 0.000 1.177 20 Q HN 2.137 nan 8.270 nan 0.000 0.394 21 A N 0.211 123.050 122.820 0.032 0.000 1.930 21 A HA -0.187 4.134 4.320 0.001 0.000 0.217 21 A C 1.641 179.242 177.584 0.028 0.000 1.175 21 A CA 1.607 53.660 52.037 0.027 0.000 0.627 21 A CB 0.026 19.038 19.000 0.020 0.000 0.815 21 A HN 0.432 nan 8.150 nan 0.000 0.443 22 D N 0.359 120.777 120.400 0.030 0.000 2.097 22 D HA -0.083 4.557 4.640 0.001 0.000 0.195 22 D C 2.237 178.559 176.300 0.038 0.000 0.989 22 D CA 1.659 55.677 54.000 0.030 0.000 0.827 22 D CB -0.543 40.274 40.800 0.028 0.000 0.966 22 D HN 0.420 nan 8.370 nan 0.000 0.456 23 A N 1.068 123.916 122.820 0.047 0.000 1.933 23 A HA -0.196 4.124 4.320 0.001 0.000 0.218 23 A C 2.065 179.682 177.584 0.055 0.000 1.175 23 A CA 1.421 53.494 52.037 0.060 0.000 0.628 23 A CB -0.378 18.668 19.000 0.076 0.000 0.814 23 A HN 0.142 nan 8.150 nan 0.000 0.444 24 K N -0.595 119.832 120.400 0.045 0.000 2.097 24 K HA -0.111 4.210 4.320 0.001 0.000 0.206 24 K C 2.312 178.931 176.600 0.032 0.000 1.049 24 K CA 1.401 57.710 56.287 0.037 0.000 0.933 24 K CB -0.170 32.348 32.500 0.030 0.000 0.717 24 K HN 0.394 nan 8.250 nan 0.000 0.442 25 R N 0.278 120.796 120.500 0.030 0.000 2.075 25 R HA -0.042 4.299 4.340 0.001 0.000 0.232 25 R C 2.433 178.753 176.300 0.032 0.000 1.126 25 R CA 1.110 57.225 56.100 0.026 0.000 0.963 25 R CB -0.347 29.966 30.300 0.022 0.000 0.858 25 R HN 0.168 nan 8.270 nan 0.000 0.435 26 A N 1.225 124.068 122.820 0.038 0.000 1.883 26 A HA -0.163 4.157 4.320 0.001 0.000 0.217 26 A C 2.368 179.983 177.584 0.052 0.000 1.186 26 A CA 2.053 54.116 52.037 0.044 0.000 0.624 26 A CB -0.760 18.268 19.000 0.048 0.000 0.822 26 A HN 0.268 nan 8.150 nan 0.000 0.444 27 V N -2.681 117.267 119.914 0.057 0.000 2.667 27 V HA 0.074 4.195 4.120 0.001 0.000 0.252 27 V C 2.489 178.613 176.094 0.049 0.000 1.065 27 V CA 1.531 63.869 62.300 0.063 0.000 1.083 27 V CB -1.400 30.464 31.823 0.068 0.000 0.692 27 V HN 0.513 nan 8.190 nan 0.000 0.468 28 A N 1.122 123.963 122.820 0.036 0.000 1.877 28 A HA -0.061 4.260 4.320 0.001 0.000 0.216 28 A C 2.204 179.807 177.584 0.032 0.000 1.186 28 A CA 2.150 54.201 52.037 0.024 0.000 0.620 28 A CB -0.666 18.342 19.000 0.013 0.000 0.822 28 A HN 0.539 nan 8.150 nan 0.000 0.443 29 I N -0.144 120.448 120.570 0.038 0.000 2.127 29 I HA -0.330 3.841 4.170 0.001 0.000 0.241 29 I C 3.018 179.171 176.117 0.061 0.000 1.075 29 I CA 1.215 62.542 61.300 0.046 0.000 1.334 29 I CB -0.405 37.621 38.000 0.043 0.000 1.040 29 I HN 0.368 nan 8.210 nan 0.000 0.405 30 A N 0.457 123.314 122.820 0.062 0.000 1.917 30 A HA -0.252 4.069 4.320 0.001 0.000 0.219 30 A C 2.243 179.875 177.584 0.080 0.000 1.182 30 A CA 1.887 53.968 52.037 0.073 0.000 0.633 30 A CB -0.831 18.216 19.000 0.078 0.000 0.819 30 A HN 0.420 nan 8.150 nan 0.000 0.448 31 L N -0.920 120.346 121.223 0.071 0.000 2.179 31 L HA 0.039 4.379 4.340 0.001 0.000 0.208 31 L C 2.286 179.212 176.870 0.094 0.000 1.096 31 L CA 2.042 56.926 54.840 0.073 0.000 0.779 31 L CB -0.523 41.565 42.059 0.050 0.000 0.922 31 L HN 0.356 nan 8.230 nan 0.000 0.443 32 R N -0.033 120.521 120.500 0.089 0.000 2.090 32 R HA -0.078 4.263 4.340 0.001 0.000 0.228 32 R C 1.986 178.412 176.300 0.209 0.000 1.110 32 R CA 1.274 57.452 56.100 0.130 0.000 0.973 32 R CB -0.693 29.653 30.300 0.077 0.000 0.869 32 R HN 0.397 nan 8.270 nan 0.000 0.440 33 N N 0.684 119.469 118.700 0.142 0.000 2.149 33 N HA -0.166 4.574 4.740 0.001 0.000 0.188 33 N C 1.613 177.188 175.510 0.107 0.000 1.019 33 N CA 1.344 54.466 53.050 0.120 0.000 0.857 33 N CB -0.205 38.332 38.487 0.084 0.000 0.997 33 N HN 0.278 nan 8.380 nan 0.000 0.426 34 R N -0.704 119.863 120.500 0.112 0.000 2.091 34 R HA -0.171 4.170 4.340 0.001 0.000 0.238 34 R C 2.079 178.431 176.300 0.087 0.000 1.136 34 R CA 1.451 57.596 56.100 0.075 0.000 0.959 34 R CB -0.383 29.969 30.300 0.086 0.000 0.856 34 R HN 0.378 nan 8.270 nan 0.000 0.437 35 W N 1.613 122.906 121.300 -0.012 0.000 2.381 35 W HA -0.132 4.529 4.660 0.001 0.000 0.301 35 W C 1.948 178.458 176.519 -0.015 0.000 1.205 35 W CA 1.229 58.566 57.345 -0.013 0.000 1.285 35 W CB -0.055 29.401 29.460 -0.006 0.000 1.133 35 W HN -0.121 nan 8.180 nan 0.000 0.521 36 R N -0.041 120.483 120.500 0.041 0.000 2.073 36 R HA -0.182 4.159 4.340 0.001 0.000 0.234 36 R C 2.422 178.569 176.300 -0.254 0.000 1.134 36 R CA 1.910 57.898 56.100 -0.186 0.000 0.952 36 R CB -0.797 29.546 30.300 0.071 0.000 0.850 36 R HN 0.185 nan 8.270 nan 0.000 0.433 37 R N 0.641 121.057 120.500 -0.140 0.000 2.117 37 R HA -0.128 4.213 4.340 0.001 0.000 0.243 37 R C 1.927 178.109 176.300 -0.197 0.000 1.143 37 R CA 1.548 57.565 56.100 -0.140 0.000 0.968 37 R CB -0.020 30.213 30.300 -0.111 0.000 0.863 37 R HN 0.139 nan 8.270 nan 0.000 0.444 38 M N 0.471 119.918 119.600 -0.255 0.000 2.460 38 M HA -0.092 4.389 4.480 0.001 0.000 0.263 38 M C 1.338 177.448 176.300 -0.317 0.000 1.071 38 M CA 1.182 56.325 55.300 -0.262 0.000 1.096 38 M CB -0.251 32.196 32.600 -0.255 0.000 1.408 38 M HN 0.182 nan 8.290 nan 0.000 0.463 39 Q N 0.270 119.808 119.800 -0.437 0.000 2.425 39 Q HA 0.289 4.630 4.340 0.001 0.000 0.204 39 Q C 1.023 176.883 176.000 -0.232 0.000 0.933 39 Q CA 0.235 55.795 55.803 -0.404 0.000 0.939 39 Q CB 0.154 28.527 28.738 -0.609 0.000 1.044 39 Q HN 0.484 nan 8.270 nan 0.000 0.513 40 L N 0.766 121.876 121.223 -0.188 0.000 2.479 40 L HA 0.149 4.490 4.340 0.001 0.000 0.248 40 L C 0.601 177.422 176.870 -0.081 0.000 1.205 40 L CA -0.191 54.580 54.840 -0.115 0.000 0.817 40 L CB 0.352 42.355 42.059 -0.094 0.000 1.162 40 L HN -0.015 nan 8.230 nan 0.000 0.486 41 Q N -0.174 119.596 119.800 -0.050 0.000 2.416 41 Q HA 0.309 4.650 4.340 0.001 0.000 0.279 41 Q C -1.101 174.902 176.000 0.005 0.000 1.101 41 Q CA -1.029 54.759 55.803 -0.026 0.000 0.830 41 Q CB 2.194 30.918 28.738 -0.023 0.000 1.402 41 Q HN 0.377 nan 8.270 nan 0.000 0.445 42 E N 2.182 122.400 120.200 0.030 0.000 2.404 42 E HA 0.049 4.400 4.350 0.001 0.000 0.261 42 E C -1.688 174.949 176.600 0.062 0.000 1.074 42 E CA -1.174 55.276 56.400 0.084 0.000 0.917 42 E CB 0.332 30.075 29.700 0.072 0.000 0.965 42 E HN 0.444 nan 8.360 nan 0.000 0.433 43 P HA 0.105 nan 4.420 nan 0.000 0.263 43 P C 0.686 177.967 177.300 -0.031 0.000 1.448 43 P CA -0.011 63.212 63.100 0.204 0.000 0.983 43 P CB 0.315 32.146 31.700 0.218 0.000 1.481 44 L N 0.225 121.425 121.223 -0.037 0.000 2.375 44 L HA 0.203 4.543 4.340 0.001 0.000 0.215 44 L C 2.616 179.430 176.870 -0.095 0.000 1.108 44 L CA 1.048 55.828 54.840 -0.100 0.000 0.830 44 L CB -0.712 41.313 42.059 -0.057 0.000 0.959 44 L HN -0.188 nan 8.230 nan 0.000 0.457 45 R N -0.701 119.790 120.500 -0.014 0.000 2.080 45 R HA -0.207 4.133 4.340 0.001 0.000 0.236 45 R C 2.314 178.643 176.300 0.047 0.000 1.137 45 R CA 1.974 58.080 56.100 0.011 0.000 0.943 45 R CB -0.380 29.947 30.300 0.045 0.000 0.846 45 R HN 0.667 nan 8.270 nan 0.000 0.431 46 H N -0.964 118.124 119.070 0.029 0.000 2.547 46 H HA 0.079 4.636 4.556 0.001 0.000 0.272 46 H C 1.033 176.421 175.328 0.099 0.000 0.989 46 H CA 0.461 56.568 56.048 0.098 0.000 1.214 46 H CB 0.087 29.899 29.762 0.084 0.000 1.389 46 H HN 0.292 nan 8.280 nan 0.000 0.577 47 E N 1.402 121.389 120.200 -0.354 0.000 2.158 47 E HA 0.043 4.394 4.350 0.001 0.000 0.191 47 E C 0.525 177.086 176.600 -0.064 0.000 0.982 47 E CA 0.173 56.432 56.400 -0.236 0.000 0.823 47 E CB 0.310 29.846 29.700 -0.273 0.000 0.766 47 E HN 0.202 nan 8.360 nan 0.000 0.468 48 V N 3.343 123.241 119.914 -0.028 0.000 2.439 48 V HA 0.050 4.170 4.120 0.001 0.000 0.271 48 V C 0.669 176.820 176.094 0.094 0.000 1.040 48 V CA 0.028 62.337 62.300 0.015 0.000 1.002 48 V CB 0.684 32.503 31.823 -0.006 0.000 1.000 48 V HN 0.195 nan 8.190 nan 0.000 0.477 49 T N 4.021 118.628 114.554 0.088 0.000 2.948 49 T HA 0.658 5.009 4.350 0.001 0.000 0.285 49 T C -2.734 172.039 174.700 0.122 0.000 1.019 49 T CA -2.325 59.856 62.100 0.136 0.000 1.013 49 T CB 1.684 70.594 68.868 0.070 0.000 1.117 49 T HN 0.401 nan 8.240 nan 0.000 0.533 50 P HA 0.221 nan 4.420 nan 0.000 0.268 50 P C -0.606 176.755 177.300 0.102 0.000 1.204 50 P CA -0.468 62.715 63.100 0.138 0.000 0.768 50 P CB 0.294 32.104 31.700 0.184 0.000 0.842 51 K N 3.198 123.650 120.400 0.086 0.000 2.184 51 K HA 0.224 4.544 4.320 0.001 0.000 0.259 51 K C -0.016 176.631 176.600 0.078 0.000 1.119 51 K CA -0.265 56.061 56.287 0.064 0.000 0.991 51 K CB -0.387 32.144 32.500 0.052 0.000 1.522 51 K HN 0.377 nan 8.250 nan 0.000 0.405 52 N N 2.298 121.049 118.700 0.086 0.000 2.416 52 N HA 0.091 4.832 4.740 0.001 0.000 0.246 52 N C 0.327 175.880 175.510 0.071 0.000 1.260 52 N CA 0.255 53.370 53.050 0.109 0.000 0.897 52 N CB 0.852 39.408 38.487 0.116 0.000 1.110 52 N HN 0.351 nan 8.380 nan 0.000 0.439 53 I N 1.134 121.752 120.570 0.080 0.000 2.493 53 I HA 0.279 4.449 4.170 0.001 0.000 0.298 53 I C -0.380 175.760 176.117 0.038 0.000 0.998 53 I CA -0.965 60.369 61.300 0.057 0.000 1.137 53 I CB 1.709 39.754 38.000 0.075 0.000 1.310 53 I HN 0.199 nan 8.210 nan 0.000 0.445 54 L N 6.976 128.211 121.223 0.020 0.000 2.319 54 L HA 0.558 4.898 4.340 0.001 0.000 0.281 54 L C -0.864 176.024 176.870 0.030 0.000 1.005 54 L CA -0.218 54.630 54.840 0.013 0.000 0.828 54 L CB 1.204 43.245 42.059 -0.030 0.000 1.227 54 L HN 0.524 nan 8.230 nan 0.000 0.415 55 M N 6.258 125.901 119.600 0.073 0.000 2.209 55 M HA 0.464 4.944 4.480 0.001 0.000 0.355 55 M C -0.886 175.508 176.300 0.156 0.000 1.171 55 M CA -0.159 55.208 55.300 0.111 0.000 1.069 55 M CB 1.415 34.114 32.600 0.166 0.000 1.622 55 M HN 0.473 nan 8.290 nan 0.000 0.459 56 I N 2.379 123.024 120.570 0.126 0.000 2.382 56 I HA 0.798 4.968 4.170 0.001 0.000 0.286 56 I C 0.232 176.441 176.117 0.153 0.000 1.002 56 I CA -0.326 61.079 61.300 0.176 0.000 1.135 56 I CB 1.796 39.827 38.000 0.053 0.000 1.288 56 I HN 0.849 nan 8.210 nan 0.000 0.448 57 G N 6.487 115.393 108.800 0.176 0.000 2.368 57 G HA2 0.425 4.385 3.960 0.001 0.000 0.293 57 G HA3 0.425 4.385 3.960 0.001 0.000 0.293 57 G C -3.334 171.637 174.900 0.119 0.000 1.467 57 G CA -0.746 44.433 45.100 0.131 0.000 0.804 57 G HN 0.273 nan 8.290 nan 0.000 0.535 58 P HA 0.283 nan 4.420 nan 0.000 0.273 58 P C 0.265 177.613 177.300 0.080 0.000 1.250 58 P CA 0.075 63.221 63.100 0.077 0.000 0.793 58 P CB 0.891 32.630 31.700 0.064 0.000 1.011 59 T N -0.941 113.651 114.554 0.063 0.000 2.918 59 T HA 0.395 4.746 4.350 0.001 0.000 0.302 59 T C 1.082 175.817 174.700 0.059 0.000 1.045 59 T CA 1.040 63.176 62.100 0.060 0.000 1.114 59 T CB -1.153 67.739 68.868 0.040 0.000 0.965 59 T HN 0.793 nan 8.240 nan 0.000 0.540 60 G N 2.405 111.238 108.800 0.054 0.000 2.246 60 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 60 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 60 G C 0.518 175.461 174.900 0.071 0.000 1.055 60 G CA 0.522 45.646 45.100 0.040 0.000 0.851 60 G HN 1.704 nan 8.290 nan 0.000 0.500 61 V N -3.970 115.996 119.914 0.086 0.000 3.380 61 V HA 0.713 4.833 4.120 0.001 0.000 0.307 61 V C 1.570 177.717 176.094 0.088 0.000 1.434 61 V CA 0.915 63.278 62.300 0.105 0.000 1.075 61 V CB 0.205 32.093 31.823 0.107 0.000 0.954 61 V HN 2.122 nan 8.190 nan 0.000 0.444 62 G N 0.753 109.594 108.800 0.067 0.000 2.175 62 G HA2 -0.211 3.750 3.960 0.001 0.000 0.182 62 G HA3 -0.211 3.750 3.960 0.001 0.000 0.182 62 G C 0.691 175.620 174.900 0.049 0.000 1.003 62 G CA 0.292 45.422 45.100 0.049 0.000 0.666 62 G HN 0.437 nan 8.290 nan 0.000 0.506 63 K N 0.012 120.465 120.400 0.088 0.000 1.991 63 K HA -0.074 4.247 4.320 0.001 0.000 0.212 63 K C 2.578 179.196 176.600 0.031 0.000 1.049 63 K CA 2.028 58.415 56.287 0.167 0.000 0.932 63 K CB -0.428 32.254 32.500 0.303 0.000 0.717 63 K HN 0.321 nan 8.250 nan 0.000 0.441 64 T N 1.053 115.469 114.554 -0.230 0.000 2.708 64 T HA -0.159 4.192 4.350 0.001 0.000 0.266 64 T C 1.806 176.275 174.700 -0.386 0.000 1.037 64 T CA 1.545 63.221 62.100 -0.706 0.000 1.146 64 T CB -0.232 68.307 68.868 -0.549 0.000 0.865 64 T HN 0.236 nan 8.240 nan 0.000 0.435 65 E N 1.088 121.164 120.200 -0.206 0.000 2.085 65 E HA -0.089 4.261 4.350 0.001 0.000 0.194 65 E C 1.970 178.473 176.600 -0.162 0.000 0.994 65 E CA 1.048 57.349 56.400 -0.165 0.000 0.801 65 E CB -0.560 29.096 29.700 -0.074 0.000 0.743 65 E HN 0.535 nan 8.360 nan 0.000 0.453 66 I N -0.076 120.441 120.570 -0.088 0.000 2.226 66 I HA -0.285 3.885 4.170 0.001 0.000 0.245 66 I C 2.287 178.354 176.117 -0.084 0.000 1.100 66 I CA 1.056 62.328 61.300 -0.047 0.000 1.374 66 I CB -0.370 37.649 38.000 0.031 0.000 1.057 66 I HN 0.179 nan 8.210 nan 0.000 0.413 67 A N 0.812 123.580 122.820 -0.087 0.000 1.898 67 A HA -0.170 4.151 4.320 0.001 0.000 0.216 67 A C 2.391 179.674 177.584 -0.502 0.000 1.181 67 A CA 1.243 53.240 52.037 -0.066 0.000 0.620 67 A CB -0.487 18.673 19.000 0.267 0.000 0.819 67 A HN 0.280 nan 8.150 nan 0.000 0.442 68 R N -1.089 118.960 120.500 -0.751 0.000 2.080 68 R HA -0.135 4.206 4.340 0.001 0.000 0.236 68 R C 2.463 178.408 176.300 -0.592 0.000 1.137 68 R CA 1.727 57.220 56.100 -1.012 0.000 0.943 68 R CB -0.316 29.610 30.300 -0.623 0.000 0.846 68 R HN 0.320 nan 8.270 nan 0.000 0.431 69 R N 0.818 121.076 120.500 -0.403 0.000 2.091 69 R HA -0.141 4.200 4.340 0.001 0.000 0.238 69 R C 2.175 178.324 176.300 -0.252 0.000 1.136 69 R CA 1.143 57.036 56.100 -0.344 0.000 0.959 69 R CB -0.778 29.343 30.300 -0.298 0.000 0.856 69 R HN 0.142 nan 8.270 nan 0.000 0.437 70 L N -0.022 121.083 121.223 -0.197 0.000 2.012 70 L HA -0.142 4.198 4.340 0.001 0.000 0.210 70 L C 2.039 178.845 176.870 -0.105 0.000 1.073 70 L CA 2.323 57.098 54.840 -0.108 0.000 0.748 70 L CB -0.841 41.192 42.059 -0.044 0.000 0.891 70 L HN 0.231 nan 8.230 nan 0.000 0.431 71 A N -0.838 121.886 122.820 -0.160 0.000 1.933 71 A HA -0.190 4.131 4.320 0.001 0.000 0.218 71 A C 2.281 179.807 177.584 -0.097 0.000 1.175 71 A CA 1.673 53.656 52.037 -0.090 0.000 0.628 71 A CB -0.504 18.438 19.000 -0.096 0.000 0.814 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 K N -0.103 120.196 120.400 -0.168 0.000 1.991 72 K HA -0.166 4.154 4.320 0.001 0.000 0.212 72 K C 1.956 178.497 176.600 -0.099 0.000 1.049 72 K CA 1.782 57.984 56.287 -0.142 0.000 0.932 72 K CB -1.033 31.341 32.500 -0.210 0.000 0.717 72 K HN 0.650 nan 8.250 nan 0.000 0.441 73 L N -1.198 119.961 121.223 -0.106 0.000 2.353 73 L HA 0.062 4.403 4.340 0.001 0.000 0.220 73 L C 1.839 178.683 176.870 -0.042 0.000 1.133 73 L CA 1.838 56.637 54.840 -0.067 0.000 0.798 73 L CB -0.571 41.452 42.059 -0.061 0.000 0.922 73 L HN -0.008 nan 8.230 nan 0.000 0.445 74 A N -0.938 121.861 122.820 -0.035 0.000 2.308 74 A HA 0.162 4.483 4.320 0.001 0.000 0.217 74 A C 0.722 178.304 177.584 -0.003 0.000 1.216 74 A CA -0.049 51.981 52.037 -0.011 0.000 0.864 74 A CB -0.411 18.592 19.000 0.004 0.000 0.902 74 A HN 0.550 nan 8.150 nan 0.000 0.499 75 N N -0.696 117.995 118.700 -0.014 0.000 2.714 75 N HA -0.164 4.577 4.740 0.001 0.000 0.253 75 N C -0.123 175.392 175.510 0.008 0.000 1.024 75 N CA 1.020 54.066 53.050 -0.007 0.000 0.726 75 N CB -1.375 37.110 38.487 -0.003 0.000 0.908 75 N HN 0.833 nan 8.380 nan 0.000 0.542 76 A N -0.016 122.814 122.820 0.017 0.000 2.413 76 A HA 0.785 5.105 4.320 0.001 0.000 0.307 76 A C -2.563 175.059 177.584 0.063 0.000 1.087 76 A CA -1.484 50.575 52.037 0.037 0.000 0.750 76 A CB 1.517 20.545 19.000 0.046 0.000 1.296 76 A HN -0.068 nan 8.150 nan 0.000 0.423 77 P HA 0.326 nan 4.420 nan 0.000 0.271 77 P C -1.119 176.257 177.300 0.127 0.000 1.233 77 P CA 0.460 63.602 63.100 0.071 0.000 0.764 77 P CB 0.040 31.756 31.700 0.028 0.000 0.825 78 F N 5.379 125.318 119.950 -0.018 0.000 2.523 78 F HA 0.768 5.296 4.527 0.001 0.000 0.329 78 F C -0.847 174.954 175.800 0.001 0.000 1.061 78 F CA -1.210 56.782 58.000 -0.012 0.000 0.967 78 F CB 1.195 40.186 39.000 -0.015 0.000 1.218 78 F HN 0.143 nan 8.300 nan 0.000 0.480 79 I N 3.922 123.892 120.570 -1.000 0.000 2.715 79 I HA 0.280 4.451 4.170 0.001 0.000 0.288 79 I C -1.788 173.845 176.117 -0.807 0.000 1.371 79 I CA -0.456 60.461 61.300 -0.638 0.000 1.056 79 I CB 1.671 39.506 38.000 -0.275 0.000 1.339 79 I HN 0.624 nan 8.210 nan 0.000 0.425 80 K N 6.484 126.626 120.400 -0.431 0.000 2.164 80 K HA 0.898 5.218 4.320 0.001 0.000 0.258 80 K C -1.832 174.779 176.600 0.019 0.000 0.951 80 K CA -0.545 55.671 56.287 -0.119 0.000 0.844 80 K CB 1.675 34.207 32.500 0.053 0.000 1.099 80 K HN 0.495 nan 8.250 nan 0.000 0.435 81 V N 2.490 122.478 119.914 0.122 0.000 3.012 81 V HA 0.230 4.350 4.120 0.001 0.000 0.307 81 V C -1.452 174.746 176.094 0.174 0.000 1.166 81 V CA -1.005 61.383 62.300 0.147 0.000 0.974 81 V CB 2.186 34.143 31.823 0.224 0.000 1.040 81 V HN 0.793 nan 8.190 nan 0.000 0.428 82 E N 1.651 121.924 120.200 0.121 0.000 2.134 82 E HA 0.653 5.004 4.350 0.001 0.000 0.278 82 E C 0.852 177.532 176.600 0.133 0.000 0.959 82 E CA 0.214 56.674 56.400 0.101 0.000 0.783 82 E CB 1.653 31.375 29.700 0.036 0.000 1.095 82 E HN 0.775 nan 8.360 nan 0.000 0.399 83 A N 2.916 125.833 122.820 0.161 0.000 1.869 83 A HA -0.290 4.031 4.320 0.001 0.000 0.218 83 A C 2.128 179.834 177.584 0.203 0.000 1.203 83 A CA 2.666 54.833 52.037 0.216 0.000 0.638 83 A CB -1.442 17.622 19.000 0.106 0.000 0.831 83 A HN 0.740 nan 8.150 nan 0.000 0.450 84 T N -1.513 113.090 114.554 0.082 0.000 2.918 84 T HA -0.225 4.125 4.350 0.001 0.000 0.271 84 T C 1.627 176.320 174.700 -0.012 0.000 1.104 84 T CA 1.854 63.978 62.100 0.040 0.000 1.114 84 T CB -0.497 68.375 68.868 0.006 0.000 0.855 84 T HN 0.649 nan 8.240 nan 0.000 0.518 85 K N 0.299 120.639 120.400 -0.100 0.000 2.211 85 K HA -0.076 4.244 4.320 0.001 0.000 0.204 85 K C 1.136 177.466 176.600 -0.450 0.000 1.047 85 K CA 1.252 57.332 56.287 -0.345 0.000 0.935 85 K CB -0.301 31.841 32.500 -0.597 0.000 0.728 85 K HN 0.539 nan 8.250 nan 0.000 0.452 86 F N 1.145 121.096 119.950 0.002 0.000 2.749 86 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 86 F C 1.318 177.118 175.800 -0.001 0.000 1.103 86 F CA 0.076 58.077 58.000 0.001 0.000 1.342 86 F CB -0.271 38.730 39.000 0.002 0.000 1.098 86 F HN -0.033 nan 8.300 nan 0.000 0.586 93 G N 0.685 109.491 108.800 0.009 0.000 2.270 93 G HA2 0.290 4.251 3.960 0.001 0.000 0.268 93 G HA3 0.290 4.251 3.960 0.001 0.000 0.268 93 G C -1.937 172.975 174.900 0.019 0.000 1.312 93 G CA -0.183 44.919 45.100 0.003 0.000 1.050 93 G HN 0.387 nan 8.290 nan 0.000 0.474 94 K N 1.426 121.842 120.400 0.026 0.000 2.203 94 K HA 0.513 4.834 4.320 0.001 0.000 0.251 94 K C 0.083 176.835 176.600 0.252 0.000 0.944 94 K CA -0.471 55.869 56.287 0.089 0.000 0.829 94 K CB 1.463 33.963 32.500 -0.000 0.000 1.125 94 K HN 0.811 nan 8.250 nan 0.000 0.430 95 E N 0.973 121.311 120.200 0.229 0.000 2.191 95 E HA 0.149 4.500 4.350 0.001 0.000 0.278 95 E C 1.162 177.872 176.600 0.182 0.000 0.972 95 E CA -0.695 55.817 56.400 0.186 0.000 0.804 95 E CB 1.274 31.025 29.700 0.085 0.000 1.110 95 E HN 0.250 nan 8.360 nan 0.000 0.394 96 V N 0.335 120.205 119.914 -0.073 0.000 2.439 96 V HA -0.326 3.795 4.120 0.001 0.000 0.253 96 V C 1.121 177.138 176.094 -0.128 0.000 1.074 96 V CA 2.063 64.120 62.300 -0.406 0.000 1.076 96 V CB -0.691 30.853 31.823 -0.465 0.000 0.664 96 V HN 0.624 nan 8.190 nan 0.000 0.461 97 D N 1.488 121.868 120.400 -0.033 0.000 2.265 97 D HA -0.137 4.504 4.640 0.001 0.000 0.208 97 D C 2.493 178.818 176.300 0.042 0.000 0.977 97 D CA 1.768 55.770 54.000 0.003 0.000 0.871 97 D CB -0.318 40.488 40.800 0.010 0.000 0.925 97 D HN 0.811 nan 8.370 nan 0.000 0.485 98 S N 0.294 116.049 115.700 0.091 0.000 2.383 98 S HA -0.185 4.285 4.470 0.001 0.000 0.229 98 S C 2.180 176.845 174.600 0.108 0.000 1.030 98 S CA 0.605 58.876 58.200 0.118 0.000 1.002 98 S CB -0.669 62.644 63.200 0.189 0.000 0.829 98 S HN 0.304 nan 8.310 nan 0.000 0.467 99 I N 1.609 122.250 120.570 0.118 0.000 2.118 99 I HA -0.191 3.979 4.170 0.001 0.000 0.241 99 I C 2.288 178.425 176.117 0.035 0.000 1.070 99 I CA 1.444 62.794 61.300 0.084 0.000 1.327 99 I CB -0.494 37.532 38.000 0.043 0.000 1.034 99 I HN 0.299 nan 8.210 nan 0.000 0.405 100 I N 0.273 120.862 120.570 0.031 0.000 2.493 100 I HA -0.209 3.961 4.170 0.001 0.000 0.254 100 I C 2.577 178.714 176.117 0.032 0.000 1.160 100 I CA 1.344 62.658 61.300 0.024 0.000 1.445 100 I CB -1.303 36.718 38.000 0.034 0.000 1.086 100 I HN 0.236 nan 8.210 nan 0.000 0.433 101 R N 1.125 121.650 120.500 0.041 0.000 2.057 101 R HA -0.122 4.218 4.340 0.001 0.000 0.229 101 R C 2.010 178.340 176.300 0.051 0.000 1.136 101 R CA 1.485 57.614 56.100 0.048 0.000 0.952 101 R CB -0.117 30.209 30.300 0.043 0.000 0.848 101 R HN 0.251 nan 8.270 nan 0.000 0.430 102 D N 0.325 120.752 120.400 0.045 0.000 2.123 102 D HA -0.183 4.457 4.640 0.001 0.000 0.196 102 D C 1.802 178.117 176.300 0.024 0.000 0.992 102 D CA 0.975 54.997 54.000 0.037 0.000 0.833 102 D CB -0.196 40.623 40.800 0.033 0.000 0.954 102 D HN 0.111 nan 8.370 nan 0.000 0.455 103 L N 0.913 122.140 121.223 0.007 0.000 2.131 103 L HA -0.124 4.216 4.340 0.001 0.000 0.210 103 L C 2.105 178.981 176.870 0.010 0.000 1.092 103 L CA 1.651 56.483 54.840 -0.014 0.000 0.759 103 L CB -0.745 41.287 42.059 -0.046 0.000 0.903 103 L HN -0.075 nan 8.230 nan 0.000 0.435 104 T N -0.948 113.628 114.554 0.037 0.000 2.904 104 T HA -0.097 4.254 4.350 0.001 0.000 0.267 104 T C 1.426 176.165 174.700 0.064 0.000 1.059 104 T CA 1.148 63.281 62.100 0.055 0.000 1.137 104 T CB -0.249 68.684 68.868 0.108 0.000 0.879 104 T HN 0.370 nan 8.240 nan 0.000 0.467 105 D N 1.380 121.834 120.400 0.089 0.000 2.097 105 D HA -0.028 4.613 4.640 0.001 0.000 0.197 105 D C 2.453 178.777 176.300 0.040 0.000 0.984 105 D CA 0.992 55.049 54.000 0.094 0.000 0.826 105 D CB -0.387 40.465 40.800 0.087 0.000 0.973 105 D HN 0.243 nan 8.370 nan 0.000 0.460 106 S N 0.811 116.530 115.700 0.032 0.000 2.387 106 S HA -0.200 4.270 4.470 