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 1is7_1_G DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.305 176.300 0.008 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.227 nan 4.420 nan 0.000 0.282 49 P C -0.603 176.709 177.300 0.021 0.000 1.262 49 P CA -0.518 62.594 63.100 0.020 0.000 0.773 49 P CB 0.940 32.645 31.700 0.010 0.000 0.879 50 R N 1.877 122.398 120.500 0.036 0.000 2.758 50 R HA 0.221 4.561 4.340 -0.000 0.000 0.263 50 R C 0.179 176.495 176.300 0.028 0.000 1.010 50 R CA 0.588 56.706 56.100 0.030 0.000 1.114 50 R CB 0.267 30.601 30.300 0.056 0.000 0.985 50 R HN 0.787 nan 8.270 nan 0.000 0.439 51 S N 0.761 116.475 115.700 0.022 0.000 2.618 51 S HA 0.219 4.689 4.470 -0.000 0.000 0.277 51 S C 0.283 174.897 174.600 0.024 0.000 1.138 51 S CA -1.100 57.113 58.200 0.021 0.000 0.844 51 S CB 1.745 64.954 63.200 0.014 0.000 1.127 51 S HN 0.621 nan 8.310 nan 0.000 0.474 52 E N 1.176 121.390 120.200 0.024 0.000 2.187 52 E HA -0.235 4.114 4.350 -0.000 0.000 0.199 52 E C 1.559 178.174 176.600 0.025 0.000 1.004 52 E CA 1.701 58.117 56.400 0.027 0.000 0.813 52 E CB -0.215 29.500 29.700 0.024 0.000 0.736 52 E HN 0.868 nan 8.360 nan 0.000 0.468 53 E N 0.663 120.874 120.200 0.020 0.000 2.047 53 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 53 E C 1.388 177.999 176.600 0.019 0.000 0.987 53 E CA 1.166 57.577 56.400 0.018 0.000 0.799 53 E CB 0.132 29.840 29.700 0.013 0.000 0.752 53 E HN 0.102 nan 8.360 nan 0.000 0.449 54 D N 0.802 121.212 120.400 0.016 0.000 2.133 54 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 54 D C 1.679 177.990 176.300 0.019 0.000 0.997 54 D CA 0.979 54.986 54.000 0.013 0.000 0.840 54 D CB -0.592 40.213 40.800 0.008 0.000 0.947 54 D HN 0.212 nan 8.370 nan 0.000 0.452 55 N N 1.023 119.740 118.700 0.028 0.000 2.025 55 N HA -0.148 4.591 4.740 -0.000 0.000 0.194 55 N C 1.702 177.238 175.510 0.042 0.000 1.044 55 N CA 0.953 54.026 53.050 0.038 0.000 0.851 55 N CB -0.405 38.110 38.487 0.048 0.000 1.036 55 N HN 0.435 nan 8.380 nan 0.000 0.422 56 E N 0.714 120.940 120.200 0.043 0.000 2.160 56 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 56 E C 1.887 178.515 176.600 0.047 0.000 0.991 56 E CA 0.642 57.072 56.400 0.050 0.000 0.810 56 E CB -0.155 29.570 29.700 0.041 0.000 0.742 56 E HN 0.364 nan 8.360 nan 0.000 0.466 57 L N 0.711 121.953 121.223 0.032 0.000 2.478 57 L HA -0.029 4.310 4.340 -0.000 0.000 0.223 57 L C 1.733 178.615 176.870 0.020 0.000 1.140 57 L CA 0.379 55.235 54.840 0.025 0.000 0.842 57 L CB -0.165 41.903 42.059 0.015 0.000 0.953 57 L HN 0.113 nan 8.230 nan 0.000 0.452 58 N N -0.573 118.139 118.700 0.020 0.000 2.332 58 N HA 0.012 4.751 4.740 -0.000 0.000 0.190 58 N C 1.723 177.236 175.510 0.006 0.000 1.117 58 N CA 0.111 53.164 53.050 0.005 0.000 0.883 58 N CB 0.542 39.028 38.487 -0.003 0.000 1.089 58 N HN 0.109 nan 8.380 nan 0.000 0.480 59 L N 2.894 124.139 121.223 0.035 0.000 1.997 59 L HA -0.104 4.235 4.340 -0.000 0.000 0.216 59 L C -0.960 175.911 176.870 0.001 0.000 1.074 59 L CA 2.345 57.214 54.840 0.049 0.000 0.763 59 L CB -1.428 40.705 42.059 0.123 0.000 0.890 59 L HN 0.018 nan 8.230 nan 0.000 0.434 60 P HA -0.134 nan 4.420 nan 0.000 0.216 60 P C 1.209 178.453 177.300 -0.093 0.000 1.150 60 P CA 1.572 64.679 63.100 0.012 0.000 0.837 60 P CB -0.185 31.566 31.700 0.084 0.000 0.786 61 N N -0.840 117.820 118.700 -0.067 0.000 2.166 61 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 61 N C 1.722 177.146 175.510 -0.144 0.000 1.019 61 N CA 1.077 54.072 53.050 -0.091 0.000 0.856 61 N CB -0.556 37.893 38.487 -0.065 0.000 0.993 61 N HN 0.210 nan 8.380 nan 0.000 0.426 62 L N 0.859 121.998 121.223 -0.141 0.000 2.023 62 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 62 L C 2.587 179.324 176.870 -0.221 0.000 1.073 62 L CA 0.951 55.685 54.840 -0.176 0.000 0.745 62 L CB -0.581 41.441 42.059 -0.061 0.000 0.900 62 L HN 0.059 nan 8.230 nan 0.000 0.435 63 A N 0.245 122.881 122.820 -0.306 0.000 1.917 63 A HA -0.265 4.054 4.320 -0.000 0.000 0.219 63 A C 2.504 179.833 177.584 -0.426 0.000 1.182 63 A CA 2.089 53.790 52.037 -0.560 0.000 0.633 63 A CB -0.786 17.390 19.000 -1.373 0.000 0.819 63 A HN 0.438 nan 8.150 nan 0.000 0.448 64 A N -0.355 122.270 122.820 -0.326 0.000 1.898 64 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 64 A C 2.525 180.004 177.584 -0.175 0.000 1.181 64 A CA 2.054 53.964 52.037 -0.212 0.000 0.620 64 A CB -1.040 17.872 19.000 -0.147 0.000 0.819 64 A HN 1.111 nan 8.150 nan 0.000 0.442 65 A N -1.460 121.226 122.820 -0.223 0.000 1.902 65 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 65 A C 2.115 179.544 177.584 -0.259 0.000 1.181 65 A CA 1.549 53.430 52.037 -0.261 0.000 0.623 65 A CB -0.803 17.979 19.000 -0.364 0.000 0.818 65 A HN 0.643 nan 8.150 nan 0.000 0.443 66 Y N -0.798 119.433 120.300 -0.115 0.000 2.263 66 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 66 Y C 3.141 178.990 175.900 -0.086 0.000 1.130 66 Y CA 1.076 59.122 58.100 -0.091 0.000 1.179 66 Y CB -0.065 38.332 38.460 -0.105 0.000 0.998 66 Y HN 0.377 nan 8.280 nan 0.000 0.532 67 S N -0.814 114.893 115.700 0.011 0.000 2.399 67 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 67 S C 2.325 176.925 174.600 -0.001 0.000 1.022 67 S CA 1.434 59.626 58.200 -0.013 0.000 0.983 67 S CB -0.511 62.645 63.200 -0.074 0.000 0.803 67 S HN 0.461 nan 8.310 nan 0.000 0.480 68 S N 0.865 116.551 115.700 -0.023 0.000 2.345 68 S HA 0.009 4.478 4.470 -0.000 0.000 0.219 68 S C 1.805 176.407 174.600 0.005 0.000 1.031 68 S CA 1.258 59.446 58.200 -0.019 0.000 0.984 68 S CB -0.580 62.593 63.200 -0.046 0.000 0.874 68 S HN 0.614 nan 8.310 nan 0.000 0.451 69 I N 1.242 121.824 120.570 0.019 0.000 2.194 69 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 69 I C 2.316 178.468 176.117 0.059 0.000 1.093 69 I CA 0.783 62.113 61.300 0.050 0.000 1.355 69 I CB -0.478 37.586 38.000 0.107 0.000 1.046 69 I HN 0.300 nan 8.210 nan 0.000 0.413 70 L N 0.761 122.023 121.223 0.065 0.000 1.990 70 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 70 L C 2.701 179.593 176.870 0.036 0.000 1.072 70 L CA 1.922 56.793 54.840 0.051 0.000 0.755 70 L CB -0.755 41.332 42.059 0.047 0.000 0.889 70 L HN 0.136 nan 8.230 nan 0.000 0.432 71 R N -1.383 119.134 120.500 0.028 0.000 2.070 71 R HA -0.110 4.229 4.340 -0.000 0.000 0.233 71 R C 2.147 178.459 176.300 0.020 0.000 1.137 71 R CA 1.564 57.677 56.100 0.021 0.000 0.945 71 R CB -0.641 29.668 30.300 0.015 0.000 0.845 71 R HN 0.308 nan 8.270 nan 0.000 0.430 72 S N 1.095 116.807 115.700 0.019 0.000 2.462 72 S HA -0.085 4.385 4.470 -0.000 0.000 0.243 72 S C 1.751 176.365 174.600 0.023 0.000 1.003 72 S CA 0.926 59.136 58.200 0.018 0.000 0.970 72 S CB -0.106 63.104 63.200 0.016 0.000 0.762 72 S HN 0.260 nan 8.310 nan 0.000 0.510 73 L N -0.604 120.636 121.223 0.028 0.000 2.463 73 L HA 0.279 