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 1uu3_1_A DATA FIRST_RESID 73 DATA SEQUENCE QPRKKRPEDF KFGKILGEGS FSTVVLAREL ATSREYAIKI LEKRHIIKEN DATA SEQUENCE KVPYVTRERD VMSRLDHPFF VKLYFTFQDD EKLYFGLSYA KNGELLKYIR DATA SEQUENCE KIGSFDETCT RFYTAEIVSA LEYLHGKGII HRDLKPENIL LNEDMHIQIT DATA SEQUENCE DFGTAKVLXX XXXXXXXXXF VGTAQYVSPE LLTEKSACKS SDLWALGCII DATA SEQUENCE YQLVAGLPPF RAGNEYLIFQ KIIKLEYDFP EKFFPKARDL VEKLLVLDAT DATA SEQUENCE KRLGCEEMEG YGPLKAHPFF ESVTWENLHQ QTPPKLTA 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 73 Q HA 0.000 nan 4.340 nan 0.000 0.214 73 Q C 0.000 176.016 176.000 0.027 0.000 1.003 73 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 73 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 74 P HA 0.449 nan 4.420 nan 0.000 0.269 74 P C -0.478 176.821 177.300 -0.000 0.000 1.217 74 P CA -0.218 62.891 63.100 0.014 0.000 0.783 74 P CB 0.238 31.952 31.700 0.024 0.000 0.898 75 R N 1.310 121.793 120.500 -0.028 0.000 2.583 75 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 75 R C 0.483 176.751 176.300 -0.052 0.000 0.998 75 R CA -0.038 56.036 56.100 -0.043 0.000 1.081 75 R CB -0.869 29.388 30.300 -0.071 0.000 0.940 75 R HN 0.511 nan 8.270 nan 0.000 0.413 76 K N 2.148 122.531 120.400 -0.029 0.000 2.484 76 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 76 K C -0.142 176.374 176.600 -0.140 0.000 1.013 76 K CA 0.740 57.016 56.287 -0.019 0.000 1.029 76 K CB 0.404 32.920 32.500 0.028 0.000 0.902 76 K HN 0.688 nan 8.250 nan 0.000 0.481 77 K N 3.537 123.803 120.400 -0.223 0.000 2.107 77 K HA 0.359 4.678 4.320 -0.000 0.000 0.251 77 K C -0.144 175.898 176.600 -0.929 0.000 1.012 77 K CA -0.429 55.547 56.287 -0.517 0.000 0.920 77 K CB 0.936 33.095 32.500 -0.568 0.000 1.033 77 K HN 0.523 nan 8.250 nan 0.000 0.478 78 R N 0.399 120.327 120.500 -0.954 0.000 2.836 78 R HA 0.203 4.543 4.340 -0.000 0.000 0.269 78 R C -2.185 173.761 176.300 -0.591 0.000 1.010 78 R CA -1.997 53.590 56.100 -0.855 0.000 0.930 78 R CB 0.981 31.070 30.300 -0.352 0.000 1.218 78 R HN 0.267 nan 8.270 nan 0.000 0.473 79 P HA -0.182 nan 4.420 nan 0.000 0.216 79 P C 0.216 177.671 177.300 0.259 0.000 1.150 79 P CA 1.336 64.549 63.100 0.189 0.000 0.843 79 P CB 0.305 32.084 31.700 0.131 0.000 0.787 80 E N -0.908 119.326 120.200 0.057 0.000 2.478 80 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 80 E C 1.170 177.728 176.600 -0.069 0.000 1.046 80 E CA 0.685 57.102 56.400 0.029 0.000 0.870 80 E CB -1.029 28.661 29.700 -0.018 0.000 0.818 80 E HN 0.328 nan 8.360 nan 0.000 0.527 81 D N -0.688 119.596 120.400 -0.193 0.000 2.363 81 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 81 D C -0.296 175.579 176.300 -0.709 0.000 0.994 81 D CA 0.491 54.191 54.000 -0.499 0.000 0.890 81 D CB 0.143 40.475 40.800 -0.780 0.000 0.906 81 D HN 0.138 nan 8.370 nan 0.000 0.530 82 F N 0.020 119.880 119.950 -0.149 0.000 2.577 82 F HA 0.316 4.843 4.527 -0.000 0.000 0.318 82 F C 0.512 176.214 175.800 -0.162 0.000 1.065 82 F CA -1.250 56.610 58.000 -0.234 0.000 0.929 82 F CB 1.907 40.578 39.000 -0.547 0.000 1.237 82 F HN -0.523 nan 8.300 nan 0.000 0.468 83 K N 2.794 123.214 120.400 0.034 0.000 2.292 83 K HA 0.429 4.749 4.320 -0.000 0.000 0.270 83 K C -1.396 175.219 176.600 0.025 0.000 1.062 83 K CA -0.314 56.016 56.287 0.072 0.000 0.916 83 K CB 0.308 32.841 32.500 0.055 0.000 1.166 83 K HN 0.453 nan 8.250 nan 0.000 0.458 84 F N 1.906 121.945 119.950 0.148 0.000 2.429 84 F HA 0.301 4.828 4.527 -0.000 0.000 0.348 84 F C 1.384 177.228 175.800 0.074 0.000 1.109 84 F CA 0.559 58.627 58.000 0.113 0.000 1.232 84 F CB 1.353 40.418 39.000 0.110 0.000 1.157 84 F HN 0.681 nan 8.300 nan 0.000 0.564 85 G N 1.592 110.518 108.800 0.211 0.000 3.286 85 G HA2 0.356 4.316 3.960 -0.000 0.000 0.166 85 G HA3 0.356 4.316 3.960 -0.000 0.000 0.166 85 G C -0.959 174.005 174.900 0.108 0.000 1.155 85 G CA -0.918 44.254 45.100 0.121 0.000 0.871 85 G HN 0.582 nan 8.290 nan 0.000 0.637 86 K N -0.146 120.291 120.400 0.061 0.000 2.258 86 K HA 0.354 4.674 4.320 -0.000 0.000 0.264 86 K C -0.386 176.245 176.600 0.052 0.000 1.007 86 K CA -0.318 56.000 56.287 0.052 0.000 0.941 86 K CB 1.231 33.755 32.500 0.040 0.000 0.966 86 K HN 0.245 nan 8.250 nan 0.000 0.480 87 I N 3.782 124.380 120.570 0.048 0.000 2.517 87 I HA -0.096 4.073 4.170 -0.000 0.000 0.285 87 I C 1.264 177.406 176.117 0.043 0.000 1.106 87 I CA -0.158 61.168 61.300 0.043 0.000 1.402 87 I CB 0.431 38.449 38.000 0.030 0.000 1.399 87 I HN 0.636 nan 8.210 nan 0.000 0.535 88 L N 5.893 127.145 121.223 0.048 0.000 2.095 88 L HA 0.214 4.554 4.340 -0.000 0.000 0.204 88 L C 1.097 178.006 176.870 0.065 0.000 1.080 88 L CA 0.478 55.358 54.840 0.066 0.000 0.759 88 L CB -0.347 41.764 42.059 0.087 0.000 0.914 88 L HN 0.813 nan 8.230 nan 0.000 0.439 89 G N -0.814 108.018 108.800 0.054 0.000 2.466 89 G HA2 0.415 4.374 3.960 -0.000 0.000 0.291 89 G HA3 0.415 4.374 3.960 -0.000 0.000 0.291 89 G C -1.776 173.143 174.900 0.032 0.000 1.460 89 G CA -0.621 44.505 45.100 0.044 0.000 0.791 89 G HN -0.045 nan 8.290 nan 0.000 0.505 90 E N -0.750 119.462 120.200 0.021 0.000 2.222 90 E HA 0.610 4.959 4.350 -0.000 0.000 0.267 90 E C 0.139 176.744 176.600 0.008 0.000 0.884 90 E CA -0.762 55.642 56.400 0.006 0.000 0.764 90 E CB 2.467 32.163 29.700 -0.007 0.000 1.169 90 E HN 0.712 nan 8.360 nan 0.000 0.413 91 G N 0.041 108.844 108.800 0.005 0.000 2.932 91 G HA2 0.247 4.207 3.960 -0.000 0.000 0.283 91 G HA3 0.247 4.207 3.960 -0.000 0.000 0.283 91 G C 0.761 175.630 174.900 -0.052 0.000 1.336 91 G CA -0.393 44.710 45.100 0.005 0.000 1.056 91 G HN 0.489 nan 8.290 nan 0.000 0.522 92 S N -1.229 114.407 115.700 -0.107 0.000 2.402 92 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 92 S C 1.198 175.441 174.600 -0.594 0.000 1.021 92 S CA 1.155 59.131 58.200 -0.373 0.000 0.974 92 S CB -0.263 62.640 63.200 -0.495 0.000 0.800 92 S HN 0.368 nan 8.310 nan 0.000 0.484 93 F N 1.850 121.814 119.950 0.023 0.000 2.729 93 F HA 0.431 4.957 4.527 -0.000 0.000 0.315 93 F C 0.796 176.583 175.800 -0.023 0.000 1.102 93 F CA -0.222 57.770 58.000 -0.012 0.000 1.204 93 F CB 0.771 39.689 39.000 -0.136 0.000 1.052 93 F HN 0.302 nan 8.300 nan 0.000 0.551 94 S N -1.437 114.317 115.700 0.091 0.000 2.588 94 S HA 0.747 5.217 4.470 -0.000 0.000 0.269 94 S C -0.772 173.822 174.600 -0.010 0.000 1.157 94 S CA -0.656 57.551 58.200 0.012 0.000 0.824 94 S CB 2.328 65.530 63.200 0.003 0.000 1.126 94 S HN -0.149 nan 8.310 nan 0.000 0.464 95 T N 1.291 115.821 114.554 -0.040 0.000 2.881 95 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 95 T C -1.023 173.671 174.700 -0.011 0.000 1.000 95 T CA -0.544 61.543 62.100 -0.022 0.000 0.978 95 T CB 1.533 70.378 68.868 -0.038 0.000 0.997 95 T HN 0.682 nan 8.240 nan 0.000 0.443 96 V N 3.677 123.606 119.914 0.025 0.000 2.394 96 V HA 0.578 4.698 4.120 -0.000 0.000 0.282 96 V C -0.244 175.888 176.094 0.062 0.000 1.031 96 V CA -0.593 61.739 62.300 0.052 0.000 0.881 96 V CB 1.416 33.285 31.823 0.076 0.000 0.982 96 V HN 0.708 nan 8.190 nan 0.000 0.451 97 V N 5.716 125.684 119.914 0.091 0.000 2.656 97 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 97 V C -0.293 175.856 176.094 0.092 0.000 1.051 97 V CA -0.792 61.580 62.300 0.120 0.000 0.893 97 V CB 1.931 33.888 31.823 0.223 0.000 0.999 97 V HN 0.693 nan 8.190 nan 0.000 0.426 98 L N 4.273 125.497 121.223 0.002 0.000 2.416 98 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 98 L C 0.253 177.106 176.870 -0.029 0.000 1.161 98 L CA 0.613 55.378 54.840 -0.125 0.000 0.845 98 L CB 0.745 42.636 42.059 -0.280 0.000 1.119 98 L HN 0.910 nan 8.230 nan 0.000 0.464 99 A N 5.732 128.514 122.820 -0.063 0.000 2.486 99 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 99 A C -0.910 176.709 177.584 0.059 0.000 1.048 99 A CA -0.799 51.168 52.037 -0.117 0.000 0.696 99 A CB 1.120 19.829 19.000 -0.484 0.000 1.278 99 A HN 0.716 nan 8.150 nan 0.000 0.405 100 R N 1.520 122.066 120.500 0.077 0.000 2.295 100 R HA 0.363 4.702 4.340 -0.000 0.000 0.324 100 R C -0.436 175.959 176.300 0.158 0.000 0.968 100 R CA -0.316 55.856 56.100 0.120 0.000 0.837 100 R CB 0.955 31.281 30.300 0.045 0.000 1.133 100 R HN 0.871 nan 8.270 nan 0.000 0.450 101 E N 4.557 124.862 120.200 0.175 0.000 2.324 101 E HA -0.010 4.340 4.350 -0.000 0.000 0.271 101 E C 0.600 177.101 176.600 -0.163 0.000 1.028 101 E CA -0.145 56.164 56.400 -0.152 0.000 0.890 101 E CB 0.810 30.464 29.700 -0.077 0.000 1.004 101 E HN 0.689 nan 8.360 nan 0.000 0.431 102 L N 4.007 125.084 121.223 -0.244 0.000 2.083 102 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 102 L C 2.247 179.041 176.870 -0.126 0.000 1.083 102 L CA 1.286 56.038 54.840 -0.146 0.000 0.752 102 L CB -0.363 41.607 42.059 -0.148 0.000 0.899 102 L HN 0.673 nan 8.230 nan 0.000 0.433 103 A N -0.544 122.175 122.820 -0.168 0.000 2.066 103 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 103 A C 2.158 179.693 177.584 -0.081 0.000 1.157 103 A CA 1.868 53.831 52.037 -0.123 0.000 0.670 103 A CB -0.477 18.433 19.000 -0.150 0.000 0.804 103 A HN 0.522 nan 8.150 nan 0.000 0.453 104 T N -7.192 107.321 114.554 -0.069 0.000 2.969 104 T HA 0.259 4.608 4.350 -0.000 0.000 0.258 104 T C 0.777 175.463 174.700 -0.023 0.000 0.962 104 T CA 1.107 63.188 62.100 -0.032 0.000 0.903 104 T CB 0.208 69.073 68.868 -0.005 0.000 1.177 104 T HN 0.809 nan 8.240 nan 0.000 0.511 105 S N 0.704 116.388 115.700 -0.026 0.000 3.261 105 S HA -0.191 4.279 4.470 -0.000 0.000 0.287 105 S C 0.269 174.859 174.600 -0.016 0.000 1.281 105 S CA 0.463 58.654 58.200 -0.015 0.000 1.053 105 S CB -1.434 61.759 63.200 -0.012 0.000 1.251 105 S HN 0.810 nan 8.310 nan 0.000 0.659 106 R N 1.444 121.929 120.500 -0.025 0.000 2.543 106 R HA 0.312 4.652 4.340 -0.000 0.000 0.277 106 R C 0.225 176.454 176.300 -0.119 0.000 1.074 106 R CA 0.167 56.194 56.100 -0.121 0.000 1.076 106 R CB 0.406 