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 1d1u_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 0.000 174.755 174.700 0.092 0.000 1.109 24 T CA 0.000 62.132 62.100 0.054 0.000 1.349 24 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 25 W N 1.055 122.423 121.300 0.114 0.000 2.341 25 W HA 0.115 4.568 4.660 -0.345 0.000 0.283 25 W C 2.096 178.862 176.519 0.412 0.000 1.215 25 W CA 0.944 58.466 57.345 0.294 0.000 1.211 25 W CB -0.210 29.442 29.460 0.321 0.000 1.131 25 W HN 0.447 nan 8.180 nan 0.000 0.552 26 L N 0.421 121.824 121.223 0.301 0.000 2.027 26 L HA -0.233 3.897 4.340 -0.350 0.000 0.206 26 L C 2.684 179.730 176.870 0.293 0.000 1.074 26 L CA 2.096 57.003 54.840 0.110 0.000 0.745 26 L CB -0.797 41.148 42.059 -0.191 0.000 0.898 26 L HN 0.023 nan 8.230 nan 0.000 0.433 27 S N -1.505 114.276 115.700 0.137 0.000 2.402 27 S HA -0.194 4.066 4.470 -0.350 0.000 0.229 27 S C 1.552 176.146 174.600 -0.009 0.000 1.021 27 S CA 1.211 59.450 58.200 0.065 0.000 0.974 27 S CB -0.527 62.676 63.200 0.006 0.000 0.800 27 S HN 0.477 nan 8.310 nan 0.000 0.484 28 D N 0.556 120.888 120.400 -0.113 0.000 2.269 28 D HA 0.072 4.502 4.640 -0.350 0.000 0.208 28 D C -0.545 175.279 176.300 -0.794 0.000 0.963 28 D CA 0.830 54.517 54.000 -0.522 0.000 0.864 28 D CB -0.028 40.281 40.800 -0.819 0.000 0.936 28 D HN 0.489 nan 8.370 nan 0.000 0.505 29 F N 0.103 120.189 119.950 0.228 0.000 2.710 29 F HA 0.227 4.545 4.527 -0.348 0.000 0.345 29 F C -1.701 174.207 175.800 0.181 0.000 1.362 29 F CA -1.860 56.223 58.000 0.138 0.000 1.175 29 F CB 1.624 40.653 39.000 0.049 0.000 1.561 29 F HN -0.211 nan 8.300 nan 0.000 0.593 30 P HA -0.242 nan 4.420 nan 0.000 0.216 30 P C 1.439 178.856 177.300 0.196 0.000 1.153 30 P CA 1.501 64.759 63.100 0.264 0.000 0.848 30 P CB 0.355 32.146 31.700 0.151 0.000 0.787 31 Q N 0.006 119.882 119.800 0.125 0.000 2.297 31 Q HA -0.031 4.099 4.340 -0.350 0.000 0.204 31 Q C 1.939 177.946 176.000 0.011 0.000 0.962 31 Q CA 1.242 57.088 55.803 0.073 0.000 0.879 31 Q CB -0.409 28.367 28.738 0.063 0.000 0.947 31 Q HN 0.130 nan 8.270 nan 0.000 0.462 32 A N -0.314 122.455 122.820 -0.086 0.000 2.081 32 A HA 0.053 4.164 4.320 -0.350 0.000 0.214 32 A C -0.204 177.135 177.584 -0.409 0.000 1.158 32 A CA -0.172 51.670 52.037 -0.324 0.000 0.724 32 A CB -0.143 18.518 19.000 -0.565 0.000 0.826 32 A HN 0.433 nan 8.150 nan 0.000 0.463 33 W N -1.499 119.873 121.300 0.119 0.000 2.438 33 W HA 0.555 5.003 4.660 -0.353 0.000 0.324 33 W C 1.230 177.793 176.519 0.074 0.000 1.119 33 W CA -0.388 57.013 57.345 0.094 0.000 1.221 33 W CB 1.372 30.895 29.460 0.105 0.000 1.253 33 W HN 0.133 nan 8.180 nan 0.000 0.555 34 A N 1.635 124.642 122.820 0.311 0.000 2.019 34 A HA -0.186 3.924 4.320 -0.350 0.000 0.219 34 A C 1.677 179.364 177.584 0.173 0.000 1.164 34 A CA 1.531 53.681 52.037 0.189 0.000 0.644 34 A CB -0.294 18.794 19.000 0.147 0.000 0.805 34 A HN 0.750 nan 8.150 nan 0.000 0.449 35 E N -0.626 119.698 120.200 0.207 0.000 2.204 35 E HA -0.090 4.050 4.350 -0.350 0.000 0.194 35 E C 1.922 178.605 176.600 0.137 0.000 0.989 35 E CA 1.758 58.241 56.400 0.139 0.000 0.824 35 E CB -0.094 29.664 29.700 0.097 0.000 0.756 35 E HN 0.824 nan 8.360 nan 0.000 0.477 36 T N -5.371 109.298 114.554 0.192 0.000 2.954 36 T HA 0.188 4.329 4.350 -0.350 0.000 0.252 36 T C 1.743 176.523 174.700 0.134 0.000 0.983 36 T CA 0.167 62.361 62.100 0.157 0.000 0.941 36 T CB 0.438 69.418 68.868 0.188 0.000 1.141 36 T HN 0.114 nan 8.240 nan 0.000 0.500 37 G N 1.009 109.894 108.800 0.142 0.000 3.042 37 G HA2 0.499 4.249 3.960 -0.350 0.000 0.212 37 G HA3 0.499 4.249 3.960 -0.350 0.000 0.212 37 G C 0.945 175.890 174.900 0.075 0.000 1.166 37 G CA 0.061 45.220 45.100 0.099 0.000 0.767 37 G HN 1.029 nan 8.290 nan 0.000 0.546 38 G N -0.321 108.527 108.800 0.080 0.000 2.860 38 G HA2 -0.022 3.728 3.960 -0.350 0.000 0.553 38 G HA3 -0.022 3.728 3.960 -0.350 0.000 0.553 38 G C 0.006 174.946 174.900 0.066 0.000 1.439 38 G CA -0.156 44.983 45.100 0.065 0.000 0.879 38 G HN 0.766 nan 8.290 nan 0.000 0.545 39 M N 1.443 121.081 119.600 0.063 0.000 2.261 39 M HA 0.487 4.757 4.480 -0.350 0.000 0.350 39 M C 1.286 177.620 176.300 0.058 0.000 1.343 39 M CA 1.048 56.393 55.300 0.074 0.000 1.003 39 M CB -0.021 32.621 32.600 0.071 0.000 1.848 39 M HN 1.615 nan 8.290 nan 0.000 0.456 40 G N 4.576 113.417 108.800 0.068 0.000 2.621 40 G HA2 0.549 4.299 3.960 -0.350 0.000 0.271 40 G HA3 0.549 4.299 3.960 -0.350 0.000 0.271 40 G C -1.407 173.498 174.900 0.008 0.000 1.236 40 G CA -0.709 44.408 45.100 0.028 0.000 0.958 40 G HN 0.976 nan 8.290 nan 0.000 0.512 41 L N -0.999 120.183 121.223 -0.069 0.000 3.055 41 L HA 0.497 4.627 4.340 -0.350 0.000 0.261 41 L C -0.215 176.539 176.870 -0.194 0.000 0.939 41 L CA -0.851 53.946 54.840 -0.073 0.000 1.091 41 L CB 1.126 43.164 42.059 -0.034 0.000 1.690 41 L HN 0.747 nan 8.230 nan 0.000 0.520 42 A N 4.147 126.820 122.820 -0.244 0.000 2.797 42 A HA 0.384 4.495 4.320 -0.350 0.000 0.296 42 A C 1.224 178.722 177.584 -0.144 0.000 1.580 42 A CA 0.207 52.027 52.037 -0.361 0.000 1.277 42 A CB -0.053 18.771 19.000 -0.293 0.000 1.101 42 A HN 1.088 nan 8.150 nan 0.000 0.562 43 V N 1.009 120.849 119.914 -0.123 0.000 2.568 43 V HA -0.203 3.707 4.120 -0.350 0.000 0.253 43 V C 1.758 177.840 176.094 -0.021 0.000 1.072 43 V CA 1.773 64.042 62.300 -0.053 0.000 1.084 43 V CB -0.792 31.006 31.823 -0.041 0.000 0.676 43 V HN 0.781 nan 8.190 nan 0.000 0.469 44 R N -0.075 120.416 120.500 -0.015 0.000 2.297 44 R HA 0.230 4.361 4.340 -0.350 0.000 0.197 44 R C 0.302 176.618 176.300 0.027 0.000 0.943 44 R CA 0.043 56.153 56.100 0.016 0.000 1.038 44 R CB -0.165 30.154 30.300 0.033 0.000 0.957 44 R HN 0.540 nan 8.270 nan 0.000 0.484 45 Q N 0.952 120.767 119.800 0.024 0.000 2.303 45 Q HA 0.394 4.525 4.340 -0.350 0.000 0.257 45 Q C -0.417 175.611 176.000 0.047 0.000 0.941 45 Q CA -0.362 55.467 55.803 0.043 0.000 0.931 45 Q CB 1.858 30.631 28.738 0.058 0.000 1.215 45 Q HN 0.090 nan 8.270 nan 0.000 0.437 46 A N 5.109 127.962 122.820 0.054 0.000 2.498 46 A HA 0.349 4.459 4.320 -0.350 0.000 0.239 46 A C -1.950 175.687 177.584 0.088 0.000 1.068 46 A CA -0.838 51.239 52.037 0.067 0.000 0.766 46 A CB -0.477 18.564 19.000 0.068 0.000 1.003 46 A HN 0.437 nan 8.150 nan 0.000 0.497 47 P HA 0.083 nan 4.420 nan 0.000 0.263 47 P C -0.682 176.715 177.300 0.161 0.000 1.175 47 P CA 0.418 63.594 63.100 0.128 0.000 0.761 47 P CB 0.245 32.017 31.700 0.120 0.000 0.794 48 L N 4.237 125.545 121.223 0.142 0.000 2.331 48 L HA 0.291 4.421 4.340 -0.350 0.000 0.278 48 L C 0.546 177.494 176.870 0.130 0.000 1.106 48 L CA -0.155 54.761 54.840 0.125 0.000 0.824 48 L CB 0.129 42.260 42.059 0.119 0.000 1.142 48 L HN 0.264 nan 8.230 nan 0.000 0.443 49 I N 4.575 125.187 120.570 0.070 0.000 2.336 49 I HA 0.267 4.228 4.170 -0.350 0.000 0.292 49 I C -0.308 175.832 176.117 0.038 0.000 0.991 49 I CA -0.590 60.718 61.300 0.013 0.000 1.227 49 I CB 1.785 39.724 38.000 -0.101 0.000 1.366 49 I HN 0.351 nan 8.210 nan 0.000 0.466 50 I N 8.003 128.590 120.570 0.029 0.000 2.330 50 I HA 0.332 4.293 4.170 -0.350 0.000 0.286 50 I C -2.171 173.954 176.117 0.014 0.000 1.025 50 I CA -2.548 58.782 61.300 0.051 0.000 1.197 50 I CB 0.269 38.269 38.000 0.000 0.000 1.358 50 I HN 0.207 nan 8.210 nan 0.000 0.467 51 P HA 0.303 nan 4.420 nan 0.000 0.271 51 P C -0.273 177.052 177.300 0.041 0.000 1.216 51 P CA -0.174 62.945 63.100 0.032 0.000 0.771 51 P CB 0.777 32.500 31.700 0.038 0.000 0.864 52 L N 2.489 123.735 121.223 0.037 0.000 2.399 52 L HA 0.378 4.508 4.340 -0.350 0.000 0.265 52 L C 1.029 177.940 176.870 0.068 0.000 1.089 52 L CA -0.993 53.883 54.840 0.060 0.000 0.802 52 L CB 0.665 42.781 42.059 0.094 0.000 1.180 52 L HN 0.290 nan 8.230 nan 0.000 0.454 53 K N 0.331 120.779 120.400 0.079 0.000 2.286 53 K HA 0.113 4.223 4.320 -0.350 0.000 0.256 53 K C 0.967 177.604 176.600 0.061 0.000 0.999 53 K CA 0.199 56.525 56.287 0.065 0.000 0.908 53 K CB 0.597 33.138 32.500 0.068 0.000 0.981 53 K HN 0.733 nan 8.250 nan 0.000 0.500 54 A N 0.950 123.798 122.820 0.047 0.000 1.978 54 A HA -0.147 3.963 4.320 -0.350 0.000 0.220 54 A C 1.834 179.442 177.584 0.040 0.000 1.170 54 A CA 2.169 54.230 52.037 0.039 0.000 0.636 54 A CB -0.723 18.294 19.000 0.030 0.000 0.810 54 A HN 0.854 nan 8.150 nan 0.000 0.448 55 T N -3.171 111.409 114.554 0.043 0.000 3.069 55 T HA 0.256 4.396 4.350 -0.350 0.000 0.252 55 T C 0.590 175.317 174.700 0.045 0.000 1.053 55 T CA 0.368 62.490 62.100 0.037 0.000 0.964 55 T CB -0.171 68.715 68.868 0.030 0.000 1.005 55 T HN 0.140 nan 8.240 nan 0.000 0.532 56 S N 1.988 117.732 115.700 0.073 0.000 2.549 56 S HA 0.438 4.698 4.470 -0.350 0.000 0.283 56 S C 0.119 174.762 174.600 0.072 0.000 1.320 56 S CA -0.283 