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 1uzi_1_B DATA FIRST_RESID 41 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSLMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTAINP K 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.284 177.584 -0.501 0.000 1.274 41 A CA 0.000 51.831 52.037 -0.343 0.000 0.836 41 A CB 0.000 18.704 19.000 -0.493 0.000 0.831 42 Y N 2.181 122.491 120.300 0.017 0.000 2.713 42 Y HA 0.390 4.939 4.550 -0.000 0.000 0.269 42 Y C 1.080 176.994 175.900 0.024 0.000 1.106 42 Y CA -0.323 57.786 58.100 0.015 0.000 1.174 42 Y CB 0.336 38.804 38.460 0.012 0.000 1.186 42 Y HN 0.324 nan 8.280 nan 0.000 0.555 43 S N -0.333 115.433 115.700 0.109 0.000 2.603 43 S HA 0.272 4.742 4.470 -0.000 0.000 0.268 43 S C 0.147 174.805 174.600 0.097 0.000 1.317 43 S CA -0.836 57.430 58.200 0.110 0.000 1.012 43 S CB 1.145 64.398 63.200 0.088 0.000 0.926 43 S HN 0.252 nan 8.310 nan 0.000 0.539 44 N N 0.673 119.446 118.700 0.121 0.000 2.463 44 N HA 0.358 5.098 4.740 -0.000 0.000 0.270 44 N C -0.670 174.845 175.510 0.009 0.000 1.205 44 N CA -0.172 52.897 53.050 0.031 0.000 0.974 44 N CB 0.995 39.479 38.487 -0.006 0.000 1.197 44 N HN 0.667 nan 8.380 nan 0.000 0.504 45 T N 1.716 116.185 114.554 -0.142 0.000 2.749 45 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 45 T C -0.681 173.830 174.700 -0.315 0.000 0.970 45 T CA -0.151 61.880 62.100 -0.116 0.000 0.980 45 T CB -0.120 68.689 68.868 -0.099 0.000 0.924 45 T HN 0.181 nan 8.240 nan 0.000 0.456 46 Y N 2.462 122.738 120.300 -0.040 0.000 2.331 46 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 46 Y C 0.733 176.573 175.900 -0.100 0.000 0.992 46 Y CA -1.140 56.925 58.100 -0.058 0.000 1.121 46 Y CB 1.064 39.495 38.460 -0.048 0.000 1.184 46 Y HN 0.375 nan 8.280 nan 0.000 0.469 47 Q N 2.557 122.313 119.800 -0.074 0.000 2.352 47 Q HA 0.119 4.459 4.340 -0.000 0.000 0.260 47 Q C -0.481 175.397 176.000 -0.204 0.000 0.976 47 Q CA -0.054 55.620 55.803 -0.216 0.000 0.881 47 Q CB 1.296 29.782 28.738 -0.420 0.000 1.235 47 Q HN 0.718 nan 8.270 nan 0.000 0.419 48 E N 1.992 122.078 120.200 -0.189 0.000 2.176 48 E HA 0.303 4.653 4.350 -0.000 0.000 0.267 48 E C -1.064 175.436 176.600 -0.168 0.000 0.893 48 E CA -0.547 55.824 56.400 -0.048 0.000 0.761 48 E CB 0.806 30.572 29.700 0.110 0.000 1.133 48 E HN 0.300 nan 8.360 nan 0.000 0.409 49 F N 1.998 121.955 119.950 0.011 0.000 2.495 49 F HA 0.078 4.604 4.527 -0.000 0.000 0.365 49 F C 1.744 177.534 175.800 -0.017 0.000 1.090 49 F CA 0.419 58.392 58.000 -0.044 0.000 1.235 49 F CB 1.315 40.276 39.000 -0.066 0.000 1.119 49 F HN 0.509 nan 8.300 nan 0.000 0.562 50 T N -2.197 112.434 114.554 0.130 0.000 3.004 50 T HA 0.145 4.494 4.350 -0.000 0.000 0.266 50 T C 0.170 174.907 174.700 0.061 0.000 0.986 50 T CA -0.256 61.883 62.100 0.065 0.000 0.902 50 T CB -0.127 68.754 68.868 0.021 0.000 1.118 50 T HN 0.355 nan 8.240 nan 0.000 0.522 51 N N 0.943 119.703 118.700 0.100 0.000 2.696 51 N HA 0.371 5.111 4.740 -0.000 0.000 0.246 51 N C 0.673 176.223 175.510 0.067 0.000 1.057 51 N CA -0.726 