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 1n4l_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.745 174.700 0.075 0.000 1.109 24 T CA 0.000 62.104 62.100 0.007 0.000 1.349 24 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 25 W N 0.816 122.221 121.300 0.175 0.000 2.350 25 W HA 0.100 4.760 4.660 0.000 0.000 0.289 25 W C 2.120 178.935 176.519 0.492 0.000 1.215 25 W CA 0.733 58.310 57.345 0.385 0.000 1.236 25 W CB -0.131 29.532 29.460 0.338 0.000 1.130 25 W HN 0.425 nan 8.180 nan 0.000 0.541 26 L N 0.322 121.746 121.223 0.336 0.000 2.005 26 L HA -0.247 4.093 4.340 0.000 0.000 0.207 26 L C 2.784 179.826 176.870 0.288 0.000 1.072 26 L CA 2.079 56.992 54.840 0.123 0.000 0.744 26 L CB -0.832 41.150 42.059 -0.129 0.000 0.895 26 L HN 0.027 nan 8.230 nan 0.000 0.433 27 S N -1.608 114.184 115.700 0.153 0.000 2.383 27 S HA -0.202 4.268 4.470 0.000 0.000 0.227 27 S C 1.603 176.219 174.600 0.027 0.000 1.026 27 S CA 1.217 59.467 58.200 0.083 0.000 0.981 27 S CB -0.511 62.701 63.200 0.020 0.000 0.818 27 S HN 0.445 nan 8.310 nan 0.000 0.472 28 D N 0.585 120.964 120.400 -0.035 0.000 2.264 28 D HA 0.046 4.686 4.640 0.000 0.000 0.208 28 D C -0.457 175.386 176.300 -0.761 0.000 0.966 28 D CA 0.861 54.599 54.000 -0.438 0.000 0.864 28 D CB -0.058 40.380 40.800 -0.602 0.000 0.933 28 D HN 0.512 nan 8.370 nan 0.000 0.499 29 F N -0.522 119.580 119.950 0.254 0.000 2.593 29 F HA 0.251 4.778 4.527 0.000 0.000 0.336 29 F C -1.798 174.134 175.800 0.220 0.000 1.491 29 F CA -1.776 56.333 58.000 0.182 0.000 1.114 29 F CB 1.581 40.649 39.000 0.114 0.000 1.468 29 F HN -0.210 nan 8.300 nan 0.000 0.579 30 P HA -0.242 nan 4.420 nan 0.000 0.218 30 P C 1.619 179.046 177.300 0.213 0.000 1.148 30 P CA 1.409 64.667 63.100 0.263 0.000 0.822 30 P CB 0.289 32.077 31.700 0.147 0.000 0.784 31 Q N -0.481 119.405 119.800 0.145 0.000 2.245 31 Q HA 0.003 4.344 4.340 0.000 0.000 0.201 31 Q C 1.882 177.903 176.000 0.034 0.000 0.955 31 Q CA 1.107 56.963 55.803 0.089 0.000 0.870 31 Q CB -0.393 28.388 28.738 0.072 0.000 0.945 31 Q HN 0.106 nan 8.270 nan 0.000 0.461 32 A N -0.222 122.559 122.820 -0.064 0.000 2.123 32 A HA 0.010 4.331 4.320 0.000 0.000 0.214 32 A C -0.218 177.155 177.584 -0.351 0.000 1.152 32 A CA -0.085 51.771 52.037 -0.301 0.000 0.728 32 A CB -0.203 18.455 19.000 -0.569 0.000 0.814 32 A HN 0.420 nan 8.150 nan 0.000 0.464 33 W N -1.434 119.933 121.300 0.112 0.000 2.417 33 W HA 0.554 5.215 4.660 0.000 0.000 0.317 33 W C 1.227 177.788 176.519 0.070 0.000 1.121 33 W CA -0.403 56.994 57.345 0.086 0.000 1.208 33 W CB 1.341 30.861 29.460 0.099 0.000 1.253 33 W HN 0.139 nan 8.180 nan 0.000 0.533 34 A N 1.914 124.921 122.820 0.313 0.000 1.972 34 A HA -0.213 4.107 4.320 0.000 0.000 0.219 34 A C 1.712 179.399 177.584 0.172 0.000 1.169 34 A CA 1.676 53.827 52.037 0.190 0.000 0.635 34 A CB -0.297 18.789 19.000 0.143 0.000 0.810 34 A HN 0.756 nan 8.150 nan 0.000 0.446 35 E N -0.586 119.733 120.200 0.197 0.000 2.153 35 E HA -0.108 4.242 4.350 0.000 0.000 0.194 35 E C 1.996 178.676 176.600 0.134 0.000 0.988 35 E CA 1.880 58.358 56.400 0.130 0.000 0.811 35 E CB -0.143 29.607 29.700 0.083 0.000 0.746 35 E HN 0.826 nan 8.360 nan 0.000 0.466 36 T N -4.824 109.846 114.554 0.195 0.000 2.955 36 T HA 0.199 4.549 4.350 0.000 0.000 0.251 36 T C 1.648 176.434 174.700 0.144 0.000 1.002 36 T CA 0.203 62.402 62.100 0.165 0.000 0.970 36 T CB 0.655 69.648 68.868 0.209 0.000 1.091 36 T HN 0.133 nan 8.240 nan 0.000 0.495 37 G N 0.777 109.667 108.800 0.150 0.000 3.233 37 G HA2 0.531 4.491 3.960 0.000 0.000 0.234 37 G HA3 0.531 4.491 3.960 0.000 0.000 0.234 37 G C 0.817 175.766 174.900 0.082 0.000 1.137 37 G CA -0.028 45.137 45.100 0.107 0.000 0.763 37 G HN 0.928 nan 8.290 nan 0.000 0.549 38 G N -0.022 108.828 108.800 0.083 0.000 2.846 38 G HA2 0.010 3.970 3.960 0.000 0.000 0.660 38 G HA3 0.010 3.970 3.960 0.000 0.000 0.660 38 G C 0.024 174.966 174.900 0.070 0.000 1.464 38 G CA -0.178 44.962 45.100 0.068 0.000 0.891 38 G HN 0.787 nan 8.290 nan 0.000 0.552 39 M N 1.381 121.022 119.600 0.068 0.000 2.240 39 M HA 0.473 4.953 4.480 0.000 0.000 0.346 39 M C 1.287 177.625 176.300 0.064 0.000 1.236 39 M CA 0.743 56.090 55.300 0.079 0.000 0.986 39 M CB -0.113 32.534 32.600 0.079 0.000 1.786 39 M HN 1.685 nan 8.290 nan 0.000 0.457 40 G N 4.799 113.642 108.800 0.072 0.000 2.634 40 G HA2 0.509 4.469 3.960 0.000 0.000 0.255 40 G HA3 0.509 4.469 3.960 0.000 0.000 0.255 40 G C -1.370 173.539 174.900 0.015 0.000 1.205 40 G CA -0.719 44.402 45.100 0.036 0.000 0.884 40 G HN 0.970 nan 8.290 nan 0.000 0.549 41 L N 0.142 121.329 121.223 -0.061 0.000 2.849 41 L HA 0.511 4.851 4.340 0.000 0.000 0.256 41 L C 0.048 176.809 176.870 -0.182 0.000 0.951 41 L CA -0.876 53.923 54.840 -0.068 0.000 1.003 41 L CB 1.145 43.186 42.059 -0.030 0.000 1.408 41 L HN 0.713 nan 8.230 nan 0.000 0.463 42 A N 4.063 126.735 122.820 -0.246 0.000 2.785 42 A HA 0.340 4.661 4.320 0.000 0.000 0.294 42 A C 1.240 178.733 177.584 -0.151 0.000 1.597 42 A CA 0.244 52.057 52.037 -0.372 0.000 1.283 42 A CB -0.082 18.717 19.000 -0.336 0.000 1.088 42 A HN 1.006 nan 8.150 nan 0.000 0.568 43 V N 0.894 120.735 119.914 -0.121 0.000 2.720 43 V HA -0.150 3.970 4.120 0.000 0.000 0.256 43 V C 1.709 177.789 176.094 -0.022 0.000 1.082 43 V CA 1.562 63.831 62.300 -0.052 0.000 1.101 43 V CB -0.756 31.044 31.823 -0.038 0.000 0.693 43 V HN 0.758 nan 8.190 nan 0.000 0.479 44 R N -0.089 120.402 120.500 -0.016 0.000 2.300 44 R HA 0.254 4.594 4.340 0.000 0.000 0.199 44 R C 0.329 176.642 176.300 0.021 0.000 0.920 44 R CA 0.050 56.158 56.100 0.013 0.000 1.046 44 R CB -0.122 30.197 30.300 0.032 0.000 0.984 44 R HN 0.554 nan 8.270 nan 0.000 0.493 45 Q N 0.823 120.632 119.800 0.016 0.000 2.278 45 Q HA 0.392 4.732 4.340 0.000 0.000 0.257 45 Q C -0.361 175.661 176.000 0.036 0.000 0.928 45 Q CA -0.352 55.470 55.803 0.032 0.000 0.932 45 Q CB 1.850 30.612 28.738 0.039 0.000 1.221 45 Q HN 0.072 nan 8.270 nan 0.000 0.434 46 A N 4.989 127.836 122.820 0.045 0.000 2.498 46 A HA 0.312 4.632 4.320 0.000 0.000 0.239 46 A C -1.943 175.687 177.584 0.076 0.000 1.068 46 A CA -0.805 51.267 52.037 0.059 0.000 0.766 46 A CB -0.548 18.489 19.000 0.063 0.000 1.003 46 A HN 0.442 nan 8.150 nan 0.000 0.497 47 P HA 0.109 nan 4.420 nan 0.000 0.264 47 P C -0.724 176.666 177.300 0.151 0.000 1.183 47 P CA 0.408 63.574 63.100 0.110 0.000 0.763 47 P CB 0.233 31.986 31.700 0.089 0.000 0.807 48 L N 4.150 125.452 121.223 0.132 0.000 2.349 48 L HA 0.304 4.644 4.340 0.000 0.000 0.275 48 L C 0.565 177.508 176.870 0.122 0.000 1.115 48 L CA -0.183 54.727 54.840 0.116 0.000 0.820 48 L CB 0.210 42.334 42.059 0.109 0.000 1.135 48 L HN 0.275 nan 8.230 nan 0.000 0.445 49 I N 4.157 124.762 120.570 0.059 0.000 2.359 49 I HA 0.277 4.447 4.170 0.000 0.000 0.294 49 I C -0.379 175.752 176.117 0.023 0.000 0.987 49 I CA -0.499 60.798 61.300 -0.004 0.000 1.225 49 I CB 1.756 39.683 38.000 -0.122 0.000 1.366 49 I HN 0.344 nan 8.210 nan 0.000 0.466 50 I N 7.934 128.510 120.570 0.011 0.000 2.337 50 I HA 0.328 4.498 4.170 0.000 0.000 0.285 50 I C -2.188 173.930 176.117 0.001 0.000 1.041 50 I CA -2.526 58.796 61.300 0.038 0.000 1.199 50 I CB 0.453 38.438 38.000 -0.025 0.000 1.370 50 I HN 0.208 nan 8.210 nan 0.000 0.470 51 P HA 0.268 nan 4.420 nan 0.000 0.271 51 P C -0.136 177.183 177.300 0.033 0.000 1.220 51 P CA -0.155 62.957 63.100 0.021 0.000 0.768 51 P CB 0.710 32.428 31.700 0.029 0.000 0.848 52 L N 2.619 123.859 121.223 0.029 0.000 2.439 52 L HA 0.321 4.662 4.340 0.000 0.000 0.259 52 L C 1.055 177.964 176.870 0.065 0.000 1.129 52 L CA -0.827 54.047 54.840 0.056 0.000 0.803 52 L CB 0.386 42.501 42.059 0.094 0.000 1.161 52 L HN 0.304 nan 8.230 nan 0.000 0.462 53 K N 0.276 120.722 120.400 0.078 0.000 2.276 53 K HA 0.132 4.452 4.320 0.000 0.000 0.259 53 K C 0.961 177.596 176.600 0.059 0.000 1.001 53 K CA 0.145 56.470 56.287 0.064 0.000 0.927 53 K CB 0.695 33.235 32.500 0.066 0.000 0.969 53 K HN 0.706 nan 8.250 nan 0.000 0.490 54 A N 1.157 124.004 122.820 0.045 0.000 1.978 54 A HA -0.165 4.156 4.320 0.000 0.000 0.220 54 A C 1.885 179.491 177.584 0.037 0.000 1.170 54 A CA 2.253 54.312 52.037 0.036 0.000 0.636 54 A CB -0.795 18.221 19.000 0.027 0.000 0.810 54 A HN 0.866 nan 8.150 nan 0.000 0.448 55 T N -3.217 111.360 114.554 0.039 0.000 3.069 55 T HA 0.268 4.618 4.350 0.000 0.000 0.252 55 T C 0.630 175.354 174.700 0.039 0.000 1.053 55 T CA 0.412 62.531 62.100 0.032 0.000 0.964 55 T CB -0.206 68.678 68.868 0.026 0.000 1.005 55 T HN 0.150 nan 8.240 nan 0.000 0.532 56 S N 2.256 117.995 115.700 0.065 0.000 2.568 56 S HA 0.439 4.909 4.470 0.000 0.000 0.282 56 S C 0.128 174.758 174.600 0.051 0.000 1.338 56 S CA -0.291 57.961 58.200 0.087 0.000 1.045 56 S CB 