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 3egy_1_X DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVY GFQWRHFGXX XXXXXXXXXX XGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMKLPPX HALXQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKM 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.308 177.300 0.013 0.000 1.155 26 P CA 0.000 63.105 63.100 0.008 0.000 0.800 26 P CB 0.000 31.704 31.700 0.006 0.000 0.726 27 P HA 0.171 nan 4.420 nan 0.000 0.269 27 P C -0.280 177.052 177.300 0.054 0.000 1.209 27 P CA -0.122 63.000 63.100 0.037 0.000 0.776 27 P CB 0.385 32.101 31.700 0.027 0.000 0.876 28 H N 0.839 119.894 119.070 -0.025 0.000 2.964 28 H HA 0.029 4.584 4.556 -0.001 0.000 0.328 28 H C 1.694 177.016 175.328 -0.010 0.000 1.030 28 H CA 1.036 57.047 56.048 -0.062 0.000 1.445 28 H CB 0.856 30.542 29.762 -0.127 0.000 1.449 28 H HN 0.669 nan 8.280 nan 0.000 0.581 29 G N 3.809 112.715 108.800 0.175 0.000 2.469 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 29 G C 1.378 176.563 174.900 0.475 0.000 1.136 29 G CA 0.819 46.101 45.100 0.303 0.000 0.759 29 G HN 0.774 nan 8.290 nan 0.000 0.562 30 E N 0.021 120.624 120.200 0.671 0.000 2.204 30 E HA -0.056 4.293 4.350 -0.000 0.000 0.195 30 E C 2.385 179.163 176.600 0.296 0.000 0.990 30 E CA 0.280 56.977 56.400 0.495 0.000 0.821 30 E CB -0.226 29.546 29.700 0.119 0.000 0.750 30 E HN 0.497 nan 8.360 nan 0.000 0.477 31 L N 0.498 121.828 121.223 0.179 0.000 2.263 31 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 31 L C 2.485 179.419 176.870 0.107 0.000 1.111 31 L CA 1.254 56.157 54.840 0.105 0.000 0.773 31 L CB -0.392 41.704 42.059 0.062 0.000 0.906 31 L HN 0.259 nan 8.230 nan 0.000 0.439 32 Q N -1.099 118.777 119.800 0.126 0.000 2.016 32 Q HA -0.246 4.093 4.340 -0.000 0.000 0.200 32 Q C 2.115 178.212 176.000 0.160 0.000 0.978 32 Q CA 1.945 57.797 55.803 0.081 0.000 0.833 32 Q CB -0.375 28.352 28.738 -0.018 0.000 0.895 32 Q HN 0.493 nan 8.270 nan 0.000 0.427 33 Y N 1.538 121.955 120.300 0.196 0.000 2.128 33 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 33 Y C 1.866 177.838 175.900 0.119 0.000 1.154 33 Y CA 1.529 59.748 58.100 0.198 0.000 1.149 33 Y CB -0.142 38.487 38.460 0.282 0.000 0.976 33 Y HN 0.001 nan 8.280 nan 0.000 0.505 34 L N -0.357 120.926 121.223 0.099 0.000 2.046 34 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 34 L C 2.771 179.603 176.870 -0.064 0.000 1.077 34 L CA 1.283 56.106 54.840 -0.029 0.000 0.747 34 L CB -1.293 40.806 42.059 0.066 0.000 0.896 34 L HN 0.421 nan 8.230 nan 0.000 0.432 35 G N -0.878 107.912 108.800 -0.017 0.000 2.422 35 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.218 35 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.218 35 G C 1.539 176.421 174.900 -0.029 0.000 1.146 35 G CA 0.376 45.463 45.100 -0.021 0.000 0.769 35 G HN 0.395 nan 8.290 nan 0.000 0.547 36 Q N -0.415 119.347 119.800 -0.063 0.000 2.079 36 Q HA 0.009 4.348 4.340 -0.000 0.000 0.200 36 Q C 2.619 178.564 176.000 -0.093 0.000 0.974 36 Q CA 0.708 56.475 55.803 -0.059 0.000 0.840 36 Q CB -0.124 28.570 28.738 -0.075 0.000 0.898 36 Q HN 0.352 nan 8.270 nan 0.000 0.430 37 I N 0.941 121.366 120.570 -0.240 0.000 2.163 37 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 37 I C 2.473 178.535 176.117 -0.092 0.000 1.085 37 I CA 1.628 62.800 61.300 -0.214 0.000 1.347 37 I CB -1.097 36.711 38.000 -0.321 0.000 1.044 37 I HN 0.372 nan 8.210 nan 0.000 0.408 38 Q N 0.192 119.953 119.800 -0.064 0.000 2.096 38 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 38 Q C 2.370 178.379 176.000 0.014 0.000 0.982 38 Q CA 2.013 57.804 55.803 -0.020 0.000 0.850 38 Q CB -0.242 28.491 28.738 -0.008 0.000 0.901 38 Q HN 0.567 nan 8.270 nan 0.000 0.422 39 H N -0.078 118.955 119.070 -0.061 0.000 2.353 39 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 39 H C 1.679 176.982 175.328 -0.041 0.000 1.090 39 H CA 2.184 58.204 56.048 -0.047 0.000 1.327 39 H CB -0.138 29.594 29.762 -0.050 0.000 1.383 39 H HN 0.341 nan 8.280 nan 0.000 0.508 40 I N -0.181 120.323 120.570 -0.109 0.000 2.315 40 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 40 I C 2.200 178.242 176.117 -0.126 0.000 1.117 40 I CA 0.852 62.063 61.300 -0.147 0.000 1.404 40 I CB -0.193 37.768 38.000 -0.065 0.000 1.071 40 I HN 0.256 nan 8.210 nan 0.000 0.419 41 L N 0.005 121.178 121.223 -0.085 0.000 2.056 41 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 41 L C 1.767 178.593 176.870 -0.074 0.000 1.078 41 L CA 1.044 55.848 54.840 -0.061 0.000 0.749 41 L CB -0.473 41.564 42.059 -0.036 0.000 0.901 41 L HN 0.171 nan 8.230 nan 0.000 0.433 45 V N 1.637 121.519 119.914 -0.053 0.000 2.713 45 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 45 V C 0.307 176.375 176.094 -0.044 0.000 1.052 45 V CA -1.222 61.053 62.300 -0.043 0.000 0.967 45 V CB 1.727 33.531 31.823 -0.032 0.000 1.019 45 V HN 0.687 nan 8.190 nan 0.000 0.459 46 R N 3.078 123.552 120.500 -0.042 0.000 2.449 46 R HA 0.351 4.691 4.340 -0.000 0.000 0.296 46 R C -0.272 175.997 176.300 -0.051 0.000 1.047 46 R CA 0.181 56.254 56.100 -0.045 0.000 1.018 46 R CB -0.015 30.264 30.300 -0.035 0.000 0.962 46 R HN 0.673 nan 8.270 nan 0.000 0.428 47 K N 2.107 122.466 120.400 -0.069 0.000 2.550 47 K HA 0.182 4.502 4.320 -0.000 0.000 0.252 47 K C -1.386 175.155 176.600 -0.098 0.000 0.943 47 K CA -0.655 55.585 56.287 -0.078 0.000 0.806 47 K CB 1.576 34.025 32.500 -0.085 0.000 1.289 47 K HN 0.314 nan 8.250 nan 0.000 0.435 48 D N 2.172 122.528 120.400 -0.074 0.000 2.313 48 D HA 0.076 4.716 4.640 -0.000 0.000 0.247 48 D C -0.108 176.144 176.300 -0.079 0.000 1.094 48 D CA 0.152 54.115 54.000 -0.062 0.000 0.925 48 D CB 1.219 42.001 40.800 -0.030 0.000 1.188 48 D HN 0.581 nan 8.370 nan 0.000 0.430 49 D N -1.217 119.150 120.400 -0.054 0.000 2.511 49 D HA 0.077 4.717 4.640 -0.000 0.000 0.276 49 D C 1.030 177.330 176.300 0.001 0.000 1.220 49 D CA -0.543 53.432 54.000 -0.041 0.000 1.077 49 D CB 0.527 41.334 40.800 0.011 0.000 1.126 49 D HN 0.393 nan 8.370 nan 0.000 0.583 50 R N -1.396 119.114 120.500 0.016 0.000 2.280 50 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 50 R C 1.213 177.527 176.300 0.022 0.000 1.043 50 R CA 1.490 57.601 56.100 0.019 0.000 1.006 50 R CB -0.894 29.422 30.300 0.027 0.000 0.885 50 R HN 0.556 nan 8.270 nan 0.000 0.467 51 T N -3.587 110.986 114.554 0.031 0.000 3.100 51 T HA 0.228 4.577 4.350 -0.000 0.000 0.253 51 T C 1.339 176.052 174.700 0.022 0.000 1.118 51 T CA 0.330 62.445 62.100 0.025 0.000 1.058 51 T CB 0.383 69.266 68.868 0.024 0.000 0.953 51 T HN 0.470 nan 8.240 nan 0.000 0.515 52 G N 1.060 109.873 108.800 0.023 0.000 2.137 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 52 G C 0.044 174.960 174.900 0.027 0.000 1.002 52 G CA 0.081 45.190 45.100 0.015 0.000 0.702 52 G HN 0.715 nan 8.290 nan 0.000 0.515 53 T N 0.781 115.370 114.554 0.058 0.000 2.856 53 T HA 0.580 4.929 4.350 -0.000 0.000 0.292 53 T C 0.998 175.753 174.700 0.091 0.000 0.980 53 T CA 0.337 62.495 62.100 0.097 0.000 1.091 53 T CB 1.784 70.738 68.868 0.144 0.000 0.936 53 T HN 1.020 nan 8.240 nan 0.000 0.503 54 G N 1.751 110.591 108.800 0.066 0.000 2.444 54 G HA2 0.533 4.493 3.960 -0.000 0.000 0.268 54 G HA3 0.533 4.493 3.960 -0.000 0.000 0.268 54 G C 0.024 174.893 174.900 -0.052 0.000 1.203 54 G CA -0.439 44.662 45.100 0.001 0.000 0.835 54 G HN 0.871 nan 8.290 nan 0.000 0.543 55 T N -1.112 113.357 114.554 -0.142 0.000 2.841 55 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 55 T C -0.582 174.048 174.700 -0.117 0.000 1.166 55 T CA -0.930 61.038 62.100 -0.221 0.000 1.007 55 T CB 1.382 69.996 68.868 -0.423 0.000 1.253 55 T HN 0.340 nan 8.240 nan 0.000 0.511 56 L N 1.820 122.991 121.223 -0.087 0.000 2.295 56 L HA 0.724 5.064 4.340 -0.000 0.000 0.285 56 L C 0.128 176.978 176.870 -0.034 0.000 1.035 56 L CA -0.789 54.017 54.840 -0.057 0.000 0.806 56 L CB 1.801 43.831 42.059 -0.049 0.000 1.214 56 L HN 0.839 nan 8.230 nan 0.000 0.426 57 S N 2.286 117.972 115.700 -0.023 0.000 2.536 57 S HA 0.791 5.260 4.470 -0.000 0.000 0.287 57 S C -1.083 173.533 174.600 0.026 0.000 1.101 57 S CA -0.478 57.735 58.200 0.021 0.000 0.950 57 S CB 1.861 65.066 63.200 0.008 0.000 1.056 57 S HN 0.266 nan 8.310 nan 0.000 0.481 58 V N 4.624 124.577 119.914 0.066 0.000 2.709 58 V HA 0.534 4.653 4.120 -0.000 0.000 0.308 58 V C -0.985 175.213 176.094 0.174 0.000 1.062 58 V CA -0.794 61.564 62.300 0.096 0.000 0.901 58 V CB 1.848 33.724 31.823 0.088 0.000 1.003 58 V HN 0.902 nan 8.190 nan 0.000 0.425 59 F N 3.587 123.548 119.950 0.017 0.000 2.404 59 F HA 0.706 5.233 4.527 -0.001 0.000 0.354 59 F C 0.595 176.401 175.800 0.009 0.000 1.122 59 F CA 0.620 58.628 58.000 0.012 0.000 1.080 59 F CB 1.227 40.237 39.000 0.016 0.000 1.131 59 F HN 0.813 nan 8.300 nan 0.000 0.471 60 G N 7.079 115.566 108.800 -0.522 0.000 3.391 60 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.683 60 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.683 60 G C -1.313 173.438 174.900 -0.247 0.000 1.071 60 G CA -0.600 44.203 45.100 -0.496 0.000 0.904 60 G HN 0.721 nan 8.290 nan 0.000 0.452 61 M N 1.315 120.769 119.600 -0.244 0.000 2.531 61 M HA 0.675 5.154 4.480 -0.000 0.000 0.286 61 M C -0.398 175.783 176.300 -0.198 0.000 1.232 61 M CA -0.793 54.396 55.300 -0.185 0.000 0.877 61 M CB 2.883 35.390 32.600 -0.156 0.000 1.726 61 M HN 0.690 nan 8.290 nan 0.000 0.463 62 Q N 1.095 120.800 119.800 -0.158 0.000 2.391 62 Q HA 0.844 5.184 4.340 -0.000 0.000 0.279 62 Q C -2.303 173.625 176.000 -0.120 0.000 1.028 62 Q CA -0.572 55.141 55.803 -0.151 0.000 0.836 62 Q CB 3.034 31.686 28.738 -0.144 0.000 1.414 62 Q HN 0.877 nan 8.270 nan 0.000 0.397 63 A N 2.770 125.527 122.820 -0.105 0.000 2.556 63 A HA 0.836 5.156 4.320 -0.000 0.000 0.294 63 A C -1.744 175.716 177.584 -0.208 0.000 1.091 63 A CA -0.706 51.246 52.037 -0.141 0.000 0.704 63 A CB 2.122 21.108 19.000 -0.022 0.000 1.300 63 A HN 0.690 nan 8.150 nan 0.000 0.406 64 R N 0.945 121.239 120.500 -0.344 0.000 2.532 64 R HA 0.601 4.941 4.340 -0.000 0.000 0.297 64 R C -2.193 173.873 176.300 -0.391 0.000 0.984 64 R CA -0.345 55.600 56.100 -0.257 0.000 0.884 64 R CB 1.134 31.330 30.300 -0.173 0.000 1.182 64 R HN 0.710 nan 8.270 nan 0.000 0.442 65 Y N 1.612 121.942 120.300 0.050 0.000 2.328 65 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 65 Y C 0.531 176.471 175.900 0.067 0.000 0.960 65 Y CA -0.401 57.755 58.100 0.093 0.000 1.134 65 Y CB 2.273 40.791 38.460 0.096 0.000 1.166 65 Y HN 0.531 nan 8.280 nan 0.000 0.464 66 S N 3.305 119.106 115.700 0.168 0.000 2.560 66 S HA 0.187 4.657 4.470 -0.000 0.000 0.284 66 S C 0.550 175.228 174.600 0.131 0.000 1.327 66 S CA -0.160 58.115 58.200 0.125 0.000 1.055 66 S CB 0.283 63.545 63.200 0.103 0.000 0.868 66 S HN 0.763 nan 8.310 nan 0.000 0.506 67 L N 4.150 125.448 121.223 0.125 0.000 2.808 67 L HA 0.302 4.642 4.340 -0.000 0.000 0.246 67 L C 0.595 177.557 176.870 0.153 0.000 1.153 67 L CA -0.079 54.862 54.840 0.168 0.000 0.956 67 L CB 0.013 42.166 42.059 0.156 0.000 1.270 67 L HN 0.479 nan 8.230 nan 0.000 0.528 68 R N 1.606 122.172 120.500 0.110 0.000 2.220 68 R HA 0.132 4.471 4.340 -0.000 0.000 0.340 68 R C -0.295 176.073 176.300 0.113 0.000 1.076 68 R CA -0.282 55.870 56.100 0.086 0.000 0.920 68 R CB 0.304 30.641 30.300 0.062 0.000 1.062 68 R HN 0.124 nan 8.270 nan 0.000 0.469 69 D N 1.043 121.524 120.400 0.135 0.000 3.059 69 D HA -0.206 4.434 4.640 -0.000 0.000 0.220 69 D C -0.094 176.300 176.300 0.156 0.000 1.169 69 D CA 1.849 55.931 54.000 0.135 0.000 0.902 69 D CB -0.678 40.177 40.800 0.092 0.000 1.116 69 D HN 0.835 nan 8.370 nan 0.000 0.417 70 E N -1.089 119.232 120.200 0.201 0.000 2.429 70 E HA 0.591 4.941 4.350 -0.000 0.000 0.280 70 E C -1.476 175.236 176.600 0.186 0.000 1.068 70 E CA -1.044 55.467 56.400 0.186 0.000 0.837 70 E CB 1.431 31.244 29.700 0.188 0.000 1.357 70 E HN -0.052 nan 8.360 nan 0.000 0.455 71 F N 1.862 121.727 119.950 -0.141 0.000 2.562 71 F HA 0.431 4.957 4.527 -0.000 0.000 0.319 71 F C -2.438 172.950 175.800 -0.686 0.000 1.154 71 F CA -2.398 55.391 58.000 -0.351 0.000 0.931 71 F CB 2.503 41.200 39.000 -0.505 0.000 1.198 71 F HN 0.213 nan 8.300 nan 0.000 0.444 72 P HA 0.093 nan 4.420 nan 0.000 0.226 72 P C -0.759 175.879 177.300 -1.104 0.000 1.783 72 P CA 0.025 62.053 63.100 -1.787 0.000 0.980 72 P CB 0.215 31.225 31.700 -1.151 0.000 1.967 73 L N 2.438 123.291 121.223 -0.617 0.000 2.255 73 L HA 0.241 4.580 4.340 -0.000 0.000 0.289 73 L C 0.072 177.053 176.870 0.185 0.000 1.046 73 L CA -0.674 54.045 54.840 -0.203 0.000 0.816 73 L CB 0.240 42.091 42.059 -0.347 0.000 1.197 73 L HN 0.064 nan 8.230 nan 0.000 0.427 74 L N 3.993 125.344 121.223 0.213 0.000 2.483 74 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 74 L C 1.329 178.470 176.870 0.452 0.000 1.220 74 L CA 0.417 55.485 54.840 0.380 0.000 0.833 74 L CB 0.630 42.752 42.059 0.106 0.000 1.102 74 L HN 0.814 nan 8.230 nan 0.000 0.490 75 T N -5.106 109.659 114.554 0.351 0.000 2.985 75 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 75 T C 1.349 176.180 174.700 0.219 0.000 1.021 75 T CA 0.360 62.610 62.100 0.251 0.000 0.957 75 T CB -0.069 68.902 68.868 0.171 0.000 1.047 75 T HN 0.722 nan 8.240 nan 0.000 0.511 76 T N 0.470 115.124 114.554 0.165 0.000 3.118 76 T HA 0.189 4.539 4.350 -0.000 0.000 0.260 76 T C 0.466 175.222 174.700 0.094 0.000 1.139 76 T CA 0.053 62.203 62.100 0.083 0.000 1.085 76 T CB -0.547 68.321 68.868 0.001 0.000 0.934 76 T HN 0.828 nan 8.240 nan 0.000 0.518 77 K N -0.162 120.324 120.400 0.143 0.000 2.575 77 K HA 0.480 4.800 4.320 -0.000 0.000 0.279 77 K C -1.223 175.471 176.600 0.157 0.000 0.969 77 K CA -1.289 55.077 56.287 0.130 0.000 0.868 77 K CB 1.559 34.122 32.500 0.104 0.000 1.457 77 K HN -0.038 nan 8.250 nan 0.000 0.426 78 R N 1.971 122.552 120.500 0.134 0.000 2.316 78 R HA 0.212 4.551 4.340 -0.000 0.000 0.314 78 R C -0.907 175.561 176.300 0.280 0.000 1.069 78 R CA -0.415 55.801 56.100 0.193 0.000 0.959 78 R CB 0.671 31.048 30.300 0.128 0.000 0.987 78 R HN 0.458 nan 8.270 nan 0.000 0.446 79 V N 6.058 126.214 119.914 0.404 0.000 2.567 79 V HA 0.124 4.243 4.120 -0.000 0.000 0.289 79 V C 0.062 176.389 176.094 0.388 0.000 1.049 79 V CA -0.503 61.992 62.300 0.325 0.000 0.969 79 V CB 1.127 33.082 31.823 0.220 0.000 0.995 79 V HN 0.633 nan 8.190 nan 0.000 0.471 80 F N 5.681 125.745 119.950 0.190 0.000 2.679 80 F HA 0.124 4.651 4.527 -0.001 0.000 0.351 80 F C 0.925 176.765 175.800 0.067 0.000 1.279 80 F CA -1.047 57.047 58.000 0.158 0.000 1.227 80 F CB -0.296 38.809 39.000 0.175 0.000 1.623 80 F HN 0.796 nan 8.300 nan 0.000 0.666 81 W N 4.061 125.271 121.300 -0.149 0.000 2.358 81 W HA -0.258 4.402 4.660 -0.001 0.000 0.303 81 W C 1.432 177.636 176.519 -0.524 0.000 1.208 81 W CA 1.394 58.517 57.345 -0.369 0.000 1.274 81 W CB 0.028 29.298 29.460 -0.317 0.000 1.138 81 W HN 0.408 nan 8.180 nan 0.000 0.515 82 K N 0.451 120.438 120.400 -0.689 0.000 2.103 82 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 82 K C 2.365 178.333 176.600 -1.054 0.000 1.048 82 K CA 2.162 57.963 56.287 -0.810 0.000 0.930 82 K CB -1.005 31.243 32.500 -0.419 0.000 0.716 82 K HN 0.195 nan 8.250 nan 0.000 0.444 83 G N -0.626 107.189 108.800 -1.641 0.000 2.421 83 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 83 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 83 G C 1.454 175.976 174.900 -0.630 0.000 1.143 83 G CA 0.723 45.185 45.100 -1.062 0.000 0.784 83 G HN 0.169 nan 8.290 nan 0.000 0.541 84 V N 0.758 120.117 119.914 -0.924 0.000 2.261 84 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 84 V C 2.648 178.157 176.094 -0.975 0.000 1.047 84 V CA 1.719 63.348 62.300 -1.119 0.000 1.015 84 V CB -0.483 30.622 31.823 -1.196 0.000 0.642 84 V HN 0.371 nan 8.190 nan 0.000 0.446 85 L N 0.211 120.675 121.223 -1.265 0.000 2.017 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 85 L C 2.352 178.808 176.870 -0.691 0.000 1.073 85 L CA 2.196 56.363 54.840 -1.123 0.000 0.745 85 L CB -0.769 40.498 42.059 -1.320 0.000 0.894 85 L HN 0.311 nan 8.230 nan 0.000 0.432 86 E N -0.274 119.565 120.200 -0.602 0.000 2.072 86 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 86 E C 2.189 178.592 176.600 -0.328 0.000 0.985 86 E CA 1.439 57.608 56.400 -0.385 0.000 0.801 86 E CB -0.188 29.309 29.700 -0.339 0.000 0.750 86 E HN 0.654 nan 8.360 nan 0.000 0.452 87 E N -0.347 119.609 120.200 -0.406 0.000 2.072 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 87 E C 2.022 178.247 176.600 -0.625 0.000 0.985 87 E CA 0.863 56.980 56.400 -0.470 0.000 0.801 87 E CB -0.105 29.328 29.700 -0.445 0.000 0.750 87 E HN 0.242 nan 8.360 nan 0.000 0.452 88 L N 1.126 122.042 121.223 -0.512 0.000 2.017 88 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 88 L C 2.290 179.082 176.870 -0.129 0.000 1.073 88 L CA 1.501 56.148 54.840 -0.322 0.000 0.745 88 L CB -0.487 41.392 42.059 -0.300 0.000 0.894 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 L N -2.193 118.937 121.223 -0.155 0.000 2.042 89 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 89 L C 2.390 179.306 176.870 0.077 0.000 1.076 89 L CA 1.726 56.554 54.840 -0.020 0.000 0.749 89 L CB -0.811 41.224 42.059 -0.041 0.000 0.893 89 L HN 0.495 nan 8.230 nan 0.000 0.432 90 W N 0.521 121.726 121.300 -0.158 0.000 2.335 90 W HA -0.244 4.416 4.660 -0.001 0.000 0.311 90 W C 2.347 178.889 176.519 0.039 0.000 1.213 90 W CA 1.405 58.695 57.345 -0.092 0.000 1.274 90 W CB -0.309 29.043 29.460 -0.180 0.000 1.148 90 W HN -0.008 nan 8.180 nan 0.000 0.498 91 F N 0.318 120.238 119.950 -0.051 0.000 2.102 91 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 91 F C 2.310 177.997 175.800 -0.189 0.000 1.105 91 F CA 1.261 59.057 58.000 -0.340 0.000 1.239 91 F CB -1.583 37.075 39.000 -0.569 0.000 0.991 91 F HN -0.128 nan 8.300 nan 0.000 0.474 92 I N -0.126 120.581 120.570 0.229 0.000 2.286 92 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 92 I C 2.288 178.490 176.117 0.140 0.000 1.115 92 I CA 1.260 62.722 61.300 0.269 0.000 1.392 92 I CB -0.475 37.687 38.000 0.270 0.000 1.065 92 I HN 0.071 nan 8.210 nan 0.000 0.418 93 K N 0.655 121.096 120.400 0.068 0.000 2.281 93 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 93 K C 1.419 178.019 176.600 0.001 0.000 1.046 93 K CA 1.003 57.307 56.287 0.029 0.000 0.938 93 K CB -0.308 32.192 32.500 0.001 0.000 0.737 93 K HN 0.565 nan 8.250 nan 0.000 0.458 94 G N 1.063 109.831 108.800 -0.053 0.000 2.143 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 94 G C 0.114 174.986 174.900 -0.047 0.000 0.991 94 G CA 0.469 45.562 45.100 -0.011 0.000 0.689 94 G HN 0.318 nan 8.290 nan 0.000 0.522 95 S N 0.137 115.654 115.700 -0.306 0.000 2.601 95 S HA 0.752 5.221 4.470 -0.000 0.000 0.271 95 S C 0.886 175.192 174.600 -0.491 0.000 1.305 95 S CA 0.699 58.717 58.200 -0.303 0.000 1.022 95 S CB 0.870 63.929 63.200 -0.234 0.000 0.940 95 S HN 1.127 nan 8.310 nan 0.000 0.525 135 Y N 1.311 121.458 120.300 -0.254 0.000 2.165 135 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 135 Y C 2.208 177.602 175.900 -0.844 0.000 1.155 135 Y CA 2.238 59.958 58.100 -0.633 0.000 1.164 135 Y CB -0.067 37.633 38.460 -1.266 0.000 0.978 135 Y HN 0.903 nan 8.280 nan 0.000 0.513 136 G N -1.180 107.277 108.800 -0.572 0.000 2.403 136 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 136 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 136 G C 1.471 176.322 174.900 -0.083 0.000 1.154 136 G CA 0.520 45.370 45.100 -0.417 0.000 0.784 136 G HN 0.446 nan 8.290 nan 0.000 0.538 137 F N 1.485 121.369 119.950 -0.110 0.000 2.126 137 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 137 F C 2.985 178.873 175.800 0.147 0.000 1.096 137 F CA 2.136 60.187 58.000 0.085 0.000 1.255 137 F CB -0.046 38.983 39.000 0.049 0.000 0.997 137 F HN 0.199 nan 8.300 nan 0.000 0.479 138 Q N -1.081 118.864 119.800 0.241 0.000 2.079 138 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 138 Q C 2.022 178.169 176.000 0.245 0.000 0.974 138 Q CA 1.799 57.755 55.803 0.254 0.000 0.840 138 Q CB -0.581 28.309 28.738 0.254 0.000 0.898 138 Q HN 0.477 nan 8.270 nan 0.000 0.430 139 W N 0.856 122.119 121.300 -0.062 0.000 2.350 139 W HA -0.120 4.539 4.660 -0.001 0.000 0.289 139 W C 1.812 178.262 176.519 -0.115 0.000 1.215 139 W CA 0.881 58.179 57.345 -0.078 0.000 1.236 139 W CB -0.051 29.379 29.460 -0.050 0.000 1.130 139 W HN 0.141 nan 8.180 nan 0.000 0.541 140 R N -2.217 118.282 120.500 -0.002 0.000 2.369 140 R HA 0.113 4.453 4.340 -0.000 0.000 0.210 140 R C 0.179 176.019 176.300 -0.767 0.000 0.881 140 R CA 0.577 56.458 56.100 -0.364 0.000 1.031 140 R CB -0.285 29.744 30.300 -0.452 0.000 1.184 140 R HN 0.257 nan 8.270 nan 0.000 0.581 141 H N -0.193 118.718 119.070 -0.265 0.000 2.779 141 H HA 0.154 4.709 4.556 -0.000 0.000 0.230 141 H C -0.750 174.429 175.328 -0.248 0.000 1.365 141 H CA -0.978 54.805 56.048 -0.443 0.000 1.086 141 H CB -0.156 28.957 29.762 -1.082 0.000 2.038 141 H HN -0.092 nan 8.280 nan 0.000 0.558 142 F N 2.756 122.642 119.950 -0.107 0.000 2.571 142 F HA 0.350 4.877 4.527 -0.000 0.000 0.390 142 F C 0.909 176.700 175.800 -0.015 0.000 1.043 142 F CA 1.340 59.333 58.000 -0.013 0.000 1.164 142 F CB -0.223 38.802 39.000 0.042 0.000 1.049 142 F HN 0.613 nan 8.300 nan 0.000 0.552 158 V N 1.506 121.421 119.914 0.001 0.000 2.461 158 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 158 V C -0.273 175.865 176.094 0.072 0.000 1.047 158 V CA -0.289 62.048 62.300 0.062 0.000 0.955 158 V CB 1.482 33.392 31.823 0.146 0.000 0.988 158 V HN 0.642 nan 8.190 nan 0.000 0.471 159 D N 4.340 124.743 120.400 0.004 0.000 2.435 159 D HA 0.114 4.754 4.640 -0.000 0.000 0.230 159 D C 1.165 177.471 176.300 0.010 0.000 1.215 159 D CA 0.193 54.167 54.000 -0.042 0.000 0.947 159 D CB 0.977 41.730 40.800 -0.078 0.000 1.048 159 D HN 0.595 nan 8.370 nan 0.000 0.512 160 Q N 1.860 121.687 119.800 0.044 0.000 2.124 160 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 160 Q C 1.636 177.601 176.000 -0.058 0.000 0.977 160 Q CA 0.831 56.642 55.803 0.013 0.000 0.850 160 Q CB 0.209 28.927 28.738 -0.034 0.000 0.901 160 Q HN 0.441 nan 8.270 nan 0.000 0.429 161 L N 0.775 121.956 121.223 -0.070 0.000 2.005 161 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 161 L C 2.318 179.138 176.870 -0.083 0.000 1.072 161 L CA 1.908 56.681 54.840 -0.111 0.000 0.744 161 L CB -0.629 41.405 42.059 -0.041 0.000 0.895 161 L HN 0.093 nan 8.230 nan 0.000 0.433 162 Q N -0.091 119.682 119.800 -0.045 0.000 2.084 162 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 162 Q C 2.489 178.463 176.000 -0.042 0.000 0.978 162 Q CA 1.966 57.747 55.803 -0.038 0.000 0.844 162 Q CB -0.322 28.401 28.738 -0.025 0.000 0.898 162 Q HN 0.482 nan 8.270 nan 0.000 0.426 163 R N -0.957 119.525 120.500 -0.031 0.000 2.091 163 R HA -0.131 4.208 4.340 -0.000 0.000 0.238 163 R C 2.002 178.279 176.300 -0.040 0.000 1.136 163 R CA 1.585 57.673 56.100 -0.019 0.000 0.959 163 R CB -0.344 29.962 30.300 0.009 0.000 0.856 163 R HN 0.221 nan 8.270 nan 0.000 0.437 164 V N 1.087 120.958 119.914 -0.073 0.000 2.295 164 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 164 V C 