30.570 30.300 -0.226 0.000 0.993 106 R HN 0.468 nan 8.270 nan 0.000 0.459 107 E N 2.310 122.407 120.200 -0.172 0.000 2.197 107 E HA 0.194 4.543 4.350 -0.000 0.000 0.281 107 E C -1.107 175.365 176.600 -0.213 0.000 0.995 107 E CA -0.349 56.003 56.400 -0.079 0.000 0.808 107 E CB 1.192 30.909 29.700 0.028 0.000 1.093 107 E HN 0.369 nan 8.360 nan 0.000 0.394 108 Y N -0.014 120.334 120.300 0.080 0.000 2.524 108 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 108 Y C 0.090 175.990 175.900 -0.001 0.000 1.012 108 Y CA -1.069 57.078 58.100 0.078 0.000 1.068 108 Y CB 1.816 40.353 38.460 0.129 0.000 1.249 108 Y HN 0.525 nan 8.280 nan 0.000 0.468 109 A N 3.902 126.858 122.820 0.226 0.000 2.310 109 A HA 0.563 4.883 4.320 -0.000 0.000 0.300 109 A C -0.590 177.075 177.584 0.134 0.000 1.269 109 A CA -0.328 51.789 52.037 0.134 0.000 0.909 109 A CB -0.629 18.500 19.000 0.215 0.000 1.144 109 A HN 0.691 nan 8.150 nan 0.000 0.540 110 I N 2.829 123.463 120.570 0.106 0.000 2.321 110 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 110 I C 0.390 176.563 176.117 0.093 0.000 0.998 110 I CA -0.399 60.962 61.300 0.102 0.000 1.227 110 I CB 1.536 39.628 38.000 0.153 0.000 1.368 110 I HN 0.674 nan 8.210 nan 0.000 0.466 111 K N 7.844 128.275 120.400 0.052 0.000 2.227 111 K HA 0.581 4.901 4.320 -0.000 0.000 0.280 111 K C -1.078 175.403 176.600 -0.199 0.000 1.041 111 K CA -0.356 55.916 56.287 -0.025 0.000 0.905 111 K CB 0.898 33.418 32.500 0.033 0.000 1.068 111 K HN 0.553 nan 8.250 nan 0.000 0.470 112 I N 5.963 126.396 120.570 -0.229 0.000 2.406 112 I HA 0.309 4.478 4.170 -0.000 0.000 0.290 112 I C -1.126 174.782 176.117 -0.348 0.000 0.999 112 I CA -1.123 59.931 61.300 -0.409 0.000 1.124 112 I CB 1.445 39.218 38.000 -0.377 0.000 1.289 112 I HN 0.450 nan 8.210 nan 0.000 0.441 113 L N 5.584 126.554 121.223 -0.422 0.000 2.381 113 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 113 L C -0.115 176.628 176.870 -0.211 0.000 0.997 113 L CA -0.472 54.215 54.840 -0.254 0.000 0.818 113 L CB 1.801 43.697 42.059 -0.273 0.000 1.310 113 L HN 0.507 nan 8.230 nan 0.000 0.416 114 E N 2.149 122.304 120.200 -0.075 0.000 2.167 114 E HA 0.170 4.519 4.350 -0.000 0.000 0.284 114 E C 0.215 176.822 176.600 0.011 0.000 1.016 114 E CA -0.261 56.118 56.400 -0.035 0.000 0.817 114 E CB 1.024 30.737 29.700 0.022 0.000 1.080 114 E HN 0.526 nan 8.360 nan 0.000 0.397 115 K N 3.310 123.704 120.400 -0.011 0.000 2.032 115 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 115 K C 2.080 178.704 176.600 0.040 0.000 1.048 115 K CA 1.292 57.583 56.287 0.006 0.000 0.927 115 K CB -0.010 32.495 32.500 0.010 0.000 0.712 115 K HN 0.419 nan 8.250 nan 0.000 0.441 116 R N 0.299 120.832 120.500 0.055 0.000 2.091 116 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 116 R C 2.273 178.655 176.300 0.137 0.000 1.136 116 R CA 1.618 57.763 56.100 0.074 0.000 0.959 116 R CB -0.227 30.107 30.300 0.057 0.000 0.856 116 R HN 0.419 nan 8.270 nan 0.000 0.437 117 H N -0.452 118.643 119.070 0.041 0.000 2.357 117 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 117 H C 1.852 177.256 175.328 0.126 0.000 1.082 117 H CA 1.232 57.335 56.048 0.091 0.000 1.342 117 H CB 0.283 30.105 29.762 0.101 0.000 1.389 117 H HN 0.152 nan 8.280 nan 0.000 0.511 118 I N 1.135 121.726 120.570 0.036 0.000 2.286 118 I HA -0.250 3.919 4.170 -0.000 0.000 0.248 118 I C 2.506 178.585 176.117 -0.064 0.000 1.115 118 I CA 1.074 62.314 61.300 -0.100 0.000 1.392 118 I CB -0.865 37.090 38.000 -0.074 0.000 1.065 118 I HN 0.373 nan 8.210 nan 0.000 0.418 119 I N 0.511 121.082 120.570 0.001 0.000 2.286 119 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 119 I C 2.445 178.577 176.117 0.026 0.000 1.104 119 I CA 1.108 62.414 61.300 0.010 0.000 1.397 119 I CB -0.264 37.750 38.000 0.024 0.000 1.072 119 I HN 0.157 nan 8.210 nan 0.000 0.417 120 K N 0.440 120.880 120.400 0.066 0.000 2.097 120 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 120 K C 1.300 177.951 176.600 0.085 0.000 1.049 120 K CA 0.971 57.312 56.287 0.090 0.000 0.933 120 K CB -0.079 32.508 32.500 0.146 0.000 0.717 120 K HN 0.220 nan 8.250 nan 0.000 0.442 121 E N 0.846 121.086 120.200 0.067 0.000 2.437 121 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 121 E C -0.685 175.895 176.600 -0.033 0.000 1.054 121 E CA -0.063 56.367 56.400 0.050 0.000 0.874 121 E CB -0.328 29.458 29.700 0.143 0.000 1.011 121 E HN 0.264 nan 8.360 nan 0.000 0.474 122 N N 1.240 119.924 118.700 -0.026 0.000 2.727 122 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 122 N C 0.253 175.749 175.510 -0.023 0.000 1.040 122 N CA 0.378 53.418 53.050 -0.016 0.000 0.712 122 N CB -0.334 38.163 38.487 0.017 0.000 0.912 122 N HN -0.020 nan 8.380 nan 0.000 0.545 123 K N -0.372 119.970 120.400 -0.097 0.000 2.387 123 K HA 0.245 4.565 4.320 -0.000 0.000 0.203 123 K C 1.257 177.845 176.600 -0.020 0.000 1.030 123 K CA 0.000 56.243 56.287 -0.074 0.000 1.099 123 K CB 0.519 32.742 32.500 -0.462 0.000 0.863 123 K HN 0.167 nan 8.250 nan 0.000 0.529 124 V N 1.906 121.794 119.914 -0.043 0.000 2.282 124 V HA -0.212 3.907 4.120 -0.000 0.000 0.249 124 V C -0.841 175.212 176.094 -0.068 0.000 1.057 124 V CA 1.973 64.249 62.300 -0.040 0.000 1.032 124 V CB -1.245 30.559 31.823 -0.033 0.000 0.645 124 V HN 0.160 nan 8.190 nan 0.000 0.447 125 P HA -0.138 nan 4.420 nan 0.000 0.216 125 P C 1.312 178.426 177.300 -0.310 0.000 1.150 125 P CA 1.524 64.459 63.100 -0.275 0.000 0.837 125 P CB -0.109 31.326 31.700 -0.441 0.000 0.786 126 Y N -1.215 119.028 120.300 -0.095 0.000 2.220 126 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 126 Y C 2.375 178.246 175.900 -0.048 0.000 1.129 126 Y CA 0.781 58.819 58.100 -0.104 0.000 1.161 126 Y CB -1.483 36.879 38.460 -0.164 0.000 0.997 126 Y HN -0.264 nan 8.280 nan 0.000 0.522 127 V N -0.746 119.233 119.914 0.108 0.000 2.358 127 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 127 V C 2.154 178.342 176.094 0.157 0.000 1.047 127 V CA 2.338 64.730 62.300 0.153 0.000 1.035 127 V CB -1.115 30.768 31.823 0.099 0.000 0.658 127 V HN 0.435 nan 8.190 nan 0.000 0.452 128 T N -0.268 114.322 114.554 0.059 0.000 2.746 128 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 128 T C 2.057 176.743 174.700 -0.023 0.000 1.039 128 T CA 1.925 64.034 62.100 0.014 0.000 1.142 128 T CB -0.265 68.587 68.868 -0.026 0.000 0.866 128 T HN 0.391 nan 8.240 nan 0.000 0.444 129 R N 0.891 121.370 120.500 -0.036 0.000 2.096 129 R HA -0.086 4.253 4.340 -0.000 0.000 0.235 129 R C 2.424 178.713 176.300 -0.019 0.000 1.127 129 R CA 1.620 57.692 56.100 -0.046 0.000 0.968 129 R CB -0.132 30.130 30.300 -0.063 0.000 0.861 129 R HN 0.520 nan 8.270 nan 0.000 0.440 130 E N 0.232 120.453 120.200 0.035 0.000 2.038 130 E HA -0.275 4.074 4.350 -0.000 0.000 0.195 130 E C 2.114 178.656 176.600 -0.096 0.000 1.000 130 E CA 1.417 57.854 56.400 0.061 0.000 0.803 130 E CB -0.069 29.745 29.700 0.191 0.000 0.750 130 E HN 0.261 nan 8.360 nan 0.000 0.448 131 R N 0.181 120.552 120.500 -0.215 0.000 2.073 131 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 131 R C 1.745 177.899 176.300 -0.243 0.000 1.134 131 R CA 2.079 57.934 56.100 -0.408 0.000 0.952 131 R CB -0.102 29.953 30.300 -0.409 0.000 0.850 131 R HN 0.190 nan 8.270 nan 0.000 0.433 132 D N -0.302 120.002 120.400 -0.159 0.000 2.117 132 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 132 D C 1.948 178.152 176.300 -0.159 0.000 0.982 132 D CA 1.081 55.000 54.000 -0.136 0.000 0.828 132 D CB -0.157 40.582 40.800 -0.101 0.000 0.967 132 D HN 0.071 nan 8.370 nan 0.000 0.464 133 V N 0.858 120.675 119.914 -0.162 0.000 2.307 133 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 133 V C 2.475 178.365 176.094 -0.340 0.000 1.045 133 V CA 1.351 63.515 62.300 -0.226 0.000 1.024 133 V CB -0.370 31.346 31.823 -0.178 0.000 0.651 133 V HN 0.217 nan 8.190 nan 0.000 0.449 134 M N -0.435 118.972 119.600 -0.322 0.000 2.213 134 M HA -0.145 4.334 4.480 -0.000 0.000 0.263 134 M C 2.304 178.441 176.300 -0.271 0.000 1.062 134 M CA 1.556 56.648 55.300 -0.347 0.000 1.105 134 M CB -0.482 31.984 32.600 -0.224 0.000 1.385 134 M HN 0.296 nan 8.290 nan 0.000 0.417 135 S N 0.129 115.692 115.700 -0.229 0.000 2.423 135 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 135 S C 1.767 176.270 174.600 -0.162 0.000 1.014 135 S CA 0.948 59.040 58.200 -0.180 0.000 0.965 135 S CB -0.222 62.887 63.200 -0.152 0.000 0.785 135 S HN 0.462 nan 8.310 nan 0.000 0.495 136 R N 0.269 120.657 120.500 -0.186 0.000 2.240 136 R HA 0.185 4.525 4.340 -0.000 0.000 0.203 136 R C 0.020 176.225 176.300 -0.159 0.000 1.011 136 R CA 0.312 56.313 56.100 -0.165 0.000 1.007 136 R CB -0.127 30.064 30.300 -0.182 0.000 0.911 136 R HN 0.321 nan 8.270 nan 0.000 0.468 137 L N 1.059 122.154 121.223 -0.213 0.000 2.326 137 L HA 0.200 4.540 4.340 -0.000 0.000 0.278 137 L C -0.374 176.439 176.870 -0.095 0.000 1.092 137 L CA -0.227 54.510 54.840 -0.172 0.000 0.810 137 L CB 0.926 42.734 42.059 -0.418 0.000 1.153 137 L HN -0.091 nan 8.230 nan 0.000 0.439 138 D N 1.831 122.222 120.400 -0.014 0.000 2.586 138 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 138 D C -1.156 175.020 176.300 -0.207 0.000 1.248 138 D CA -0.162 53.788 54.000 -0.085 0.000 0.843 138 D CB 0.349 41.126 40.800 -0.039 0.000 1.332 138 D HN 0.436 nan 8.370 nan 0.000 0.523 139 H N 1.975 120.827 119.070 -0.364 0.000 3.038 139 H HA 0.277 4.833 4.556 -0.000 0.000 0.362 139 H C -2.210 172.943 175.328 -0.292 0.000 1.167 139 H CA -1.350 54.394 56.048 -0.507 0.000 1.197 139 H CB 2.388 31.532 29.762 -1.030 0.000 1.840 139 H HN -0.017 nan 8.280 nan 0.000 0.540 140 P HA -0.085 nan 4.420 nan 0.000 0.221 140 P C 0.751 177.970 177.300 -0.136 0.000 1.145 140 P CA 0.982 63.717 63.100 -0.608 0.000 0.795 140 P CB 0.022 30.954 31.700 -1.280 0.000 0.775 141 F N -1.592 118.418 119.950 0.101 0.000 2.663 141 F HA 0.298 