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 3gqm_1_B DATA FIRST_RESID 14 DATA SEQUENCE HRVTLRKATL ASLMQSLSGE SSNRVMWNDR YDTLLIARDP REIKNAIEKS DATA SEQUENCE VTDFGGLENY KELTGGADPF ALMTPVCGLS ANNIFKLMTE KDVPIDPTSI DATA SEQUENCE EYLENTSFAE HVNTLDSHKN YVVIVNDGRL GHKFLIDLPA LXXXPRTAYI DATA SEQUENCE IQSDLGGGAL PAVRVEDWIS RRGSDPVSLD ELNQLLSKDF SKMPDDVQTR DATA SEQUENCE LLASILQIDK DPHKVDIKKL HLDGKLRFAS HEYDFRQFQR NAQYVAGL 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 14 H HA 0.000 nan 4.556 nan 0.000 0.296 14 H C 0.000 175.358 175.328 0.050 0.000 0.993 14 H CA 0.000 56.072 56.048 0.039 0.000 1.023 14 H CB 0.000 29.789 29.762 0.045 0.000 1.292 15 R N 0.607 121.056 120.500 -0.085 0.000 2.092 15 R HA -0.014 4.323 4.340 -0.006 0.000 0.231 15 R C 1.116 177.300 176.300 -0.194 0.000 1.119 15 R CA 1.703 57.687 56.100 -0.193 0.000 0.970 15 R CB -0.146 30.015 30.300 -0.232 0.000 0.864 15 R HN 0.178 nan 8.270 nan 0.000 0.440 16 V N 0.529 120.385 119.914 -0.097 0.000 2.295 16 V HA -0.244 3.872 4.120 -0.006 0.000 0.246 16 V C 2.113 178.171 176.094 -0.060 0.000 1.049 16 V CA 2.368 64.629 62.300 -0.065 0.000 1.024 16 V CB -0.488 31.344 31.823 0.014 0.000 0.648 16 V HN 0.494 nan 8.190 nan 0.000 0.447 17 T N 0.311 114.841 114.554 -0.040 0.000 2.737 17 T HA -0.158 4.189 4.350 -0.006 0.000 0.265 17 T C 1.883 176.562 174.700 -0.035 0.000 1.038 17 T CA 1.576 63.670 62.100 -0.010 0.000 1.144 17 T CB -0.343 68.571 68.868 0.078 0.000 0.866 17 T HN 0.257 nan 8.240 nan 0.000 0.434 18 L N 1.614 122.755 121.223 -0.137 0.000 2.046 18 L HA 0.030 4.366 4.340 -0.006 0.000 0.208 18 L C 2.514 179.475 176.870 0.152 0.000 1.077 18 L CA 1.690 56.502 54.840 -0.046 0.000 0.747 18 L CB -0.721 41.285 42.059 -0.087 0.000 0.896 18 L HN 0.104 nan 8.230 nan 0.000 0.432 19 R N -0.201 120.448 120.500 0.249 0.000 2.080 19 R HA -0.258 4.079 4.340 -0.006 0.000 0.236 19 R C 2.459 178.838 176.300 0.132 0.000 1.137 19 R CA 2.172 58.464 56.100 0.320 0.000 0.943 19 R CB -0.342 30.026 30.300 0.113 0.000 0.846 19 R HN 0.406 nan 8.270 nan 0.000 0.431 20 K N -0.144 120.270 120.400 0.022 0.000 2.032 20 K HA -0.149 4.167 4.320 -0.006 0.000 0.209 20 K C 1.958 178.566 176.600 0.014 0.000 1.048 20 K CA 1.674 57.958 56.287 -0.004 0.000 0.927 20 K CB -0.246 32.233 32.500 -0.035 0.000 0.712 20 K HN 0.299 nan 8.250 nan 0.000 0.441 21 A N 0.372 123.200 122.820 0.013 0.000 1.933 21 A HA -0.128 4.189 4.320 -0.006 0.000 0.218 21 A C 2.162 179.733 177.584 -0.023 0.000 1.175 21 A CA 2.118 54.156 52.037 0.001 0.000 0.628 21 A CB -0.949 18.055 19.000 0.007 0.000 0.814 21 A HN 0.472 nan 8.150 nan 0.000 0.444 22 T N 0.489 115.017 114.554 -0.044 0.000 2.708 22 T HA -0.082 4.264 4.350 -0.006 0.000 0.266 22 T C 1.829 176.480 174.700 -0.082 0.000 1.037 22 T CA 1.417 63.435 62.100 -0.138 0.000 1.146 22 T CB -0.376 68.313 68.868 -0.298 0.000 0.865 22 T HN 0.367 nan 8.240 nan 0.000 0.435 23 L N 0.745 121.980 121.223 0.021 0.000 1.989 23 L HA -0.133 4.204 4.340 -0.006 0.000 0.211 23 L C 3.092 179.998 176.870 0.060 0.000 1.071 23 L CA 1.421 56.317 54.840 0.093 0.000 0.749 23 L CB -0.737 41.405 42.059 0.139 0.000 0.890 23 L HN 0.255 nan 8.230 nan 0.000 0.431 24 A N -0.953 121.889 122.820 0.036 0.000 1.908 24 A HA -0.259 4.057 4.320 -0.006 0.000 0.218 24 A C 2.539 180.132 177.584 0.016 0.000 1.181 24 A CA 2.180 54.234 52.037 0.029 0.000 0.627 24 A CB -0.752 18.258 19.000 0.016 0.000 0.818 24 A HN 0.409 nan 8.150 nan 0.000 0.445 25 S N -0.753 114.942 115.700 -0.008 0.000 2.356 25 S HA -0.157 4.309 4.470 -0.006 0.000 0.223 25 S C 1.963 176.546 174.600 -0.028 0.000 1.032 25 S CA 1.551 59.736 58.200 -0.026 0.000 1.005 25 S CB -0.513 62.655 63.200 -0.053 0.000 0.867 25 S HN 0.537 nan 8.310 nan 0.000 0.449 26 L N 1.796 123.000 121.223 -0.032 0.000 1.970 26 L HA -0.087 4.249 4.340 -0.006 0.000 0.212 26 L C 2.390 179.265 176.870 0.008 0.000 1.071 26 L CA 2.170 56.992 54.840 -0.030 0.000 0.751 26 L CB -0.689 41.362 42.059 -0.013 0.000 0.889 26 L HN 0.298 nan 8.230 nan 0.000 0.432 27 M N -0.808 118.827 119.600 0.059 0.000 2.106 27 M HA -0.273 4.203 4.480 -0.006 0.000 0.259 27 M C 2.318 178.663 176.300 0.075 0.000 1.068 27 M CA 1.792 57.154 55.300 0.103 0.000 1.100 27 M CB -1.411 31.264 32.600 0.125 0.000 1.351 27 M HN 0.469 nan 8.290 nan 0.000 0.404 28 Q N -0.200 119.626 119.800 0.043 0.000 2.124 28 Q HA -0.141 4.195 4.340 -0.006 0.000 0.202 28 Q C 2.086 178.097 176.000 0.018 0.000 0.977 28 Q CA 1.995 57.816 55.803 0.030 0.000 0.850 28 Q CB -0.286 28.460 28.738 0.014 0.000 0.901 28 Q HN 0.690 nan 8.270 nan 0.000 0.429 29 S N 0.069 115.768 115.700 -0.002 0.000 2.474 29 S HA -0.070 4.396 4.470 -0.006 0.000 0.235 29 S C 1.625 176.215 174.600 -0.017 0.000 0.997 29 S CA 0.504 58.688 58.200 -0.026 0.000 0.949 29 S CB -0.012 63.151 63.200 -0.061 0.000 0.766 29 S HN 0.174 nan 8.310 nan 0.000 0.517 30 L N 2.767 124.000 121.223 0.017 0.000 2.552 30 L HA 0.208 4.544 4.340 -0.006 0.000 0.227 30 L C 2.430 179.348 176.870 0.080 0.000 1.146 30 L CA 0.986 55.855 54.840 0.048 0.000 0.858 30 L CB -1.010 41.135 42.059 0.143 0.000 0.969 30 L HN 0.640 nan 8.230 nan 0.000 0.451 31 S N -2.002 113.732 115.700 0.058 0.000 2.607 31 S HA 0.136 4.602 4.470 -0.006 0.000 0.224 31 S C 1.104 175.723 174.600 0.032 0.000 0.969 31 S CA 0.010 58.242 58.200 0.052 0.000 0.927 31 S CB -0.442 62.783 63.200 0.041 0.000 0.772 31 S HN 0.294 nan 8.310 nan 0.000 0.533 32 G N 0.714 109.523 108.800 0.015 0.000 2.338 32 G HA2 0.401 4.357 3.960 -0.006 0.000 0.298 32 G HA3 0.401 4.357 3.960 -0.006 0.000 0.298 32 G C 0.260 175.162 174.900 0.002 0.000 1.140 32 G CA -0.580 44.519 45.100 -0.002 0.000 0.860 32 G HN 0.332 nan 8.290 nan 0.000 0.470 33 E N 1.780 121.984 120.200 0.008 0.000 2.023 33 E HA -0.192 4.155 4.350 -0.006 0.000 0.196 33 E C 2.345 178.948 176.600 0.005 0.000 1.003 33 E CA 1.850 58.263 56.400 0.021 0.000 0.809 33 E CB 0.032 29.747 29.700 0.024 0.000 0.755 33 E HN 0.483 nan 8.360 nan 0.000 0.449 34 S N 0.189 115.877 115.700 -0.019 0.000 2.368 34 S HA -0.113 4.353 4.470 -0.006 0.000 0.224 34 S C 2.201 176.757 174.600 -0.073 0.000 1.029 34 S CA 1.023 59.200 58.200 -0.039 0.000 0.988 34 S CB -0.218 62.950 63.200 -0.053 0.000 0.838 34 S HN 0.178 nan 8.310 nan 0.000 0.462 35 S N 2.040 117.685 115.700 -0.091 0.000 2.359 35 S HA -0.147 4.319 4.470 -0.006 0.000 0.224 35 S C 1.945 176.455 174.600 -0.149 0.000 1.035 35 S CA 1.035 59.155 58.200 -0.133 0.000 1.018 35 S CB -0.617 62.511 63.200 -0.119 0.000 0.876 35 S HN 0.551 nan 8.310 nan 0.000 0.448 36 N N 1.153 119.806 118.700 -0.077 0.000 2.069 36 N HA -0.133 4.604 4.740 -0.006 0.000 0.191 36 N C 1.748 177.243 175.510 -0.024 0.000 1.031 36 N CA 1.176 54.206 53.050 -0.033 0.000 0.852 36 N CB -0.084 38.461 38.487 0.096 0.000 1.018 36 N HN 0.381 nan 8.380 nan 0.000 0.423 37 R N 0.018 120.519 120.500 0.000 0.000 2.153 37 R HA 0.038 4.375 4.340 -0.006 0.000 0.218 37 R C 2.196 178.491 176.300 -0.010 0.000 1.072 37 R CA 0.460 56.576 56.100 0.026 0.000 0.990 37 R CB -0.015 30.301 30.300 0.027 0.000 0.889 37 R HN 0.110 nan 8.270 nan 0.000 0.452 38 V N 1.000 120.877 119.914 -0.062 0.000 2.488 38 V HA -0.194 3.923 4.120 -0.006 0.000 0.246 38 V C 2.159 178.184 176.094 -0.115 0.000 1.046 38 V CA 1.283 63.544 62.300 -0.065 0.000 1.053 38 V CB -0.210 31.568 31.823 -0.075 0.000 0.679 38 V HN 0.202 nan 8.190 nan 0.000 0.458 39 M N -0.699 118.738 119.600 -0.272 0.000 2.099 39 M HA -0.080 4.396 4.480 -0.006 0.000 0.262 39 M C 0.862 176.947 176.300 -0.359 0.000 1.067 39 M CA 1.673 56.645 55.300 -0.546 0.000 1.124 39 M CB -0.217 31.712 32.600 -1.119 0.000 1.353 39 M HN 0.413 nan 8.290 nan 0.000 0.410 40 W N 0.985 122.318 121.300 0.056 0.000 1.899 40 W HA 0.339 4.994 4.660 -0.007 0.000 0.325 40 W C -0.254 176.288 176.519 0.037 0.000 0.737 40 W CA -1.099 56.283 57.345 0.061 0.000 2.332 40 W CB -0.256 29.235 29.460 0.051 0.000 2.200 40 W HN 0.152 nan 8.180 nan 0.000 0.530 41 N N 1.026 119.845 118.700 0.198 0.000 2.404 41 N HA 0.137 4.873 4.740 -0.006 0.000 0.297 41 N C 0.401 175.898 175.510 -0.023 0.000 1.163 41 N CA -0.383 52.708 53.050 0.068 0.000 0.864 41 N CB 1.304 39.801 38.487 0.017 0.000 1.247 41 N HN 0.054 nan 8.380 nan 0.000 0.510 42 D N -0.186 120.101 120.400 -0.187 0.000 2.388 42 D HA 0.032 4.668 4.640 -0.006 0.000 0.221 42 D C -0.250 175.511 176.300 -0.898 0.000 1.133 42 D CA -0.194 53.452 54.000 -0.591 0.000 0.831 42 D CB -0.237 40.380 40.800 -0.306 0.000 0.962 42 D HN 0.510 nan 8.370 nan 0.000 0.502 43 R N 0.371 120.578 120.500 -0.488 0.000 2.196 