2.317 178.323 176.094 -0.148 0.000 1.049 164 V CA 2.075 64.303 62.300 -0.119 0.000 1.024 164 V CB -0.348 31.338 31.823 -0.228 0.000 0.648 164 V HN 0.343 nan 8.190 nan 0.000 0.447 165 I N 0.085 120.568 120.570 -0.145 0.000 2.127 165 I HA -0.274 3.895 4.170 -0.000 0.000 0.241 165 I C 2.281 178.356 176.117 -0.071 0.000 1.075 165 I CA 1.874 63.107 61.300 -0.112 0.000 1.334 165 I CB -0.535 37.420 38.000 -0.074 0.000 1.040 165 I HN 0.317 nan 8.210 nan 0.000 0.405 166 D N 0.253 120.622 120.400 -0.051 0.000 2.144 166 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 166 D C 2.257 178.538 176.300 -0.032 0.000 0.984 166 D CA 1.531 55.510 54.000 -0.035 0.000 0.834 166 D CB -0.381 40.404 40.800 -0.025 0.000 0.955 166 D HN 0.285 nan 8.370 nan 0.000 0.465 167 T N 0.883 115.418 114.554 -0.032 0.000 2.746 167 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 167 T C 2.220 176.903 174.700 -0.029 0.000 1.039 167 T CA 0.484 62.571 62.100 -0.022 0.000 1.142 167 T CB -0.184 68.678 68.868 -0.010 0.000 0.866 167 T HN 0.154 nan 8.240 nan 0.000 0.444 168 I N 0.742 121.285 120.570 -0.043 0.000 2.208 168 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 168 I C 2.538 178.630 176.117 -0.041 0.000 1.097 168 I CA 1.374 62.647 61.300 -0.045 0.000 1.363 168 I CB -0.239 37.720 38.000 -0.068 0.000 1.051 168 I HN 0.196 nan 8.210 nan 0.000 0.413 169 K N -0.132 120.244 120.400 -0.040 0.000 2.155 169 K HA -0.091 4.228 4.320 -0.000 0.000 0.203 169 K C 1.993 178.576 176.600 -0.030 0.000 1.052 169 K CA 1.880 58.146 56.287 -0.035 0.000 0.948 169 K CB -0.112 32.368 32.500 -0.034 0.000 0.728 169 K HN 0.492 nan 8.250 nan 0.000 0.448 170 T N -2.837 111.701 114.554 -0.026 0.000 3.023 170 T HA 0.033 4.383 4.350 -0.000 0.000 0.249 170 T C 0.670 175.357 174.700 -0.022 0.000 1.050 170 T CA -0.024 62.063 62.100 -0.022 0.000 1.088 170 T CB 0.082 68.939 68.868 -0.017 0.000 0.946 170 T HN 0.060 nan 8.240 nan 0.000 0.480 171 N N 1.498 120.184 118.700 -0.024 0.000 2.751 171 N HA 0.210 4.949 4.740 -0.000 0.000 0.234 171 N C -2.449 173.040 175.510 -0.035 0.000 1.403 171 N CA -1.458 51.577 53.050 -0.026 0.000 0.747 171 N CB 1.806 40.282 38.487 -0.018 0.000 1.326 171 N HN -0.035 nan 8.380 nan 0.000 0.532 172 P HA -0.073 nan 4.420 nan 0.000 0.225 172 P C 0.183 177.425 177.300 -0.097 0.000 1.148 172 P CA 0.976 64.037 63.100 -0.064 0.000 0.779 172 P CB 0.412 32.071 31.700 -0.068 0.000 0.780 173 D N -0.464 119.885 120.400 -0.085 0.000 2.347 173 D HA -0.047 4.592 4.640 -0.000 0.000 0.215 173 D C 0.707 176.966 176.300 -0.068 0.000 0.976 173 D CA 0.583 54.523 54.000 -0.100 0.000 0.884 173 D CB -0.609 40.151 40.800 -0.068 0.000 0.915 173 D HN 0.204 nan 8.370 nan 0.000 0.526 174 D N 0.755 121.132 120.400 -0.038 0.000 2.493 174 D HA -0.031 4.608 4.640 -0.000 0.000 0.240 174 D C 0.836 177.144 176.300 0.014 0.000 1.142 174 D CA 0.131 54.127 54.000 -0.007 0.000 0.872 174 D CB 0.717 41.519 40.800 0.003 0.000 1.173 174 D HN 0.025 nan 8.370 nan 0.000 0.467 175 R N 2.408 122.924 120.500 0.028 0.000 2.310 175 R HA 0.096 4.436 4.340 -0.000 0.000 0.202 175 R C 0.839 177.169 176.300 0.049 0.000 0.933 175 R CA 0.264 56.395 56.100 0.051 0.000 1.054 175 R CB 0.483 30.810 30.300 0.044 0.000 0.985 175 R HN 0.229 nan 8.270 nan 0.000 0.489 176 R N 0.542 121.069 120.500 0.044 0.000 2.652 176 R HA 0.260 4.600 4.340 -0.000 0.000 0.372 176 R C -0.272 176.063 176.300 0.057 0.000 1.104 176 R CA -0.124 56.002 56.100 0.043 0.000 1.072 176 R CB 0.524 30.846 30.300 0.036 0.000 1.367 176 R HN 0.078 nan 8.270 nan 0.000 0.577 177 I N 2.227 122.846 120.570 0.083 0.000 2.268 177 I HA 0.177 4.347 4.170 -0.000 0.000 0.298 177 I C -0.245 175.976 176.117 0.173 0.000 1.185 177 I CA 0.360 61.734 61.300 0.122 0.000 1.548 177 I CB -0.180 37.913 38.000 0.156 0.000 1.492 177 I HN 0.042 nan 8.210 nan 0.000 0.711 178 I N 4.843 125.476 120.570 0.104 0.000 2.545 178 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 178 I C -0.266 175.867 176.117 0.026 0.000 1.040 178 I CA -0.480 60.855 61.300 0.058 0.000 1.068 178 I CB 2.356 40.361 38.000 0.008 0.000 1.251 178 I HN 0.465 nan 8.210 nan 0.000 0.424 182 W N 1.754 123.035 121.300 -0.032 0.000 2.627 182 W HA 0.356 5.016 4.660 -0.000 0.000 0.339 182 W C 0.004 176.602 176.519 0.133 0.000 1.058 182 W CA -0.717 56.697 57.345 0.116 0.000 1.223 182 W CB 1.943 31.462 29.460 0.099 0.000 1.389 182 W HN 0.843 nan 8.180 nan 0.000 0.541 183 N N 3.279 122.094 118.700 0.191 0.000 2.431 183 N HA 0.062 4.802 4.740 -0.000 0.000 0.265 183 N C -1.638 173.979 175.510 0.179 0.000 1.184 183 N CA -1.138 51.942 53.050 0.049 0.000 0.943 183 N CB 1.426 39.799 38.487 -0.190 0.000 1.080 183 N HN -0.008 nan 8.380 nan 0.000 0.477 184 P HA -0.147 nan 4.420 nan 0.000 0.219 184 P C 1.002 178.359 177.300 0.095 0.000 1.146 184 P CA 1.241 64.425 63.100 0.141 0.000 0.808 184 P CB 0.135 31.908 31.700 0.122 0.000 0.779 185 R N -0.485 120.063 120.500 0.079 0.000 2.189 185 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 185 R C 1.059 177.402 176.300 0.072 0.000 1.092 185 R CA 1.472 57.609 56.100 0.061 0.000 0.989 185 R CB -1.089 29.239 30.300 0.047 0.000 0.876 185 R HN 0.099 nan 8.270 nan 0.000 0.457 186 D N 1.282 121.745 120.400 0.105 0.000 2.269 186 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 186 D C 2.023 178.389 176.300 0.109 0.000 0.963 186 D CA 0.702 54.777 54.000 0.126 0.000 0.864 186 D CB 0.002 40.921 40.800 0.199 0.000 0.936 186 D HN 0.267 nan 8.370 nan 0.000 0.505 187 L N 1.140 122.416 121.223 0.088 0.000 2.017 187 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 187 L C -0.285 176.597 176.870 0.020 0.000 1.073 187 L CA 1.175 56.036 54.840 0.036 0.000 0.745 187 L CB -1.808 40.257 42.059 0.009 0.000 0.894 187 L HN 0.110 nan 8.230 nan 0.000 0.432 188 P HA -0.043 nan 4.420 nan 0.000 0.245 188 P C 1.645 178.959 177.300 0.024 0.000 1.206 188 P CA 0.566 63.676 63.100 0.016 0.000 0.781 188 P CB 0.278 31.985 31.700 0.012 0.000 0.994 189 L N -0.658 120.587 121.223 0.038 0.000 2.156 189 L HA 0.149 4.488 4.340 -0.000 0.000 0.208 189 L C 1.573 178.468 176.870 0.041 0.000 1.095 189 L CA 1.386 56.250 54.840 0.041 0.000 0.770 189 L CB -0.575 41.516 42.059 0.053 0.000 0.914 189 L HN 0.131 nan 8.230 nan 0.000 0.439 190 M N -3.383 116.246 119.600 0.047 0.000 2.732 190 M HA 0.339 4.819 4.480 -0.000 0.000 0.272 190 M C -1.205 175.121 176.300 0.043 0.000 1.203 190 M CA -0.955 54.373 55.300 0.046 0.000 0.841 190 M CB 1.805 34.440 32.600 0.059 0.000 1.685 190 M HN -0.389 nan 8.290 nan 0.000 0.492 191 K N 1.632 122.055 120.400 0.038 0.000 2.350 191 K HA 0.485 4.805 4.320 -0.000 0.000 0.279 191 K C -0.519 176.113 176.600 0.054 0.000 1.027 191 K CA -0.336 55.970 56.287 0.033 0.000 0.969 191 K CB 0.317 32.833 32.500 0.027 0.000 0.954 191 K HN 0.731 nan 8.250 nan 0.000 0.474 192 L N 2.469 123.721 121.223 0.047 0.000 3.943 192 L HA -0.209 4.131 4.340 -0.000 0.000 0.529 192 L C -1.822 175.144 176.870 0.160 0.000 1.173 192 L CA -0.607 54.286 54.840 0.088 0.000 0.737 192 L CB -1.515 40.597 42.059 0.088 0.000 1.321 192 L HN 0.548 nan 8.230 nan 0.000 0.794 193 P HA 0.263 nan 4.420 nan 0.000 0.272 193 P C -2.045 175.527 177.300 0.454 0.000 1.223 193 P CA -1.016 62.251 63.100 0.278 0.000 0.784 193 P CB 0.185 32.060 31.700 0.292 0.000 0.923 197 A N 0.962 123.600 122.820 -0.303 0.000 2.486 197 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 197 A C -1.444 176.033 177.584 -0.178 0.000 1.048 197 A CA -0.130 51.775 52.037 -0.220 0.000 0.696 197 A CB 1.326 20.247 19.000 -0.132 0.000 1.278 197 A HN 0.606 nan 8.150 nan 0.000 0.405 201 F N 2.433 122.415 119.950 0.052 0.000 2.432 201 F HA 0.678 5.205 4.527 -0.000 0.000 0.329 201 F C -0.496 175.397 175.800 0.155 0.000 