57.980 58.200 0.104 0.000 1.058 56 S CB 1.031 64.346 63.200 0.192 0.000 0.882 56 S HN 0.485 nan 8.310 nan 0.000 0.498 57 T N 2.869 117.417 114.554 -0.010 0.000 2.906 57 T HA 0.523 4.664 4.350 -0.350 0.000 0.295 57 T C -2.792 171.634 174.700 -0.457 0.000 1.061 57 T CA -1.929 60.088 62.100 -0.139 0.000 1.000 57 T CB 1.120 69.916 68.868 -0.120 0.000 1.103 57 T HN 0.193 nan 8.240 nan 0.000 0.486 58 P HA 0.227 nan 4.420 nan 0.000 0.266 58 P C -1.187 175.546 177.300 -0.944 0.000 1.195 58 P CA -0.276 61.810 63.100 -1.690 0.000 0.768 58 P CB 0.340 31.251 31.700 -1.315 0.000 0.838 59 V N -0.399 119.007 119.914 -0.847 0.000 2.588 59 V HA 0.676 4.586 4.120 -0.350 0.000 0.304 59 V C -0.373 175.660 176.094 -0.102 0.000 1.042 59 V CA -0.652 61.482 62.300 -0.277 0.000 0.877 59 V CB 1.995 33.771 31.823 -0.079 0.000 0.996 59 V HN 0.442 nan 8.190 nan 0.000 0.425 60 S N 5.501 121.168 115.700 -0.056 0.000 2.577 60 S HA 0.644 4.904 4.470 -0.350 0.000 0.294 60 S C -0.456 174.175 174.600 0.051 0.000 1.161 60 S CA -0.568 57.645 58.200 0.023 0.000 1.143 60 S CB -0.162 63.034 63.200 -0.007 0.000 0.991 60 S HN 0.685 nan 8.310 nan 0.000 0.475 61 I N 4.587 125.215 120.570 0.096 0.000 2.428 61 I HA 0.312 4.272 4.170 -0.350 0.000 0.289 61 I C 0.723 176.904 176.117 0.107 0.000 1.019 61 I CA -0.809 60.550 61.300 0.099 0.000 1.351 61 I CB 0.810 38.882 38.000 0.121 0.000 1.412 61 I HN 0.322 nan 8.210 nan 0.000 0.513 62 K N 4.226 124.680 120.400 0.090 0.000 2.355 62 K HA 0.037 4.147 4.320 -0.350 0.000 0.270 62 K C -0.197 176.476 176.600 0.121 0.000 1.003 62 K CA -0.168 56.172 56.287 0.088 0.000 0.957 62 K CB 0.666 33.204 32.500 0.064 0.000 0.939 62 K HN 0.428 nan 8.250 nan 0.000 0.482 63 Q N 2.687 122.556 119.800 0.115 0.000 2.294 63 Q HA 0.035 4.166 4.340 -0.350 0.000 0.257 63 Q C -1.340 174.741 176.000 0.135 0.000 0.955 63 Q CA -0.204 55.687 55.803 0.148 0.000 0.936 63 Q CB 0.261 29.084 28.738 0.141 0.000 1.188 63 Q HN 0.370 nan 8.270 nan 0.000 0.420 64 Y N 7.372 127.711 120.300 0.065 0.000 2.650 64 Y HA 0.147 4.488 4.550 -0.349 0.000 0.331 64 Y C -1.793 174.129 175.900 0.037 0.000 1.165 64 Y CA -1.600 56.529 58.100 0.047 0.000 1.473 64 Y CB 0.480 38.970 38.460 0.050 0.000 1.224 64 Y HN 0.618 nan 8.280 nan 0.000 0.533 65 P HA -0.147 nan 4.420 nan 0.000 0.261 65 P C -0.631 176.667 177.300 -0.003 0.000 1.173 65 P CA 0.425 63.416 63.100 -0.183 0.000 0.760 65 P CB 0.540 32.069 31.700 -0.285 0.000 0.783 66 M N 3.129 122.745 119.600 0.028 0.000 2.300 66 M HA 0.214 4.485 4.480 -0.350 0.000 0.348 66 M C 0.464 176.774 176.300 0.016 0.000 1.151 66 M CA -0.475 54.868 55.300 0.072 0.000 1.046 66 M CB 1.233 33.868 32.600 0.057 0.000 1.647 66 M HN 0.422 nan 8.290 nan 0.000 0.451 67 S N 2.861 118.586 115.700 0.042 0.000 2.573 67 S HA -0.009 4.251 4.470 -0.350 0.000 0.277 67 S C 0.729 175.310 174.600 -0.031 0.000 1.346 67 S CA -0.248 57.959 58.200 0.012 0.000 1.034 67 S CB 1.072 64.296 63.200 0.040 0.000 0.879 67 S HN 0.956 nan 8.310 nan 0.000 0.528 68 Q N 0.692 120.471 119.800 -0.035 0.000 2.135 68 Q HA -0.247 3.883 4.340 -0.350 0.000 0.204 68 Q C 2.022 177.983 176.000 -0.065 0.000 0.981 68 Q CA 1.977 57.751 55.803 -0.049 0.000 0.856 68 Q CB -0.250 28.468 28.738 -0.033 0.000 0.902 68 Q HN 0.967 nan 8.270 nan 0.000 0.425 69 E N -0.245 119.918 120.200 -0.061 0.000 2.023 69 E HA -0.241 3.899 4.350 -0.350 0.000 0.196 69 E C 1.862 178.268 176.600 -0.325 0.000 1.003 69 E CA 1.318 57.658 56.400 -0.100 0.000 0.809 69 E CB -0.287 29.405 29.700 -0.013 0.000 0.755 69 E HN 0.463 nan 8.360 nan 0.000 0.449 70 A N 1.153 123.749 122.820 -0.375 0.000 1.933 70 A HA -0.206 3.904 4.320 -0.350 0.000 0.218 70 A C 2.237 179.599 177.584 -0.369 0.000 1.175 70 A CA 1.742 53.361 52.037 -0.697 0.000 0.628 70 A CB -0.619 18.274 19.000 -0.179 0.000 0.814 70 A HN 0.282 nan 8.150 nan 0.000 0.444 71 R N -1.229 119.187 120.500 -0.139 0.000 2.115 71 R HA -0.057 4.074 4.340 -0.350 0.000 0.230 71 R C 1.674 178.017 176.300 0.072 0.000 1.111 71 R CA 1.115 57.215 56.100 0.001 0.000 0.976 71 R CB -0.228 30.019 30.300 -0.089 0.000 0.870 71 R HN 0.382 nan 8.270 nan 0.000 0.445 72 L N -0.472 120.736 121.223 -0.025 0.000 2.179 72 L HA 0.127 4.258 4.340 -0.350 0.000 0.208 72 L C 2.205 179.101 176.870 0.044 0.000 1.096 72 L CA 1.861 56.717 54.840 0.026 0.000 0.779 72 L CB -1.096 40.962 42.059 -0.001 0.000 0.922 72 L HN 0.353 nan 8.230 nan 0.000 0.443 73 G N -0.724 108.029 108.800 -0.077 0.000 2.408 73 G HA2 -0.183 3.568 3.960 -0.350 0.000 0.217 73 G HA3 -0.183 3.568 3.960 -0.350 0.000 0.217 73 G C 1.685 176.724 174.900 0.230 0.000 1.150 73 G CA 0.590 45.721 45.100 0.051 0.000 0.776 73 G HN 0.364 nan 8.290 nan 0.000 0.542 74 I N 0.200 120.871 120.570 0.168 0.000 2.500 74 I HA -0.047 3.914 4.170 -0.350 0.000 0.252 74 I C 2.593 178.875 176.117 0.276 0.000 1.142 74 I CA 0.810 62.266 61.300 0.259 0.000 1.451 74 I CB -0.142 38.013 38.000 0.258 0.000 1.093 74 I HN 0.142 nan 8.210 nan 0.000 0.430 75 K N 1.608 122.201 120.400 0.321 0.000 2.032 75 K HA -0.227 3.883 4.320 -0.350 0.000 0.218 75 K C -0.568 176.095 176.600 0.106 0.000 1.054 75 K CA 2.293 58.752 56.287 0.286 0.000 0.941 75 K CB -1.000 31.681 32.500 0.302 0.000 0.720 75 K HN 0.145 nan 8.250 nan 0.000 0.449 76 P HA -0.139 nan 4.420 nan 0.000 0.216 76 P C 0.465 177.693 177.300 -0.119 0.000 1.150 76 P CA 1.584 64.653 63.100 -0.052 0.000 0.843 76 P CB -0.051 31.576 31.700 -0.123 0.000 0.787 77 H N -1.362 117.708 119.070 -0.000 0.000 2.357 77 H HA -0.042 4.304 4.556 -0.349 0.000 0.301 77 H C 1.873 177.156 175.328 -0.075 0.000 1.082 77 H CA 0.949 56.995 56.048 -0.003 0.000 1.342 77 H CB -0.796 28.986 29.762 0.034 0.000 1.389 77 H HN 0.036 nan 8.280 nan 0.000 0.511 78 I N 0.669 121.192 120.570 -0.078 0.000 2.394 78 I HA -0.191 3.769 4.170 -0.350 0.000 0.251 78 I C 2.273 178.256 176.117 -0.223 0.000 1.136 78 I CA 1.142 62.263 61.300 -0.300 0.000 1.425 78 I CB -0.776 36.723 38.000 -0.835 0.000 1.079 78 I HN 0.307 nan 8.210 nan 0.000 0.425 79 Q N 1.501 121.220 119.800 -0.134 0.000 2.046 79 Q HA -0.190 3.941 4.340 -0.350 0.000 0.200 79 Q C 2.387 178.345 176.000 -0.070 0.000 0.975 79 Q CA 1.674 57.427 55.803 -0.083 0.000 0.836 79 Q CB -0.316 28.402 28.738 -0.032 0.000 0.896 79 Q HN 0.364 nan 8.270 nan 0.000 0.428 80 R N -0.720 119.745 120.500 -0.057 0.000 2.083 80 R HA -0.137 3.993 4.340 -0.350 0.000 0.237 80 R C 1.808 178.085 176.300 -0.038 0.000 1.137 80 R CA 1.489 57.566 56.100 -0.038 0.000 0.951 80 R CB -0.370 29.913 30.300 -0.028 0.000 0.851 80 R HN 0.297 nan 8.270 nan 0.000 0.434 81 L N 1.010 122.206 121.223 -0.044 0.000 2.079 81 L HA -0.149 3.981 4.340 -0.350 0.000 0.210 81 L C 2.293 179.092 176.870 -0.119 0.000 1.081 81 L CA 1.508 56.302 54.840 -0.077 0.000 0.752 81 L CB -0.955 41.054 42.059 -0.084 0.000 0.896 81 L HN 0.315 nan 8.230 nan 0.000 0.433 82 L N -0.904 120.242 121.223 -0.130 0.000 2.093 82 L HA -0.204 3.926 4.340 -0.350 0.000 0.208 82 L C 2.190 179.009 176.870 -0.084 0.000 1.085 82 L CA 0.996 55.760 54.840 -0.126 0.000 0.755 82 L CB -0.471 41.511 42.059 -0.127 0.000 0.904 82 L HN 0.257 nan 8.230 nan 0.000 0.435 83 D N -0.342 120.020 120.400 -0.063 0.000 2.178 83 D HA -0.183 4.247 4.640 -0.350 0.000 0.202 83 D C 2.072 178.349 176.300 -0.038 0.000 0.974 83 D CA 1.088 55.063 54.000 -0.042 0.000 0.841 83 D CB -0.056 40.726 40.800 -0.030 0.000 0.953 83 D HN 0.419 nan 8.370 nan 0.000 0.478 84 Q N -0.548 119.226 119.800 -0.043 0.000 2.444 84 Q HA 0.163 4.293 4.340 -0.350 0.000 0.206 84 Q C 1.168 177.138 176.000 -0.049 0.000 0.948 84 Q CA 0.513 56.295 55.803 -0.035 0.000 0.946 84 Q CB 0.472 29.192 28.738 -0.029 0.000 1.027 84 Q HN 0.309 nan 8.270 nan 0.000 0.513 85 G N 0.793 109.554 108.800 -0.065 0.000 2.168 85 G HA2 -0.300 3.450 3.960 -0.350 0.000 0.263 85 G HA3 -0.300 3.450 3.960 -0.350 0.000 0.263 85 G C 0.717 175.567 174.900 -0.084 0.000 0.977 85 G CA 0.474 45.533 45.100 -0.068 0.000 0.659 85 G HN 0.433 nan 8.290 nan 0.000 0.533 86 I N -0.404 120.097 120.570 -0.114 0.000 2.546 86 I HA 0.157 4.117 4.170 -0.350 0.000 0.255 86 I C 1.266 177.299 176.117 -0.140 0.000 1.163 86 I CA 0.927 62.139 61.300 -0.147 0.000 1.457 86 I CB -0.049 37.773 38.000 -0.297 0.000 1.092 86 I HN 0.138 nan 8.210 nan 0.000 0.434 87 L N 1.148 122.245 121.223 -0.209 0.000 2.362 87 L HA 0.545 4.675 4.340 -0.350 0.000 0.271 87 L C -0.757 175.977 176.870 -0.227 0.000 1.002 87 L CA -0.772 53.876 54.840 -0.319 0.000 0.818 87 L CB 2.372 44.160 42.059 -0.451 0.000 1.298 87 L HN -0.187 nan 8.230 nan 0.000 0.420 88 V N 0.748 120.529 119.914 -0.221 0.000 3.007 88 V HA 0.687 4.597 4.120 -0.350 0.000 0.311 88 V C -2.798 173.192 176.094 -0.173 0.000 1.120 88 V CA -2.446 59.760 62.300 -0.157 0.000 0.980 88 V CB 1.853 33.615 31.823 -0.101 