4.619 4.340 -0.000 0.000 0.219 73 L C 1.802 178.686 176.870 0.024 0.000 1.088 73 L CA 0.601 55.458 54.840 0.029 0.000 0.849 73 L CB 0.041 42.121 42.059 0.036 0.000 1.012 73 L HN 0.500 nan 8.230 nan 0.000 0.468 74 G N -0.781 108.032 108.800 0.022 0.000 2.227 74 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.168 74 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.168 74 G C 0.081 174.993 174.900 0.020 0.000 1.006 74 G CA -0.564 44.548 45.100 0.020 0.000 0.684 74 G HN 0.110 nan 8.290 nan 0.000 0.489 75 E N 0.686 120.899 120.200 0.023 0.000 2.314 75 E HA 0.433 4.783 4.350 -0.000 0.000 0.262 75 E C -0.927 175.687 176.600 0.024 0.000 1.093 75 E CA -0.487 55.927 56.400 0.023 0.000 0.908 75 E CB 1.342 31.058 29.700 0.026 0.000 1.091 75 E HN 0.167 nan 8.360 nan 0.000 0.425 76 D N 1.915 122.329 120.400 0.024 0.000 2.443 76 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 76 D C -2.042 174.277 176.300 0.031 0.000 1.097 76 D CA -2.314 51.701 54.000 0.025 0.000 0.865 76 D CB 1.103 41.917 40.800 0.022 0.000 1.034 76 D HN -0.081 nan 8.370 nan 0.000 0.511 77 P HA -0.094 nan 4.420 nan 0.000 0.234 77 P C 0.740 178.072 177.300 0.054 0.000 1.162 77 P CA 0.758 63.886 63.100 0.046 0.000 0.759 77 P CB 0.325 32.052 31.700 0.045 0.000 0.813 78 Q N -1.476 118.350 119.800 0.043 0.000 2.391 78 Q HA 0.110 4.449 4.340 -0.000 0.000 0.211 78 Q C 0.724 176.745 176.000 0.035 0.000 0.908 78 Q CA 0.266 56.094 55.803 0.042 0.000 0.920 78 Q CB -0.074 28.685 28.738 0.035 0.000 1.056 78 Q HN 0.375 nan 8.270 nan 0.000 0.523 79 R N 1.209 121.727 120.500 0.030 0.000 2.587 79 R HA -0.082 4.258 4.340 -0.000 0.000 0.268 79 R C 1.728 178.043 176.300 0.025 0.000 0.978 79 R CA 0.805 56.919 56.100 0.024 0.000 1.097 79 R CB 0.030 30.343 30.300 0.022 0.000 0.917 79 R HN 0.322 nan 8.270 nan 0.000 0.414 80 Q N 2.254 122.065 119.800 0.018 0.000 2.248 80 Q HA -0.138 4.201 4.340 -0.000 0.000 0.208 80 Q C 1.977 177.987 176.000 0.017 0.000 0.984 80 Q CA 2.102 57.914 55.803 0.015 0.000 0.875 80 Q CB -0.538 28.206 28.738 0.009 0.000 0.910 80 Q HN 0.919 nan 8.270 nan 0.000 0.433 81 G N -1.677 107.133 108.800 0.017 0.000 2.986 81 G HA2 0.322 4.282 3.960 -0.000 0.000 0.213 81 G HA3 0.322 4.282 3.960 -0.000 0.000 0.213 81 G C 1.096 176.010 174.900 0.023 0.000 1.156 81 G CA 0.508 45.618 45.100 0.017 0.000 0.763 81 G HN 0.401 nan 8.290 nan 0.000 0.547 82 L N 0.246 121.488 121.223 0.032 0.000 2.638 82 L HA 0.478 4.818 4.340 -0.000 0.000 0.232 82 L C 2.342 179.253 176.870 0.067 0.000 1.099 82 L CA 0.365 55.229 54.840 0.041 0.000 0.883 82 L CB -0.049 42.032 42.059 0.036 0.000 1.136 82 L HN 0.082 nan 8.230 nan 0.000 0.492 83 L N -0.392 120.873 121.223 0.070 0.000 1.971 83 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 83 L C 1.906 178.880 176.870 0.173 0.000 1.072 83 L CA 1.719 56.621 54.840 0.104 0.000 0.758 83 L CB -0.430 41.670 42.059 0.067 0.000 0.889 83 L HN 0.196 nan 8.230 nan 0.000 0.433 84 K N -1.061 119.420 120.400 0.134 0.000 2.487 84 K HA -0.006 4.314 4.320 -0.000 0.000 0.192 84 K C 1.832 178.563 176.600 0.218 0.000 1.027 84 K CA 0.503 56.904 56.287 0.189 0.000 1.054 84 K CB 0.013 32.559 32.500 0.075 0.000 0.824 84 K HN 0.275 nan 8.250 nan 0.000 0.510 85 T N 1.638 116.273 114.554 0.135 0.000 2.652 85 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 85 T C -1.016 173.710 174.700 0.044 0.000 1.039 85 T CA 1.196 63.334 62.100 0.063 0.000 1.153 85 T CB -0.877 68.004 68.868 0.022 0.000 0.863 85 T HN 0.113 nan 8.240 nan 0.000 0.428 86 P HA -0.133 nan 4.420 nan 0.000 0.217 86 P C 1.183 178.402 177.300 -0.136 0.000 1.151 86 P CA 1.053 64.114 63.100 -0.065 0.000 0.849 86 P CB -0.097 31.478 31.700 -0.208 0.000 0.787 87 W N -0.554 120.762 121.300 0.026 0.000 2.441 87 W HA 0.046 4.706 4.660 -0.001 0.000 0.302 87 W C 2.381 178.887 176.519 -0.022 0.000 1.191 87 W CA 0.939 58.293 57.345 0.015 0.000 1.327 87 W CB -0.794 28.668 29.460 0.003 0.000 1.128 87 W HN -0.038 nan 8.180 nan 0.000 0.522 88 R N 0.308 120.905 120.500 0.161 0.000 2.081 88 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 88 R C 2.393 178.645 176.300 -0.080 0.000 1.131 88 R CA 1.652 57.769 56.100 0.028 0.000 0.960 88 R CB -0.827 29.475 30.300 0.005 0.000 0.856 88 R HN -0.000 nan 8.270 nan 0.000 0.436 89 A N 1.217 123.940 122.820 -0.162 0.000 1.933 89 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 89 A C 2.347 179.758 177.584 -0.289 0.000 1.175 89 A CA 1.722 53.523 52.037 -0.393 0.000 0.628 89 A CB -0.566 17.951 19.000 -0.805 0.000 0.814 89 A HN 0.408 nan 8.150 nan 0.000 0.444 90 A N -0.956 121.835 122.820 -0.048 0.000 1.898 90 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 90 A C 2.299 179.907 177.584 0.040 0.000 1.181 90 A CA 2.170 54.283 52.037 0.127 0.000 0.620 90 A CB -1.239 17.810 19.000 0.082 0.000 0.819 90 A HN 0.430 nan 8.150 nan 0.000 0.442 91 T N 0.579 115.139 114.554 0.011 0.000 2.746 91 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 91 T C 2.207 176.855 174.700 -0.087 0.000 1.039 91 T CA 1.607 63.705 62.100 -0.003 0.000 1.142 91 T CB -0.496 68.372 68.868 0.001 0.000 0.866 91 T HN 0.589 nan 8.240 nan 0.000 0.444 92 A N 1.698 124.397 122.820 -0.203 0.000 1.858 92 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 92 A C 2.247 179.454 177.584 -0.627 0.000 1.190 92 A CA 1.982 53.733 52.037 -0.477 0.000 0.617 92 A CB -0.770 17.934 19.000 -0.493 0.000 0.827 92 A HN 0.403 nan 8.150 nan 0.000 0.443 93 M N -0.077 119.347 119.600 -0.293 0.000 2.435 93 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 93 M C 1.849 178.166 176.300 0.028 0.000 1.065 93 M CA 1.565 56.834 55.300 -0.052 0.000 1.076 93 M CB -0.603 32.103 32.600 0.177 0.000 1.403 93 M HN 0.544 nan 8.290 nan 0.000 0.454 94 Q N -2.075 117.730 119.800 0.008 0.000 2.250 94 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 94 Q C 1.810 177.856 176.000 0.077 0.000 0.941 94 Q CA 0.985 56.829 55.803 0.069 0.000 0.872 94 Q CB -0.183 28.597 28.738 0.071 0.000 0.965 94 Q HN 0.585 nan 8.270 nan 0.000 0.480 95 F N 0.308 120.190 119.950 -0.114 0.000 2.234 95 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 95 F C 1.395 177.254 175.800 0.097 0.000 1.087 95 F CA 1.201 59.162 58.000 -0.066 0.000 1.340 95 F CB -0.093 38.810 39.000 -0.163 0.000 1.031 95 F HN -0.024 nan 8.300 nan 0.000 0.500 96 F N -0.228 119.679 119.950 -0.071 0.000 2.558 96 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 96 F C 1.753 177.463 175.800 -0.149 0.000 1.119 96 F CA 0.771 58.685 58.000 -0.144 0.000 1.451 96 F CB -0.281 38.728 39.000 0.017 0.000 1.091 96 F HN 0.039 nan 8.300 nan 0.000 0.563 97 T N -2.917 111.697 114.554 0.099 0.000 3.182 97 T HA 0.079 4.429 4.350 -0.000 0.000 0.277 97 T C 1.133 175.849 174.700 0.027 0.000 1.013 97 T CA -0.512 61.636 62.100 0.080 0.000 0.900 97 T CB -0.213 68.852 68.868 0.328 0.000 1.098 97 T HN 0.290 nan 8.240 nan 