43 R HA 0.207 4.543 4.340 -0.006 0.000 0.340 43 R C -0.673 175.484 176.300 -0.238 0.000 1.043 43 R CA -0.473 55.419 56.100 -0.347 0.000 0.883 43 R CB 0.200 30.419 30.300 -0.136 0.000 1.078 43 R HN -0.107 nan 8.270 nan 0.000 0.462 44 Y N 1.692 122.016 120.300 0.040 0.000 2.481 44 Y HA -0.002 4.542 4.550 -0.010 0.000 0.258 44 Y C 1.560 177.483 175.900 0.038 0.000 1.103 44 Y CA 0.054 58.179 58.100 0.043 0.000 1.287 44 Y CB 0.191 38.673 38.460 0.038 0.000 1.108 44 Y HN 0.730 nan 8.280 nan 0.000 0.529 45 D N -0.746 119.743 120.400 0.147 0.000 2.363 45 D HA -0.037 4.599 4.640 -0.006 0.000 0.226 45 D C 0.421 176.766 176.300 0.075 0.000 1.020 45 D CA 0.583 54.643 54.000 0.100 0.000 0.892 45 D CB 0.070 40.911 40.800 0.068 0.000 0.900 45 D HN 0.137 nan 8.370 nan 0.000 0.531 46 T N 0.015 114.614 114.554 0.074 0.000 2.908 46 T HA 0.422 4.768 4.350 -0.006 0.000 0.290 46 T C -0.183 174.558 174.700 0.068 0.000 1.034 46 T CA -0.809 61.324 62.100 0.055 0.000 1.010 46 T CB 1.115 70.004 68.868 0.034 0.000 1.068 46 T HN 0.007 nan 8.240 nan 0.000 0.481 47 L N 5.132 126.386 121.223 0.051 0.000 2.640 47 L HA 0.022 4.358 4.340 -0.006 0.000 0.280 47 L C 2.001 178.907 176.870 0.059 0.000 1.229 47 L CA 0.034 54.903 54.840 0.049 0.000 0.919 47 L CB 0.218 42.290 42.059 0.022 0.000 1.168 47 L HN 0.762 nan 8.230 nan 0.000 0.496 48 L N 5.242 126.511 121.223 0.077 0.000 2.021 48 L HA -0.258 4.078 4.340 -0.006 0.000 0.215 48 L C 2.248 179.167 176.870 0.081 0.000 1.074 48 L CA 2.042 56.931 54.840 0.082 0.000 0.760 48 L CB -0.089 42.022 42.059 0.087 0.000 0.889 48 L HN 0.790 nan 8.230 nan 0.000 0.433 49 I N -2.879 117.740 120.570 0.081 0.000 3.176 49 I HA -0.030 4.137 4.170 -0.006 0.000 0.275 49 I C 1.928 178.098 176.117 0.087 0.000 1.298 49 I CA 1.064 62.440 61.300 0.127 0.000 1.445 49 I CB -0.545 37.459 38.000 0.007 0.000 1.075 49 I HN 0.177 nan 8.210 nan 0.000 0.482 50 A N 1.108 123.956 122.820 0.047 0.000 2.251 50 A HA 0.233 4.550 4.320 -0.006 0.000 0.209 50 A C 1.121 178.737 177.584 0.053 0.000 1.187 50 A CA -0.289 51.768 52.037 0.034 0.000 0.823 50 A CB -0.299 18.709 19.000 0.014 0.000 0.846 50 A HN 0.410 nan 8.150 nan 0.000 0.486 51 R N 1.060 121.600 120.500 0.066 0.000 2.491 51 R HA 0.215 4.551 4.340 -0.006 0.000 0.283 51 R C -0.982 175.350 176.300 0.054 0.000 1.072 51 R CA -0.168 55.960 56.100 0.047 0.000 1.048 51 R CB 0.522 30.844 30.300 0.036 0.000 0.983 51 R HN 0.196 nan 8.270 nan 0.000 0.450 52 D N 4.258 124.679 120.400 0.036 0.000 2.381 52 D HA 0.165 4.802 4.640 -0.006 0.000 0.235 52 D C -1.720 174.592 176.300 0.020 0.000 1.068 52 D CA -2.411 51.610 54.000 0.034 0.000 0.832 52 D CB 1.778 42.597 40.800 0.032 0.000 1.101 52 D HN 0.214 nan 8.370 nan 0.000 0.515 53 P HA -0.110 nan 4.420 nan 0.000 0.222 53 P C 1.197 178.507 177.300 0.015 0.000 1.147 53 P CA 0.415 63.519 63.100 0.005 0.000 0.790 53 P CB 0.639 32.332 31.700 -0.011 0.000 0.780 54 R N 1.230 121.740 120.500 0.017 0.000 2.073 54 R HA -0.067 4.269 4.340 -0.006 0.000 0.229 54 R C 2.297 178.612 176.300 0.024 0.000 1.120 54 R CA 1.465 57.578 56.100 0.021 0.000 0.967 54 R CB -1.480 28.831 30.300 0.018 0.000 0.862 54 R HN 0.145 nan 8.270 nan 0.000 0.436 55 E N 0.127 120.339 120.200 0.020 0.000 2.077 55 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 55 E C 1.933 178.542 176.600 0.014 0.000 0.989 55 E CA 1.497 57.907 56.400 0.017 0.000 0.800 55 E CB -0.120 29.588 29.700 0.015 0.000 0.746 55 E HN 0.389 nan 8.360 nan 0.000 0.452 56 I N 0.750 121.327 120.570 0.012 0.000 2.142 56 I HA -0.276 3.890 4.170 -0.006 0.000 0.240 56 I C 2.715 178.835 176.117 0.005 0.000 1.078 56 I CA 1.347 62.648 61.300 0.003 0.000 1.343 56 I CB -0.292 37.709 38.000 0.003 0.000 1.046 56 I HN 0.060 nan 8.210 nan 0.000 0.405 57 K N 1.415 121.835 120.400 0.032 0.000 2.032 57 K HA -0.201 4.116 4.320 -0.006 0.000 0.209 57 K C 1.846 178.495 176.600 0.083 0.000 1.048 57 K CA 1.739 58.073 56.287 0.078 0.000 0.927 57 K CB -0.215 32.342 32.500 0.095 0.000 0.712 57 K HN 0.195 nan 8.250 nan 0.000 0.441 58 N N 0.378 119.112 118.700 0.056 0.000 2.149 58 N HA -0.148 4.589 4.740 -0.006 0.000 0.188 58 N C 1.612 177.142 175.510 0.032 0.000 1.019 58 N CA 1.452 54.533 53.050 0.051 0.000 0.857 58 N CB -0.531 37.977 38.487 0.036 0.000 0.997 58 N HN 0.359 nan 8.380 nan 0.000 0.426 59 A N 1.128 123.954 122.820 0.009 0.000 1.902 59 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 59 A C 2.342 179.896 177.584 -0.050 0.000 1.181 59 A CA 0.987 53.019 52.037 -0.010 0.000 0.623 59 A CB -0.682 18.310 19.000 -0.015 0.000 0.818 59 A HN 0.228 nan 8.150 nan 0.000 0.443 60 I N -0.454 120.051 120.570 -0.109 0.000 2.179 60 I HA -0.279 3.887 4.170 -0.006 0.000 0.242 60 I C 2.494 178.462 176.117 -0.248 0.000 1.088 60 I CA 1.743 62.861 61.300 -0.303 0.000 1.357 60 I CB -0.472 37.184 38.000 -0.574 0.000 1.051 60 I HN 0.409 nan 8.210 nan 0.000 0.409 61 E N 0.695 120.902 120.200 0.012 0.000 2.085 61 E HA -0.295 4.051 4.350 -0.006 0.000 0.194 61 E C 2.160 178.810 176.600 0.084 0.000 0.994 61 E CA 1.341 57.848 56.400 0.179 0.000 0.801 61 E CB -0.110 29.709 29.700 0.198 0.000 0.743 61 E HN 0.367 nan 8.360 nan 0.000 0.453 62 K N 0.654 121.083 120.400 0.048 0.000 2.057 62 K HA -0.157 4.160 4.320 -0.006 0.000 0.206 62 K C 2.374 179.018 176.600 0.073 0.000 1.050 62 K CA 1.443 57.763 56.287 0.054 0.000 0.935 62 K CB -0.154 32.371 32.500 0.041 0.000 0.715 62 K HN -0.016 nan 8.250 nan 0.000 0.439 63 S N 0.097 115.824 115.700 0.046 0.000 2.359 63 S HA -0.136 4.331 4.470 -0.006 0.000 0.224 63 S C 1.955 176.685 174.600 0.217 0.000 1.035 63 S CA 1.590 59.866 58.200 0.127 0.000 1.018 63 S CB -0.353 62.867 63.200 0.033 0.000 0.876 63 S HN 0.228 nan 8.310 nan 0.000 0.448 64 V N 1.413 121.327 119.914 0.000 0.000 2.332 64 V HA -0.157 3.959 4.120 -0.006 0.000 0.248 64 V C 2.709 178.925 176.094 0.203 0.000 1.055 64 V CA 2.372 64.687 62.300 0.025 0.000 1.038 64 V CB -1.353 30.434 31.823 -0.060 0.000 0.651 64 V HN 0.602 nan 8.190 nan 0.000 0.450 65 T N -0.542 114.105 114.554 0.157 0.000 2.746 65 T HA -0.203 4.143 4.350 -0.006 0.000 0.267 65 T C 1.628 176.417 174.700 0.148 0.000 1.039 65 T CA 1.660 63.843 62.100 0.137 0.000 1.142 65 T CB -0.428 68.497 68.868 0.096 0.000 0.866 65 T HN 0.462 nan 8.240 nan 0.000 0.444 66 D N 0.594 121.092 120.400 0.163 0.000 2.190 66 D HA -0.060 4.576 4.640 -0.006 0.000 0.200 66 D C 1.402 177.723 176.300 0.034 0.000 0.992 66 D CA 0.905 54.957 54.000 0.087 0.000 0.854 66 D CB -0.373 40.471 40.800 0.074 0.000 0.936 66 D HN 0.391 nan 8.370 nan 0.000 0.462 67 F N -0.437 119.568 119.950 0.091 0.000 2.811 67 F HA 0.211 4.733 4.527 -0.008 0.000 0.301 67 F C 1.925 177.771 175.800 0.077 0.000 1.151 67 F CA 0.649 58.709 58.000 0.100 0.000 1.412 67 F CB 0.215 39.326 39.000 0.185 0.000 1.113 67 F HN 0.042 nan 8.300 nan 0.000 0.579 68 G N -0.028 108.893 108.800 0.200 0.000 2.132 68 G HA2 0.120 4.077 3.960 -0.006 0.000 0.234 68 G HA3 0.120 4.077 3.960 -0.006 0.000 0.234 68 G C 0.533 175.524 174.900 0.151 0.000 0.989 68 G CA -0.056 45.126 45.100 0.136 0.000 0.676 68 G HN 1.119 nan 8.290 nan 0.000 0.522 69 G N -2.163 106.752 108.800 0.192 0.000 2.423 69 G HA2 0.239 4.196 3.960 -0.006 0.000 0.684 69 G HA3 0.239 4.196 3.960 -0.006 0.000 0.684 69 G C 0.409 175.411 174.900 0.170 0.000 1.309 69 G CA 0.011 45.203 45.100 0.153 0.000 0.950 69 G HN 1.472 nan 8.290 nan 0.000 0.587 70 L N 0.055 121.357 121.223 0.133 0.000 2.131 70 L HA 0.137 4.473 4.340 -0.006 0.000 0.210 70 L C 2.494 179.450 176.870 0.145 0.000 1.092 70 L CA 3.098 58.016 54.840 0.131 0.000 0.759 70 L CB -0.365 41.767 42.059 0.121 0.000 0.903 70 L HN 0.780 nan 8.230 nan 0.000 0.435 71 E N -0.187 120.083 120.200 0.116 0.000 2.072 71 E HA -0.178 4.168 4.350 -0.006 0.000 0.191 71 E C 1.994 178.657 176.600 0.105 0.000 0.985 71 E CA 1.646 58.102 56.400 0.095 0.000 0.801 71 E CB -0.207 29.536 29.700 0.073 0.000 0.750 71 E HN 0.630 nan 8.360 nan 0.000 0.452 72 N N -1.274 117.509 118.700 0.139 0.000 2.142 72 N HA -0.183 4.553 4.740 -0.006 0.000 0.186 72 N C 1.613 177.219 175.510 0.160 0.000 1.023 72 N CA 0.915 54.065 53.050 0.165 0.000 0.852 72 N CB -0.235 38.389 38.487 0.228 0.000 0.998 72 N HN 0.186 nan 8.380 nan 0.000 0.424 73 Y N 2.208 122.501 120.300 -0.013 0.000 2.128 73 Y HA -0.219 4.327 4.550 -0.007 0.000 0.284 73 Y C 1.996 177.759 175.900 -0.230 0.000 1.154 73 Y CA 1.611 59.505 58.100 -0.344 0.000 1.149 73 Y CB 0.078 38.281 38.460 -0.429 0.000 0.976 73 Y HN -0.094 nan 8.280 nan 0.000 0.505 74 K N -0.292 120.146 120.400 0.062 0.000 2.057 