0.706 64.013 63.200 0.179 0.000 0.873 56 S HN 0.545 nan 8.310 nan 0.000 0.516 57 T N 3.502 118.037 114.554 -0.033 0.000 2.906 57 T HA 0.490 4.840 4.350 0.000 0.000 0.295 57 T C -2.775 171.629 174.700 -0.494 0.000 1.061 57 T CA -1.353 60.649 62.100 -0.163 0.000 1.000 57 T CB 1.595 70.380 68.868 -0.137 0.000 1.103 57 T HN 0.233 nan 8.240 nan 0.000 0.486 58 P HA 0.253 nan 4.420 nan 0.000 0.266 58 P C -1.079 175.623 177.300 -0.997 0.000 1.195 58 P CA -0.349 61.665 63.100 -1.810 0.000 0.768 58 P CB 0.489 31.338 31.700 -1.418 0.000 0.838 59 V N 2.709 122.098 119.914 -0.875 0.000 2.540 59 V HA 0.519 4.640 4.120 0.000 0.000 0.302 59 V C -0.578 175.449 176.094 -0.111 0.000 1.035 59 V CA -0.324 61.809 62.300 -0.278 0.000 0.873 59 V CB 1.844 33.621 31.823 -0.076 0.000 0.992 59 V HN 0.504 nan 8.190 nan 0.000 0.428 60 S N 7.501 123.161 115.700 -0.067 0.000 2.622 60 S HA 0.589 5.059 4.470 0.000 0.000 0.283 60 S C -0.641 173.974 174.600 0.026 0.000 1.197 60 S CA -0.611 57.589 58.200 0.001 0.000 1.146 60 S CB 0.111 63.295 63.200 -0.027 0.000 1.007 60 S HN 0.609 nan 8.310 nan 0.000 0.478 61 I N 4.582 125.187 120.570 0.058 0.000 2.365 61 I HA 0.323 4.493 4.170 0.000 0.000 0.291 61 I C 0.679 176.812 176.117 0.027 0.000 1.004 61 I CA -0.862 60.469 61.300 0.052 0.000 1.311 61 I CB 0.897 38.942 38.000 0.075 0.000 1.401 61 I HN 0.311 nan 8.210 nan 0.000 0.491 62 K N 4.550 124.965 120.400 0.025 0.000 2.489 62 K HA -0.016 4.304 4.320 0.000 0.000 0.278 62 K C -0.085 176.479 176.600 -0.059 0.000 1.000 62 K CA -0.025 56.268 56.287 0.010 0.000 1.012 62 K CB 0.581 33.105 32.500 0.040 0.000 0.903 62 K HN 0.444 nan 8.250 nan 0.000 0.485 63 Q N 3.453 123.211 119.800 -0.069 0.000 2.297 63 Q HA 0.023 4.364 4.340 0.000 0.000 0.267 63 Q C -1.184 174.766 176.000 -0.083 0.000 1.006 63 Q CA 0.197 55.902 55.803 -0.164 0.000 0.896 63 Q CB 0.185 28.898 28.738 -0.043 0.000 1.186 63 Q HN 0.219 nan 8.270 nan 0.000 0.392 64 Y N 3.894 124.234 120.300 0.066 0.000 2.497 64 Y HA 0.301 4.851 4.550 0.001 0.000 0.334 64 Y C -1.738 174.184 175.900 0.037 0.000 1.199 64 Y CA -2.707 55.421 58.100 0.047 0.000 1.425 64 Y CB -0.550 37.940 38.460 0.050 0.000 1.291 64 Y HN 0.605 nan 8.280 nan 0.000 0.562 65 P HA 0.034 nan 4.420 nan 0.000 0.263 65 P C -0.505 176.851 177.300 0.094 0.000 1.195 65 P CA 0.192 63.346 63.100 0.089 0.000 0.762 65 P CB 0.410 32.148 31.700 0.063 0.000 0.799 66 M N 2.952 122.582 119.600 0.051 0.000 2.404 66 M HA 0.308 4.788 4.480 0.000 0.000 0.338 66 M C 0.234 176.533 176.300 -0.001 0.000 1.150 66 M CA -0.484 54.841 55.300 0.043 0.000 1.016 66 M CB 1.206 33.822 32.600 0.026 0.000 1.672 66 M HN 0.366 nan 8.290 nan 0.000 0.448 67 S N 2.468 118.166 115.700 -0.003 0.000 2.589 67 S HA 0.037 4.507 4.470 0.000 0.000 0.265 67 S C 0.676 175.245 174.600 -0.053 0.000 1.342 67 S CA -0.315 57.872 58.200 -0.022 0.000 1.005 67 S CB 1.124 64.317 63.200 -0.012 0.000 0.909 67 S HN 0.943 nan 8.310 nan 0.000 0.555 68 Q N 0.414 120.186 119.800 -0.046 0.000 2.124 68 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 68 Q C 2.079 178.035 176.000 -0.072 0.000 0.977 68 Q CA 1.839 57.610 55.803 -0.053 0.000 0.850 68 Q CB -0.261 28.458 28.738 -0.033 0.000 0.901 68 Q HN 0.955 nan 8.270 nan 0.000 0.429 69 E N -0.378 119.776 120.200 -0.076 0.000 2.077 69 E HA -0.227 4.124 4.350 0.000 0.000 0.193 69 E C 1.780 178.165 176.600 -0.357 0.000 0.989 69 E CA 1.134 57.468 56.400 -0.110 0.000 0.800 69 E CB -0.179 29.506 29.700 -0.025 0.000 0.746 69 E HN 0.464 nan 8.360 nan 0.000 0.452 70 A N 1.433 123.995 122.820 -0.431 0.000 1.898 70 A HA -0.165 4.155 4.320 0.000 0.000 0.216 70 A C 2.229 179.597 177.584 -0.360 0.000 1.181 70 A CA 1.496 53.073 52.037 -0.767 0.000 0.620 70 A CB -0.543 18.264 19.000 -0.322 0.000 0.819 70 A HN 0.262 nan 8.150 nan 0.000 0.442 71 R N -0.999 119.422 120.500 -0.132 0.000 2.081 71 R HA -0.092 4.248 4.340 0.000 0.000 0.235 71 R C 1.761 178.128 176.300 0.111 0.000 1.131 71 R CA 1.351 57.473 56.100 0.036 0.000 0.960 71 R CB -0.320 29.945 30.300 -0.059 0.000 0.856 71 R HN 0.361 nan 8.270 nan 0.000 0.436 72 L N 0.134 121.366 121.223 0.015 0.000 2.093 72 L HA 0.011 4.351 4.340 0.000 0.000 0.208 72 L C 2.383 179.307 176.870 0.090 0.000 1.085 72 L CA 2.141 57.016 54.840 0.059 0.000 0.755 72 L CB -1.240 40.834 42.059 0.025 0.000 0.904 72 L HN 0.411 nan 8.230 nan 0.000 0.435 73 G N -1.016 107.799 108.800 0.024 0.000 2.408 73 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 73 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 73 G C 1.690 176.769 174.900 0.297 0.000 1.150 73 G CA 0.663 45.866 45.100 0.171 0.000 0.776 73 G HN 0.383 nan 8.290 nan 0.000 0.542 74 I N -0.049 120.661 120.570 0.234 0.000 2.584 74 I HA 0.002 4.172 4.170 0.000 0.000 0.255 74 I C 2.570 178.844 176.117 0.261 0.000 1.145 74 I CA 0.584 62.059 61.300 0.293 0.000 1.462 74 I CB -0.095 38.046 38.000 0.235 0.000 1.102 74 I HN 0.134 nan 8.210 nan 0.000 0.433 75 K N 1.683 122.251 120.400 0.280 0.000 2.034 75 K HA -0.217 4.104 4.320 0.000 0.000 0.214 75 K C -0.644 175.992 176.600 0.060 0.000 1.051 75 K CA 2.145 58.567 56.287 0.225 0.000 0.931 75 K CB -0.887 31.792 32.500 0.298 0.000 0.715 75 K HN 0.171 nan 8.250 nan 0.000 0.446 76 P HA -0.108 nan 4.420 nan 0.000 0.217 76 P C 0.396 177.590 177.300 -0.177 0.000 1.150 76 P CA 1.433 64.469 63.100 -0.107 0.000 0.832 76 P CB -0.006 31.579 31.700 -0.192 0.000 0.787 77 H N -1.220 117.844 119.070 -0.009 0.000 2.357 77 H HA -0.048 4.509 4.556 0.000 0.000 0.301 77 H C 1.900 177.178 175.328 -0.083 0.000 1.082 77 H CA 0.940 56.981 56.048 -0.013 0.000 1.342 77 H CB -0.694 29.081 29.762 0.021 0.000 1.389 77 H HN 0.003 nan 8.280 nan 0.000 0.511 78 I N 0.746 121.265 120.570 -0.085 0.000 2.179 78 I HA -0.236 3.934 4.170 0.000 0.000 0.242 78 I C 2.404 178.379 176.117 -0.236 0.000 1.088 78 I CA 1.320 62.440 61.300 -0.300 0.000 1.357 78 I CB -0.972 36.547 38.000 -0.801 0.000 1.051 78 I HN 0.315 nan 8.210 nan 0.000 0.409 79 Q N 1.475 121.178 119.800 -0.161 0.000 2.084 79 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 79 Q C 2.394 178.346 176.000 -0.080 0.000 0.978 79 Q CA 1.796 57.540 55.803 -0.098 0.000 0.844 79 Q CB -0.401 28.312 28.738 -0.041 0.000 0.898 79 Q HN 0.344 nan 8.270 nan 0.000 0.426 80 R N -0.547 119.914 120.500 -0.066 0.000 2.091 80 R HA -0.120 4.221 4.340 0.000 0.000 0.238 80 R C 2.154 178.428 176.300 -0.044 0.000 1.136 80 R CA 1.559 57.634 56.100 -0.041 0.000 0.959 80 R CB -0.303 29.984 30.300 -0.023 0.000 0.856 80 R HN 0.399 nan 8.270 nan 0.000 0.437 81 L N 0.363 121.548 121.223 -0.063 0.000 2.093 81 L HA -0.149 4.191 4.340 0.000 0.000 0.208 81 L C 2.356 179.141 176.870 -0.141 0.000 1.085 81 L CA 0.872 55.650 54.840 -0.103 0.000 0.755 81 L CB -0.251 41.730 42.059 -0.132 0.000 0.904 81 L HN 0.263 nan 8.230 nan 0.000 0.435 82 L N -0.598 120.537 121.223 -0.147 0.000 2.072 82 L HA -0.189 4.151 4.340 0.000 0.000 0.205 82 L C 2.184 178.999 176.870 -0.091 0.000 1.079 82 L CA 0.993 55.750 54.840 -0.139 0.000 0.752 82 L CB -0.499 41.479 42.059 -0.134 0.000 0.906 82 L HN 0.253 nan 8.230 nan 0.000 0.436 83 D N -0.203 120.156 120.400 -0.068 0.000 2.178 83 D HA -0.195 4.445 4.640 0.000 0.000 0.201 83 D C 2.157 178.433 176.300 -0.040 0.000 0.980 83 D CA 1.123 55.096 54.000 -0.045 0.000 0.842 83 D CB -0.087 40.694 40.800 -0.032 0.000 0.948 83 D HN 0.411 nan 8.370 nan 0.000 0.472 84 Q N -0.699 119.074 119.800 -0.045 0.000 2.435 84 Q HA 0.167 4.507 4.340 0.000 0.000 0.207 84 Q C 1.238 177.209 176.000 -0.049 0.000 0.956 84 Q CA 0.650 56.431 55.803 -0.035 0.000 0.917 84 Q CB 0.456 29.179 28.738 -0.025 0.000 0.997 84 Q HN 0.310 nan 8.270 nan 0.000 0.497 85 G N 0.645 109.403 108.800 -0.070 0.000 2.143 85 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 85 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 85 G C 0.680 175.528 174.900 -0.086 0.000 0.981 85 G CA 0.383 45.440 45.100 -0.072 0.000 0.665 85 G HN 0.397 nan 8.290 nan 0.000 0.528 86 I N -0.343 120.155 120.570 -0.119 0.000 2.500 86 I HA 0.199 4.370 4.170 0.000 0.000 0.252 86 I C 1.338 177.356 176.117 -0.165 0.000 1.142 86 I CA 0.807 62.019 61.300 -0.147 0.000 1.451 86 I CB -0.045 37.786 38.000 -0.282 0.000 1.093 86 I HN 0.116 nan 8.210 nan 0.000 0.430 87 L N 1.330 122.396 121.223 -0.261 0.000 2.334 87 L HA 0.562 4.902 4.340 0.000 0.000 0.273 87 L C -0.642 176.075 176.870 -0.255 0.000 1.013 87 L CA -0.744 53.869 54.840 -0.379 0.000 0.816 87 L CB 2.065 43.825 42.059 -0.499 0.000 1.278 87 L HN -0.150 nan 8.230 nan 0.000 0.431 88 V N 0.292 120.055 119.914 -0.252 0.000 3.049 88 V HA 0.644 4.764 4.120 0.000 0.000 0.309 88 V C -2.811 173.170 176.094 -0.189 0.000 1.148 88 V CA -2.423 59.773 62.300 -0.174 0.000 0.990 88 V CB 1.757 33.512 31.823 -0.114 0.000 