1.076 201 F CA -0.494 57.561 58.000 0.092 0.000 1.018 201 F CB 1.356 40.388 39.000 0.054 0.000 1.201 201 F HN 0.512 nan 8.300 nan 0.000 0.489 202 Y N 1.013 121.422 120.300 0.182 0.000 2.479 202 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 202 Y C -1.953 173.999 175.900 0.087 0.000 1.055 202 Y CA -1.033 57.121 58.100 0.091 0.000 1.023 202 Y CB 1.608 40.093 38.460 0.041 0.000 1.287 202 Y HN 0.345 nan 8.280 nan 0.000 0.447 203 V N 6.885 126.602 119.914 -0.329 0.000 2.531 203 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 203 V C -1.195 174.644 176.094 -0.426 0.000 1.034 203 V CA -0.803 61.362 62.300 -0.224 0.000 0.865 203 V CB 1.431 33.183 31.823 -0.118 0.000 0.995 203 V HN 0.636 nan 8.190 nan 0.000 0.424 204 V N 4.465 124.268 119.914 -0.186 0.000 2.932 204 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 204 V C 0.139 176.221 176.094 -0.021 0.000 1.147 204 V CA -0.547 61.679 62.300 -0.124 0.000 0.951 204 V CB 2.116 33.903 31.823 -0.060 0.000 1.031 204 V HN 1.038 nan 8.190 nan 0.000 0.426 205 N N 3.594 122.280 118.700 -0.022 0.000 2.727 205 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 205 N C 0.448 175.957 175.510 -0.002 0.000 1.048 205 N CA 0.612 53.660 53.050 -0.003 0.000 0.714 205 N CB -0.693 37.804 38.487 0.016 0.000 0.959 205 N HN 0.918 nan 8.380 nan 0.000 0.544 206 S N -1.838 113.854 115.700 -0.014 0.000 3.476 206 S HA -0.235 4.234 4.470 -0.000 0.000 0.309 206 S C -0.193 174.407 174.600 -0.000 0.000 1.222 206 S CA 1.415 59.608 58.200 -0.012 0.000 0.922 206 S CB -0.672 62.521 63.200 -0.012 0.000 1.023 206 S HN 0.614 nan 8.310 nan 0.000 0.591 207 E N -0.086 120.123 120.200 0.016 0.000 2.187 207 E HA 0.542 4.891 4.350 -0.000 0.000 0.268 207 E C -0.628 176.013 176.600 0.069 0.000 0.896 207 E CA -0.880 55.542 56.400 0.038 0.000 0.766 207 E CB 1.568 31.301 29.700 0.056 0.000 1.142 207 E HN 0.151 nan 8.360 nan 0.000 0.408 208 L N 2.452 123.720 121.223 0.076 0.000 2.257 208 L HA 0.300 4.640 4.340 -0.000 0.000 0.290 208 L C -0.768 176.219 176.870 0.195 0.000 1.044 208 L CA 0.155 55.079 54.840 0.140 0.000 0.810 208 L CB 1.056 43.187 42.059 0.119 0.000 1.193 208 L HN 0.355 nan 8.230 nan 0.000 0.425 209 S N 3.573 119.432 115.700 0.264 0.000 2.638 209 S HA 0.655 5.125 4.470 -0.000 0.000 0.298 209 S C -0.966 173.765 174.600 0.218 0.000 1.111 209 S CA -0.633 57.700 58.200 0.221 0.000 1.027 209 S CB 1.550 64.837 63.200 0.146 0.000 1.064 209 S HN 0.823 nan 8.310 nan 0.000 0.525 210 C N 2.134 121.504 119.300 0.118 0.000 2.535 210 C HA 0.663 5.122 4.460 -0.000 0.000 0.319 210 C C -0.947 173.970 174.990 -0.122 0.000 1.171 210 C CA -0.396 58.552 59.018 -0.116 0.000 1.394 210 C CB 0.819 28.530 27.740 -0.049 0.000 1.990 210 C HN 0.971 nan 8.230 nan 0.000 0.466 211 Q N 3.990 123.634 119.800 -0.260 0.000 2.333 211 Q HA 0.660 4.999 4.340 -0.000 0.000 0.265 211 Q C -1.496 174.360 176.000 -0.240 0.000 0.989 211 Q CA -0.611 55.034 55.803 -0.263 0.000 0.842 211 Q CB 1.600 30.212 28.738 -0.209 0.000 1.262 211 Q HN 0.825 nan 8.270 nan 0.000 0.451 212 L N 4.960 126.045 121.223 -0.230 0.000 2.282 212 L HA 0.445 4.784 4.340 -0.000 0.000 0.288 212 L C -1.881 174.950 176.870 -0.065 0.000 1.033 212 L CA -0.416 54.319 54.840 -0.174 0.000 0.807 212 L CB 1.041 42.977 42.059 -0.205 0.000 1.209 212 L HN 0.682 nan 8.230 nan 0.000 0.423 213 Y N 4.370 124.575 120.300 -0.159 0.000 2.328 213 Y HA 0.541 5.091 4.550 -0.001 0.000 0.337 213 Y C -0.701 175.122 175.900 -0.129 0.000 0.966 213 Y CA -0.333 57.689 58.100 -0.129 0.000 1.136 213 Y CB 1.083 39.458 38.460 -0.142 0.000 1.170 213 Y HN 0.668 nan 8.280 nan 0.000 0.470 214 Q N 5.694 125.242 119.800 -0.420 0.000 2.337 214 Q HA 0.316 4.656 4.340 -0.000 0.000 0.266 214 Q C 0.723 176.493 176.000 -0.384 0.000 1.023 214 Q CA -0.939 54.690 55.803 -0.291 0.000 0.829 214 Q CB 2.036 30.694 28.738 -0.135 0.000 1.306 214 Q HN 0.881 nan 8.270 nan 0.000 0.449 215 R N 0.053 120.490 120.500 -0.104 0.000 2.189 215 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 215 R C 0.206 176.558 176.300 0.085 0.000 1.092 215 R CA 0.975 57.119 56.100 0.073 0.000 0.989 215 R CB 0.156 30.577 30.300 0.202 0.000 0.876 215 R HN 0.450 nan 8.270 nan 0.000 0.457 216 S N -1.256 114.491 115.700 0.078 0.000 2.550 216 S HA 0.674 5.143 4.470 -0.000 0.000 0.270 216 S C -0.680 173.997 174.600 0.128 0.000 1.145 216 S CA -0.466 57.839 58.200 0.176 0.000 0.852 216 S CB 2.161 65.553 63.200 0.320 0.000 1.119 216 S HN 0.286 nan 8.310 nan 0.000 0.465 217 G N 0.492 109.311 108.800 0.033 0.000 2.732 217 G HA2 0.505 4.465 3.960 -0.000 0.000 0.295 217 G HA3 0.505 4.465 3.960 -0.000 0.000 0.295 217 G C -1.702 172.965 174.900 -0.390 0.000 1.456 217 G CA -0.589 44.473 45.100 -0.064 0.000 1.050 217 G HN 0.717 nan 8.290 nan 0.000 0.525 218 D N 3.357 123.651 120.400 -0.177 0.000 2.359 218 D HA 0.091 4.731 4.640 -0.000 0.000 0.250 218 D C 1.584 177.905 176.300 0.036 0.000 1.264 218 D CA -0.515 53.409 54.000 -0.126 0.000 0.911 218 D CB 0.762 41.719 40.800 0.263 0.000 1.056 218 D HN 0.108 nan 8.370 nan 0.000 0.499 219 M N 2.718 122.305 119.600 -0.022 0.000 2.159 219 M HA -0.012 4.467 4.480 -0.000 0.000 0.263 219 M C 1.918 178.401 176.300 0.305 0.000 1.063 219 M CA 0.952 56.335 55.300 0.139 0.000 1.110 219 M CB -1.008 31.608 32.600 0.027 0.000 1.374 219 M HN 0.502 nan 8.290 nan 0.000 0.411 220 G N -0.321 108.661 108.800 0.304 0.000 2.404 220 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.214 220 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.214 220 G C 1.662 176.671 174.900 0.182 0.000 1.189 220 G CA 0.314 45.587 45.100 0.289 0.000 0.789 220 G HN 0.366 nan 8.290 nan 0.000 0.533 221 L N -0.227 121.110 121.223 0.189 0.000 2.262 221 L HA 0.256 4.596 4.340 -0.000 0.000 0.197 221 L C 3.021 179.980 176.870 0.149 0.000 1.073 221 L CA 0.894 55.803 54.840 0.115 0.000 0.800 221 L CB -0.134 41.980 42.059 0.092 0.000 0.987 221 L HN 0.325 nan 8.230 nan 0.000 0.470 222 G N -1.025 107.884 108.800 0.181 0.000 2.411 222 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 222 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 222 G C 1.522 176.585 174.900 0.271 0.000 1.166 222 G CA 0.570 45.785 45.100 0.192 0.000 0.802 222 G HN 0.114 nan 8.290 nan 0.000 0.533 223 V N 2.079 122.158 119.914 0.275 0.000 2.287 223 V HA -0.113 4.006 4.120 -0.000 0.000 0.248 223 V C 0.332 176.561 176.094 0.226 0.000 1.053 223 V CA 2.317 64.822 62.300 0.343 0.000 1.027 223 V CB -0.980 31.072 31.823 0.382 0.000 0.646 223 V HN 0.273 nan 8.190 nan 0.000 0.447 224 P HA -0.187 nan 4.420 nan 0.000 0.215 224 P C 1.706 179.036 177.300 0.050 0.000 1.153 224 P CA 1.518 64.581 63.100 -0.063 0.000 0.853 224 P CB -0.116 31.524 31.700 -0.101 0.000 0.788 225 F N 0.542 120.500 119.950 0.012 0.000 2.102 225 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 225 F C 1.742 177.543 175.800 0.000 0.000 1.105 225 F CA 1.719 59.729 58.000 0.016 0.000 1.239 225 F CB -0.743 38.285 39.000 0.047 0.000 0.991 225 F HN -0.131 nan 8.300 nan 0.000 0.474 226 N N 0.246 119.128 118.700 0.303 0.000 2.244 226 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 226 N C 1.866 177.380 175.510 0.005 0.000 1.016 226 N CA 1.216 54.413 53.050 0.246 0.000 0.866 226 N CB -0.109 38.594 38.487 0.359 0.000 0.980 226 N HN 0.286 nan 8.380 nan 0.000 0.430 227 I N 1.121 121.633 120.570 -0.096 0.000 2.163 227 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 227 I C 2.475 178.286 176.117 -0.508 0.000 1.085 227 I CA 0.983 62.112 61.300 -0.285 0.000 1.347 227 I CB -0.328 37.487 38.000 -0.308 0.000 1.044 227 I HN 0.173 nan 8.210 nan 0.000 0.408 228 A N 0.234 122.839 122.820 -0.359 0.000 1.877 228 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 228 