74 K HA -0.207 4.109 4.320 -0.006 0.000 0.206 74 K C 2.016 178.586 176.600 -0.050 0.000 1.050 74 K CA 1.580 57.874 56.287 0.012 0.000 0.935 74 K CB -0.192 32.351 32.500 0.072 0.000 0.715 74 K HN 0.201 nan 8.250 nan 0.000 0.439 75 E N 1.077 121.269 120.200 -0.014 0.000 2.110 75 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 75 E C 1.502 178.083 176.600 -0.032 0.000 0.988 75 E CA 0.992 57.388 56.400 -0.006 0.000 0.804 75 E CB 0.040 29.758 29.700 0.029 0.000 0.745 75 E HN 0.185 nan 8.360 nan 0.000 0.458 76 L N -0.263 120.923 121.223 -0.062 0.000 2.558 76 L HA 0.081 4.417 4.340 -0.006 0.000 0.225 76 L C 1.133 177.909 176.870 -0.156 0.000 1.128 76 L CA 1.313 56.119 54.840 -0.057 0.000 0.868 76 L CB -0.085 42.025 42.059 0.085 0.000 1.006 76 L HN 0.250 nan 8.230 nan 0.000 0.454 77 T N -5.051 109.347 114.554 -0.260 0.000 3.393 77 T HA 0.399 4.745 4.350 -0.006 0.000 0.298 77 T C 1.086 175.694 174.700 -0.153 0.000 1.004 77 T CA 0.297 62.234 62.100 -0.272 0.000 0.956 77 T CB 0.915 69.460 68.868 -0.537 0.000 1.182 77 T HN 0.310 nan 8.240 nan 0.000 0.497 78 G N 0.557 109.299 108.800 -0.097 0.000 2.225 78 G HA2 0.099 4.056 3.960 -0.006 0.000 0.254 78 G HA3 0.099 4.056 3.960 -0.006 0.000 0.254 78 G C 1.073 175.954 174.900 -0.030 0.000 0.988 78 G CA 0.394 45.463 45.100 -0.051 0.000 0.625 78 G HN 1.927 nan 8.290 nan 0.000 0.527 79 G N -1.207 107.575 108.800 -0.031 0.000 2.205 79 G HA2 0.350 4.307 3.960 -0.006 0.000 0.180 79 G HA3 0.350 4.307 3.960 -0.006 0.000 0.180 79 G C 0.645 175.564 174.900 0.032 0.000 1.004 79 G CA 1.035 46.139 45.100 0.006 0.000 0.670 79 G HN 2.213 nan 8.290 nan 0.000 0.496 80 A N 0.444 123.284 122.820 0.032 0.000 2.440 80 A HA 0.509 4.826 4.320 -0.006 0.000 0.251 80 A C 0.165 177.819 177.584 0.117 0.000 1.089 80 A CA 0.463 52.538 52.037 0.062 0.000 0.779 80 A CB 0.458 19.488 19.000 0.051 0.000 1.022 80 A HN 0.305 nan 8.150 nan 0.000 0.492 81 D N 3.202 123.651 120.400 0.081 0.000 2.313 81 D HA 0.277 4.913 4.640 -0.006 0.000 0.239 81 D C -1.542 174.759 176.300 0.001 0.000 1.142 81 D CA -1.737 52.308 54.000 0.074 0.000 0.847 81 D CB 1.355 42.214 40.800 0.098 0.000 1.082 81 D HN 0.256 nan 8.370 nan 0.000 0.480 82 P HA -0.016 nan 4.420 nan 0.000 0.236 82 P C 1.092 178.164 177.300 -0.379 0.000 1.177 82 P CA 0.296 63.194 63.100 -0.336 0.000 0.773 82 P CB 0.055 31.315 31.700 -0.733 0.000 0.878 83 F N 0.830 120.724 119.950 -0.095 0.000 2.615 83 F HA 0.196 4.720 4.527 -0.004 0.000 0.297 83 F C 1.715 177.503 175.800 -0.020 0.000 1.124 83 F CA -0.208 57.758 58.000 -0.056 0.000 1.451 83 F CB -1.044 37.921 39.000 -0.060 0.000 1.103 83 F HN -0.144 nan 8.300 nan 0.000 0.569 84 A N 1.188 124.085 122.820 0.128 0.000 2.498 84 A HA 0.259 4.575 4.320 -0.006 0.000 0.239 84 A C 0.309 177.943 177.584 0.084 0.000 1.068 84 A CA -0.460 51.633 52.037 0.093 0.000 0.766 84 A CB -0.198 18.842 19.000 0.067 0.000 1.003 84 A HN 0.256 nan 8.150 nan 0.000 0.497 85 L N 2.937 124.212 121.223 0.086 0.000 2.525 85 L HA 0.092 4.428 4.340 -0.006 0.000 0.278 85 L C 0.834 177.765 176.870 0.101 0.000 1.218 85 L CA 0.295 55.196 54.840 0.102 0.000 0.878 85 L CB -0.072 42.046 42.059 0.098 0.000 1.127 85 L HN 0.781 nan 8.230 nan 0.000 0.492 86 M N 1.194 120.878 119.600 0.140 0.000 2.478 86 M HA 0.488 4.964 4.480 -0.006 0.000 0.327 86 M C -0.299 176.024 176.300 0.037 0.000 1.187 86 M CA -0.347 55.003 55.300 0.082 0.000 1.022 86 M CB 1.690 34.333 32.600 0.071 0.000 1.629 86 M HN 0.398 nan 8.290 nan 0.000 0.461 87 T N 3.048 117.551 114.554 -0.085 0.000 2.815 87 T HA 0.584 4.930 4.350 -0.006 0.000 0.289 87 T C -2.530 171.958 174.700 -0.353 0.000 1.000 87 T CA -1.323 60.651 62.100 -0.209 0.000 0.958 87 T CB 1.195 70.018 68.868 -0.075 0.000 0.944 87 T HN 0.641 nan 8.240 nan 0.000 0.442 88 P HA 0.328 nan 4.420 nan 0.000 0.276 88 P C 0.136 177.243 177.300 -0.321 0.000 1.244 88 P CA -0.505 62.249 63.100 -0.576 0.000 0.801 88 P CB 0.659 31.753 31.700 -1.011 0.000 1.006 89 V N -0.195 119.606 119.914 -0.188 0.000 3.264 89 V HA 0.030 4.146 4.120 -0.006 0.000 0.304 89 V C 2.086 178.127 176.094 -0.089 0.000 1.086 89 V CA 0.129 62.368 62.300 -0.102 0.000 1.090 89 V CB -0.488 31.305 31.823 -0.050 0.000 1.112 89 V HN 0.946 nan 8.190 nan 0.000 0.472 90 C N 1.138 120.425 119.300 -0.021 0.000 2.376 90 C HA -0.058 4.399 4.460 -0.006 0.000 0.275 90 C C 2.745 177.703 174.990 -0.053 0.000 1.200 90 C CA 1.379 60.393 59.018 -0.007 0.000 1.756 90 C CB -2.158 25.651 27.740 0.115 0.000 2.050 90 C HN 1.245 nan 8.230 nan 0.000 0.460 91 G N 0.696 109.476 108.800 -0.034 0.000 2.446 91 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.217 91 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.217 91 G C 1.528 176.429 174.900 0.002 0.000 1.168 91 G CA 1.134 46.213 45.100 -0.034 0.000 0.771 91 G HN 0.592 nan 8.290 nan 0.000 0.551 92 L N 1.663 122.903 121.223 0.028 0.000 2.093 92 L HA -0.023 4.313 4.340 -0.006 0.000 0.208 92 L C 3.153 180.094 176.870 0.118 0.000 1.085 92 L CA 2.432 57.337 54.840 0.109 0.000 0.755 92 L CB -0.417 41.681 42.059 0.064 0.000 0.904 92 L HN 0.372 nan 8.230 nan 0.000 0.435 93 S N -1.022 114.649 115.700 -0.048 0.000 2.377 93 S HA -0.021 4.445 4.470 -0.006 0.000 0.223 93 S C 2.148 176.842 174.600 0.158 0.000 1.030 93 S CA 0.585 58.774 58.200 -0.017 0.000 0.970 93 S CB -0.895 62.170 63.200 -0.225 0.000 0.830 93 S HN 0.421 nan 8.310 nan 0.000 0.473 94 A N 3.064 125.914 122.820 0.050 0.000 1.883 94 A HA -0.130 4.187 4.320 -0.006 0.000 0.217 94 A C 2.178 179.797 177.584 0.059 0.000 1.186 94 A CA 1.829 53.890 52.037 0.040 0.000 0.624 94 A CB -1.019 17.949 19.000 -0.054 0.000 0.822 94 A HN 0.553 nan 8.150 nan 0.000 0.444 95 N N 0.506 119.201 118.700 -0.007 0.000 2.120 95 N HA -0.110 4.627 4.740 -0.006 0.000 0.188 95 N C 1.490 177.030 175.510 0.049 0.000 1.024 95 N CA 1.342 54.311 53.050 -0.134 0.000 0.852 95 N CB -0.521 37.687 38.487 -0.466 0.000 1.003 95 N HN 0.507 nan 8.380 nan 0.000 0.424 96 N N 0.869 119.709 118.700 0.234 0.000 2.171 96 N HA 0.026 4.762 4.740 -0.006 0.000 0.184 96 N C 1.918 177.557 175.510 0.215 0.000 1.021 96 N CA 0.479 53.705 53.050 0.294 0.000 0.854 96 N CB -0.062 38.680 38.487 0.425 0.000 0.994 96 N HN 0.270 nan 8.380 nan 0.000 0.426 97 I N 0.322 121.043 120.570 0.250 0.000 2.286 97 I HA -0.242 3.924 4.170 -0.006 0.000 0.248 97 I C 2.128 178.272 176.117 0.044 0.000 1.115 97 I CA 0.779 62.169 61.300 0.150 0.000 1.392 97 I CB -0.250 37.863 38.000 0.189 0.000 1.065 97 I HN -0.018 nan 8.210 nan 0.000 0.418 98 F N 1.928 121.840 119.950 -0.064 0.000 2.126 98 F HA -0.265 4.260 4.527 -0.002 0.000 0.299 98 F C 2.420 178.142 175.800 -0.130 0.000 1.096 98 F CA 1.794 59.718 58.000 -0.126 0.000 1.255 98 F CB -0.092 38.842 39.000 -0.110 0.000 0.997 98 F HN -0.148 nan 8.300 nan 0.000 0.479 99 K N -0.183 120.330 120.400 0.188 0.000 2.025 99 K HA -0.165 4.152 4.320 -0.006 0.000 0.207 99 K C 1.900 178.498 176.600 -0.002 0.000 1.049 99 K CA 1.388 57.735 56.287 0.099 0.000 0.933 99 K CB -0.558 32.031 32.500 0.149 0.000 0.714 99 K HN 0.206 nan 8.250 nan 0.000 0.438 100 L N 1.130 122.364 121.223 0.019 0.000 2.043 100 L HA -0.198 4.138 4.340 -0.006 0.000 0.212 100 L C 2.050 178.935 176.870 0.025 0.000 1.075 100 L CA 1.785 56.657 54.840 0.054 0.000 0.752 100 L CB -0.183 41.941 42.059 0.108 0.000 0.891 100 L HN 0.239 nan 8.230 nan 0.000 0.432 101 M N -2.158 117.287 119.600 -0.258 0.000 2.334 101 M HA -0.069 4.408 4.480 -0.006 0.000 0.266 101 M C 1.848 177.959 176.300 -0.315 0.000 1.082 101 M CA 1.704 56.660 55.300 -0.573 0.000 1.141 101 M CB -0.296 31.612 32.600 -1.153 0.000 1.380 101 M HN 0.471 nan 8.290 nan 0.000 0.440 102 T N -3.077 111.282 114.554 -0.324 0.000 3.023 102 T HA 0.164 4.511 4.350 -0.006 0.000 0.249 102 T C 0.577 175.204 174.700 -0.121 0.000 1.050 102 T CA -0.140 61.802 62.100 -0.263 0.000 1.088 102 T CB -0.089 68.394 68.868 -0.640 0.000 0.946 102 T HN 0.234 nan 8.240 nan 0.000 0.480 103 E N 1.308 121.461 120.200 -0.078 0.000 2.338 103 E HA 0.353 4.699 4.350 -0.006 0.000 0.272 103 E C 0.554 177.160 176.600 0.010 0.000 1.029 103 E CA -0.275 56.110 56.400 -0.024 0.000 0.872 103 E CB 1.719 31.419 29.700 0.000 0.000 1.015 103 E HN 0.340 nan 8.360 nan 0.000 0.417 104 K N 1.813 122.223 120.400 0.015 0.000 2.557 104 K HA -0.031 4.285 4.320 -0.006 0.000 0.246 104 K C 0.406 177.008 176.600 0.003 0.000 1.206 104 K CA 0.658 56.954 56.287 0.015 0.000 0.820 104 K CB 0.416 32.932 32.500 0.026 0.000 1.588 104 K HN 0.436 nan 8.250 nan 0.000 0.409 105 D N 0.146 120.552 120.400 0.010 0.000 2.479 105 D HA 