0.000 0.543 98 K N 1.267 121.624 120.400 -0.072 0.000 2.585 98 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 98 K C 2.021 178.557 176.600 -0.107 0.000 1.037 98 K CA 0.953 57.204 56.287 -0.061 0.000 0.964 98 K CB -0.587 31.848 32.500 -0.108 0.000 0.787 98 K HN 0.306 nan 8.250 nan 0.000 0.488 99 G N 0.113 108.780 108.800 -0.223 0.000 2.572 99 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 99 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 99 G C 0.809 175.550 174.900 -0.265 0.000 1.133 99 G CA 0.054 44.984 45.100 -0.285 0.000 0.791 99 G HN 0.377 nan 8.290 nan 0.000 0.538 100 Y N 1.008 121.263 120.300 -0.075 0.000 2.352 100 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 100 Y C 2.746 178.611 175.900 -0.059 0.000 1.136 100 Y CA 1.114 59.178 58.100 -0.060 0.000 1.227 100 Y CB 0.192 38.635 38.460 -0.028 0.000 0.991 100 Y HN 0.338 nan 8.280 nan 0.000 0.545 101 Q N 0.997 120.850 119.800 0.087 0.000 2.294 101 Q HA 0.193 4.533 4.340 -0.000 0.000 0.256 101 Q C -0.795 175.201 176.000 -0.008 0.000 0.907 101 Q CA 0.294 56.121 55.803 0.040 0.000 0.954 101 Q CB -0.161 28.601 28.738 0.039 0.000 1.102 101 Q HN 0.446 nan 8.270 nan 0.000 0.429 102 E N 0.498 120.674 120.200 -0.040 0.000 2.423 102 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 102 E C -1.247 175.289 176.600 -0.107 0.000 1.030 102 E CA -0.680 55.676 56.400 -0.073 0.000 0.812 102 E CB 2.132 31.772 29.700 -0.099 0.000 1.313 102 E HN 0.356 nan 8.360 nan 0.000 0.456 103 T N -2.102 112.395 114.554 -0.096 0.000 2.900 103 T HA 0.367 4.717 4.350 -0.000 0.000 0.303 103 T C 0.781 175.434 174.700 -0.078 0.000 1.142 103 T CA -0.811 61.230 62.100 -0.097 0.000 1.007 103 T CB 1.079 69.921 68.868 -0.044 0.000 1.156 103 T HN 0.625 nan 8.240 nan 0.000 0.490 104 I N 1.207 121.746 120.570 -0.052 0.000 2.399 104 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 104 I C 2.009 178.121 176.117 -0.008 0.000 1.146 104 I CA 1.555 62.854 61.300 -0.002 0.000 1.412 104 I CB -0.197 37.844 38.000 0.067 0.000 1.076 104 I HN 0.778 nan 8.210 nan 0.000 0.432 105 S N 0.982 116.675 115.700 -0.013 0.000 2.359 105 S HA -0.215 4.254 4.470 -0.000 0.000 0.224 105 S C 1.512 176.101 174.600 -0.019 0.000 1.035 105 S CA 1.654 59.845 58.200 -0.014 0.000 1.018 105 S CB -0.491 62.702 63.200 -0.012 0.000 0.876 105 S HN 0.566 nan 8.310 nan 0.000 0.448 106 D N 1.155 121.542 120.400 -0.022 0.000 2.158 106 D HA -0.097 4.542 4.640 -0.000 0.000 0.197 106 D C 2.019 178.307 176.300 -0.019 0.000 0.995 106 D CA 1.090 55.078 54.000 -0.021 0.000 0.846 106 D CB -0.377 40.408 40.800 -0.025 0.000 0.941 106 D HN 0.310 nan 8.370 nan 0.000 0.456 107 V N 0.801 120.703 119.914 -0.019 0.000 2.278 107 V HA -0.099 4.021 4.120 -0.000 0.000 0.238 107 V C 1.940 178.021 176.094 -0.021 0.000 1.039 107 V CA 0.279 62.570 62.300 -0.013 0.000 1.017 107 V CB -0.664 31.155 31.823 -0.007 0.000 0.657 107 V HN 0.072 nan 8.190 nan 0.000 0.462 108 L N 1.519 122.728 121.223 -0.022 0.000 4.728 108 L HA -0.436 3.904 4.340 -0.000 0.000 0.053 108 L C 2.421 179.259 176.870 -0.053 0.000 2.527 108 L CA 2.640 57.460 54.840 -0.033 0.000 1.877 108 L CB -1.083 40.959 42.059 -0.029 0.000 2.537 108 L HN 0.774 nan 8.230 nan 0.000 0.771 109 N N -0.342 118.322 118.700 -0.060 0.000 2.182 109 N HA -0.270 4.470 4.740 -0.000 0.000 0.192 109 N C 1.203 176.641 175.510 -0.121 0.000 1.007 109 N CA 2.241 55.239 53.050 -0.088 0.000 0.873 109 N CB -1.218 37.226 38.487 -0.070 0.000 0.998 109 N HN 0.717 nan 8.380 nan 0.000 0.436 110 D N 1.162 121.509 120.400 -0.088 0.000 2.254 110 D HA -0.119 4.520 4.640 -0.000 0.000 0.201 110 D C 0.356 176.570 176.300 -0.143 0.000 0.998 110 D CA 1.686 55.634 54.000 -0.088 0.000 0.885 110 D CB -0.064 40.711 40.800 -0.041 0.000 0.915 110 D HN 0.630 nan 8.370 nan 0.000 0.460 111 A N 0.419 123.133 122.820 -0.175 0.000 3.158 111 A HA 0.472 4.792 4.320 -0.000 0.000 0.302 111 A C -0.662 176.743 177.584 -0.298 0.000 1.162 111 A CA -0.505 51.362 52.037 -0.284 0.000 0.824 111 A CB 0.427 19.463 19.000 0.060 0.000 1.322 111 A HN 0.147 nan 8.150 nan 0.000 0.510 112 I N 1.561 121.791 120.570 -0.566 0.000 2.500 112 I HA 0.747 4.916 4.170 -0.000 0.000 0.286 112 I C -1.856 174.011 176.117 -0.417 0.000 1.063 112 I CA -0.840 60.301 61.300 -0.266 0.000 1.062 112 I CB 0.914 38.832 38.000 -0.137 0.000 1.223 112 I HN 0.324 nan 8.210 nan 0.000 0.435 113 F N 4.606 124.574 119.950 0.029 0.000 2.507 113 F HA 0.502 5.029 4.527 0.000 0.000 0.327 113 F C 0.144 175.969 175.800 0.042 0.000 1.068 113 F CA -0.843 57.176 58.000 0.031 0.000 0.965 113 F CB 0.890 39.908 39.000 0.029 0.000 1.192 113 F HN 0.295 nan 8.300 nan 0.000 0.476 114 D N 1.512 122.042 120.400 0.217 0.000 2.359 114 D HA 0.174 4.814 4.640 -0.000 0.000 0.230 114 D C 0.150 176.536 176.300 0.143 0.000 1.118 114 D CA 0.250 54.337 54.000 0.145 0.000 0.844 114 D CB 1.648 42.505 40.800 0.095 0.000 1.059 114 D HN 0.578 nan 8.370 nan 0.000 0.493 115 E N 1.196 121.479 120.200 0.138 0.000 2.758 115 E HA 0.017 4.367 4.350 -0.000 0.000 0.215 115 E C -0.575 176.100 176.600 0.125 0.000 0.985 115 E CA -0.393 56.074 56.400 0.111 0.000 1.102 115 E CB -0.017 29.732 29.700 0.081 0.000 1.042 115 E HN 0.401 nan 8.360 nan 0.000 0.480 116 D N 0.449 120.921 120.400 0.119 0.000 2.704 116 D HA -0.284 4.356 4.640 -0.000 0.000 0.232 116 D C -1.111 175.277 176.300 0.146 0.000 1.183 116 D CA 0.877 54.940 54.000 0.105 0.000 0.647 116 D CB -1.052 39.794 40.800 0.076 0.000 1.013 116 D HN 0.385 nan 8.370 nan 0.000 0.415 117 H N 0.253 119.352 119.070 0.048 0.000 2.492 117 H HA 0.546 5.101 4.556 -0.000 0.000 0.345 117 H C -0.096 175.257 175.328 0.042 0.000 1.136 117 H CA -0.410 55.660 56.048 0.037 0.000 1.202 117 H CB 1.233 31.017 29.762 0.037 0.000 1.524 117 H HN 0.194 nan 8.280 nan 0.000 0.506 118 D N 1.505 121.653 120.400 -0.421 0.000 2.865 118 D HA 0.179 4.819 4.640 -0.000 0.000 0.347 118 D C -0.534 175.588 176.300 -0.297 0.000 1.498 118 D CA -0.406 53.452 54.000 -0.237 0.000 0.787 118 D CB 0.203 40.938 40.800 -0.109 0.000 1.190 118 D HN 0.429 nan 8.370 nan 0.000 0.445 119 E N -0.006 119.882 120.200 -0.520 0.000 2.336 119 E HA 0.345 4.695 4.350 -0.000 0.000 0.267 119 E C -0.524 176.010 176.600 -0.110 0.000 0.906 119 E CA -1.338 54.896 56.400 -0.277 0.000 0.781 119 E CB 2.288 31.832 29.700 -0.261 0.000 1.261 119 E HN 0.132 nan 8.360 nan 0.000 0.436 120 M N 1.950 121.523 119.600 -0.046 0.000 2.248 120 M HA 0.015 4.495 4.480 -0.000 0.000 0.343 120 M C -1.179 175.115 176.300 -0.010 0.000 1.243 120 M CA 0.445 55.737 55.300 -0.014 0.000 1.025 120 M CB 0.253 32.855 32.600 0.004 0.000 1.759 120 M HN 0.189 nan 8.290 nan 0.000 0.452 121 V N 7.092 126.908 119.914 -0.163 0.000 2.604 121 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 121 V C -0.372 175.618 176.094 -0.173 0.000 1.043 121 V CA -0.654 61.506 62.300 -0.233 0.000 0.888 121 V CB 2.010 