0.001 0.000 0.230 106 S C 2.082 176.691 174.600 0.014 0.000 1.035 106 S CA 1.285 59.501 58.200 0.027 0.000 1.014 106 S CB -0.256 62.962 63.200 0.030 0.000 0.836 106 S HN 0.382 nan 8.310 nan 0.000 0.466 107 A N 0.970 123.791 122.820 0.001 0.000 2.015 107 A HA 0.050 4.370 4.320 0.001 0.000 0.219 107 A C 2.061 179.615 177.584 -0.049 0.000 1.163 107 A CA 0.985 53.012 52.037 -0.017 0.000 0.646 107 A CB -0.412 18.576 19.000 -0.020 0.000 0.806 107 A HN 0.340 nan 8.150 nan 0.000 0.448 108 M N -0.021 119.536 119.600 -0.072 0.000 2.077 108 M HA -0.086 4.395 4.480 0.001 0.000 0.261 108 M C 1.938 178.207 176.300 -0.053 0.000 1.070 108 M CA 1.682 56.912 55.300 -0.117 0.000 1.125 108 M CB -0.891 31.627 32.600 -0.136 0.000 1.339 108 M HN 0.410 nan 8.290 nan 0.000 0.409 109 K N -0.194 120.195 120.400 -0.018 0.000 2.032 109 K HA -0.216 4.105 4.320 0.001 0.000 0.209 109 K C 1.916 178.511 176.600 -0.009 0.000 1.048 109 K CA 1.309 57.593 56.287 -0.005 0.000 0.927 109 K CB -0.598 31.907 32.500 0.008 0.000 0.712 109 K HN 0.148 nan 8.250 nan 0.000 0.441 110 L N 1.164 122.383 121.223 -0.007 0.000 2.013 110 L HA -0.207 4.133 4.340 0.001 0.000 0.212 110 L C 2.069 178.931 176.870 -0.012 0.000 1.073 110 L CA 1.612 56.449 54.840 -0.005 0.000 0.753 110 L CB -0.359 41.700 42.059 0.001 0.000 0.890 110 L HN -0.055 nan 8.230 nan 0.000 0.432 111 V N -0.366 119.533 119.914 -0.024 0.000 2.379 111 V HA -0.219 3.902 4.120 0.001 0.000 0.245 111 V C 2.627 178.707 176.094 -0.023 0.000 1.044 111 V CA 1.845 64.129 62.300 -0.027 0.000 1.036 111 V CB -0.658 31.138 31.823 -0.046 0.000 0.664 111 V HN 0.434 nan 8.190 nan 0.000 0.453 112 R N 0.054 120.539 120.500 -0.025 0.000 2.096 112 R HA -0.208 4.132 4.340 0.001 0.000 0.229 112 R C 2.424 178.719 176.300 -0.009 0.000 1.134 112 R CA 1.936 58.027 56.100 -0.016 0.000 0.917 112 R CB -0.624 29.668 30.300 -0.012 0.000 0.832 112 R HN 0.508 nan 8.270 nan 0.000 0.430 113 Q N 0.491 120.287 119.800 -0.007 0.000 2.268 113 Q HA -0.247 4.093 4.340 0.001 0.000 0.210 113 Q C 2.121 178.119 176.000 -0.004 0.000 0.988 113 Q CA 1.605 57.406 55.803 -0.004 0.000 0.883 113 Q CB -0.011 28.726 28.738 -0.003 0.000 0.911 113 Q HN 0.465 nan 8.270 nan 0.000 0.430 114 Q N -0.675 119.122 119.800 -0.006 0.000 2.212 114 Q HA -0.091 4.250 4.340 0.001 0.000 0.199 114 Q C 1.716 177.714 176.000 -0.004 0.000 0.950 114 Q CA 0.499 56.299 55.803 -0.005 0.000 0.863 114 Q CB 0.348 29.083 28.738 -0.005 0.000 0.944 114 Q HN 0.283 nan 8.270 nan 0.000 0.465 115 E N 0.921 121.118 120.200 -0.006 0.000 2.021 115 E HA -0.137 4.214 4.350 0.001 0.000 0.189 115 E C 2.149 178.748 176.600 -0.003 0.000 0.980 115 E CA 0.920 57.317 56.400 -0.005 0.000 0.803 115 E CB -0.318 29.378 29.700 -0.007 0.000 0.766 115 E HN 0.385 nan 8.360 nan 0.000 0.449 116 I N 0.051 120.620 120.570 -0.003 0.000 2.264 116 I HA -0.140 4.030 4.170 0.001 0.000 0.248 116 I C 2.259 178.376 176.117 -0.001 0.000 1.111 116 I CA 1.816 63.115 61.300 -0.001 0.000 1.382 116 I CB -0.867 37.133 38.000 -0.000 0.000 1.060 116 I HN -0.052 nan 8.210 nan 0.000 0.418 117 A N 0.742 123.561 122.820 -0.001 0.000 1.897 117 A HA -0.084 4.237 4.320 0.001 0.000 0.215 117 A C 1.853 179.436 177.584 -0.001 0.000 1.181 117 A CA 1.252 53.288 52.037 -0.001 0.000 0.620 117 A CB -0.527 18.472 19.000 -0.001 0.000 0.821 117 A HN 0.358 nan 8.150 nan 0.000 0.443 118 K N 1.724 122.124 120.400 -0.001 0.000 2.737 118 K HA 0.108 4.429 4.320 0.001 0.000 0.251 118 K C -0.621 175.979 176.600 0.000 0.000 1.280 118 K CA 0.094 56.381 56.287 -0.000 0.000 1.219 118 K CB -1.102 31.398 32.500 -0.000 0.000 1.587 118 K HN 0.369 nan 8.250 nan 0.000 0.279 119 N N 1.656 120.357 118.700 0.000 0.000 4.121 119 N HA -0.020 4.721 4.740 0.001 0.000 0.134 119 N C -1.721 173.790 175.510 0.001 0.000 1.370 119 N CA -0.150 52.901 53.050 0.001 0.000 1.272 119 N CB -0.003 38.484 38.487 0.001 0.000 1.726 119 N HN 0.548 nan 8.380 nan 0.000 0.750 227 I N 0.449 121.020 120.570 0.001 0.000 3.956 227 I HA 0.020 4.191 4.170 0.001 0.000 0.333 227 I C 1.118 177.236 176.117 0.002 0.000 1.302 227 I CA 0.349 61.649 61.300 0.002 0.000 1.122 227 I CB 0.146 38.147 38.000 0.001 0.000 1.013 227 I HN 0.328 nan 8.210 nan 0.000 0.405 228 D N 0.966 121.367 120.400 0.002 0.000 2.117 228 D HA -0.239 4.401 4.640 0.001 0.000 0.198 228 D C 1.267 177.569 176.300 0.003 0.000 0.982 228 D CA 1.417 55.418 54.000 0.002 0.000 0.828 228 D CB -0.062 40.740 40.800 0.002 0.000 0.967 228 D HN 0.416 nan 8.370 nan 0.000 0.464 229 D N 0.422 120.823 120.400 0.003 0.000 2.378 229 D HA -0.114 4.526 4.640 0.001 0.000 0.227 229 D C 0.864 177.166 176.300 0.003 0.000 1.012 229 D CA 0.512 54.514 54.000 0.003 0.000 0.905 229 D CB 0.109 40.910 40.800 0.003 0.000 0.895 229 D HN 0.145 nan 8.370 nan 0.000 0.532 230 E N -1.003 119.198 120.200 0.003 0.000 2.869 230 E HA 0.298 4.648 4.350 0.001 0.000 0.207 230 E C 0.870 177.471 176.600 0.003 0.000 0.986 230 E CA -0.182 56.219 56.400 0.003 0.000 1.131 230 E CB 0.335 30.037 29.700 0.002 0.000 1.098 230 E HN 0.217 nan 8.360 nan 0.000 0.459 231 A N 0.300 123.122 122.820 0.003 0.000 2.067 231 A HA 0.235 4.556 4.320 0.001 0.000 0.217 231 A C 1.666 179.252 177.584 0.003 0.000 1.156 231 A CA 1.042 53.081 52.037 0.003 0.000 0.683 231 A CB -0.095 18.907 19.000 0.004 0.000 0.808 231 A HN 0.427 nan 8.150 nan 0.000 0.455 232 A N -0.317 122.505 122.820 0.004 0.000 3.559 232 A HA 0.362 4.682 4.320 0.001 0.000 0.145 232 A C 1.073 178.660 177.584 0.004 0.000 1.506 232 A CA 0.918 52.958 52.037 0.004 0.000 1.065 232 A CB -0.398 18.605 19.000 0.005 0.000 1.485 232 A HN 0.397 nan 8.150 nan 0.000 0.698 233 K N -2.940 117.462 120.400 0.004 0.000 3.016 233 K HA -0.178 4.143 4.320 0.001 0.000 0.262 233 K C -0.133 176.468 176.600 0.003 0.000 1.043 233 K CA 1.165 57.454 56.287 0.003 0.000 0.761 233 K CB -1.629 30.873 32.500 0.003 0.000 1.230 233 K HN 1.067 nan 8.250 nan 0.000 0.485 234 L N -3.008 118.217 121.223 0.003 0.000 3.727 234 L HA 0.243 4.584 4.340 0.001 0.000 0.408 234 L C -0.974 175.897 176.870 0.003 0.000 0.948 234 L CA 0.181 55.022 54.840 0.002 0.000 1.783 234 L CB 0.440 42.500 42.059 0.002 0.000 2.507 234 L HN 0.012 nan 8.230 nan 0.000 0.572 235 I N 2.823 123.395 120.570 0.004 0.000 2.278 235 I HA 0.259 4.430 4.170 0.001 0.000 0.300 235 I C 0.175 176.297 176.117 0.007 0.000 1.174 235 I CA 0.402 61.705 61.300 0.005 0.000 1.347 235 I CB -0.487 37.517 38.000 0.006 0.000 1.473 235 I HN 0.281 nan 8.210 nan 0.000 0.595 236 N N 7.537 126.241 118.700 0.007 0.000 2.439 236 N HA 0.333 5.074 4.740 0.001 0.000 0.249 236 N C -1.807 173.711 175.510 0.013 0.000 1.003 236 N CA -1.998 51.057 53.050 0.009 0.000 0.942 236 N CB 1.494 39.986 38.487 0.007 0.000 1.115 236 N HN 0.037 nan 8.380 nan 0.000 0.505 237 P HA -0.220 nan 4.420 nan 0.000 0.219 237 P C 0.421 177.740 177.300 0.032 0.000 1.153 237 P CA 1.384 64.501 63.100 0.029 0.000 0.865 237 P CB 0.336 32.053 31.700 0.028 0.000 0.788 238 E N -1.145 119.069 120.200 0.023 0.000 2.190 238 E HA -0.097 4.253 4.350 0.001 0.000 0.191 238 E C 1.943 178.552 176.600 0.014 0.000 0.978 238 E CA 0.587 57.001 56.400 0.022 0.000 0.839 238 E CB -0.433 29.278 29.700 0.018 0.000 0.787 238 E HN 0.300 nan 8.360 nan 0.000 0.473 239 E N 0.995 121.201 120.200 0.009 0.000 2.023 239 E HA -0.161 4.190 4.350 0.001 0.000 0.196 239 E C 1.924 178.520 176.600 -0.006 0.000 1.003 239 E CA 0.958 57.360 56.400 0.002 0.000 0.809 239 E CB -0.153 29.548 29.700 0.002 0.000 0.755 239 E HN 0.039 nan 8.360 nan 0.000 0.449 240 L N 0.968 122.185 121.223 -0.011 0.000 2.046 240 L HA -0.141 4.199 4.340 0.001 0.000 0.208 240 L C 2.246 179.080 176.870 -0.060 0.000 1.077 240 L CA 1.702 56.522 54.840 -0.034 0.000 0.747 240 L CB -0.586 41.452 42.059 -0.035 0.000 0.896 240 L HN 0.062 nan 8.230 nan 0.000 0.432 241 K N -0.724 119.656 120.400 -0.033 0.000 2.032 241 K HA -0.253 4.067 4.320 0.001 0.000 0.209 241 K C 2.184 178.773 176.600 -0.019 0.000 1.048 241 K CA 1.518 57.788 56.287 -0.029 0.000 0.927 241 K CB -0.208 32.337 32.500 0.075 0.000 0.712 241 K HN 0.207 nan 8.250 nan 0.000 0.441 242 Q N 1.608 121.407 119.800 -0.002 0.000 2.167 242 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 242 Q C 1.570 177.565 176.000 -0.008 0.000 0.970 242 Q CA 1.588 57.393 55.803 0.003 0.000 0.855 242 Q CB 0.138 28.880 28.738 0.007 0.000 0.911 242 Q HN 0.184 nan 8.270 nan 0.000 0.438 243 K N -0.585 119.803 120.400 -0.020 0.000 2.007 243 K HA -0.009 4.311 4.320 0.001 0.000 0.206 243 K C 2.069 178.649 176.600 -0.033 0.000 1.047 243 K CA 1.024 57.298 56.287 -0.022 0.000 0.937 243 K CB -0.289 32.196 32.500 -0.024 0.000 0.718 243 K HN 0.245 nan 8.250 nan 0.000 0.438 244 A N 1.910 124.690 122.820 -0.068 0.000 1.908 244 A HA -0.184 4.137 4.320 0.001 0.000 0.218 244 A C 2.090 179.646 177.584 -0.046 0.000 1.181 244 A CA 1.367 53.351 52.037 -0.088 0.000 0.627 244 A CB -0.546 18.331 19.000 -0.206 0.000 0.818 244 A HN 0.126 nan 8.150 nan 0.000 0.445 245 I N 0.279 120.832 120.570 -0.028 0.000 2.179 245 I HA -0.204 3.967 4.170 0.001 0.000 0.242 245 I C 2.199 178.324 176.117 0.013 0.000 1.088 245 I CA 1.949 63.253 61.300 0.007 0.000 1.357 245 I CB -1.415 36.599 38.000 0.022 0.000 1.051 245 I HN 0.336 nan 8.210 nan 0.000 0.409 246 D N 0.823 121.229 120.400 0.009 0.000 2.123 246 D HA -0.134 4.506 4.640 0.001 0.000 0.196 246 D C 2.180 178.492 176.300 0.020 0.000 0.992 246 D CA 1.539 55.550 54.000 0.018 0.000 0.833 246 D CB 0.203 41.010 40.800 0.011 0.000 0.954 246 D HN 0.284 nan 8.370 nan 0.000 0.455 247 A N 0.022 122.847 122.820 0.009 0.000 1.858 247 A HA -0.131 4.190 4.320 0.001 0.000 0.216 247 A C 2.621 180.216 177.584 0.019 0.000 1.190 247 A CA 1.786 53.831 52.037 0.012 0.000 0.617 247 A CB -0.875 18.126 19.000 0.001 0.000 0.827 247 A HN 0.186 nan 8.150 nan 0.000 0.443 248 V N 0.301 120.223 119.914 0.014 0.000 2.343 248 V HA -0.271 3.849 4.120 0.001 0.000 0.247 248 V C 2.379 178.490 176.094 0.029 0.000 1.051 248 V CA 2.301 64.609 62.300 0.013 0.000 1.036 248 V CB -0.930 30.899 31.823 0.010 0.000 0.654 248 V HN 0.636 nan 8.190 nan 0.000 0.451 249 E N -0.562 119.665 120.200 0.044 0.000 2.152 249 E HA -0.238 4.112 4.350 0.001 0.000 0.192 249 E C 2.224 178.893 176.600 0.115 0.000 0.983 249 E CA 1.073 57.517 56.400 0.073 0.000 0.818 249 E CB -0.022 29.722 29.700 0.072 0.000 0.758 249 E HN 0.450 nan 8.360 nan 0.000 0.467 250 Q N -0.108 119.743 119.800 0.084 0.000 2.349 250 Q HA 0.095 4.436 4.340 0.001 0.000 0.209 250 Q C 0.829 176.870 176.000 0.069 0.000 0.920 250 Q CA 0.747 56.599 55.803 0.082 0.000 0.901 250 Q CB 0.740 29.506 28.738 0.047 0.000 1.021 250 Q HN 0.104 nan 8.270 nan 0.000 0.519 251 N N -0.748 117.984 118.700 0.054 0.000 2.160 251 N HA 0.180 4.921 4.740 0.001 0.000 0.226 251 N C -0.145 175.387 175.510 0.037 0.000 1.256 251 N CA 0.377 53.455 53.050 0.048 0.000 0.890 251 N CB 0.958 39.471 38.487 0.042 0.000 1.116 251 N HN 0.074 