4.825 4.527 -0.000 0.000 0.299 141 F C 0.518 175.985 175.800 -0.555 0.000 1.143 141 F CA -0.944 56.956 58.000 -0.167 0.000 1.387 141 F CB -1.013 37.852 39.000 -0.225 0.000 1.019 141 F HN -0.229 nan 8.300 nan 0.000 0.523 142 F N -1.612 118.489 119.950 0.253 0.000 2.551 142 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 142 F C 0.092 175.988 175.800 0.160 0.000 1.089 142 F CA -1.671 56.461 58.000 0.221 0.000 0.915 142 F CB 1.126 40.211 39.000 0.143 0.000 1.186 142 F HN -0.499 nan 8.300 nan 0.000 0.456 143 V N 2.883 123.015 119.914 0.364 0.000 2.694 143 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 143 V C 0.136 176.340 176.094 0.183 0.000 1.054 143 V CA -0.254 62.206 62.300 0.267 0.000 1.161 143 V CB 0.100 32.093 31.823 0.283 0.000 0.916 143 V HN 0.598 nan 8.190 nan 0.000 0.490 144 K N 4.203 124.658 120.400 0.092 0.000 2.205 144 K HA 0.458 4.778 4.320 -0.000 0.000 0.279 144 K C -0.591 175.947 176.600 -0.105 0.000 1.027 144 K CA -0.760 55.459 56.287 -0.113 0.000 0.932 144 K CB 1.229 33.492 32.500 -0.395 0.000 1.032 144 K HN 0.416 nan 8.250 nan 0.000 0.466 145 L N 3.975 125.094 121.223 -0.174 0.000 2.259 145 L HA 0.183 4.523 4.340 -0.000 0.000 0.288 145 L C -0.308 176.447 176.870 -0.192 0.000 1.051 145 L CA 0.223 54.970 54.840 -0.154 0.000 0.824 145 L CB 0.103 42.047 42.059 -0.191 0.000 1.206 145 L HN 0.618 nan 8.230 nan 0.000 0.429 146 Y N 5.340 125.544 120.300 -0.160 0.000 2.347 146 Y HA 0.216 4.765 4.550 -0.000 0.000 0.294 146 Y C 0.173 176.100 175.900 0.044 0.000 1.117 146 Y CA 0.761 58.831 58.100 -0.050 0.000 1.184 146 Y CB 0.108 38.574 38.460 0.011 0.000 1.047 146 Y HN 0.594 nan 8.280 nan 0.000 0.546 147 F N -2.610 117.437 119.950 0.161 0.000 2.719 147 F HA 0.634 5.160 4.527 -0.000 0.000 0.309 147 F C -0.898 174.984 175.800 0.137 0.000 1.138 147 F CA -1.625 56.459 58.000 0.140 0.000 0.943 147 F CB 0.883 39.987 39.000 0.174 0.000 1.304 147 F HN -0.261 nan 8.300 nan 0.000 0.445 148 T N -0.203 114.606 114.554 0.425 0.000 2.906 148 T HA 0.904 5.253 4.350 -0.000 0.000 0.295 148 T C -1.190 173.811 174.700 0.502 0.000 1.061 148 T CA -0.698 61.630 62.100 0.381 0.000 1.000 148 T CB 2.372 71.386 68.868 0.243 0.000 1.103 148 T HN 1.474 nan 8.240 nan 0.000 0.486 149 F N -1.158 119.027 119.950 0.392 0.000 2.817 149 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 149 F C -1.603 174.407 175.800 0.350 0.000 1.168 149 F CA -1.285 56.884 58.000 0.282 0.000 0.911 149 F CB 1.468 40.574 39.000 0.176 0.000 1.337 149 F HN 0.914 nan 8.300 nan 0.000 0.464 150 Q N 0.380 120.502 119.800 0.536 0.000 2.418 150 Q HA 0.612 4.951 4.340 -0.000 0.000 0.282 150 Q C -2.218 174.035 176.000 0.421 0.000 1.044 150 Q CA -0.940 55.132 55.803 0.448 0.000 0.813 150 Q CB 3.161 32.049 28.738 0.250 0.000 1.428 150 Q HN 0.754 nan 8.270 nan 0.000 0.402 151 D N 0.307 120.957 120.400 0.416 0.000 2.627 151 D HA 0.230 4.870 4.640 -0.000 0.000 0.259 151 D C -0.001 176.406 176.300 0.179 0.000 1.164 151 D CA -0.393 53.771 54.000 0.274 0.000 1.087 151 D CB 0.280 41.253 40.800 0.289 0.000 1.217 151 D HN 0.444 nan 8.370 nan 0.000 0.630 152 D N -0.946 119.531 120.400 0.129 0.000 2.182 152 D HA -0.094 4.545 4.640 -0.000 0.000 0.201 152 D C 1.158 177.502 176.300 0.074 0.000 0.986 152 D CA 1.348 55.402 54.000 0.089 0.000 0.847 152 D CB 0.112 40.953 40.800 0.067 0.000 0.942 152 D HN 0.459 nan 8.370 nan 0.000 0.467 153 E N -0.760 119.486 120.200 0.077 0.000 2.330 153 E HA 0.198 4.547 4.350 -0.000 0.000 0.200 153 E C 0.210 176.811 176.600 0.002 0.000 0.922 153 E CA 0.341 56.764 56.400 0.038 0.000 0.935 153 E CB 0.753 30.470 29.700 0.027 0.000 0.917 153 E HN 0.032 nan 8.360 nan 0.000 0.491 154 K N 0.349 120.751 120.400 0.003 0.000 2.385 154 K HA 0.521 4.841 4.320 -0.000 0.000 0.248 154 K C -0.980 175.519 176.600 -0.168 0.000 0.955 154 K CA -0.598 55.584 56.287 -0.176 0.000 0.816 154 K CB 2.230 34.484 32.500 -0.409 0.000 1.250 154 K HN -0.124 nan 8.250 nan 0.000 0.434 155 L N 2.251 123.277 121.223 -0.328 0.000 2.322 155 L HA 0.501 4.841 4.340 -0.000 0.000 0.279 155 L C -1.100 175.399 176.870 -0.617 0.000 1.036 155 L CA -0.877 53.786 54.840 -0.296 0.000 0.807 155 L CB 0.522 42.386 42.059 -0.325 0.000 1.226 155 L HN 0.503 nan 8.230 nan 0.000 0.433 156 Y N 1.679 121.723 120.300 -0.426 0.000 2.373 156 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 156 Y C -0.689 175.069 175.900 -0.236 0.000 0.979 156 Y CA -0.694 57.094 58.100 -0.521 0.000 1.080 156 Y CB 1.646 39.485 38.460 -1.034 0.000 1.190 156 Y HN 0.211 nan 8.280 nan 0.000 0.446 157 F N 1.577 121.450 119.950 -0.129 0.000 2.426 157 F HA 0.587 5.114 4.527 -0.000 0.000 0.348 157 F C 0.692 176.345 175.800 -0.246 0.000 1.124 157 F CA -2.027 55.884 58.000 -0.147 0.000 1.008 157 F CB 1.694 40.644 39.000 -0.083 0.000 1.139 157 F HN 0.605 nan 8.300 nan 0.000 0.452 158 G N 5.086 113.634 108.800 -0.421 0.000 2.356 158 G HA2 0.563 4.523 3.960 -0.000 0.000 0.300 158 G HA3 0.563 4.523 3.960 -0.000 0.000 0.300 158 G C -0.709 173.937 174.900 -0.423 0.000 1.107 158 G CA -0.326 44.201 45.100 -0.955 0.000 0.960 158 G HN 0.525 nan 8.290 nan 0.000 0.418 159 L N 1.403 122.626 121.223 -0.000 0.000 2.319 159 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 159 L C 0.632 177.762 176.870 0.433 0.000 1.011 159 L CA -1.054 53.927 54.840 0.234 0.000 0.818 159 L CB 1.910 44.091 42.059 0.204 0.000 1.316 159 L HN 0.354 nan 8.230 nan 0.000 0.432 160 S N 0.251 116.243 115.700 0.487 0.000 2.593 160 S HA -0.057 4.412 4.470 -0.000 0.000 0.300 160 S C -0.588 174.231 174.600 0.366 0.000 1.267 160 S CA 0.069 58.535 58.200 0.444 0.000 1.065 160 S CB -0.216 63.193 63.200 0.349 0.000 0.807 160 S HN 0.334 nan 8.310 nan 0.000 0.499 161 Y N 3.025 123.417 120.300 0.154 0.000 2.504 161 Y HA 0.436 4.985 4.550 -0.000 0.000 0.351 161 Y C 0.107 176.076 175.900 0.116 0.000 0.988 161 Y CA -1.961 56.210 58.100 0.118 0.000 1.239 161 Y CB -0.306 38.198 38.460 0.073 0.000 1.128 161 Y HN 0.683 nan 8.280 nan 0.000 0.525 162 A N 7.280 130.129 122.820 0.048 0.000 2.666 162 A HA 0.249 4.569 4.320 -0.000 0.000 0.312 162 A C 1.115 178.538 177.584 -0.268 0.000 1.471 162 A CA -0.497 51.509 52.037 -0.051 0.000 1.134 162 A CB -0.216 18.838 19.000 0.089 0.000 1.129 162 A HN 0.935 nan 8.150 nan 0.000 0.539 163 K N 1.155 121.264 120.400 -0.486 0.000 2.280 163 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 163 K C 0.646 177.131 176.600 -0.192 0.000 1.047 163 K CA 0.976 56.882 56.287 -0.636 0.000 0.942 163 K CB 0.127 32.354 32.500 -0.454 0.000 0.739 163 K HN 0.589 nan 8.250 nan 0.000 0.457 164 N N 0.161 118.833 118.700 -0.046 0.000 2.336 164 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 164 N C 0.728 176.352 175.510 0.190 0.000 1.113 164 N CA 0.778 53.893 53.050 0.107 0.000 0.858 164 N CB 0.899 39.462 38.487 0.127 0.000 0.970 164 N HN 0.286 nan 8.380 nan 0.000 0.471 165 G N 1.242 110.113 108.800 0.119 0.000 2.562 165 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.250 165 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.250 165 G C -0.616 174.379 174.900 0.157 0.000 1.269 165 G CA -0.438 44.741 45.100 0.133 0.000 0.919 165 G HN 0.340 nan 8.290 nan 0.000 0.574 166 E N -0.011 120.263 120.200 0.123 0.000 2.331 166 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 166 E C 1.409 178.112 176.600 0.172 0.000 1.036 166 E CA -0.402 56.064 56.400 0.109 0.000 0.864 166 E CB 1.529 31.265 29.700 0.061 0.000 1.035 166 E HN 0.534 nan 8.360 nan 0.000 0.408 167 L N 4.034 125.336 121.223 0.131 0.000 2.079 167 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 167 L C 1.797 178.749 176.870 0.135 0.000 1.081 167 L CA 1.475 56.401 54.840 0.143 0.000 0.752 167 L CB -0.421 41.641 42.059 0.004 0.000 0.896 167 L HN 0.643 nan 8.230 nan 0.000 0.433 168 L N 0.017 121.276 121.223 0.059 0.000 2.079 168 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 168 L C 2.569 179.451 176.870 0.020 0.000 1.081 168 L CA 2.145 57.004 54.840 0.032 0.000 0.752 168 L CB -0.928 41.144 42.059 0.023 0.000 0.896 168 L HN 0.441 nan 8.230 nan 0.000 0.433 169 K N -1.635 118.750 120.400 -0.024 0.000 2.044 169 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 169 K C 2.126 178.582 176.600 -0.241 0.000 1.049 169 K CA 2.195 58.378 56.287 -0.173 0.000 0.927 169 K CB -0.390 31.926 32.500 -0.307 0.000 0.713 169 K HN 0.401 nan 8.250 nan 0.000 0.443 170 Y N 0.737 121.074 120.300 0.061 0.000 2.263 170 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 170 Y C 2.093 178.127 175.900 0.223 0.000 1.130 170 Y CA 1.016 59.184 58.100 0.114 0.000 1.179 170 Y CB -0.134 38.391 38.460 0.109 0.000 0.998 170 Y HN 0.019 nan 8.280 nan 0.000 0.532 171 I N -0.171 120.573 120.570 0.289 0.000 2.179 171 I HA -0.336 3.833 4.170 -0.000 0.000 0.242 171 I C 2.366 178.557 176.117 0.122 0.000 1.088 171 I CA 1.504 62.907 61.300 0.173 0.000 1.357 171 I CB -0.381 37.614 38.000 -0.009 0.000 1.051 171 I HN 0.158 nan 8.210 nan 0.000 0.409 172 R N 0.565 121.103 120.500 0.063 0.000 2.075 172 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 172 R C 2.369 178.688 176.300 0.032 0.000 1.126 172 R CA 1.238 57.358 56.100 0.032 0.000 0.963 172 R CB -0.238 30.064 30.300 0.002 0.000 0.858 172 R HN 0.310 nan 8.270 nan 0.000 0.435 173 K N 0.604 121.017 120.400 0.021 0.000 2.025 173 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 173 K C 1.797 178.428 176.600 0.053 0.000 1.049 173 K CA 1.162 57.454 56.287 0.009 0.000 0.933 173 K CB 0.176 32.651 32.500 -0.043 0.000 0.714 173 K HN 0.030 nan 8.250 nan 0.000 0.438 174 I N -0.130 120.506 120.570 0.111 0.000 2.716 174 I HA 0.046 4.215 4.170 -0.000 0.000 0.259 174 I C 1.855 178.046 176.117 0.123 0.000 1.172 174 I CA 1.403 62.773 61.300 0.116 0.000 1.478 174 I CB -0.666 37.425 38.000 0.151 0.000 1.104 174 I HN 0.627 nan 8.210 nan 0.000 0.439 175 G N 0.495 109.375 108.800 0.133 0.000 5.064 175 