33.530 31.823 -0.505 0.000 0.995 121 V HN 0.757 nan 8.190 nan 0.000 0.429 122 I N 4.155 124.719 120.570 -0.011 0.000 2.619 122 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 122 I C -1.160 175.025 176.117 0.114 0.000 1.100 122 I CA -0.842 60.530 61.300 0.119 0.000 1.043 122 I CB 2.516 40.635 38.000 0.198 0.000 1.239 122 I HN 0.266 nan 8.210 nan 0.000 0.420 123 V N 6.475 126.486 119.914 0.162 0.000 2.443 123 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 123 V C -0.283 175.916 176.094 0.175 0.000 1.021 123 V CA -0.638 61.744 62.300 0.136 0.000 0.848 123 V CB 1.716 33.616 31.823 0.127 0.000 0.998 123 V HN 0.775 nan 8.190 nan 0.000 0.424 124 K N 1.906 122.405 120.400 0.166 0.000 2.346 124 K HA 0.656 4.976 4.320 -0.000 0.000 0.238 124 K C -0.701 176.020 176.600 0.201 0.000 1.039 124 K CA -0.757 55.695 56.287 0.275 0.000 0.861 124 K CB 1.646 34.284 32.500 0.230 0.000 1.278 124 K HN 0.350 nan 8.250 nan 0.000 0.460 125 D N 0.496 121.065 120.400 0.282 0.000 2.699 125 D HA -0.155 4.485 4.640 -0.000 0.000 0.239 125 D C -0.720 175.569 176.300 -0.018 0.000 1.136 125 D CA 0.925 54.988 54.000 0.106 0.000 0.668 125 D CB -1.153 39.714 40.800 0.113 0.000 1.060 125 D HN 0.485 nan 8.370 nan 0.000 0.429 126 I N 0.973 121.484 120.570 -0.100 0.000 2.312 126 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 126 I C 0.944 176.947 176.117 -0.191 0.000 1.031 126 I CA -0.485 60.754 61.300 -0.101 0.000 1.293 126 I CB 0.817 38.766 38.000 -0.085 0.000 1.403 126 I HN -0.196 nan 8.210 nan 0.000 0.484 127 D N 7.820 128.108 120.400 -0.186 0.000 2.424 127 D HA 0.348 4.988 4.640 -0.000 0.000 0.244 127 D C -0.182 175.744 176.300 -0.624 0.000 1.134 127 D CA 0.303 54.084 54.000 -0.364 0.000 0.881 127 D CB 1.316 41.974 40.800 -0.238 0.000 1.191 127 D HN 0.382 nan 8.370 nan 0.000 0.445 128 M N 0.420 119.465 119.600 -0.925 0.000 2.531 128 M HA 0.691 5.171 4.480 -0.000 0.000 0.286 128 M C -1.959 173.594 176.300 -1.245 0.000 1.232 128 M CA -0.746 53.992 55.300 -0.937 0.000 0.877 128 M CB 1.879 34.205 32.600 -0.456 0.000 1.726 128 M HN 0.036 nan 8.290 nan 0.000 0.463 129 F N -0.070 119.720 119.950 -0.266 0.000 2.569 129 F HA 0.899 5.425 4.527 -0.001 0.000 0.312 129 F C 0.037 175.540 175.800 -0.495 0.000 1.109 129 F CA -0.665 57.118 58.000 -0.361 0.000 0.919 129 F CB 2.075 40.914 39.000 -0.267 0.000 1.211 129 F HN 0.907 nan 8.300 nan 0.000 0.446 130 S N 2.049 117.392 115.700 -0.595 0.000 2.705 130 S HA 0.800 5.270 4.470 -0.000 0.000 0.280 130 S C -1.617 172.666 174.600 -0.528 0.000 1.174 130 S CA -0.732 57.053 58.200 -0.691 0.000 0.823 130 S CB 1.515 64.023 63.200 -1.154 0.000 1.162 130 S HN 0.511 nan 8.310 nan 0.000 0.487 131 M N 2.050 121.534 119.600 -0.194 0.000 2.311 131 M HA 0.359 4.839 4.480 -0.000 0.000 0.325 131 M C -0.553 175.950 176.300 0.339 0.000 1.061 131 M CA -0.427 54.920 55.300 0.079 0.000 0.957 131 M CB 0.883 33.546 32.600 0.105 0.000 1.646 131 M HN 0.808 nan 8.290 nan 0.000 0.434 132 C N 4.634 124.173 119.300 0.399 0.000 2.627 132 C HA 0.122 4.582 4.460 -0.000 0.000 0.404 132 C C 1.710 176.833 174.990 0.221 0.000 1.340 132 C CA -0.116 59.093 59.018 0.319 0.000 1.758 132 C CB -0.673 27.247 27.740 0.300 0.000 2.501 132 C HN 1.016 nan 8.230 nan 0.000 0.588 133 E N 2.480 122.761 120.200 0.136 0.000 2.418 133 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 133 E C 0.989 177.729 176.600 0.233 0.000 1.026 133 E CA 1.229 57.726 56.400 0.163 0.000 0.862 133 E CB -0.178 29.607 29.700 0.142 0.000 0.799 133 E HN 0.958 nan 8.360 nan 0.000 0.518 134 H N -0.810 118.309 119.070 0.082 0.000 2.431 134 H HA 0.079 4.635 4.556 -0.000 0.000 0.295 134 H C 0.904 176.118 175.328 -0.191 0.000 1.038 134 H CA 1.124 57.139 56.048 -0.055 0.000 1.360 134 H CB 0.297 30.021 29.762 -0.063 0.000 1.433 134 H HN 0.326 nan 8.280 nan 0.000 0.536 135 H N -0.837 118.352 119.070 0.198 0.000 3.170 135 H HA 0.252 4.808 4.556 -0.000 0.000 0.264 135 H C 0.343 175.754 175.328 0.139 0.000 1.113 135 H CA -0.061 56.072 56.048 0.141 0.000 1.194 135 H CB 0.919 30.755 29.762 0.123 0.000 1.553 135 H HN 0.028 nan 8.280 nan 0.000 0.538 136 L N 0.642 122.023 121.223 0.263 0.000 3.865 136 L HA -0.185 4.155 4.340 -0.000 0.000 0.408 136 L C -1.017 175.985 176.870 0.220 0.000 1.209 136 L CA -0.025 54.950 54.840 0.225 0.000 0.940 136 L CB -1.654 40.524 42.059 0.197 0.000 1.971 136 L HN 0.059 nan 8.230 nan 0.000 0.899 137 V N -0.001 120.048 119.914 0.225 0.000 2.581 137 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 137 V C -1.678 174.513 176.094 0.163 0.000 1.041 137 V CA -1.223 61.178 62.300 0.168 0.000 0.907 137 V CB 2.008 33.913 31.823 0.137 0.000 0.994 137 V HN -0.034 nan 8.190 nan 0.000 0.442 138 P HA 0.353 nan 4.420 nan 0.000 0.277 138 P C -1.259 176.095 177.300 0.090 0.000 1.240 138 P CA -0.237 62.867 63.100 0.007 0.000 0.798 138 P CB 0.924 32.506 31.700 -0.198 0.000 0.979 139 F N 0.402 120.266 119.950 -0.143 0.000 2.467 139 F HA 0.635 5.161 4.527 -0.000 0.000 0.336 139 F C -0.913 174.754 175.800 -0.223 0.000 1.123 139 F CA -1.558 56.281 58.000 -0.269 0.000 0.964 139 F CB 0.753 39.374 39.000 -0.631 0.000 1.136 139 F HN -0.031 nan 8.300 nan 0.000 0.447 140 V N 3.116 122.965 119.914 -0.109 0.000 2.732 140 V HA 1.001 5.120 4.120 -0.000 0.000 0.310 140 V C 0.331 176.334 176.094 -0.153 0.000 1.053 140 V CA 0.085 62.294 62.300 -0.151 0.000 0.957 140 V CB 1.040 32.848 31.823 -0.024 0.000 1.018 140 V HN 1.307 nan 8.190 nan 0.000 0.452 141 G N 3.025 111.680 108.800 -0.243 0.000 2.450 141 G HA2 0.538 4.497 3.960 -0.000 0.000 0.273 141 G HA3 0.538 4.497 3.960 -0.000 0.000 0.273 141 G C -1.528 173.223 174.900 -0.247 0.000 1.221 141 G CA -0.821 44.171 45.100 -0.180 0.000 0.900 141 G HN 0.523 nan 8.290 nan 0.000 0.483 142 R N -1.166 119.206 120.500 -0.214 0.000 2.725 142 R HA 0.676 5.016 4.340 -0.000 0.000 0.277 142 R C -1.366 174.689 176.300 -0.409 0.000 0.987 142 R CA -0.672 55.251 56.100 -0.296 0.000 0.901 142 R CB 2.738 32.898 30.300 -0.232 0.000 1.207 142 R HN 0.397 nan 8.270 nan 0.000 0.463 143 V N 2.299 121.937 119.914 -0.459 0.000 2.628 143 V HA 0.451 4.570 4.120 -0.000 0.000 0.306 143 V C -0.624 175.151 176.094 -0.532 0.000 1.045 143 V CA -0.891 61.169 62.300 -0.400 0.000 0.905 143 V CB 1.874 33.582 31.823 -0.191 0.000 0.997 143 V HN 0.684 nan 8.190 nan 0.000 0.436 144 H N 4.356 123.463 119.070 0.062 0.000 2.658 144 H HA 0.613 5.169 4.556 -0.000 0.000 0.337 144 H C -0.886 174.586 175.328 0.240 0.000 1.009 144 H CA -0.400 55.720 56.048 0.120 0.000 1.231 144 H CB 1.959 31.760 29.762 0.065 0.000 1.508 144 H HN 0.477 nan 8.280 nan 0.000 0.517 145 I N 1.571 122.338 120.570 0.328 0.000 2.530 145 I HA 0.586 4.756 4.170 -0.000 0.000 0.297 145 I C 0.455 176.743 176.117 0.285 0.000 1.011 145 I CA -0.766 60.680 61.300 0.244 0.000 1.107 145 I CB 2.509 40.594 38.000 0.142 0.000 1.285 145 I HN 0.598 nan 