0.000 1.033 88 V HN 0.472 nan 8.190 nan 0.000 0.429 89 P HA 0.576 nan 4.420 nan 0.000 0.272 89 P C -0.458 176.783 177.300 -0.098 0.000 1.230 89 P CA -0.009 63.019 63.100 -0.120 0.000 0.788 89 P CB 0.560 32.214 31.700 -0.076 0.000 0.949 90 C N -0.443 118.804 119.300 -0.089 0.000 3.216 90 C HA 0.610 4.861 4.460 -0.350 0.000 0.346 90 C C -1.929 173.037 174.990 -0.040 0.000 1.384 90 C CA -0.574 58.410 59.018 -0.055 0.000 1.208 90 C CB 0.841 28.551 27.740 -0.051 0.000 1.483 90 C HN 0.612 nan 8.230 nan 0.000 0.453 91 Q N 1.335 121.127 119.800 -0.013 0.000 2.292 91 Q HA 0.692 4.822 4.340 -0.350 0.000 0.270 91 Q C -1.023 174.993 176.000 0.027 0.000 1.024 91 Q CA 0.195 55.999 55.803 0.001 0.000 0.768 91 Q CB 1.922 30.660 28.738 -0.001 0.000 1.250 91 Q HN 1.132 nan 8.270 nan 0.000 0.447 92 S N 3.063 118.792 115.700 0.048 0.000 2.541 92 S HA 0.584 4.844 4.470 -0.350 0.000 0.271 92 S C -2.323 172.334 174.600 0.094 0.000 1.133 92 S CA -1.301 56.958 58.200 0.099 0.000 0.876 92 S CB 1.484 64.776 63.200 0.152 0.000 1.105 92 S HN 0.621 nan 8.310 nan 0.000 0.470 93 P HA 0.137 nan 4.420 nan 0.000 0.241 93 P C -0.449 176.789 177.300 -0.103 0.000 1.191 93 P CA 0.270 63.340 63.100 -0.049 0.000 0.771 93 P CB -0.008 31.618 31.700 -0.123 0.000 0.929 94 W N 1.052 122.352 121.300 0.001 0.000 2.449 94 W HA 0.519 4.969 4.660 -0.349 0.000 0.331 94 W C 0.264 176.808 176.519 0.043 0.000 1.119 94 W CA -0.073 57.277 57.345 0.009 0.000 1.240 94 W CB 0.783 30.230 29.460 -0.023 0.000 1.251 94 W HN -0.157 nan 8.180 nan 0.000 0.576 95 N N 0.384 119.277 118.700 0.321 0.000 2.666 95 N HA 0.391 4.922 4.740 -0.350 0.000 0.260 95 N C -1.423 174.248 175.510 0.267 0.000 1.077 95 N CA -0.374 52.834 53.050 0.263 0.000 1.026 95 N CB 1.093 39.687 38.487 0.178 0.000 1.653 95 N HN 0.326 nan 8.380 nan 0.000 0.533 96 T N 0.236 114.975 114.554 0.308 0.000 2.916 96 T HA 0.692 4.832 4.350 -0.350 0.000 0.292 96 T C -2.946 171.919 174.700 0.275 0.000 1.055 96 T CA -2.010 60.255 62.100 0.274 0.000 1.009 96 T CB 1.892 70.927 68.868 0.278 0.000 1.118 96 T HN 0.162 nan 8.240 nan 0.000 0.497 97 P HA 0.359 nan 4.420 nan 0.000 0.271 97 P C -1.000 176.406 177.300 0.176 0.000 1.216 97 P CA -0.626 62.593 63.100 0.199 0.000 0.771 97 P CB 0.352 32.148 31.700 0.160 0.000 0.864 98 L N 4.577 125.912 121.223 0.187 0.000 2.309 98 L HA 0.477 4.607 4.340 -0.350 0.000 0.282 98 L C -1.030 175.921 176.870 0.136 0.000 1.036 98 L CA -0.265 54.646 54.840 0.118 0.000 0.806 98 L CB 0.697 42.860 42.059 0.173 0.000 1.220 98 L HN 0.161 nan 8.230 nan 0.000 0.429 99 L N 5.792 127.075 121.223 0.100 0.000 2.381 99 L HA 0.620 4.750 4.340 -0.350 0.000 0.268 99 L C -2.326 174.621 176.870 0.128 0.000 0.997 99 L CA -1.278 53.627 54.840 0.108 0.000 0.818 99 L CB 1.860 43.961 42.059 0.071 0.000 1.310 99 L HN 0.452 nan 8.230 nan 0.000 0.416 100 P HA 0.295 nan 4.420 nan 0.000 0.238 100 P C -0.870 176.559 177.300 0.214 0.000 1.758 100 P CA -0.334 62.944 63.100 0.298 0.000 1.142 100 P CB 0.867 32.800 31.700 0.388 0.000 1.722 101 V N 4.822 124.789 119.914 0.089 0.000 2.686 101 V HA 0.484 4.394 4.120 -0.350 0.000 0.295 101 V C 0.618 176.623 176.094 -0.149 0.000 1.057 101 V CA 0.050 62.334 62.300 -0.027 0.000 1.012 101 V CB 1.255 33.059 31.823 -0.031 0.000 1.006 101 V HN 0.485 nan 8.190 nan 0.000 0.477 102 K N 3.100 123.360 120.400 -0.233 0.000 2.454 102 K HA 0.485 4.596 4.320 -0.350 0.000 0.279 102 K C -1.182 175.287 176.600 -0.218 0.000 1.020 102 K CA -1.044 55.037 56.287 -0.343 0.000 0.850 102 K CB 1.571 33.599 32.500 -0.787 0.000 1.529 102 K HN 0.594 nan 8.250 nan 0.000 0.390 103 K N -0.019 120.259 120.400 -0.203 0.000 2.109 103 K HA 0.477 4.587 4.320 -0.350 0.000 0.243 103 K C -2.249 174.281 176.600 -0.117 0.000 1.006 103 K CA -1.617 54.596 56.287 -0.124 0.000 0.917 103 K CB -0.063 32.383 32.500 -0.089 0.000 1.081 103 K HN 0.132 nan 8.250 nan 0.000 0.468 104 P HA 0.038 nan 4.420 nan 0.000 0.250 104 P C -0.347 176.923 177.300 -0.049 0.000 1.198 104 P CA 0.750 63.816 63.100 -0.057 0.000 1.118 104 P CB 0.007 31.683 31.700 -0.040 0.000 1.208 105 G N 1.469 110.235 108.800 -0.056 0.000 2.439 105 G HA2 0.046 3.796 3.960 -0.350 0.000 0.186 105 G HA3 0.046 3.796 3.960 -0.350 0.000 0.186 105 G C 0.017 174.905 174.900 -0.020 0.000 1.260 105 G CA 0.250 45.334 45.100 -0.027 0.000 1.020 105 G HN 0.254 nan 8.290 nan 0.000 0.470 106 T N -0.183 114.389 114.554 0.031 0.000 3.087 106 T HA 0.326 4.467 4.350 -0.350 0.000 0.283 106 T C 0.251 175.082 174.700 0.219 0.000 0.956 106 T CA 0.652 62.839 62.100 0.145 0.000 0.894 106 T CB -0.329 68.631 68.868 0.153 0.000 1.160 106 T HN 0.397 nan 8.240 nan 0.000 0.532 107 N N 3.287 122.042 118.700 0.092 0.000 2.495 107 N HA 0.344 4.874 4.740 -0.350 0.000 0.280 107 N C -1.226 174.339 175.510 0.092 0.000 1.168 107 N CA -0.019 53.102 53.050 0.118 0.000 0.978 107 N CB 0.527 39.055 38.487 0.068 0.000 1.191 107 N HN 0.384 nan 8.380 nan 0.000 0.497 108 D N 0.009 120.513 120.400 0.174 0.000 4.004 108 D HA -0.278 4.153 4.640 -0.350 0.000 0.208 108 D C -0.802 175.568 176.300 0.116 0.000 1.026 108 D CA 0.947 55.055 54.000 0.181 0.000 1.116 108 D CB -0.783 40.080 40.800 0.104 0.000 0.813 108 D HN 0.336 nan 8.370 nan 0.000 0.430 109 Y N 2.067 122.398 120.300 0.051 0.000 2.771 109 Y HA 0.645 4.986 4.550 -0.348 0.000 0.359 109 Y C 1.249 177.023 175.900 -0.211 0.000 1.247 109 Y CA -0.371 57.711 58.100 -0.031 0.000 1.324 109 Y CB 0.862 39.331 38.460 0.014 0.000 1.539 109 Y HN 0.688 nan 8.280 nan 0.000 0.698 110 R N -0.903 119.571 120.500 -0.044 0.000 3.513 110 R HA 0.295 4.425 4.340 -0.350 0.000 0.243 110 R C -3.584 172.671 176.300 -0.075 0.000 1.033 110 R CA -1.744 54.189 56.100 -0.280 0.000 1.083 110 R CB 0.553 30.730 30.300 -0.206 0.000 1.246 110 R HN 0.152 nan 8.270 nan 0.000 0.526 111 P HA 0.155 nan 4.420 nan 0.000 0.275 111 P C -0.796 176.507 177.300 0.005 0.000 1.276 111 P CA -0.454 62.648 63.100 0.002 0.000 0.782 111 P CB 1.180 32.877 31.700 -0.004 0.000 0.851 112 V N 4.886 124.805 119.914 0.010 0.000 2.350 112 V HA 0.271 4.181 4.120 -0.350 0.000 0.285 112 V C 0.278 176.377 176.094 0.009 0.000 1.014 112 V CA -0.474 61.826 62.300 0.000 0.000 0.831 112 V CB 1.255 33.078 31.823 0.001 0.000 1.000 112 V HN 0.459 nan 8.190 nan 0.000 0.433 113 Q N 2.894 122.697 119.800 0.004 0.000 2.243 113 Q HA 0.279 4.409 4.340 -0.350 0.000 0.252 113 Q C -0.641 175.400 176.000 0.070 0.000 0.909 113 Q CA -0.571 55.254 55.803 0.038 0.000 0.922 113 Q CB 1.310 30.089 28.738 0.067 0.000 1.215 113 Q HN 0.742 nan 8.270 nan 0.000 0.427 114 D N 4.558 125.017 120.400 0.099 0.000 2.468 114 D HA 0.132 4.562 4.640 -0.350 0.000 0.218 114 D C -0.153 176.232 176.300 0.142 0.000 1.155 114 D CA -0.037 54.024 54.000 0.102 0.000 0.924 114 D CB 0.313 41.169 40.800 0.094 0.000 1.029 114 D HN 0.626 nan 8.370 nan 0.000 0.515 115 L N 3.417 124.730 121.223 0.150 0.000 2.688 115 L HA 0.238 4.368 4.340 -0.350 0.000 0.234 115 L C 2.152 179.129 176.870 0.179 0.000 1.192 115 L CA -0.164 54.797 54.840 0.202 0.000 0.984 115 L CB 0.048 42.261 42.059 0.257 0.000 1.232 115 L HN 0.203 nan 8.230 nan 0.000 0.465 116 R N 0.024 120.606 120.500 0.136 0.000 2.096 116 R HA -0.124 4.006 4.340 -0.350 0.000 0.235 116 R C 1.731 178.108 176.300 0.129 0.000 1.127 116 R CA 1.004 57.173 56.100 0.114 0.000 0.968 116 R CB 0.058 30.408 30.300 0.083 0.000 0.861 116 R HN 0.300 nan 8.270 nan 0.000 0.440 117 E N 0.134 120.422 120.200 0.147 0.000 2.274 117 E HA -0.083 4.057 4.350 -0.350 0.000 0.194 117 E C 1.955 178.686 176.600 0.219 0.000 0.996 117 E CA 0.662 57.159 56.400 0.163 0.000 0.840 117 E CB 0.154 29.951 29.700 0.160 0.000 0.772 117 E HN 0.150 nan 8.360 nan 0.000 0.491 118 V N 1.907 121.951 119.914 0.218 0.000 2.379 118 V HA -0.159 3.751 4.120 -0.350 0.000 0.243 118 V C 1.892 178.083 176.094 0.162 0.000 1.035 118 V CA 1.128 63.533 62.300 0.174 0.000 1.035 118 V CB -0.362 31.502 31.823 0.068 0.000 0.673 118 V HN 0.184 nan 8.190 nan 0.000 0.457 119 N N 0.777 119.598 118.700 0.202 0.000 2.094 119 N HA -0.206 4.325 4.740 -0.350 0.000 0.191 119 N C 1.746 177.334 175.510 0.130 0.000 1.023 119 N CA 1.419 54.583 53.050 0.190 0.000 0.857 119 N CB -0.326 38.241 38.487 0.133 0.000 1.013 119 N HN 0.494 nan 8.380 nan 0.000 0.426 120 K N 0.484 120.956 120.400 0.121 0.000 2.280 120 K HA -0.005 4.105 4.320 -0.350 0.000 0.202 120 K C 1.705 178.373 176.600 0.113 0.000 1.047 120 K CA 0.831 57.178 56.287 0.100 0.000 0.942 120 K CB 0.069 32.626 32.500 0.094 0.000 0.739 120 K HN 0.180 nan 8.250 nan 0.000 0.457 121 R N 0.446 121.037 120.500 0.151 0.000 2.312 121 R HA 0.067 4.197 4.340 -0.350 0.000 0.205 121 R C 0.317 176.697 176.300 0.134 0.000 0.904 121 R CA -0.022 56.181 56.100 0.171 0.000 1.052 121 R CB 0.636 31.121 30.300 0.309 0.000 1.014 