nan 8.380 nan 0.000 0.517 252 G N 1.202 110.013 108.800 0.019 0.000 2.353 252 G HA2 0.367 4.328 3.960 0.001 0.000 0.239 252 G HA3 0.367 4.328 3.960 0.001 0.000 0.239 252 G C -0.168 174.695 174.900 -0.061 0.000 1.295 252 G CA 0.086 45.174 45.100 -0.021 0.000 0.884 252 G HN 0.157 nan 8.290 nan 0.000 0.537 253 I N 1.728 122.270 120.570 -0.045 0.000 2.478 253 I HA 0.245 4.416 4.170 0.001 0.000 0.287 253 I C -0.595 175.429 176.117 -0.155 0.000 1.042 253 I CA -0.853 60.426 61.300 -0.035 0.000 1.067 253 I CB 2.386 40.498 38.000 0.188 0.000 1.233 253 I HN 0.094 nan 8.210 nan 0.000 0.431 254 V N 6.385 126.105 119.914 -0.324 0.000 2.448 254 V HA 0.353 4.474 4.120 0.001 0.000 0.295 254 V C -0.791 175.225 176.094 -0.130 0.000 1.025 254 V CA -0.613 61.476 62.300 -0.352 0.000 0.859 254 V CB 1.976 33.466 31.823 -0.555 0.000 0.988 254 V HN 0.458 nan 8.190 nan 0.000 0.431 255 F N 6.297 126.100 119.950 -0.246 0.000 2.385 255 F HA 0.609 5.137 4.527 0.001 0.000 0.360 255 F C -0.003 175.805 175.800 0.014 0.000 1.122 255 F CA -0.562 57.424 58.000 -0.023 0.000 1.090 255 F CB 0.865 39.921 39.000 0.093 0.000 1.150 255 F HN 0.356 nan 8.300 nan 0.000 0.472 256 I N 5.859 126.216 120.570 -0.356 0.000 2.310 256 I HA 0.158 4.329 4.170 0.001 0.000 0.287 256 I C -0.148 175.833 176.117 -0.227 0.000 1.073 256 I CA -0.567 60.648 61.300 -0.143 0.000 1.216 256 I CB 0.331 38.308 38.000 -0.039 0.000 1.415 256 I HN 0.482 nan 8.210 nan 0.000 0.480 257 D N 5.564 125.980 120.400 0.027 0.000 2.360 257 D HA 0.011 4.652 4.640 0.001 0.000 0.242 257 D C 0.705 177.042 176.300 0.062 0.000 1.184 257 D CA 0.148 54.230 54.000 0.137 0.000 0.930 257 D CB 0.705 41.704 40.800 0.331 0.000 1.161 257 D HN 0.672 nan 8.370 nan 0.000 0.447 258 E N 0.079 120.307 120.200 0.047 0.000 2.294 258 E HA -0.293 4.057 4.350 0.001 0.000 0.228 258 E C 0.757 177.323 176.600 -0.056 0.000 1.253 258 E CA 0.189 56.576 56.400 -0.021 0.000 0.716 258 E CB -1.954 27.747 29.700 0.001 0.000 1.184 258 E HN 0.543 nan 8.360 nan 0.000 0.374 259 I N 1.142 121.678 120.570 -0.057 0.000 3.176 259 I HA -0.167 4.003 4.170 0.001 0.000 0.275 259 I C 1.667 177.719 176.117 -0.109 0.000 1.298 259 I CA 1.414 62.695 61.300 -0.032 0.000 1.445 259 I CB -0.017 38.001 38.000 0.030 0.000 1.075 259 I HN 0.334 nan 8.210 nan 0.000 0.482 260 D N 0.217 120.404 120.400 -0.355 0.000 2.349 260 D HA -0.150 4.491 4.640 0.001 0.000 0.215 260 D C 1.510 177.634 176.300 -0.293 0.000 1.016 260 D CA 0.480 54.105 54.000 -0.624 0.000 0.870 260 D CB -0.166 39.746 40.800 -1.480 0.000 0.917 260 D HN 0.311 nan 8.370 nan 0.000 0.524 261 K N 0.469 120.764 120.400 -0.174 0.000 2.426 261 K HA 0.173 4.494 4.320 0.001 0.000 0.193 261 K C 1.702 178.276 176.600 -0.042 0.000 1.028 261 K CA 0.206 56.437 56.287 -0.092 0.000 1.047 261 K CB 0.311 32.773 32.500 -0.064 0.000 0.821 261 K HN 0.345 nan 8.250 nan 0.000 0.513 262 I N -2.605 117.946 120.570 -0.031 0.000 3.891 262 I HA 0.216 4.386 4.170 0.001 0.000 0.331 262 I C -0.077 176.043 176.117 0.005 0.000 1.406 262 I CA -0.615 60.686 61.300 0.001 0.000 1.139 262 I CB 0.033 38.045 38.000 0.020 0.000 1.056 262 I HN -0.154 nan 8.210 nan 0.000 0.399 263 C N 2.717 122.016 119.300 -0.002 0.000 2.370 263 C HA 0.318 4.778 4.460 0.001 0.000 0.354 263 C C 0.659 175.665 174.990 0.027 0.000 1.218 263 C CA -0.719 58.313 59.018 0.024 0.000 2.154 263 C CB 1.165 28.934 27.740 0.048 0.000 2.391 263 C HN 0.547 nan 8.230 nan 0.000 0.540 264 K N 3.437 123.858 120.400 0.036 0.000 2.430 264 K HA 0.059 4.380 4.320 0.001 0.000 0.280 264 K C 0.210 176.851 176.600 0.068 0.000 1.063 264 K CA 0.407 56.726 56.287 0.053 0.000 1.071 264 K CB 0.720 33.249 32.500 0.047 0.000 0.899 264 K HN 0.601 nan 8.250 nan 0.000 0.473 265 K N 2.064 122.502 120.400 0.063 0.000 3.073 265 K HA 0.130 4.451 4.320 0.001 0.000 0.232 265 K C 0.706 177.346 176.600 0.067 0.000 1.135 265 K CA 0.310 56.628 56.287 0.051 0.000 1.428 265 K CB -0.080 32.438 32.500 0.031 0.000 1.921 265 K HN 0.810 nan 8.250 nan 0.000 0.546 266 G N -0.201 108.626 108.800 0.045 0.000 2.441 266 G HA2 0.304 4.265 3.960 0.001 0.000 0.334 266 G HA3 0.304 4.265 3.960 0.001 0.000 0.334 266 G C -1.217 173.687 174.900 0.007 0.000 1.161 266 G CA -0.458 44.659 45.100 0.029 0.000 0.935 266 G HN 0.578 nan 8.290 nan 0.000 0.488 267 E N -1.020 119.149 120.200 -0.053 0.000 2.269 267 E HA -0.263 4.087 4.350 0.001 0.000 0.223 267 E C 0.126 176.650 176.600 -0.127 0.000 1.244 267 E CA 0.616 56.928 56.400 -0.146 0.000 0.713 267 E CB -2.088 27.557 29.700 -0.091 0.000 1.178 267 E HN 0.768 nan 8.360 nan 0.000 0.370 268 Y N -0.954 119.348 120.300 0.004 0.000 3.042 268 Y HA 0.067 4.617 4.550 -0.000 0.000 0.350 268 Y C 0.945 176.847 175.900 0.003 0.000 1.277 268 Y CA -0.192 57.910 58.100 0.004 0.000 1.472 268 Y CB 0.283 38.746 38.460 0.005 0.000 1.308 268 Y HN 0.441 nan 8.280 nan 0.000 0.659 269 S N 0.779 116.679 115.700 0.333 0.000 2.912 269 S HA 0.286 4.757 4.470 0.001 0.000 0.857 269 S C 0.353 175.014 174.600 0.102 0.000 0.919 269 S CA 0.504 58.829 58.200 0.209 0.000 1.424 269 S CB -1.413 61.939 63.200 0.253 0.000 1.019 269 S HN 2.817 nan 8.310 nan 0.000 0.231 270 G N 2.886 111.728 108.800 0.070 0.000 3.151 270 G HA2 0.254 4.214 3.960 0.001 0.000 0.197 270 G HA3 0.254 4.214 3.960 0.001 0.000 0.197 270 G C 0.695 175.616 174.900 0.036 0.000 1.682 270 G CA 1.077 46.203 45.100 0.043 0.000 1.205 270 G HN 2.103 nan 8.290 nan 0.000 0.510 271 A N -0.181 122.663 122.820 0.039 0.000 2.141 271 A HA 0.416 4.736 4.320 0.001 0.000 0.201 271 A C 1.403 179.008 177.584 0.035 0.000 1.344 271 A CA 1.417 53.473 52.037 0.031 0.000 0.971 271 A CB 0.189 19.203 19.000 0.024 0.000 1.035 271 A HN 0.259 nan 8.150 nan 0.000 0.480 272 D N 0.436 120.866 120.400 0.050 0.000 2.384 272 D HA -0.067 4.573 4.640 0.001 0.000 0.222 272 D C 1.526 177.842 176.300 0.026 0.000 0.976 272 D CA 1.037 55.068 54.000 0.051 0.000 0.915 272 D CB 0.300 41.160 40.800 0.101 0.000 0.896 272 D HN 0.285 nan 8.370 nan 0.000 0.523 273 V N -0.103 119.828 119.914 0.028 0.000 2.795 273 V HA -0.072 4.048 4.120 0.001 0.000 0.243 273 V C 2.443 178.543 176.094 0.009 0.000 1.069 273 V CA 0.866 63.173 62.300 0.011 0.000 1.089 273 V CB 0.374 32.208 31.823 0.020 0.000 0.756 273 V HN 0.126 nan 8.190 nan 0.000 0.471 274 S N -0.163 115.548 115.700 0.018 0.000 2.377 274 S HA -0.090 4.381 4.470 0.001 0.000 0.223 274 S C 2.161 176.775 174.600 0.022 0.000 1.030 274 S CA 1.005 59.217 58.200 0.020 0.000 0.970 274 S CB -0.083 63.132 63.200 0.024 0.000 0.830 274 S HN 0.510 nan 8.310 nan 0.000 0.473 275 R N 1.033 121.546 120.500 0.021 0.000 2.088 275 R HA -0.067 4.274 4.340 0.001 0.000 0.232 275 R C 2.311 178.618 176.300 0.011 0.000 1.136 275 R CA 1.825 57.938 56.100 0.021 0.000 0.926 275 R CB -0.611 29.700 30.300 0.018 0.000 0.837 275 R HN 0.534 nan 8.270 nan 0.000 0.429 276 E N -0.038 120.163 120.200 0.001 0.000 2.267 276 E HA -0.152 4.199 4.350 0.001 0.000 0.197 276 E C 2.013 178.603 176.600 -0.016 0.000 0.998 276 E CA 0.988 57.381 56.400 -0.013 0.000 0.830 276 E CB -0.195 29.489 29.700 -0.027 0.000 0.751 276 E HN 0.544 nan 8.360 nan 0.000 0.491 277 G N 0.950 109.746 108.800 -0.007 0.000 2.422 277 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 277 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 277 G C 1.727 176.621 174.900 -0.011 0.000 1.140 277 G CA 0.542 45.637 45.100 -0.009 0.000 0.775 277 G HN 0.125 nan 8.290 nan 0.000 0.545 278 V N 0.625 120.541 119.914 0.003 0.000 2.307 278 V HA -0.242 3.879 4.120 0.001 0.000 0.245 278 V C 2.857 178.925 176.094 -0.043 0.000 1.045 278 V CA 2.119 64.419 62.300 0.000 0.000 1.024 278 V CB -0.766 31.087 31.823 0.049 0.000 0.651 278 V HN 0.421 nan 8.190 nan 0.000 0.449 279 Q N 0.047 119.827 119.800 -0.033 0.000 2.061 279 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 279 Q C 2.497 178.455 176.000 -0.070 0.000 0.984 279 Q CA 1.882 57.655 55.803 -0.050 0.000 0.846 279 Q CB -0.405 28.314 28.738 -0.033 0.000 0.902 279 Q HN 0.562 nan 8.270 nan 0.000 0.421 280 R N 1.048 121.514 120.500 -0.057 0.000 2.096 280 R HA -0.204 4.136 4.340 0.001 0.000 0.240 280 R C 1.069 177.324 176.300 -0.074 0.000 1.139 280 R CA 2.094 58.158 56.100 -0.060 0.000 0.952 280 R CB -0.128 30.145 30.300 -0.044 0.000 0.854 280 R HN 0.198 nan 8.270 nan 0.000 0.436 281 D N 0.317 120.671 120.400 -0.077 0.000 2.264 281 D HA -0.068 4.573 4.640 0.001 0.000 0.208 281 D C 1.780 177.997 176.300 -0.139 0.000 0.966 281 D CA 0.679 54.622 54.000 -0.096 0.000 0.864 281 D CB 0.065 40.811 40.800 -0.090 0.000 0.933 281 D HN 0.290 nan 8.370 nan 0.000 0.499 282 L N -0.148 120.983 121.223 -0.153 0.000 2.270 282 L HA 0.006 4.347 4.340 0.001 0.000 0.210 282 L C 2.162 178.914 176.870 -0.196 0.000 1.104 282 L CA 0.166 54.892 54.840 -0.189 0.000 0.804 282 L CB -0.071 41.880 42.059 -0.179 0.000 0.937 282 L HN 0.077 nan 8.230 nan 0.000 0.450 283 L N 0.248 121.377 121.223 -0.157 0.000 1.978 283 L HA -0.234 4.106 4.340 0.001 0.000 0.218 283 L C -0.157 176.619 176.870 -0.157 0.000 1.075 283 L CA 1.900 56.648 54.840 -0.155 0.000 0.767 283 L CB -1.979 40.014 42.059 -0.110 0.000 0.890 283 L HN 0.214 nan 8.230 nan 0.000 0.434 284 P HA -0.203 nan 4.420 nan 0.000 0.217 284 P C 1.844 179.077 177.300 -0.112 0.000 1.148 284 P CA 1.479 64.520 63.100 -0.100 0.000 0.834 284 P CB 0.040 31.695 31.700 -0.075 0.000 0.783 285 L N -1.073 120.064 121.223 -0.144 0.000 2.044 285 L HA -0.095 4.246 4.340 0.001 0.000 0.205 285 L C 2.416 179.096 176.870 -0.316 0.000 1.075 285 L CA 1.406 56.172 54.840 -0.124 0.000 0.747 285 L CB -1.253 40.767 42.059 -0.064 0.000 0.903 285 L HN -0.047 nan 8.230 nan 0.000 0.435 286 V N -3.298 116.262 119.914 -0.591 0.000 2.871 286 V HA -0.091 4.030 4.120 0.001 0.000 0.256 286 V C 1.824 177.711 176.094 -0.344 0.000 1.082 286 V CA 1.201 63.028 62.300 -0.788 0.000 1.105 286 V CB -0.427 30.948 31.823 -0.747 0.000 0.713 286 V HN 0.419 nan 8.190 nan 0.000 0.473 287 E N 1.315 121.378 120.200 -0.227 0.000 2.318 287 E HA 0.370 4.720 4.350 0.001 0.000 0.193 287 E C 1.097 177.637 176.600 -0.100 0.000 0.998 287 E CA 0.584 56.902 56.400 -0.136 0.000 0.859 287 E CB 0.242 29.876 29.700 -0.110 0.000 0.812 287 E HN 0.848 nan 8.360 nan 0.000 0.492 288 G N 1.019 109.762 108.800 -0.095 0.000 2.949 288 G HA2 -0.076 3.885 3.960 0.001 0.000 0.658 288 G HA3 -0.076 3.885 3.960 0.001 0.000 0.658 288 G C -0.556 174.313 174.900 -0.052 0.000 1.194 288 G CA -0.304 44.756 45.100 -0.068 0.000 1.204 288 G HN 0.054 nan 8.290 nan 0.000 0.524 289 S N -0.283 115.397 115.700 -0.035 0.000 2.704 289 S HA 0.912 5.383 4.470 0.001 0.000 0.296 289 S C -0.084 174.509 174.600 -0.012 0.000 1.138 289 S CA -0.626 57.558 58.200 -0.026 0.000 0.875 289 S CB 2.182 65.365 63.200 -0.028 0.000 1.151 289 S HN 0.828 nan 8.310 nan 0.000 0.500 290 T N 1.662 116.211 114.554 -0.009 0.000 2.786 290 T HA 0.623 4.974 4.350 0.001 0.000 0.283 290 T C -0.910 