1.039 88 V HN 0.467 nan 8.190 nan 0.000 0.430 89 P HA 0.537 nan 4.420 nan 0.000 0.270 89 P C -0.440 176.795 177.300 -0.107 0.000 1.223 89 P CA 0.015 63.040 63.100 -0.125 0.000 0.785 89 P CB 0.480 32.133 31.700 -0.078 0.000 0.923 90 C N -0.228 119.012 119.300 -0.100 0.000 3.231 90 C HA 0.554 5.014 4.460 0.000 0.000 0.343 90 C C -1.772 173.189 174.990 -0.048 0.000 1.349 90 C CA -0.608 58.370 59.018 -0.066 0.000 1.209 90 C CB 0.847 28.547 27.740 -0.067 0.000 1.475 90 C HN 0.568 nan 8.230 nan 0.000 0.460 91 Q N 1.496 121.283 119.800 -0.022 0.000 2.327 91 Q HA 0.675 5.015 4.340 0.000 0.000 0.270 91 Q C -0.793 175.218 176.000 0.019 0.000 1.022 91 Q CA 0.215 56.014 55.803 -0.007 0.000 0.773 91 Q CB 1.798 30.532 28.738 -0.006 0.000 1.251 91 Q HN 1.007 nan 8.270 nan 0.000 0.457 92 S N 2.819 118.541 115.700 0.038 0.000 2.549 92 S HA 0.597 5.067 4.470 0.000 0.000 0.280 92 S C -2.224 172.428 174.600 0.087 0.000 1.109 92 S CA -1.565 56.690 58.200 0.092 0.000 0.905 92 S CB 1.222 64.506 63.200 0.140 0.000 1.081 92 S HN 0.511 nan 8.310 nan 0.000 0.477 93 P HA 0.134 nan 4.420 nan 0.000 0.233 93 P C -0.460 176.771 177.300 -0.115 0.000 1.167 93 P CA 0.457 63.521 63.100 -0.059 0.000 0.770 93 P CB -0.033 31.583 31.700 -0.140 0.000 0.837 94 W N 0.864 122.154 121.300 -0.017 0.000 2.381 94 W HA 0.496 5.156 4.660 0.000 0.000 0.329 94 W C 0.339 176.867 176.519 0.015 0.000 1.157 94 W CA -0.112 57.227 57.345 -0.011 0.000 1.240 94 W CB 0.536 29.972 29.460 -0.039 0.000 1.199 94 W HN -0.187 nan 8.180 nan 0.000 0.579 95 N N 0.406 119.271 118.700 0.274 0.000 2.452 95 N HA 0.475 5.215 4.740 0.000 0.000 0.277 95 N C -1.369 174.267 175.510 0.209 0.000 1.078 95 N CA -0.420 52.755 53.050 0.209 0.000 0.947 95 N CB 1.328 39.888 38.487 0.122 0.000 1.655 95 N HN 0.336 nan 8.380 nan 0.000 0.490 96 T N -0.045 114.651 114.554 0.237 0.000 2.916 96 T HA 0.701 5.052 4.350 0.000 0.000 0.292 96 T C -2.982 171.797 174.700 0.132 0.000 1.055 96 T CA -1.992 60.221 62.100 0.188 0.000 1.009 96 T CB 1.974 70.979 68.868 0.228 0.000 1.118 96 T HN 0.156 nan 8.240 nan 0.000 0.497 97 P HA 0.430 nan 4.420 nan 0.000 0.279 97 P C -1.057 176.212 177.300 -0.051 0.000 1.239 97 P CA -0.707 62.282 63.100 -0.185 0.000 0.789 97 P CB 0.431 31.771 31.700 -0.599 0.000 0.933 98 L N 4.322 125.518 121.223 -0.045 0.000 2.275 98 L HA 0.379 4.720 4.340 0.000 0.000 0.288 98 L C -1.057 175.867 176.870 0.090 0.000 1.046 98 L CA -0.190 54.646 54.840 -0.007 0.000 0.805 98 L CB 0.388 42.449 42.059 0.003 0.000 1.193 98 L HN 0.147 nan 8.230 nan 0.000 0.426 99 L N 7.269 128.570 121.223 0.130 0.000 2.343 99 L HA 0.559 4.900 4.340 0.000 0.000 0.278 99 L C -2.239 174.728 176.870 0.161 0.000 0.996 99 L CA -1.556 53.404 54.840 0.200 0.000 0.831 99 L CB 1.283 43.475 42.059 0.223 0.000 1.232 99 L HN 0.442 nan 8.230 nan 0.000 0.413 100 P HA 0.157 nan 4.420 nan 0.000 0.276 100 P C -0.692 176.759 177.300 0.251 0.000 1.243 100 P CA -0.151 63.106 63.100 0.262 0.000 0.768 100 P CB 0.928 32.795 31.700 0.279 0.000 0.856 101 V N 5.185 125.202 119.914 0.172 0.000 2.293 101 V HA 0.160 4.281 4.120 0.000 0.000 0.275 101 V C 0.622 176.663 176.094 -0.089 0.000 1.021 101 V CA -0.792 61.536 62.300 0.047 0.000 0.815 101 V CB 0.584 32.415 31.823 0.014 0.000 1.025 101 V HN 0.483 nan 8.190 nan 0.000 0.448 102 K N 4.625 124.896 120.400 -0.214 0.000 2.378 102 K HA 0.332 4.652 4.320 0.000 0.000 0.288 102 K C 0.648 177.094 176.600 -0.257 0.000 1.057 102 K CA -0.410 55.578 56.287 -0.498 0.000 0.971 102 K CB 1.120 33.290 32.500 -0.550 0.000 0.975 102 K HN 0.227 nan 8.250 nan 0.000 0.475 103 K N 3.324 123.586 120.400 -0.229 0.000 1.993 103 K HA -0.020 4.301 4.320 0.000 0.000 0.220 103 K C -0.904 175.624 176.600 -0.120 0.000 1.028 103 K CA 0.967 57.173 56.287 -0.134 0.000 0.994 103 K CB -1.165 31.274 32.500 -0.102 0.000 0.788 103 K HN 0.494 nan 8.250 nan 0.000 0.445 104 P HA -0.058 nan 4.420 nan 0.000 0.205 104 P C 0.840 178.084 177.300 -0.094 0.000 1.203 104 P CA 1.304 64.357 63.100 -0.080 0.000 0.926 104 P CB -0.113 31.553 31.700 -0.057 0.000 0.767 105 G N -2.376 106.360 108.800 -0.106 0.000 3.382 105 G HA2 0.173 4.134 3.960 0.000 0.000 0.183 105 G HA3 0.173 4.134 3.960 0.000 0.000 0.183 105 G C 0.505 175.330 174.900 -0.126 0.000 1.246 105 G CA 0.588 45.633 45.100 -0.092 0.000 0.828 105 G HN 0.151 nan 8.290 nan 0.000 0.728 106 T N 0.762 115.312 114.554 -0.007 0.000 3.215 106 T HA 0.195 4.545 4.350 0.000 0.000 0.254 106 T C 0.167 174.970 174.700 0.172 0.000 1.149 106 T CA 0.344 62.517 62.100 0.122 0.000 1.042 106 T CB -0.803 68.144 68.868 0.132 0.000 0.966 106 T HN 0.247 nan 8.240 nan 0.000 0.534 107 N N 2.044 120.761 118.700 0.028 0.000 2.362 107 N HA 0.329 5.070 4.740 0.000 0.000 0.299 107 N C -1.381 174.133 175.510 0.006 0.000 1.170 107 N CA -0.509 52.584 53.050 0.072 0.000 0.825 107 N CB 1.081 39.596 38.487 0.047 0.000 1.299 107 N HN 0.259 nan 8.380 nan 0.000 0.502 108 D N 0.007 120.475 120.400 0.113 0.000 3.301 108 D HA -0.274 4.366 4.640 0.000 0.000 0.220 108 D C -1.036 175.288 176.300 0.041 0.000 1.173 108 D CA 0.762 54.834 54.000 0.120 0.000 0.974 108 D CB -1.365 39.472 40.800 0.061 0.000 0.853 108 D HN 0.343 nan 8.370 nan 0.000 0.396 109 Y N 1.062 121.408 120.300 0.078 0.000 2.334 109 Y HA 0.508 5.058 4.550 0.000 0.000 0.325 109 Y C 1.463 177.276 175.900 -0.145 0.000 1.308 109 Y CA -0.346 57.761 58.100 0.011 0.000 1.389 109 Y CB 1.132 39.627 38.460 0.058 0.000 1.328 109 Y HN 0.434 nan 8.280 nan 0.000 0.532 110 R N 0.714 121.215 120.500 0.001 0.000 2.515 110 R HA 0.450 4.790 4.340 0.000 0.000 0.278 110 R C -3.457 172.813 176.300 -0.050 0.000 1.107 110 R CA -2.177 53.800 56.100 -0.206 0.000 0.945 110 R CB 1.511 31.689 30.300 -0.204 0.000 1.219 110 R HN 0.216 nan 8.270 nan 0.000 0.434 111 P HA 0.020 nan 4.420 nan 0.000 0.267 111 P C -0.590 176.714 177.300 0.005 0.000 1.209 111 P CA -0.257 62.843 63.100 0.000 0.000 0.763 111 P CB 1.059 32.742 31.700 -0.029 0.000 0.816 112 V N 4.826 124.753 119.914 0.021 0.000 2.407 112 V HA 0.254 4.374 4.120 0.000 0.000 0.291 112 V C 0.356 176.467 176.094 0.029 0.000 1.018 112 V CA -0.540 61.773 62.300 0.023 0.000 0.842 112 V CB 1.375 33.218 31.823 0.033 0.000 0.996 112 V HN 0.499 nan 8.190 nan 0.000 0.426 113 Q N 2.740 122.553 119.800 0.021 0.000 2.267 113 Q HA 0.249 4.589 4.340 0.000 0.000 0.255 113 Q C -0.616 175.440 176.000 0.093 0.000 0.923 113 Q CA -0.521 55.309 55.803 0.045 0.000 0.925 113 Q CB 1.184 29.970 28.738 0.079 0.000 1.195 113 Q HN 0.764 nan 8.270 nan 0.000 0.417 114 D N 4.693 125.164 120.400 0.119 0.000 2.441 114 D HA 0.102 4.742 4.640 0.000 0.000 0.221 114 D C -0.021 176.376 176.300 0.161 0.000 1.156 114 D CA 0.043 54.129 54.000 0.142 0.000 0.896 114 D CB 0.411 41.319 40.800 0.179 0.000 1.028 114 D HN 0.634 nan 8.370 nan 0.000 0.509 115 L N 3.502 124.826 121.223 0.168 0.000 2.653 115 L HA 0.222 4.563 4.340 0.000 0.000 0.231 115 L C 2.195 179.180 176.870 0.192 0.000 1.153 115 L CA -0.190 54.776 54.840 0.211 0.000 0.933 115 L CB 0.100 42.314 42.059 0.259 0.000 1.175 115 L HN 0.239 nan 8.230 nan 0.000 0.473 116 R N 0.157 120.750 120.500 0.155 0.000 2.105 116 R HA -0.158 4.182 4.340 0.000 0.000 0.239 116 R C 1.786 178.173 176.300 0.144 0.000 1.135 116 R CA 1.164 57.344 56.100 0.134 0.000 0.967 116 R CB -0.002 30.364 30.300 0.110 0.000 0.861 116 R HN 0.325 nan 8.270 nan 0.000 0.442 117 E N 0.088 120.383 120.200 0.159 0.000 2.208 117 E HA -0.096 4.254 4.350 0.000 0.000 0.193 117 E C 2.047 178.777 176.600 0.217 0.000 0.988 117 E CA 0.772 57.273 56.400 0.168 0.000 0.828 117 E CB 0.071 29.869 29.700 0.163 0.000 0.763 117 E HN 0.165 nan 8.360 nan 0.000 0.478 118 V N 2.143 122.189 119.914 0.219 0.000 2.407 118 V HA -0.181 3.939 4.120 0.000 0.000 0.245 118 V C 1.929 178.122 176.094 0.166 0.000 1.041 118 V CA 1.243 63.647 62.300 0.173 0.000 1.040 118 V CB -0.434 31.417 31.823 0.046 0.000 0.671 118 V HN 0.177 nan 8.190 nan 0.000 0.455 119 N N 0.785 119.611 118.700 0.211 0.000 2.094 119 N HA -0.200 4.541 4.740 0.000 0.000 0.191 119 N C 1.765 177.362 175.510 0.146 0.000 1.023 119 N CA 1.446 54.622 53.050 0.209 0.000 0.857 119 N CB -0.324 38.258 38.487 0.157 0.000 1.013 119 N HN 0.489 nan 8.380 nan 0.000 0.426 120 K N 0.342 120.821 120.400 0.132 0.000 2.362 120 K HA 0.032 4.352 4.320 0.000 0.000 0.200 120 K C 1.718 178.389 176.600 0.118 0.000 1.046 120 K CA 0.707 57.058 56.287 0.107 0.000 0.952 120 K CB 0.103 32.662 32.500 0.099 0.000 0.753 120 K HN 0.142 nan 8.250 nan 0.000 0.466 121 R N 0.016 120.609 120.500 0.155 0.000 2.312 121 R HA 0.125 4.465 4.340 0.000 0.000 0.205 121 R C -0.190 176.193 176.300 0.138 0.000 0.904 121 R CA -0.058 56.147 56.100 0.173 0.000 1.052 121 R CB 0.664 31.147 30.300 0.305 0.000 1.014 121 R HN -0.093 nan 