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.277 175 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.277 175 G C 0.346 175.315 174.900 0.114 0.000 1.580 175 G CA 0.163 45.323 45.100 0.099 0.000 1.109 175 G HN 0.350 nan 8.290 nan 0.000 0.695 176 S N 0.722 116.505 115.700 0.138 0.000 2.526 176 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 176 S C -0.881 173.917 174.600 0.329 0.000 1.092 176 S CA -0.563 57.721 58.200 0.141 0.000 0.980 176 S CB 1.556 64.775 63.200 0.033 0.000 1.048 176 S HN 0.466 nan 8.310 nan 0.000 0.483 177 F N 3.013 122.998 119.950 0.058 0.000 2.389 177 F HA 0.273 4.800 4.527 -0.000 0.000 0.337 177 F C 1.072 176.980 175.800 0.180 0.000 1.112 177 F CA -1.767 56.297 58.000 0.106 0.000 1.192 177 F CB 0.430 39.506 39.000 0.128 0.000 1.185 177 F HN 0.561 nan 8.300 nan 0.000 0.552 178 D N 0.326 120.892 120.400 0.278 0.000 2.384 178 D HA 0.009 4.649 4.640 -0.000 0.000 0.244 178 D C 0.898 177.252 176.300 0.090 0.000 1.251 178 D CA -0.275 53.864 54.000 0.232 0.000 0.961 178 D CB 0.245 41.090 40.800 0.075 0.000 1.116 178 D HN 0.701 nan 8.370 nan 0.000 0.484 179 E N -0.770 119.201 120.200 -0.382 0.000 2.072 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 179 E C 1.584 178.052 176.600 -0.220 0.000 0.985 179 E CA 1.391 57.368 56.400 -0.705 0.000 0.801 179 E CB -0.077 28.902 29.700 -1.200 0.000 0.750 179 E HN 0.571 nan 8.360 nan 0.000 0.452 180 T N 0.019 114.473 114.554 -0.166 0.000 2.684 180 T HA -0.204 4.145 4.350 -0.000 0.000 0.267 180 T C 1.961 176.663 174.700 0.003 0.000 1.036 180 T CA 1.403 63.440 62.100 -0.105 0.000 1.148 180 T CB -0.449 68.350 68.868 -0.115 0.000 0.863 180 T HN 0.349 nan 8.240 nan 0.000 0.436 181 C N 1.243 120.583 119.300 0.066 0.000 2.466 181 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 181 C C 3.090 178.375 174.990 0.492 0.000 1.288 181 C CA 0.835 59.981 59.018 0.214 0.000 1.722 181 C CB -1.369 26.391 27.740 0.034 0.000 2.017 181 C HN 0.593 nan 8.230 nan 0.000 0.488 182 T N 0.362 115.200 114.554 0.473 0.000 2.665 182 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 182 T C 2.034 177.010 174.700 0.460 0.000 1.035 182 T CA 1.575 63.981 62.100 0.509 0.000 1.151 182 T CB -0.306 68.855 68.868 0.488 0.000 0.862 182 T HN 0.553 nan 8.240 nan 0.000 0.438 183 R N -0.444 120.218 120.500 0.270 0.000 2.073 183 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 183 R C 2.286 178.635 176.300 0.083 0.000 1.134 183 R CA 1.397 57.517 56.100 0.034 0.000 0.952 183 R CB -0.450 29.625 30.300 -0.376 0.000 0.850 183 R HN 0.407 nan 8.270 nan 0.000 0.433 184 F N 0.192 120.084 119.950 -0.097 0.000 2.102 184 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 184 F C 1.576 177.194 175.800 -0.304 0.000 1.105 184 F CA 1.572 59.408 58.000 -0.273 0.000 1.239 184 F CB -0.377 38.371 39.000 -0.421 0.000 0.991 184 F HN 0.021 nan 8.300 nan 0.000 0.474 185 Y N 0.271 120.640 120.300 0.114 0.000 2.242 185 Y HA -0.158 4.391 4.550 -0.000 0.000 0.291 185 Y C 2.680 178.560 175.900 -0.034 0.000 1.137 185 Y CA 1.768 59.872 58.100 0.007 0.000 1.181 185 Y CB -1.319 37.261 38.460 0.200 0.000 0.989 185 Y HN -0.012 nan 8.280 nan 0.000 0.527 186 T N -0.059 114.643 114.554 0.245 0.000 2.720 186 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 186 T C 2.241 177.044 174.700 0.171 0.000 1.037 186 T CA 1.446 63.721 62.100 0.292 0.000 1.144 186 T CB -0.662 68.536 68.868 0.550 0.000 0.864 186 T HN 0.444 nan 8.240 nan 0.000 0.444 187 A N 1.637 124.451 122.820 -0.010 0.000 1.902 187 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 187 A C 2.239 179.707 177.584 -0.192 0.000 1.181 187 A CA 1.601 53.470 52.037 -0.280 0.000 0.623 187 A CB -0.519 18.022 19.000 -0.764 0.000 0.818 187 A HN 0.565 nan 8.150 nan 0.000 0.443 188 E N -0.336 119.598 120.200 -0.444 0.000 2.077 188 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 188 E C 1.947 178.309 176.600 -0.397 0.000 0.989 188 E CA 1.309 57.322 56.400 -0.645 0.000 0.800 188 E CB -0.340 28.697 29.700 -1.105 0.000 0.746 188 E HN 0.730 nan 8.360 nan 0.000 0.452 189 I N 0.814 121.267 120.570 -0.195 0.000 2.179 189 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 189 I C 2.471 178.607 176.117 0.031 0.000 1.088 189 I CA 0.791 62.047 61.300 -0.073 0.000 1.357 189 I CB -0.346 37.656 38.000 0.003 0.000 1.051 189 I HN -0.042 nan 8.210 nan 0.000 0.409 190 V N 0.342 120.324 119.914 0.114 0.000 2.287 190 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 190 V C 2.568 178.730 176.094 0.113 0.000 1.053 190 V CA 2.323 64.732 62.300 0.181 0.000 1.027 190 V CB -0.643 31.303 31.823 0.206 0.000 0.646 190 V HN 0.392 nan 8.190 nan 0.000 0.447 191 S N -0.001 115.811 115.700 0.187 0.000 2.368 191 S HA -0.179 4.290 4.470 -0.000 0.000 0.225 191 S C 2.200 176.868 174.600 0.113 0.000 1.030 191 S CA 1.423 59.747 58.200 0.207 0.000 0.999 191 S CB -0.500 62.982 63.200 0.470 0.000 0.844 191 S HN 0.668 nan 8.310 nan 0.000 0.459 192 A N 1.418 124.321 122.820 0.138 0.000 1.902 192 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 192 A C 2.118 179.805 177.584 0.171 0.000 1.181 192 A CA 1.126 53.210 52.037 0.078 0.000 0.623 192 A CB -0.718 18.186 19.000 -0.161 0.000 0.818 192 A HN 0.449 nan 8.150 nan 0.000 0.443 193 L N -0.843 120.388 121.223 0.014 0.000 2.093 193 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 193 L C 2.644 179.245 176.870 -0.449 0.000 1.085 193 L CA 1.714 56.452 54.840 -0.170 0.000 0.755 193 L CB -0.497 41.498 42.059 -0.107 0.000 0.904 193 L HN 0.613 nan 8.230 nan 0.000 0.435 194 E N -0.163 119.637 120.200 -0.666 0.000 2.058 194 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 194 E C 2.195 178.559 176.600 -0.394 0.000 0.997 194 E CA 1.753 57.507 56.400 -1.078 0.000 0.801 194 E CB -0.227 28.936 29.700 -0.895 0.000 0.746 194 E HN 0.461 nan 8.360 nan 0.000 0.450 195 Y N 0.607 120.736 120.300 -0.285 0.000 2.114 195 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 195 Y C 2.135 177.953 175.900 -0.136 0.000 1.143 195 Y CA 1.692 59.679 58.100 -0.188 0.000 1.135 195 Y CB -0.411 37.880 38.460 -0.280 0.000 0.980 195 Y HN 0.152 nan 8.280 nan 0.000 0.499 196 L N 0.048 121.251 121.223 -0.034 0.000 2.017 196 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 196 L C 2.385 179.266 176.870 0.019 0.000 1.073 196 L CA 2.248 57.049 54.840 -0.065 0.000 0.745 196 L CB -0.971 41.204 42.059 0.193 0.000 0.894 196 L HN 0.376 nan 8.230 nan 0.000 0.432 197 H N -1.821 117.226 119.070 -0.037 0.000 2.457 197 H HA -0.059 4.497 4.556 -0.000 0.000 0.294 197 H C 2.012 177.303 175.328 -0.062 0.000 1.064 197 H CA 0.430 56.485 56.048 0.011 0.000 1.330 197 H CB -0.121 29.733 29.762 0.153 0.000 1.395 197 H HN 0.541 nan 8.280 nan 0.000 0.541 198 G N 1.088 109.869 108.800 -0.032 0.000 2.448 198 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 198 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 198 G C 1.385 176.187 174.900 -0.163 0.000 1.127 198 G CA 0.339 45.373 45.100 -0.109 0.000 0.766 198 G HN 0.343 nan 8.290 nan 0.000 0.552 199 K N 0.164 120.421 120.400 -0.239 0.000 2.444 199 K HA 0.231 4.551 4.320 -0.000 0.000 0.193 199 K C 1.377 177.898 176.600 -0.133 0.000 1.024 199 K CA 0.321 56.467 56.287 -0.236 0.000 1.077 199 K CB 0.362 32.644 32.500 -0.363 0.000 0.833 199 K HN 0.269 nan 8.250 nan 0.000 0.517 200 G N 2.409 111.165 108.800 -0.073 0.000 2.246 200 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 200 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 200 G C -0.105 174.777 174.900 -0.030 0.000 1.055 200 G CA 0.034 45.107 45.100 -0.045 0.000 0.851 200 G HN 0.283 nan 8.290 nan 0.000 0.500 201 I N 0.692 121.267 120.570 0.009 0.000 2.433 201 I HA 0.441 4.610 4.170 -0.000 0.000 0.292 201 I C 0.032 176.254 176.117 0.176 0.000 1.001 201 I CA -1.334 59.996 61.300 0.050 0.000 1.119 201 I CB 1.569 39.571 38.000 0.003 0.000 1.289 201 I HN -0.120 nan 8.210 nan 0.000 0.438 202 I N 5.321 125.981 120.570 0.150 0.000 2.336 202 I HA 0.181 4.350 4.170 -0.000 0.000 0.292 202 I C 1.174 177.449 176.117 0.263 0.000 0.991 202 I CA -0.337 61.093 61.300 0.217 0.000 1.227 202 I CB 0.768 38.839 38.000 0.118 0.000 1.366 202 I HN 0.701 nan 8.210 nan 0.000 0.466 203 H N 7.718 126.953 119.070 0.274 0.000 2.270 203 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 203 H C 0.698 176.106 175.328 0.133 0.000 1.077 203 H CA 2.159 58.318 56.048 0.186 0.000 1.294 203 H CB 0.532 30.379 29.762 0.142 0.000 1.371 203 H HN 0.596 nan 8.280 nan 0.000 0.491 204 R N -0.902 119.845 120.500 0.412 0.000 3.884 204 R HA -0.176 4.164 4.340 -0.000 0.000 0.464 204 R C -0.428 176.152 176.300 0.467 0.000 0.963 204 R CA 1.225 57.554 56.100 0.382 0.000 1.408 204 R CB -1.583 28.935 30.300 0.362 0.000 2.054 204 R HN 0.337 nan 8.270 nan 0.000 0.522 205 D N 0.353 121.054 120.400 0.502 0.000 3.078 205 D HA 0.172 4.812 4.640 -0.000 0.000 0.363 205 D C -1.100 175.141 176.300 -0.098 0.000 1.391 205 D CA -0.406 53.780 54.000 0.310 0.000 0.754 205 D CB 0.313 41.364 40.800 0.418 0.000 1.238 205 D HN 0.017 nan 8.370 nan 0.000 0.500 206 L N 2.265 123.318 121.223 -0.282 0.000 2.410 206 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 206 L C -0.073 176.544 176.870 -0.422 0.000 1.144 206 L CA 0.745 55.287 54.840 -0.498 0.000 0.863 206 L CB -0.024 41.851 42.059 -0.307 0.000 1.140 206 L HN 0.207 nan 8.230 nan 0.000 0.463 207 K N 2.798 122.910 120.400 -0.480 0.000 2.642 207 K HA 0.420 4.740 4.320 -0.000 0.000 0.290 207 K C -2.808 173.570 176.600 -0.370 0.000 1.006 207 K CA -1.426 54.446 56.287 -0.691 0.000 0.869 207 K CB 0.623 32.660 32.500 -0.772 0.000 1.499 207 K HN 0.026 nan 8.250 nan 0.000 0.403 208 P HA -0.208 nan 4.420 nan 0.000 0.219 208 P C 0.900 178.158 177.300 -0.070 0.000 1.146 208 P CA 1.210 64.232 63.100 -0.130 0.000 0.808 208 P CB 0.202 31.859 31.700 -0.073 0.000 0.779 209 E N -0.376 119.783 120.200 -0.068 0.000 2.204 209 