173.791 174.700 0.003 0.000 0.992 290 T CA -0.386 61.714 62.100 -0.001 0.000 0.954 290 T CB 1.037 69.904 68.868 -0.002 0.000 0.934 290 T HN 0.311 nan 8.240 nan 0.000 0.440 291 V N 2.425 122.345 119.914 0.011 0.000 2.628 291 V HA 0.600 4.720 4.120 0.001 0.000 0.306 291 V C 0.275 176.378 176.094 0.016 0.000 1.045 291 V CA -0.894 61.413 62.300 0.012 0.000 0.905 291 V CB 2.122 33.955 31.823 0.017 0.000 0.997 291 V HN 0.871 nan 8.190 nan 0.000 0.436 292 S N 2.826 118.534 115.700 0.012 0.000 2.537 292 S HA 0.693 5.164 4.470 0.001 0.000 0.275 292 S C -0.069 174.539 174.600 0.013 0.000 1.272 292 S CA -0.021 58.186 58.200 0.012 0.000 1.050 292 S CB 0.644 63.847 63.200 0.005 0.000 0.961 292 S HN 1.124 nan 8.310 nan 0.000 0.496 293 T N 0.983 115.546 114.554 0.016 0.000 2.883 293 T HA 0.415 4.765 4.350 0.001 0.000 0.301 293 T C 0.737 175.418 174.700 -0.031 0.000 1.158 293 T CA -0.942 61.163 62.100 0.009 0.000 1.007 293 T CB 1.281 70.180 68.868 0.053 0.000 1.186 293 T HN 0.664 nan 8.240 nan 0.000 0.499 294 K N 0.044 120.376 120.400 -0.112 0.000 2.442 294 K HA -0.165 4.155 4.320 0.001 0.000 0.200 294 K C 0.708 177.125 176.600 -0.304 0.000 1.045 294 K CA 1.336 57.488 56.287 -0.225 0.000 0.937 294 K CB -0.406 31.899 32.500 -0.324 0.000 0.757 294 K HN 0.663 nan 8.250 nan 0.000 0.474 295 H N 0.010 119.085 119.070 0.008 0.000 2.652 295 H HA 0.277 4.834 4.556 0.001 0.000 0.274 295 H C 0.905 176.238 175.328 0.008 0.000 1.021 295 H CA 0.642 56.695 56.048 0.008 0.000 1.187 295 H CB 1.149 30.917 29.762 0.009 0.000 1.505 295 H HN 0.491 nan 8.280 nan 0.000 0.530 296 G N 0.665 109.516 108.800 0.085 0.000 2.353 296 G HA2 -0.122 3.839 3.960 0.001 0.000 0.615 296 G HA3 -0.122 3.839 3.960 0.001 0.000 0.615 296 G C -0.699 174.229 174.900 0.047 0.000 1.280 296 G CA -0.909 44.225 45.100 0.057 0.000 1.000 296 G HN -0.056 nan 8.290 nan 0.000 0.516 297 M N -0.130 119.490 119.600 0.034 0.000 2.242 297 M HA 0.570 5.051 4.480 0.001 0.000 0.344 297 M C 0.323 176.643 176.300 0.032 0.000 1.140 297 M CA -0.417 54.899 55.300 0.027 0.000 1.160 297 M CB 0.870 33.481 32.600 0.018 0.000 1.491 297 M HN 0.579 nan 8.290 nan 0.000 0.459 298 V N 3.059 122.991 119.914 0.030 0.000 2.577 298 V HA 0.346 4.467 4.120 0.001 0.000 0.303 298 V C -0.203 175.905 176.094 0.024 0.000 1.042 298 V CA -1.111 61.208 62.300 0.031 0.000 0.872 298 V CB 2.145 33.990 31.823 0.037 0.000 0.998 298 V HN 0.715 nan 8.190 nan 0.000 0.423 299 K N 1.918 122.331 120.400 0.022 0.000 2.258 299 K HA 0.349 4.670 4.320 0.001 0.000 0.284 299 K C 0.939 177.548 176.600 0.014 0.000 1.051 299 K CA -0.048 56.243 56.287 0.008 0.000 0.923 299 K CB 1.292 33.791 32.500 -0.001 0.000 1.046 299 K HN 0.863 nan 8.250 nan 0.000 0.474 300 T N -1.421 113.144 114.554 0.019 0.000 3.144 300 T HA 0.018 4.369 4.350 0.001 0.000 0.249 300 T C 0.584 175.314 174.700 0.050 0.000 1.089 300 T CA 0.134 62.278 62.100 0.072 0.000 0.989 300 T CB -0.082 68.869 68.868 0.139 0.000 0.992 300 T HN 0.399 nan 8.240 nan 0.000 0.540 301 D N 1.783 122.131 120.400 -0.086 0.000 2.149 301 D HA -0.163 4.477 4.640 0.001 0.000 0.194 301 D C 1.387 177.493 176.300 -0.323 0.000 1.001 301 D CA 1.369 55.210 54.000 -0.265 0.000 0.849 301 D CB -0.153 40.360 40.800 -0.478 0.000 0.939 301 D HN 0.560 nan 8.370 nan 0.000 0.449 302 H N -0.830 118.295 119.070 0.092 0.000 2.505 302 H HA 0.301 4.858 4.556 0.001 0.000 0.286 302 H C 0.170 175.549 175.328 0.086 0.000 1.072 302 H CA -0.325 55.774 56.048 0.085 0.000 1.141 302 H CB 0.024 29.821 29.762 0.059 0.000 1.550 302 H HN 0.173 nan 8.280 nan 0.000 0.547 303 I N 2.101 122.771 120.570 0.167 0.000 2.496 303 I HA -0.068 4.102 4.170 0.001 0.000 0.285 303 I C 0.184 176.338 176.117 0.062 0.000 1.080 303 I CA -0.432 60.894 61.300 0.043 0.000 1.404 303 I CB 0.891 38.844 38.000 -0.079 0.000 1.403 303 I HN -0.038 nan 8.210 nan 0.000 0.539 304 L N 8.348 129.557 121.223 -0.024 0.000 2.290 304 L HA 0.382 4.723 4.340 0.001 0.000 0.284 304 L C -1.041 175.772 176.870 -0.095 0.000 1.078 304 L CA 0.489 55.363 54.840 0.056 0.000 0.815 304 L CB 0.143 42.245 42.059 0.071 0.000 1.162 304 L HN 0.206 nan 8.230 nan 0.000 0.435 305 F N 5.953 125.926 119.950 0.037 0.000 2.436 305 F HA 0.533 5.060 4.527 0.001 0.000 0.340 305 F C 0.083 175.885 175.800 0.004 0.000 1.113 305 F CA -0.474 57.532 58.000 0.010 0.000 1.022 305 F CB 1.242 40.229 39.000 -0.022 0.000 1.128 305 F HN 0.241 nan 8.300 nan 0.000 0.466 306 I N 3.562 124.195 120.570 0.104 0.000 2.411 306 I HA 0.533 4.703 4.170 0.001 0.000 0.284 306 I C -0.366 175.604 176.117 -0.246 0.000 1.012 306 I CA -0.694 60.613 61.300 0.012 0.000 1.119 306 I CB 1.272 39.355 38.000 0.138 0.000 1.261 306 I HN 0.649 nan 8.210 nan 0.000 0.448 307 A N 4.557 127.282 122.820 -0.159 0.000 2.312 307 A HA 0.789 5.110 4.320 0.001 0.000 0.326 307 A C -0.298 177.168 177.584 -0.198 0.000 1.172 307 A CA -0.400 51.511 52.037 -0.211 0.000 0.821 307 A CB 1.567 20.545 19.000 -0.038 0.000 1.166 307 A HN 0.595 nan 8.150 nan 0.000 0.493 308 S N 0.243 115.810 115.700 -0.222 0.000 2.568 308 S HA 0.878 5.348 4.470 0.001 0.000 0.293 308 S C -0.322 174.336 174.600 0.097 0.000 1.089 308 S CA 0.159 58.358 58.200 -0.001 0.000 0.945 308 S CB 1.693 64.939 63.200 0.077 0.000 1.077 308 S HN 2.076 nan 8.310 nan 0.000 0.485 309 G N 0.536 109.454 108.800 0.195 0.000 2.616 309 G HA2 0.589 4.549 3.960 0.001 0.000 0.294 309 G HA3 0.589 4.549 3.960 0.001 0.000 0.294 309 G C 0.108 175.083 174.900 0.125 0.000 1.489 309 G CA 0.008 45.103 45.100 -0.008 0.000 0.836 309 G HN 1.043 nan 8.290 nan 0.000 0.527 310 A N 0.306 123.101 122.820 -0.042 0.000 2.021 310 A HA 0.500 4.821 4.320 0.001 0.000 0.216 310 A C 1.046 178.723 177.584 0.155 0.000 1.163 310 A CA 0.658 52.738 52.037 0.071 0.000 0.676 310 A CB -0.615 18.395 19.000 0.017 0.000 0.818 310 A HN 1.474 nan 8.150 nan 0.000 0.453 311 F N -0.176 119.791 119.950 0.027 0.000 2.943 311 F HA -0.310 4.218 4.527 0.002 0.000 0.258 311 F C 1.351 177.164 175.800 0.021 0.000 0.995 311 F CA 1.122 59.135 58.000 0.022 0.000 0.896 311 F CB -2.186 36.826 39.000 0.020 0.000 0.821 311 F HN 0.446 nan 8.300 nan 0.000 0.828 312 Q N -0.291 119.556 119.800 0.079 0.000 2.083 312 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 312 Q C 2.176 178.215 176.000 0.065 0.000 0.969 312 Q CA 1.935 57.777 55.803 0.065 0.000 0.838 312 Q CB -0.020 28.734 28.738 0.027 0.000 0.900 312 Q HN 0.667 nan 8.270 nan 0.000 0.436 313 V N -2.943 117.003 119.914 0.053 0.000 2.854 313 V HA 0.396 4.516 4.120 0.001 0.000 0.236 313 V C 0.979 177.124 176.094 0.086 0.000 1.157 313 V CA 0.093 62.425 62.300 0.054 0.000 1.187 313 V CB -0.691 31.149 31.823 0.029 0.000 0.949 313 V HN 0.123 nan 8.190 nan 0.000 0.488 314 A N 1.096 123.970 122.820 0.089 0.000 2.406 314 A HA 0.675 4.996 4.320 0.001 0.000 0.243 314 A C 0.246 178.032 177.584 0.336 0.000 1.082 314 A CA 0.029 52.158 52.037 0.154 0.000 0.786 314 A CB 0.163 19.213 19.000 0.085 0.000 1.029 314 A HN 0.658 nan 8.150 nan 0.000 0.495 315 R N 0.657 121.338 120.500 0.301 0.000 2.888 315 R HA 0.466 4.806 4.340 0.001 0.000 0.266 315 R C -2.163 174.209 176.300 0.120 0.000 1.020 315 R CA -1.651 54.574 56.100 0.208 0.000 0.963 315 R CB 1.481 31.822 30.300 0.069 0.000 1.197 315 R HN 0.378 nan 8.270 nan 0.000 0.481 316 P HA -0.168 nan 4.420 nan 0.000 0.218 316 P C 0.589 177.855 177.300 -0.056 0.000 1.148 316 P CA 1.350 64.303 63.100 -0.246 0.000 0.822 316 P CB 0.232 31.692 31.700 -0.400 0.000 0.784 317 S N -1.617 114.058 115.700 -0.041 0.000 2.547 317 S HA -0.122 4.348 4.470 0.001 0.000 0.235 317 S C 1.391 175.999 174.600 0.014 0.000 0.980 317 S CA 1.033 59.224 58.200 -0.015 0.000 0.941 317 S CB -0.946 62.245 63.200 -0.014 0.000 0.763 317 S HN 0.123 nan 8.310 nan 0.000 0.532 318 D N 1.170 121.599 120.400 0.050 0.000 2.323 318 D HA 0.217 4.858 4.640 0.001 0.000 0.209 318 D C 0.581 176.912 176.300 0.052 0.000 0.973 318 D CA 0.113 54.149 54.000 0.060 0.000 0.874 318 D CB -0.106 40.751 40.800 0.095 0.000 0.930 318 D HN 0.424 nan 8.370 nan 0.000 0.521 319 L N 1.885 123.144 121.223 0.060 0.000 2.461 319 L HA 0.113 4.454 4.340 0.001 0.000 0.272 319 L C 1.056 177.929 176.870 0.004 0.000 1.197 319 L CA -0.520 54.345 54.840 0.042 0.000 0.836 319 L CB 0.442 42.530 42.059 0.048 0.000 1.105 319 L HN -0.003 nan 8.230 nan 0.000 0.477 320 I N 0.693 121.257 120.570 -0.010 0.000 2.815 320 I HA 0.035 4.206 4.170 0.001 0.000 0.291 320 I C -1.271 174.828 176.117 -0.030 0.000 1.209 320 I CA -1.319 59.965 61.300 -0.027 0.000 1.431 320 I CB 0.038 38.016 38.000 -0.037 0.000 1.351 320 I HN 0.486 nan 8.210 nan 0.000 0.585 321 P HA -0.225 nan 4.420 nan 0.000 0.216 321 P C 1.064 178.341 177.300 -0.039 0.000 1.154 321 P CA 1.784 64.864 63.100 -0.033 0.000 0.865 321 P CB 0.109 31.790 31.700 -0.031 0.000 0.789 322 E N -0.388 119.785 120.200 -0.044 0.000 2.160 322 E HA -0.146 4.205 4.350 0.001 0.000 0.195 322 E C 1.981 178.543 176.600 -0.063 0.000 0.991 322 E CA 0.717 57.085 56.400 -0.052 0.000 0.810 322 E CB -1.128 28.538 29.700 -0.056 0.000 0.742 322 E HN 0.207 nan 8.360 nan 0.000 0.466 323 L N 0.332 121.518 121.223 -0.060 0.000 2.270 323 L HA -0.006 4.335 4.340 0.001 0.000 0.210 323 L C 1.793 178.629 176.870 -0.056 0.000 1.104 323 L CA 1.418 56.216 54.840 -0.069 0.000 0.804 323 L CB -0.167 41.856 42.059 -0.060 0.000 0.937 323 L HN 0.039 nan 8.230 nan 0.000 0.450 324 Q N -0.573 119.201 119.800 -0.043 0.000 2.050 324 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 324 Q C 2.045 178.019 176.000 -0.044 0.000 0.980 324 Q CA 1.473 57.251 55.803 -0.041 0.000 0.840 324 Q CB -0.619 28.097 28.738 -0.037 0.000 0.898 324 Q HN 0.635 nan 8.270 nan 0.000 0.424 325 G N 0.683 109.457 108.800 -0.043 0.000 2.479 325 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 325 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 325 G C 1.313 176.187 174.900 -0.044 0.000 1.115 325 G CA 0.397 45.473 45.100 -0.041 0.000 0.757 325 G HN 0.076 nan 8.290 nan 0.000 0.560 326 R N -0.402 120.063 120.500 -0.060 0.000 2.388 326 R HA 0.322 4.663 4.340 0.001 0.000 0.247 326 R C 0.178 176.444 176.300 -0.057 0.000 0.931 326 R CA -0.044 56.012 56.100 -0.073 0.000 1.082 326 R CB -0.025 30.200 30.300 -0.124 0.000 1.135 326 R HN 0.339 nan 8.270 nan 0.000 0.525 327 L N 1.765 122.964 121.223 -0.040 0.000 2.625 327 L HA 0.261 4.602 4.340 0.001 0.000 0.255 327 L C -1.567 175.290 176.870 -0.022 0.000 1.493 327 L CA -1.060 53.766 54.840 -0.023 0.000 0.796 327 L CB 1.885 43.927 42.059 -0.028 0.000 1.064 327 L HN -0.173 nan 8.230 nan 0.000 0.516 328 P HA -0.135 nan 4.420 nan 0.000 0.217 328 P C 0.657 177.951 177.300 -0.009 0.000 1.150 328 P CA 1.139 64.233 63.100 -0.011 0.000 0.832 328 P CB 0.642 32.341 31.700 -0.002 0.000 0.787 329 I N 1.493 122.065 120.570 0.002 0.000 2.301 329 I HA 0.167 4.338 4.170 0.001 0.000 0.292 329 I C 0.554 176.668 176.117 -0.005 0.000 1.046 329 I CA -0.575 60.728 