8.210 nan 0.000 0.436 146 G N 4.391 113.178 108.800 -0.021 0.000 2.719 146 G HA2 0.711 4.671 3.960 -0.000 0.000 0.298 146 G HA3 0.711 4.671 3.960 -0.000 0.000 0.298 146 G C -1.935 172.811 174.900 -0.256 0.000 1.411 146 G CA -0.427 44.612 45.100 -0.101 0.000 0.991 146 G HN 0.611 nan 8.290 nan 0.000 0.509 147 Y N -0.645 119.631 120.300 -0.041 0.000 2.558 147 Y HA 0.695 5.244 4.550 -0.000 0.000 0.333 147 Y C -1.594 174.428 175.900 0.204 0.000 1.125 147 Y CA -1.698 56.387 58.100 -0.025 0.000 1.039 147 Y CB 1.474 39.871 38.460 -0.105 0.000 1.331 147 Y HN 0.462 nan 8.280 nan 0.000 0.456 148 L N 5.757 127.213 121.223 0.389 0.000 2.288 148 L HA 0.447 4.786 4.340 -0.000 0.000 0.283 148 L C -2.249 174.766 176.870 0.243 0.000 1.072 148 L CA -2.000 52.970 54.840 0.217 0.000 0.862 148 L CB 1.425 43.592 42.059 0.181 0.000 1.245 148 L HN 0.485 nan 8.230 nan 0.000 0.432 149 P HA -0.029 nan 4.420 nan 0.000 0.269 149 P C -0.879 176.505 177.300 0.140 0.000 1.215 149 P CA -0.155 63.112 63.100 0.279 0.000 0.780 149 P CB 0.826 32.716 31.700 0.316 0.000 0.898 150 N N 1.528 120.300 118.700 0.119 0.000 2.914 150 N HA 0.092 4.832 4.740 -0.000 0.000 0.304 150 N C 0.031 175.584 175.510 0.072 0.000 1.727 150 N CA -0.432 52.660 53.050 0.071 0.000 0.986 150 N CB -0.058 38.461 38.487 0.054 0.000 1.297 150 N HN 0.217 nan 8.380 nan 0.000 0.490 151 K N -0.954 119.498 120.400 0.087 0.000 4.099 151 K HA -0.229 4.091 4.320 -0.000 0.000 0.439 151 K C -0.451 176.225 176.600 0.127 0.000 0.387 151 K CA 1.467 57.811 56.287 0.095 0.000 1.916 151 K CB -0.843 31.697 32.500 0.067 0.000 0.702 151 K HN 0.447 nan 8.250 nan 0.000 0.499 152 Q N 0.967 120.837 119.800 0.116 0.000 2.314 152 Q HA 0.437 4.776 4.340 -0.000 0.000 0.258 152 Q C -0.578 175.535 176.000 0.190 0.000 0.954 152 Q CA -0.205 55.672 55.803 0.124 0.000 0.890 152 Q CB 1.650 30.427 28.738 0.066 0.000 1.210 152 Q HN 0.070 nan 8.270 nan 0.000 0.410 153 V N 3.247 123.293 119.914 0.220 0.000 2.769 153 V HA 0.437 4.557 4.120 -0.000 0.000 0.312 153 V C -0.456 175.792 176.094 0.256 0.000 1.061 153 V CA -0.867 61.615 62.300 0.303 0.000 0.931 153 V CB 2.105 34.093 31.823 0.275 0.000 1.010 153 V HN 0.649 nan 8.190 nan 0.000 0.433 154 L N 2.264 123.632 121.223 0.241 0.000 2.309 154 L HA 0.747 5.087 4.340 -0.000 0.000 0.282 154 L C 0.788 177.799 176.870 0.235 0.000 1.036 154 L CA -0.274 54.664 54.840 0.163 0.000 0.806 154 L CB 1.526 43.577 42.059 -0.013 0.000 1.220 154 L HN 0.844 nan 8.230 nan 0.000 0.429 155 G N 3.010 111.977 108.800 0.278 0.000 2.503 155 G HA2 0.236 4.196 3.960 -0.000 0.000 0.257 155 G HA3 0.236 4.196 3.960 -0.000 0.000 0.257 155 G C 0.894 175.879 174.900 0.143 0.000 1.214 155 G CA -0.548 44.691 45.100 0.233 0.000 0.839 155 G HN 0.735 nan 8.290 nan 0.000 0.559 156 L N 1.228 122.509 121.223 0.095 0.000 1.971 156 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 156 L C 3.191 180.105 176.870 0.073 0.000 1.072 156 L CA 1.892 56.779 54.840 0.078 0.000 0.758 156 L CB -0.693 41.397 42.059 0.051 0.000 0.889 156 L HN 0.557 nan 8.230 nan 0.000 0.433 157 S N -0.240 115.504 115.700 0.072 0.000 2.372 157 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 157 S C 1.953 176.590 174.600 0.062 0.000 1.044 157 S CA 1.590 59.828 58.200 0.065 0.000 1.050 157 S CB -0.219 63.022 63.200 0.068 0.000 0.901 157 S HN 0.246 nan 8.310 nan 0.000 0.447 158 K N 1.111 121.555 120.400 0.074 0.000 2.032 158 K HA 0.041 4.361 4.320 -0.000 0.000 0.209 158 K C 1.964 178.590 176.600 0.043 0.000 1.048 158 K CA 0.729 57.048 56.287 0.054 0.000 0.927 158 K CB -0.927 31.608 32.500 0.058 0.000 0.712 158 K HN 0.219 nan 8.250 nan 0.000 0.441 159 L N 0.528 121.783 121.223 0.053 0.000 2.012 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 159 L C 1.990 178.884 176.870 0.040 0.000 1.073 159 L CA 2.187 57.053 54.840 0.044 0.000 0.748 159 L CB -0.958 41.144 42.059 0.072 0.000 0.891 159 L HN 0.201 nan 8.230 nan 0.000 0.431 160 A N -0.770 122.076 122.820 0.044 0.000 1.933 160 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 160 A C 2.536 180.138 177.584 0.030 0.000 1.175 160 A CA 1.835 53.893 52.037 0.035 0.000 0.628 160 A CB -0.643 18.381 19.000 0.041 0.000 0.814 160 A HN 0.500 nan 8.150 nan 0.000 0.444 161 R N -0.386 120.132 120.500 0.030 0.000 2.092 161 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 161 R C 1.936 178.246 176.300 0.016 0.000 1.119 161 R CA 1.413 57.524 56.100 0.018 0.000 0.970 161 R CB -0.346 29.963 30.300 0.016 0.000 0.864 161 R HN 0.588 nan 8.270 nan 0.000 0.440 162 I N 0.131 120.724 120.570 0.038 0.000 2.163 162 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 162 I C 2.231 178.426 176.117 0.131 0.000 1.085 162 I CA 1.159 62.513 61.300 0.089 0.000 1.347 162 I CB -0.280 37.769 38.000 0.083 0.000 1.044 162 I HN 0.040 nan 8.210 nan 0.000 0.408 163 V N 0.818 120.772 119.914 0.067 0.000 2.287 163 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 163 V C 2.528 178.638 176.094 0.026 0.000 1.053 163 V CA 2.297 64.623 62.300 0.043 0.000 1.027 163 V CB -0.640 31.177 31.823 -0.011 0.000 0.646 163 V HN 0.440 nan 8.190 nan 0.000 0.447 164 E N 0.380 120.581 120.200 0.002 0.000 2.058 164 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 164 E C 2.003 178.555 176.600 -0.080 0.000 0.997 164 E CA 1.837 58.218 56.400 -0.031 0.000 0.801 164 E CB -0.386 29.303 29.700 -0.018 0.000 0.746 164 E HN 0.582 nan 8.360 nan 0.000 0.450 165 I N -0.383 120.128 120.570 -0.099 0.000 2.194 165 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 165 I C 1.622 177.538 176.117 -0.336 0.000 1.093 165 I CA 1.499 62.654 61.300 -0.243 0.000 1.355 165 I CB -0.236 37.569 38.000 -0.326 0.000 1.046 165 I HN 0.262 nan 8.210 nan 0.000 0.413 166 Y N -0.281 119.949 120.300 -0.117 0.000 2.510 166 Y HA -0.054 4.496 4.550 -0.001 0.000 0.273 166 Y C 2.700 178.514 175.900 -0.143 0.000 1.119 166 Y CA 0.728 58.754 58.100 -0.123 0.000 1.286 166 Y CB -0.082 38.332 38.460 -0.076 0.000 1.061 166 Y HN 0.178 nan 8.280 nan 0.000 0.542 167 S N -0.189 115.501 115.700 -0.016 0.000 2.458 167 S HA 0.046 4.515 4.470 -0.000 0.000 0.223 167 S C 0.998 175.497 174.600 -0.167 0.000 1.019 167 S CA -0.085 58.054 58.200 -0.102 0.000 0.937 167 S CB -0.102 63.016 63.200 -0.138 0.000 0.788 167 S HN 0.181 nan 8.310 nan 0.000 0.511 168 R N 2.931 123.320 120.500 -0.186 0.000 3.701 168 R HA 0.403 4.743 4.340 -0.000 0.000 0.210 168 R C -0.083 176.036 176.300 -0.302 0.000 1.598 168 R CA -0.019 55.951 56.100 -0.217 0.000 1.427 168 R CB -0.610 29.540 30.300 -0.251 0.000 1.339 168 R HN 0.672 nan 8.270 nan 0.000 0.720 169 R N -0.904 119.435 120.500 -0.267 0.000 2.828 169 R HA 0.202 4.542 4.340 -0.000 0.000 0.280 169 R C -1.273 174.998 176.300 -0.047 0.000 1.020 169 R CA -1.006 54.849 56.100 -0.407 0.000 0.855 169 R CB 0.391 30.022 30.300 -1.116 0.000 1.278 169 R HN 0.073 nan 8.270 nan 0.000 0.495 170 L