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 209 E C 0.962 177.558 176.600 -0.006 0.000 0.990 209 E CA 0.967 57.358 56.400 -0.014 0.000 0.821 209 E CB -0.251 29.452 29.700 0.005 0.000 0.750 209 E HN 0.120 nan 8.360 nan 0.000 0.477 210 N N -0.072 118.598 118.700 -0.049 0.000 2.230 210 N HA 0.163 4.903 4.740 -0.000 0.000 0.202 210 N C -0.617 174.880 175.510 -0.022 0.000 1.119 210 N CA 0.193 53.227 53.050 -0.026 0.000 0.851 210 N CB 0.735 39.179 38.487 -0.071 0.000 0.990 210 N HN 0.152 nan 8.380 nan 0.000 0.497 211 I N 1.930 122.480 120.570 -0.034 0.000 2.371 211 I HA 0.237 4.406 4.170 -0.000 0.000 0.282 211 I C -0.077 176.055 176.117 0.026 0.000 1.031 211 I CA -0.366 60.923 61.300 -0.019 0.000 1.180 211 I CB 0.866 38.831 38.000 -0.058 0.000 1.336 211 I HN -0.272 nan 8.210 nan 0.000 0.467 212 L N 5.583 126.843 121.223 0.062 0.000 2.431 212 L HA 0.516 4.856 4.340 -0.000 0.000 0.260 212 L C -0.435 176.487 176.870 0.086 0.000 1.098 212 L CA -1.015 53.879 54.840 0.090 0.000 0.800 212 L CB 0.911 43.039 42.059 0.115 0.000 1.210 212 L HN 0.321 nan 8.230 nan 0.000 0.465 213 L N 1.820 123.099 121.223 0.093 0.000 2.356 213 L HA 0.338 4.678 4.340 -0.000 0.000 0.277 213 L C -0.187 176.726 176.870 0.071 0.000 0.996 213 L CA -0.566 54.319 54.840 0.074 0.000 0.822 213 L CB 1.331 43.391 42.059 0.000 0.000 1.256 213 L HN 0.694 nan 8.230 nan 0.000 0.413 214 N N 1.664 120.424 118.700 0.100 0.000 2.322 214 N HA -0.013 4.726 4.740 -0.000 0.000 0.270 214 N C 0.737 176.273 175.510 0.044 0.000 1.286 214 N CA -0.281 52.812 53.050 0.072 0.000 0.948 214 N CB 0.450 39.012 38.487 0.125 0.000 1.164 214 N HN 0.650 nan 8.380 nan 0.000 0.551 215 E N -1.309 118.903 120.200 0.021 0.000 2.204 215 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 215 E C -0.144 176.481 176.600 0.042 0.000 0.990 215 E CA 1.153 57.560 56.400 0.011 0.000 0.821 215 E CB -0.094 29.605 29.700 -0.001 0.000 0.750 215 E HN 0.525 nan 8.360 nan 0.000 0.477 216 D N -0.100 120.359 120.400 0.098 0.000 2.328 216 D HA 0.034 4.673 4.640 -0.000 0.000 0.221 216 D C 0.308 176.661 176.300 0.088 0.000 1.072 216 D CA 0.127 54.204 54.000 0.129 0.000 0.850 216 D CB 0.557 41.504 40.800 0.246 0.000 0.922 216 D HN 0.154 nan 8.370 nan 0.000 0.516 217 M N 0.426 120.064 119.600 0.063 0.000 2.879 217 M HA -0.203 4.276 4.480 -0.000 0.000 0.210 217 M C -0.500 175.843 176.300 0.071 0.000 0.550 217 M CA 0.754 56.059 55.300 0.008 0.000 0.732 217 M CB -2.391 30.163 32.600 -0.078 0.000 2.662 217 M HN 0.240 nan 8.290 nan 0.000 0.516 218 H N 0.486 119.682 119.070 0.210 0.000 2.488 218 H HA 0.624 5.180 4.556 -0.000 0.000 0.347 218 H C 0.751 176.202 175.328 0.206 0.000 1.174 218 H CA -0.404 55.807 56.048 0.273 0.000 1.307 218 H CB 1.277 31.242 29.762 0.339 0.000 1.517 218 H HN 0.558 nan 8.280 nan 0.000 0.554 219 I N -0.338 120.371 120.570 0.232 0.000 2.720 219 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 219 I C -0.534 175.675 176.117 0.152 0.000 1.090 219 I CA -0.318 61.038 61.300 0.094 0.000 1.384 219 I CB 0.643 38.588 38.000 -0.091 0.000 1.420 219 I HN 0.402 nan 8.210 nan 0.000 0.575 220 Q N 5.710 125.573 119.800 0.105 0.000 2.350 220 Q HA 0.509 4.848 4.340 -0.000 0.000 0.255 220 Q C -1.200 174.861 176.000 0.102 0.000 0.951 220 Q CA -0.470 55.407 55.803 0.123 0.000 0.751 220 Q CB 2.424 31.262 28.738 0.168 0.000 1.296 220 Q HN 0.654 nan 8.270 nan 0.000 0.453 221 I N 1.279 121.881 120.570 0.053 0.000 2.519 221 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 221 I C 0.615 176.968 176.117 0.395 0.000 1.047 221 I CA 0.326 61.718 61.300 0.154 0.000 1.381 221 I CB 1.364 39.422 38.000 0.095 0.000 1.417 221 I HN 0.474 nan 8.210 nan 0.000 0.540 222 T N 2.558 117.269 114.554 0.261 0.000 2.693 222 T HA 0.314 4.664 4.350 -0.000 0.000 0.278 222 T C -1.227 173.441 174.700 -0.055 0.000 0.994 222 T CA -0.203 62.054 62.100 0.262 0.000 1.033 222 T CB 1.150 70.158 68.868 0.233 0.000 1.342 222 T HN 0.736 nan 8.240 nan 0.000 0.538 223 D N -0.110 120.287 120.400 -0.005 0.000 3.293 223 D HA -0.124 4.516 4.640 -0.000 0.000 0.252 223 D C -0.485 175.560 176.300 -0.426 0.000 1.073 223 D CA 0.429 54.377 54.000 -0.086 0.000 0.957 223 D CB -1.478 39.329 40.800 0.013 0.000 0.987 223 D HN 0.385 nan 8.370 nan 0.000 0.422 224 F N -0.380 119.535 119.950 -0.058 0.000 2.678 224 F HA 0.377 4.904 4.527 -0.000 0.000 0.305 224 F C 2.356 178.087 175.800 -0.116 0.000 1.090 224 F CA 0.271 58.173 58.000 -0.163 0.000 1.272 224 F CB 0.588 39.517 39.000 -0.118 0.000 1.060 224 F HN 0.336 nan 8.300 nan 0.000 0.576 225 G N -0.168 108.664 108.800 0.054 0.000 2.448 225 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 225 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 225 G C 1.476 176.398 174.900 0.037 0.000 1.127 225 G CA 1.545 46.685 45.100 0.066 0.000 0.766 225 G HN 0.362 nan 8.290 nan 0.000 0.552 226 T N -1.656 112.802 114.554 -0.160 0.000 3.145 226 T HA 0.666 5.016 4.350 -0.000 0.000 0.255 226 T C 0.990 175.549 174.700 -0.235 0.000 1.039 226 T CA 0.239 62.106 62.100 -0.389 0.000 0.928 226 T CB 0.527 68.666 68.868 -1.214 0.000 1.029 226 T HN 0.349 nan 8.240 nan 0.000 0.554 227 A N 1.504 124.263 122.820 -0.101 0.000 2.346 227 A HA 0.579 4.899 4.320 -0.000 0.000 0.252 227 A C 0.265 177.860 177.584 0.019 0.000 1.089 227 A CA -0.591 51.440 52.037 -0.011 0.000 0.797 227 A CB 0.363 19.410 19.000 0.078 0.000 1.047 227 A HN 0.529 nan 8.150 nan 0.000 0.494 228 K N 0.655 121.085 120.400 0.049 0.000 2.376 228 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 228 K C -1.788 174.822 176.600 0.016 0.000 0.939 228 K CA -0.502 55.803 56.287 0.030 0.000 0.809 228 K CB 1.677 34.208 32.500 0.051 0.000 1.121 228 K HN 0.378 nan 8.250 nan 0.000 0.425 229 V N 6.304 126.211 119.914 -0.012 0.000 2.350 229 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 229 V C 0.421 176.497 176.094 -0.029 0.000 1.028 229 V CA -0.801 61.483 62.300 -0.027 0.000 0.860 229 V CB 0.813 32.608 31.823 -0.047 0.000 0.990 229 V HN 0.775 nan 8.190 nan 0.000 0.453 243 V N 5.795 125.175 119.914 -0.890 0.000 2.487 243 V HA 0.749 4.869 4.120 -0.000 0.000 0.298 243 V C 0.588 176.024 176.094 -1.096 0.000 1.028 243 V CA -0.023 61.828 62.300 -0.748 0.000 0.860 243 V CB 1.225 32.824 31.823 -0.373 0.000 0.991 243 V HN 1.068 nan 8.190 nan 0.000 0.427 244 G N 3.043 111.442 108.800 -0.667 0.000 2.489 244 G HA2 0.290 4.250 3.960 -0.000 0.000 0.271 244 G HA3 0.290 4.250 3.960 -0.000 0.000 0.271 244 G C 0.174 175.074 174.900 0.000 0.000 1.427 244 G CA -0.313 44.649 45.100 -0.230 0.000 1.057 244 G HN 0.599 nan 8.290 nan 0.000 0.532 245 T N 0.761 115.413 114.554 0.162 0.000 2.871 245 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 245 T C 1.706 176.541 174.700 0.225 0.000 0.998 245 T CA 0.401 62.626 62.100 0.209 0.000 1.162 245 T CB 1.125 70.173 68.868 0.300 0.000 0.947 245 T HN 0.719 nan 8.240 nan 0.000 0.536 246 A N 3.790 126.695 122.820 0.143 0.000 1.917 246 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 246 A C 2.226 179.854 177.584 0.072 0.000 1.182 246 A CA 1.536 53.657 52.037 0.139 0.000 0.633 246 A CB -0.543 18.348 19.000 -0.181 0.000 0.819 246 A HN 0.908 nan 8.150 nan 0.000 0.448 247 Q N -2.098 117.655 119.800 -0.078 0.000 2.291 247 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 247 Q C 0.782 176.519 176.000 -0.440 0.000 0.976 247 Q CA 1.524 57.130 55.803 -0.329 0.000 0.875 247 Q CB -0.192 28.204 28.738 -0.571 0.000 0.927 247 Q HN 0.934 nan 8.270 nan 0.000 0.450 248 Y N -1.249 119.161 120.300 0.184 0.000 2.481 248 Y HA 0.197 4.747 4.550 -0.000 0.000 0.247 248 Y C 0.390 176.452 175.900 0.271 0.000 1.151 248 Y CA -0.567 57.676 58.100 0.238 0.000 1.238 248 Y CB 0.757 39.311 38.460 0.157 0.000 1.179 248 Y HN -0.219 nan 8.280 nan 0.000 0.524 249 V N 2.483 122.537 119.914 0.232 0.000 2.599 249 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 249 V C 0.638 176.568 176.094 -0.274 0.000 1.034 249 V CA -0.376 61.937 62.300 0.020 0.000 1.115 249 V CB 0.405 32.217 31.823 -0.019 0.000 0.934 249 V HN 0.423 nan 8.190 nan 0.000 0.485 250 S N 7.241 122.643 115.700 -0.498 0.000 2.601 250 S HA 0.342 4.812 4.470 -0.000 0.000 0.271 250 S C -1.382 172.701 174.600 -0.862 0.000 1.305 250 S CA -1.165 56.364 58.200 -1.118 0.000 1.022 250 S CB 1.271 64.075 63.200 -0.661 0.000 0.940 250 S HN 0.619 nan 8.310 nan 0.000 0.525 251 P HA -0.184 nan 4.420 nan 0.000 0.218 251 P C 1.450 178.493 177.300 -0.427 0.000 1.149 251 P CA 1.255 63.970 63.100 -0.642 0.000 0.817 251 P CB -0.082 31.260 31.700 -0.597 0.000 0.785 252 E N 0.903 120.879 120.200 -0.374 0.000 2.160 252 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 252 E C 2.037 178.500 176.600 -0.230 0.000 0.991 252 E CA 1.035 57.289 56.400 -0.245 0.000 0.810 252 E CB -1.312 28.280 29.700 -0.180 0.000 0.742 252 E HN 0.310 nan 8.360 nan 0.000 0.466 253 L N 0.229 121.288 121.223 -0.273 0.000 2.291 253 L HA -0.019 4.321 4.340 -0.000 0.000 0.214 253 L C 2.444 179.133 176.870 -0.301 0.000 1.120 253 L CA 0.621 55.310 54.840 -0.251 0.000 0.799 253 L CB -0.291 41.614 42.059 -0.257 0.000 0.925 253 L HN 0.112 nan 8.230 nan 0.000 0.446 254 L N -1.194 119.814 121.223 -0.357 0.000 2.513 254 L HA 0.011 4.350 4.340 -0.000 0.000 0.222 254 L C 2.254 178.976 176.870 -0.246 0.000 1.096 254 L CA 0.821 55.438 54.840 -0.373 0.000 0.857 254 L CB -0.204 41.576 42.059 -0.465 0.000 1.026 254 L HN 0.317 nan 8.230 nan 0.000 0.469 255 T N -5.003 109.425 114.554 -0.209 0.000 3.058 255 T HA 0.120 4.470 4.350 -0.000 0.000 0.247 255 T C 1.404 176.032 174.700 -0.119 0.000 0.987 255 T CA -0.055 61.955 62.100 -0.151 0.000 1.062 255 T CB 0.210 68.989 68.868 -0.147 0.000 1.048 255 T HN 0.159 nan 8.240 nan 0.000 0.468 256 E N 0.834 120.960 120.200 -0.124 0.000 2.511 256 E HA 0.295 4.645 4.350 -0.000 0.000 0.209 256 E C -0.105 176.443 176.600 -0.087 0.000 0.986 256 E CA -0.343 56.000 56.400 -0.094 0.000 0.974 256 