0.061 4.697 4.640 -0.006 0.000 0.221 105 D C 0.003 176.310 176.300 0.012 0.000 1.104 105 D CA -0.129 53.873 54.000 0.003 0.000 0.849 105 D CB 0.473 41.275 40.800 0.002 0.000 1.072 105 D HN 0.103 nan 8.370 nan 0.000 0.502 106 V N -1.723 118.206 119.914 0.024 0.000 2.495 106 V HA 0.623 4.739 4.120 -0.006 0.000 0.298 106 V C -2.840 173.276 176.094 0.037 0.000 1.031 106 V CA -2.474 59.846 62.300 0.032 0.000 0.871 106 V CB 1.630 33.478 31.823 0.041 0.000 0.988 106 V HN -0.268 nan 8.190 nan 0.000 0.432 107 P HA 0.214 nan 4.420 nan 0.000 0.261 107 P C -0.595 176.741 177.300 0.061 0.000 1.173 107 P CA 0.664 63.797 63.100 0.055 0.000 0.760 107 P CB 0.292 32.028 31.700 0.060 0.000 0.783 108 I N 2.868 123.477 120.570 0.064 0.000 2.382 108 I HA 0.212 4.379 4.170 -0.006 0.000 0.286 108 I C 0.288 176.461 176.117 0.093 0.000 1.002 108 I CA -0.469 60.874 61.300 0.071 0.000 1.135 108 I CB 1.570 39.581 38.000 0.018 0.000 1.288 108 I HN 0.146 nan 8.210 nan 0.000 0.448 109 D N 9.254 129.699 120.400 0.075 0.000 2.428 109 D HA 0.249 4.886 4.640 -0.006 0.000 0.221 109 D C -1.661 174.609 176.300 -0.050 0.000 1.123 109 D CA -2.238 51.794 54.000 0.052 0.000 0.869 109 D CB 1.766 42.618 40.800 0.087 0.000 1.032 109 D HN 0.188 nan 8.370 nan 0.000 0.506 110 P HA -0.115 nan 4.420 nan 0.000 0.220 110 P C 1.250 178.431 177.300 -0.199 0.000 1.148 110 P CA 1.115 63.968 63.100 -0.412 0.000 0.803 110 P CB -0.028 31.275 31.700 -0.661 0.000 0.782 111 T N -3.113 111.341 114.554 -0.168 0.000 3.023 111 T HA -0.046 4.300 4.350 -0.006 0.000 0.266 111 T C 1.854 176.567 174.700 0.022 0.000 1.093 111 T CA 1.283 63.346 62.100 -0.062 0.000 1.129 111 T CB -1.014 67.813 68.868 -0.069 0.000 0.899 111 T HN 0.187 nan 8.240 nan 0.000 0.491 112 S N 1.259 116.976 115.700 0.029 0.000 2.575 112 S HA 0.265 4.732 4.470 -0.006 0.000 0.215 112 S C 0.851 175.492 174.600 0.068 0.000 0.966 112 S CA -0.832 57.399 58.200 0.051 0.000 0.911 112 S CB -0.962 62.269 63.200 0.052 0.000 0.780 112 S HN 0.752 nan 8.310 nan 0.000 0.514 113 I N -0.929 119.684 120.570 0.071 0.000 3.110 113 I HA 0.518 4.685 4.170 -0.006 0.000 0.314 113 I C -0.299 175.862 176.117 0.072 0.000 1.020 113 I CA -1.089 60.235 61.300 0.039 0.000 1.169 113 I CB 0.517 38.498 38.000 -0.033 0.000 1.437 113 I HN -0.105 nan 8.210 nan 0.000 0.595 114 E N 2.261 122.471 120.200 0.017 0.000 2.257 114 E HA 0.221 4.567 4.350 -0.006 0.000 0.278 114 E C -1.390 175.166 176.600 -0.074 0.000 1.049 114 E CA 0.200 56.613 56.400 0.022 0.000 0.876 114 E CB 0.495 30.196 29.700 0.001 0.000 1.035 114 E HN 0.490 nan 8.360 nan 0.000 0.419 115 Y N 1.352 121.581 120.300 -0.119 0.000 2.387 115 Y HA 0.268 4.816 4.550 -0.004 0.000 0.330 115 Y C 0.214 175.957 175.900 -0.262 0.000 1.133 115 Y CA -1.016 56.971 58.100 -0.188 0.000 1.152 115 Y CB 1.151 39.502 38.460 -0.181 0.000 1.215 115 Y HN 0.288 nan 8.280 nan 0.000 0.466 116 L N 2.121 123.142 121.223 -0.336 0.000 2.292 116 L HA 0.295 4.631 4.340 -0.006 0.000 0.284 116 L C 0.727 177.322 176.870 -0.457 0.000 1.065 116 L CA 0.243 54.798 54.840 -0.475 0.000 0.806 116 L CB 1.122 42.704 42.059 -0.795 0.000 1.175 116 L HN 0.733 nan 8.230 nan 0.000 0.431 117 E N 1.128 121.172 120.200 -0.260 0.000 2.572 117 E HA 0.099 4.446 4.350 -0.006 0.000 0.220 117 E C 0.191 176.725 176.600 -0.110 0.000 0.945 117 E CA 0.175 56.478 56.400 -0.162 0.000 1.070 117 E CB 0.554 30.196 29.700 -0.097 0.000 1.090 117 E HN 0.648 nan 8.360 nan 0.000 0.506 118 N N 0.198 118.827 118.700 -0.117 0.000 2.381 118 N HA 0.085 4.821 4.740 -0.006 0.000 0.257 118 N C -1.693 173.801 175.510 -0.026 0.000 1.409 118 N CA 0.128 53.149 53.050 -0.048 0.000 0.836 118 N CB 1.127 39.592 38.487 -0.036 0.000 1.384 118 N HN -0.138 nan 8.380 nan 0.000 0.490 119 T N -0.663 113.864 114.554 -0.044 0.000 2.876 119 T HA 0.359 4.705 4.350 -0.006 0.000 0.289 119 T C -0.245 174.579 174.700 0.205 0.000 1.014 119 T CA -0.486 61.641 62.100 0.045 0.000 0.986 119 T CB 1.882 70.751 68.868 0.002 0.000 1.021 119 T HN -0.007 nan 8.240 nan 0.000 0.458 120 S N 1.004 116.832 115.700 0.214 0.000 2.572 120 S HA 0.201 4.668 4.470 -0.006 0.000 0.279 120 S C 0.916 175.738 174.600 0.370 0.000 1.341 120 S CA -0.569 57.789 58.200 0.263 0.000 1.043 120 S CB -0.037 63.257 63.200 0.158 0.000 0.887 120 S HN 0.609 nan 8.310 nan 0.000 0.516 121 F N 4.641 124.680 119.950 0.149 0.000 2.113 121 F HA 0.023 4.546 4.527 -0.007 0.000 0.297 121 F C 2.200 178.010 175.800 0.017 0.000 1.103 121 F CA 1.809 59.778 58.000 -0.051 0.000 1.248 121 F CB -1.066 37.792 39.000 -0.237 0.000 0.999 121 F HN 0.731 nan 8.300 nan 0.000 0.475 122 A N 0.314 123.133 122.820 -0.003 0.000 1.869 122 A HA -0.318 3.998 4.320 -0.006 0.000 0.218 122 A C 2.143 179.671 177.584 -0.094 0.000 1.203 122 A CA 2.268 54.255 52.037 -0.083 0.000 0.638 122 A CB -1.324 17.691 19.000 0.025 0.000 0.831 122 A HN 0.539 nan 8.150 nan 0.000 0.450 123 E N -1.908 118.296 120.200 0.007 0.000 2.114 123 E HA -0.297 4.049 4.350 -0.006 0.000 0.199 123 E C 1.993 178.589 176.600 -0.007 0.000 1.008 123 E CA 1.829 58.238 56.400 0.016 0.000 0.810 123 E CB -0.234 29.509 29.700 0.072 0.000 0.739 123 E HN 0.851 nan 8.360 nan 0.000 0.456 124 H N -0.560 118.462 119.070 -0.079 0.000 2.363 124 H HA -0.007 4.546 4.556 -0.005 0.000 0.301 124 H C 1.892 177.067 175.328 -0.255 0.000 1.074 124 H CA 1.292 57.284 56.048 -0.093 0.000 1.354 124 H CB -0.074 29.746 29.762 0.095 0.000 1.397 124 H HN -0.034 nan 8.280 nan 0.000 0.516 125 V N 1.154 120.802 119.914 -0.442 0.000 2.568 125 V HA -0.258 3.858 4.120 -0.006 0.000 0.253 125 V C 1.839 177.714 176.094 -0.364 0.000 1.072 125 V CA 1.820 63.811 62.300 -0.514 0.000 1.084 125 V CB -0.481 30.961 31.823 -0.636 0.000 0.676 125 V HN 0.546 nan 8.190 nan 0.000 0.469 126 N N 0.563 119.099 118.700 -0.273 0.000 2.188 126 N HA -0.123 4.613 4.740 -0.006 0.000 0.184 126 N C 2.006 177.393 175.510 -0.205 0.000 1.018 126 N CA 1.883 54.817 53.050 -0.193 0.000 0.858 126 N CB -0.575 37.837 38.487 -0.125 0.000 0.989 126 N HN 0.699 nan 8.380 nan 0.000 0.426 127 T N -1.745 112.650 114.554 -0.265 0.000 3.163 127 T HA 0.051 4.397 4.350 -0.006 0.000 0.260 127 T C 0.662 175.184 174.700 -0.296 0.000 1.156 127 T CA 0.073 62.021 62.100 -0.253 0.000 1.072 127 T CB -0.138 68.559 68.868 -0.286 0.000 0.937 127 T HN -0.147 nan 8.240 nan 0.000 0.528 128 L N 2.422 123.423 121.223 -0.370 0.000 2.350 128 L HA 0.403 4.739 4.340 -0.006 0.000 0.275 128 L C 0.313 177.096 176.870 -0.146 0.000 1.099 128 L CA -0.781 53.795 54.840 -0.441 0.000 0.808 128 L CB 0.946 42.631 42.059 -0.624 0.000 1.149 128 L HN 0.204 nan 8.230 nan 0.000 0.442 129 D N 1.058 121.500 120.400 0.071 0.000 2.401 129 D HA -0.070 4.567 4.640 -0.006 0.000 0.254 129 D C 1.105 177.460 176.300 0.091 0.000 1.192 129 D CA 0.298 54.373 54.000 0.125 0.000 0.885 129 D CB 1.187 42.096 40.800 0.182 0.000 1.147 129 D HN 0.592 nan 8.370 nan 0.000 0.478 130 S N 3.315 118.972 115.700 -0.072 0.000 2.440 130 S HA -0.229 4.238 4.470 -0.006 0.000 0.240 130 S C 1.206 175.646 174.600 -0.268 0.000 1.014 130 S CA 1.377 59.445 58.200 -0.219 0.000 0.980 130 S CB -0.161 62.798 63.200 -0.402 0.000 0.775 130 S HN 0.605 nan 8.310 nan 0.000 0.499 131 H N -0.330 118.744 119.070 0.007 0.000 2.622 131 H HA 0.381 4.934 4.556 -0.006 0.000 0.269 131 H C 0.391 175.677 175.328 -0.071 0.000 0.977 131 H CA 0.098 56.130 56.048 -0.027 0.000 1.179 131 H CB 0.460 30.207 29.762 -0.025 0.000 1.458 131 H HN 0.281 nan 8.280 nan 0.000 0.531 132 K N 1.114 121.511 120.400 -0.005 0.000 2.123 132 K HA 0.248 4.564 4.320 -0.006 0.000 0.248 132 K C -0.447 175.930 176.600 -0.372 0.000 0.969 132 K CA -0.985 55.164 56.287 -0.231 0.000 0.882 132 K CB 1.203 33.475 32.500 -0.380 0.000 1.080 132 K HN 0.083 nan 8.250 nan 0.000 0.441 133 N N 1.529 119.874 118.700 -0.591 0.000 2.498 133 N HA 0.277 5.013 4.740 -0.006 0.000 0.287 133 N C -1.064 173.980 175.510 -0.776 0.000 1.097 133 N CA -0.102 52.546 53.050 -0.670 0.000 0.973 133 N CB 0.711 38.450 38.487 -1.246 0.000 1.153 133 N HN 0.395 nan 8.380 nan 0.000 0.472 134 Y N -0.792 119.492 120.300 -0.027 0.000 2.545 134 Y HA 0.496 5.042 4.550 -0.007 0.000 0.348 134 Y C -0.075 176.052 175.900 0.377 0.000 1.002 134 Y CA -1.087 57.128 58.100 0.192 0.000 1.039 134 Y CB 1.865 40.391 38.460 0.109 0.000 1.271 134 Y HN 0.161 nan 8.280 nan 0.000 0.467 135 V N 3.019 123.202 119.914 0.449 0.000 2.680 135 V HA 0.778 4.895 4.120 -0.006 0.000 0.309 135 V C -1.534 174.739 176.094 0.299 0.000 1.052 135 V CA -0.705 61.730 62.300 0.225 0.000 0.908 135 V CB 1.846 33.582 31.823 -0.145 0.000 1.001 135 V HN 0.573 nan 8.190 nan 0.000 0.431 136 V N 7.682 127.757 119.914 0.267 0.000 2.444 136 V HA 0.488 4.604 4.120 -0.006 0.000 0.294 136 V C -0.081 176.098 176.094 0.140 0.000 1.022 136 V CA -0.487 61.961 62.300 0.246 0.000 0.850 136 V CB 1.617 33.556 31.823 0.192 0.000 0.992 136 V HN 0.813 nan 8.190 nan 0.000 0.426 137 I N 5.799 126.434 120.570 0.107 0.000 2.315 137 I HA 0.486 4.653 4.170 -0.006 0.000 0.291 137 I C -0.666 175.379 176.117 -0.120 0.000 1.006 137 I CA -0.211 61.045 61.300 -0.075 0.000 1.265 137 I CB 1.170 39.013 38.000 -0.262 0.000 1.387 137 I HN 0.373 nan 8.210 nan 0.000 0.475 138 V N 7.496 127.194 119.914 -0.360 0.000 2.370 138 V HA 0.302 4.418 4.120 -0.006 0.000 0.283 138 V C 0.023 175.925 176.094 -0.321 0.000 1.023 138 V CA -0.675 61.367 62.300 -0.431 0.000 0.857 138 V CB 1.314 32.453 31.823 -1.141 0.000 0.985 138 V HN 0.700 nan 8.190 nan 0.000 0.443 139 N N 3.823 122.469 118.700 -0.090 0.000 2.589 139 N HA 0.134 4.871 4.740 -0.006 0.000 0.232 139 N C -0.916 174.559 175.510 -0.058 0.000 1.015 139 N CA -0.294 52.689 53.050 -0.112 0.000 0.931 139 N CB 0.943 39.318 38.487 -0.188 0.000 1.150 139 N HN 0.638 nan 8.380 nan 0.000 0.512 140 D N 2.248 122.640 120.400 -0.013 0.000 2.428 140 D HA 0.287 4.924 4.640 -0.006 0.000 0.221 140 D C 1.168 177.505 176.300 0.062 0.000 1.123 140 D CA -0.434 53.600 54.000 0.056 0.000 0.869 140 D CB 0.830 41.725 40.800 0.158 0.000 1.032 140 D HN 0.712 nan 8.370 nan 0.000 0.506 141 G N 3.614 112.435 108.800 0.036 0.000 2.443 141 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.219 141 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.219 141 G C 1.557 176.505 174.900 0.080 0.000 1.131 141 G CA 0.327 45.446 45.100 0.031 0.000 0.775 141 G HN 0.389 nan 8.290 nan 0.000 0.547 142 R N -0.162 120.406 120.500 0.114 0.000 2.092 142 R HA 0.160 4.497 4.340 -0.006 0.000 0.231 142 R C 2.260 178.665 176.300 0.175 0.000 1.119 142 R CA 0.701 56.901 56.100 0.168 0.000 0.970 142 R CB -0.410 30.018 30.300 0.214 0.000 0.864 142 R HN 0.351 nan 8.270 nan 0.000 0.440 143 L N -1.133 120.177 121.223 0.144 0.000 2.513 143 L HA 0.284 4.621 4.340 -0.006 0.000 0.222 143 L C 0.730 177.680 176.870 0.133 0.000 1.096 143 L CA 0.258 55.176 54.840 0.129 0.000 0.857 143 L CB 0.152 42.282 42.059 0.118 0.000 1.026 143 L HN 0.447 nan 8.230 nan 0.000 0.469 144 G N 0.559 109.437 108.800 0.131 0.000 2.314 144 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.292 144 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.292 144 G C -0.255 174.737 174.900 0.153 0.000 1.059 144 G CA 0.424 45.583 45.100 0.099 0.000 0.982 144 G HN 0.483 nan 8.290 nan 0.000 0.505 145 H N -0.661 118.431 119.070 0.038 0.000 2.865 145 H HA 0.653 5.205 4.556 -0.006 0.000 0.362 145 H C -0.533 174.856 175.328 0.101 0.000 1.114 145 H CA -0.831 55.253 56.048 0.059 0.000 1.208 145 H CB 1.372 31.169 29.762 0.058 0.000 1.727 145 H HN 0.153 nan 8.280 nan 0.000 0.534 146 K N 4.570 124.810 120.400 -0.266 0.000 2.244 146 K HA 0.444 4.760 4.320 -0.006 0.000 0.260 146 K C -1.253 175.097 176.600 -0.416 0.000 0.951 146 K CA -0.709 55.398 56.287 -0.299 0.000 0.826 146 K CB 1.346 33.737 32.500 -0.181 0.000 1.108 146 K HN 0.486 nan 8.250 nan 0.000 0.433 147 F N 0.439 120.134 119.950 -0.424 0.000 2.711 147 F HA 0.559 5.083 4.527 -0.005 0.000 0.313 147 F C -1.743 173.976 175.800 -0.135 0.000 1.141 147 F CA -1.425 56.380 58.000 -0.325 0.000 0.941 147 F CB 0.944 39.712 39.000 -0.388 0.000 1.349 147 F HN 0.138 nan 8.300 nan 0.000 0.464 148 L N 2.423 123.692 121.223 0.078 0.000 2.334 148 L HA 0.613 4.949 4.340 -0.006 0.000 0.276 148 L C -0.895 176.078 176.870 0.171 0.000 1.014 148 L CA -0.926 53.951 54.840 0.061 0.000 0.815 148 L CB 2.093 44.216 42.059 0.107 0.000 1.268 148 L HN 0.578 nan 8.230 nan 0.000 0.428 149 I N 1.872 122.510 120.570 0.114 0.000 2.355 149 I HA 0.213 4.379 4.170 -0.006 0.000 0.288 149 I C -0.531 175.711 176.117 0.208 0.000 0.999 149 I CA -0.336 61.071 61.300 0.178 0.000 1.163 149 I CB 1.599 39.672 38.000 0.122 0.000 1.316 149 I HN 0.484 nan 8.210 nan 0.000 0.454 150 D N 7.643 128.192 120.400 0.248 0.000 2.249 150 D HA 0.378 5.015 4.640 -0.006 0.000 0.246 150 D C -0.650 175.840 176.300 0.317 0.000 1.114 150 D CA -0.092 54.070 54.000 0.271 0.000 0.854 150 D CB 1.206 42.173 40.800 0.278 0.000 1.132 150 D HN 0.378 nan 8.370 nan 0.000 0.461 151 L N 6.442 127.864 121.223 0.332 0.000 2.502 151 L HA 0.330 4.666 4.340 -0.006 0.000 0.247 151 L C -2.153 174.855 176.870 0.230 0.000 1.180 151 L CA -1.636 53.358 54.840 0.257 0.000 0.956 151 L CB 1.421 43.622 42.059 0.236 0.000 1.282 151 L HN 0.171 nan 8.230 nan 0.000 0.470 152 P HA 0.115 nan 4.420 nan 0.000 0.275 152 P C -0.272 177.025 177.300 -0.006 0.000 1.228 152 P CA -0.323 62.815 63.100 0.064 0.000 0.786 152 P CB 1.414 33.160 31.700 0.076 0.000 0.927 153 A N 4.622 127.388 122.820 -0.090 0.000 2.444 153 A HA 0.297 4.614 4.320 -0.006 0.000 0.287 153 A C 0.504 178.048 177.584 -0.067 0.000 1.195 153 A CA -0.135 51.861 52.037 -0.068 0.000 0.858 153 A CB -0.965 17.989 19.000 -0.077 0.000 1.117 153 A HN 0.489 nan 8.150 nan 0.000 0.521 159 R N 1.094 121.562 120.500 -0.052 0.000 2.640 159 R HA 0.474 4.811 4.340 -0.006 0.000 0.270 159 R C 0.154 176.423 176.300 -0.052 0.000 1.024 159 R CA 0.786 56.856 56.100 -0.050 0.000 1.085 159 R CB 0.278 30.542 30.300 -0.061 0.000 0.963 159 R HN 0.510 nan 8.270 nan 0.000 0.426 160 T N 1.561 116.079 114.554 -0.059 0.000 2.856 160 T HA 0.749 5.096 4.350 -0.006 0.000 0.283 160 T C -1.191 173.399 174.700 -0.183 0.000 1.008 160 T CA -0.388 61.629 62.100 -0.138 0.000 0.997 160 T CB 1.121 69.893 68.868 -0.159 0.000 0.992 160 T HN 0.635 nan 8.240 nan 0.000 0.454 161 A N 3.854 126.507 122.820 -0.279 0.000 2.355 161 A HA 0.795 5.111 4.320 -0.006 0.000 0.317 161 A C -1.739 175.646 177.584 -0.333 0.000 1.094 161 A CA -0.652 51.286 52.037 -0.164 0.000 0.764 161 A CB 0.847 19.864 19.000 0.028 0.000 1.230 161 A HN 0.825 nan 8.150 nan 0.000 0.448 162 Y N 1.417 121.806 120.300 0.148 0.000 2.536 162 Y HA 0.588 5.135 4.550 -0.007 0.000 0.347 162 Y C 0.075 176.107 175.900 0.221 0.000 1.000 162 Y CA -1.101 57.100 58.100 0.168 0.000 1.051 162 Y CB 1.637 40.187 38.460 0.151 0.000 1.259 162 Y HN 0.435 nan 8.280 nan 0.000 0.468 163 I N 3.974 124.832 120.570 0.480 0.000 2.392 163 I HA 0.408 4.575 4.170 -0.006 0.000 0.295 163 I C -0.407 176.046 176.117 0.561 0.000 0.985 163 I CA -0.828 60.745 61.300 0.456 0.000 1.221 163 I CB 1.238 39.499 38.000 0.435 0.000 1.366 163 I HN 0.513 nan 8.210 nan 0.000 0.467 164 I N 6.048 126.818 120.570 0.333 0.000 2.466 164 I HA 0.381 4.547 4.170 -0.006 0.000 0.289 164 I C -0.531 175.611 176.117 0.042 0.000 1.026 164 I CA -0.446 61.018 61.300 0.272 0.000 1.078 164 I CB 1.944 40.084 38.000 0.233 0.000 1.249 164 I HN 0.646 nan 8.210 nan 0.000 0.429 165 Q N 4.349 124.048 119.800 -0.169 0.000 2.687 165 Q HA 0.754 5.090 4.340 -0.006 0.000 0.295 165 Q C -1.550 174.355 176.000 -0.158 0.000 0.920 165 Q CA -1.002 54.676 55.803 -0.207 0.000 0.766 165 Q CB 2.213 30.718 28.738 -0.388 0.000 1.467 165 Q HN 0.599 nan 8.270 nan 0.000 0.415 166 S N -0.147 115.507 115.700 -0.076 0.000 2.661 166 S HA 0.805 5.272 4.470 -0.006 0.000 0.285 166 S C -1.487 173.130 174.600 0.028 0.000 1.138 166 S CA -0.616 57.554 58.200 -0.050 0.000 0.855 166 S CB 2.243 65.392 63.200 -0.085 0.000 1.136 166 S HN 0.720 nan 8.310 nan 0.000 0.484 167 D N 0.465 120.853 120.400 -0.020 0.000 2.931 167 D HA 0.222 4.858 4.640 -0.006 0.000 0.215 167 D C -0.059 176.210 176.300 -0.053 0.000 1.297 167 D CA -0.477 53.497 54.000 -0.044 0.000 0.892 167 D CB 1.789 42.471 40.800 -0.197 0.000 1.642 167 D HN 0.460 nan 8.370 nan 0.000 0.560 168 L N 2.321 123.518 121.223 -0.042 0.000 2.599 168 L HA 0.236 4.573 4.340 -0.006 0.000 0.230 168 L C 1.211 178.058 176.870 -0.039 0.000 1.141 168 L CA 1.453 56.270 54.840 -0.038 0.000 0.877 168 L CB -1.102 40.937 42.059 -0.032 0.000 1.009 168 L HN 0.814 nan 8.230 nan 0.000 0.447 169 G N -1.325 107.440 108.800 -0.058 0.000 2.685 169 G HA2 0.090 4.047 3.960 -0.006 0.000 0.387 169 G HA3 0.090 4.047 3.960 -0.006 0.000 0.387 169 G C 0.584 175.458 174.900 -0.043 0.000 1.324 169 G CA -0.503 44.565 45.100 -0.054 0.000 0.878 169 G HN 0.556 nan 8.290 nan 0.000 0.527 170 G N -2.062 106.717 108.800 -0.034 0.000 2.317 170 G HA2 0.264 4.220 3.960 -0.006 0.000 0.227 170 G HA3 0.264 4.220 3.960 -0.006 0.000 0.227 170 G C 1.752 176.640 174.900 -0.020 0.000 1.042 170 G CA 1.205 46.292 45.100 -0.021 0.000 0.623 170 G