121 R HN 0.036 nan 8.270 nan 0.000 0.503 122 V N -0.069 119.916 119.914 0.117 0.000 2.539 122 V HA 0.302 4.212 4.120 -0.350 0.000 0.292 122 V C -0.167 175.984 176.094 0.095 0.000 1.045 122 V CA -1.069 61.297 62.300 0.111 0.000 0.945 122 V CB 1.759 33.701 31.823 0.198 0.000 0.993 122 V HN -0.027 nan 8.190 nan 0.000 0.464 123 E N 3.299 123.547 120.200 0.080 0.000 2.414 123 E HA 0.087 4.227 4.350 -0.350 0.000 0.263 123 E C -0.185 176.443 176.600 0.046 0.000 1.000 123 E CA 0.226 56.661 56.400 0.059 0.000 0.914 123 E CB 0.296 30.027 29.700 0.052 0.000 0.948 123 E HN 0.837 nan 8.360 nan 0.000 0.444 124 D N 3.035 123.453 120.400 0.029 0.000 2.362 124 D HA 0.225 4.656 4.640 -0.350 0.000 0.242 124 D C 0.314 176.623 176.300 0.014 0.000 1.132 124 D CA 0.161 54.166 54.000 0.007 0.000 0.907 124 D CB 0.485 41.290 40.800 0.008 0.000 1.195 124 D HN 0.460 nan 8.370 nan 0.000 0.429 125 I N -1.844 118.724 120.570 -0.003 0.000 2.892 125 I HA 0.363 4.323 4.170 -0.350 0.000 0.306 125 I C -0.187 175.952 176.117 0.037 0.000 1.078 125 I CA -1.202 60.111 61.300 0.022 0.000 1.032 125 I CB 1.902 39.904 38.000 0.004 0.000 1.229 125 I HN 0.125 nan 8.210 nan 0.000 0.435 126 H N 5.107 124.162 119.070 -0.025 0.000 2.929 126 H HA 0.275 4.623 4.556 -0.347 0.000 0.317 126 H C -2.224 173.085 175.328 -0.031 0.000 1.031 126 H CA -1.376 54.658 56.048 -0.024 0.000 1.466 126 H CB 0.714 30.465 29.762 -0.018 0.000 1.482 126 H HN 0.380 nan 8.280 nan 0.000 0.561 127 P HA 0.025 nan 4.420 nan 0.000 0.274 127 P C 0.203 177.265 177.300 -0.397 0.000 1.291 127 P CA -0.203 62.693 63.100 -0.341 0.000 0.815 127 P CB 0.711 32.252 31.700 -0.265 0.000 0.897 128 T N -0.695 113.747 114.554 -0.187 0.000 3.040 128 T HA 0.085 4.226 4.350 -0.350 0.000 0.250 128 T C 0.730 175.406 174.700 -0.041 0.000 1.058 128 T CA 0.012 62.060 62.100 -0.087 0.000 0.988 128 T CB -0.160 68.703 68.868 -0.008 0.000 0.993 128 T HN 0.067 nan 8.240 nan 0.000 0.519 129 V N 5.453 125.338 119.914 -0.048 0.000 2.446 129 V HA 0.269 4.179 4.120 -0.350 0.000 0.276 129 V C -1.561 174.562 176.094 0.048 0.000 1.030 129 V CA -1.721 60.573 62.300 -0.011 0.000 1.033 129 V CB 0.156 31.918 31.823 -0.102 0.000 0.993 129 V HN 0.459 nan 8.190 nan 0.000 0.477 130 P HA 0.187 nan 4.420 nan 0.000 0.274 130 P C -0.631 176.805 177.300 0.226 0.000 1.231 130 P CA -0.569 62.614 63.100 0.139 0.000 0.790 130 P CB 0.674 32.452 31.700 0.130 0.000 0.951 131 N N 1.919 120.714 118.700 0.159 0.000 2.508 131 N HA 0.087 4.618 4.740 -0.350 0.000 0.264 131 N C -1.980 173.579 175.510 0.082 0.000 1.216 131 N CA -1.355 51.786 53.050 0.151 0.000 0.943 131 N CB -0.654 37.896 38.487 0.105 0.000 1.113 131 N HN 0.152 nan 8.380 nan 0.000 0.447 132 P HA -0.246 nan 4.420 nan 0.000 0.217 132 P C 0.846 178.117 177.300 -0.050 0.000 1.158 132 P CA 1.360 64.342 63.100 -0.197 0.000 0.887 132 P CB -0.154 31.392 31.700 -0.257 0.000 0.792 133 Y N 0.631 120.909 120.300 -0.038 0.000 2.070 133 Y HA -0.247 4.074 4.550 -0.383 0.000 0.280 133 Y C 2.081 177.950 175.900 -0.052 0.000 1.148 133 Y CA 1.822 59.901 58.100 -0.036 0.000 1.125 133 Y CB -0.943 37.525 38.460 0.014 0.000 0.975 133 Y HN -0.097 nan 8.280 nan 0.000 0.492 134 N N 0.234 119.066 118.700 0.220 0.000 2.289 134 N HA -0.163 4.367 4.740 -0.350 0.000 0.184 134 N C 1.820 177.348 175.510 0.029 0.000 1.016 134 N CA 1.288 54.418 53.050 0.133 0.000 0.872 134 N CB -0.537 38.030 38.487 0.134 0.000 0.973 134 N HN 0.403 nan 8.380 nan 0.000 0.433 135 L N 0.859 122.093 121.223 0.018 0.000 2.056 135 L HA -0.014 4.116 4.340 -0.350 0.000 0.207 135 L C 1.850 178.695 176.870 -0.042 0.000 1.078 135 L CA 1.229 56.082 54.840 0.022 0.000 0.749 135 L CB -0.484 41.617 42.059 0.070 0.000 0.901 135 L HN 0.041 nan 8.230 nan 0.000 0.433 136 L N -0.192 120.943 121.223 -0.145 0.000 2.201 136 L HA -0.109 4.021 4.340 -0.350 0.000 0.212 136 L C 2.747 179.487 176.870 -0.216 0.000 1.105 136 L CA 1.776 56.483 54.840 -0.221 0.000 0.775 136 L CB -1.716 40.082 42.059 -0.436 0.000 0.913 136 L HN 0.613 nan 8.230 nan 0.000 0.440 137 S N -0.540 115.032 115.700 -0.213 0.000 2.465 137 S HA -0.102 4.158 4.470 -0.350 0.000 0.241 137 S C 1.664 176.214 174.600 -0.084 0.000 1.000 137 S CA 0.935 59.042 58.200 -0.156 0.000 0.964 137 S CB -0.706 62.439 63.200 -0.092 0.000 0.763 137 S HN 0.422 nan 8.310 nan 0.000 0.512 138 G N 0.556 109.316 108.800 -0.066 0.000 3.440 138 G HA2 0.435 4.185 3.960 -0.350 0.000 0.263 138 G HA3 0.435 4.185 3.960 -0.350 0.000 0.263 138 G C -0.151 174.715 174.900 -0.057 0.000 1.236 138 G CA -0.457 44.617 45.100 -0.043 0.000 0.927 138 G HN 0.527 nan 8.290 nan 0.000 0.530 139 L N 1.581 122.765 121.223 -0.065 0.000 2.301 139 L HA 0.400 4.530 4.340 -0.350 0.000 0.278 139 L C -2.229 174.638 176.870 -0.006 0.000 1.022 139 L CA -1.883 52.931 54.840 -0.045 0.000 0.854 139 L CB 2.154 44.181 42.059 -0.054 0.000 1.226 139 L HN -0.051 nan 8.230 nan 0.000 0.429 140 P HA 0.174 nan 4.420 nan 0.000 0.271 140 P C -2.062 175.319 177.300 0.136 0.000 1.218 140 P CA -1.080 62.064 63.100 0.074 0.000 0.780 140 P CB 0.270 32.034 31.700 0.107 0.000 0.901 141 P HA -0.134 nan 4.420 nan 0.000 0.226 141 P C 0.989 178.347 177.300 0.097 0.000 1.153 141 P CA 1.104 64.258 63.100 0.090 0.000 0.777 141 P CB -0.026 31.706 31.700 0.054 0.000 0.794 142 S N -1.146 114.632 115.700 0.131 0.000 2.423 142 S HA -0.130 4.131 4.470 -0.350 0.000 0.231 142 S C 0.711 175.301 174.600 -0.016 0.000 1.014 142 S CA 0.538 58.774 58.200 0.060 0.000 0.965 142 S CB -1.363 61.871 63.200 0.056 0.000 0.785 142 S HN 0.261 nan 8.310 nan 0.000 0.495 143 H N 1.795 120.883 119.070 0.031 0.000 2.787 143 H HA 0.456 4.802 4.556 -0.350 0.000 0.275 143 H C 0.613 175.879 175.328 -0.103 0.000 1.183 143 H CA -0.356 55.700 56.048 0.013 0.000 1.290 143 H CB 0.506 30.297 29.762 0.049 0.000 1.438 143 H HN 0.384 nan 8.280 nan 0.000 0.487 144 Q N 1.786 121.494 119.800 -0.152 0.000 2.247 144 Q HA 0.052 4.182 4.340 -0.350 0.000 0.211 144 Q C -0.430 174.913 176.000 -1.095 0.000 0.861 144 Q CA -0.017 55.448 55.803 -0.564 0.000 0.949 144 Q CB 0.796 29.362 28.738 -0.287 0.000 1.115 144 Q HN 0.574 nan 8.270 nan 0.000 0.507 145 W N 1.181 122.070 121.300 -0.686 0.000 2.291 145 W HA 0.346 4.799 4.660 -0.346 0.000 0.312 145 W C -0.572 175.671 176.519 -0.461 0.000 1.061 145 W CA -0.462 56.588 57.345 -0.491 0.000 1.296 145 W CB 0.261 29.589 29.460 -0.220 0.000 1.223 145 W HN -0.012 nan 8.180 nan 0.000 0.421 146 Y N 1.513 121.844 120.300 0.052 0.000 2.457 146 Y HA 0.713 5.061 4.550 -0.337 0.000 0.333 146 Y C 0.625 176.508 175.900 -0.029 0.000 1.119 146 Y CA -1.091 57.002 58.100 -0.011 0.000 1.143 146 Y CB 1.849 40.258 38.460 -0.086 0.000 1.230 146 Y HN 0.000 nan 8.280 nan 0.000 0.469 147 T N 2.114 116.728 114.554 0.100 0.000 2.928 147 T HA 0.489 4.629 4.350 -0.350 0.000 0.296 147 T C -1.306 173.358 174.700 -0.060 0.000 1.000 147 T CA -0.616 61.477 62.100 -0.012 0.000 0.989 147 T CB 1.162 69.996 68.868 -0.056 0.000 1.005 147 T HN 0.351 nan 8.240 nan 0.000 0.442 148 V N 5.454 125.335 119.914 -0.056 0.000 2.448 148 V HA 0.601 4.511 4.120 -0.350 0.000 0.295 148 V C -0.562 175.532 176.094 -0.001 0.000 1.025 148 V CA -0.718 61.547 62.300 -0.058 0.000 0.859 148 V CB 1.554 33.371 31.823 -0.011 0.000 0.988 148 V HN 0.698 nan 8.190 nan 0.000 0.431 149 L N 4.321 125.547 121.223 0.005 0.000 2.365 149 L HA 0.655 4.785 4.340 -0.350 0.000 0.273 149 L C -0.931 175.971 176.870 0.053 0.000 1.000 149 L CA -0.640 54.222 54.840 0.036 0.000 0.819 149 L CB 2.350 44.397 42.059 -0.020 0.000 1.284 149 L HN 0.551 nan 8.230 nan 0.000 0.418 150 D N 4.775 125.212 120.400 0.061 0.000 2.414 150 D HA 0.355 4.785 4.640 -0.350 0.000 0.232 150 D C -0.340 175.967 176.300 0.012 0.000 1.070 150 D CA -0.399 53.620 54.000 0.032 0.000 0.839 150 D CB 2.514 43.328 40.800 0.022 0.000 1.079 150 D HN 0.270 nan 8.370 nan 0.000 0.521 151 L N 1.922 123.129 121.223 -0.026 0.000 2.410 151 L HA 0.124 4.254 4.340 -0.350 0.000 0.273 151 L C 0.668 177.484 176.870 -0.090 0.000 1.152 151 L CA -0.142 54.679 54.840 -0.031 0.000 0.855 151 L CB 0.321 42.370 42.059 -0.017 0.000 1.129 151 L HN 0.064 nan 8.230 nan 0.000 0.463 152 K N 3.296 123.675 120.400 -0.034 0.000 2.234 152 K HA 0.095 4.206 4.320 -0.350 0.000 0.282 152 K C -0.189 176.353 176.600 -0.096 0.000 1.039 152 K CA -0.136 56.115 56.287 -0.060 0.000 0.928 152 K CB 0.471 32.982 32.500 0.018 0.000 1.039 152 K HN 0.492 nan 8.250 nan 0.000 0.470 153 D N 3.180 123.456 120.400 -0.207 0.000 2.686 153 D HA -0.242 4.188 4.640 -0.350 0.000 0.235 153 D C 0.590 176.731 176.300 -0.265 0.000 1.160 153 D CA 0.939 54.773 54.000 -0.277 0.000 0.645 153 D CB -1.086 39.702 40.800 -0.020 0.000 1.039 153 D HN 0.642 nan 8.370 nan 0.000 0.423 154 A N 0.080 122.608 122.820 -0.488 0.000 1.849 