E CB 0.397 30.044 29.700 -0.088 0.000 1.030 256 E HN 0.331 nan 8.360 nan 0.000 0.490 257 K N 1.809 122.144 120.400 -0.109 0.000 3.257 257 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 257 K C -1.383 175.177 176.600 -0.067 0.000 0.984 257 K CA 0.715 56.946 56.287 -0.093 0.000 0.739 257 K CB -1.385 31.072 32.500 -0.072 0.000 1.351 257 K HN 0.293 nan 8.250 nan 0.000 0.463 258 S N -1.253 114.403 115.700 -0.074 0.000 2.543 258 S HA 0.761 5.231 4.470 -0.000 0.000 0.273 258 S C -0.773 173.799 174.600 -0.046 0.000 1.152 258 S CA -0.547 57.625 58.200 -0.047 0.000 0.910 258 S CB 2.262 65.436 63.200 -0.045 0.000 1.105 258 S HN 0.493 nan 8.310 nan 0.000 0.465 259 A N 1.282 124.093 122.820 -0.014 0.000 2.340 259 A HA 0.955 5.274 4.320 -0.000 0.000 0.331 259 A C 0.270 177.854 177.584 0.000 0.000 1.140 259 A CA -0.473 51.565 52.037 0.003 0.000 0.801 259 A CB 0.345 19.377 19.000 0.052 0.000 1.234 259 A HN 2.160 nan 8.150 nan 0.000 0.469 260 C N 0.068 119.367 119.300 -0.001 0.000 3.340 260 C HA 0.634 5.094 4.460 -0.000 0.000 0.333 260 C C 1.205 176.175 174.990 -0.033 0.000 1.464 260 C CA -0.785 58.221 59.018 -0.021 0.000 1.337 260 C CB 0.802 28.526 27.740 -0.027 0.000 1.740 260 C HN 0.967 nan 8.230 nan 0.000 0.450 261 K N 0.707 121.032 120.400 -0.123 0.000 2.063 261 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 261 K C 2.183 178.756 176.600 -0.044 0.000 1.048 261 K CA 1.946 58.043 56.287 -0.316 0.000 0.928 261 K CB -0.337 31.829 32.500 -0.557 0.000 0.713 261 K HN 0.663 nan 8.250 nan 0.000 0.442 262 S N 0.540 116.250 115.700 0.017 0.000 2.442 262 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 262 S C 1.733 176.427 174.600 0.156 0.000 1.007 262 S CA 1.198 59.458 58.200 0.100 0.000 0.965 262 S CB -0.163 63.076 63.200 0.065 0.000 0.773 262 S HN 0.232 nan 8.310 nan 0.000 0.504 263 S N 1.616 117.387 115.700 0.118 0.000 2.383 263 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 263 S C 1.451 176.202 174.600 0.252 0.000 1.030 263 S CA 1.405 59.690 58.200 0.141 0.000 1.002 263 S CB -0.490 62.761 63.200 0.084 0.000 0.829 263 S HN 0.594 nan 8.310 nan 0.000 0.467 264 D N 1.412 121.981 120.400 0.281 0.000 2.178 264 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 264 D C 1.793 178.275 176.300 0.304 0.000 0.974 264 D CA 0.634 54.827 54.000 0.322 0.000 0.841 264 D CB -0.290 40.782 40.800 0.454 0.000 0.953 264 D HN 0.338 nan 8.370 nan 0.000 0.478 265 L N -0.173 121.237 121.223 0.311 0.000 2.156 265 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 265 L C 2.477 179.494 176.870 0.244 0.000 1.095 265 L CA 0.540 55.529 54.840 0.248 0.000 0.770 265 L CB -0.255 41.922 42.059 0.197 0.000 0.914 265 L HN 0.219 nan 8.230 nan 0.000 0.439 266 W N 1.551 122.911 121.300 0.100 0.000 2.355 266 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 266 W C 2.389 178.975 176.519 0.112 0.000 1.206 266 W CA 1.843 59.238 57.345 0.083 0.000 1.284 266 W CB -0.150 29.342 29.460 0.053 0.000 1.145 266 W HN 0.163 nan 8.180 nan 0.000 0.502 267 A N 1.183 124.241 122.820 0.396 0.000 1.908 267 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 267 A C 2.020 179.702 177.584 0.163 0.000 1.181 267 A CA 1.939 54.164 52.037 0.313 0.000 0.627 267 A CB -1.260 17.898 19.000 0.264 0.000 0.818 267 A HN 0.369 nan 8.150 nan 0.000 0.445 268 L N 0.251 121.556 121.223 0.136 0.000 2.012 268 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 268 L C 2.379 179.293 176.870 0.073 0.000 1.073 268 L CA 2.559 57.464 54.840 0.108 0.000 0.748 268 L CB -1.155 40.990 42.059 0.143 0.000 0.891 268 L HN 0.295 nan 8.230 nan 0.000 0.431 269 G N -1.172 107.629 108.800 0.001 0.000 2.469 269 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.219 269 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.219 269 G C 1.582 176.417 174.900 -0.109 0.000 1.150 269 G CA 1.113 46.161 45.100 -0.086 0.000 0.763 269 G HN 0.567 nan 8.290 nan 0.000 0.561 270 C N 0.189 119.398 119.300 -0.152 0.000 2.425 270 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 270 C C 2.851 177.910 174.990 0.116 0.000 1.280 270 C CA 0.489 59.450 59.018 -0.095 0.000 1.744 270 C CB -0.953 26.812 27.740 0.042 0.000 1.989 270 C HN 0.479 nan 8.230 nan 0.000 0.491 271 I N 0.587 121.248 120.570 0.152 0.000 2.252 271 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 271 I C 2.263 178.437 176.117 0.095 0.000 1.102 271 I CA 1.549 62.923 61.300 0.123 0.000 1.385 271 I CB -0.338 37.691 38.000 0.048 0.000 1.064 271 I HN 0.284 nan 8.210 nan 0.000 0.414 272 I N -0.221 120.419 120.570 0.116 0.000 2.163 272 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 272 I C 2.628 178.851 176.117 0.176 0.000 1.085 272 I CA 1.684 63.062 61.300 0.129 0.000 1.347 272 I CB -0.543 37.535 38.000 0.130 0.000 1.044 272 I HN 0.201 nan 8.210 nan 0.000 0.408 273 Y N 1.493 121.860 120.300 0.112 0.000 2.128 273 Y HA -0.363 4.187 4.550 -0.000 0.000 0.284 273 Y C 2.756 178.715 175.900 0.099 0.000 1.154 273 Y CA 2.192 60.419 58.100 0.212 0.000 1.149 273 Y CB -0.430 37.997 38.460 -0.055 0.000 0.976 273 Y HN 0.177 nan 8.280 nan 0.000 0.505 274 Q N -0.088 119.870 119.800 0.264 0.000 2.084 274 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 274 Q C 2.208 178.170 176.000 -0.063 0.000 0.978 274 Q CA 1.981 57.859 55.803 0.125 0.000 0.844 274 Q CB -0.253 28.560 28.738 0.126 0.000 0.898 274 Q HN 0.629 nan 8.270 nan 0.000 0.426 275 L N -0.378 120.761 121.223 -0.141 0.000 2.042 275 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 275 L C 2.364 179.116 176.870 -0.198 0.000 1.076 275 L CA 0.944 55.580 54.840 -0.341 0.000 0.749 275 L CB -0.446 41.416 42.059 -0.328 0.000 0.893 275 L HN 0.154 nan 8.230 nan 0.000 0.432 276 V N -0.297 119.487 119.914 -0.216 0.000 2.346 276 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 276 V C 2.486 178.334 176.094 -0.410 0.000 1.037 276 V CA 1.753 63.800 62.300 -0.422 0.000 1.029 276 V CB -0.579 30.581 31.823 -1.106 0.000 0.663 276 V HN 0.450 nan 8.190 nan 0.000 0.454 277 A N -1.083 121.536 122.820 -0.335 0.000 2.147 277 A HA 0.408 4.727 4.320 -0.000 0.000 0.211 277 A C 2.076 179.603 177.584 -0.095 0.000 1.160 277 A CA 1.235 53.132 52.037 -0.234 0.000 0.781 277 A CB -0.135 18.647 19.000 -0.363 0.000 0.842 277 A HN 1.118 nan 8.150 nan 0.000 0.475 278 G N -1.783 106.978 108.800 -0.065 0.000 2.199 278 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 278 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 278 G C 0.051 174.963 174.900 0.020 0.000 0.982 278 G CA 0.510 45.602 45.100 -0.013 0.000 0.632 278 G HN 0.574 nan 8.290 nan 0.000 0.529 279 L N 1.027 122.284 121.223 0.057 0.000 2.424 279 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 279 L C -2.283 174.681 176.870 0.156 0.000 0.995 279 L CA -2.505 52.385 54.840 0.083 0.000 0.821 279 L CB 2.886 44.987 42.059 0.070 0.000 1.383 279 L HN -0.104 nan 8.230 nan 0.000 0.410 280 P HA 0.204 nan 4.420 nan 0.000 0.276 280 P C -2.456 174.671 177.300 -0.289 0.000 1.252 280 P CA -1.441 61.632 63.100 -0.046 0.000 0.802 280 P CB 0.647 32.251 31.700 -0.161 0.000 1.035 281 P HA 0.008 nan 4.420 nan 0.000 0.220 281 P C -0.017 176.661 177.300 -1.035 0.000 1.152 281 P CA 1.209 63.434 63.100 -1.459 0.000 0.812 281 P CB 0.064 30.361 31.700 -2.338 0.000 0.792 282 F N 1.285 121.003 119.950 -0.388 0.000 2.334 282 F HA 0.427 4.954 4.527 -0.000 0.000 0.367 282 F C 1.008 176.695 175.800 -0.189 0.000 1.115 282 F CA -0.582 57.282 58.000 -0.227 0.000 1.116 282 F CB 0.938 39.837 39.000 -0.167 0.000 1.230 282 F HN -0.354 nan 8.300 nan 0.000 0.484 283 R N 2.395 122.884 120.500 -0.017 0.000 2.628 283 R HA 0.944 5.283 4.340 -0.000 0.000 0.288 283 R C -1.001 175.284 176.300 -0.026 0.000 0.980 283 R CA -1.123 54.952 56.100 -0.041 0.000 0.891 283 R CB 2.433 32.702 30.300 -0.051 0.000 1.188 283 R HN 0.721 nan 8.270 nan 0.000 0.450 284 A N 0.443 123.239 122.820 -0.040 0.000 2.564 284 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 284 A C 0.475 178.035 177.584 -0.041 0.000 1.102 284 A CA -0.263 51.753 52.037 -0.035 0.000 0.660 284 A CB 0.798 19.775 19.000 -0.038 0.000 1.283 284 A HN 0.721 nan 8.150 nan 0.000 0.430 285 G N -0.384 108.400 108.800 -0.027 0.000 2.534 285 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 285 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 285 G C 0.320 175.199 174.900 -0.034 0.000 1.128 285 G CA 1.341 46.426 45.100 -0.025 0.000 0.784 285 G HN 1.391 nan 8.290 nan 0.000 0.542 286 N N -2.572 116.099 118.700 -0.049 0.000 2.934 286 N HA 0.199 4.939 4.740 -0.000 0.000 0.253 286 N C 0.313 175.732 175.510 -0.152 0.000 1.466 286 N CA -0.717 52.291 53.050 -0.070 0.000 0.858 286 N CB 0.670 39.141 38.487 -0.026 0.000 1.459 286 N HN -0.095 nan 8.380 nan 0.000 0.532 287 E N -0.969 119.098 120.200 -0.221 0.000 2.077 287 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 287 E C 0.809 177.029 176.600 -0.634 0.000 0.989 287 E CA 1.227 57.309 56.400 -0.531 0.000 0.800 287 E CB -0.303 29.090 29.700 -0.511 0.000 0.746 287 E HN 0.556 nan 8.360 nan 0.000 0.452 288 Y N 1.526 121.639 120.300 -0.312 0.000 2.114 288 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 288 Y C 1.978 177.819 175.900 -0.099 0.000 1.165 288 Y CA 1.591 59.616 58.100 -0.125 0.000 1.148 288 Y CB -0.236 38.200 38.460 -0.040 0.000 0.972 288 Y HN -0.046 nan 8.280 nan 0.000 0.504 289 L N -0.605 120.546 121.223 -0.119 0.000 2.141 289 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 289 L C 2.381 179.149 176.870 -0.171 0.000 1.094 289 L CA 1.118 55.880 54.840 -0.131 0.000 0.763 289 L CB -0.480 41.572 42.059 -0.011 0.000 0.908 289 L HN 0.282 nan 8.230 nan 0.000 0.437 290 I N -0.941 119.495 120.570 -0.223 0.000 2.179 290 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 290 I C 2.348 178.394 176.117 -0.118 0.000 1.088 290 I CA 1.317 62.508 61.300 -0.182 0.000 1.357 290 I CB -0.321 37.523 38.000 -0.259 0.000 