HN 2.489 nan 8.290 nan 0.000 0.509 171 G N -0.508 108.270 108.800 -0.036 0.000 2.695 171 G HA2 0.671 4.628 3.960 -0.006 0.000 0.213 171 G HA3 0.671 4.628 3.960 -0.006 0.000 0.213 171 G C 1.513 176.386 174.900 -0.044 0.000 1.406 171 G CA 1.306 46.389 45.100 -0.028 0.000 1.049 171 G HN 1.287 nan 8.290 nan 0.000 0.573 172 A N -1.203 121.591 122.820 -0.043 0.000 1.986 172 A HA 0.118 4.434 4.320 -0.006 0.000 0.220 172 A C 1.110 178.656 177.584 -0.063 0.000 1.171 172 A CA 1.025 53.038 52.037 -0.041 0.000 0.640 172 A CB -0.545 18.445 19.000 -0.016 0.000 0.811 172 A HN 0.306 nan 8.150 nan 0.000 0.451 173 L N 0.177 121.333 121.223 -0.111 0.000 2.331 173 L HA 0.398 4.735 4.340 -0.006 0.000 0.275 173 L C -2.150 174.658 176.870 -0.103 0.000 1.022 173 L CA -2.421 52.344 54.840 -0.125 0.000 0.812 173 L CB 1.610 43.536 42.059 -0.222 0.000 1.257 173 L HN 0.024 nan 8.230 nan 0.000 0.435 174 P HA 0.087 nan 4.420 nan 0.000 0.269 174 P C -0.819 176.450 177.300 -0.052 0.000 1.215 174 P CA -0.456 62.621 63.100 -0.038 0.000 0.780 174 P CB 0.633 32.331 31.700 -0.004 0.000 0.898 175 A N 1.766 124.565 122.820 -0.035 0.000 2.540 175 A HA 0.294 4.611 4.320 -0.006 0.000 0.239 175 A C -0.059 177.523 177.584 -0.004 0.000 1.061 175 A CA 0.153 52.172 52.037 -0.031 0.000 0.758 175 A CB -0.278 18.712 19.000 -0.018 0.000 0.991 175 A HN 0.449 nan 8.150 nan 0.000 0.502 176 V N 4.570 124.482 119.914 -0.003 0.000 2.711 176 V HA 0.408 4.524 4.120 -0.006 0.000 0.304 176 V C -0.144 175.982 176.094 0.052 0.000 1.097 176 V CA -0.764 61.570 62.300 0.057 0.000 0.906 176 V CB 1.721 33.614 31.823 0.118 0.000 1.015 176 V HN 1.067 nan 8.190 nan 0.000 0.427 177 R N 3.649 124.193 120.500 0.073 0.000 2.543 177 R HA 0.266 4.603 4.340 -0.006 0.000 0.277 177 R C 1.002 177.374 176.300 0.119 0.000 1.074 177 R CA 0.152 56.288 56.100 0.059 0.000 1.076 177 R CB 1.524 31.860 30.300 0.059 0.000 0.993 177 R HN 0.663 nan 8.270 nan 0.000 0.459 178 V N 2.975 122.938 119.914 0.081 0.000 2.324 178 V HA -0.305 3.811 4.120 -0.006 0.000 0.250 178 V C 1.444 177.679 176.094 0.236 0.000 1.060 178 V CA 2.209 64.604 62.300 0.158 0.000 1.042 178 V CB -0.209 31.669 31.823 0.091 0.000 0.650 178 V HN 0.753 nan 8.190 nan 0.000 0.450 179 E N 0.130 120.444 120.200 0.190 0.000 2.049 179 E HA -0.234 4.113 4.350 -0.006 0.000 0.198 179 E C 1.979 178.665 176.600 0.142 0.000 1.007 179 E CA 1.954 58.454 56.400 0.166 0.000 0.809 179 E CB -0.376 29.405 29.700 0.135 0.000 0.749 179 E HN 0.663 nan 8.360 nan 0.000 0.450 180 D N -0.453 120.031 120.400 0.140 0.000 2.117 180 D HA -0.168 4.468 4.640 -0.006 0.000 0.198 180 D C 1.561 177.939 176.300 0.130 0.000 0.982 180 D CA 0.642 54.711 54.000 0.115 0.000 0.828 180 D CB -0.487 40.380 40.800 0.111 0.000 0.967 180 D HN 0.304 nan 8.370 nan 0.000 0.464 181 W N 1.586 122.911 121.300 0.042 0.000 2.333 181 W HA -0.196 4.462 4.660 -0.004 0.000 0.316 181 W C 2.041 178.594 176.519 0.056 0.000 1.215 181 W CA 0.952 58.325 57.345 0.046 0.000 1.278 181 W CB -0.537 28.954 29.460 0.052 0.000 1.154 181 W HN -0.062 nan 8.180 nan 0.000 0.486 182 I N 0.544 121.212 120.570 0.164 0.000 2.226 182 I HA -0.339 3.827 4.170 -0.006 0.000 0.245 182 I C 2.911 179.004 176.117 -0.040 0.000 1.100 182 I CA 1.755 63.099 61.300 0.073 0.000 1.374 182 I CB -0.766 37.341 38.000 0.177 0.000 1.057 182 I HN -0.074 nan 8.210 nan 0.000 0.413 183 S N 0.579 116.275 115.700 -0.007 0.000 2.359 183 S HA -0.187 4.280 4.470 -0.006 0.000 0.224 183 S C 2.228 176.771 174.600 -0.095 0.000 1.035 183 S CA 1.391 59.574 58.200 -0.030 0.000 1.018 183 S CB -0.090 63.112 63.200 0.004 0.000 0.876 183 S HN 0.293 nan 8.310 nan 0.000 0.448 184 R N 0.035 120.439 120.500 -0.160 0.000 2.112 184 R HA 0.243 4.579 4.340 -0.006 0.000 0.216 184 R C 1.678 177.787 176.300 -0.317 0.000 1.080 184 R CA 0.638 56.616 56.100 -0.204 0.000 0.996 184 R CB -0.174 30.011 30.300 -0.192 0.000 0.902 184 R HN 0.372 nan 8.270 nan 0.000 0.449 185 R N -0.345 119.814 120.500 -0.567 0.000 2.549 185 R HA 0.174 4.510 4.340 -0.006 0.000 0.344 185 R C 1.590 177.610 176.300 -0.467 0.000 0.979 185 R CA 0.185 55.878 56.100 -0.678 0.000 1.140 185 R CB 1.088 30.597 30.300 -1.318 0.000 1.377 185 R HN 0.185 nan 8.270 nan 0.000 0.541 186 G N 0.553 109.163 108.800 -0.317 0.000 2.432 186 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.219 186 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.219 186 G C 0.909 175.740 174.900 -0.114 0.000 1.135 186 G CA 0.638 45.675 45.100 -0.106 0.000 0.767 186 G HN 0.151 nan 8.290 nan 0.000 0.550 187 S N 0.192 115.818 115.700 -0.123 0.000 2.562 187 S HA 0.223 4.689 4.470 -0.006 0.000 0.246 187 S C -0.748 173.948 174.600 0.160 0.000 1.056 187 S CA -0.559 57.551 58.200 -0.150 0.000 1.042 187 S CB 0.677 63.790 63.200 -0.144 0.000 0.822 187 S HN 0.279 nan 8.310 nan 0.000 0.465 188 D N 3.680 124.196 120.400 0.193 0.000 2.412 188 D HA 0.353 4.990 4.640 -0.006 0.000 0.224 188 D C -2.639 173.806 176.300 0.241 0.000 1.093 188 D CA -2.082 52.016 54.000 0.164 0.000 0.850 188 D CB 0.998 41.795 40.800 -0.005 0.000 1.046 188 D HN 0.066 nan 8.370 nan 0.000 0.507 189 P HA 0.097 nan 4.420 nan 0.000 0.271 189 P C -0.700 176.560 177.300 -0.066 0.000 1.218 189 P CA -0.481 62.515 63.100 -0.173 0.000 0.780 189 P CB 0.955 32.526 31.700 -0.215 0.000 0.901 190 V N 2.199 122.060 119.914 -0.088 0.000 2.459 190 V HA 0.233 4.350 4.120 -0.006 0.000 0.295 190 V C 0.563 176.644 176.094 -0.021 0.000 1.029 190 V CA -0.615 61.678 62.300 -0.012 0.000 0.874 190 V CB 1.595 33.442 31.823 0.040 0.000 0.985 190 V HN 0.681 nan 8.190 nan 0.000 0.438 191 S N 4.618 120.316 115.700 -0.002 0.000 2.575 191 S HA 0.080 4.546 4.470 -0.006 0.000 0.295 191 S C 1.117 175.738 174.600 0.035 0.000 1.267 191 S CA -0.107 58.098 58.200 0.009 0.000 1.074 191 S CB 0.100 63.309 63.200 0.015 0.000 0.829 191 S HN 0.560 nan 8.310 nan 0.000 0.497 192 L N 3.698 124.955 121.223 0.057 0.000 2.201 192 L HA -0.015 4.321 4.340 -0.006 0.000 0.212 192 L C 2.346 179.297 176.870 0.135 0.000 1.105 192 L CA 1.264 56.187 54.840 0.138 0.000 0.775 192 L CB -0.448 41.681 42.059 0.116 0.000 0.913 192 L HN 0.689 nan 8.230 nan 0.000 0.440 193 D N 0.242 120.689 120.400 0.077 0.000 2.117 193 D HA -0.198 4.439 4.640 -0.006 0.000 0.198 193 D C 2.053 178.393 176.300 0.066 0.000 0.982 193 D CA 1.249 55.291 54.000 0.071 0.000 0.828 193 D CB 0.163 40.991 40.800 0.046 0.000 0.967 193 D HN 0.262 nan 8.370 nan 0.000 0.464 194 E N -0.198 120.029 120.200 0.046 0.000 2.058 194 E HA -0.163 4.184 4.350 -0.006 0.000 0.194 194 E C 2.414 179.012 176.600 -0.004 0.000 0.997 194 E CA 0.661 57.079 56.400 0.029 0.000 0.801 194 E CB -0.151 29.561 29.700 0.020 0.000 0.746 194 E HN 0.382 nan 8.360 nan 0.000 0.450 195 L N 1.075 122.280 121.223 -0.029 0.000 2.046 195 L HA -0.219 4.118 4.340 -0.006 0.000 0.208 195 L C 2.412 179.183 176.870 -0.165 0.000 1.077 195 L CA 1.012 55.744 54.840 -0.180 0.000 0.747 195 L CB -0.445 41.429 42.059 -0.308 0.000 0.896 195 L HN 0.158 nan 8.230 nan 0.000 0.432 196 N N 0.012 118.761 118.700 0.082 0.000 2.104 196 N HA -0.236 4.501 4.740 -0.006 0.000 0.190 196 N C 1.885 177.450 175.510 0.092 0.000 1.024 196 N CA 1.607 54.761 53.050 0.174 0.000 0.853 196 N CB 0.012 38.622 38.487 0.204 0.000 1.008 196 N HN 0.338 nan 8.380 nan 0.000 0.424 197 Q N -0.682 119.164 119.800 0.076 0.000 2.083 197 Q HA -0.071 4.265 4.340 -0.006 0.000 0.198 197 Q C 1.998 178.072 176.000 0.123 0.000 0.969 197 Q CA 1.000 56.870 55.803 0.112 0.000 0.838 197 Q CB -0.156 28.654 28.738 0.120 0.000 0.900 197 Q HN 0.349 nan 8.270 nan 0.000 0.436 198 L N 0.308 121.524 121.223 -0.011 0.000 2.046 198 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 198 L C 1.550 178.251 176.870 -0.281 0.000 1.077 198 L CA 1.521 56.192 54.840 -0.282 0.000 0.747 198 L CB -0.190 41.667 42.059 -0.337 0.000 0.896 198 L HN 0.161 nan 8.230 nan 0.000 0.432 199 L N -0.504 120.624 121.223 -0.158 0.000 2.627 199 L HA 0.165 4.502 4.340 -0.006 0.000 0.233 199 L C 1.109 178.016 176.870 0.062 0.000 1.144 199 L CA 0.560 55.342 54.840 -0.096 0.000 0.892 199 L CB -1.374 40.544 42.059 -0.235 0.000 1.039 199 L HN 0.177 nan 8.230 nan 0.000 0.442 200 S N -1.154 114.604 115.700 0.096 0.000 2.601 200 S HA 0.167 4.634 4.470 -0.006 0.000 0.271 200 S C 1.390 176.096 174.600 0.177 0.000 1.305 200 S CA -0.498 57.794 58.200 0.152 0.000 1.022 200 S CB 1.106 64.400 63.200 0.156 0.000 0.940 200 S HN 0.037 nan 8.310 nan 0.000 0.525 201 K N 1.715 122.204 120.400 0.149 0.000 2.288 201 K HA 0.076 4.392 4.320 -0.006 0.000 0.201 201 K C 