8.270 nan 0.000 0.503 122 V N 1.571 121.560 119.914 0.124 0.000 2.539 122 V HA 0.076 4.196 4.120 0.000 0.000 0.292 122 V C 0.108 176.265 176.094 0.105 0.000 1.045 122 V CA -0.801 61.572 62.300 0.122 0.000 0.945 122 V CB 1.648 33.615 31.823 0.240 0.000 0.993 122 V HN 0.091 nan 8.190 nan 0.000 0.464 123 E N 3.270 123.523 120.200 0.089 0.000 2.384 123 E HA 0.046 4.396 4.350 0.000 0.000 0.266 123 E C -0.377 176.255 176.600 0.053 0.000 1.012 123 E CA -0.147 56.292 56.400 0.064 0.000 0.901 123 E CB 0.439 30.172 29.700 0.054 0.000 0.967 123 E HN 0.602 nan 8.360 nan 0.000 0.435 124 D N 3.522 123.943 120.400 0.034 0.000 2.382 124 D HA 0.172 4.812 4.640 0.000 0.000 0.245 124 D C 0.292 176.602 176.300 0.017 0.000 1.120 124 D CA 0.161 54.169 54.000 0.013 0.000 0.890 124 D CB 0.473 41.282 40.800 0.014 0.000 1.201 124 D HN 0.470 nan 8.370 nan 0.000 0.433 125 I N -1.338 119.230 120.570 -0.004 0.000 2.797 125 I HA 0.386 4.557 4.170 0.000 0.000 0.307 125 I C -0.066 176.073 176.117 0.036 0.000 1.033 125 I CA -1.102 60.210 61.300 0.019 0.000 1.071 125 I CB 1.827 39.828 38.000 0.001 0.000 1.255 125 I HN 0.139 nan 8.210 nan 0.000 0.445 126 H N 4.262 123.317 119.070 -0.026 0.000 2.929 126 H HA 0.327 4.883 4.556 0.000 0.000 0.317 126 H C -2.344 172.964 175.328 -0.033 0.000 1.031 126 H CA -1.363 54.669 56.048 -0.025 0.000 1.466 126 H CB 0.621 30.372 29.762 -0.020 0.000 1.482 126 H HN 0.362 nan 8.280 nan 0.000 0.561 127 P HA 0.041 nan 4.420 nan 0.000 0.269 127 P C 0.240 177.335 177.300 -0.341 0.000 1.252 127 P CA 0.028 62.928 63.100 -0.334 0.000 0.780 127 P CB 0.569 32.100 31.700 -0.282 0.000 0.829 128 T N -1.207 113.254 114.554 -0.154 0.000 3.023 128 T HA 0.105 4.455 4.350 0.000 0.000 0.253 128 T C 0.561 175.239 174.700 -0.036 0.000 1.038 128 T CA -0.057 62.004 62.100 -0.066 0.000 0.962 128 T CB -0.195 68.669 68.868 -0.006 0.000 1.018 128 T HN 0.031 nan 8.240 nan 0.000 0.521 129 V N 4.996 124.880 119.914 -0.049 0.000 2.450 129 V HA 0.252 4.372 4.120 0.000 0.000 0.281 129 V C -1.756 174.366 176.094 0.046 0.000 1.019 129 V CA -1.656 60.629 62.300 -0.025 0.000 1.062 129 V CB -0.056 31.694 31.823 -0.121 0.000 0.979 129 V HN 0.420 nan 8.190 nan 0.000 0.477 130 P HA 0.156 nan 4.420 nan 0.000 0.272 130 P C -0.531 176.904 177.300 0.226 0.000 1.223 130 P CA -0.433 62.755 63.100 0.146 0.000 0.784 130 P CB 0.372 32.163 31.700 0.152 0.000 0.923 131 N N 1.803 120.600 118.700 0.161 0.000 2.525 131 N HA 0.125 4.866 4.740 0.000 0.000 0.271 131 N C -2.039 173.534 175.510 0.105 0.000 1.194 131 N CA -1.465 51.680 53.050 0.159 0.000 0.964 131 N CB -0.677 37.874 38.487 0.107 0.000 1.126 131 N HN 0.144 nan 8.380 nan 0.000 0.452 132 P HA -0.232 nan 4.420 nan 0.000 0.216 132 P C 0.879 178.168 177.300 -0.018 0.000 1.154 132 P CA 1.275 64.285 63.100 -0.149 0.000 0.865 132 P CB -0.144 31.403 31.700 -0.256 0.000 0.789 133 Y N 0.717 121.000 120.300 -0.027 0.000 2.097 133 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 133 Y C 2.036 177.902 175.900 -0.056 0.000 1.152 133 Y CA 1.794 59.869 58.100 -0.041 0.000 1.136 133 Y CB -0.916 37.552 38.460 0.012 0.000 0.975 133 Y HN -0.100 nan 8.280 nan 0.000 0.498 134 N N 0.242 119.076 118.700 0.223 0.000 2.188 134 N HA -0.169 4.571 4.740 0.000 0.000 0.184 134 N C 1.874 177.404 175.510 0.034 0.000 1.018 134 N CA 1.348 54.479 53.050 0.134 0.000 0.858 134 N CB -0.736 37.832 38.487 0.135 0.000 0.989 134 N HN 0.403 nan 8.380 nan 0.000 0.426 135 L N 1.069 122.314 121.223 0.037 0.000 2.012 135 L HA -0.066 4.274 4.340 0.000 0.000 0.210 135 L C 1.772 178.624 176.870 -0.030 0.000 1.073 135 L CA 1.361 56.225 54.840 0.040 0.000 0.748 135 L CB -0.564 41.552 42.059 0.095 0.000 0.891 135 L HN 0.084 nan 8.230 nan 0.000 0.431 136 L N -0.228 120.918 121.223 -0.129 0.000 2.362 136 L HA -0.084 4.256 4.340 0.000 0.000 0.219 136 L C 2.704 179.438 176.870 -0.227 0.000 1.134 136 L CA 1.680 56.389 54.840 -0.217 0.000 0.807 136 L CB -1.763 40.042 42.059 -0.423 0.000 0.927 136 L HN 0.620 nan 8.230 nan 0.000 0.447 137 S N -0.830 114.750 115.700 -0.200 0.000 2.442 137 S HA -0.073 4.397 4.470 0.000 0.000 0.236 137 S C 1.694 176.243 174.600 -0.085 0.000 1.007 137 S CA 0.811 58.922 58.200 -0.148 0.000 0.965 137 S CB -0.590 62.565 63.200 -0.075 0.000 0.773 137 S HN 0.404 nan 8.310 nan 0.000 0.504 138 G N 0.712 109.472 108.800 -0.066 0.000 3.379 138 G HA2 0.420 4.380 3.960 0.000 0.000 0.253 138 G HA3 0.420 4.380 3.960 0.000 0.000 0.253 138 G C -0.082 174.777 174.900 -0.067 0.000 1.262 138 G CA -0.418 44.653 45.100 -0.048 0.000 0.959 138 G HN 0.503 nan 8.290 nan 0.000 0.524 139 L N 1.719 122.896 121.223 -0.077 0.000 2.313 139 L HA 0.330 4.670 4.340 0.000 0.000 0.273 139 L C -2.162 174.691 176.870 -0.028 0.000 1.028 139 L CA -1.699 53.103 54.840 -0.064 0.000 0.871 139 L CB 2.103 44.120 42.059 -0.070 0.000 1.242 139 L HN -0.002 nan 8.230 nan 0.000 0.434 140 P HA 0.224 nan 4.420 nan 0.000 0.272 140 P C -2.132 175.232 177.300 0.107 0.000 1.223 140 P CA -1.181 61.943 63.100 0.040 0.000 0.784 140 P CB 0.260 31.995 31.700 0.058 0.000 0.923 141 P HA -0.146 nan 4.420 nan 0.000 0.221 141 P C 1.286 178.643 177.300 0.095 0.000 1.150 141 P CA 1.212 64.360 63.100 0.080 0.000 0.800 141 P CB -0.245 31.482 31.700 0.045 0.000 0.787 142 S N -1.733 114.045 115.700 0.131 0.000 2.419 142 S HA -0.180 4.290 4.470 0.000 0.000 0.235 142 S C 0.626 175.246 174.600 0.033 0.000 1.019 142 S CA 1.016 59.266 58.200 0.083 0.000 0.982 142 S CB -1.448 61.805 63.200 0.089 0.000 0.789 142 S HN 0.281 nan 8.310 nan 0.000 0.490 143 H N 1.792 120.882 119.070 0.034 0.000 2.746 143 H HA 0.441 4.997 4.556 0.000 0.000 0.269 143 H C 0.644 175.932 175.328 -0.067 0.000 1.248 143 H CA -0.420 55.648 56.048 0.034 0.000 1.258 143 H CB 0.404 30.206 29.762 0.067 0.000 1.441 143 H HN 0.395 nan 8.280 nan 0.000 0.508 144 Q N 1.641 121.368 119.800 -0.123 0.000 2.247 144 Q HA 0.054 4.394 4.340 0.000 0.000 0.211 144 Q C -0.455 174.915 176.000 -1.050 0.000 0.861 144 Q CA 0.011 55.492 55.803 -0.537 0.000 0.949 144 Q CB 0.784 29.301 28.738 -0.368 0.000 1.115 144 Q HN 0.558 nan 8.270 nan 0.000 0.507 145 W N 0.993 121.926 121.300 -0.612 0.000 2.349 145 W HA 0.388 5.048 4.660 0.001 0.000 0.309 145 W C -0.480 175.795 176.519 -0.407 0.000 1.083 145 W CA -0.414 56.653 57.345 -0.462 0.000 1.224 145 W CB 0.502 29.844 29.460 -0.197 0.000 1.256 145 W HN -0.034 nan 8.180 nan 0.000 0.461 146 Y N 1.369 121.733 120.300 0.108 0.000 2.509 146 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 146 Y C 0.454 176.351 175.900 -0.005 0.000 1.038 146 Y CA -1.266 56.845 58.100 0.018 0.000 1.089 146 Y CB 2.261 40.686 38.460 -0.059 0.000 1.241 146 Y HN 0.022 nan 8.280 nan 0.000 0.468 147 T N 2.055 116.674 114.554 0.107 0.000 2.881 147 T HA 0.535 4.885 4.350 0.000 0.000 0.290 147 T C -1.325 173.329 174.700 -0.076 0.000 1.000 147 T CA -0.624 61.465 62.100 -0.019 0.000 0.978 147 T CB 1.388 70.201 68.868 -0.090 0.000 0.997 147 T HN 0.337 nan 8.240 nan 0.000 0.443 148 V N 5.218 125.091 119.914 -0.068 0.000 2.487 148 V HA 0.585 4.705 4.120 0.000 0.000 0.298 148 V C -0.611 175.473 176.094 -0.017 0.000 1.028 148 V CA -0.716 61.546 62.300 -0.063 0.000 0.860 148 V CB 1.515 33.337 31.823 -0.001 0.000 0.991 148 V HN 0.695 nan 8.190 nan 0.000 0.427 149 L N 4.156 125.369 121.223 -0.016 0.000 2.354 149 L HA 0.699 5.039 4.340 0.000 0.000 0.269 149 L C -0.904 175.985 176.870 0.032 0.000 1.005 149 L CA -0.679 54.167 54.840 0.009 0.000 0.819 149 L CB 2.371 44.392 42.059 -0.064 0.000 1.311 149 L HN 0.533 nan 8.230 nan 0.000 0.423 150 D N 4.019 124.445 120.400 0.042 0.000 2.481 150 D HA 0.381 5.021 4.640 0.000 0.000 0.246 150 D C -0.511 175.788 176.300 -0.001 0.000 1.109 150 D CA -0.379 53.632 54.000 0.018 0.000 0.845 150 D CB 2.620 43.428 40.800 0.014 0.000 1.160 150 D HN 0.254 nan 8.370 nan 0.000 0.534 151 L N 1.834 123.033 121.223 -0.039 0.000 2.367 151 L HA 0.185 4.526 4.340 0.000 0.000 0.275 151 L C 0.609 177.428 176.870 -0.085 0.000 1.129 151 L CA -0.280 54.538 54.840 -0.036 0.000 0.839 151 L CB 0.432 42.482 42.059 -0.016 0.000 1.133 151 L HN 0.056 nan 8.230 nan 0.000 0.453 152 K N 2.795 123.176 120.400 -0.031 0.000 2.205 152 K HA 0.104 4.424 4.320 0.000 0.000 0.279 152 K C -0.108 176.436 176.600 -0.093 0.000 1.027 152 K CA -0.123 56.129 56.287 -0.058 0.000 0.932 152 K CB 0.525 33.035 32.500 0.017 0.000 1.032 152 K HN 0.493 nan 8.250 nan 0.000 0.466 153 D N 2.994 123.276 120.400 -0.197 0.000 2.701 153 D HA -0.242 4.398 4.640 0.000 0.000 0.235 153 D C 0.618 176.757 176.300 -0.267 0.000 1.155 153 D CA 0.984 54.821 54.000 -0.273 0.000 0.649 153 D CB -1.046 39.744 40.800 -0.018 0.000 1.050 153 D HN 0.643 nan 8.370 nan 0.000 0.425 154 A N -0.105 122.455 122.820 -0.433 0.000 1.884 154 A HA -0.247 4.073 