154 A HA -0.236 3.874 4.320 -0.350 0.000 0.217 154 A C 1.895 179.301 177.584 -0.296 0.000 1.202 154 A CA 1.619 53.287 52.037 -0.614 0.000 0.629 154 A CB -0.591 17.532 19.000 -1.463 0.000 0.834 154 A HN 0.282 nan 8.150 nan 0.000 0.447 155 F N -0.794 118.898 119.950 -0.430 0.000 2.120 155 F HA -0.156 4.160 4.527 -0.352 0.000 0.300 155 F C 2.078 177.949 175.800 0.118 0.000 1.095 155 F CA 0.437 58.356 58.000 -0.136 0.000 1.249 155 F CB -1.555 37.301 39.000 -0.239 0.000 0.995 155 F HN 0.206 nan 8.300 nan 0.000 0.480 156 F N -0.544 119.473 119.950 0.111 0.000 2.408 156 F HA -0.154 4.166 4.527 -0.346 0.000 0.300 156 F C 2.407 178.269 175.800 0.103 0.000 1.090 156 F CA -0.029 58.023 58.000 0.086 0.000 1.427 156 F CB -1.726 37.304 39.000 0.051 0.000 1.070 156 F HN 0.036 nan 8.300 nan 0.000 0.549 157 C N -0.262 119.230 119.300 0.320 0.000 2.481 157 C HA 0.083 4.333 4.460 -0.350 0.000 0.275 157 C C 1.381 176.487 174.990 0.193 0.000 1.419 157 C CA -0.200 58.949 59.018 0.218 0.000 1.773 157 C CB -1.231 26.656 27.740 0.246 0.000 1.862 157 C HN -0.005 nan 8.230 nan 0.000 0.530 158 L N 1.810 123.200 121.223 0.279 0.000 2.265 158 L HA 0.339 4.470 4.340 -0.350 0.000 0.288 158 L C 0.325 177.289 176.870 0.157 0.000 1.058 158 L CA -0.132 54.837 54.840 0.216 0.000 0.809 158 L CB 0.449 42.671 42.059 0.271 0.000 1.179 158 L HN 0.245 nan 8.230 nan 0.000 0.429 159 R N 2.811 123.376 120.500 0.108 0.000 2.641 159 R HA 0.463 4.593 4.340 -0.350 0.000 0.269 159 R C -0.622 175.737 176.300 0.098 0.000 1.074 159 R CA -0.404 55.748 56.100 0.087 0.000 1.133 159 R CB 0.817 31.151 30.300 0.057 0.000 1.029 159 R HN 0.495 nan 8.270 nan 0.000 0.488 160 L N 1.799 123.078 121.223 0.094 0.000 2.307 160 L HA 0.263 4.393 4.340 -0.350 0.000 0.284 160 L C -0.033 176.907 176.870 0.117 0.000 1.023 160 L CA -0.828 54.081 54.840 0.115 0.000 0.810 160 L CB 1.461 43.595 42.059 0.125 0.000 1.231 160 L HN 0.634 nan 8.230 nan 0.000 0.423 161 H N 5.149 124.250 119.070 0.053 0.000 2.815 161 H HA 0.050 4.396 4.556 -0.350 0.000 0.350 161 H C -1.789 173.561 175.328 0.037 0.000 1.080 161 H CA -0.581 55.490 56.048 0.039 0.000 1.433 161 H CB 1.199 30.982 29.762 0.033 0.000 1.432 161 H HN 0.313 nan 8.280 nan 0.000 0.592 162 P HA -0.200 nan 4.420 nan 0.000 0.218 162 P C 1.330 178.682 177.300 0.086 0.000 1.146 162 P CA 1.689 64.742 63.100 -0.079 0.000 0.813 162 P CB 0.141 31.732 31.700 -0.181 0.000 0.778 163 T N -2.335 112.411 114.554 0.321 0.000 2.951 163 T HA -0.024 4.116 4.350 -0.350 0.000 0.268 163 T C 1.689 176.454 174.700 0.108 0.000 1.073 163 T CA 1.419 63.657 62.100 0.230 0.000 1.134 163 T CB -0.461 68.551 68.868 0.240 0.000 0.884 163 T HN 0.006 nan 8.240 nan 0.000 0.479 164 S N 0.446 116.216 115.700 0.116 0.000 2.517 164 S HA 0.151 4.411 4.470 -0.350 0.000 0.214 164 S C 1.873 176.470 174.600 -0.005 0.000 0.991 164 S CA -0.137 58.064 58.200 0.003 0.000 0.906 164 S CB 0.047 63.272 63.200 0.041 0.000 0.789 164 S HN 0.552 nan 8.310 nan 0.000 0.513 165 Q N 1.292 121.138 119.800 0.076 0.000 2.061 165 Q HA -0.088 4.042 4.340 -0.350 0.000 0.204 165 Q C -0.808 175.232 176.000 0.066 0.000 0.984 165 Q CA 1.554 57.433 55.803 0.127 0.000 0.846 165 Q CB -1.295 27.501 28.738 0.096 0.000 0.902 165 Q HN 0.387 nan 8.270 nan 0.000 0.421 166 P HA -0.202 nan 4.420 nan 0.000 0.217 166 P C 1.225 178.451 177.300 -0.124 0.000 1.148 166 P CA 0.931 64.035 63.100 0.007 0.000 0.834 166 P CB -0.061 31.680 31.700 0.067 0.000 0.783 167 L N -1.530 119.384 121.223 -0.514 0.000 2.129 167 L HA -0.132 3.998 4.340 -0.350 0.000 0.212 167 L C 1.325 177.694 176.870 -0.835 0.000 1.087 167 L CA 1.909 56.028 54.840 -1.201 0.000 0.757 167 L CB -1.110 40.008 42.059 -1.568 0.000 0.896 167 L HN -0.107 nan 8.230 nan 0.000 0.434 168 F N -0.035 119.868 119.950 -0.078 0.000 2.668 168 F HA 0.482 4.800 4.527 -0.349 0.000 0.297 168 F C 1.197 177.203 175.800 0.343 0.000 1.124 168 F CA -0.246 57.846 58.000 0.154 0.000 1.353 168 F CB -1.174 37.974 39.000 0.248 0.000 0.992 168 F HN 0.021 nan 8.300 nan 0.000 0.524 169 A N 1.166 124.180 122.820 0.323 0.000 2.445 169 A HA 0.503 4.613 4.320 -0.350 0.000 0.242 169 A C -0.395 177.409 177.584 0.366 0.000 1.075 169 A CA 0.068 52.251 52.037 0.243 0.000 0.777 169 A CB -0.120 18.955 19.000 0.125 0.000 1.013 169 A HN 0.385 nan 8.150 nan 0.000 0.493 170 F N -1.276 118.761 119.950 0.144 0.000 2.662 170 F HA 0.694 5.012 4.527 -0.348 0.000 0.312 170 F C -0.543 175.347 175.800 0.150 0.000 1.113 170 F CA -1.110 56.992 58.000 0.170 0.000 0.951 170 F CB 1.181 40.308 39.000 0.213 0.000 1.344 170 F HN 0.554 nan 8.300 nan 0.000 0.462 171 E N 1.778 122.159 120.200 0.302 0.000 2.259 171 E HA 0.122 4.262 4.350 -0.350 0.000 0.281 171 E C -1.774 175.030 176.600 0.339 0.000 1.027 171 E CA -0.612 55.896 56.400 0.180 0.000 0.838 171 E CB 1.213 31.001 29.700 0.147 0.000 1.066 171 E HN 0.664 nan 8.360 nan 0.000 0.401 172 W N 6.376 127.659 121.300 -0.029 0.000 2.647 172 W HA 0.283 4.733 4.660 -0.349 0.000 0.328 172 W C -1.184 175.335 176.519 -0.000 0.000 1.018 172 W CA -0.648 56.714 57.345 0.029 0.000 1.245 172 W CB 1.007 30.453 29.460 -0.022 0.000 1.356 172 W HN 0.599 nan 8.180 nan 0.000 0.443 173 R N 3.656 123.684 120.500 -0.786 0.000 2.803 173 R HA 0.623 4.753 4.340 -0.350 0.000 0.276 173 R C -1.722 174.144 176.300 -0.724 0.000 0.978 173 R CA -0.684 55.078 56.100 -0.564 0.000 0.939 173 R CB 2.360 32.466 30.300 -0.323 0.000 1.179 173 R HN 0.296 nan 8.270 nan 0.000 0.472 174 D N 2.602 122.779 120.400 -0.371 0.000 2.354 174 D HA 0.245 4.676 4.640 -0.350 0.000 0.230 174 D C -2.031 174.197 176.300 -0.121 0.000 1.361 174 D CA -1.884 51.975 54.000 -0.235 0.000 0.992 174 D CB 2.042 42.782 40.800 -0.101 0.000 1.409 174 D HN 0.282 nan 8.370 nan 0.000 0.573 175 P HA -0.286 nan 4.420 nan 0.000 0.227 175 P C 0.294 177.567 177.300 -0.045 0.000 1.141 175 P CA 1.985 65.042 63.100 -0.071 0.000 0.964 175 P CB 0.213 31.877 31.700 -0.060 0.000 0.784 176 E N -0.768 119.415 120.200 -0.030 0.000 4.556 176 E HA 0.121 4.261 4.350 -0.350 0.000 0.530 176 E C 0.422 177.017 176.600 -0.008 0.000 1.427 176 E CA 0.195 56.587 56.400 -0.014 0.000 3.438 176 E CB -0.705 28.994 29.700 -0.002 0.000 1.625 176 E HN -0.101 nan 8.360 nan 0.000 0.559 177 M N 0.142 119.744 119.600 0.003 0.000 2.277 177 M HA 0.541 4.811 4.480 -0.350 0.000 0.350 177 M C 0.591 176.906 176.300 0.025 0.000 1.180 177 M CA 0.287 55.592 55.300 0.008 0.000 1.103 177 M CB 0.601 33.205 32.600 0.007 0.000 1.577 177 M HN 0.873 nan 8.290 nan 0.000 0.459 178 G N 3.125 111.943 108.800 0.028 0.000 2.302 178 G HA2 0.239 3.989 3.960 -0.350 0.000 0.108 178 G HA3 0.239 3.989 3.960 -0.350 0.000 0.108 178 G C -0.676 174.254 174.900 0.050 0.000 0.930 178 G CA -0.547 44.584 45.100 0.052 0.000 1.168 178 G HN 0.528 nan 8.290 nan 0.000 0.398 179 I N 1.653 122.269 120.570 0.076 0.000 2.846 179 I HA 0.428 4.388 4.170 -0.350 0.000 0.307 179 I C 1.587 177.719 176.117 0.024 0.000 1.053 179 I CA -0.206 61.131 61.300 0.062 0.000 1.050 179 I CB 2.432 40.512 38.000 0.133 0.000 1.239 179 I HN 0.484 nan 8.210 nan 0.000 0.439 180 S N 1.892 117.594 115.700 0.004 0.000 2.387 180 S HA 0.220 4.481 4.470 -0.350 0.000 0.221 180 S C 1.017 175.603 174.600 -0.023 0.000 1.041 180 S CA 0.682 58.873 58.200 -0.015 0.000 0.959 180 S CB 0.219 63.410 63.200 -0.017 0.000 0.843 180 S HN 0.899 nan 8.310 nan 0.000 0.488 181 G N 0.377 109.166 108.800 -0.018 0.000 2.861 181 G HA2 0.313 4.063 3.960 -0.350 0.000 0.140 181 G HA3 0.313 4.063 3.960 -0.350 0.000 0.140 181 G C -0.653 174.229 174.900 -0.031 0.000 1.440 181 G CA -0.452 44.635 45.100 -0.022 0.000 0.907 181 G HN 0.398 nan 8.290 nan 0.000 0.686 182 Q N 0.339 120.101 119.800 -0.064 0.000 2.230 182 Q HA 0.725 4.855 4.340 -0.350 0.000 0.248 182 Q C -0.990 174.858 176.000 -0.253 0.000 0.915 182 Q CA -0.105 55.611 55.803 -0.145 0.000 0.900 182 Q CB 2.225 30.912 28.738 -0.086 0.000 1.229 182 Q HN 0.271 nan 8.270 nan 0.000 0.439 183 L N 0.305 121.207 121.223 -0.534 0.000 2.350 183 L HA 0.738 4.868 4.340 -0.350 0.000 0.260 183 L C -0.311 176.152 176.870 -0.679 0.000 1.015 183 L CA -0.676 53.784 54.840 -0.633 0.000 0.821 183 L CB 2.569 44.115 42.059 -0.855 0.000 1.370 183 L HN 0.579 nan 8.230 nan 0.000 0.416 184 T N -0.861 113.417 114.554 -0.459 0.000 2.792 184 T HA 0.503 4.644 4.350 -0.350 0.000 0.303 184 T C -1.957 172.549 174.700 -0.323 0.000 1.310 184 T CA -0.445 61.486 62.100 -0.282 0.000 1.007 184 T CB 0.977 69.835 68.868 -0.016 0.000 1.335 184 T HN 0.379 nan 8.240 nan 0.000 0.504 185 W N 1.282 122.657 121.300 0.125 0.000 2.313 185 W HA 0.440 4.892 4.660 -0.346 0.000 0.328 185 W C 1.546 178.072 176.519 0.011 0.000 1.197 185 W CA -0.240 57.128 57.345 0.037 0.000 1.235 185 W CB 0.628 30.090 29.460 0.005 0.000 1.158 185 W