61.300 0.006 0.000 1.282 329 I CB 0.541 38.555 38.000 0.024 0.000 1.409 329 I HN -0.199 nan 8.210 nan 0.000 0.484 330 R N 5.853 126.341 120.500 -0.019 0.000 2.338 330 R HA 0.655 4.996 4.340 0.001 0.000 0.317 330 R C -0.874 175.415 176.300 -0.018 0.000 0.968 330 R CA -0.746 55.331 56.100 -0.038 0.000 0.849 330 R CB 2.254 32.513 30.300 -0.068 0.000 1.128 330 R HN 0.399 nan 8.270 nan 0.000 0.448 331 V N 1.612 121.523 119.914 -0.005 0.000 2.888 331 V HA 0.337 4.457 4.120 0.001 0.000 0.309 331 V C -0.891 175.219 176.094 0.026 0.000 1.114 331 V CA -0.759 61.550 62.300 0.015 0.000 0.940 331 V CB 2.470 34.313 31.823 0.034 0.000 1.021 331 V HN 0.843 nan 8.190 nan 0.000 0.426 332 E N 4.287 124.504 120.200 0.028 0.000 2.204 332 E HA 0.618 4.968 4.350 0.001 0.000 0.276 332 E C -1.763 174.870 176.600 0.055 0.000 0.974 332 E CA -0.705 55.719 56.400 0.042 0.000 0.815 332 E CB 1.772 31.490 29.700 0.030 0.000 1.119 332 E HN 0.606 nan 8.360 nan 0.000 0.393 333 L N 2.865 124.131 121.223 0.072 0.000 2.334 333 L HA 0.360 4.701 4.340 0.001 0.000 0.276 333 L C 0.352 177.264 176.870 0.069 0.000 1.014 333 L CA -0.425 54.460 54.840 0.075 0.000 0.815 333 L CB 1.888 44.003 42.059 0.094 0.000 1.268 333 L HN 0.642 nan 8.230 nan 0.000 0.428 334 T N -0.090 114.501 114.554 0.061 0.000 2.902 334 T HA 0.809 5.160 4.350 0.001 0.000 0.280 334 T C 0.279 175.016 174.700 0.062 0.000 0.992 334 T CA -0.658 61.474 62.100 0.055 0.000 1.015 334 T CB 1.357 70.250 68.868 0.041 0.000 1.044 334 T HN 0.719 nan 8.240 nan 0.000 0.520 335 A N 1.710 124.564 122.820 0.057 0.000 2.406 335 A HA 0.564 4.885 4.320 0.001 0.000 0.243 335 A C 0.204 177.822 177.584 0.057 0.000 1.082 335 A CA -0.623 51.452 52.037 0.063 0.000 0.786 335 A CB -0.310 18.725 19.000 0.057 0.000 1.029 335 A HN 0.869 nan 8.150 nan 0.000 0.495 336 L N 1.386 122.647 121.223 0.064 0.000 2.334 336 L HA 0.445 4.786 4.340 0.001 0.000 0.275 336 L C 0.847 177.636 176.870 -0.135 0.000 1.036 336 L CA -0.437 54.407 54.840 0.006 0.000 0.807 336 L CB 1.803 43.950 42.059 0.148 0.000 1.231 336 L HN 0.919 nan 8.230 nan 0.000 0.438 337 S N 1.012 116.581 115.700 -0.219 0.000 2.713 337 S HA 0.515 4.986 4.470 0.001 0.000 0.283 337 S C 0.920 175.141 174.600 -0.630 0.000 1.161 337 S CA -0.162 57.815 58.200 -0.371 0.000 0.999 337 S CB 1.690 64.717 63.200 -0.288 0.000 1.039 337 S HN 0.676 nan 8.310 nan 0.000 0.548 338 A N 0.819 123.128 122.820 -0.850 0.000 1.978 338 A HA 0.140 4.460 4.320 0.001 0.000 0.220 338 A C 2.281 179.726 177.584 -0.231 0.000 1.170 338 A CA 1.784 53.493 52.037 -0.548 0.000 0.636 338 A CB -1.619 17.038 19.000 -0.571 0.000 0.810 338 A HN 1.319 nan 8.150 nan 0.000 0.448 339 A N -0.238 122.442 122.820 -0.234 0.000 1.969 339 A HA -0.130 4.191 4.320 0.001 0.000 0.218 339 A C 1.747 179.308 177.584 -0.038 0.000 1.169 339 A CA 1.749 53.721 52.037 -0.108 0.000 0.635 339 A CB -0.422 18.511 19.000 -0.112 0.000 0.810 339 A HN 0.444 nan 8.150 nan 0.000 0.445 340 D N -0.718 119.648 120.400 -0.056 0.000 2.117 340 D HA -0.078 4.563 4.640 0.001 0.000 0.198 340 D C 1.556 177.982 176.300 0.210 0.000 0.982 340 D CA 0.871 54.898 54.000 0.046 0.000 0.828 340 D CB -0.366 40.450 40.800 0.026 0.000 0.967 340 D HN 0.368 nan 8.370 nan 0.000 0.464 341 F N 1.491 121.452 119.950 0.018 0.000 2.171 341 F HA -0.072 4.455 4.527 0.001 0.000 0.300 341 F C 2.395 178.194 175.800 -0.001 0.000 1.090 341 F CA 0.525 58.539 58.000 0.024 0.000 1.293 341 F CB -0.836 38.198 39.000 0.056 0.000 1.013 341 F HN 0.082 nan 8.300 nan 0.000 0.486 342 E N 0.195 120.507 120.200 0.186 0.000 2.051 342 E HA -0.212 4.139 4.350 0.001 0.000 0.192 342 E C 2.414 179.042 176.600 0.047 0.000 0.991 342 E CA 1.216 57.664 56.400 0.081 0.000 0.799 342 E CB 0.058 29.780 29.700 0.037 0.000 0.748 342 E HN 0.323 nan 8.360 nan 0.000 0.449 343 R N 0.092 120.624 120.500 0.052 0.000 2.066 343 R HA -0.064 4.277 4.340 0.001 0.000 0.232 343 R C 2.559 178.878 176.300 0.031 0.000 1.131 343 R CA 1.318 57.437 56.100 0.031 0.000 0.955 343 R CB -0.308 30.011 30.300 0.031 0.000 0.851 343 R HN 0.272 nan 8.270 nan 0.000 0.432 344 I N 0.843 121.451 120.570 0.064 0.000 2.194 344 I HA -0.307 3.864 4.170 0.001 0.000 0.246 344 I C 1.976 178.097 176.117 0.006 0.000 1.093 344 I CA 0.986 62.316 61.300 0.049 0.000 1.355 344 I CB -0.294 37.753 38.000 0.078 0.000 1.046 344 I HN 0.132 nan 8.210 nan 0.000 0.413 345 L N 0.506 121.722 121.223 -0.011 0.000 2.127 345 L HA -0.202 4.139 4.340 0.001 0.000 0.211 345 L C 2.447 179.255 176.870 -0.102 0.000 1.089 345 L CA 2.568 57.366 54.840 -0.071 0.000 0.757 345 L CB -1.362 40.641 42.059 -0.093 0.000 0.899 345 L HN 0.527 nan 8.230 nan 0.000 0.434 346 T N -7.428 107.084 114.554 -0.070 0.000 2.966 346 T HA 0.123 4.473 4.350 0.001 0.000 0.254 346 T C 1.457 176.125 174.700 -0.053 0.000 0.961 346 T CA -0.051 62.003 62.100 -0.076 0.000 0.915 346 T CB 0.255 69.080 68.868 -0.073 0.000 1.186 346 T HN 0.216 nan 8.240 nan 0.000 0.505 347 E N 1.768 121.949 120.200 -0.032 0.000 2.042 347 E HA 0.157 4.508 4.350 0.001 0.000 0.189 347 E C -1.713 174.871 176.600 -0.026 0.000 0.974 347 E CA -0.062 56.320 56.400 -0.029 0.000 0.806 347 E CB -0.862 28.832 29.700 -0.009 0.000 0.769 347 E HN 0.433 nan 8.360 nan 0.000 0.451 348 P HA -0.061 nan 4.420 nan 0.000 0.267 348 P C -0.814 176.504 177.300 0.030 0.000 1.201 348 P CA 0.455 63.574 63.100 0.032 0.000 0.775 348 P CB 0.337 32.070 31.700 0.056 0.000 0.854 349 H N 1.661 120.650 119.070 -0.134 0.000 2.928 349 H HA 0.321 4.878 4.556 0.001 0.000 0.338 349 H C 1.039 176.364 175.328 -0.006 0.000 1.047 349 H CA 1.380 57.372 56.048 -0.092 0.000 1.435 349 H CB -0.270 29.398 29.762 -0.156 0.000 1.428 349 H HN 0.592 nan 8.280 nan 0.000 0.590 350 A N 2.293 125.146 122.820 0.054 0.000 2.846 350 A HA -0.199 4.122 4.320 0.001 0.000 0.287 350 A C 1.047 178.644 177.584 0.022 0.000 1.469 350 A CA 0.560 52.620 52.037 0.037 0.000 0.757 350 A CB -2.290 16.750 19.000 0.067 0.000 1.033 350 A HN 0.870 nan 8.150 nan 0.000 0.516 351 S N -1.059 114.640 115.700 -0.001 0.000 2.617 351 S HA 0.595 5.066 4.470 0.001 0.000 0.259 351 S C 1.362 175.955 174.600 -0.012 0.000 1.301 351 S CA -0.108 58.087 58.200 -0.007 0.000 0.984 351 S CB 0.634 63.813 63.200 -0.035 0.000 0.954 351 S HN 0.742 nan 8.310 nan 0.000 0.572 352 L N 0.785 122.002 121.223 -0.009 0.000 2.056 352 L HA -0.093 4.247 4.340 0.001 0.000 0.207 352 L C 3.146 180.034 176.870 0.032 0.000 1.078 352 L CA 1.663 56.523 54.840 0.032 0.000 0.749 352 L CB -1.310 40.784 42.059 0.057 0.000 0.901 352 L HN 1.037 nan 8.230 nan 0.000 0.433 353 T N -2.943 111.529 114.554 -0.138 0.000 2.746 353 T HA -0.268 4.082 4.350 0.001 0.000 0.267 353 T C 1.663 176.373 174.700 0.017 0.000 1.039 353 T CA 1.417 63.349 62.100 -0.281 0.000 1.142 353 T CB -0.346 68.142 68.868 -0.634 0.000 0.866 353 T HN 0.420 nan 8.240 nan 0.000 0.444 354 E N 1.045 121.239 120.200 -0.010 0.000 2.110 354 E HA -0.215 4.135 4.350 0.001 0.000 0.193 354 E C 2.449 179.065 176.600 0.027 0.000 0.988 354 E CA 0.986 57.397 56.400 0.017 0.000 0.804 354 E CB -0.201 29.484 29.700 -0.025 0.000 0.745 354 E HN 0.670 nan 8.360 nan 0.000 0.458 355 Q N -0.669 119.134 119.800 0.005 0.000 2.020 355 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 355 Q C 1.995 177.946 176.000 -0.082 0.000 0.982 355 Q CA 1.717 57.485 55.803 -0.058 0.000 0.838 355 Q CB -0.218 28.455 28.738 -0.109 0.000 0.899 355 Q HN 0.395 nan 8.270 nan 0.000 0.423 356 Y N 1.038 121.371 120.300 0.054 0.000 2.274 356 Y HA -0.226 4.324 4.550 0.001 0.000 0.290 356 Y C 2.354 178.315 175.900 0.101 0.000 1.145 356 Y CA 1.399 59.556 58.100 0.095 0.000 1.203 356 Y CB -0.015 38.546 38.460 0.168 0.000 0.984 356 Y HN 0.016 nan 8.280 nan 0.000 0.533 357 K N -0.221 120.330 120.400 0.253 0.000 2.057 357 K HA -0.170 4.150 4.320 0.001 0.000 0.207 357 K C 2.232 178.880 176.600 0.079 0.000 1.049 357 K CA 1.142 57.532 56.287 0.172 0.000 0.931 357 K CB -0.233 32.369 32.500 0.170 0.000 0.714 357 K HN 0.265 nan 8.250 nan 0.000 0.440 358 A N 0.918 123.764 122.820 0.043 0.000 1.968 358 A HA -0.092 4.229 4.320 0.001 0.000 0.217 358 A C 1.938 179.516 177.584 -0.010 0.000 1.169 358 A CA 0.816 52.857 52.037 0.006 0.000 0.638 358 A CB -0.311 18.681 19.000 -0.013 0.000 0.812 358 A HN 0.215 nan 8.150 nan 0.000 0.446 359 L N -0.741 120.463 121.223 -0.030 0.000 2.027 359 L HA -0.095 4.246 4.340 0.001 0.000 0.206 359 L C 2.532 179.403 176.870 0.002 0.000 1.074 359 L CA 1.610 56.422 54.840 -0.048 0.000 0.745 359 L CB -1.123 40.853 42.059 -0.138 0.000 0.898 359 L HN 0.338 nan 8.230 nan 0.000 0.433 360 M N -0.959 118.669 119.600 0.047 0.000 2.229 360 M HA -0.062 4.418 4.480 0.001 0.000 0.264 360 M C 2.377 178.689 176.300 0.021 0.000 1.063 360 M CA 1.387 56.718 55.300 0.051 0.000 1.114 360 M CB -1.487 31.157 32.600 0.074 0.000 1.387 360 M HN 0.229 nan 8.290 nan 0.000 0.420 361 A N 0.677 123.506 122.820 0.016 0.000 1.933 361 A HA -0.143 4.178 4.320 0.001 0.000 0.218 361 A C 2.279 179.862 177.584 -0.002 0.000 1.175 361 A CA 2.277 54.318 52.037 0.006 0.000 0.628 361 A CB -1.206 17.798 19.000 0.006 0.000 0.814 361 A HN 0.609 nan 8.150 nan 0.000 0.444 362 T N -2.955 111.596 114.554 -0.005 0.000 2.977 362 T HA -0.080 4.270 4.350 0.001 0.000 0.271 362 T C 1.361 176.054 174.700 -0.011 0.000 1.105 362 T CA 1.703 63.796 62.100 -0.010 0.000 1.116 362 T CB -0.111 68.748 68.868 -0.015 0.000 0.878 362 T HN 0.376 nan 8.240 nan 0.000 0.509 363 E N 0.688 120.882 120.200 -0.009 0.000 2.472 363 E HA 0.352 4.703 4.350 0.001 0.000 0.196 363 E C 1.503 178.095 176.600 -0.012 0.000 1.033 363 E CA 0.587 56.979 56.400 -0.013 0.000 0.886 363 E CB -0.239 29.454 29.700 -0.011 0.000 0.944 363 E HN 0.646 nan 8.360 nan 0.000 0.492 364 G N -0.307 108.488 108.800 -0.008 0.000 2.141 364 G HA2 -0.218 3.742 3.960 0.001 0.000 0.231 364 G HA3 -0.218 3.742 3.960 0.001 0.000 0.231 364 G C -0.097 174.799 174.900 -0.007 0.000 0.984 364 G CA 0.252 45.347 45.100 -0.008 0.000 0.660 364 G HN 0.142 nan 8.290 nan 0.000 0.525 365 V N 1.443 121.354 119.914 -0.004 0.000 2.398 365 V HA 0.458 4.578 4.120 0.001 0.000 0.286 365 V C 0.358 176.446 176.094 -0.009 0.000 1.026 365 V CA -0.765 61.531 62.300 -0.006 0.000 0.868 365 V CB 1.755 33.578 31.823 0.000 0.000 0.982 365 V HN 0.429 nan 8.190 nan 0.000 0.443 366 N N 5.966 124.655 118.700 -0.018 0.000 2.457 366 N HA 0.468 5.208 4.740 0.001 0.000 0.250 366 N C -0.557 174.919 175.510 -0.056 0.000 0.982 366 N CA -0.469 52.566 53.050 -0.025 0.000 0.941 366 N CB 1.102 39.577 38.487 -0.020 0.000 1.120 366 N HN 0.805 nan 8.380 nan 0.000 0.505 367 I N 0.541 121.066 120.570 -0.075 0.000 2.707 367 I HA 0.879 5.049 4.170 0.001 0.000 0.309 367 I C -0.724 175.276 176.117 -0.193 0.000 1.001 367 I CA -0.934 60.256 61.300 -0.184 0.000 1.129 367 I CB 2.014 39.856 38.000 -0.264 0.000 1.308 367 I HN 0.435 nan 8.210 nan 0.000 0.466 368 A N 3.579 126.203 122.820 -0.326 0.000 2.517 