1.040 177.721 176.600 0.134 0.000 1.048 201 K CA 0.915 57.283 56.287 0.135 0.000 0.956 201 K CB -0.208 32.349 32.500 0.097 0.000 0.746 201 K HN 0.490 nan 8.250 nan 0.000 0.461 202 D N -0.449 120.028 120.400 0.128 0.000 2.378 202 D HA -0.122 4.515 4.640 -0.006 0.000 0.222 202 D C 1.310 177.683 176.300 0.121 0.000 0.980 202 D CA 0.290 54.352 54.000 0.102 0.000 0.907 202 D CB -0.086 40.764 40.800 0.083 0.000 0.899 202 D HN 0.119 nan 8.370 nan 0.000 0.527 203 F N 2.058 122.028 119.950 0.033 0.000 2.161 203 F HA -0.239 4.284 4.527 -0.007 0.000 0.300 203 F C 2.370 178.182 175.800 0.019 0.000 1.089 203 F CA 1.600 59.615 58.000 0.026 0.000 1.282 203 F CB -0.219 38.800 39.000 0.032 0.000 1.010 203 F HN -0.061 nan 8.300 nan 0.000 0.485 204 S N 0.192 115.890 115.700 -0.004 0.000 2.453 204 S HA -0.179 4.287 4.470 -0.006 0.000 0.231 204 S C 1.713 176.228 174.600 -0.141 0.000 1.005 204 S CA 0.914 59.060 58.200 -0.090 0.000 0.949 204 S CB -0.673 62.555 63.200 0.047 0.000 0.774 204 S HN 0.686 nan 8.310 nan 0.000 0.510 205 K N 0.252 120.593 120.400 -0.098 0.000 2.393 205 K HA 0.304 4.620 4.320 -0.006 0.000 0.193 205 K C 0.595 177.129 176.600 -0.111 0.000 1.026 205 K CA -0.171 56.066 56.287 -0.083 0.000 1.064 205 K CB -0.203 32.277 32.500 -0.034 0.000 0.833 205 K HN 0.290 nan 8.250 nan 0.000 0.521 206 M N 2.347 121.844 119.600 -0.171 0.000 2.232 206 M HA 0.153 4.629 4.480 -0.006 0.000 0.321 206 M C -2.118 174.085 176.300 -0.162 0.000 1.101 206 M CA -1.873 53.333 55.300 -0.156 0.000 1.181 206 M CB 0.076 32.568 32.600 -0.181 0.000 1.432 206 M HN -0.113 nan 8.290 nan 0.000 0.457 207 P HA 0.033 nan 4.420 nan 0.000 0.272 207 P C -0.398 176.833 177.300 -0.115 0.000 1.223 207 P CA -0.125 62.918 63.100 -0.095 0.000 0.784 207 P CB 0.460 32.123 31.700 -0.061 0.000 0.923 208 D N 1.039 121.379 120.400 -0.100 0.000 2.149 208 D HA -0.215 4.422 4.640 -0.006 0.000 0.194 208 D C 1.449 177.699 176.300 -0.082 0.000 1.001 208 D CA 1.582 55.523 54.000 -0.099 0.000 0.849 208 D CB -0.505 40.251 40.800 -0.073 0.000 0.939 208 D HN 0.577 nan 8.370 nan 0.000 0.449 209 D N 0.543 120.905 120.400 -0.064 0.000 2.144 209 D HA -0.120 4.516 4.640 -0.006 0.000 0.199 209 D C 2.059 178.334 176.300 -0.041 0.000 0.984 209 D CA 0.763 54.732 54.000 -0.052 0.000 0.834 209 D CB -0.438 40.336 40.800 -0.043 0.000 0.955 209 D HN 0.156 nan 8.370 nan 0.000 0.465 210 V N 1.116 121.003 119.914 -0.046 0.000 2.358 210 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 210 V C 2.788 178.883 176.094 0.002 0.000 1.047 210 V CA 1.740 64.027 62.300 -0.022 0.000 1.035 210 V CB -0.723 31.082 31.823 -0.029 0.000 0.658 210 V HN 0.158 nan 8.190 nan 0.000 0.452 211 Q N -0.089 119.664 119.800 -0.079 0.000 2.061 211 Q HA -0.198 4.139 4.340 -0.006 0.000 0.204 211 Q C 2.360 178.416 176.000 0.095 0.000 0.984 211 Q CA 2.237 58.005 55.803 -0.059 0.000 0.846 211 Q CB -0.535 27.988 28.738 -0.358 0.000 0.902 211 Q HN 0.623 nan 8.270 nan 0.000 0.421 212 T N 0.789 115.349 114.554 0.011 0.000 2.684 212 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 212 T C 1.759 176.466 174.700 0.012 0.000 1.036 212 T CA 1.380 63.484 62.100 0.006 0.000 1.148 212 T CB -0.166 68.679 68.868 -0.038 0.000 0.863 212 T HN 0.245 nan 8.240 nan 0.000 0.436 213 R N -0.008 120.497 120.500 0.008 0.000 2.090 213 R HA 0.077 4.414 4.340 -0.006 0.000 0.228 213 R C 2.290 178.612 176.300 0.037 0.000 1.110 213 R CA 0.622 56.727 56.100 0.009 0.000 0.973 213 R CB -0.409 29.892 30.300 0.001 0.000 0.869 213 R HN 0.188 nan 8.270 nan 0.000 0.440 214 L N 0.879 122.147 121.223 0.075 0.000 2.046 214 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 214 L C 2.050 178.948 176.870 0.047 0.000 1.077 214 L CA 1.609 56.502 54.840 0.089 0.000 0.747 214 L CB -0.548 41.628 42.059 0.196 0.000 0.896 214 L HN 0.171 nan 8.230 nan 0.000 0.432 215 L N -1.494 119.769 121.223 0.066 0.000 2.056 215 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 215 L C 2.585 179.445 176.870 -0.015 0.000 1.078 215 L CA 1.090 55.928 54.840 -0.003 0.000 0.749 215 L CB -0.761 41.314 42.059 0.027 0.000 0.901 215 L HN 0.269 nan 8.230 nan 0.000 0.433 216 A N -0.754 122.073 122.820 0.011 0.000 1.902 216 A HA -0.232 4.085 4.320 -0.006 0.000 0.217 216 A C 2.552 180.164 177.584 0.046 0.000 1.181 216 A CA 2.035 54.086 52.037 0.024 0.000 0.623 216 A CB -0.708 18.300 19.000 0.013 0.000 0.818 216 A HN 0.378 nan 8.150 nan 0.000 0.443 217 S N -0.460 115.261 115.700 0.036 0.000 2.356 217 S HA -0.100 4.366 4.470 -0.006 0.000 0.223 217 S C 1.883 176.522 174.600 0.065 0.000 1.032 217 S CA 1.565 59.791 58.200 0.044 0.000 1.005 217 S CB -0.456 62.763 63.200 0.031 0.000 0.867 217 S HN 0.472 nan 8.310 nan 0.000 0.449 218 I N 0.116 120.708 120.570 0.036 0.000 2.480 218 I HA 0.098 4.264 4.170 -0.006 0.000 0.251 218 I C 1.411 177.592 176.117 0.107 0.000 1.124 218 I CA 0.883 62.205 61.300 0.037 0.000 1.444 218 I CB 0.033 37.988 38.000 -0.074 0.000 1.098 218 I HN 0.262 nan 8.210 nan 0.000 0.428 219 L N -0.444 120.791 121.223 0.020 0.000 3.086 219 L HA 0.257 4.593 4.340 -0.006 0.000 0.274 219 L C 0.300 177.158 176.870 -0.021 0.000 1.184 219 L CA 0.002 54.744 54.840 -0.163 0.000 1.002 219 L CB 0.590 42.426 42.059 -0.372 0.000 1.383 219 L HN 0.149 nan 8.230 nan 0.000 0.582 220 Q N 0.800 120.730 119.800 0.216 0.000 2.337 220 Q HA 0.269 4.605 4.340 -0.006 0.000 0.266 220 Q C 0.589 176.799 176.000 0.350 0.000 1.023 220 Q CA -0.166 55.772 55.803 0.225 0.000 0.829 220 Q CB 3.040 31.833 28.738 0.092 0.000 1.306 220 Q HN 0.218 nan 8.270 nan 0.000 0.449 221 I N 2.656 123.439 120.570 0.355 0.000 2.361 221 I HA -0.219 3.948 4.170 -0.006 0.000 0.251 221 I C 0.322 176.456 176.117 0.029 0.000 1.133 221 I CA 1.369 62.782 61.300 0.188 0.000 1.413 221 I CB 0.507 38.621 38.000 0.191 0.000 1.073 221 I HN 0.553 nan 8.210 nan 0.000 0.424 222 D N 1.197 121.632 120.400 0.060 0.000 2.368 222 D HA 0.034 4.670 4.640 -0.006 0.000 0.218 222 D C 0.072 176.395 176.300 0.039 0.000 1.112 222 D CA -0.013 54.005 54.000 0.031 0.000 0.834 222 D CB 0.201 41.025 40.800 0.039 0.000 0.953 222 D HN 0.257 nan 8.370 nan 0.000 0.505 223 K N 1.574 122.007 120.400 0.055 0.000 3.156 223 K HA -0.202 4.115 4.320 -0.006 0.000 0.266 223 K C -0.417 176.212 176.600 0.048 0.000 0.966 223 K CA 0.566 56.886 56.287 0.054 0.000 0.719 223 K CB -1.188 31.334 32.500 0.037 0.000 1.333 223 K HN 0.181 nan 8.250 nan 0.000 0.468 224 D N -0.204 120.230 120.400 0.057 0.000 2.440 224 D HA 0.250 4.887 4.640 -0.006 0.000 0.239 224 D C -1.915 174.411 176.300 0.042 0.000 1.084 224 D CA -2.605 51.438 54.000 0.071 0.000 0.843 224 D CB 1.608 42.467 40.800 0.098 0.000 1.097 224 D HN -0.176 nan 8.370 nan 0.000 0.531 225 P HA -0.065 nan 4.420 nan 0.000 0.223 225 P C 0.970 178.189 177.300 -0.136 0.000 1.151 225 P CA 0.696 63.737 63.100 -0.099 0.000 0.787 225 P CB 0.140 31.738 31.700 -0.171 0.000 0.788 226 H N -0.129 118.945 119.070 0.006 0.000 2.489 226 H HA 0.021 4.574 4.556 -0.006 0.000 0.293 226 H C 1.242 176.570 175.328 0.001 0.000 1.066 226 H CA 0.985 57.035 56.048 0.003 0.000 1.305 226 H CB 0.026 29.789 29.762 0.003 0.000 1.386 226 H HN 0.225 nan 8.280 nan 0.000 0.551 227 K N 0.897 121.356 120.400 0.098 0.000 2.404 227 K HA 0.164 4.480 4.320 -0.006 0.000 0.194 227 K C 0.253 176.865 176.600 0.020 0.000 1.023 227 K CA 0.056 56.376 56.287 0.056 0.000 1.094 227 K CB 1.087 33.618 32.500 0.053 0.000 0.841 227 K HN -0.033 nan 8.250 nan 0.000 0.523 228 V N 1.821 121.738 119.914 0.005 0.000 2.547 228 V HA 0.179 4.296 4.120 -0.006 0.000 0.299 228 V C -0.569 175.516 176.094 -0.014 0.000 1.040 228 V CA -0.860 61.432 62.300 -0.012 0.000 0.913 228 V CB 2.009 33.823 31.823 -0.015 0.000 0.992 228 V HN 0.040 nan 8.190 nan 0.000 0.449 229 D N 3.196 123.585 120.400 -0.018 0.000 2.408 229 D HA 0.282 4.918 4.640 -0.006 0.000 0.261 229 D C 0.662 176.949 176.300 -0.022 0.000 1.190 229 D CA -0.492 53.496 54.000 -0.020 0.000 0.910 229 D CB 1.245 42.034 40.800 -0.019 0.000 1.097 229 D HN 0.449 nan 8.370 nan 0.000 0.522 230 I N 0.508 121.064 120.570 -0.022 0.000 2.916 230 I HA 0.001 4.167 4.170 -0.006 0.000 0.267 230 I C 1.682 177.775 176.117 -0.040 0.000 1.263 230 I CA 0.602 61.890 61.300 -0.020 0.000 1.471 230 I CB -0.097 37.886 38.000 -0.030 0.000 1.089 230 I HN -0.014 nan 8.210 nan 0.000 0.468 231 K N 1.566 121.938 120.400 -0.047 0.000 2.280 231 K HA -0.048 4.269 4.320 -0.006 0.000 0.202 231 K C 1.566 178.110 176.600 -0.093 0.000 1.047 231 K CA 0.776 57.024 56.287 -0.064 0.000 0.942 231 K CB -0.234 32.235 32.500 -0.053 0.000 0.739 