4.320 0.000 0.000 0.219 154 A C 1.909 179.361 177.584 -0.220 0.000 1.197 154 A CA 1.596 53.349 52.037 -0.473 0.000 0.637 154 A CB -0.578 17.672 19.000 -1.249 0.000 0.827 154 A HN 0.288 nan 8.150 nan 0.000 0.450 155 F N -0.923 118.760 119.950 -0.446 0.000 2.161 155 F HA -0.131 4.397 4.527 0.000 0.000 0.300 155 F C 1.996 177.849 175.800 0.089 0.000 1.089 155 F CA 0.376 58.277 58.000 -0.164 0.000 1.282 155 F CB -1.429 37.408 39.000 -0.272 0.000 1.010 155 F HN 0.214 nan 8.300 nan 0.000 0.485 156 F N -0.699 119.331 119.950 0.133 0.000 2.451 156 F HA -0.120 4.408 4.527 0.001 0.000 0.299 156 F C 2.383 178.252 175.800 0.115 0.000 1.101 156 F CA -0.130 57.933 58.000 0.104 0.000 1.436 156 F CB -1.762 37.281 39.000 0.072 0.000 1.074 156 F HN 0.008 nan 8.300 nan 0.000 0.553 157 C N -0.117 119.373 119.300 0.318 0.000 2.456 157 C HA 0.046 4.506 4.460 0.000 0.000 0.279 157 C C 1.412 176.508 174.990 0.176 0.000 1.427 157 C CA -0.176 58.963 59.018 0.203 0.000 1.778 157 C CB -1.363 26.490 27.740 0.188 0.000 1.842 157 C HN 0.024 nan 8.230 nan 0.000 0.531 158 L N 1.648 123.029 121.223 0.263 0.000 2.276 158 L HA 0.335 4.675 4.340 0.000 0.000 0.286 158 L C 0.262 177.220 176.870 0.146 0.000 1.061 158 L CA -0.144 54.811 54.840 0.193 0.000 0.807 158 L CB 0.559 42.762 42.059 0.239 0.000 1.177 158 L HN 0.256 nan 8.230 nan 0.000 0.429 159 R N 2.948 123.506 120.500 0.097 0.000 2.582 159 R HA 0.480 4.820 4.340 0.000 0.000 0.271 159 R C -0.659 175.696 176.300 0.092 0.000 1.078 159 R CA -0.523 55.627 56.100 0.082 0.000 1.127 159 R CB 0.805 31.135 30.300 0.050 0.000 1.038 159 R HN 0.480 nan 8.270 nan 0.000 0.500 160 L N 1.844 123.122 121.223 0.092 0.000 2.307 160 L HA 0.255 4.596 4.340 0.000 0.000 0.282 160 L C 0.242 177.184 176.870 0.119 0.000 1.051 160 L CA -0.716 54.192 54.840 0.113 0.000 0.804 160 L CB 1.222 43.358 42.059 0.130 0.000 1.197 160 L HN 0.609 nan 8.230 nan 0.000 0.431 161 H N 4.839 123.936 119.070 0.046 0.000 2.897 161 H HA 0.035 4.591 4.556 0.001 0.000 0.347 161 H C -1.789 173.557 175.328 0.030 0.000 1.068 161 H CA -0.620 55.448 56.048 0.033 0.000 1.426 161 H CB 1.171 30.950 29.762 0.027 0.000 1.410 161 H HN 0.316 nan 8.280 nan 0.000 0.597 162 P HA -0.164 nan 4.420 nan 0.000 0.217 162 P C 1.075 178.451 177.300 0.127 0.000 1.148 162 P CA 1.781 64.863 63.100 -0.029 0.000 0.828 162 P CB 0.221 31.835 31.700 -0.142 0.000 0.783 163 T N -1.789 112.996 114.554 0.385 0.000 2.915 163 T HA -0.053 4.298 4.350 0.000 0.000 0.269 163 T C 1.694 176.450 174.700 0.094 0.000 1.071 163 T CA 1.479 63.710 62.100 0.219 0.000 1.132 163 T CB -0.488 68.484 68.868 0.173 0.000 0.878 163 T HN 0.118 nan 8.240 nan 0.000 0.479 164 S N 0.734 116.497 115.700 0.105 0.000 2.517 164 S HA 0.088 4.558 4.470 0.000 0.000 0.214 164 S C 1.944 176.532 174.600 -0.020 0.000 0.991 164 S CA -0.140 58.050 58.200 -0.016 0.000 0.906 164 S CB 0.048 63.257 63.200 0.015 0.000 0.789 164 S HN 0.498 nan 8.310 nan 0.000 0.513 165 Q N 1.279 121.120 119.800 0.070 0.000 2.135 165 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 165 Q C -0.863 175.162 176.000 0.043 0.000 0.981 165 Q CA 1.512 57.383 55.803 0.113 0.000 0.856 165 Q CB -1.173 27.617 28.738 0.087 0.000 0.902 165 Q HN 0.419 nan 8.270 nan 0.000 0.425 166 P HA -0.155 nan 4.420 nan 0.000 0.222 166 P C 1.062 178.255 177.300 -0.178 0.000 1.147 166 P CA 0.759 63.849 63.100 -0.017 0.000 0.790 166 P CB 0.043 31.781 31.700 0.064 0.000 0.780 167 L N -1.595 119.265 121.223 -0.605 0.000 2.127 167 L HA -0.079 4.261 4.340 0.000 0.000 0.211 167 L C 1.245 177.616 176.870 -0.831 0.000 1.089 167 L CA 1.876 55.926 54.840 -1.318 0.000 0.757 167 L CB -1.111 39.939 42.059 -1.681 0.000 0.899 167 L HN -0.097 nan 8.230 nan 0.000 0.434 168 F N -0.185 119.690 119.950 -0.124 0.000 2.668 168 F HA 0.460 4.987 4.527 0.000 0.000 0.297 168 F C 1.171 177.149 175.800 0.296 0.000 1.124 168 F CA -0.316 57.753 58.000 0.114 0.000 1.353 168 F CB -1.123 38.002 39.000 0.209 0.000 0.992 168 F HN -0.005 nan 8.300 nan 0.000 0.524 169 A N 0.925 123.909 122.820 0.272 0.000 2.407 169 A HA 0.542 4.863 4.320 0.000 0.000 0.248 169 A C -0.416 177.336 177.584 0.281 0.000 1.082 169 A CA 0.012 52.147 52.037 0.164 0.000 0.785 169 A CB -0.089 18.960 19.000 0.081 0.000 1.020 169 A HN 0.344 nan 8.150 nan 0.000 0.489 170 F N -1.112 118.901 119.950 0.105 0.000 2.643 170 F HA 0.716 5.244 4.527 0.001 0.000 0.314 170 F C -0.489 175.366 175.800 0.092 0.000 1.096 170 F CA -1.088 56.978 58.000 0.110 0.000 0.953 170 F CB 1.290 40.374 39.000 0.140 0.000 1.345 170 F HN 0.613 nan 8.300 nan 0.000 0.468 171 E N 1.798 122.168 120.200 0.282 0.000 2.266 171 E HA 0.184 4.534 4.350 0.000 0.000 0.277 171 E C -1.881 174.932 176.600 0.355 0.000 1.018 171 E CA -0.729 55.773 56.400 0.169 0.000 0.840 171 E CB 1.345 31.110 29.700 0.108 0.000 1.082 171 E HN 0.732 nan 8.360 nan 0.000 0.395 172 W N 5.908 127.212 121.300 0.008 0.000 2.900 172 W HA 0.378 5.039 4.660 0.000 0.000 0.336 172 W C -1.421 175.103 176.519 0.008 0.000 1.064 172 W CA -0.723 56.653 57.345 0.051 0.000 1.237 172 W CB 1.409 30.887 29.460 0.031 0.000 1.391 172 W HN 0.477 nan 8.180 nan 0.000 0.468 173 R N 4.250 124.223 120.500 -0.878 0.000 2.476 173 R HA 0.124 4.464 4.340 0.000 0.000 0.305 173 R C -0.574 175.266 176.300 -0.767 0.000 0.965 173 R CA -0.670 55.060 56.100 -0.617 0.000 0.867 173 R CB 1.877 31.970 30.300 -0.346 0.000 1.176 173 R HN 0.559 nan 8.270 nan 0.000 0.447 174 D N 4.996 125.126 120.400 -0.450 0.000 2.338 174 D HA 0.067 4.708 4.640 0.000 0.000 0.255 174 D C -1.438 174.737 176.300 -0.209 0.000 1.237 174 D CA -1.515 52.332 54.000 -0.255 0.000 0.883 174 D CB 1.283 42.039 40.800 -0.074 0.000 1.087 174 D HN 0.079 nan 8.370 nan 0.000 0.485 175 P HA -0.281 nan 4.420 nan 0.000 0.227 175 P C 0.403 177.635 177.300 -0.113 0.000 0.926 175 P CA 2.299 65.310 63.100 -0.149 0.000 1.077 175 P CB 0.096 31.735 31.700 -0.102 0.000 0.699 176 E N -3.256 116.894 120.200 -0.083 0.000 2.630 176 E HA 0.407 4.757 4.350 0.000 0.000 0.218 176 E C 0.744 177.313 176.600 -0.052 0.000 0.977 176 E CA -0.129 56.234 56.400 -0.062 0.000 1.038 176 E CB 0.524 30.197 29.700 -0.045 0.000 1.051 176 E HN 0.111 nan 8.360 nan 0.000 0.487 177 M N -0.130 119.437 119.600 -0.056 0.000 2.918 177 M HA 0.450 4.930 4.480 0.000 0.000 0.272 177 M C -0.769 175.512 176.300 -0.032 0.000 1.082 177 M CA 0.696 55.973 55.300 -0.039 0.000 0.799 177 M CB 1.086 33.671 32.600 -0.026 0.000 1.659 177 M HN 0.393 nan 8.290 nan 0.000 0.533 178 G N 2.143 110.933 108.800 -0.017 0.000 2.395 178 G HA2 -0.034 3.927 3.960 0.000 0.000 0.201 178 G HA3 -0.034 3.927 3.960 0.000 0.000 0.201 178 G C -0.834 174.071 174.900 0.008 0.000 1.206 178 G CA -0.409 44.692 45.100 0.003 0.000 1.210 178 G HN 0.845 nan 8.290 nan 0.000 0.557 179 I N 2.650 123.244 120.570 0.040 0.000 2.978 179 I HA 0.005 4.176 4.170 0.000 0.000 0.293 179 I C 2.273 178.396 176.117 0.011 0.000 1.218 179 I CA 1.033 62.360 61.300 0.046 0.000 1.393 179 I CB 1.052 39.128 38.000 0.127 0.000 1.394 179 I HN 0.834 nan 8.210 nan 0.000 0.541 180 S N 4.737 120.434 115.700 -0.006 0.000 2.374 180 S HA -0.129 4.342 4.470 0.000 0.000 0.227 180 S C 1.274 175.859 174.600 -0.024 0.000 1.037 180 S CA 1.360 59.548 58.200 -0.019 0.000 1.024 180 S CB -0.024 63.165 63.200 -0.019 0.000 0.861 180 S HN 0.894 nan 8.310 nan 0.000 0.456 181 G N 0.105 108.894 108.800 -0.018 0.000 3.410 181 G HA2 0.287 4.247 3.960 0.000 0.000 0.127 181 G HA3 0.287 4.247 3.960 0.000 0.000 0.127 181 G C -0.731 174.155 174.900 -0.023 0.000 1.332 181 G CA -0.444 44.644 45.100 -0.020 0.000 1.156 181 G HN 0.447 nan 8.290 nan 0.000 0.591 182 Q N 0.207 119.970 119.800 -0.061 0.000 2.214 182 Q HA 0.753 5.094 4.340 0.000 0.000 0.251 182 Q C -0.954 174.893 176.000 -0.254 0.000 0.936 182 Q CA -0.231 55.488 55.803 -0.141 0.000 0.894 182 Q CB 2.320 30.998 28.738 -0.101 0.000 1.252 182 Q HN 0.301 nan 8.270 nan 0.000 0.448 183 L N -0.003 120.890 121.223 -0.550 0.000 2.333 183 L HA 0.730 5.071 4.340 0.000 0.000 0.263 183 L C -0.283 176.138 176.870 -0.748 0.000 1.014 183 L CA -0.664 53.772 54.840 -0.673 0.000 0.820 183 L CB 2.503 44.025 42.059 -0.896 0.000 1.352 183 L HN 0.582 nan 8.230 nan 0.000 0.421 184 T N -0.922 113.325 114.554 -0.512 0.000 2.787 184 T HA 0.521 4.871 4.350 0.000 0.000 0.297 184 T C -1.984 172.519 174.700 -0.328 0.000 1.221 184 T CA -0.416 61.489 62.100 -0.325 0.000 1.006 184 T CB 1.010 69.844 68.868 -0.057 0.000 1.328 184 T HN 0.373 nan 8.240 nan 0.000 0.509 185 W N 1.387 122.731 121.300 0.074 0.000 2.316 185 W HA 0.408 5.068 4.660 0.000 0.000 0.321 185 W C 1.594 178.107 176.519 -0.011 0.000 1.203 185 W CA -0.319 57.032 57.345 0.010 0.000 1.214 185 W CB 0.837 30.293 29.460 -0.007 0.000 1.169 185 W HN 0.774 nan 8.180 nan 0.000 