N 2.205 123.541 121.223 0.187 0.000 2.534 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 170 L C 0.108 177.089 176.870 0.184 0.000 1.178 170 L CA 0.137 55.108 54.840 0.219 0.000 0.907 170 L CB 0.179 42.397 42.059 0.264 0.000 1.164 170 L HN 0.511 nan 8.230 nan 0.000 0.482 171 Q N 2.561 122.484 119.800 0.204 0.000 2.668 171 Q HA 0.646 4.986 4.340 -0.000 0.000 0.298 171 Q C -1.224 174.864 176.000 0.147 0.000 1.071 171 Q CA -0.760 55.167 55.803 0.207 0.000 0.789 171 Q CB 3.195 32.096 28.738 0.271 0.000 1.497 171 Q HN 0.337 nan 8.270 nan 0.000 0.460 172 V N 1.639 121.598 119.914 0.076 0.000 2.524 172 V HA 0.113 4.233 4.120 -0.000 0.000 0.297 172 V C 1.078 177.159 176.094 -0.023 0.000 1.035 172 V CA -0.261 61.984 62.300 -0.092 0.000 0.867 172 V CB 1.710 33.470 31.823 -0.106 0.000 1.004 172 V HN 0.769 nan 8.190 nan 0.000 0.426 173 Q N 2.425 122.145 119.800 -0.132 0.000 2.142 173 Q HA -0.303 4.037 4.340 -0.000 0.000 0.213 173 Q C 1.573 177.589 176.000 0.026 0.000 1.004 173 Q CA 2.762 58.570 55.803 0.008 0.000 0.883 173 Q CB 0.279 28.991 28.738 -0.043 0.000 0.939 173 Q HN 0.886 nan 8.270 nan 0.000 0.413 174 E N -0.273 119.917 120.200 -0.016 0.000 2.118 174 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 174 E C 1.818 178.417 176.600 -0.002 0.000 0.992 174 E CA 1.243 57.639 56.400 -0.007 0.000 0.804 174 E CB -0.187 29.504 29.700 -0.016 0.000 0.741 174 E HN 0.266 nan 8.360 nan 0.000 0.458 175 R N 0.168 120.671 120.500 0.004 0.000 2.062 175 R HA -0.067 4.272 4.340 -0.000 0.000 0.229 175 R C 2.180 178.474 176.300 -0.010 0.000 1.128 175 R CA 0.779 56.881 56.100 0.004 0.000 0.960 175 R CB -0.299 30.018 30.300 0.028 0.000 0.855 175 R HN 0.212 nan 8.270 nan 0.000 0.432 176 L N 1.110 122.353 121.223 0.032 0.000 2.042 176 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 176 L C 1.901 178.745 176.870 -0.043 0.000 1.076 176 L CA 2.123 56.976 54.840 0.022 0.000 0.749 176 L CB -0.861 41.266 42.059 0.112 0.000 0.893 176 L HN 0.175 nan 8.230 nan 0.000 0.432 177 T N -0.640 113.904 114.554 -0.016 0.000 2.674 177 T HA -0.252 4.098 4.350 -0.000 0.000 0.265 177 T C 1.942 176.595 174.700 -0.078 0.000 1.039 177 T CA 1.899 63.980 62.100 -0.032 0.000 1.150 177 T CB -0.218 68.651 68.868 0.001 0.000 0.864 177 T HN 0.315 nan 8.240 nan 0.000 0.427 178 K N 0.577 120.930 120.400 -0.078 0.000 2.097 178 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 178 K C 2.518 179.014 176.600 -0.174 0.000 1.050 178 K CA 1.091 57.319 56.287 -0.100 0.000 0.938 178 K CB -0.008 32.451 32.500 -0.067 0.000 0.718 178 K HN 0.398 nan 8.250 nan 0.000 0.442 179 Q N 0.136 119.786 119.800 -0.251 0.000 2.079 179 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 179 Q C 2.078 177.693 176.000 -0.642 0.000 0.974 179 Q CA 1.341 56.848 55.803 -0.494 0.000 0.840 179 Q CB -0.004 28.323 28.738 -0.685 0.000 0.898 179 Q HN 0.361 nan 8.270 nan 0.000 0.430 180 I N 0.564 120.858 120.570 -0.461 0.000 2.315 180 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 180 I C 2.362 178.349 176.117 -0.218 0.000 1.117 180 I CA 0.842 61.955 61.300 -0.311 0.000 1.404 180 I CB -0.339 37.565 38.000 -0.161 0.000 1.071 180 I HN 0.151 nan 8.210 nan 0.000 0.419 181 A N 0.304 123.008 122.820 -0.193 0.000 1.930 181 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 181 A C 2.391 179.877 177.584 -0.162 0.000 1.175 181 A CA 1.409 53.344 52.037 -0.168 0.000 0.627 181 A CB -0.741 18.171 19.000 -0.146 0.000 0.815 181 A HN 0.239 nan 8.150 nan 0.000 0.443 182 V N -0.359 119.456 119.914 -0.165 0.000 2.591 182 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 182 V C 2.977 179.002 176.094 -0.116 0.000 1.053 182 V CA 1.528 63.751 62.300 -0.128 0.000 1.068 182 V CB -0.905 30.850 31.823 -0.114 0.000 0.689 182 V HN 0.592 nan 8.190 nan 0.000 0.462 183 A N 0.152 122.886 122.820 -0.143 0.000 1.933 183 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 183 A C 2.152 179.687 177.584 -0.081 0.000 1.175 183 A CA 1.780 53.774 52.037 -0.071 0.000 0.628 183 A CB -0.466 18.518 19.000 -0.026 0.000 0.814 183 A HN 0.509 nan 8.150 nan 0.000 0.444 184 I N -0.484 120.010 120.570 -0.127 0.000 2.286 184 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 184 I C 2.467 178.478 176.117 -0.175 0.000 1.104 184 I CA 1.626 62.820 61.300 -0.177 0.000 1.397 184 I CB -0.687 37.178 38.000 -0.224 0.000 1.072 184 I HN 0.248 nan 8.210 nan 0.000 0.417 185 T N 0.351 114.820 114.554 -0.141 0.000 2.788 185 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 185 T C 1.700 176.352 174.700 -0.080 0.000 1.044 185 T CA 1.366 63.401 62.100 -0.108 0.000 1.139 185 T CB -0.259 68.557 68.868 -0.088 0.000 0.867 185 T HN 0.442 nan 8.240 nan 0.000 0.454 186 E N 1.276 121.435 120.200 -0.069 0.000 2.107 186 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 186 E C 2.283 178.854 176.600 -0.049 0.000 0.982 186 E CA 0.836 57.208 56.400 -0.046 0.000 0.809 186 E CB -0.133 29.549 29.700 -0.029 0.000 0.756 186 E HN 0.458 nan 8.360 nan 0.000 0.459 187 A N 0.303 123.084 122.820 -0.065 0.000 2.235 187 A HA 0.086 4.406 4.320 -0.000 0.000 0.208 187 A C 1.560 179.094 177.584 -0.083 0.000 1.172 187 A CA 0.573 52.570 52.037 -0.067 0.000 0.786 187 A CB 0.042 19.001 19.000 -0.068 0.000 0.804 187 A HN 0.165 nan 8.150 nan 0.000 0.479 188 L N -3.275 117.893 121.223 -0.091 0.000 3.927 188 L HA 0.104 4.444 4.340 -0.000 0.000 0.374 188 L C -0.101 176.743 176.870 -0.043 0.000 1.168 188 L CA -0.313 54.477 54.840 -0.082 0.000 1.318 188 L CB 0.235 42.197 42.059 -0.162 0.000 1.640 188 L HN 0.183 nan 8.230 nan 0.000 0.634 189 Q N 1.003 120.779 119.800 -0.041 0.000 2.406 189 Q HA -0.162 4.178 4.340 -0.000 0.000 0.339 189 Q C -2.217 173.785 176.000 0.003 0.000 1.337 189 Q CA 0.496 56.289 55.803 -0.017 0.000 0.985 189 Q CB -1.485 27.248 28.738 -0.007 0.000 1.216 189 Q HN 0.330 nan 8.270 nan 0.000 0.415 190 P HA 0.180 nan 4.420 nan 0.000 0.277 190 P C 0.002 177.340 177.300 0.064 0.000 1.271 190 P CA 0.155 63.290 63.100 0.059 0.000 0.795 190 P CB 1.040 32.782 31.700 0.071 0.000 1.101 191 A N 0.049 122.927 122.820 0.097 0.000 2.169 191 A HA 0.423 4.743 4.320 -0.000 0.000 0.212 191 A C 1.048 178.704 177.584 0.120 0.000 1.153 191 A CA 1.237 53.324 52.037 0.085 0.000 0.756 191 A CB -0.882 18.162 19.000 0.072 0.000 0.813 191 A HN 0.792 nan 8.150 nan 0.000 0.471 192 G N -2.450 106.452 108.800 0.170 0.000 2.489 192 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 192 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 192 G C -1.608 173.324 174.900 0.054 0.000 1.487 192 G CA 0.230 45.470 45.100 0.234 0.000 0.795 192 G HN 1.179 nan 8.290 nan 0.000 0.513 193 V N -0.760 118.922 119.914 -0.388 0.000 3.077 193 V HA 0.967 5.087 4.120 -0.000 0.000 0.299 193 V C -0.449 174.851 176.094 -1.324 0.000 1.276 193 V CA 0.455 62.220 62.300 -0.892 0.000 0.993 193 V CB 2.090 33.688 31.823 -0.375 0.000 