231 K HN 0.443 nan 8.250 nan 0.000 0.457 232 K N 0.508 120.861 120.400 -0.078 0.000 2.486 232 K HA 0.011 4.327 4.320 -0.006 0.000 0.194 232 K C 0.502 177.028 176.600 -0.124 0.000 1.033 232 K CA -0.002 56.225 56.287 -0.101 0.000 1.004 232 K CB -0.125 32.347 32.500 -0.046 0.000 0.798 232 K HN -0.004 nan 8.250 nan 0.000 0.495 233 L N 2.073 123.250 121.223 -0.077 0.000 2.499 233 L HA -0.038 4.299 4.340 -0.006 0.000 0.273 233 L C 0.583 177.387 176.870 -0.111 0.000 1.195 233 L CA 0.484 55.316 54.840 -0.015 0.000 0.882 233 L CB -0.140 41.940 42.059 0.035 0.000 1.133 233 L HN 0.138 nan 8.230 nan 0.000 0.483 234 H N 6.101 125.198 119.070 0.046 0.000 2.818 234 H HA 0.144 4.698 4.556 -0.003 0.000 0.269 234 H C 0.995 176.351 175.328 0.046 0.000 1.277 234 H CA -0.267 55.802 56.048 0.034 0.000 1.290 234 H CB 0.703 30.481 29.762 0.027 0.000 1.479 234 H HN 0.548 nan 8.280 nan 0.000 0.507 235 L N 1.217 122.493 121.223 0.089 0.000 2.450 235 L HA -0.130 4.206 4.340 -0.006 0.000 0.224 235 L C 1.429 178.348 176.870 0.082 0.000 1.149 235 L CA 1.004 55.887 54.840 0.072 0.000 0.816 235 L CB 0.056 42.123 42.059 0.013 0.000 0.932 235 L HN 0.391 nan 8.230 nan 0.000 0.449 236 D N -0.176 120.279 120.400 0.091 0.000 2.360 236 D HA 0.084 4.720 4.640 -0.006 0.000 0.210 236 D C 1.259 177.602 176.300 0.071 0.000 1.047 236 D CA 0.300 54.343 54.000 0.071 0.000 0.854 236 D CB 0.153 40.986 40.800 0.055 0.000 0.936 236 D HN 0.221 nan 8.370 nan 0.000 0.514 237 G N 1.027 109.886 108.800 0.098 0.000 2.670 237 G HA2 -0.029 3.927 3.960 -0.006 0.000 0.233 237 G HA3 -0.029 3.927 3.960 -0.006 0.000 0.233 237 G C 0.253 175.186 174.900 0.055 0.000 1.251 237 G CA -0.060 45.085 45.100 0.074 0.000 0.849 237 G HN -0.037 nan 8.290 nan 0.000 0.588 238 K N -0.201 120.214 120.400 0.024 0.000 2.118 238 K HA 0.460 4.776 4.320 -0.006 0.000 0.267 238 K C -0.439 176.174 176.600 0.022 0.000 0.991 238 K CA -0.717 55.577 56.287 0.012 0.000 0.916 238 K CB 1.117 33.602 32.500 -0.024 0.000 1.041 238 K HN 0.256 nan 8.250 nan 0.000 0.455 239 L N 4.979 126.221 121.223 0.033 0.000 2.319 239 L HA 0.535 4.872 4.340 -0.006 0.000 0.281 239 L C -1.281 175.610 176.870 0.035 0.000 1.005 239 L CA -0.350 54.521 54.840 0.052 0.000 0.828 239 L CB 0.869 42.986 42.059 0.096 0.000 1.227 239 L HN 0.736 nan 8.230 nan 0.000 0.415 240 R N 5.366 125.882 120.500 0.025 0.000 2.744 240 R HA 0.738 5.074 4.340 -0.006 0.000 0.279 240 R C -1.377 175.037 176.300 0.189 0.000 0.977 240 R CA -0.574 55.528 56.100 0.003 0.000 0.906 240 R CB 2.436 32.689 30.300 -0.078 0.000 1.197 240 R HN 0.566 nan 8.270 nan 0.000 0.463 241 F N -0.932 119.101 119.950 0.138 0.000 2.631 241 F HA 0.903 5.427 4.527 -0.004 0.000 0.308 241 F C -1.460 174.226 175.800 -0.189 0.000 1.097 241 F CA -1.299 56.718 58.000 0.028 0.000 0.952 241 F CB 1.793 40.750 39.000 -0.072 0.000 1.307 241 F HN 0.582 nan 8.300 nan 0.000 0.450 242 A N 1.559 124.260 122.820 -0.198 0.000 2.422 242 A HA 0.825 5.141 4.320 -0.006 0.000 0.302 242 A C -0.922 176.678 177.584 0.025 0.000 1.041 242 A CA -0.276 51.532 52.037 -0.381 0.000 0.708 242 A CB 1.373 19.720 19.000 -1.089 0.000 1.257 242 A HN 1.404 nan 8.150 nan 0.000 0.414 243 S N 1.315 117.116 115.700 0.168 0.000 2.607 243 S HA 0.870 5.336 4.470 -0.006 0.000 0.303 243 S C -0.739 174.121 174.600 0.435 0.000 1.086 243 S CA -0.575 57.844 58.200 0.364 0.000 0.995 243 S CB 1.627 65.080 63.200 0.422 0.000 1.084 243 S HN 0.969 nan 8.310 nan 0.000 0.507 244 H N 0.090 119.370 119.070 0.349 0.000 3.038 244 H HA 0.369 4.921 4.556 -0.007 0.000 0.362 244 H C -1.246 174.221 175.328 0.232 0.000 1.167 244 H CA -0.299 55.904 56.048 0.258 0.000 1.197 244 H CB 2.073 31.936 29.762 0.169 0.000 1.840 244 H HN 0.935 nan 8.280 nan 0.000 0.540 245 E N 2.717 123.005 120.200 0.148 0.000 2.383 245 E HA 0.172 4.518 4.350 -0.006 0.000 0.264 245 E C -1.051 175.657 176.600 0.179 0.000 1.050 245 E CA -0.189 56.161 56.400 -0.082 0.000 0.896 245 E CB 0.658 30.201 29.700 -0.261 0.000 0.982 245 E HN 0.464 nan 8.360 nan 0.000 0.424 246 Y N -0.069 120.161 120.300 -0.117 0.000 2.588 246 Y HA 0.425 4.972 4.550 -0.006 0.000 0.343 246 Y C -1.253 174.630 175.900 -0.028 0.000 1.065 246 Y CA -1.451 56.616 58.100 -0.056 0.000 1.038 246 Y CB 1.115 39.510 38.460 -0.108 0.000 1.297 246 Y HN 0.350 nan 8.280 nan 0.000 0.467 247 D N 1.896 122.361 120.400 0.109 0.000 2.232 247 D HA 0.166 4.803 4.640 -0.006 0.000 0.242 247 D C 0.232 176.705 176.300 0.289 0.000 1.093 247 D CA -0.533 53.516 54.000 0.081 0.000 0.845 247 D CB 0.752 41.593 40.800 0.069 0.000 1.124 247 D HN 0.545 nan 8.370 nan 0.000 0.467 248 F N 4.049 124.041 119.950 0.071 0.000 2.134 248 F HA -0.075 4.448 4.527 -0.007 0.000 0.299 248 F C 2.146 178.065 175.800 0.197 0.000 1.097 248 F CA 1.288 59.426 58.000 0.229 0.000 1.264 248 F CB -0.087 38.983 39.000 0.116 0.000 1.001 248 F HN 0.392 nan 8.300 nan 0.000 0.479 249 R N 0.494 120.990 120.500 -0.006 0.000 2.092 249 R HA -0.171 4.165 4.340 -0.006 0.000 0.231 249 R C 2.219 178.470 176.300 -0.080 0.000 1.119 249 R CA 1.645 57.664 56.100 -0.135 0.000 0.970 249 R CB -0.919 29.353 30.300 -0.048 0.000 0.864 249 R HN 0.287 nan 8.270 nan 0.000 0.440 250 Q N -0.394 119.422 119.800 0.026 0.000 2.096 250 Q HA -0.165 4.171 4.340 -0.006 0.000 0.204 250 Q C 1.715 177.768 176.000 0.087 0.000 0.982 250 Q CA 1.982 57.815 55.803 0.050 0.000 0.850 250 Q CB -0.653 28.133 28.738 0.079 0.000 0.901 250 Q HN 0.428 nan 8.270 nan 0.000 0.422 251 F N 1.000 120.935 119.950 -0.025 0.000 2.069 251 F HA -0.222 4.301 4.527 -0.005 0.000 0.298 251 F C 1.826 177.551 175.800 -0.125 0.000 1.113 251 F CA 2.256 60.226 58.000 -0.051 0.000 1.214 251 F CB -0.803 38.219 39.000 0.036 0.000 0.978 251 F HN 0.217 nan 8.300 nan 0.000 0.474 252 Q N -0.018 119.477 119.800 -0.509 0.000 2.124 252 Q HA -0.185 4.151 4.340 -0.006 0.000 0.202 252 Q C 2.331 178.145 176.000 -0.311 0.000 0.977 252 Q CA 1.804 57.245 55.803 -0.602 0.000 0.850 252 Q CB -0.355 28.035 28.738 -0.579 0.000 0.901 252 Q HN 0.448 nan 8.270 nan 0.000 0.429 253 R N 0.463 120.856 120.500 -0.178 0.000 2.081 253 R HA -0.095 4.241 4.340 -0.006 0.000 0.235 253 R C 1.924 178.211 176.300 -0.022 0.000 1.131 253 R CA 1.334 57.385 56.100 -0.082 0.000 0.960 253 R CB -0.196 30.072 30.300 -0.053 0.000 0.856 253 R HN 0.297 nan 8.270 nan 0.000 0.436 254 N N 0.760 119.457 118.700 -0.005 0.000 2.084 254 N HA -0.132 4.605 4.740 -0.006 0.000 0.190 254 N C 1.683 177.222 175.510 0.048 0.000 1.030 254 N CA 1.601 54.689 53.050 0.063 0.000 0.849 254 N CB -0.487 38.059 38.487 0.100 0.000 1.012 254 N HN 0.201 nan 8.380 nan 0.000 0.423 255 A N 1.092 123.875 122.820 -0.061 0.000 1.883 255 A HA -0.229 4.087 4.320 -0.006 0.000 0.217 255 A C 2.212 179.730 177.584 -0.109 0.000 1.186 255 A CA 2.114 54.078 52.037 -0.122 0.000 0.624 255 A CB -0.719 18.081 19.000 -0.333 0.000 0.822 255 A HN 0.423 nan 8.150 nan 0.000 0.444 256 Q N -1.396 118.338 119.800 -0.110 0.000 2.123 256 Q HA -0.186 4.150 4.340 -0.006 0.000 0.199 256 Q C 1.805 177.784 176.000 -0.035 0.000 0.966 256 Q CA 2.188 57.942 55.803 -0.082 0.000 0.845 256 Q CB -0.944 27.745 28.738 -0.082 0.000 0.907 256 Q HN 0.634 nan 8.270 nan 0.000 0.439 257 Y N 0.574 120.824 120.300 -0.084 0.000 2.081 257 Y HA -0.215 4.331 4.550 -0.007 0.000 0.280 257 Y C 2.000 177.862 175.900 -0.063 0.000 1.163 257 Y CA 2.094 60.156 58.100 -0.063 0.000 1.135 257 Y CB -0.478 37.951 38.460 -0.051 0.000 0.970 257 Y HN 0.043 nan 8.280 nan 0.000 0.498 258 V N 0.358 120.152 119.914 -0.200 0.000 2.295 258 V HA -0.321 3.796 4.120 -0.006 0.000 0.246 258 V C 2.695 178.636 176.094 -0.256 0.000 1.049 258 V CA 1.870 64.011 62.300 -0.264 0.000 1.024 258 V CB -1.648 30.091 31.823 -0.140 0.000 0.648 258 V HN 0.566 nan 8.190 nan 0.000 0.447 259 A N 0.371 123.081 122.820 -0.182 0.000 1.978 259 A HA -0.087 4.230 4.320 -0.006 0.000 0.220 259 A C 2.126 179.620 177.584 -0.149 0.000 1.170 259 A CA 1.839 53.789 52.037 -0.145 0.000 0.636 259 A CB -0.829 18.106 19.000 -0.109 0.000 0.810 259 A HN 0.594 nan 8.150 nan 0.000 0.448 260 G N -1.035 107.654 108.800 -0.185 0.000 3.371 260 G HA2 0.428 4.385 3.960 -0.006 0.000 0.248 260 G HA3 0.428 4.385 3.960 -0.006 0.000 0.248 260 G C 0.469 175.256 174.900 -0.189 0.000 1.161 260 G CA -0.404 44.604 45.100 -0.154 0.000 0.796 260 G HN 0.362 nan 8.290 nan 0.000 0.539 261 L N 0.000 121.076 121.223 -0.245 0.000 2.949 261 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 261 L CA 0.000 54.704 54.840 -0.227 0.000 0.813 261 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502