0.561 186 T N -1.271 113.380 114.554 0.161 0.000 3.069 186 T HA 0.298 4.648 4.350 0.000 0.000 0.252 186 T C 0.533 175.298 174.700 0.108 0.000 1.053 186 T CA -0.201 61.955 62.100 0.092 0.000 0.964 186 T CB 0.059 68.940 68.868 0.020 0.000 1.005 186 T HN 0.170 nan 8.240 nan 0.000 0.532 187 R N 0.424 121.017 120.500 0.155 0.000 2.888 187 R HA 0.544 4.884 4.340 0.000 0.000 0.266 187 R C -0.962 175.407 176.300 0.116 0.000 1.020 187 R CA -1.473 54.719 56.100 0.152 0.000 0.963 187 R CB 0.911 31.329 30.300 0.196 0.000 1.197 187 R HN 0.182 nan 8.270 nan 0.000 0.481 188 L N 4.198 125.479 121.223 0.096 0.000 2.584 188 L HA 0.129 4.470 4.340 0.000 0.000 0.272 188 L C -2.185 174.628 176.870 -0.095 0.000 1.195 188 L CA -0.507 54.301 54.840 -0.054 0.000 0.920 188 L CB -0.010 42.066 42.059 0.027 0.000 1.173 188 L HN 0.390 nan 8.230 nan 0.000 0.489 189 P HA 0.222 nan 4.420 nan 0.000 0.285 189 P C -1.329 175.776 177.300 -0.326 0.000 1.269 189 P CA -0.736 61.995 63.100 -0.614 0.000 0.844 189 P CB 0.732 31.718 31.700 -1.190 0.000 1.094 190 Q N 0.191 119.810 119.800 -0.302 0.000 2.373 190 Q HA 0.329 4.669 4.340 0.000 0.000 0.255 190 Q C 1.323 177.263 176.000 -0.101 0.000 0.980 190 Q CA 0.968 56.710 55.803 -0.102 0.000 0.882 190 Q CB 0.223 28.857 28.738 -0.174 0.000 1.249 190 Q HN 0.925 nan 8.270 nan 0.000 0.438 191 G N 1.680 110.474 108.800 -0.008 0.000 2.199 191 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 191 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 191 G C -0.243 174.715 174.900 0.097 0.000 0.982 191 G CA 0.169 45.287 45.100 0.029 0.000 0.632 191 G HN 0.528 nan 8.290 nan 0.000 0.529 192 F N 2.990 122.868 119.950 -0.120 0.000 2.438 192 F HA 0.513 5.041 4.527 0.001 0.000 0.356 192 F C 1.771 177.518 175.800 -0.089 0.000 1.099 192 F CA -0.924 57.030 58.000 -0.078 0.000 1.185 192 F CB 0.896 39.771 39.000 -0.209 0.000 1.115 192 F HN 0.240 nan 8.300 nan 0.000 0.526 193 K N 2.579 122.740 120.400 -0.399 0.000 2.211 193 K HA -0.182 4.139 4.320 0.000 0.000 0.204 193 K C 0.503 176.700 176.600 -0.671 0.000 1.047 193 K CA 1.883 57.908 56.287 -0.436 0.000 0.935 193 K CB -0.223 32.134 32.500 -0.238 0.000 0.728 193 K HN 0.465 nan 8.250 nan 0.000 0.452 194 N N 0.393 118.314 118.700 -1.299 0.000 2.280 194 N HA 0.085 4.825 4.740 0.000 0.000 0.192 194 N C 0.803 175.947 175.510 -0.609 0.000 1.109 194 N CA 0.235 52.784 53.050 -0.835 0.000 0.855 194 N CB 0.571 38.617 38.487 -0.736 0.000 0.974 194 N HN 0.184 nan 8.380 nan 0.000 0.482 195 S N 1.550 116.842 115.700 -0.679 0.000 2.353 195 S HA -0.068 4.402 4.470 0.000 0.000 0.222 195 S C -0.675 173.494 174.600 -0.718 0.000 1.035 195 S CA 1.213 58.974 58.200 -0.732 0.000 1.025 195 S CB -0.900 61.581 63.200 -1.198 0.000 0.902 195 S HN 0.318 nan 8.310 nan 0.000 0.440 196 P HA -0.061 nan 4.420 nan 0.000 0.215 196 P C 1.477 178.745 177.300 -0.054 0.000 1.157 196 P CA 1.407 64.454 63.100 -0.088 0.000 0.868 196 P CB -0.334 31.337 31.700 -0.048 0.000 0.788 197 T N -0.109 114.369 114.554 -0.126 0.000 2.708 197 T HA -0.097 4.253 4.350 0.000 0.000 0.266 197 T C 1.789 176.463 174.700 -0.042 0.000 1.037 197 T CA 1.149 63.200 62.100 -0.082 0.000 1.146 197 T CB -0.994 67.808 68.868 -0.110 0.000 0.865 197 T HN 0.040 nan 8.240 nan 0.000 0.435 198 L N -0.185 120.998 121.223 -0.067 0.000 2.046 198 L HA -0.035 4.305 4.340 0.000 0.000 0.208 198 L C 2.280 179.158 176.870 0.014 0.000 1.077 198 L CA 1.349 56.178 54.840 -0.019 0.000 0.747 198 L CB -0.582 41.477 42.059 0.000 0.000 0.896 198 L HN 0.207 nan 8.230 nan 0.000 0.432 199 F N 1.262 121.176 119.950 -0.061 0.000 2.102 199 F HA -0.262 4.265 4.527 0.000 0.000 0.298 199 F C 2.206 178.027 175.800 0.035 0.000 1.105 199 F CA 2.025 60.051 58.000 0.044 0.000 1.239 199 F CB -0.186 38.924 39.000 0.183 0.000 0.991 199 F HN 0.085 nan 8.300 nan 0.000 0.474 200 D N -0.071 120.382 120.400 0.089 0.000 2.123 200 D HA -0.201 4.440 4.640 0.000 0.000 0.196 200 D C 2.044 178.353 176.300 0.016 0.000 0.992 200 D CA 1.792 55.814 54.000 0.036 0.000 0.833 200 D CB -0.099 40.752 40.800 0.084 0.000 0.954 200 D HN 0.496 nan 8.370 nan 0.000 0.455 201 E N -0.228 119.977 120.200 0.009 0.000 2.072 201 E HA -0.120 4.230 4.350 0.000 0.000 0.191 201 E C 2.127 178.713 176.600 -0.023 0.000 0.985 201 E CA 0.855 57.270 56.400 0.026 0.000 0.801 201 E CB -0.128 29.575 29.700 0.005 0.000 0.750 201 E HN 0.328 nan 8.360 nan 0.000 0.452 202 A N 1.279 124.030 122.820 -0.115 0.000 1.877 202 A HA -0.167 4.153 4.320 0.000 0.000 0.216 202 A C 2.167 179.641 177.584 -0.183 0.000 1.186 202 A CA 1.049 53.013 52.037 -0.122 0.000 0.620 202 A CB -0.547 18.370 19.000 -0.138 0.000 0.822 202 A HN 0.215 nan 8.150 nan 0.000 0.443 203 L N -0.950 120.010 121.223 -0.439 0.000 2.141 203 L HA -0.141 4.199 4.340 0.000 0.000 0.209 203 L C 2.302 178.995 176.870 -0.295 0.000 1.094 203 L CA 1.912 56.441 54.840 -0.518 0.000 0.763 203 L CB -0.732 40.863 42.059 -0.775 0.000 0.908 203 L HN 0.501 nan 8.230 nan 0.000 0.437 204 H N -0.194 118.766 119.070 -0.182 0.000 2.387 204 H HA -0.060 4.497 4.556 0.000 0.000 0.299 204 H C 2.354 177.650 175.328 -0.054 0.000 1.090 204 H CA 1.648 57.643 56.048 -0.089 0.000 1.332 204 H CB 0.188 29.915 29.762 -0.058 0.000 1.386 204 H HN 0.376 nan 8.280 nan 0.000 0.516 205 R N 0.266 120.810 120.500 0.074 0.000 2.081 205 R HA -0.107 4.233 4.340 0.000 0.000 0.235 205 R C 1.747 178.074 176.300 0.044 0.000 1.131 205 R CA 1.370 57.501 56.100 0.052 0.000 0.960 205 R CB -0.008 30.313 30.300 0.035 0.000 0.856 205 R HN 0.256 nan 8.270 nan 0.000 0.436 206 D N 0.425 120.837 120.400 0.021 0.000 2.269 206 D HA -0.045 4.595 4.640 0.000 0.000 0.208 206 D C 1.447 177.767 176.300 0.034 0.000 0.963 206 D CA 0.940 54.969 54.000 0.049 0.000 0.864 206 D CB 0.214 41.084 40.800 0.117 0.000 0.936 206 D HN 0.199 nan 8.370 nan 0.000 0.505 207 L N -0.132 121.087 121.223 -0.007 0.000 2.667 207 L HA 0.296 4.636 4.340 0.000 0.000 0.232 207 L C 2.091 179.042 176.870 0.135 0.000 1.138 207 L CA -0.138 54.722 54.840 0.032 0.000 0.921 207 L CB 0.153 42.155 42.059 -0.094 0.000 1.180 207 L HN -0.115 nan 8.230 nan 0.000 0.487 208 A N 0.711 123.598 122.820 0.111 0.000 1.908 208 A HA -0.287 4.033 4.320 0.000 0.000 0.218 208 A C 1.941 179.597 177.584 0.120 0.000 1.181 208 A CA 2.295 54.402 52.037 0.117 0.000 0.627 208 A CB -0.426 18.625 19.000 0.085 0.000 0.818 208 A HN 0.427 nan 8.150 nan 0.000 0.445 209 D N -1.413 119.058 120.400 0.120 0.000 2.097 209 D HA -0.195 4.445 4.640 0.000 0.000 0.195 209 D C 1.667 178.052 176.300 0.141 0.000 0.989 209 D CA 1.593 55.657 54.000 0.106 0.000 0.827 209 D CB -0.296 40.563 40.800 0.099 0.000 0.966 209 D HN 0.388 nan 8.370 nan 0.000 0.456 210 F N 1.199 121.196 119.950 0.078 0.000 2.091 210 F HA -0.176 4.351 4.527 0.000 0.000 0.299 210 F C 2.266 178.175 175.800 0.181 0.000 1.103 210 F CA 1.667 59.759 58.000 0.153 0.000 1.228 210 F CB -0.178 38.878 39.000 0.094 0.000 0.984 210 F HN -0.132 nan 8.300 nan 0.000 0.477 211 R N 0.271 120.910 120.500 0.232 0.000 2.081 211 R HA -0.128 4.212 4.340 0.000 0.000 0.235 211 R C 2.322 178.618 176.300 -0.007 0.000 1.131 211 R CA 1.977 58.143 56.100 0.109 0.000 0.960 211 R CB -0.559 29.832 30.300 0.151 0.000 0.856 211 R HN 0.387 nan 8.270 nan 0.000 0.436 212 I N 0.854 121.424 120.570 -0.001 0.000 2.226 212 I HA -0.257 3.913 4.170 0.000 0.000 0.245 212 I C 1.950 177.997 176.117 -0.117 0.000 1.100 212 I CA 1.134 62.412 61.300 -0.037 0.000 1.374 212 I CB -0.147 37.845 38.000 -0.013 0.000 1.057 212 I HN 0.156 nan 8.210 nan 0.000 0.413 213 Q N -0.130 119.552 119.800 -0.198 0.000 2.435 213 Q HA -0.007 4.333 4.340 0.000 0.000 0.207 213 Q C 0.223 175.809 176.000 -0.690 0.000 0.956 213 Q CA 0.969 56.533 55.803 -0.399 0.000 0.917 213 Q CB -0.087 28.390 28.738 -0.435 0.000 0.997 213 Q HN 0.626 nan 8.270 nan 0.000 0.497 214 H N -0.795 118.089 119.070 -0.310 0.000 2.439 214 H HA 0.214 4.770 4.556 0.000 0.000 0.230 214 H C -1.785 173.441 175.328 -0.171 0.000 1.420 214 H CA -1.686 54.180 56.048 -0.304 0.000 1.305 214 H CB 1.093 30.510 29.762 -0.574 0.000 1.667 214 H HN -0.012 nan 8.280 nan 0.000 0.515 215 P HA -0.192 nan 4.420 nan 0.000 0.216 215 P C 1.343 178.666 177.300 0.039 0.000 1.150 215 P CA 1.472 64.569 63.100 -0.005 0.000 0.843 215 P CB 0.324 32.014 31.700 -0.017 0.000 0.787 216 D N -1.176 119.258 120.400 0.057 0.000 2.269 216 D HA -0.077 4.564 4.640 0.000 0.000 0.208 216 D C 0.805 177.219 176.300 0.190 0.000 0.963 216 D CA 0.552 54.620 54.000 0.113 0.000 0.864 216 D CB -0.912 39.931 40.800 0.072 0.000 0.936 216 D HN 0.192 nan 8.370 nan 0.000 0.505 217 L N 0.561 121.861 121.223 0.130 0.000 2.399 217 L HA 0.262 4.603 4.340 0.000 0.000 0.266 217 L C 0.384 177.306 176.870 0.087 0.000 1.114 217 L CA -0.759 54.167 54.840 0.144 