52.367 53.050 0.071 0.000 0.867 51 N CB 0.701 39.232 38.487 0.074 0.000 1.141 51 N HN 0.153 nan 8.380 nan 0.000 0.517 52 I N 2.829 123.420 120.570 0.034 0.000 2.121 52 I HA -0.427 3.743 4.170 -0.000 0.000 0.243 52 I C 2.079 178.204 176.117 0.014 0.000 1.047 52 I CA 2.881 64.189 61.300 0.013 0.000 1.308 52 I CB -0.160 37.840 38.000 -0.001 0.000 1.015 52 I HN 0.677 nan 8.210 nan 0.000 0.410 53 D N -1.407 119.005 120.400 0.021 0.000 2.149 53 D HA -0.242 4.397 4.640 -0.000 0.000 0.198 53 D C 2.029 178.348 176.300 0.032 0.000 0.990 53 D CA 1.549 55.562 54.000 0.022 0.000 0.839 53 D CB -0.430 40.383 40.800 0.022 0.000 0.948 53 D HN 0.453 nan 8.370 nan 0.000 0.460 54 Q N -0.852 118.980 119.800 0.054 0.000 2.163 54 Q HA 0.195 4.535 4.340 -0.000 0.000 0.198 54 Q C 2.848 178.894 176.000 0.076 0.000 0.954 54 Q CA 1.068 56.927 55.803 0.092 0.000 0.851 54 Q CB -0.165 28.650 28.738 0.129 0.000 0.928 54 Q HN 0.577 nan 8.270 nan 0.000 0.459 55 A N 1.415 124.220 122.820 -0.025 0.000 1.884 55 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 55 A C 2.383 179.810 177.584 -0.261 0.000 1.197 55 A CA 2.393 54.192 52.037 -0.397 0.000 0.637 55 A CB -0.553 18.250 19.000 -0.329 0.000 0.827 55 A HN 0.291 nan 8.150 nan 0.000 0.450 56 K N -0.543 119.806 120.400 -0.084 0.000 2.032 56 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 56 K C 2.494 179.054 176.600 -0.068 0.000 1.048 56 K CA 1.368 57.641 56.287 -0.023 0.000 0.927 56 K CB -1.519 31.012 32.500 0.052 0.000 0.712 56 K HN 0.799 nan 8.250 nan 0.000 0.441 57 A N -0.029 122.784 122.820 -0.012 0.000 1.908 57 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 57 A C 2.063 179.641 177.584 -0.011 0.000 1.181 57 A CA 1.809 53.849 52.037 0.005 0.000 0.627 57 A CB -1.002 18.026 19.000 0.047 0.000 0.818 57 A HN 0.744 nan 8.150 nan 0.000 0.445 58 W N 0.536 121.726 121.300 -0.184 0.000 2.381 58 W HA 0.016 4.676 4.660 -0.000 0.000 0.301 58 W C 2.214 178.536 176.519 -0.329 0.000 1.205 58 W CA 1.839 59.085 57.345 -0.165 0.000 1.285 58 W CB -0.493 28.925 29.460 -0.070 0.000 1.133 58 W HN 0.260 nan 8.180 nan 0.000 0.521 59 G N 0.399 108.978 108.800 -0.369 0.000 2.446 59 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.217 59 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.217 59 G C 1.223 175.675 174.900 -0.746 0.000 1.168 59 G CA 1.411 45.768 45.100 -1.239 0.000 0.771 59 G HN 0.457 nan 8.290 nan 0.000 0.551 60 N N 0.962 119.455 118.700 -0.345 0.000 2.149 60 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 60 N C 2.502 177.929 175.510 -0.139 0.000 1.019 60 N CA 0.870 53.889 53.050 -0.052 0.000 0.857 60 N CB -0.170 38.328 38.487 0.018 0.000 0.997 60 N HN 0.374 nan 8.380 nan 0.000 0.426 61 A N 1.144 123.816 122.820 -0.245 0.000 1.902 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 61 A C 2.135 179.494 177.584 -0.376 0.000 1.181 61 A CA 1.141 53.019 52.037 -0.266 0.000 0.623 61 A CB -0.246 18.606 19.000 -0.246 0.000 0.818 61 A HN 0.159 nan 8.150 nan 0.000 0.443 62 Q N -1.214 118.256 119.800 -0.550 0.000 2.050 62 