A C 2.490 179.949 177.584 -0.209 0.000 1.186 228 A CA 2.218 54.101 52.037 -0.256 0.000 0.620 228 A CB -0.828 18.127 19.000 -0.075 0.000 0.822 228 A HN 0.416 nan 8.150 nan 0.000 0.443 229 S N -0.903 114.589 115.700 -0.348 0.000 2.353 229 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 229 S C 1.827 176.169 174.600 -0.431 0.000 1.035 229 S CA 1.859 59.812 58.200 -0.412 0.000 1.025 229 S CB -0.664 62.284 63.200 -0.419 0.000 0.902 229 S HN 0.670 nan 8.310 nan 0.000 0.440 230 Y N 1.484 121.580 120.300 -0.340 0.000 2.395 230 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 230 Y C 2.595 178.160 175.900 -0.559 0.000 1.123 230 Y CA 0.268 58.117 58.100 -0.419 0.000 1.227 230 Y CB -0.680 37.481 38.460 -0.500 0.000 1.012 230 Y HN 0.262 nan 8.280 nan 0.000 0.552 231 A N 0.007 122.426 122.820 -0.669 0.000 1.902 231 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 231 A C 2.145 179.803 177.584 0.122 0.000 1.181 231 A CA 1.635 53.435 52.037 -0.394 0.000 0.623 231 A CB -0.993 17.516 19.000 -0.819 0.000 0.818 231 A HN 0.414 nan 8.150 nan 0.000 0.443 232 L N -0.653 120.674 121.223 0.172 0.000 2.017 232 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 232 L C 2.236 179.146 176.870 0.067 0.000 1.073 232 L CA 2.143 57.090 54.840 0.179 0.000 0.745 232 L CB -0.754 41.276 42.059 -0.048 0.000 0.894 232 L HN 0.331 nan 8.230 nan 0.000 0.432 233 L N -0.671 120.552 121.223 -0.000 0.000 2.043 233 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 233 L C 2.323 179.297 176.870 0.173 0.000 1.075 233 L CA 2.589 57.466 54.840 0.061 0.000 0.752 233 L CB -1.111 40.998 42.059 0.083 0.000 0.891 233 L HN 0.410 nan 8.230 nan 0.000 0.432 234 T N -1.756 112.953 114.554 0.259 0.000 2.777 234 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 234 T C 1.707 176.550 174.700 0.239 0.000 1.040 234 T CA 1.778 64.066 62.100 0.314 0.000 1.141 234 T CB -0.543 68.517 68.868 0.321 0.000 0.868 234 T HN 0.363 nan 8.240 nan 0.000 0.444 235 Y N 1.133 121.525 120.300 0.152 0.000 2.165 235 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 235 Y C 2.604 178.591 175.900 0.146 0.000 1.155 235 Y CA 1.278 59.476 58.100 0.163 0.000 1.164 235 Y CB -0.375 38.195 38.460 0.182 0.000 0.978 235 Y HN 0.142 nan 8.280 nan 0.000 0.513 236 M N -0.681 119.042 119.600 0.205 0.000 2.067 236 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 236 M C 2.069 178.518 176.300 0.248 0.000 1.069 236 M CA 1.797 57.125 55.300 0.048 0.000 1.117 236 M CB -0.513 31.939 32.600 -0.246 0.000 1.334 236 M HN 0.234 nan 8.290 nan 0.000 0.407 237 I N 0.156 120.810 120.570 0.140 0.000 2.286 237 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 237 I C 2.726 178.891 176.117 0.080 0.000 1.115 237 I CA 1.145 62.483 61.300 0.063 0.000 1.392 237 I CB -0.732 37.178 38.000 -0.150 0.000 1.065 237 I HN 0.265 nan 8.210 nan 0.000 0.418 238 A N 0.146 123.023 122.820 0.096 0.000 1.933 238 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 238 A C 2.365 180.009 177.584 0.100 0.000 1.175 238 A CA 1.735 53.809 52.037 0.061 0.000 0.628 238 A CB -1.061 17.941 19.000 0.002 0.000 0.814 238 A HN 0.510 nan 8.150 nan 0.000 0.444 239 H N 0.694 119.833 119.070 0.114 0.000 2.321 239 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 239 H C 1.992 177.396 175.328 0.126 0.000 1.087 239 H CA 2.049 58.191 56.048 0.156 0.000 1.319 239 H CB -0.128 29.817 29.762 0.305 0.000 1.379 239 H HN 0.607 nan 8.280 nan 0.000 0.501 240 I N 0.200 120.908 120.570 0.230 0.000 2.761 240 I HA -0.065 4.105 4.170 -0.000 0.000 0.261 240 I C 1.716 177.830 176.117 -0.005 0.000 1.198 240 I CA 1.547 62.902 61.300 0.093 0.000 1.482 240 I CB -0.530 37.558 38.000 0.147 0.000 1.100 240 I HN 0.152 nan 8.210 nan 0.000 0.445 241 T N -2.136 112.416 114.554 -0.004 0.000 3.086 241 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 241 T C 1.505 176.176 174.700 -0.048 0.000 1.074 241 T CA 0.333 62.414 62.100 -0.031 0.000 0.988 241 T CB -0.021 68.828 68.868 -0.033 0.000 0.988 241 T HN 0.672 nan 8.240 nan 0.000 0.530 242 G N 1.353 110.110 108.800 -0.072 0.000 2.198 242 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 242 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 242 G C -0.166 174.702 174.900 -0.053 0.000 1.025 242 G CA 0.382 45.431 45.100 -0.085 0.000 0.769 242 G HN 0.640 nan 8.290 nan 0.000 0.507 243 L N -1.310 119.891 121.223 -0.036 0.000 2.332 243 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 243 L C 0.663 177.517 176.870 -0.026 0.000 1.016 243 L CA -1.197 53.629 54.840 -0.023 0.000 0.809 243 L CB 1.391 43.444 42.059 -0.010 0.000 1.280 243 L HN -0.005 nan 8.230 nan 0.000 0.447 244 K N 1.190 121.574 120.400 -0.026 0.000 2.130 244 K HA 0.382 4.702 4.320 -0.000 0.000 0.268 244 K C -2.458 174.097 176.600 -0.075 0.000 0.983 244 K CA -1.651 54.606 56.287 -0.050 0.000 0.893 244 K CB 0.959 33.443 32.500 -0.027 0.000 1.066 244 K HN 0.195 nan 8.250 nan 0.000 0.450 245 P HA -0.045 nan 4.420 nan 0.000 0.268 245 P C -0.155 177.116 177.300 -0.049 0.000 1.204 245 P CA 0.115 63.102 63.100 -0.190 0.000 0.768 245 P CB 1.039 32.393 31.700 -0.576 0.000 0.842 246 G N 2.445 111.265 108.800 0.034 0.000 2.606 246 G HA2 0.128 4.088 3.960 -0.000 0.000 0.213 246 G HA3 0.128 4.088 3.960 -0.000 0.000 0.213 246 G C -0.487 174.464 174.900 0.084 0.000 2.020 246 G CA 0.084 45.225 45.100 0.067 0.000 0.814 246 G HN 0.398 nan 8.290 nan 0.000 0.685 247 D N -0.595 119.864 120.400 0.098 0.000 2.340 247 D HA 0.453 5.092 4.640 -0.000 0.000 0.240 247 D C -1.629 174.775 176.300 0.172 0.000 1.001 247 D CA -0.362 53.701 54.000 0.105 0.000 0.888 247 D CB 2.706 43.522 40.800 0.027 0.000 1.310 247 D HN 0.057 nan 8.370 nan 0.000 0.474 248 F N 1.880 121.864 119.950 0.058 0.000 2.411 248 F HA 0.478 5.005 4.527 -0.000 0.000 0.352 248 F C -1.060 174.792 175.800 0.087 0.000 1.123 248 F CA -0.831 57.200 58.000 0.052 0.000 1.044 248 F CB 0.559 39.581 39.000 0.037 0.000 1.135 248 F HN 0.116 nan 8.300 nan 0.000 0.461 249 I N 6.224 126.410 120.570 -0.640 0.000 2.339 249 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 249 I C -0.588 175.052 176.117 -0.794 0.000 0.994 249 I CA -0.300 60.676 61.300 -0.540 0.000 1.191 249 I CB 1.342 39.160 38.000 -0.304 0.000 1.343 249 I HN 0.590 nan 8.210 nan 0.000 0.458 250 H N 5.021 123.702 119.070 -0.648 0.000 2.551 250 H HA 0.504 5.060 4.556 -0.000 0.000 0.321 250 H C -0.999 174.175 175.328 -0.256 0.000 1.028 250 H CA -0.498 55.272 56.048 -0.464 0.000 1.215 250 H CB 0.904 30.577 29.762 -0.149 0.000 1.414 250 H HN 0.560 nan 8.280 nan 0.000 0.480 251 T N 5.860 120.308 114.554 -0.177 0.000 2.823 251 T HA 0.321 4.671 4.350 -0.000 0.000 0.279 251 T C -0.877 173.518 174.700 -0.508 0.000 0.998 251 T CA -0.691 61.241 62.100 -0.281 0.000 0.994 251 T CB 1.241 70.031 68.868 -0.130 0.000 0.960 251 T HN 0.240 nan 8.240 nan 0.000 0.448 252 L N 1.888 122.796 121.223 -0.524 0.000 2.354 252 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 252 L C 1.060 177.593 176.870 -0.562 0.000 1.005 252 L CA -0.123 54.382 54.840 -0.560 0.000 0.819 252 L CB 1.585 43.405 42.059 -0.399 0.000 1.311 252 L HN 0.811 nan 8.230 nan 0.000 0.423 253 G N 0.540 109.051 108.800 -0.483 0.000 2.535 253 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.210 253 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.210 253 G C -0.213 174.727 174.900 0.066 0.000 1.593 253 G CA 0.053 45.031 45.100 -0.202 0.000 0.948 253 G HN 0.573 nan 8.290 nan 0.000 0.476 254 D N 1.752 122.335 120.400 0.305 0.000 2.359 254 D HA 0.443 5.083 4.640 -0.000 0.000 0.250 254 D C 0.073 176.511 176.300 0.230 0.000 1.264 254 D CA -0.261 53.937 54.000 0.330 0.000 0.911 254 D CB 0.464 41.423 40.800 0.265 0.000 1.056 254 D HN 0.298 nan 8.370 