1.076 193 V HN 2.128 nan 8.190 nan 0.000 0.434 194 G N 3.317 111.210 108.800 -1.513 0.000 2.682 194 G HA2 0.693 4.652 3.960 -0.000 0.000 0.300 194 G HA3 0.693 4.652 3.960 -0.000 0.000 0.300 194 G C -1.880 172.758 174.900 -0.438 0.000 1.391 194 G CA -0.525 43.998 45.100 -0.962 0.000 0.990 194 G HN 1.111 nan 8.290 nan 0.000 0.501 195 V N 1.176 121.041 119.914 -0.082 0.000 2.760 195 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 195 V C -0.617 175.585 176.094 0.180 0.000 1.077 195 V CA -0.732 61.612 62.300 0.073 0.000 0.910 195 V CB 1.975 33.787 31.823 -0.018 0.000 1.008 195 V HN 0.648 nan 8.190 nan 0.000 0.424 196 V N 5.584 125.641 119.914 0.239 0.000 2.623 196 V HA 0.571 4.690 4.120 -0.000 0.000 0.304 196 V C -0.620 175.549 176.094 0.124 0.000 1.054 196 V CA -0.350 62.075 62.300 0.207 0.000 0.882 196 V CB 2.050 34.031 31.823 0.263 0.000 1.002 196 V HN 0.706 nan 8.190 nan 0.000 0.424 197 I N 4.505 125.121 120.570 0.077 0.000 2.474 197 I HA 0.569 4.739 4.170 -0.000 0.000 0.294 197 I C -0.382 175.767 176.117 0.053 0.000 1.005 197 I CA -0.542 60.770 61.300 0.020 0.000 1.113 197 I CB 2.239 40.255 38.000 0.027 0.000 1.289 197 I HN 0.793 nan 8.210 nan 0.000 0.436 198 E N 5.662 125.877 120.200 0.026 0.000 2.218 198 E HA 0.831 5.181 4.350 -0.000 0.000 0.263 198 E C -1.460 175.154 176.600 0.023 0.000 0.879 198 E CA -0.901 55.530 56.400 0.052 0.000 0.762 198 E CB 2.438 32.186 29.700 0.080 0.000 1.166 198 E HN 0.626 nan 8.360 nan 0.000 0.415 199 A N 2.494 125.345 122.820 0.050 0.000 2.527 199 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 199 A C -0.766 176.833 177.584 0.025 0.000 1.117 199 A CA -0.810 51.237 52.037 0.018 0.000 0.723 199 A CB 2.236 21.274 19.000 0.063 0.000 1.313 199 A HN 0.493 nan 8.150 nan 0.000 0.411 200 T N 1.698 116.240 114.554 -0.020 0.000 2.779 200 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 200 T C -0.918 173.763 174.700 -0.033 0.000 0.987 200 T CA -0.137 61.976 62.100 0.022 0.000 0.966 200 T CB 0.227 69.108 68.868 0.022 0.000 0.933 200 T HN 0.512 nan 8.240 nan 0.000 0.442 201 H N 4.578 123.677 119.070 0.048 0.000 2.556 201 H HA 0.226 4.782 4.556 -0.000 0.000 0.310 201 H C 1.006 176.343 175.328 0.016 0.000 1.057 201 H CA -0.535 55.537 56.048 0.041 0.000 1.264 201 H CB 1.439 31.172 29.762 -0.049 0.000 1.404 201 H HN 0.549 nan 8.280 nan 0.000 0.462 202 M N 1.819 121.484 119.600 0.109 0.000 2.549 202 M HA -0.066 4.414 4.480 -0.000 0.000 0.260 202 M C 1.864 178.173 176.300 0.016 0.000 1.076 202 M CA 0.617 55.950 55.300 0.056 0.000 1.090 202 M CB -0.599 32.030 32.600 0.048 0.000 1.418 202 M HN 0.500 nan 8.290 nan 0.000 0.486 203 C N -1.410 117.882 119.300 -0.014 0.000 2.509 203 C HA 0.318 4.778 4.460 -0.000 0.000 0.301 203 C C 1.693 176.606 174.990 -0.129 0.000 1.317 203 C CA -0.360 58.558 59.018 -0.168 0.000 1.667 203 C CB -1.394 26.076 27.740 -0.449 0.000 1.717 203 C HN 0.661 nan 8.230 nan 0.000 0.595 204 M N -1.208 118.369 119.600 -0.038 0.000 2.109 204 M HA 0.156 4.636 4.480 -0.000 0.000 0.372 204 M C 1.220 177.520 176.300 0.001 0.000 0.840 204 M CA 0.392 55.678 55.300 -0.023 0.000 1.128 204 M CB 0.567 33.158 32.600 -0.015 0.000 2.136 204 M HN 0.206 nan 8.290 nan 0.000 0.723 205 V N 1.085 121.007 119.914 0.013 0.000 2.249 205 V HA -0.178 3.941 4.120 -0.000 0.000 0.239 205 V C 2.102 178.203 176.094 0.011 0.000 1.038 205 V CA 1.892 64.203 62.300 0.018 0.000 1.005 205 V CB -0.474 31.364 31.823 0.026 0.000 0.646 205 V HN 0.436 nan 8.190 nan 0.000 0.455 206 M N -0.852 118.753 119.600 0.009 0.000 2.115 206 M HA 0.008 4.487 4.480 -0.000 0.000 0.261 206 M C 1.508 177.810 176.300 0.003 0.000 1.079 206 M CA 1.417 56.722 55.300 0.010 0.000 1.143 206 M CB -0.316 32.293 32.600 0.015 0.000 1.332 206 M HN 0.163 nan 8.290 nan 0.000 0.421 207 R N -0.379 120.115 120.500 -0.009 0.000 2.828 207 R HA 0.228 4.567 4.340 -0.000 0.000 0.270 207 R C 1.297 177.588 176.300 -0.016 0.000 1.244 207 R CA 0.444 56.535 56.100 -0.016 0.000 1.143 207 R CB -0.407 29.864 30.300 -0.047 0.000 1.128 207 R HN 0.524 nan 8.270 nan 0.000 0.587 208 G N -1.128 107.663 108.800 -0.014 0.000 2.623 208 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.241 208 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.241 208 G C 0.649 175.549 174.900 -0.000 0.000 1.114 208 G CA 1.211 46.306 45.100 -0.009 0.000 0.682 208 G HN 0.723 nan 8.290 nan 0.000 0.524 209 V N -3.511 116.404 119.914 0.001 0.000 6.801 209 V HA 0.318 4.438 4.120 -0.000 0.000 0.070 209 V C -0.829 175.269 176.094 0.006 0.000 0.950 209 V CA 1.838 64.141 62.300 0.005 0.000 0.738 209 V CB -0.246 31.580 31.823 0.004 0.000 0.625 209 V HN 1.435 nan 8.190 nan 0.000 0.760 210 Q N 1.326 121.130 119.800 0.006 0.000 4.091 210 Q HA 0.305 4.645 4.340 -0.000 0.000 0.152 210 Q C -1.360 174.645 176.000 0.009 0.000 0.856 210 Q CA 0.023 55.831 55.803 0.008 0.000 0.802 210 Q CB 0.655 29.398 28.738 0.009 0.000 1.506 210 Q HN 0.836 nan 8.270 nan 0.000 0.468 211 K N 2.607 123.013 120.400 0.010 0.000 3.163 211 K HA 0.300 4.620 4.320 -0.000 0.000 0.186 211 K C 0.987 177.599 176.600 0.020 0.000 1.111 211 K CA -0.157 56.138 56.287 0.012 0.000 0.918 211 K CB 0.556 33.061 32.500 0.008 0.000 1.059 211 K HN 0.348 nan 8.250 nan 0.000 0.558 212 M N 0.311 119.923 119.600 0.021 0.000 2.557 212 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 212 M C 0.895 177.211 176.300 0.026 0.000 1.086 212 M CA 1.440 56.755 55.300 0.026 0.000 1.096 212 M CB -0.032 32.582 32.600 0.023 0.000 1.424 212 M HN 0.397 nan 8.290 nan 0.000 0.488 213 N N -0.193 118.520 118.700 0.021 0.000 2.142 213 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 213 N C 0.597 176.121 175.510 0.024 0.000 1.023 213 N CA 0.495 53.556 53.050 0.020 0.000 0.852 213 N CB 0.014 38.510 38.487 0.015 0.000 0.998 213 N HN 0.262 nan 8.380 nan 0.000 0.424 214 S N 0.886 116.602 115.700 0.026 0.000 2.558 214 S HA 0.026 4.496 4.470 -0.000 0.000 0.291 214 S C -0.305 174.324 174.600 0.049 0.000 1.306 214 S CA 0.334 58.553 58.200 0.031 0.000 1.056 214 S CB 0.389 63.604 63.200 0.025 0.000 0.836 214 S HN 0.072 nan 8.310 nan 0.000 0.504 215 K N 2.532 122.961 120.400 0.048 0.000 2.443 215 K HA 0.441 4.760 4.320 -0.000 0.000 0.252 215 K C -0.999 175.642 176.600 0.068 0.000 0.933 215 K CA -0.385 55.940 56.287 0.064 0.000 0.792 215 K CB 2.098 34.625 32.500 0.045 0.000 1.185 215 K HN 0.555 nan 8.250 nan 0.000 0.425 216 T N 1.986 116.605 114.554 0.109 0.000 2.795 216 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 216 T C -0.806 173.942 174.700 0.079 0.000 0.980 216 T CA -0.621 61.532 62.100 0.088 0.000 1.012 216 T CB 0.901 69.846 68.868 0.129 0.000 0.936 216 T HN 0.153 nan 8.240 nan 0.000 0.457 217 V N 4.343 124.289 119.914 0.053 0.000 2.444 217 V HA 0.658 4.778 4.120 -0.000 0.000 0.294 217 V C 0.264 176.387 176.094 0.049 0.000 1.022 217 V CA -0.859 61.474 62.300 0.056 0.000 