HN 0.756 nan 8.180 nan 0.000 0.578 186 T N -1.766 112.900 114.554 0.186 0.000 3.044 186 T HA 0.338 4.478 4.350 -0.350 0.000 0.260 186 T C 0.452 175.217 174.700 0.108 0.000 1.019 186 T CA -0.331 61.830 62.100 0.102 0.000 0.921 186 T CB 0.077 68.962 68.868 0.028 0.000 1.053 186 T HN 0.196 nan 8.240 nan 0.000 0.533 187 R N 0.419 121.008 120.500 0.149 0.000 2.888 187 R HA 0.529 4.659 4.340 -0.350 0.000 0.266 187 R C -1.053 175.300 176.300 0.089 0.000 1.020 187 R CA -1.437 54.743 56.100 0.134 0.000 0.963 187 R CB 0.891 31.280 30.300 0.148 0.000 1.197 187 R HN 0.159 nan 8.270 nan 0.000 0.481 188 L N 5.156 126.430 121.223 0.085 0.000 2.660 188 L HA 0.077 4.208 4.340 -0.350 0.000 0.272 188 L C -1.960 174.856 176.870 -0.089 0.000 1.194 188 L CA -0.355 54.453 54.840 -0.054 0.000 0.945 188 L CB -0.027 42.059 42.059 0.046 0.000 1.212 188 L HN 0.389 nan 8.230 nan 0.000 0.490 189 P HA 0.150 nan 4.420 nan 0.000 0.280 189 P C -1.204 175.864 177.300 -0.386 0.000 1.272 189 P CA -0.709 62.013 63.100 -0.630 0.000 0.819 189 P CB 0.810 31.743 31.700 -1.279 0.000 1.122 190 Q N -0.565 119.013 119.800 -0.369 0.000 2.306 190 Q HA 0.361 4.491 4.340 -0.350 0.000 0.241 190 Q C 1.360 177.273 176.000 -0.144 0.000 0.948 190 Q CA 0.609 56.322 55.803 -0.149 0.000 0.886 190 Q CB 0.294 28.922 28.738 -0.184 0.000 1.227 190 Q HN 0.934 nan 8.270 nan 0.000 0.457 191 G N 1.412 110.181 108.800 -0.051 0.000 2.253 191 G HA2 -0.308 3.442 3.960 -0.350 0.000 0.251 191 G HA3 -0.308 3.442 3.960 -0.350 0.000 0.251 191 G C -0.188 174.745 174.900 0.055 0.000 0.998 191 G CA 0.116 45.212 45.100 -0.007 0.000 0.621 191 G HN 0.516 nan 8.290 nan 0.000 0.524 192 F N 3.702 123.545 119.950 -0.178 0.000 2.471 192 F HA 0.460 4.779 4.527 -0.347 0.000 0.365 192 F C 1.898 177.614 175.800 -0.141 0.000 1.095 192 F CA -0.677 57.245 58.000 -0.131 0.000 1.174 192 F CB 0.742 39.574 39.000 -0.279 0.000 1.105 192 F HN 0.333 nan 8.300 nan 0.000 0.535 193 K N 2.646 122.816 120.400 -0.384 0.000 2.228 193 K HA -0.237 3.873 4.320 -0.350 0.000 0.205 193 K C 0.545 176.766 176.600 -0.632 0.000 1.045 193 K CA 2.059 58.090 56.287 -0.426 0.000 0.931 193 K CB -0.254 32.087 32.500 -0.264 0.000 0.727 193 K HN 0.464 nan 8.250 nan 0.000 0.458 194 N N 0.263 118.237 118.700 -1.210 0.000 2.270 194 N HA 0.090 4.620 4.740 -0.350 0.000 0.198 194 N C 0.700 175.850 175.510 -0.600 0.000 1.117 194 N CA 0.216 52.769 53.050 -0.830 0.000 0.845 194 N CB 0.646 38.688 38.487 -0.741 0.000 0.980 194 N HN 0.190 nan 8.380 nan 0.000 0.486 195 S N 1.552 116.856 115.700 -0.660 0.000 2.356 195 S HA -0.048 4.213 4.470 -0.350 0.000 0.223 195 S C -0.651 173.546 174.600 -0.672 0.000 1.032 195 S CA 1.134 58.904 58.200 -0.716 0.000 1.005 195 S CB -0.784 61.650 63.200 -1.276 0.000 0.867 195 S HN 0.301 nan 8.310 nan 0.000 0.449 196 P HA -0.060 nan 4.420 nan 0.000 0.214 196 P C 1.505 178.787 177.300 -0.031 0.000 1.163 196 P CA 1.415 64.463 63.100 -0.087 0.000 0.883 196 P CB -0.276 31.375 31.700 -0.081 0.000 0.788 197 T N -0.222 114.265 114.554 -0.111 0.000 2.708 197 T HA -0.106 4.035 4.350 -0.350 0.000 0.266 197 T C 1.765 176.450 174.700 -0.024 0.000 1.037 197 T CA 1.163 63.220 62.100 -0.071 0.000 1.146 197 T CB -1.007 67.796 68.868 -0.109 0.000 0.865 197 T HN 0.043 nan 8.240 nan 0.000 0.435 198 L N -0.239 120.961 121.223 -0.038 0.000 2.141 198 L HA -0.001 4.130 4.340 -0.350 0.000 0.209 198 L C 2.245 179.151 176.870 0.061 0.000 1.094 198 L CA 1.100 55.949 54.840 0.015 0.000 0.763 198 L CB -0.500 41.580 42.059 0.035 0.000 0.908 198 L HN 0.202 nan 8.230 nan 0.000 0.437 199 F N 1.128 121.072 119.950 -0.011 0.000 2.163 199 F HA -0.206 4.110 4.527 -0.351 0.000 0.297 199 F C 2.163 177.990 175.800 0.045 0.000 1.094 199 F CA 1.788 59.835 58.000 0.079 0.000 1.290 199 F CB -0.168 38.961 39.000 0.214 0.000 1.017 199 F HN 0.075 nan 8.300 nan 0.000 0.483 200 D N 0.066 120.502 120.400 0.060 0.000 2.092 200 D HA -0.218 4.213 4.640 -0.350 0.000 0.193 200 D C 2.049 178.346 176.300 -0.004 0.000 0.994 200 D CA 1.980 55.979 54.000 -0.001 0.000 0.828 200 D CB -0.128 40.719 40.800 0.079 0.000 0.963 200 D HN 0.490 nan 8.370 nan 0.000 0.450 201 E N -0.143 120.069 120.200 0.020 0.000 2.110 201 E HA -0.144 3.996 4.350 -0.350 0.000 0.193 201 E C 2.138 178.730 176.600 -0.014 0.000 0.988 201 E CA 0.848 57.271 56.400 0.039 0.000 0.804 201 E CB -0.155 29.555 29.700 0.017 0.000 0.745 201 E HN 0.350 nan 8.360 nan 0.000 0.458 202 A N 1.394 124.153 122.820 -0.102 0.000 1.877 202 A HA -0.159 3.951 4.320 -0.350 0.000 0.216 202 A C 2.182 179.651 177.584 -0.192 0.000 1.186 202 A CA 1.026 52.995 52.037 -0.114 0.000 0.620 202 A CB -0.515 18.421 19.000 -0.108 0.000 0.822 202 A HN 0.213 nan 8.150 nan 0.000 0.443 203 L N -1.023 119.920 121.223 -0.467 0.000 2.093 203 L HA -0.130 4.000 4.340 -0.350 0.000 0.208 203 L C 2.307 178.988 176.870 -0.314 0.000 1.085 203 L CA 1.923 56.428 54.840 -0.558 0.000 0.755 203 L CB -0.722 40.810 42.059 -0.879 0.000 0.904 203 L HN 0.497 nan 8.230 nan 0.000 0.435 204 H N -0.098 118.855 119.070 -0.194 0.000 2.387 204 H HA -0.075 4.270 4.556 -0.352 0.000 0.299 204 H C 2.354 177.648 175.328 -0.056 0.000 1.090 204 H CA 1.697 57.687 56.048 -0.097 0.000 1.332 204 H CB 0.180 29.904 29.762 -0.063 0.000 1.386 204 H HN 0.388 nan 8.280 nan 0.000 0.516 205 R N 0.227 120.767 120.500 0.066 0.000 2.075 205 R HA -0.093 4.037 4.340 -0.350 0.000 0.232 205 R C 1.717 178.043 176.300 0.044 0.000 1.126 205 R CA 1.223 57.353 56.100 0.051 0.000 0.963 205 R CB 0.014 30.336 30.300 0.037 0.000 0.858 205 R HN 0.268 nan 8.270 nan 0.000 0.435 206 D N 0.515 120.928 120.400 0.021 0.000 2.264 206 D HA -0.062 4.368 4.640 -0.350 0.000 0.208 206 D C 1.466 177.788 176.300 0.037 0.000 0.966 206 D CA 0.980 55.010 54.000 0.050 0.000 0.864 206 D CB 0.224 41.095 40.800 0.119 0.000 0.933 206 D HN 0.215 nan 8.370 nan 0.000 0.499 207 L N -0.160 121.063 121.223 -0.000 0.000 2.693 207 L HA 0.290 4.420 4.340 -0.350 0.000 0.235 207 L C 2.129 179.083 176.870 0.140 0.000 1.127 207 L CA -0.133 54.731 54.840 0.040 0.000 0.914 207 L CB 0.201 42.206 42.059 -0.089 0.000 1.193 207 L HN -0.127 nan 8.230 nan 0.000 0.502 208 A N 0.925 123.813 122.820 0.112 0.000 1.892 208 A HA -0.313 3.797 4.320 -0.350 0.000 0.218 208 A C 1.945 179.599 177.584 0.117 0.000 1.188 208 A CA 2.467 54.573 52.037 0.114 0.000 0.631 208 A CB -0.503 18.546 19.000 0.081 0.000 0.822 208 A HN 0.452 nan 8.150 nan 0.000 0.447 209 D N -1.526 118.943 120.400 0.114 0.000 2.097 209 D HA -0.196 4.235 4.640 -0.350 0.000 0.195 209 D C 1.675 178.051 176.300 0.127 0.000 0.989 209 D CA 1.584 55.643 54.000 0.097 0.000 0.827 209 D CB -0.318 40.536 40.800 0.091 0.000 0.966 209 D HN 0.396 nan 8.370 nan 0.000 0.456 210 F N 1.108 121.098 119.950 0.066 0.000 2.161 210 F HA -0.090 4.227 4.527 -0.350 0.000 0.300 210 F C 2.223 178.123 175.800 0.168 0.000 1.089 210 F CA 1.457 59.541 58.000 0.140 0.000 1.282 210 F CB -0.122 38.938 39.000 0.100 0.000 1.010 210 F HN -0.131 nan 8.300 nan 0.000 0.485 211 R N 0.217 120.855 120.500 0.230 0.000 2.115 211 R HA -0.094 4.037 4.340 -0.350 0.000 0.230 211 R C 2.274 178.570 176.300 -0.008 0.000 1.111 211 R CA 1.788 57.959 56.100 0.119 0.000 0.976 211 R CB -0.415 29.980 30.300 0.157 0.000 0.870 211 R HN 0.390 nan 8.270 nan 0.000 0.445 212 I N 0.699 121.260 120.570 -0.016 0.000 2.353 212 I HA -0.212 3.749 4.170 -0.350 0.000 0.248 212 I C 1.776 177.810 176.117 -0.138 0.000 1.119 212 I CA 0.980 62.249 61.300 -0.051 0.000 1.417 212 I CB -0.155 37.829 38.000 -0.026 0.000 1.078 212 I HN 0.122 nan 8.210 nan 0.000 0.421 213 Q N -0.041 119.616 119.800 -0.238 0.000 2.472 213 Q HA 0.009 4.139 4.340 -0.350 0.000 0.208 213 Q C 0.166 175.713 176.000 -0.754 0.000 0.958 213 Q CA 0.912 56.450 55.803 -0.442 0.000 0.932 213 Q CB -0.072 28.377 28.738 -0.482 0.000 1.007 213 Q HN 0.596 nan 8.270 nan 0.000 0.508 214 H N -0.857 118.023 119.070 -0.316 0.000 2.511 214 H HA 0.219 4.566 4.556 -0.349 0.000 0.228 214 H C -1.816 173.414 175.328 -0.163 0.000 1.424 214 H CA -1.673 54.192 56.048 -0.305 0.000 1.321 214 H CB 1.150 30.557 29.762 -0.593 0.000 1.720 214 H HN -0.005 nan 8.280 nan 0.000 0.512 215 P HA -0.158 nan 4.420 nan 0.000 0.218 215 P C 1.314 178.640 177.300 0.043 0.000 1.148 215 P CA 1.253 64.352 63.100 -0.002 0.000 0.822 215 P CB 0.361 32.050 31.700 -0.018 0.000 0.784 216 D N -1.086 119.351 120.400 0.061 0.000 2.269 216 D HA -0.073 4.357 4.640 -0.350 0.000 0.208 216 D C 0.734 177.156 176.300 0.203 0.000 0.963 216 D CA 0.577 54.648 54.000 0.118 0.000 0.864 216 D CB -0.769 40.076 40.800 0.075 0.000 0.936 216 D HN 0.200 nan 8.370 nan 0.000 0.505 217 L N 0.431 121.737 121.223 0.138 0.000 2.379 217 L HA 0.304 4.434 4.340 -0.350 0.000 0.269 217 L C 0.208 177.119 176.870 0.068 0.000 1.084 