nan 0.000 0.499 255 A N 5.586 128.470 122.820 0.107 0.000 2.302 255 A HA 0.463 4.782 4.320 -0.000 0.000 0.295 255 A C -0.174 177.427 177.584 0.029 0.000 1.235 255 A CA -0.515 51.514 52.037 -0.013 0.000 0.876 255 A CB 0.283 19.248 19.000 -0.059 0.000 1.133 255 A HN 0.732 nan 8.150 nan 0.000 0.533 256 H N 0.772 119.822 119.070 -0.033 0.000 2.895 256 H HA 0.671 5.227 4.556 -0.001 0.000 0.373 256 H C -1.717 173.555 175.328 -0.094 0.000 1.174 256 H CA -1.192 54.796 56.048 -0.100 0.000 1.144 256 H CB 1.244 30.888 29.762 -0.197 0.000 1.793 256 H HN 0.414 nan 8.280 nan 0.000 0.551 257 I N 2.527 123.082 120.570 -0.025 0.000 2.378 257 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 257 I C -0.549 175.510 176.117 -0.097 0.000 0.992 257 I CA -0.846 60.454 61.300 0.000 0.000 1.154 257 I CB 1.115 39.132 38.000 0.028 0.000 1.315 257 I HN 0.439 nan 8.210 nan 0.000 0.448 258 Y N 5.144 125.420 120.300 -0.040 0.000 2.497 258 Y HA -0.019 4.531 4.550 -0.000 0.000 0.334 258 Y C 1.114 176.919 175.900 -0.159 0.000 1.199 258 Y CA -0.210 57.778 58.100 -0.186 0.000 1.425 258 Y CB 0.595 38.763 38.460 -0.488 0.000 1.291 258 Y HN 0.482 nan 8.280 nan 0.000 0.562 259 L N 2.198 123.449 121.223 0.048 0.000 2.079 259 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 259 L C 1.641 178.542 176.870 0.052 0.000 1.081 259 L CA 1.559 56.419 54.840 0.034 0.000 0.752 259 L CB -0.781 41.296 42.059 0.031 0.000 0.896 259 L HN 0.663 nan 8.230 nan 0.000 0.433 260 N N -1.485 117.242 118.700 0.045 0.000 2.494 260 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 260 N C 1.473 177.113 175.510 0.218 0.000 1.076 260 N CA 0.656 53.760 53.050 0.091 0.000 0.908 260 N CB -0.209 38.323 38.487 0.075 0.000 0.967 260 N HN 0.586 nan 8.380 nan 0.000 0.449 261 H N -0.808 118.330 119.070 0.113 0.000 2.553 261 H HA 0.239 4.795 4.556 -0.001 0.000 0.265 261 H C 1.626 176.998 175.328 0.073 0.000 0.964 261 H CA -0.222 55.887 56.048 0.100 0.000 1.156 261 H CB 0.631 30.478 29.762 0.141 0.000 1.411 261 H HN 0.116 nan 8.280 nan 0.000 0.558 262 I N 0.916 121.586 120.570 0.167 0.000 2.179 262 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 262 I C 2.414 178.575 176.117 0.073 0.000 1.088 262 I CA 1.264 62.621 61.300 0.095 0.000 1.357 262 I CB 0.065 38.098 38.000 0.055 0.000 1.051 262 I HN 0.193 nan 8.210 nan 0.000 0.409 263 E N 0.603 120.845 120.200 0.071 0.000 2.047 263 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 263 E C -0.413 176.216 176.600 0.048 0.000 0.987 263 E CA 1.460 57.889 56.400 0.049 0.000 0.799 263 E CB -1.336 28.390 29.700 0.042 0.000 0.752 263 E HN 0.289 nan 8.360 nan 0.000 0.449 264 P HA -0.171 nan 4.420 nan 0.000 0.215 264 P C 1.303 178.631 177.300 0.046 0.000 1.157 264 P CA 1.221 64.349 63.100 0.046 0.000 0.874 264 P CB -0.051 31.674 31.700 0.043 0.000 0.790 265 L N -0.784 120.479 121.223 0.066 0.000 2.046 265 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 265 L C 2.396 179.285 176.870 0.030 0.000 1.077 265 L CA 1.690 56.566 54.840 0.060 0.000 0.747 265 L CB -0.796 41.306 42.059 0.072 0.000 0.896 265 L HN -0.048 nan 8.230 nan 0.000 0.432 266 K N 0.048 120.463 120.400 0.025 0.000 2.103 266 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 266 K C 2.033 178.634 176.600 0.002 0.000 1.048 266 K CA 1.431 57.723 56.287 0.009 0.000 0.930 266 K CB -0.223 32.283 32.500 0.011 0.000 0.716 266 K HN 0.259 nan 8.250 nan 0.000 0.444 267 I N 0.788 121.361 120.570 0.005 0.000 2.233 267 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 267 I C 2.762 178.865 176.117 -0.023 0.000 1.093 267 I CA 1.072 62.368 61.300 -0.006 0.000 1.380 267 I CB -0.160 37.841 38.000 0.001 0.000 1.067 267 I HN 0.210 nan 8.210 nan 0.000 0.413 268 Q N 1.041 120.836 119.800 -0.009 0.000 2.152 268 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 268 Q C 2.279 178.258 176.000 -0.034 0.000 0.985 268 Q CA 1.656 57.448 55.803 -0.019 0.000 0.863 268 Q CB -0.132 28.634 28.738 0.047 0.000 0.904 268 Q HN 0.511 nan 8.270 nan 0.000 0.422 269 L N 0.279 121.493 121.223 -0.015 0.000 2.353 269 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 269 L C 2.138 178.984 176.870 -0.041 0.000 1.133 269 L CA 0.985 55.812 54.840 -0.022 0.000 0.798 269 L CB -0.191 41.858 42.059 -0.018 0.000 0.922 269 L HN 0.360 nan 8.230 nan 0.000 0.445 270 Q N -0.433 119.336 119.800 -0.052 0.000 2.435 270 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 270 Q C 0.300 176.243 176.000 -0.094 0.000 0.956 270 Q CA 0.330 56.099 55.803 -0.056 0.000 0.917 270 Q CB 0.238 28.951 28.738 -0.041 0.000 0.997 270 Q HN 0.432 nan 8.270 nan 0.000 0.497 271 R N 1.172 121.569 120.500 -0.171 0.000 2.297 271 R HA 0.196 4.536 4.340 -0.000 0.000 0.308 271 R C -0.434 175.735 176.300 -0.217 0.000 1.029 271 R CA -0.227 55.664 56.100 -0.347 0.000 0.929 271 R CB 0.933 30.767 30.300 -0.777 0.000 1.046 271 R HN 0.062 nan 8.270 nan 0.000 0.461 272 E N 4.218 124.373 120.200 -0.075 0.000 2.259 272 E HA 0.190 4.540 4.350 -0.000 0.000 0.281 272 E C -2.182 174.451 176.600 0.055 0.000 1.027 272 E CA -2.199 54.203 56.400 0.003 0.000 0.838 272 E CB 0.912 30.634 29.700 0.037 0.000 1.066 272 E HN 0.212 nan 8.360 nan 0.000 0.401 273 P HA 0.038 nan 4.420 nan 0.000 0.267 273 P C -1.063 176.118 177.300 -0.197 0.000 1.200 273 P CA 0.051 62.977 63.100 -0.290 0.000 0.772 273 P CB 0.612 31.806 31.700 -0.845 0.000 0.855 274 R N 3.157 123.588 120.500 -0.114 0.000 2.758 274 R HA 0.524 4.864 4.340 -0.000 0.000 0.265 274 R C -2.247 174.142 176.300 0.148 0.000 1.016 274 R CA -2.191 53.908 56.100 -0.001 0.000 1.040 274 R CB -0.612 29.680 30.300 -0.013 0.000 1.152 274 R HN 0.302 nan 8.270 nan 0.000 0.503 275 P HA -0.093 nan 4.420 nan 0.000 0.263 275 P C -0.595 176.836 177.300 0.219 0.000 1.175 275 P CA 0.429 63.614 63.100 0.143 0.000 0.761 275 P CB 0.249 32.004 31.700 0.090 0.000 0.794 276 F N 4.708 124.758 119.950 0.168 0.000 2.545 276 F HA 0.120 4.647 4.527 -0.000 0.000 0.348 276 F C -0.995 174.872 175.800 0.113 0.000 1.163 276 F CA -1.575 56.518 58.000 0.155 0.000 1.331 276 F CB -0.958 38.080 39.000 0.062 0.000 1.138 276 F HN 0.325 nan 8.300 nan 0.000 0.602 277 P HA 0.159 nan 4.420 nan 0.000 0.286 277 P C -1.204 176.146 177.300 0.084 0.000 1.293 277 P CA -0.437 62.755 63.100 0.154 0.000 0.770 277 P CB 0.921 32.653 31.700 0.053 0.000 1.206 278 K N -0.608 119.789 120.400 -0.006 0.000 2.208 278 K HA 0.565 4.885 4.320 -0.000 0.000 0.247 278 K C -0.695 175.775 176.600 -0.217 0.000 0.953 278 K CA -0.937 55.332 56.287 -0.030 0.000 0.837 278 K CB 1.234 33.741 32.500 0.012 0.000 1.131 278 K HN 0.248 nan 8.250 nan 0.000 0.431 279 L N 1.861 122.905 121.223 -0.299 0.000 2.322 279 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 279 L C -0.886 175.868 176.870 -0.194 0.000 1.014 279 L CA -0.170 54.365 54.840 -0.508 0.000 0.815 279 L CB 1.167 42.578 42.059 -1.081 0.000 1.247 279 L HN 0.464 nan 8.230 nan 0.000 0.421 280 R N 5.453 125.870 120.500 -0.139 0.000 2.445 280 R HA 0.578 4.918 4.340 -0.000 0.000 0.308 280 R C -1.177 175.085 176.300 -0.064 0.000 0.961 280 R CA -0.778 55.297 56.100 -0.040 0.000 0.862 280 R CB 1.744 32.019 30.300 -0.041 0.000 1.144 280 R HN 0.639 nan 8.270 nan 0.000 0.447 281 I N 4.362 124.894 120.570 -0.064 0.000 2.336 281 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 281 I C 1.212 177.240 176.117 -0.148 0.000 0.991 281 I CA -0.224 60.932 61.300 -0.239 0.000 1.227 281 I CB 1.479 39.270 38.000 -0.348 0.000 1.366 281 I HN 0.495 nan 8.210 nan 0.000 0.466 282 L N 5.733 126.849 121.223 -0.178 0.000 2.592 282 L HA 0.297 4.636 4.340 -0.000 0.000 0.227 282 L C 0.888 177.720 176.870 -0.064 0.000 1.127 282 L CA 0.365 55.151 54.840 -0.090 0.000 0.884 282 L CB -0.287 41.724 42.059 -0.079 