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 62 Q C 1.968 177.485 176.000 -0.805 0.000 0.980 62 Q CA 1.920 57.388 55.803 -0.559 0.000 0.840 62 Q CB -1.035 27.349 28.738 -0.591 0.000 0.898 62 Q HN 0.830 nan 8.270 nan 0.000 0.424 63 Y N 1.969 121.714 120.300 -0.924 0.000 2.165 63 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 63 Y C 2.453 177.929 175.900 -0.707 0.000 1.155 63 Y CA 2.882 60.288 58.100 -1.157 0.000 1.164 63 Y CB -0.577 37.670 38.460 -0.355 0.000 0.978 63 Y HN 0.164 nan 8.280 nan 0.000 0.513 64 K N 0.893 120.948 120.400 -0.574 0.000 2.209 64 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 64 K C 1.916 178.279 176.600 -0.394 0.000 1.048 64 K CA 1.993 58.007 56.287 -0.455 0.000 0.940 64 K CB -0.738 31.620 32.500 -0.238 0.000 0.729 64 K HN 0.608 nan 8.250 nan 0.000 0.451 65 K N -1.053 119.120 120.400 -0.379 0.000 2.393 65 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 65 K C 1.527 178.088 176.600 -0.066 0.000 1.026 65 K CA 0.187 56.355 56.287 -0.198 0.000 1.064 65 K CB 0.133 32.552 32.500 -0.135 0.000 0.833 65 K HN 0.388 nan 8.250 nan 0.000 0.521 66 Y N 0.963 121.156 120.300 -0.178 0.000 2.181 66 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 66 Y C 1.833 177.659 175.900 -0.123 0.000 1.146 66 Y CA 0.882 58.905 58.100 -0.128 0.000 1.164 66 Y CB -1.013 37.382 38.460 -0.108 0.000 0.982 66 Y HN 0.262 nan 8.280 nan 0.000 0.515 67 G N 0.663 109.458 108.800 -0.009 0.000 2.295 67 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.287 67 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.287 67 G C -0.041 174.855 174.900 -0.006 0.000 1.055 67 G CA 0.167 45.246 45.100 -0.033 0.000 0.922 67 G HN 0.290 nan 8.290 nan 0.000 0.503 68 L N 0.912 122.144 121.223 0.015 0.000 2.485 68 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 68 L C 1.644 178.519 176.870 0.008 0.000 1.207 68 L CA 0.261 55.113 54.840 0.021 0.000 0.855 68 L CB 0.634 42.736 42.059 0.071 0.000 1.114 68 L HN 0.560 nan 8.230 nan 0.000 0.485 69 S N 1.188 116.890 115.700 0.003 0.000 2.608 69 S HA 0.014 4.484 4.470 -0.000 0.000 0.261 69 S C 1.091 175.700 174.600 0.015 0.000 1.314 69 S CA -0.134 58.069 58.200 0.005 0.000 0.992 69 S CB 1.571 64.772 63.200 0.001 0.000 0.935 69 S HN 0.527 nan 8.310 nan 0.000 0.564 70 K N 1.378 121.787 120.400 0.015 0.000 2.057 70 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 70 K C 2.325 178.937 176.600 0.020 0.000 1.049 70 K CA 1.839 58.139 56.287 0.021 0.000 0.931 70 K CB -1.481 31.029 32.500 0.017 0.000 0.714 70 K HN 0.687 nan 8.250 nan 0.000 0.440 71 S N 0.579 116.287 115.700 0.015 0.000 2.382 71 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 71 S C 1.925 176.531 174.600 0.009 0.000 1.027 71 S CA 1.795 60.004 58.200 0.014 0.000 0.991 71 S CB -0.315 62.893 63.200 0.013 0.000 0.823 71 S HN 0.664 nan 8.310 nan 0.000 0.469 72 E N 0.921 121.121 120.200 0.001 0.000 2.046 72 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 72 E C 2.143 178.735 176.600 -0.013 0.000 0.982 72 E CA 0.786 57.175 56.400 -0.020 0.000 0.800 72 E CB -0.040 29.637 29.700 -0.037 0.000 