217 L CA -0.857 54.070 54.840 0.146 0.000 0.802 217 L CB 1.682 43.809 42.059 0.112 0.000 1.175 217 L HN -0.139 nan 8.230 nan 0.000 0.448 218 I N 3.503 124.084 120.570 0.020 0.000 2.362 218 I HA 0.303 4.263 4.170 -0.350 0.000 0.289 218 I C -0.615 175.513 176.117 0.019 0.000 0.994 218 I CA -0.412 60.852 61.300 -0.061 0.000 1.158 218 I CB 1.688 39.556 38.000 -0.220 0.000 1.315 218 I HN 0.312 nan 8.210 nan 0.000 0.451 219 L N 8.343 129.592 121.223 0.044 0.000 2.343 219 L HA 0.563 4.693 4.340 -0.350 0.000 0.278 219 L C -1.367 175.515 176.870 0.020 0.000 0.996 219 L CA -0.393 54.470 54.840 0.038 0.000 0.831 219 L CB 1.403 43.523 42.059 0.102 0.000 1.232 219 L HN 0.269 nan 8.230 nan 0.000 0.413 220 L N 4.680 125.894 121.223 -0.015 0.000 2.317 220 L HA 0.574 4.704 4.340 -0.350 0.000 0.281 220 L C -0.200 176.715 176.870 0.076 0.000 1.024 220 L CA 0.051 54.918 54.840 0.045 0.000 0.810 220 L CB 1.626 43.712 42.059 0.045 0.000 1.240 220 L HN 0.646 nan 8.230 nan 0.000 0.427 221 Q N 2.518 122.384 119.800 0.109 0.000 2.330 221 Q HA 0.372 4.502 4.340 -0.350 0.000 0.269 221 Q C -1.678 174.454 176.000 0.220 0.000 1.022 221 Q CA -0.550 55.290 55.803 0.063 0.000 0.796 221 Q CB 2.544 31.125 28.738 -0.263 0.000 1.271 221 Q HN 0.476 nan 8.270 nan 0.000 0.450 222 Y N 4.312 124.667 120.300 0.093 0.000 2.628 222 Y HA 0.256 4.613 4.550 -0.322 0.000 0.354 222 Y C 0.099 176.045 175.900 0.077 0.000 1.061 222 Y CA -0.365 57.780 58.100 0.074 0.000 1.251 222 Y CB -0.164 38.302 38.460 0.011 0.000 1.098 222 Y HN 0.647 nan 8.280 nan 0.000 0.626 223 V N 0.860 120.703 119.914 -0.119 0.000 0.688 223 V HA -0.519 3.391 4.120 -0.350 0.000 0.092 223 V C 1.253 177.466 176.094 0.198 0.000 0.827 223 V CA 2.130 64.464 62.300 0.056 0.000 3.108 223 V CB -1.065 30.667 31.823 -0.151 0.000 0.219 223 V HN 0.741 nan 8.190 nan 0.000 0.146 224 D N 0.866 121.252 120.400 -0.023 0.000 2.349 224 D HA 0.131 4.561 4.640 -0.350 0.000 0.214 224 D C 0.070 176.379 176.300 0.015 0.000 1.063 224 D CA 0.473 54.431 54.000 -0.069 0.000 0.847 224 D CB -0.289 40.288 40.800 -0.371 0.000 0.933 224 D HN 0.702 nan 8.370 nan 0.000 0.513 225 D N 1.077 121.539 120.400 0.102 0.000 2.329 225 D HA 0.310 4.740 4.640 -0.350 0.000 0.232 225 D C 0.036 176.529 176.300 0.322 0.000 1.088 225 D CA -0.291 53.828 54.000 0.199 0.000 0.835 225 D CB 1.813 42.719 40.800 0.176 0.000 1.078 225 D HN 0.148 nan 8.370 nan 0.000 0.495 226 L N 1.909 123.268 121.223 0.226 0.000 2.346 226 L HA 0.574 4.704 4.340 -0.350 0.000 0.274 226 L C -0.565 176.227 176.870 -0.131 0.000 1.007 226 L CA -1.196 53.692 54.840 0.080 0.000 0.818 226 L CB 1.923 43.952 42.059 -0.049 0.000 1.284 226 L HN 0.097 nan 8.230 nan 0.000 0.424 227 L N 3.446 124.458 121.223 -0.353 0.000 2.406 227 L HA 0.582 4.712 4.340 -0.350 0.000 0.272 227 L C -1.380 175.343 176.870 -0.244 0.000 0.980 227 L CA -0.340 54.160 54.840 -0.568 0.000 0.831 227 L CB 1.738 43.063 42.059 -1.223 0.000 1.253 227 L HN 0.480 nan 8.230 nan 0.000 0.406 228 L N 5.167 126.314 121.223 -0.128 0.000 2.295 228 L HA 0.916 5.046 4.340 -0.350 0.000 0.285 228 L C -0.441 176.477 176.870 0.079 0.000 1.035 228 L CA -0.035 54.796 54.840 -0.016 0.000 0.806 228 L CB 1.491 43.544 42.059 -0.009 0.000 1.214 228 L HN 0.791 nan 8.230 nan 0.000 0.426 229 A N 4.283 127.176 122.820 0.121 0.000 2.343 229 A HA 0.961 5.071 4.320 -0.350 0.000 0.316 229 A C -0.895 176.844 177.584 0.258 0.000 1.104 229 A CA -0.029 52.138 52.037 0.215 0.000 0.768 229 A CB 1.305 20.445 19.000 0.233 0.000 1.213 229 A HN 1.016 nan 8.150 nan 0.000 0.456 230 A N 1.253 124.208 122.820 0.225 0.000 2.469 230 A HA 0.697 4.807 4.320 -0.350 0.000 0.299 230 A C 0.770 178.372 177.584 0.030 0.000 1.098 230 A CA 0.056 52.203 52.037 0.184 0.000 0.737 230 A CB 0.679 19.737 19.000 0.097 0.000 1.312 230 A HN 0.731 nan 8.150 nan 0.000 0.414 231 T N 0.790 115.234 114.554 -0.183 0.000 2.777 231 T HA 0.035 4.175 4.350 -0.350 0.000 0.266 231 T C 1.153 175.789 174.700 -0.106 0.000 1.040 231 T CA 1.901 63.847 62.100 -0.256 0.000 1.141 231 T CB -0.247 68.435 68.868 -0.309 0.000 0.868 231 T HN 1.110 nan 8.240 nan 0.000 0.444 232 S N -0.350 115.206 115.700 -0.240 0.000 2.810 232 S HA 0.458 4.718 4.470 -0.350 0.000 0.315 232 S C 0.786 174.753 174.600 -1.054 0.000 1.138 232 S CA -0.844 57.007 58.200 -0.583 0.000 0.889 232 S CB 2.097 65.063 63.200 -0.389 0.000 1.236 232 S HN 0.236 nan 8.310 nan 0.000 0.548 233 E N -0.630 118.607 120.200 -1.605 0.000 2.107 233 E HA -0.085 4.055 4.350 -0.350 0.000 0.191 233 E C 1.746 178.033 176.600 -0.523 0.000 0.982 233 E CA 0.719 56.229 56.400 -1.484 0.000 0.809 233 E CB -0.164 28.511 29.700 -1.708 0.000 0.756 233 E HN 0.548 nan 8.360 nan 0.000 0.459 234 L N 2.307 123.298 121.223 -0.386 0.000 1.973 234 L HA -0.179 3.951 4.340 -0.350 0.000 0.208 234 L C 1.674 178.494 176.870 -0.083 0.000 1.073 234 L CA 2.540 57.280 54.840 -0.168 0.000 0.746 234 L CB -0.635 41.340 42.059 -0.140 0.000 0.891 234 L HN 0.212 nan 8.230 nan 0.000 0.433 235 D N -1.628 118.712 120.400 -0.100 0.000 2.384 235 D HA -0.205 4.225 4.640 -0.350 0.000 0.222 235 D C 2.114 178.418 176.300 0.007 0.000 0.976 235 D CA 1.050 55.032 54.000 -0.030 0.000 0.915 235 D CB -1.349 39.430 40.800 -0.036 0.000 0.896 235 D HN 0.428 nan 8.370 nan 0.000 0.523 236 C N -0.515 118.779 119.300 -0.009 0.000 2.504 236 C HA 0.130 4.380 4.460 -0.350 0.000 0.279 236 C C 2.395 177.463 174.990 0.129 0.000 1.358 236 C CA 0.256 59.312 59.018 0.063 0.000 1.747 236 C CB -0.751 27.048 27.740 0.098 0.000 2.037 236 C HN 0.282 nan 8.230 nan 0.000 0.503 237 Q N -0.066 119.837 119.800 0.171 0.000 2.096 237 Q HA -0.141 3.989 4.340 -0.350 0.000 0.197 237 Q C 2.294 178.520 176.000 0.376 0.000 0.964 237 Q CA 1.429 57.480 55.803 0.413 0.000 0.838 237 Q CB -0.102 28.850 28.738 0.357 0.000 0.906 237 Q HN 0.734 nan 8.270 nan 0.000 0.444 238 Q N -0.450 119.461 119.800 0.185 0.000 2.123 238 Q HA -0.062 4.068 4.340 -0.350 0.000 0.199 238 Q C 2.084 178.157 176.000 0.122 0.000 0.966 238 Q CA 1.133 57.021 55.803 0.141 0.000 0.845 238 Q CB -0.096 28.694 28.738 0.086 0.000 0.907 238 Q HN 0.416 nan 8.270 nan 0.000 0.439 239 G N 0.420 109.271 108.800 0.085 0.000 2.394 239 G HA2 -0.207 3.543 3.960 -0.350 0.000 0.215 239 G HA3 -0.207 3.543 3.960 -0.350 0.000 0.215 239 G C 1.405 176.345 174.900 0.068 0.000 1.165 239 G CA 1.161 46.265 45.100 0.007 0.000 0.784 239 G HN 0.227 nan 8.290 nan 0.000 0.535 240 T N 0.763 115.386 114.554 0.115 0.000 2.746 240 T HA -0.088 4.052 4.350 -0.350 0.000 0.267 240 T C 2.485 177.235 174.700 0.084 0.000 1.039 240 T CA 1.099 63.244 62.100 0.075 0.000 1.142 240 T CB -0.138 68.745 68.868 0.025 0.000 0.866 240 T HN 0.244 nan 8.240 nan 0.000 0.444 241 R N 0.967 121.613 120.500 0.244 0.000 2.073 241 R HA -0.012 4.119 4.340 -0.350 0.000 0.234 241 R C 2.852 179.033 176.300 -0.198 0.000 1.134 241 R CA 1.376 57.474 56.100 -0.003 0.000 0.952 241 R CB -0.554 29.922 30.300 0.292 0.000 0.850 241 R HN 0.376 nan 8.270 nan 0.000 0.433 242 A N 1.374 124.207 122.820 0.022 0.000 1.877 242 A HA -0.168 3.942 4.320 -0.350 0.000 0.216 242 A C 2.121 179.750 177.584 0.075 0.000 1.186 242 A CA 1.167 53.273 52.037 0.115 0.000 0.620 242 A CB -0.502 18.593 19.000 0.159 0.000 0.822 242 A HN 0.242 nan 8.150 nan 0.000 0.443 243 L N -1.056 120.127 121.223 -0.066 0.000 2.093 243 L HA -0.077 4.053 4.340 -0.350 0.000 0.208 243 L C 2.131 178.761 176.870 -0.401 0.000 1.085 243 L CA 1.491 56.041 54.840 -0.482 0.000 0.755 243 L CB -0.523 41.185 42.059 -0.585 0.000 0.904 243 L HN 0.253 nan 8.230 nan 0.000 0.435 244 L N -0.608 120.355 121.223 -0.434 0.000 2.017 244 L HA -0.199 3.931 4.340 -0.350 0.000 0.208 244 L C 2.646 179.244 176.870 -0.453 0.000 1.073 244 L CA 1.880 56.372 54.840 -0.580 0.000 0.745 244 L CB -1.189 40.322 42.059 -0.913 0.000 0.894 244 L HN 0.459 nan 8.230 nan 0.000 0.432 245 Q N -1.004 118.561 119.800 -0.393 0.000 2.020 245 Q HA -0.173 3.957 4.340 -0.350 0.000 0.202 245 Q C 2.125 178.106 176.000 -0.032 0.000 0.982 245 Q CA 2.637 58.391 55.803 -0.080 0.000 0.838 245 Q CB -0.502 28.279 28.738 0.072 0.000 0.899 245 Q HN 0.445 nan 8.270 nan 0.000 0.423 246 T N 0.995 115.528 114.554 -0.036 0.000 2.652 246 T HA -0.124 4.016 4.350 -0.350 0.000 0.267 246 T C 1.757 176.442 174.700 -0.025 0.000 1.039 246 T CA 1.496 63.599 62.100 0.004 0.000 1.153 246 T CB -0.393 68.494 68.868 0.032 0.000 0.863 246 T HN 0.231 nan 8.240 nan 0.000 0.428 247 L N 0.576 121.733 121.223 -0.110 0.000 2.013 247 L HA -0.098 4.033 4.340 -0.350 0.000 0.212 247 L C 2.991 179.884 176.870 0.037 0.000 1.073 247 L CA 1.533 56.357 54.840 -0.028 0.000 0.753 247 L CB -0.985 40.990 42.059 -0.139 0.000 0.890 247 L HN 0.383 nan 8.230 nan 0.000 0.432 248 G N -0.598 108.172 108.800 -0.049 0.000 2.422 248 G