0.000 1.065 282 L HN 0.555 nan 8.230 nan 0.000 0.457 283 R N -0.028 120.424 120.500 -0.080 0.000 2.739 283 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 283 R C -1.077 175.238 176.300 0.024 0.000 1.010 283 R CA -0.855 55.218 56.100 -0.044 0.000 0.897 283 R CB 2.142 32.392 30.300 -0.083 0.000 1.236 283 R HN -0.283 nan 8.270 nan 0.000 0.466 284 K N 2.416 122.853 120.400 0.062 0.000 2.248 284 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 284 K C -1.085 175.561 176.600 0.076 0.000 1.054 284 K CA -0.245 56.131 56.287 0.148 0.000 0.903 284 K CB 1.060 33.587 32.500 0.045 0.000 1.077 284 K HN 0.321 nan 8.250 nan 0.000 0.474 285 V N 4.163 124.176 119.914 0.165 0.000 2.555 285 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 285 V C 0.993 177.011 176.094 -0.126 0.000 1.038 285 V CA -0.587 61.614 62.300 -0.164 0.000 0.887 285 V CB 1.845 33.253 31.823 -0.691 0.000 0.991 285 V HN 0.748 nan 8.190 nan 0.000 0.434 286 E N 1.531 121.636 120.200 -0.158 0.000 2.290 286 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 286 E C -0.089 176.451 176.600 -0.100 0.000 0.948 286 E CA 0.197 56.535 56.400 -0.105 0.000 0.895 286 E CB 0.574 30.228 29.700 -0.077 0.000 0.865 286 E HN 0.398 nan 8.360 nan 0.000 0.486 287 K N 0.971 121.288 120.400 -0.139 0.000 2.316 287 K HA 0.212 4.532 4.320 -0.000 0.000 0.251 287 K C 0.682 177.224 176.600 -0.097 0.000 0.934 287 K CA -0.518 55.721 56.287 -0.080 0.000 0.802 287 K CB 2.433 34.904 32.500 -0.050 0.000 1.171 287 K HN -0.081 nan 8.250 nan 0.000 0.426 288 I N 1.692 122.289 120.570 0.045 0.000 2.315 288 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 288 I C 1.032 177.293 176.117 0.240 0.000 1.125 288 I CA 1.912 63.348 61.300 0.227 0.000 1.392 288 I CB 0.139 38.263 38.000 0.206 0.000 1.065 288 I HN 0.541 nan 8.210 nan 0.000 0.424 289 D N 0.094 120.560 120.400 0.109 0.000 2.347 289 D HA -0.087 4.552 4.640 -0.000 0.000 0.215 289 D C 1.109 177.456 176.300 0.078 0.000 0.976 289 D CA 0.653 54.718 54.000 0.108 0.000 0.884 289 D CB -0.090 40.749 40.800 0.065 0.000 0.915 289 D HN 0.452 nan 8.370 nan 0.000 0.526 290 D N -0.213 120.178 120.400 -0.015 0.000 2.349 290 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 290 D C 0.445 176.718 176.300 -0.045 0.000 1.016 290 D CA -0.014 53.946 54.000 -0.067 0.000 0.870 290 D CB 0.039 40.747 40.800 -0.153 0.000 0.917 290 D HN 0.111 nan 8.370 nan 0.000 0.524 291 F N 1.403 121.400 119.950 0.079 0.000 2.459 291 F HA 0.221 4.748 4.527 -0.000 0.000 0.346 291 F C 1.139 177.016 175.800 0.128 0.000 1.128 291 F CA 0.196 58.263 58.000 0.111 0.000 1.268 291 F CB 0.673 39.829 39.000 0.260 0.000 1.161 291 F HN -0.473 nan 8.300 nan 0.000 0.583 292 K N 0.385 121.003 120.400 0.363 0.000 2.480 292 K HA 0.625 4.945 4.320 -0.000 0.000 0.258 292 K C 0.380 177.157 176.600 0.295 0.000 0.990 292 K CA -0.648 55.781 56.287 0.236 0.000 0.857 292 K CB 1.907 34.482 32.500 0.125 0.000 1.384 292 K HN 0.491 nan 8.250 nan 0.000 0.446 293 A N 1.067 123.992 122.820 0.174 0.000 1.978 293 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 293 A C 1.242 178.950 177.584 0.206 0.000 1.170 293 A CA 1.738 53.865 52.037 0.149 0.000 0.636 293 A CB -0.507 18.492 19.000 -0.002 0.000 0.810 293 A HN 0.797 nan 8.150 nan 0.000 0.448 294 E N 0.673 120.951 120.200 0.129 0.000 2.418 294 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 294 E C 0.777 177.403 176.600 0.043 0.000 1.026 294 E CA 0.840 57.289 56.400 0.083 0.000 0.862 294 E CB -0.149 29.578 29.700 0.044 0.000 0.799 294 E HN 0.532 nan 8.360 nan 0.000 0.518 295 D N -0.226 120.180 120.400 0.009 0.000 2.348 295 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 295 D C -0.345 175.684 176.300 -0.452 0.000 0.970 295 D CA 0.665 54.515 54.000 -0.249 0.000 0.889 295 D CB 0.084 40.654 40.800 -0.384 0.000 0.912 295 D HN 0.153 nan 8.370 nan 0.000 0.524 296 F N 0.268 120.213 119.950 -0.008 0.000 2.495 296 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 296 F C 0.306 176.085 175.800 -0.035 0.000 1.103 296 F CA -1.044 56.934 58.000 -0.038 0.000 0.949 296 F CB 1.843 40.835 39.000 -0.013 0.000 1.142 296 F HN -0.382 nan 8.300 nan 0.000 0.457 297 Q N 3.878 123.709 119.800 0.051 0.000 2.269 297 Q HA 0.417 4.757 4.340 -0.000 0.000 0.263 297 Q C -1.862 174.015 176.000 -0.205 0.000 0.983 297 Q CA -0.623 55.155 55.803 -0.041 0.000 0.777 297 Q CB 1.493 30.212 28.738 -0.033 0.000 1.273 297 Q HN 0.589 nan 8.270 nan 0.000 0.440 298 I N 3.642 124.003 120.570 -0.350 0.000 2.416 298 I HA 0.199 4.368 4.170 -0.000 0.000 0.288 298 I C -0.037 175.928 176.117 -0.254 0.000 1.051 298 I CA 0.301 61.284 61.300 -0.527 0.000 1.375 298 I CB 0.941 38.380 38.000 -0.935 0.000 1.407 298 I HN 0.780 nan 8.210 nan 0.000 0.516 299 E N 3.767 123.856 120.200 -0.185 0.000 2.222 299 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 299 E C 0.418 177.006 176.600 -0.020 0.000 0.884 299 E CA -0.622 55.734 56.400 -0.074 0.000 0.764 299 E CB 1.927 31.595 29.700 -0.052 0.000 1.169 299 E HN 0.809 nan 8.360 nan 0.000 0.413 300 G N 2.239 111.050 108.800 0.020 0.000 2.160 300 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 300 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 300 G C -0.645 174.327 174.900 0.120 0.000 1.022 300 G CA 0.009 45.142 45.100 0.054 0.000 0.741 300 G HN 0.489 nan 8.290 nan 0.000 0.508 301 Y N 1.554 121.828 120.300 -0.043 0.000 2.452 301 Y HA 0.505 5.055 4.550 -0.001 0.000 0.348 301 Y C 0.413 176.307 175.900 -0.010 0.000 0.985 301 Y CA -1.398 56.686 58.100 -0.027 0.000 1.214 301 Y CB 0.497 38.910 38.460 -0.078 0.000 1.136 301 Y HN 0.267 nan 8.280 nan 0.000 0.523 302 N N 8.732 127.299 118.700 -0.222 0.000 2.752 302 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 302 N C -3.292 172.001 175.510 -0.361 0.000 1.562 302 N CA -1.561 51.332 53.050 -0.261 0.000 0.788 302 N CB 1.231 39.650 38.487 -0.113 0.000 1.192 302 N HN 0.296 nan 8.380 nan 0.000 0.503 303 P HA 0.228 nan 4.420 nan 0.000 0.278 303 P C -0.287 176.867 177.300 -0.244 0.000 1.258 303 P CA -0.136 62.723 63.100 -0.401 0.000 0.811 303 P CB 1.224 32.593 31.700 -0.552 0.000 1.063 304 H N -0.004 119.005 119.070 -0.103 0.000 2.801 304 H HA 0.121 4.677 4.556 -0.000 0.000 0.377 304 H C -1.730 173.569 175.328 -0.049 0.000 1.304 304 H CA -0.500 55.513 56.048 -0.059 0.000 1.451 304 H CB -0.660 29.086 29.762 -0.028 0.000 1.474 304 H HN 0.287 nan 8.280 nan 0.000 0.620 305 P HA -0.046 nan 4.420 nan 0.000 0.268 305 P C -0.250 177.085 177.300 0.059 0.000 1.208 305 P CA 0.140 63.270 63.100 0.050 0.000 0.777 305 P CB 0.220 31.946 31.700 0.042 0.000 0.875 306 T N 2.614 117.194 114.554 0.043 0.000 2.891 306 T HA 0.036 4.385 4.350 -0.000 0.000 0.296 306 T C 0.501 175.218 174.700 0.029 0.000 1.025 306 T CA 0.751 62.875 62.100 0.041 0.000 1.149 306 T CB -0.596 68.284 68.868 0.020 0.000 1.007 306 T HN 0.175 nan 8.240 nan 0.000 0.528 307 I N 4.033 124.621 120.570 0.030 0.000 2.355 307 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 307 I C 0.307 176.418 176.117 -0.010 0.000 0.999 307 I CA -1.133 60.174 61.300 0.013 0.000 1.163 307 I CB 1.260 39.272 38.000 0.020 0.000 1.316 307 I HN 0.246 nan 8.210 nan 0.000 0.454 308 K N 7.517 127.904 120.400 -0.021 0.000 2.339 308 K HA 0.461 4.780 4.320 -0.000 0.000 0.286 308 K C -0.212 176.351 176.600 -0.063 0.000 1.050 308 K CA -0.014 56.249 56.287 -0.040 0.000 0.956 308 K CB 1.002 33.483 32.500 -0.031 0.000 0.990 308 K HN 0.538 nan 8.250 nan 0.000 0.475 309 M N 0.000 119.530 119.600 -0.117 0.000 2.572 309 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 309 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 309 M CB 0.000 32.223 32.600 -0.629 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411