368 A HA 0.753 5.073 4.320 0.001 0.000 0.297 368 A C -1.577 175.781 177.584 -0.377 0.000 1.050 368 A CA -0.407 51.505 52.037 -0.207 0.000 0.694 368 A CB 1.064 20.011 19.000 -0.087 0.000 1.277 368 A HN 0.599 nan 8.150 nan 0.000 0.400 369 F N 1.782 121.695 119.950 -0.061 0.000 2.415 369 F HA 0.502 5.030 4.527 0.001 0.000 0.348 369 F C 1.426 177.202 175.800 -0.040 0.000 1.119 369 F CA -0.082 57.879 58.000 -0.066 0.000 1.069 369 F CB 1.992 40.960 39.000 -0.053 0.000 1.124 369 F HN 0.653 nan 8.300 nan 0.000 0.472 370 T N -1.353 113.257 114.554 0.094 0.000 2.766 370 T HA 0.093 4.444 4.350 0.001 0.000 0.295 370 T C 1.275 176.027 174.700 0.086 0.000 1.024 370 T CA -0.423 61.717 62.100 0.066 0.000 1.018 370 T CB 0.958 69.849 68.868 0.038 0.000 1.002 370 T HN 0.619 nan 8.240 nan 0.000 0.532 371 T N 0.336 114.924 114.554 0.056 0.000 2.684 371 T HA -0.146 4.205 4.350 0.001 0.000 0.267 371 T C 1.640 176.367 174.700 0.045 0.000 1.036 371 T CA 1.637 63.764 62.100 0.045 0.000 1.148 371 T CB -0.525 68.360 68.868 0.028 0.000 0.863 371 T HN 0.772 nan 8.240 nan 0.000 0.436 372 D N 0.428 120.855 120.400 0.044 0.000 2.269 372 D HA 0.034 4.675 4.640 0.001 0.000 0.208 372 D C 2.242 178.577 176.300 0.059 0.000 0.963 372 D CA 0.726 54.752 54.000 0.043 0.000 0.864 372 D CB 0.042 40.864 40.800 0.036 0.000 0.936 372 D HN 0.372 nan 8.370 nan 0.000 0.505 373 A N 0.351 123.217 122.820 0.078 0.000 1.933 373 A HA -0.116 4.205 4.320 0.001 0.000 0.218 373 A C 2.462 180.110 177.584 0.107 0.000 1.175 373 A CA 0.965 53.066 52.037 0.106 0.000 0.628 373 A CB -0.562 18.518 19.000 0.133 0.000 0.814 373 A HN 0.177 nan 8.150 nan 0.000 0.444 374 V N 0.052 120.018 119.914 0.087 0.000 2.358 374 V HA -0.243 3.877 4.120 0.001 0.000 0.246 374 V C 2.391 178.509 176.094 0.040 0.000 1.047 374 V CA 2.246 64.567 62.300 0.035 0.000 1.035 374 V CB -0.658 31.166 31.823 0.001 0.000 0.658 374 V HN 0.536 nan 8.190 nan 0.000 0.452 375 K N -0.050 120.375 120.400 0.042 0.000 2.097 375 K HA -0.216 4.105 4.320 0.001 0.000 0.206 375 K C 2.282 178.914 176.600 0.054 0.000 1.049 375 K CA 1.362 57.672 56.287 0.038 0.000 0.933 375 K CB -0.198 32.317 32.500 0.025 0.000 0.717 375 K HN 0.186 nan 8.250 nan 0.000 0.442 376 K N 1.137 121.573 120.400 0.061 0.000 2.057 376 K HA -0.039 4.281 4.320 0.001 0.000 0.207 376 K C 1.810 178.460 176.600 0.083 0.000 1.049 376 K CA 1.132 57.462 56.287 0.071 0.000 0.931 376 K CB -0.174 32.371 32.500 0.074 0.000 0.714 376 K HN 0.085 nan 8.250 nan 0.000 0.440 377 I N -0.037 120.580 120.570 0.079 0.000 2.179 377 I HA -0.284 3.887 4.170 0.001 0.000 0.242 377 I C 2.150 178.327 176.117 0.100 0.000 1.088 377 I CA 1.360 62.704 61.300 0.074 0.000 1.357 377 I CB -0.326 37.698 38.000 0.039 0.000 1.051 377 I HN 0.126 nan 8.210 nan 0.000 0.409 378 A N 0.021 122.913 122.820 0.119 0.000 1.972 378 A HA -0.255 4.065 4.320 0.001 0.000 0.219 378 A C 2.315 180.062 177.584 0.272 0.000 1.169 378 A CA 1.840 54.014 52.037 0.228 0.000 0.635 378 A CB -0.617 18.508 19.000 0.207 0.000 0.810 378 A HN 0.525 nan 8.150 nan 0.000 0.446 379 E N -0.049 120.250 120.200 0.164 0.000 2.106 379 E HA -0.091 4.260 4.350 0.001 0.000 0.192 379 E C 2.115 178.834 176.600 0.198 0.000 0.984 379 E CA 0.927 57.420 56.400 0.155 0.000 0.806 379 E CB -0.242 29.511 29.700 0.088 0.000 0.750 379 E HN 0.531 nan 8.360 nan 0.000 0.458 380 A N 1.479 124.393 122.820 0.158 0.000 1.858 380 A HA -0.114 4.206 4.320 0.001 0.000 0.216 380 A C 2.455 180.134 177.584 0.158 0.000 1.190 380 A CA 1.940 54.057 52.037 0.133 0.000 0.617 380 A CB -0.987 18.070 19.000 0.096 0.000 0.827 380 A HN 0.421 nan 8.150 nan 0.000 0.443 381 A N -1.199 121.732 122.820 0.184 0.000 1.865 381 A HA -0.150 4.170 4.320 0.001 0.000 0.217 381 A C 2.107 179.886 177.584 0.325 0.000 1.191 381 A CA 1.794 53.943 52.037 0.186 0.000 0.623 381 A CB -0.897 18.149 19.000 0.077 0.000 0.826 381 A HN 0.700 nan 8.150 nan 0.000 0.444 382 F N 0.427 120.589 119.950 0.354 0.000 2.202 382 F HA -0.175 4.353 4.527 0.002 0.000 0.301 382 F C 2.287 178.146 175.800 0.097 0.000 1.082 382 F CA 2.010 60.132 58.000 0.203 0.000 1.313 382 F CB -0.038 38.960 39.000 -0.003 0.000 1.024 382 F HN 0.220 nan 8.300 nan 0.000 0.495 383 R N 0.264 120.897 120.500 0.222 0.000 2.090 383 R HA -0.067 4.274 4.340 0.001 0.000 0.228 383 R C 1.880 178.192 176.300 0.019 0.000 1.110 383 R CA 1.878 58.051 56.100 0.122 0.000 0.973 383 R CB -1.064 29.316 30.300 0.134 0.000 0.869 383 R HN 0.248 nan 8.270 nan 0.000 0.440 384 V N 1.296 121.225 119.914 0.025 0.000 2.453 384 V HA -0.140 3.980 4.120 0.001 0.000 0.247 384 V C 1.630 177.695 176.094 -0.048 0.000 1.048 384 V CA 1.762 64.061 62.300 -0.001 0.000 1.049 384 V CB -0.598 31.235 31.823 0.016 0.000 0.672 384 V HN 0.337 nan 8.190 nan 0.000 0.457 385 N N 0.634 119.282 118.700 -0.085 0.000 2.188 385 N HA -0.177 4.563 4.740 0.001 0.000 0.184 385 N C 1.893 177.286 175.510 -0.194 0.000 1.018 385 N CA 1.597 54.567 53.050 -0.133 0.000 0.858 385 N CB -0.197 38.202 38.487 -0.147 0.000 0.989 385 N HN 0.769 nan 8.380 nan 0.000 0.426 386 E N 0.528 120.562 120.200 -0.276 0.000 2.385 386 E HA -0.015 4.336 4.350 0.001 0.000 0.194 386 E C 1.298 177.837 176.600 -0.101 0.000 1.013 386 E CA 0.568 56.830 56.400 -0.229 0.000 0.866 386 E CB 0.198 29.715 29.700 -0.307 0.000 0.832 386 E HN 0.174 nan 8.360 nan 0.000 0.500 387 K N 0.199 120.556 120.400 -0.071 0.000 2.242 387 K HA 0.030 4.350 4.320 0.001 0.000 0.200 387 K C 1.653 178.234 176.600 -0.031 0.000 1.050 387 K CA 1.358 57.626 56.287 -0.032 0.000 0.981 387 K CB 0.573 33.066 32.500 -0.011 0.000 0.795 387 K HN 0.252 nan 8.250 nan 0.000 0.477 388 T N -1.713 112.817 114.554 -0.040 0.000 2.233 388 T HA 0.206 4.556 4.350 0.001 0.000 0.172 388 T C -0.427 174.247 174.700 -0.044 0.000 0.740 388 T CA -0.576 61.503 62.100 -0.036 0.000 1.172 388 T CB 0.131 68.980 68.868 -0.032 0.000 2.941 388 T HN -0.242 nan 8.240 nan 0.000 0.398 389 E N 2.154 122.327 120.200 -0.045 0.000 2.171 389 E HA 0.516 4.867 4.350 0.001 0.000 0.271 389 E C -1.086 175.485 176.600 -0.049 0.000 0.916 389 E CA -0.648 55.726 56.400 -0.043 0.000 0.774 389 E CB 1.127 30.804 29.700 -0.038 0.000 1.128 389 E HN 0.468 nan 8.360 nan 0.000 0.403 390 N N 3.434 122.102 118.700 -0.052 0.000 2.402 390 N HA 0.074 4.815 4.740 0.001 0.000 0.252 390 N C -0.024 175.474 175.510 -0.020 0.000 1.118 390 N CA -0.090 52.928 53.050 -0.053 0.000 0.945 390 N CB 0.336 38.781 38.487 -0.071 0.000 1.147 390 N HN 0.674 nan 8.380 nan 0.000 0.495 391 I N 1.007 121.568 120.570 -0.015 0.000 3.889 391 I HA 0.414 4.585 4.170 0.001 0.000 0.332 391 I C 0.988 177.104 176.117 -0.002 0.000 1.493 391 I CA -0.533 60.759 61.300 -0.013 0.000 1.158 391 I CB -0.288 37.692 38.000 -0.033 0.000 1.117 391 I HN 0.462 nan 8.210 nan 0.000 0.411 392 G N 2.213 111.050 108.800 0.061 0.000 2.582 392 G HA2 -0.429 3.532 3.960 0.001 0.000 0.288 392 G HA3 -0.429 3.532 3.960 0.001 0.000 0.288 392 G C 0.952 175.870 174.900 0.031 0.000 1.247 392 G CA 0.900 46.098 45.100 0.164 0.000 0.972 392 G HN 0.744 nan 8.290 nan 0.000 0.557 393 A N -0.576 122.213 122.820 -0.051 0.000 2.032 393 A HA -0.093 4.228 4.320 0.001 0.000 0.221 393 A C 2.446 179.706 177.584 -0.540 0.000 1.165 393 A CA 2.337 54.127 52.037 -0.411 0.000 0.645 393 A CB -0.452 18.443 19.000 -0.175 0.000 0.807 393 A HN 0.698 nan 8.150 nan 0.000 0.453 394 R N -1.157 119.092 120.500 -0.418 0.000 2.127 394 R HA -0.179 4.162 4.340 0.001 0.000 0.238 394 R C 2.269 178.260 176.300 -0.515 0.000 1.134 394 R CA 1.493 57.233 56.100 -0.599 0.000 0.975 394 R CB -0.298 29.856 30.300 -0.242 0.000 0.865 394 R HN 0.448 nan 8.270 nan 0.000 0.447 395 R N 1.443 121.743 120.500 -0.333 0.000 2.159 395 R HA -0.074 4.266 4.340 0.001 0.000 0.237 395 R C 1.910 178.065 176.300 -0.240 0.000 1.131 395 R CA 1.109 57.080 56.100 -0.215 0.000 0.982 395 R CB -0.512 29.711 30.300 -0.128 0.000 0.868 395 R HN 0.239 nan 8.270 nan 0.000 0.453 396 L N -0.991 119.988 121.223 -0.408 0.000 2.201 396 L HA -0.178 4.163 4.340 0.001 0.000 0.212 396 L C 1.912 178.744 176.870 -0.063 0.000 1.105 396 L CA 1.482 56.153 54.840 -0.281 0.000 0.775 396 L CB -0.472 41.369 42.059 -0.364 0.000 0.913 396 L HN 0.454 nan 8.230 nan 0.000 0.440 397 H N -0.842 118.182 119.070 -0.076 0.000 2.299 397 H HA -0.142 4.414 4.556 0.001 0.000 0.302 397 H C 2.478 177.810 175.328 0.006 0.000 1.078 397 H CA 1.635 57.673 56.048 -0.017 0.000 1.323 397 H CB -0.074 29.680 29.762 -0.012 0.000 1.381 397 H HN 0.404 nan 8.280 nan 0.000 0.498 398 T N -0.723 113.903 114.554 0.119 0.000 2.746 398 T HA -0.122 4.229 4.350 0.001 0.000 0.267 398 T C 2.226 176.958 174.700 0.054 0.000 1.039 398 T CA 1.165 63.311 62.100 0.077 0.000 1.142 398 T CB -0.888 68.010 68.868 0.050 0.000 0.866 398 T HN 0.062 nan 8.240 nan 0.000 0.444 399 V N 1.372 121.305 119.914 0.031 0.000 2.343 399 V HA -0.126 3.994 4.120 0.001 0.000 0.247 399 V C 2.886 178.995 176.094 0.025 0.000 1.051 399 V CA 1.675 63.991 62.300 0.027 0.000 1.036 399 V CB -0.669 31.163 31.823 0.016 0.000 0.654 399 V HN 0.401 nan 8.190 nan 0.000 0.451 400 M N -0.760 118.853 119.600 0.022 0.000 2.117 400 M HA -0.116 4.365 4.480 0.001 0.000 0.262 400 M C 2.272 178.538 176.300 -0.057 0.000 1.065 400 M CA 1.592 56.884 55.300 -0.013 0.000 1.114 400 M CB -1.145 31.471 32.600 0.028 0.000 1.361 400 M HN 0.350 nan 8.290 nan 0.000 0.408 401 E N -0.250 119.967 120.200 0.027 0.000 2.077 401 E HA -0.206 4.144 4.350 0.001 0.000 0.193 401 E C 2.025 178.637 176.600 0.020 0.000 0.989 401 E CA 1.118 57.543 56.400 0.042 0.000 0.800 401 E CB -0.492 29.270 29.700 0.103 0.000 0.746 401 E HN 0.349 nan 8.360 nan 0.000 0.452 402 R N 1.243 121.762 120.500 0.032 0.000 2.091 402 R HA -0.134 4.206 4.340 0.001 0.000 0.238 402 R C 2.298 178.620 176.300 0.036 0.000 1.136 402 R CA 1.010 57.131 56.100 0.036 0.000 0.959 402 R CB -0.809 29.516 30.300 0.041 0.000 0.856 402 R HN 0.206 nan 8.270 nan 0.000 0.437 403 L N -0.369 120.871 121.223 0.029 0.000 2.046 403 L HA 0.001 4.342 4.340 0.001 0.000 0.208 403 L C 1.527 178.427 176.870 0.052 0.000 1.077 403 L CA 1.820 56.697 54.840 0.062 0.000 0.747 403 L CB -0.265 41.826 42.059 0.054 0.000 0.896 403 L HN 0.239 nan 8.230 nan 0.000 0.432 404 M N -0.990 118.553 119.600 -0.094 0.000 2.495 404 M HA 0.027 4.508 4.480 0.001 0.000 0.237 404 M C 1.340 177.637 176.300 -0.004 0.000 1.131 404 M CA 0.313 55.516 55.300 -0.161 0.000 1.032 404 M CB -0.971 31.209 32.600 -0.700 0.000 1.513 404 M HN 0.274 nan 8.290 nan 0.000 0.488 405 D N 1.641 122.064 120.400 0.039 0.000 2.156 405 D HA -0.199 4.442 4.640 0.001 0.000 0.190 405 D C 1.880 178.252 176.300 0.120 0.000 0.998 405 D CA 1.742 55.789 54.000 0.079 0.000 0.842 405 D CB 0.412 41.243 40.800 0.052 0.000 0.974 405 D HN 0.012 nan 8.370 nan 0.000 0.447 406 K N 0.289 120.752 120.400 0.106 0.000 2.009 406 K HA -0.131 4.190 4.320 0.001 0.000 0.210 406 K C 2.485 179.189 176.600 0.174 0.000 