0.850 217 V CB 1.710 33.562 31.823 0.049 0.000 0.992 217 V HN 1.109 nan 8.190 nan 0.000 0.426 218 T N 0.925 115.514 114.554 0.058 0.000 2.907 218 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 218 T C -0.398 174.341 174.700 0.065 0.000 1.043 218 T CA -0.689 61.440 62.100 0.049 0.000 1.003 218 T CB 2.040 70.931 68.868 0.038 0.000 1.084 218 T HN 0.880 nan 8.240 nan 0.000 0.483 219 S N 0.212 115.948 115.700 0.060 0.000 2.570 219 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 219 S C -1.194 173.437 174.600 0.052 0.000 1.149 219 S CA -0.874 57.374 58.200 0.080 0.000 0.837 219 S CB 1.842 65.114 63.200 0.120 0.000 1.124 219 S HN 0.879 nan 8.310 nan 0.000 0.465 220 T N 3.179 117.757 114.554 0.040 0.000 2.928 220 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 220 T C -1.098 173.593 174.700 -0.014 0.000 1.000 220 T CA -0.619 61.483 62.100 0.002 0.000 0.989 220 T CB 1.206 70.053 68.868 -0.035 0.000 1.005 220 T HN 0.648 nan 8.240 nan 0.000 0.442 221 M N 4.674 124.279 119.600 0.008 0.000 2.142 221 M HA 0.508 4.988 4.480 -0.000 0.000 0.299 221 M C -1.104 175.205 176.300 0.015 0.000 0.960 221 M CA -0.443 54.870 55.300 0.022 0.000 0.920 221 M CB 1.265 33.940 32.600 0.125 0.000 1.541 221 M HN 0.435 nan 8.290 nan 0.000 0.429 222 L N 1.053 122.258 121.223 -0.030 0.000 2.319 222 L HA 0.968 5.307 4.340 -0.000 0.000 0.267 222 L C 1.101 178.004 176.870 0.055 0.000 1.011 222 L CA -0.645 54.191 54.840 -0.007 0.000 0.818 222 L CB 1.702 43.728 42.059 -0.056 0.000 1.316 222 L HN 0.915 nan 8.230 nan 0.000 0.432 223 G N 0.711 109.544 108.800 0.054 0.000 2.574 223 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 223 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 223 G C 0.842 175.807 174.900 0.107 0.000 1.212 223 G CA 0.659 45.806 45.100 0.078 0.000 0.979 223 G HN 0.995 nan 8.290 nan 0.000 0.557 224 V N -2.471 117.518 119.914 0.125 0.000 2.594 224 V HA 0.058 4.178 4.120 -0.000 0.000 0.253 224 V C 2.514 178.656 176.094 0.078 0.000 1.069 224 V CA 2.835 65.177 62.300 0.070 0.000 1.082 224 V CB -0.972 30.860 31.823 0.016 0.000 0.680 224 V HN 0.623 nan 8.190 nan 0.000 0.469 225 F N 0.528 120.460 119.950 -0.030 0.000 2.408 225 F HA 0.011 4.538 4.527 -0.001 0.000 0.300 225 F C 2.721 178.517 175.800 -0.006 0.000 1.090 225 F CA 1.900 59.879 58.000 -0.035 0.000 1.427 225 F CB -0.109 38.833 39.000 -0.096 0.000 1.070 225 F HN 0.096 nan 8.300 nan 0.000 0.549 226 R N 0.124 120.723 120.500 0.166 0.000 2.123 226 R HA -0.017 4.323 4.340 -0.000 0.000 0.209 226 R C 1.737 178.073 176.300 0.061 0.000 1.078 226 R CA 0.743 56.903 56.100 0.100 0.000 1.028 226 R CB 0.100 30.443 30.300 0.071 0.000 0.939 226 R HN 0.075 nan 8.270 nan 0.000 0.463 227 E N 0.605 120.834 120.200 0.048 0.000 2.318 227 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 227 E C -0.365 176.242 176.600 0.011 0.000 0.998 227 E CA 0.480 56.895 56.400 0.026 0.000 0.859 227 E CB 0.049 29.762 29.700 0.021 0.000 0.812 227 E HN 0.207 nan 8.360 nan 0.000 0.492 228 D N 1.271 121.671 120.400 0.000 0.000 2.392 228 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 228 D C -1.636 174.648 176.300 -0.027 0.000 1.074 228 D CA -2.485 51.501 54.000 -0.023 0.000 0.838 228 D CB 1.671 42.441 40.800 -0.049 0.000 1.067 228 D HN -0.225 nan 8.370 nan 0.000 0.511 229 P HA -0.165 nan 4.420 nan 0.000 0.218 229 P C 0.931 178.219 177.300 -0.021 0.000 1.149 229 P CA 0.743 63.840 63.100 -0.006 0.000 0.817 229 P CB 0.488 32.187 31.700 -0.001 0.000 0.785 230 K N -0.365 120.013 120.400 -0.037 0.000 2.097 230 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 230 K C 2.181 178.734 176.600 -0.077 0.000 1.050 230 K CA 1.269 57.528 56.287 -0.047 0.000 0.938 230 K CB -1.412 31.061 32.500 -0.045 0.000 0.718 230 K HN 0.171 nan 8.250 nan 0.000 0.442 231 T N 1.049 115.525 114.554 -0.130 0.000 2.737 231 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 231 T C 1.976 176.535 174.700 -0.235 0.000 1.038 231 T CA 0.970 62.916 62.100 -0.256 0.000 1.144 231 T CB -0.030 68.591 68.868 -0.411 0.000 0.866 231 T HN 0.249 nan 8.240 nan 0.000 0.434 232 R N 0.947 121.374 120.500 -0.122 0.000 2.083 232 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 232 R C 2.283 178.648 176.300 0.108 0.000 1.137 232 R CA 1.803 57.941 56.100 0.064 0.000 0.951 232 R CB -0.133 30.219 30.300 0.087 0.000 0.851 232 R HN 0.495 nan 8.270 nan 0.000 0.434 233 E N -0.192 120.027 120.200 0.031 0.000 2.077 233 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 233 E C 1.909 178.512 176.600 0.006 0.000 0.989 233 E CA 1.481 57.889 56.400 0.014 0.000 0.800 233 E CB -0.029 29.667 29.700 -0.006 0.000 0.746 233 E HN 0.451 nan 8.360 nan 0.000 0.452 234 E N 0.168 120.369 120.200 0.001 0.000 2.106 234 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 234 E C 1.842 178.476 176.600 0.056 0.000 0.984 234 E CA 0.779 57.181 56.400 0.003 0.000 0.806 234 E CB -0.118 29.568 29.700 -0.023 0.000 0.750 234 E HN 0.223 nan 8.360 nan 0.000 0.458 235 F N 1.361 121.277 119.950 -0.055 0.000 2.113 235 F HA -0.085 4.442 4.527 -0.001 0.000 0.297 235 F C 1.772 177.592 175.800 0.033 0.000 1.103 235 F CA 1.307 59.327 58.000 0.032 0.000 1.248 235 F CB -0.323 38.769 39.000 0.154 0.000 0.999 235 F HN 0.009 nan 8.300 nan 0.000 0.475 236 L N -0.526 120.573 121.223 -0.207 0.000 2.201 236 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 236 L C 2.266 179.001 176.870 -0.225 0.000 1.105 236 L CA 1.474 56.129 54.840 -0.307 0.000 0.775 236 L CB -0.984 41.003 42.059 -0.121 0.000 0.913 236 L HN 0.182 nan 8.230 nan 0.000 0.440 237 T N -0.180 114.294 114.554 -0.132 0.000 2.732 237 T HA -0.088 4.262 4.350 -0.000 0.000 0.261 237 T C 1.776 176.407 174.700 -0.115 0.000 1.040 237 T CA 0.752 62.792 62.100 -0.100 0.000 1.145 237 T CB -0.045 68.790 68.868 -0.056 0.000 0.866 237 T HN 0.020 nan 8.240 nan 0.000 0.427 238 L N 1.586 122.748 121.223 -0.101 0.000 2.353 238 L HA 0.091 4.430 4.340 -0.000 0.000 0.220 238 L C 2.050 178.839 176.870 -0.135 0.000 1.133 238 L CA 1.281 56.074 54.840 -0.079 0.000 0.798 238 L CB -0.883 41.172 42.059 -0.006 0.000 0.922 238 L HN 0.491 nan 8.230 nan 0.000 0.445 239 I N -5.005 115.407 120.570 -0.264 0.000 4.035 239 I HA 0.065 4.235 4.170 -0.000 0.000 0.321 239 I C 2.456 178.374 176.117 -0.331 0.000 1.289 239 I CA 0.043 61.136 61.300 -0.345 0.000 1.236 239 I CB -0.248 37.403 38.000 -0.582 0.000 1.076 239 I HN -0.007 nan 8.210 nan 0.000 0.418 240 R N 1.897 122.240 120.500 -0.260 0.000 2.168 240 R HA -0.196 4.143 4.340 -0.000 0.000 0.242 240 R C 1.633 177.845 176.300 -0.147 0.000 1.123 240 R CA 2.218 58.205 56.100 -0.189 0.000 0.928 240 R CB -0.424 29.797 30.300 -0.133 0.000 0.873 240 R HN 0.520 nan 8.270 nan 0.000 0.434 241 S N 0.000 115.633 115.700 -0.112 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 241 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517