1.051 290 I HN 0.080 nan 8.210 nan 0.000 0.409 291 F N 1.156 120.972 119.950 -0.223 0.000 2.161 291 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 291 F C 2.683 178.294 175.800 -0.314 0.000 1.089 291 F CA 1.178 59.012 58.000 -0.276 0.000 1.282 291 F CB -1.268 37.576 39.000 -0.260 0.000 1.010 291 F HN 0.178 nan 8.300 nan 0.000 0.485 292 Q N 0.089 119.769 119.800 -0.200 0.000 2.124 292 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 292 Q C 2.177 178.112 176.000 -0.109 0.000 0.977 292 Q CA 1.319 56.993 55.803 -0.214 0.000 0.850 292 Q CB -0.209 28.361 28.738 -0.279 0.000 0.901 292 Q HN 0.428 nan 8.270 nan 0.000 0.429 293 K N 0.429 120.787 120.400 -0.070 0.000 2.057 293 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 293 K C 2.049 178.603 176.600 -0.076 0.000 1.050 293 K CA 0.999 57.300 56.287 0.023 0.000 0.935 293 K CB -0.091 32.497 32.500 0.147 0.000 0.715 293 K HN 0.176 nan 8.250 nan 0.000 0.439 294 I N 1.623 122.011 120.570 -0.304 0.000 2.179 294 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 294 I C 2.344 178.284 176.117 -0.296 0.000 1.088 294 I CA 1.247 62.192 61.300 -0.592 0.000 1.357 294 I CB -0.368 37.318 38.000 -0.523 0.000 1.051 294 I HN 0.199 nan 8.210 nan 0.000 0.409 295 I N -1.364 119.079 120.570 -0.212 0.000 2.676 295 I HA -0.160 4.009 4.170 -0.000 0.000 0.259 295 I C 1.725 177.799 176.117 -0.072 0.000 1.194 295 I CA 1.415 62.617 61.300 -0.164 0.000 1.473 295 I CB -0.405 37.499 38.000 -0.160 0.000 1.096 295 I HN 0.072 nan 8.210 nan 0.000 0.443 296 K N 0.980 121.362 120.400 -0.030 0.000 2.374 296 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 296 K C 0.396 177.059 176.600 0.104 0.000 1.023 296 K CA -0.285 56.018 56.287 0.028 0.000 1.103 296 K CB 0.348 32.862 32.500 0.024 0.000 0.848 296 K HN 0.131 nan 8.250 nan 0.000 0.528 297 L N 2.110 123.434 121.223 0.169 0.000 3.660 297 L HA -0.222 4.118 4.340 -0.000 0.000 0.440 297 L C -0.425 176.691 176.870 0.410 0.000 1.262 297 L CA 0.928 55.993 54.840 0.376 0.000 0.837 297 L CB -1.272 40.978 42.059 0.317 0.000 1.689 297 L HN 0.267 nan 8.230 nan 0.000 0.890 298 E N 1.170 121.610 120.200 0.401 0.000 1.924 298 E HA 0.430 4.780 4.350 -0.000 0.000 0.261 298 E C -0.562 176.208 176.600 0.282 0.000 1.088 298 E CA -0.401 56.148 56.400 0.248 0.000 0.909 298 E CB 0.274 30.063 29.700 0.149 0.000 1.112 298 E HN 0.450 nan 8.360 nan 0.000 0.425 299 Y N 0.853 121.093 120.300 -0.100 0.000 2.638 299 Y HA 0.543 5.093 4.550 -0.000 0.000 0.335 299 Y C -1.489 174.221 175.900 -0.316 0.000 1.155 299 Y CA -1.388 56.487 58.100 -0.375 0.000 1.046 299 Y CB 1.301 39.206 38.460 -0.925 0.000 1.303 299 Y HN 0.059 nan 8.280 nan 0.000 0.460 300 D N 0.984 121.112 120.400 -0.452 0.000 2.581 300 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 300 D C -1.573 174.539 176.300 -0.312 0.000 1.143 300 D CA -0.346 53.398 54.000 -0.426 0.000 0.881 300 D CB 2.648 43.349 40.800 -0.166 0.000 1.500 300 D HN 0.399 nan 8.370 nan 0.000 0.458 301 F N 1.330 121.186 119.950 -0.155 0.000 2.394 301 F HA 0.291 4.817 4.527 -0.000 0.000 0.340 301 F C -1.401 174.351 175.800 -0.079 0.000 1.105 301 F CA -1.357 56.556 58.000 -0.145 0.000 1.124 301 F CB 0.645 39.426 39.000 -0.364 0.000 1.145 301 F HN -0.060 nan 8.300 nan 0.000 0.505 302 P HA 0.102 nan 4.420 nan 0.000 0.272 302 P C -0.784 176.574 177.300 0.097 0.000 1.230 302 P CA -0.394 62.761 63.100 0.092 0.000 0.788 302 P CB 0.680 32.417 31.700 0.061 0.000 0.949 303 E N 0.737 120.963 120.200 0.044 0.000 2.415 303 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 303 E C 1.130 177.733 176.600 0.006 0.000 1.038 303 E CA 1.524 57.939 56.400 0.025 0.000 0.921 303 E CB -0.245 29.460 29.700 0.009 0.000 0.950 303 E HN 0.563 nan 8.360 nan 0.000 0.438 304 K N 1.884 122.283 120.400 -0.001 0.000 3.500 304 K HA -0.244 4.076 4.320 -0.000 0.000 0.313 304 K C 0.232 176.748 176.600 -0.140 0.000 1.338 304 K CA 1.187 57.449 56.287 -0.042 0.000 0.963 304 K CB -2.675 29.791 32.500 -0.056 0.000 1.267 304 K HN 0.458 nan 8.250 nan 0.000 0.448 305 F N 1.696 121.496 119.950 -0.251 0.000 2.590 305 F HA 0.481 5.008 4.527 -0.000 0.000 0.389 305 F C 0.527 176.138 175.800 -0.315 0.000 1.049 305 F CA -0.739 57.038 58.000 -0.372 0.000 1.199 305 F CB -0.040 38.838 39.000 -0.202 0.000 1.058 305 F HN 0.251 nan 8.300 nan 0.000 0.556 306 F N 8.065 127.945 119.950 -0.116 0.000 2.580 306 F HA 0.008 4.535 4.527 -0.000 0.000 0.398 306 F C -1.290 174.548 175.800 0.063 0.000 1.023 306 F CA -1.522 56.466 58.000 -0.019 0.000 1.188 306 F CB -0.589 38.389 39.000 -0.035 0.000 1.005 306 F HN 0.451 nan 8.300 nan 0.000 0.546 307 P HA -0.187 nan 4.420 nan 0.000 0.215 307 P C 1.255 178.611 177.300 0.093 0.000 1.153 307 P CA 1.885 65.044 63.100 0.099 0.000 0.853 307 P CB 0.167 31.910 31.700 0.071 0.000 0.788 308 K N -0.880 119.618 120.400 0.164 0.000 2.217 308 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 308 K C 2.077 178.720 176.600 0.073 0.000 1.051 308 K CA 1.110 57.519 56.287 0.204 0.000 0.952 308 K CB -0.433 32.252 32.500 0.308 0.000 0.736 308 K HN 0.037 nan 8.250 nan 0.000 0.453 309 A N 1.493 124.218 122.820 -0.159 0.000 1.897 309 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 309 A C 2.067 179.639 177.584 -0.020 0.000 1.181 309 A CA 1.244 52.968 52.037 -0.521 0.000 0.620 309 A CB -0.397 18.248 19.000 -0.592 0.000 0.821 309 A HN 0.216 nan 8.150 nan 0.000 0.443 310 R N -0.028 120.522 120.500 0.084 0.000 2.083 310 R HA -0.244 4.096 4.340 -0.000 0.000 0.237 310 R C 1.891 178.001 176.300 -0.317 0.000 1.137 310 R CA 2.264 58.111 56.100 -0.421 0.000 0.951 310 R CB -0.553 29.283 30.300 -0.773 0.000 0.851 310 R HN 0.553 nan 8.270 nan 0.000 0.434 311 D N -0.294 120.025 120.400 -0.135 0.000 2.123 311 D HA -0.203 4.436 4.640 -0.000 0.000 0.196 311 D C 1.909 178.200 176.300 -0.014 0.000 0.992 311 D CA 1.277 55.269 54.000 -0.013 0.000 0.833 311 D CB -0.041 40.842 40.800 0.138 0.000 0.954 311 D HN 0.225 nan 8.370 nan 0.000 0.455 312 L N -0.033 121.084 121.223 -0.177 0.000 2.017 312 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 312 L C 2.217 179.001 176.870 -0.143 0.000 1.073 312 L CA 1.422 56.002 54.840 -0.433 0.000 0.745 312 L CB -0.700 40.955 42.059 -0.674 0.000 0.894 312 L HN 0.048 nan 8.230 nan 0.000 0.432 313 V N -0.011 119.881 119.914 -0.036 0.000 2.332 313 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 313 V C 2.513 178.677 176.094 0.118 0.000 1.055 313 V CA 2.068 64.418 62.300 0.084 0.000 1.038 313 V CB -0.728 31.266 31.823 0.285 0.000 0.651 313 V HN 0.528 nan 8.190 nan 0.000 0.450 314 E N -0.211 120.081 120.200 0.153 0.000 2.204 314 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 314 E C 2.031 178.691 176.600 0.099 0.000 0.990 314 E CA 0.970 57.468 56.400 0.163 0.000 0.821 314 E CB -0.115 29.642 29.700 0.094 0.000 0.750 314 E HN 0.566 nan 8.360 nan 0.000 0.477 315 K N -0.086 120.348 120.400 0.057 0.000 2.426 315 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 315 K C 1.549 178.181 176.600 0.054 0.000 1.028 315 K CA 0.211 56.533 56.287 0.058 0.000 1.047 315 K CB 0.437 32.970 32.500 0.055 0.000 0.821 315 K HN 0.101 nan 8.250 nan 0.000 0.513 316 L N -0.123 121.119 121.223 0.032 0.000 2.467 316 L HA 0.142 4.482 4.340 -0.000 0.000 0.213 316 L C 0.643 177.514 176.870 0.001 0.000 1.053 316 L CA 0.069 54.926 54.840 0.028 0.000 0.847 316 L CB 0.301 42.358 42.059 -0.005 0.000 1.075 316 L HN 0.028 nan 8.230 nan 0.000 0.479 317 L N 2.232 123.381 121.223 -0.124 0.000 2.423 317 L HA 0.218 4.558 4.340 -0.000 0.000 0.249 317 L C -0.942 175.998 176.870 0.116 0.000 1.276 317 L CA -0.262 54.369 54.840 -0.349 0.000 1.199 317 L CB 0.019 41.715 42.059 -0.605 0.000 1.407 317 L HN -0.064 nan 8.230 nan 0.000 0.410 318 V N 2.249 122.361 119.914 0.329 0.000 2.487 318 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 318 V C 1.145 177.457 176.094 0.364 0.000 1.028 318 V CA -0.576 61.902 62.300 0.297 0.000 0.860 318 V CB 2.288 34.222 31.823 0.184 0.000 0.991 318 V HN 0.539 nan 8.190 nan 0.000 0.427 319 L N 1.262 122.640 121.223 0.259 0.000 2.012 319 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 319 L C 1.273 178.165 176.870 0.036 0.000 1.073 319 L CA 1.325 56.235 54.840 0.116 0.000 0.748 319 L CB -0.088 42.008 42.059 0.061 0.000 0.891 319 L HN 0.717 nan 8.230 nan 0.000 0.431 320 D N 0.494 120.928 120.400 0.057 0.000 2.342 320 D HA 0.108 4.748 4.640 -0.000 0.000 0.260 320 D C 0.943 177.271 176.300 0.047 0.000 1.278 320 D CA 0.415 54.433 54.000 0.031 0.000 0.910 320 D CB 1.618 42.439 40.800 0.035 0.000 1.079 320 D HN 0.151 nan 8.370 nan 0.000 0.496 321 A N 3.102 125.933 122.820 0.018 0.000 2.070 321 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 321 A C 1.900 179.506 177.584 0.037 0.000 1.159 321 A CA 1.778 53.835 52.037 0.034 0.000 0.656 321 A CB -0.530 18.468 19.000 -0.004 0.000 0.800 321 A HN 0.644 nan 8.150 nan 0.000 0.453 322 T N -3.664 110.905 114.554 0.025 0.000 3.129 322 T HA 0.191 4.540 4.350 -0.000 0.000 0.251 322 T C 1.021 175.740 174.700 0.031 0.000 1.117 322 T CA 0.785 62.898 62.100 0.022 0.000 1.034 322 T CB -0.122 68.753 68.868 0.012 0.000 0.968 322 T HN 0.468 nan 8.240 nan 0.000 0.526 323 K N 0.399 120.827 120.400 0.047 0.000 2.438 323 K HA 0.267 4.587 4.320 -0.000 0.000 0.205 323 K C 0.146 176.786 176.600 0.067 0.000 1.033 323 K CA -0.371 55.947 56.287 0.053 0.000 1.089 323 K CB 0.746 33.279 32.500 0.056 0.000 0.857 323 K HN 0.257 nan 8.250 nan 0.000 0.522 324 R N 1.355 121.898 120.500 0.073 0.000 2.308 324 R HA 0.160 4.499 4.340 -0.000 0.000 0.305 324 R C -0.330 175.995 176.300 0.042 0.000 1.053 324 R CA -0.777 55.372 56.100 0.081 0.000 0.957 324 R CB 0.624 30.994 30.300 0.117 0.000 1.022 324 R HN -0.069 nan 8.270 nan 0.000 0.461 325 L N 2.511 123.758 121.223 0.040 0.000 2.559 325 L HA 0.052 4.392 4.340 -0.000 0.000 0.274 325 L C 1.240 178.077 176.870 -0.055 0.000 