1.049 406 K CA 0.725 57.087 56.287 0.125 0.000 0.929 406 K CB -1.021 31.519 32.500 0.065 0.000 0.714 406 K HN 0.380 nan 8.250 nan 0.000 0.440 407 I N 0.936 121.607 120.570 0.169 0.000 2.361 407 I HA -0.280 3.891 4.170 0.001 0.000 0.251 407 I C 2.437 178.637 176.117 0.138 0.000 1.133 407 I CA 1.048 62.438 61.300 0.150 0.000 1.413 407 I CB -0.070 38.013 38.000 0.139 0.000 1.073 407 I HN 0.090 nan 8.210 nan 0.000 0.424 408 S N 0.196 115.995 115.700 0.165 0.000 2.382 408 S HA -0.248 4.223 4.470 0.001 0.000 0.228 408 S C 1.927 176.629 174.600 0.170 0.000 1.027 408 S CA 1.531 59.845 58.200 0.190 0.000 0.991 408 S CB -0.474 62.874 63.200 0.246 0.000 0.823 408 S HN 0.583 nan 8.310 nan 0.000 0.469 409 F N 2.324 122.313 119.950 0.066 0.000 2.206 409 F HA 0.091 4.619 4.527 0.001 0.000 0.298 409 F C 2.224 178.047 175.800 0.038 0.000 1.090 409 F CA 1.591 59.620 58.000 0.047 0.000 1.323 409 F CB -0.272 38.750 39.000 0.037 0.000 1.028 409 F HN 0.339 nan 8.300 nan 0.000 0.492 410 S N -0.288 115.430 115.700 0.031 0.000 2.557 410 S HA 0.382 4.853 4.470 0.001 0.000 0.223 410 S C 1.846 176.415 174.600 -0.051 0.000 0.969 410 S CA 0.087 58.248 58.200 -0.064 0.000 0.927 410 S CB -0.295 62.960 63.200 0.091 0.000 0.806 410 S HN 0.318 nan 8.310 nan 0.000 0.489 411 A N 2.356 125.157 122.820 -0.031 0.000 1.948 411 A HA -0.065 4.256 4.320 0.001 0.000 0.220 411 A C 2.339 179.898 177.584 -0.041 0.000 1.177 411 A CA 2.015 54.045 52.037 -0.013 0.000 0.636 411 A CB -1.318 17.688 19.000 0.011 0.000 0.815 411 A HN 0.588 nan 8.150 nan 0.000 0.449 412 S N 0.224 115.874 115.700 -0.084 0.000 2.419 412 S HA -0.120 4.351 4.470 0.001 0.000 0.235 412 S C 0.853 175.414 174.600 -0.064 0.000 1.019 412 S CA 1.349 59.500 58.200 -0.082 0.000 0.982 412 S CB -0.284 62.842 63.200 -0.124 0.000 0.789 412 S HN 0.657 nan 8.310 nan 0.000 0.490 413 D N 0.260 120.623 120.400 -0.062 0.000 2.342 413 D HA 0.204 4.844 4.640 0.001 0.000 0.221 413 D C 0.448 176.737 176.300 -0.017 0.000 1.101 413 D CA 0.275 54.253 54.000 -0.037 0.000 0.837 413 D CB 0.194 40.975 40.800 -0.031 0.000 0.938 413 D HN 0.431 nan 8.370 nan 0.000 0.508 414 M N 0.076 119.667 119.600 -0.015 0.000 2.603 414 M HA 0.098 4.579 4.480 0.001 0.000 0.380 414 M C 0.121 176.417 176.300 -0.007 0.000 1.158 414 M CA -0.392 54.905 55.300 -0.005 0.000 0.921 414 M CB 0.410 33.013 32.600 0.006 0.000 1.417 414 M HN -0.182 nan 8.290 nan 0.000 0.523 415 N N 1.041 119.734 118.700 -0.012 0.000 2.359 415 N HA 0.105 4.846 4.740 0.001 0.000 0.261 415 N C 1.180 176.685 175.510 -0.008 0.000 1.267 415 N CA 1.473 54.516 53.050 -0.011 0.000 0.864 415 N CB 0.403 38.882 38.487 -0.014 0.000 1.063 415 N HN 0.556 nan 8.380 nan 0.000 0.474 416 G N 1.635 110.431 108.800 -0.008 0.000 2.194 416 G HA2 -0.258 3.702 3.960 0.001 0.000 0.236 416 G HA3 -0.258 3.702 3.960 0.001 0.000 0.236 416 G C -0.122 174.774 174.900 -0.007 0.000 0.987 416 G CA -0.187 44.909 45.100 -0.007 0.000 0.635 416 G HN 0.619 nan 8.290 nan 0.000 0.520 417 Q N 0.386 120.182 119.800 -0.006 0.000 2.214 417 Q HA 0.600 4.941 4.340 0.001 0.000 0.251 417 Q C -0.562 175.431 176.000 -0.013 0.000 0.936 417 Q CA -0.120 55.679 55.803 -0.006 0.000 0.894 417 Q CB 1.473 30.210 28.738 -0.001 0.000 1.252 417 Q HN 0.147 nan 8.270 nan 0.000 0.448 418 T N 1.373 115.917 114.554 -0.016 0.000 2.771 418 T HA 0.411 4.762 4.350 0.001 0.000 0.281 418 T C -0.753 173.927 174.700 -0.034 0.000 0.982 418 T CA -0.454 61.629 62.100 -0.028 0.000 0.978 418 T CB 0.889 69.742 68.868 -0.026 0.000 0.930 418 T HN 0.228 nan 8.240 nan 0.000 0.447 419 V N 5.287 125.163 119.914 -0.063 0.000 2.409 419 V HA 0.395 4.515 4.120 0.001 0.000 0.291 419 V C -0.105 175.894 176.094 -0.157 0.000 1.020 419 V CA -1.110 61.145 62.300 -0.074 0.000 0.848 419 V CB 1.507 33.290 31.823 -0.067 0.000 0.990 419 V HN 0.764 nan 8.190 nan 0.000 0.430 420 N N 5.129 123.760 118.700 -0.115 0.000 2.426 420 N HA 0.452 5.192 4.740 0.001 0.000 0.257 420 N C -0.554 174.821 175.510 -0.226 0.000 1.002 420 N CA -0.205 52.751 53.050 -0.156 0.000 0.942 420 N CB 2.023 40.470 38.487 -0.068 0.000 1.112 420 N HN 0.572 nan 8.380 nan 0.000 0.499 421 I N 3.024 123.332 120.570 -0.436 0.000 2.281 421 I HA 0.057 4.227 4.170 0.001 0.000 0.293 421 I C 0.134 176.128 176.117 -0.205 0.000 1.085 421 I CA -0.609 60.346 61.300 -0.575 0.000 1.257 421 I CB 0.236 37.676 38.000 -0.934 0.000 1.430 421 I HN 0.452 nan 8.210 nan 0.000 0.489 422 D N 4.969 125.350 120.400 -0.032 0.000 2.592 422 D HA 0.441 5.082 4.640 0.001 0.000 0.259 422 D C 1.047 177.401 176.300 0.089 0.000 1.144 422 D CA -0.722 53.301 54.000 0.038 0.000 1.080 422 D CB 0.897 41.723 40.800 0.044 0.000 1.225 422 D HN 0.311 nan 8.370 nan 0.000 0.619 423 A N 0.081 122.947 122.820 0.076 0.000 1.903 423 A HA -0.092 4.229 4.320 0.001 0.000 0.219 423 A C 2.155 179.795 177.584 0.092 0.000 1.191 423 A CA 3.141 55.225 52.037 0.079 0.000 0.638 423 A CB -1.512 17.522 19.000 0.057 0.000 0.823 423 A HN 0.724 nan 8.150 nan 0.000 0.451 424 A N -1.820 121.052 122.820 0.087 0.000 1.908 424 A HA -0.145 4.175 4.320 0.001 0.000 0.218 424 A C 2.162 179.810 177.584 0.108 0.000 1.181 424 A CA 1.803 53.885 52.037 0.076 0.000 0.627 424 A CB -0.821 18.212 19.000 0.056 0.000 0.818 424 A HN 0.719 nan 8.150 nan 0.000 0.445 425 Y N 0.598 120.899 120.300 0.000 0.000 2.181 425 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 425 Y C 2.440 178.344 175.900 0.005 0.000 1.146 425 Y CA 1.723 59.820 58.100 -0.006 0.000 1.164 425 Y CB -0.364 38.081 38.460 -0.025 0.000 0.982 425 Y HN 0.077 nan 8.280 nan 0.000 0.515 426 V N 0.012 120.103 119.914 0.295 0.000 2.343 426 V HA -0.310 3.810 4.120 0.001 0.000 0.247 426 V C 2.630 178.798 176.094 0.123 0.000 1.051 426 V CA 1.807 64.228 62.300 0.203 0.000 1.036 426 V CB -1.561 30.349 31.823 0.145 0.000 0.654 426 V HN 0.514 nan 8.190 nan 0.000 0.451 427 A N 0.054 122.928 122.820 0.090 0.000 1.969 427 A HA -0.273 4.048 4.320 0.001 0.000 0.218 427 A C 2.008 179.610 177.584 0.030 0.000 1.169 427 A CA 2.091 54.160 52.037 0.055 0.000 0.635 427 A CB -0.607 18.419 19.000 0.044 0.000 0.810 427 A HN 0.630 nan 8.150 nan 0.000 0.445 428 D N -0.159 120.248 120.400 0.011 0.000 2.077 428 D HA -0.024 4.617 4.640 0.001 0.000 0.196 428 D C 2.065 178.343 176.300 -0.037 0.000 0.986 428 D CA 1.819 55.795 54.000 -0.041 0.000 0.829 428 D CB -0.281 40.447 40.800 -0.120 0.000 0.983 428 D HN 0.290 nan 8.370 nan 0.000 0.453 429 A N 0.082 122.889 122.820 -0.021 0.000 1.940 429 A HA -0.111 4.210 4.320 0.001 0.000 0.219 429 A C 2.444 180.045 177.584 0.030 0.000 1.176 429 A CA 1.354 53.398 52.037 0.011 0.000 0.631 429 A CB -0.824 18.238 19.000 0.104 0.000 0.814 429 A HN 0.417 nan 8.150 nan 0.000 0.446 430 L N -1.777 119.473 121.223 0.044 0.000 2.209 430 L HA 0.161 4.501 4.340 0.001 0.000 0.207 430 L C 2.038 178.924 176.870 0.028 0.000 1.094 430 L CA 0.443 55.308 54.840 0.041 0.000 0.790 430 L CB -1.195 40.896 42.059 0.053 0.000 0.932 430 L HN 0.632 nan 8.230 nan 0.000 0.447 431 G N 0.822 109.634 108.800 0.019 0.000 2.611 431 G HA2 -0.345 3.615 3.960 0.001 0.000 0.301 431 G HA3 -0.345 3.615 3.960 0.001 0.000 0.301 431 G C 0.633 175.544 174.900 0.018 0.000 1.233 431 G CA 0.474 45.581 45.100 0.011 0.000 0.993 431 G HN 0.321 nan 8.290 nan 0.000 0.553 432 E N 0.662 120.872 120.200 0.016 0.000 2.474 432 E HA 0.235 4.586 4.350 0.001 0.000 0.195 432 E C 2.674 179.290 176.600 0.027 0.000 1.039 432 E CA 0.655 57.067 56.400 0.020 0.000 0.881 432 E CB 0.233 29.942 29.700 0.015 0.000 0.970 432 E HN 0.382 nan 8.360 nan 0.000 0.486 433 V N 0.685 120.617 119.914 0.031 0.000 2.252 433 V HA -0.283 3.838 4.120 0.001 0.000 0.249 433 V C 2.468 178.588 176.094 0.042 0.000 1.056 433 V CA 1.624 63.947 62.300 0.039 0.000 1.022 433 V CB -0.902 30.945 31.823 0.042 0.000 0.641 433 V HN 0.097 nan 8.190 nan 0.000 0.445 434 V N -0.062 119.877 119.914 0.043 0.000 2.252 434 V HA -0.259 3.862 4.120 0.001 0.000 0.249 434 V C 2.526 178.644 176.094 0.040 0.000 1.056 434 V CA 2.205 64.532 62.300 0.045 0.000 1.022 434 V CB -0.657 31.197 31.823 0.052 0.000 0.641 434 V HN 0.578 nan 8.190 nan 0.000 0.445 435 E N -0.176 120.046 120.200 0.037 0.000 2.435 435 E HA -0.010 4.340 4.350 0.001 0.000 0.195 435 E C 0.972 177.590 176.600 0.030 0.000 1.029 435 E CA 0.112 56.531 56.400 0.032 0.000 0.865 435 E CB -0.301 29.417 29.700 0.030 0.000 0.833 435 E HN 0.716 nan 8.360 nan 0.000 0.510 436 N N 1.541 120.261 118.700 0.033 0.000 2.546 436 N HA 0.021 4.761 4.740 0.001 0.000 0.238 436 N C 1.078 176.614 175.510 0.044 0.000 0.984 436 N CA -0.095 52.976 53.050 0.035 0.000 0.935 436 N CB 0.728 39.236 38.487 0.035 0.000 1.122 436 N HN -0.021 nan 8.380 nan 0.000 0.510 437 E N 1.999 122.221 120.200 0.037 0.000 2.130 437 E HA -0.282 4.069 4.350 0.001 0.000 0.196 437 E C 0.297 176.933 176.600 0.061 0.000 0.998 437 E CA 1.328 57.749 56.400 0.035 0.000 0.806 437 E CB -0.018 29.693 29.700 0.019 0.000 0.738 437 E HN 0.547 nan 8.360 nan 0.000 0.459 438 D N 0.768 121.214 120.400 0.077 0.000 2.182 438 D HA -0.111 4.530 4.640 0.001 0.000 0.201 438 D C 2.008 178.434 176.300 0.210 0.000 0.986 438 D CA 1.010 55.089 54.000 0.131 0.000 0.847 438 D CB -0.044 40.815 40.800 0.099 0.000 0.942 438 D HN 0.307 nan 8.370 nan 0.000 0.467 439 L N 0.256 121.563 121.223 0.140 0.000 2.145 439 L HA -0.034 4.307 4.340 0.001 0.000 0.201 439 L C 2.510 179.475 176.870 0.157 0.000 1.075 439 L CA 0.855 55.782 54.840 0.146 0.000 0.773 439 L CB -0.529 41.575 42.059 0.074 0.000 0.936 439 L HN 0.017 nan 8.230 nan 0.000 0.451 440 S N 0.300 116.059 115.700 0.097 0.000 2.400 440 S HA -0.205 4.266 4.470 0.001 0.000 0.232 440 S C 2.007 176.638 174.600 0.051 0.000 1.025 440 S CA 0.941 59.182 58.200 0.068 0.000 0.993 440 S CB -0.418 62.807 63.200 0.040 0.000 0.808 440 S HN 0.350 nan 8.310 nan 0.000 0.478 441 R N -0.944 119.574 120.500 0.031 0.000 2.316 441 R HA 0.192 4.533 4.340 0.001 0.000 0.202 441 R C 0.981 177.175 176.300 -0.177 0.000 1.029 441 R CA 0.734 56.786 56.100 -0.081 0.000 1.018 441 R CB -0.190 30.026 30.300 -0.140 0.000 0.888 441 R HN 0.491 nan 8.270 nan 0.000 0.471 442 F N -0.771 119.181 119.950 0.004 0.000 2.480 442 F HA 0.168 4.695 4.527 0.001 0.000 0.280 442 F C 1.940 177.745 175.800 0.007 0.000 1.002 442 F CA 0.272 58.275 58.000 0.004 0.000 1.325 442 F CB 0.033 39.035 39.000 0.003 0.000 1.134 442 F HN -0.194 nan 8.300 nan 0.000 0.646 443 I N -0.348 120.352 120.570 0.217 0.000 2.406 443 I HA -0.104 4.066 4.170 0.001 0.000 0.249 443 I C 0.515 176.680 176.117 0.081 0.000 1.122 443 I CA 0.813 62.188 61.300 0.126 0.000 1.431 443 I CB -0.063 37.995 38.000 0.097 0.000 1.087 443 I HN -0.090 nan 8.210 nan 0.000 0.424 444 L N 0.000 121.261 121.223 0.064 0.000 2.949 444 L HA 0.000 4.341 4.340 0.001 0.000 0.249 444 L CA 0.000 54.863 54.840 0.039 0.000 0.813 444 L CB 0.000 42.078 42.059 0.032 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502