HA2 -0.258 3.492 3.960 -0.350 0.000 0.218 248 G HA3 -0.258 3.492 3.960 -0.350 0.000 0.218 248 G C 1.327 176.231 174.900 0.008 0.000 1.146 248 G CA 0.999 46.084 45.100 -0.026 0.000 0.769 248 G HN 0.467 nan 8.290 nan 0.000 0.547 249 N N -0.017 118.697 118.700 0.022 0.000 2.188 249 N HA 0.023 4.553 4.740 -0.350 0.000 0.184 249 N C 2.034 177.555 175.510 0.018 0.000 1.018 249 N CA 0.375 53.443 53.050 0.029 0.000 0.858 249 N CB -0.138 38.376 38.487 0.046 0.000 0.989 249 N HN 0.223 nan 8.380 nan 0.000 0.426 250 L N -0.328 120.919 121.223 0.041 0.000 2.465 250 L HA 0.051 4.181 4.340 -0.350 0.000 0.224 250 L C 1.288 178.056 176.870 -0.169 0.000 1.145 250 L CA 0.510 55.364 54.840 0.023 0.000 0.834 250 L CB -0.220 41.964 42.059 0.208 0.000 0.944 250 L HN 0.342 nan 8.230 nan 0.000 0.451 251 G N -1.731 106.981 108.800 -0.147 0.000 2.148 251 G HA2 -0.260 3.491 3.960 -0.350 0.000 0.203 251 G HA3 -0.260 3.491 3.960 -0.350 0.000 0.203 251 G C -0.115 174.601 174.900 -0.307 0.000 0.993 251 G CA -0.539 44.422 45.100 -0.232 0.000 0.661 251 G HN 0.199 nan 8.290 nan 0.000 0.518 252 Y N 0.213 120.524 120.300 0.019 0.000 2.432 252 Y HA 0.850 5.192 4.550 -0.348 0.000 0.322 252 Y C 0.977 176.875 175.900 -0.004 0.000 1.246 252 Y CA -0.815 57.307 58.100 0.036 0.000 1.268 252 Y CB 0.911 39.392 38.460 0.035 0.000 1.276 252 Y HN 0.006 nan 8.280 nan 0.000 0.499 253 R N 0.950 121.555 120.500 0.176 0.000 2.538 253 R HA 0.682 4.812 4.340 -0.350 0.000 0.292 253 R C -1.220 175.125 176.300 0.074 0.000 1.008 253 R CA -1.077 55.073 56.100 0.084 0.000 0.896 253 R CB 1.752 32.109 30.300 0.094 0.000 1.187 253 R HN 0.763 nan 8.270 nan 0.000 0.440 254 A N 1.428 124.265 122.820 0.028 0.000 2.303 254 A HA 0.431 4.541 4.320 -0.350 0.000 0.317 254 A C 0.055 177.838 177.584 0.332 0.000 1.149 254 A CA -0.402 51.693 52.037 0.096 0.000 0.822 254 A CB 1.192 20.159 19.000 -0.055 0.000 1.131 254 A HN 0.548 nan 8.150 nan 0.000 0.493 255 S N 1.363 117.228 115.700 0.275 0.000 2.422 255 S HA 0.384 4.644 4.470 -0.350 0.000 0.283 255 S C 1.285 176.048 174.600 0.271 0.000 1.163 255 S CA -0.070 58.275 58.200 0.241 0.000 1.054 255 S CB 0.313 63.576 63.200 0.105 0.000 0.967 255 S HN 1.254 nan 8.310 nan 0.000 0.499 256 A N 5.684 128.607 122.820 0.171 0.000 1.933 256 A HA -0.061 4.049 4.320 -0.350 0.000 0.218 256 A C 2.055 179.494 177.584 -0.241 0.000 1.175 256 A CA 1.853 53.659 52.037 -0.386 0.000 0.628 256 A CB -0.625 18.020 19.000 -0.592 0.000 0.814 256 A HN 0.807 nan 8.150 nan 0.000 0.444 257 K N 0.512 120.853 120.400 -0.099 0.000 2.020 257 K HA -0.168 3.943 4.320 -0.350 0.000 0.212 257 K C 1.742 178.309 176.600 -0.056 0.000 1.050 257 K CA 2.329 58.574 56.287 -0.072 0.000 0.929 257 K CB -0.294 32.188 32.500 -0.031 0.000 0.714 257 K HN 0.480 nan 8.250 nan 0.000 0.443 258 K N 0.165 120.553 120.400 -0.020 0.000 2.305 258 K HA 0.196 4.306 4.320 -0.350 0.000 0.199 258 K C 0.369 176.967 176.600 -0.003 0.000 1.047 258 K CA 0.355 56.637 56.287 -0.008 0.000 0.976 258 K CB 0.003 32.509 32.500 0.009 0.000 0.765 258 K HN 0.245 nan 8.250 nan 0.000 0.474 259 A N 2.376 125.199 122.820 0.006 0.000 2.598 259 A HA -0.137 3.973 4.320 -0.350 0.000 0.239 259 A C -0.337 177.225 177.584 -0.036 0.000 1.032 259 A CA 0.685 52.736 52.037 0.023 0.000 0.760 259 A CB -0.065 18.957 19.000 0.036 0.000 0.946 259 A HN 0.295 nan 8.150 nan 0.000 0.512 260 Q N 1.924 121.707 119.800 -0.028 0.000 2.456 260 Q HA 0.467 4.597 4.340 -0.350 0.000 0.252 260 Q C -0.981 174.969 176.000 -0.084 0.000 1.042 260 Q CA -0.008 55.767 55.803 -0.048 0.000 0.766 260 Q CB 1.347 30.075 28.738 -0.017 0.000 1.196 260 Q HN 0.740 nan 8.270 nan 0.000 0.504 261 I N 0.769 121.243 120.570 -0.161 0.000 2.385 261 I HA 0.188 4.148 4.170 -0.350 0.000 0.294 261 I C 0.241 176.261 176.117 -0.162 0.000 0.988 261 I CA -0.886 60.245 61.300 -0.281 0.000 1.265 261 I CB 1.456 39.059 38.000 -0.661 0.000 1.388 261 I HN 0.691 nan 8.210 nan 0.000 0.480 262 C N 5.195 124.445 119.300 -0.083 0.000 2.458 262 C HA -0.163 4.088 4.460 -0.350 0.000 0.216 262 C C 0.293 175.377 174.990 0.155 0.000 1.258 262 C CA 0.287 59.379 59.018 0.123 0.000 2.670 262 C CB -2.514 25.338 27.740 0.187 0.000 1.632 262 C HN 0.654 nan 8.230 nan 0.000 0.338 263 Q N 1.464 121.301 119.800 0.061 0.000 2.423 263 Q HA 0.411 4.541 4.340 -0.350 0.000 0.278 263 Q C 0.598 176.468 176.000 -0.216 0.000 1.097 263 Q CA -0.700 55.069 55.803 -0.057 0.000 0.809 263 Q CB 1.597 30.326 28.738 -0.015 0.000 1.391 263 Q HN 0.623 nan 8.270 nan 0.000 0.428 264 K N -0.076 120.083 120.400 -0.401 0.000 2.374 264 K HA 0.124 4.235 4.320 -0.350 0.000 0.196 264 K C 0.105 176.651 176.600 -0.091 0.000 1.023 264 K CA 0.148 56.139 56.287 -0.494 0.000 1.103 264 K CB 1.045 33.118 32.500 -0.711 0.000 0.848 264 K HN 0.537 nan 8.250 nan 0.000 0.528 265 Q N 1.278 121.068 119.800 -0.017 0.000 2.263 265 Q HA 0.362 4.493 4.340 -0.350 0.000 0.266 265 Q C -1.529 174.486 176.000 0.025 0.000 1.002 265 Q CA -0.615 55.201 55.803 0.022 0.000 0.790 265 Q CB 2.084 30.805 28.738 -0.027 0.000 1.272 265 Q HN 0.100 nan 8.270 nan 0.000 0.435 266 V N -0.106 119.814 119.914 0.010 0.000 3.188 266 V HA 0.662 4.572 4.120 -0.350 0.000 0.305 266 V C -1.447 174.639 176.094 -0.013 0.000 1.232 266 V CA -1.211 61.084 62.300 -0.008 0.000 1.043 266 V CB 2.125 33.942 31.823 -0.011 0.000 1.068 266 V HN 0.679 nan 8.190 nan 0.000 0.439 267 K N 1.819 122.228 120.400 0.016 0.000 2.234 267 K HA 0.662 4.772 4.320 -0.350 0.000 0.277 267 K C -1.746 174.923 176.600 0.116 0.000 1.038 267 K CA -0.412 55.897 56.287 0.038 0.000 0.888 267 K CB 1.507 34.016 32.500 0.014 0.000 1.091 267 K HN 0.779 nan 8.250 nan 0.000 0.467 268 Y N 3.276 123.546 120.300 -0.050 0.000 2.362 268 Y HA 0.175 4.526 4.550 -0.331 0.000 0.326 268 Y C -0.139 175.763 175.900 0.002 0.000 1.083 268 Y CA -1.217 56.852 58.100 -0.052 0.000 1.073 268 Y CB 0.816 39.207 38.460 -0.115 0.000 1.211 268 Y HN 0.648 nan 8.280 nan 0.000 0.433 269 L N 6.418 127.347 121.223 -0.490 0.000 3.678 269 L HA -0.350 3.780 4.340 -0.350 0.000 0.425 269 L C 1.116 177.875 176.870 -0.185 0.000 1.240 269 L CA 1.270 55.844 54.840 -0.443 0.000 0.876 269 L CB -1.711 39.924 42.059 -0.706 0.000 1.766 269 L HN 1.214 nan 8.230 nan 0.000 0.917 270 G N -2.646 106.059 108.800 -0.158 0.000 2.253 270 G HA2 -0.337 3.413 3.960 -0.350 0.000 0.251 270 G HA3 -0.337 3.413 3.960 -0.350 0.000 0.251 270 G C 0.039 174.787 174.900 -0.253 0.000 0.998 270 G CA 0.400 45.365 45.100 -0.225 0.000 0.621 270 G HN 0.407 nan 8.290 nan 0.000 0.524 271 Y N -0.780 119.448 120.300 -0.119 0.000 2.432 271 Y HA 0.733 5.254 4.550 -0.048 0.000 0.322 271 Y C 0.381 176.238 175.900 -0.073 0.000 1.246 271 Y CA -1.083 56.962 58.100 -0.091 0.000 1.268 271 Y CB 1.320 39.719 38.460 -0.101 0.000 1.276 271 Y HN 0.216 nan 8.280 nan 0.000 0.499 272 L N 2.488 123.778 121.223 0.112 0.000 2.316 272 L HA 0.498 4.628 4.340 -0.350 0.000 0.280 272 L C -1.748 175.126 176.870 0.007 0.000 1.006 272 L CA -0.562 54.297 54.840 0.033 0.000 0.836 272 L CB 0.375 42.440 42.059 0.011 0.000 1.221 272 L HN 0.414 nan 8.230 nan 0.000 0.418 273 L N 5.800 126.982 121.223 -0.067 0.000 2.281 273 L HA 0.585 4.715 4.340 -0.350 0.000 0.285 273 L C -0.104 176.738 176.870 -0.047 0.000 1.074 273 L CA 0.255 55.000 54.840 -0.158 0.000 0.817 273 L CB 0.772 42.533 42.059 -0.497 0.000 1.168 273 L HN 0.612 nan 8.230 nan 0.000 0.434 274 K N 2.249 122.657 120.400 0.012 0.000 2.583 274 K HA 0.236 4.346 4.320 -0.350 0.000 0.260 274 K C -0.457 176.166 176.600 0.038 0.000 0.931 274 K CA -0.470 55.846 56.287 0.049 0.000 0.849 274 K CB 1.090 33.595 32.500 0.008 0.000 1.347 274 K HN 0.609 nan 8.250 nan 0.000 0.425 275 E N 1.254 121.474 120.200 0.032 0.000 3.065 275 E HA -0.285 3.855 4.350 -0.350 0.000 0.277 275 E C 0.462 177.082 176.600 0.034 0.000 1.008 275 E CA 0.891 57.301 56.400 0.015 0.000 0.864 275 E CB -1.345 28.357 29.700 0.003 0.000 1.439 275 E HN 1.124 nan 8.360 nan 0.000 0.445 276 G N -0.304 108.541 108.800 0.074 0.000 2.148 276 G HA2 -0.344 3.406 3.960 -0.350 0.000 0.254 276 G HA3 -0.344 3.406 3.960 -0.350 0.000 0.254 276 G C 0.092 174.994 174.900 0.003 0.000 0.981 276 G CA 0.620 45.758 45.100 0.063 0.000 0.670 276 G HN 0.189 nan 8.290 nan 0.000 0.528 277 Q N 0.232 120.029 119.800 -0.004 0.000 2.259 277 Q HA 0.648 4.778 4.340 -0.350 0.000 0.249 277 Q C 1.157 177.132 176.000 -0.043 0.000 0.914 277 Q CA -0.118 55.674 55.803 -0.018 0.000 0.904 277 Q CB 1.027 29.765 28.738 0.000 0.000 1.213 277 Q HN 0.649 nan 8.270 nan 0.000 0.428 278 R N 0.000 120.469 120.500 -0.052 0.000 2.786 278 R HA 0.000 4.130 4.340 -0.350 0.000 0.208 278 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 278 R CB 0.000 30.371 30.300 0.119 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535