1.205 325 L CA 1.981 56.830 54.840 0.015 0.000 0.907 325 L CB 0.501 42.590 42.059 0.051 0.000 1.153 325 L HN 0.975 nan 8.230 nan 0.000 0.490 326 G N 2.026 110.739 108.800 -0.145 0.000 2.279 326 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 326 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 326 G C 0.484 175.206 174.900 -0.297 0.000 1.015 326 G CA -0.016 44.851 45.100 -0.388 0.000 0.621 326 G HN 1.145 nan 8.290 nan 0.000 0.506 327 C N 0.499 119.737 119.300 -0.105 0.000 2.656 327 C HA 0.821 5.281 4.460 -0.000 0.000 0.391 327 C C 1.961 176.937 174.990 -0.023 0.000 1.300 327 C CA 1.061 60.058 59.018 -0.036 0.000 2.302 327 C CB 0.730 28.472 27.740 0.003 0.000 2.655 327 C HN 1.417 nan 8.230 nan 0.000 0.656 328 E N 0.506 120.707 120.200 0.002 0.000 2.160 328 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 328 E C 1.527 178.132 176.600 0.008 0.000 0.991 328 E CA 2.117 58.524 56.400 0.012 0.000 0.810 328 E CB -0.777 28.932 29.700 0.015 0.000 0.742 328 E HN 0.955 nan 8.360 nan 0.000 0.466 329 E N -0.550 119.653 120.200 0.005 0.000 2.347 329 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 329 E C 1.505 178.111 176.600 0.010 0.000 1.008 329 E CA 0.820 57.225 56.400 0.008 0.000 0.852 329 E CB 0.249 29.954 29.700 0.008 0.000 0.783 329 E HN 0.414 nan 8.360 nan 0.000 0.505 330 M N 0.398 120.002 119.600 0.007 0.000 2.475 330 M HA 0.107 4.587 4.480 -0.000 0.000 0.261 330 M C -0.334 175.969 176.300 0.004 0.000 1.177 330 M CA 0.366 55.671 55.300 0.009 0.000 0.979 330 M CB 0.303 32.908 32.600 0.009 0.000 1.482 330 M HN -0.091 nan 8.290 nan 0.000 0.484 331 E N -0.287 119.916 120.200 0.006 0.000 3.181 331 E HA -0.145 4.205 4.350 -0.000 0.000 0.293 331 E C 0.737 177.342 176.600 0.008 0.000 0.936 331 E CA 0.947 57.354 56.400 0.012 0.000 0.975 331 E CB -2.377 27.333 29.700 0.017 0.000 1.496 331 E HN 0.731 nan 8.360 nan 0.000 0.429 332 G N -0.419 108.370 108.800 -0.017 0.000 2.568 332 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.222 332 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.222 332 G C 0.354 175.190 174.900 -0.106 0.000 1.321 332 G CA 0.034 45.123 45.100 -0.019 0.000 0.893 332 G HN 0.101 nan 8.290 nan 0.000 0.569 333 Y N 1.814 122.111 120.300 -0.004 0.000 2.516 333 Y HA 0.168 4.717 4.550 -0.000 0.000 0.291 333 Y C 2.926 178.760 175.900 -0.110 0.000 1.131 333 Y CA 1.931 59.996 58.100 -0.058 0.000 1.281 333 Y CB -0.267 38.139 38.460 -0.089 0.000 1.013 333 Y HN 0.717 nan 8.280 nan 0.000 0.554 334 G N 1.050 109.867 108.800 0.029 0.000 2.480 334 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 334 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 334 G C -0.565 174.332 174.900 -0.004 0.000 1.200 334 G CA 0.851 45.943 45.100 -0.014 0.000 0.782 334 G HN 0.268 nan 8.290 nan 0.000 0.554 335 P HA -0.047 nan 4.420 nan 0.000 0.218 335 P C 1.960 179.323 177.300 0.105 0.000 1.148 335 P CA 0.432 63.567 63.100 0.058 0.000 0.822 335 P CB -0.049 31.678 31.700 0.046 0.000 0.784 336 L N 0.235 121.489 121.223 0.052 0.000 2.027 336 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 336 L C 1.846 178.866 176.870 0.249 0.000 1.074 336 L CA 2.042 56.962 54.840 0.133 0.000 0.745 336 L CB -1.128 40.923 42.059 -0.012 0.000 0.898 336 L HN -0.202 nan 8.230 nan 0.000 0.433 337 K N -0.517 119.859 120.400 -0.040 0.000 2.283 337 K HA 0.051 4.370 4.320 -0.000 0.000 0.202 337 K C 1.771 178.512 176.600 0.234 0.000 1.048 337 K CA 0.890 56.999 56.287 -0.297 0.000 0.948 337 K CB -0.232 31.579 32.500 -1.148 0.000 0.742 337 K HN 0.446 nan 8.250 nan 0.000 0.458 338 A N 0.781 123.730 122.820 0.216 0.000 2.251 338 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 338 A C 0.378 178.152 177.584 0.316 0.000 1.187 338 A CA -0.044 52.143 52.037 0.250 0.000 0.823 338 A CB -0.466 18.617 19.000 0.138 0.000 0.846 338 A HN 0.274 nan 8.150 nan 0.000 0.486 339 H N 0.652 119.939 119.070 0.362 0.000 2.972 339 H HA 0.042 4.598 4.556 -0.000 0.000 0.343 339 H C -1.719 173.749 175.328 0.232 0.000 1.054 339 H CA -0.818 55.393 56.048 0.271 0.000 1.412 339 H CB 1.030 30.948 29.762 0.261 0.000 1.385 339 H HN 0.019 nan 8.280 nan 0.000 0.600 340 P HA -0.181 nan 4.420 nan 0.000 0.218 340 P C 1.366 178.723 177.300 0.096 0.000 1.146 340 P CA 0.904 63.948 63.100 -0.093 0.000 0.813 340 P CB -0.182 31.395 31.700 -0.205 0.000 0.778 341 F N -0.448 119.556 119.950 0.090 0.000 2.202 341 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 341 F C 1.285 177.012 175.800 -0.121 0.000 1.082 341 F CA 1.348 59.310 58.000 -0.065 0.000 1.313 341 F CB -0.609 38.255 39.000 -0.228 0.000 1.024 341 F HN -0.175 nan 8.300 nan 0.000 0.495 342 F N 0.204 120.259 119.950 0.175 0.000 2.660 342 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 342 F C 1.949 177.765 175.800 0.026 0.000 1.103 342 F CA -0.066 57.958 58.000 0.039 0.000 1.340 342 F CB -1.217 38.020 39.000 0.394 0.000 1.048 342 F HN 0.048 nan 8.300 nan 0.000 0.551 343 E N 0.958 121.243 120.200 0.142 0.000 2.114 343 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 343 E C 2.035 178.665 176.600 0.051 0.000 1.008 343 E CA 1.929 58.393 56.400 0.106 0.000 0.810 343 E CB 0.039 29.770 29.700 0.051 0.000 0.739 343 E HN 0.353 nan 8.360 nan 0.000 0.456 344 S N -0.543 115.144 115.700 -0.021 0.000 2.593 344 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 344 S C 0.513 175.053 174.600 -0.101 0.000 0.966 344 S CA -0.388 57.779 58.200 -0.054 0.000 0.914 344 S CB 0.382 63.534 63.200 -0.080 0.000 0.776 344 S HN 0.020 nan 8.310 nan 0.000 0.523 345 V N 2.687 122.507 119.914 -0.155 0.000 2.614 345 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 345 V C 0.352 176.234 176.094 -0.355 0.000 1.049 345 V CA -0.065 62.001 62.300 -0.390 0.000 1.038 345 V CB 1.103 32.423 31.823 -0.839 0.000 0.980 345 V HN 0.362 nan 8.190 nan 0.000 0.481 346 T N 5.382 119.763 114.554 -0.288 0.000 2.781 346 T HA 0.179 4.529 4.350 -0.000 0.000 0.305 346 T C 0.407 175.017 174.700 -0.151 0.000 1.001 346 T CA -0.053 61.967 62.100 -0.134 0.000 0.950 346 T CB 0.229 69.069 68.868 -0.047 0.000 0.955 346 T HN 0.728 nan 8.240 nan 0.000 0.471 347 W N 1.437 122.746 121.300 0.015 0.000 2.584 347 W HA 0.098 4.758 4.660 -0.000 0.000 0.264 347 W C 2.396 178.937 176.519 0.036 0.000 1.264 347 W CA 0.681 58.032 57.345 0.010 0.000 1.306 347 W CB -0.004 29.457 29.460 0.001 0.000 1.110 347 W HN 0.801 nan 8.180 nan 0.000 0.606 348 E N 1.285 121.621 120.200 0.226 0.000 2.208 348 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 348 E C 0.976 177.642 176.600 0.110 0.000 0.988 348 E CA 1.526 58.019 56.400 0.156 0.000 0.828 348 E CB -0.823 28.940 29.700 0.106 0.000 0.763 348 E HN 0.386 nan 8.360 nan 0.000 0.478 349 N N -0.643 118.109 118.700 0.087 0.000 2.598 349 N HA 0.173 4.913 4.740 -0.000 0.000 0.295 349 N C 0.654 176.196 175.510 0.053 0.000 1.729 349 N CA -0.181 52.892 53.050 0.038 0.000 0.877 349 N CB -0.680 37.796 38.487 -0.018 0.000 1.405 349 N HN 0.282 nan 8.380 nan 0.000 0.491 350 L N 0.354 121.665 121.223 0.146 0.000 2.079 350 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 350 L C 2.402 179.495 176.870 0.372 0.000 1.081 350 L CA 2.086 57.065 54.840 0.232 0.000 0.752 350 L CB -0.563 41.634 42.059 0.230 0.000 0.896 350 L HN 0.538 nan 8.230 nan 0.000 0.433 351 H N -1.418 117.721 119.070 0.114 0.000 2.545 351 H HA -0.093 4.463 4.556 -0.000 0.000 0.282 351 H C 1.865 177.032 175.328 -0.268 0.000 1.020 351 H CA 0.833 56.766 56.048 -0.192 0.000 1.243 351 H CB -0.073 29.418 29.762 -0.451 0.000 1.377 351 H HN 0.392 nan 8.280 nan 0.000 0.581 352 Q N 0.198 119.746 119.800 -0.419 0.000 2.319 352 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 352 Q C 0.025 175.995 176.000 -0.050 0.000 0.896 352 Q CA -0.123 55.490 55.803 -0.316 0.000 0.942 352 Q CB 0.690 29.209 28.738 -0.364 0.000 1.083 352 Q HN 0.619 nan 8.270 nan 0.000 0.510 353 Q N 0.465 120.331 119.800 0.110 0.000 2.259 353 Q HA 0.214 4.554 4.340 -0.000 0.000 0.246 353 Q C -0.588 175.487 176.000 0.124 0.000 0.920 353 Q CA -0.025 55.855 55.803 0.129 0.000 0.895 353 Q CB 1.268 30.131 28.738 0.207 0.000 1.220 353 Q HN -0.040 nan 8.270 nan 0.000 0.439 354 T N 4.153 118.673 114.554 -0.056 0.000 2.737 354 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 354 T C -2.224 172.194 174.700 -0.471 0.000 0.922 354 T CA -1.222 60.781 62.100 -0.162 0.000 1.079 354 T CB 0.318 69.102 68.868 -0.139 0.000 0.892 354 T HN 0.322 nan 8.240 nan 0.000 0.514 355 P HA 0.170 nan 4.420 nan 0.000 0.267 355 P C -2.255 174.607 177.300 -0.731 0.000 1.200 355 P CA -1.151 61.239 63.100 -1.183 0.000 0.772 355 P CB -0.257 30.962 31.700 -0.803 0.000 0.855 356 P HA 0.162 nan 4.420 nan 0.000 0.275 356 P C -0.358 176.784 177.300 -0.263 0.000 1.228 356 P CA -0.119 62.747 63.100 -0.389 0.000 0.786 356 P CB 0.205 31.712 31.700 -0.321 0.000 0.927 357 K N 3.302 123.583 120.400 -0.197 0.000 2.401 357 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 357 K C 0.236 176.735 176.600 -0.167 0.000 1.018 357 K CA -0.299 55.893 56.287 -0.158 0.000 0.981 357 K CB -0.524 31.904 32.500 -0.120 0.000 0.933 357 K HN 0.531 nan 8.250 nan 0.000 0.477 358 L N 4.204 125.313 121.223 -0.189 0.000 2.283 358 L HA 0.134 4.474 4.340 -0.000 0.000 0.287 358 L C 1.331 178.109 176.870 -0.153 0.000 1.073 358 L CA -0.231 54.452 54.840 -0.261 0.000 0.822 358 L CB -0.091 41.763 42.059 -0.343 0.000 1.186 358 L HN 1.147 nan 8.230 nan 0.000 0.436 359 T N 2.233 116.705 114.554 -0.137 0.000 13.493 359 T HA -0.384 3.966 4.350 -0.000 0.000 0.418 359 T C 0.254 174.920 174.700 -0.055 0.000 1.442 359 T CA 1.881 63.939 62.100 -0.070 0.000 2.346 359 T CB -0.598 68.247 68.868 -0.038 0.000 2.786 359 T HN 0.997 nan 8.240 nan 0.000 0.537 360 A N 0.000 122.798 122.820 -0.037 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 nan 52.037 nan 0.000 0.836 360 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486