0.000 0.804 217 L CB 1.450 43.565 42.059 0.092 0.000 1.146 217 L HN -0.115 nan 8.230 nan 0.000 0.451 218 I N 3.337 123.942 120.570 0.057 0.000 2.377 218 I HA 0.339 4.509 4.170 0.000 0.000 0.293 218 I C -0.490 175.646 176.117 0.032 0.000 0.987 218 I CA -0.446 60.835 61.300 -0.031 0.000 1.185 218 I CB 1.755 39.651 38.000 -0.172 0.000 1.341 218 I HN 0.330 nan 8.210 nan 0.000 0.455 219 L N 7.861 129.109 121.223 0.041 0.000 2.406 219 L HA 0.553 4.894 4.340 0.000 0.000 0.272 219 L C -1.576 175.302 176.870 0.012 0.000 0.980 219 L CA -0.373 54.485 54.840 0.031 0.000 0.831 219 L CB 1.497 43.615 42.059 0.098 0.000 1.253 219 L HN 0.254 nan 8.230 nan 0.000 0.406 220 L N 4.572 125.779 121.223 -0.026 0.000 2.317 220 L HA 0.600 4.940 4.340 0.000 0.000 0.281 220 L C -0.278 176.635 176.870 0.071 0.000 1.024 220 L CA -0.022 54.841 54.840 0.040 0.000 0.810 220 L CB 1.646 43.733 42.059 0.047 0.000 1.240 220 L HN 0.663 nan 8.230 nan 0.000 0.427 221 Q N 2.728 122.591 119.800 0.105 0.000 2.330 221 Q HA 0.361 4.701 4.340 0.000 0.000 0.269 221 Q C -1.637 174.491 176.000 0.213 0.000 1.022 221 Q CA -0.561 55.283 55.803 0.069 0.000 0.796 221 Q CB 2.692 31.301 28.738 -0.215 0.000 1.271 221 Q HN 0.468 nan 8.270 nan 0.000 0.450 222 Y N 4.199 124.560 120.300 0.100 0.000 2.749 222 Y HA 0.264 4.815 4.550 0.001 0.000 0.343 222 Y C 0.284 176.220 175.900 0.060 0.000 1.015 222 Y CA -0.351 57.787 58.100 0.063 0.000 1.270 222 Y CB -0.099 38.351 38.460 -0.016 0.000 1.097 222 Y HN 0.683 nan 8.280 nan 0.000 0.571 223 V N 1.267 121.090 119.914 -0.152 0.000 0.686 223 V HA -0.532 3.589 4.120 0.000 0.000 0.092 223 V C 1.228 177.406 176.094 0.140 0.000 0.848 223 V CA 2.265 64.578 62.300 0.023 0.000 3.112 223 V CB -1.079 30.648 31.823 -0.159 0.000 0.231 223 V HN 0.795 nan 8.190 nan 0.000 0.166 224 D N 0.747 121.102 120.400 -0.074 0.000 2.340 224 D HA 0.161 4.801 4.640 0.000 0.000 0.217 224 D C -0.038 176.251 176.300 -0.018 0.000 1.081 224 D CA 0.364 54.290 54.000 -0.123 0.000 0.842 224 D CB -0.201 40.362 40.800 -0.395 0.000 0.934 224 D HN 0.682 nan 8.370 nan 0.000 0.511 225 D N 1.062 121.507 120.400 0.075 0.000 2.392 225 D HA 0.313 4.953 4.640 0.000 0.000 0.228 225 D C -0.019 176.466 176.300 0.308 0.000 1.074 225 D CA -0.347 53.755 54.000 0.170 0.000 0.838 225 D CB 1.794 42.681 40.800 0.145 0.000 1.067 225 D HN 0.137 nan 8.370 nan 0.000 0.511 226 L N 1.776 123.117 121.223 0.195 0.000 2.334 226 L HA 0.601 4.941 4.340 0.000 0.000 0.273 226 L C -0.488 176.304 176.870 -0.130 0.000 1.013 226 L CA -1.198 53.677 54.840 0.059 0.000 0.816 226 L CB 1.819 43.833 42.059 -0.074 0.000 1.278 226 L HN 0.107 nan 8.230 nan 0.000 0.431 227 L N 3.374 124.387 121.223 -0.350 0.000 2.404 227 L HA 0.567 4.907 4.340 0.000 0.000 0.272 227 L C -1.408 175.305 176.870 -0.263 0.000 0.980 227 L CA -0.336 54.159 54.840 -0.575 0.000 0.836 227 L CB 1.733 43.011 42.059 -1.302 0.000 1.238 227 L HN 0.468 nan 8.230 nan 0.000 0.408 228 L N 5.201 126.337 121.223 -0.146 0.000 2.295 228 L HA 0.924 5.265 4.340 0.000 0.000 0.285 228 L C -0.478 176.434 176.870 0.070 0.000 1.035 228 L CA -0.040 54.782 54.840 -0.030 0.000 0.806 228 L CB 1.463 43.506 42.059 -0.026 0.000 1.214 228 L HN 0.791 nan 8.230 nan 0.000 0.426 229 A N 4.219 127.112 122.820 0.122 0.000 2.356 229 A HA 0.968 5.288 4.320 0.000 0.000 0.310 229 A C -0.952 176.798 177.584 0.275 0.000 1.075 229 A CA -0.000 52.178 52.037 0.236 0.000 0.746 229 A CB 1.385 20.553 19.000 0.280 0.000 1.221 229 A HN 1.023 nan 8.150 nan 0.000 0.443 230 A N 1.029 123.998 122.820 0.249 0.000 2.485 230 A HA 0.747 5.067 4.320 0.000 0.000 0.292 230 A C 0.729 178.359 177.584 0.077 0.000 1.147 230 A CA 0.104 52.258 52.037 0.196 0.000 0.750 230 A CB 0.605 19.664 19.000 0.098 0.000 1.331 230 A HN 0.738 nan 8.150 nan 0.000 0.419 231 T N 0.737 115.212 114.554 -0.131 0.000 2.978 231 T HA 0.113 4.463 4.350 0.000 0.000 0.262 231 T C 0.995 175.686 174.700 -0.015 0.000 1.063 231 T CA 1.593 63.591 62.100 -0.170 0.000 1.140 231 T CB -0.259 68.441 68.868 -0.280 0.000 0.886 231 T HN 1.094 nan 8.240 nan 0.000 0.470 232 S N -0.199 115.386 115.700 -0.193 0.000 2.667 232 S HA 0.471 4.941 4.470 0.000 0.000 0.292 232 S C 0.666 174.638 174.600 -1.047 0.000 1.126 232 S CA -0.885 56.988 58.200 -0.545 0.000 0.881 232 S CB 2.397 65.397 63.200 -0.333 0.000 1.132 232 S HN 0.200 nan 8.310 nan 0.000 0.492 233 E N -0.486 118.703 120.200 -1.686 0.000 2.110 233 E HA -0.140 4.210 4.350 0.000 0.000 0.193 233 E C 1.704 177.966 176.600 -0.562 0.000 0.988 233 E CA 1.048 56.537 56.400 -1.519 0.000 0.804 233 E CB -0.163 28.549 29.700 -1.647 0.000 0.745 233 E HN 0.580 nan 8.360 nan 0.000 0.458 234 L N 1.582 122.564 121.223 -0.401 0.000 2.027 234 L HA -0.157 4.184 4.340 0.000 0.000 0.206 234 L C 1.634 178.439 176.870 -0.109 0.000 1.074 234 L CA 2.013 56.744 54.840 -0.182 0.000 0.745 234 L CB -0.558 41.416 42.059 -0.142 0.000 0.898 234 L HN 0.066 nan 8.230 nan 0.000 0.433 235 D N -1.089 119.227 120.400 -0.140 0.000 2.123 235 D HA -0.249 4.391 4.640 0.000 0.000 0.196 235 D C 2.390 178.682 176.300 -0.014 0.000 0.992 235 D CA 1.552 55.516 54.000 -0.060 0.000 0.833 235 D CB -0.624 40.133 40.800 -0.071 0.000 0.954 235 D HN 0.531 nan 8.370 nan 0.000 0.455 236 C N 0.612 119.884 119.300 -0.047 0.000 2.435 236 C HA -0.085 4.376 4.460 0.000 0.000 0.279 236 C C 2.488 177.533 174.990 0.090 0.000 1.321 236 C CA 0.759 59.799 59.018 0.035 0.000 1.752 236 C CB -0.916 26.871 27.740 0.078 0.000 1.959 236 C HN 0.326 nan 8.230 nan 0.000 0.500 237 Q N -0.462 119.412 119.800 0.123 0.000 2.096 237 Q HA -0.157 4.183 4.340 0.000 0.000 0.197 237 Q C 2.327 178.530 176.000 0.340 0.000 0.964 237 Q CA 1.360 57.372 55.803 0.348 0.000 0.838 237 Q CB -0.198 28.724 28.738 0.307 0.000 0.906 237 Q HN 0.746 nan 8.270 nan 0.000 0.444 238 Q N -0.097 119.803 119.800 0.167 0.000 2.123 238 Q HA -0.065 4.276 4.340 0.000 0.000 0.199 238 Q C 2.167 178.246 176.000 0.133 0.000 0.966 238 Q CA 1.135 57.025 55.803 0.146 0.000 0.845 238 Q CB -0.154 28.639 28.738 0.092 0.000 0.907 238 Q HN 0.439 nan 8.270 nan 0.000 0.439 239 G N 0.582 109.434 108.800 0.086 0.000 2.404 239 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 239 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 239 G C 1.412 176.348 174.900 0.059 0.000 1.174 239 G CA 1.288 46.400 45.100 0.020 0.000 0.780 239 G HN 0.236 nan 8.290 nan 0.000 0.537 240 T N 0.802 115.396 114.554 0.067 0.000 2.684 240 T HA -0.122 4.229 4.350 0.000 0.000 0.267 240 T C 2.482 177.178 174.700 -0.007 0.000 1.036 240 T CA 1.336 63.417 62.100 -0.032 0.000 1.148 240 T CB -0.184 68.567 68.868 -0.196 0.000 0.863 240 T HN 0.262 nan 8.240 nan 0.000 0.436 241 R N 1.015 121.664 120.500 0.248 0.000 2.094 241 R HA -0.086 4.254 4.340 0.000 0.000 0.239 241 R C 2.838 179.118 176.300 -0.034 0.000 1.137 241 R CA 1.522 57.682 56.100 0.100 0.000 0.943 241 R CB -0.633 29.893 30.300 0.376 0.000 0.850 241 R HN 0.390 nan 8.270 nan 0.000 0.433 242 A N 1.164 124.048 122.820 0.105 0.000 1.902 242 A HA -0.162 4.158 4.320 0.000 0.000 0.217 242 A C 2.110 179.753 177.584 0.097 0.000 1.181 242 A CA 1.154 53.296 52.037 0.175 0.000 0.623 242 A CB -0.455 18.673 19.000 0.213 0.000 0.818 242 A HN 0.249 nan 8.150 nan 0.000 0.443 243 L N -0.295 120.885 121.223 -0.072 0.000 2.056 243 L HA -0.072 4.268 4.340 0.000 0.000 0.207 243 L C 2.277 178.911 176.870 -0.393 0.000 1.078 243 L CA 1.617 56.175 54.840 -0.470 0.000 0.749 243 L CB -0.503 41.209 42.059 -0.579 0.000 0.901 243 L HN 0.398 nan 8.230 nan 0.000 0.433 244 L N -0.890 120.077 121.223 -0.426 0.000 2.046 244 L HA -0.231 4.109 4.340 0.000 0.000 0.208 244 L C 2.656 179.330 176.870 -0.327 0.000 1.077 244 L CA 1.526 56.043 54.840 -0.537 0.000 0.747 244 L CB -0.602 40.914 42.059 -0.904 0.000 0.896 244 L HN 0.386 nan 8.230 nan 0.000 0.432 245 Q N -0.157 119.526 119.800 -0.194 0.000 2.084 245 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 245 Q C 2.039 178.063 176.000 0.040 0.000 0.978 245 Q CA 2.488 58.337 55.803 0.077 0.000 0.844 245 Q CB -0.325 28.547 28.738 0.224 0.000 0.898 245 Q HN 0.349 nan 8.270 nan 0.000 0.426 246 T N 0.742 115.298 114.554 0.004 0.000 2.737 246 T HA -0.069 4.281 4.350 0.000 0.000 0.265 246 T C 1.721 176.417 174.700 -0.006 0.000 1.038 246 T CA 1.354 63.467 62.100 0.022 0.000 1.144 246 T CB -0.270 68.607 68.868 0.016 0.000 0.866 246 T HN 0.220 nan 8.240 nan 0.000 0.434 247 L N 0.686 121.856 121.223 -0.089 0.000 2.046 247 L HA -0.027 4.313 4.340 0.000 0.000 0.208 247 L C 3.002 179.902 176.870 0.050 0.000 1.077 247 L CA 1.419 56.253 54.840 -0.010 0.000 0.747 247 L CB -0.977 41.007 42.059 -0.124 0.000 0.896 247 L HN 0.357 nan 8.230 nan 0.000 0.432 248 G N -0.265 108.520 108.800 -0.025 0.000 2.421 248 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 248 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 248 G C 1.361 176.278 174.900 0.027 0.000 1.171 248 G CA 0.766 45.865 45.100 -0.001 0.000 0.775 248 G HN 0.313 nan 8.290 nan 0.000 0.543 249 N N 0.416 119.141 118.700 0.041 0.000 2.223 249 N HA -0.020 4.720 4.740 0.000 0.000 0.185 249 N C 2.135 177.663 175.510 0.031 0.000 1.016 249 N CA 0.568 53.643 53.050 0.043 0.000 0.863 249 N CB -0.285 38.237 38.487 0.058 0.000 0.983 249 N HN 0.307 nan 8.380 nan 0.000 0.429 250 L N -1.113 120.142 121.223 0.053 0.000 2.313 250 L HA 0.102 4.442 4.340 0.000 0.000 0.214 250 L C 1.244 178.037 176.870 -0.128 0.000 1.119 250 L CA 0.675 55.538 54.840 0.039 0.000 0.809 250 L CB -0.156 42.035 42.059 0.219 0.000 0.933 250 L HN 0.314 nan 8.230 nan 0.000 0.449 251 G N -1.881 106.853 108.800 -0.110 0.000 2.154 251 G HA2 -0.246 3.715 3.960 0.000 0.000 0.186 251 G HA3 -0.246 3.715 3.960 0.000 0.000 0.186 251 G C -0.143 174.602 174.900 -0.258 0.000 1.000 251 G CA -0.626 44.359 45.100 -0.192 0.000 0.664 251 G HN 0.157 nan 8.290 nan 0.000 0.513 252 Y N 0.471 120.785 120.300 0.023 0.000 2.354 252 Y HA 0.827 5.377 4.550 0.001 0.000 0.322 252 Y C 0.975 176.874 175.900 -0.002 0.000 1.253 252 Y CA -0.675 57.449 58.100 0.039 0.000 1.272 252 Y CB 0.853 39.336 38.460 0.038 0.000 1.255 252 Y HN -0.012 nan 8.280 nan 0.000 0.500 253 R N 1.102 121.703 120.500 0.168 0.000 2.575 253 R HA 0.711 5.051 4.340 0.000 0.000 0.293 253 R C -1.071 175.269 176.300 0.067 0.000 0.983 253 R CA -1.125 55.024 56.100 0.082 0.000 0.887 253 R CB 1.772 32.129 30.300 0.096 0.000 1.184 253 R HN 0.774 nan 8.270 nan 0.000 0.445 254 A N 1.266 124.100 122.820 0.023 0.000 2.295 254 A HA 0.437 4.757 4.320 0.000 0.000 0.318 254 A C -0.003 177.756 177.584 0.292 0.000 1.134 254 A CA -0.445 51.639 52.037 0.079 0.000 0.827 254 A CB 1.193 20.142 19.000 -0.085 0.000 1.136 254 A HN 0.557 nan 8.150 nan 0.000 0.493 255 S N 1.246 117.094 115.700 0.247 0.000 2.405 255 S HA 0.381 4.852 4.470 0.000 0.000 0.291 255 S C 1.233 175.983 174.600 0.250 0.000 1.137 255 S CA -0.074 58.255 58.200 0.215 0.000 1.061 255 S CB 0.172 63.427 63.200 0.093 0.000 1.001 255 S HN 1.299 nan 8.310 nan 0.000 0.507 256 A N 5.577 128.506 122.820 0.183 0.000 1.933 256 A HA -0.067 4.253 4.320 0.000 0.000 0.218 256 A C 2.066 179.511 177.584 -0.231 0.000 1.175 256 A CA 1.837 53.668 52.037 -0.344 0.000 0.628 256 A CB -0.595 18.048 19.000 -0.596 0.000 0.814 256 A HN 0.791 nan 8.150 nan 0.000 0.444 257 K N 0.475 120.817 120.400 -0.097 0.000 2.063 257 K HA -0.116 4.204 4.320 0.000 0.000 0.208 257 K C 1.733 178.304 176.600 -0.048 0.000 1.048 257 K CA 2.098 58.343 56.287 -0.070 0.000 0.928 257 K CB -0.234 32.246 32.500 -0.034 0.000 0.713 257 K HN 0.474 nan 8.250 nan 0.000 0.442 258 K N 0.151 120.543 120.400 -0.014 0.000 2.314 258 K HA 0.198 4.518 4.320 0.000 0.000 0.198 258 K C 0.359 176.962 176.600 0.004 0.000 1.045 258 K CA 0.378 56.664 56.287 -0.002 0.000 0.988 258 K CB 0.071 32.578 32.500 0.011 0.000 0.783 258 K HN 0.206 nan 8.250 nan 0.000 0.484 259 A N 2.300 125.130 122.820 0.017 0.000 2.587 259 A HA -0.111 4.209 4.320 0.000 0.000 0.235 259 A C -0.353 177.217 177.584 -0.023 0.000 1.044 259 A CA 0.611 52.667 52.037 0.033 0.000 0.754 259 A CB -0.026 19.024 19.000 0.084 0.000 0.968 259 A HN 0.283 nan 8.150 nan 0.000 0.509 260 Q N 1.798 121.586 119.800 -0.021 0.000 2.456 260 Q HA 0.475 4.815 4.340 0.000 0.000 0.252 260 Q C -1.026 174.937 176.000 -0.062 0.000 1.042 260 Q CA 0.038 55.823 55.803 -0.029 0.000 0.766 260 Q CB 1.387 30.124 28.738 -0.002 0.000 1.196 260 Q HN 0.716 nan 8.270 nan 0.000 0.504 261 I N 0.792 121.292 120.570 -0.117 0.000 2.359 261 I HA 0.215 4.386 4.170 0.000 0.000 0.294 261 I C 0.116 176.180 176.117 -0.088 0.000 0.987 261 I CA -0.925 60.242 61.300 -0.223 0.000 1.225 261 I CB 1.601 39.271 38.000 -0.550 0.000 1.366 261 I HN 0.712 nan 8.210 nan 0.000 0.466 262 C N 5.113 124.402 119.300 -0.019 0.000 3.268 262 C HA -0.150 4.310 4.460 0.000 0.000 0.277 262 C C 0.346 175.490 174.990 0.257 0.000 1.259 262 C CA 0.321 59.441 59.018 0.169 0.000 2.353 262 C CB -2.441 25.411 27.740 0.187 0.000 1.482 262 C HN 0.687 nan 8.230 nan 0.000 0.513 263 Q N 0.052 119.950 119.800 0.163 0.000 2.433 263 Q HA 0.410 4.750 4.340 0.000 0.000 0.279 263 Q C 0.421 176.346 176.000 -0.125 0.000 1.105 263 Q CA -0.655 55.177 55.803 0.049 0.000 0.815 263 Q CB 1.403 30.169 28.738 0.047 0.000 1.403 263 Q HN 0.559 nan 8.270 nan 0.000 0.435 264 K N 0.269 120.481 120.400 -0.314 0.000 2.374 264 K HA 0.117 4.438 4.320 0.000 0.000 0.196 264 K C 0.074 176.617 176.600 -0.095 0.000 1.023 264 K CA 0.199 56.195 56.287 -0.484 0.000 1.103 264 K CB 0.850 32.903 32.500 -0.744 0.000 0.848 264 K HN 0.431 nan 8.250 nan 0.000 0.528 265 Q N 1.405 121.215 119.800 0.016 0.000 2.263 265 Q HA 0.309 4.649 4.340 0.000 0.000 0.266 265 Q C -1.467 174.576 176.000 0.072 0.000 1.002 265 Q CA -0.631 55.212 55.803 0.067 0.000 0.790 265 Q CB 1.938 30.677 28.738 0.002 0.000 1.272 265 Q HN 0.028 nan 8.270 nan 0.000 0.435 266 V N -0.078 119.868 119.914 0.053 0.000 3.181 266 V HA 0.678 4.798 4.120 0.000 0.000 0.308 266 V C -1.478 174.616 176.094 -0.001 0.000 1.214 266 V CA -1.161 61.149 62.300 0.017 0.000 1.053 266 V CB 2.221 34.048 31.823 0.008 0.000 1.069 266 V HN 0.699 nan 8.190 nan 0.000 0.441 267 K N 1.646 122.059 120.400 0.021 0.000 2.240 267 K HA 0.641 4.962 4.320 0.000 0.000 0.271 267 K C -1.831 174.834 176.600 0.108 0.000 1.018 267 K CA -0.404 55.906 56.287 0.037 0.000 0.874 267 K CB 1.585 34.093 32.500 0.013 0.000 1.098 267 K HN 0.773 nan 8.250 nan 0.000 0.458 268 Y N 3.346 123.614 120.300 -0.053 0.000 2.361 268 Y HA 0.195 4.745 4.550 0.000 0.000 0.328 268 Y C -0.163 175.732 175.900 -0.008 0.000 1.044 268 Y CA -1.152 56.913 58.100 -0.057 0.000 1.085 268 Y CB 0.785 39.176 38.460 -0.115 0.000 1.194 268 Y HN 0.625 nan 8.280 nan 0.000 0.438 269 L N 6.429 127.366 121.223 -0.477 0.000 3.678 269 L HA -0.332 4.009 4.340 0.000 0.000 0.425 269 L C 1.128 177.866 176.870 -0.221 0.000 1.240 269 L CA 1.211 55.782 54.840 -0.447 0.000 0.876 269 L CB -1.689 39.969 42.059 -0.668 0.000 1.766 269 L HN 1.214 nan 8.230 nan 0.000 0.917 270 G N -2.479 106.208 108.800 -0.189 0.000 2.205 270 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 270 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 270 G C 0.029 174.753 174.900 -0.293 0.000 0.980 270 G CA 0.532 45.484 45.100 -0.247 0.000 0.632 270 G HN 0.459 nan 8.290 nan 0.000 0.533 271 Y N -1.059 119.172 120.300 -0.115 0.000 2.403 271 Y HA 0.689 5.240 4.550 0.000 0.000 0.323 271 Y C 0.417 176.277 175.900 -0.067 0.000 1.226 271 Y CA -1.034 57.014 58.100 -0.086 0.000 1.235 271 Y CB 1.461 39.864 38.460 -0.096 0.000 1.248 271 Y HN 0.178 nan 8.280 nan 0.000 0.489 272 L N 3.022 124.312 121.223 0.111 0.000 2.276 272 L HA 0.460 4.801 4.340 0.000 0.000 0.286 272 L C -1.671 175.213 176.870 0.023 0.000 1.024 272 L CA -0.496 54.370 54.840 0.043 0.000 0.826 272 L CB 0.182 42.253 42.059 0.020 0.000 1.211 272 L HN 0.403 nan 8.230 nan 0.000 0.422 273 L N 5.929 127.126 121.223 -0.043 0.000 2.290 273 L HA 0.579 4.919 4.340 0.000 0.000 0.284 273 L C -0.134 176.742 176.870 0.009 0.000 1.078 273 L CA 0.117 54.881 54.840 -0.126 0.000 0.815 273 L CB 0.718 42.486 42.059 -0.484 0.000 1.162 273 L HN 0.619 nan 8.230 nan 0.000 0.435 274 K N 2.463 122.897 120.400 0.057 0.000 2.580 274 K HA 0.206 4.526 4.320 0.000 0.000 0.258 274 K C -0.498 176.131 176.600 0.047 0.000 0.936 274 K CA -0.408 55.927 56.287 0.080 0.000 0.852 274 K CB 0.980 33.496 32.500 0.027 0.000 1.329 274 K HN 0.627 nan 8.250 nan 0.000 0.430 275 E N 1.387 121.603 120.200 0.026 0.000 3.170 275 E HA -0.277 4.073 4.350 0.000 0.000 0.284 275 E C 0.473 177.087 176.600 0.024 0.000 0.967 275 E CA 0.891 57.292 56.400 0.002 0.000 0.919 275 E CB -1.351 28.345 29.700 -0.006 0.000 1.469 275 E HN 1.144 nan 8.360 nan 0.000 0.444 276 G N -0.309 108.532 108.800 0.069 0.000 2.162 276 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 276 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 276 G C 0.133 175.036 174.900 0.005 0.000 0.976 276 G CA 0.674 45.807 45.100 0.056 0.000 0.655 276 G HN 0.186 nan 8.290 nan 0.000 0.533 277 Q N 0.117 119.918 119.800 0.002 0.000 2.260 277 Q HA 0.668 5.008 4.340 0.000 0.000 0.242 277 Q C 1.180 177.157 176.000 -0.038 0.000 0.932 277 Q CA -0.205 55.589 55.803 -0.015 0.000 0.891 277 Q CB 0.999 29.738 28.738 0.002 0.000 1.222 277 Q HN 0.622 nan 8.270 nan 0.000 0.453 278 R N 0.000 120.472 120.500 -0.046 0.000 2.786 278 R HA 0.000 4.340 4.340 0.000 0.000 0.208 278 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 278 R CB 0.000 30.373 30.300 0.121 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535