0.756 72 E HN 0.380 nan 8.360 nan 0.000 0.449 73 K N 0.949 121.360 120.400 0.018 0.000 2.063 73 K HA -0.202 4.117 4.320 -0.000 0.000 0.208 73 K C 2.087 178.704 176.600 0.028 0.000 1.048 73 K CA 1.431 57.741 56.287 0.039 0.000 0.928 73 K CB -0.079 32.461 32.500 0.067 0.000 0.713 73 K HN 0.132 nan 8.250 nan 0.000 0.442 74 E N 0.271 120.487 120.200 0.027 0.000 2.110 74 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 74 E C 2.012 178.632 176.600 0.033 0.000 0.988 74 E CA 0.963 57.382 56.400 0.032 0.000 0.804 74 E CB -0.068 29.650 29.700 0.030 0.000 0.745 74 E HN 0.340 nan 8.360 nan 0.000 0.458 75 A N 0.963 123.796 122.820 0.021 0.000 1.930 75 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 75 A C 2.127 179.725 177.584 0.024 0.000 1.175 75 A CA 0.979 53.030 52.037 0.023 0.000 0.627 75 A CB -0.478 18.526 19.000 0.006 0.000 0.815 75 A HN 0.138 nan 8.150 nan 0.000 0.443 76 I N -0.643 119.924 120.570 -0.004 0.000 2.252 76 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 76 I C 2.332 178.498 176.117 0.083 0.000 1.102 76 I CA 0.930 62.231 61.300 0.002 0.000 1.385 76 I CB -0.259 37.713 38.000 -0.048 0.000 1.064 76 I HN 0.145 nan 8.210 nan 0.000 0.414 77 V N 0.285 120.237 119.914 0.064 0.000 2.295 77 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 77 V C 2.523 178.674 176.094 0.094 0.000 1.049 77 V CA 2.280 64.633 62.300 0.090 0.000 1.024 77 V CB -0.584 31.288 31.823 0.081 0.000 0.648 77 V HN 0.399 nan 8.190 nan 0.000 0.447 78 S N -1.076 114.667 115.700 0.072 0.000 2.368 78 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 78 S C 1.814 176.436 174.600 0.038 0.000 1.030 78 S CA 1.939 60.167 58.200 0.047 0.000 0.999 78 S CB -0.554 62.673 63.200 0.045 0.000 0.844 78 S HN 0.693 nan 8.310 nan 0.000 0.459 79 Y N 3.106 123.385 120.300 -0.036 0.000 2.081 79 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 79 Y C 2.814 178.702 175.900 -0.019 0.000 1.163 79 Y CA 2.169 60.235 58.100 -0.056 0.000 1.135 79 Y CB -1.111 37.256 38.460 -0.155 0.000 0.970 79 Y HN 0.413 nan 8.280 nan 0.000 0.498 80 T N -1.999 112.526 114.554 -0.048 0.000 2.915 80 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 80 T C 1.686 176.314 174.700 -0.120 0.000 1.071 80 T CA 1.529 63.578 62.100 -0.084 0.000 1.132 80 T CB -0.329 68.609 68.868 0.117 0.000 0.878 80 T HN 0.368 nan 8.240 nan 0.000 0.479 81 K N 1.005 121.343 120.400 -0.103 0.000 2.296 81 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 81 K C 0.995 177.477 176.600 -0.197 0.000 1.048 81 K CA 0.831 57.010 56.287 -0.179 0.000 0.966 81 K CB 0.212 32.612 32.500 -0.166 0.000 0.754 81 K HN 0.285 nan 8.250 nan 0.000 0.466 82 S N -0.341 115.233 115.700 -0.210 0.000 2.977 82 S HA 0.257 4.726 4.470 -0.000 0.000 0.250 82 S C 0.736 175.194 174.600 -0.237 0.000 1.005 82 S CA -0.211 57.882 58.200 -0.178 0.000 1.081 82 S CB 1.140 64.271 63.200 -0.116 0.000 1.018 82 S HN 0.272 nan 8.310 nan 0.000 0.539 83 A N 1.577 124.155 122.820 -0.403 0.000 1.877 83 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 83 A C 2.225 179.708 177.584 -0.169 0.000 1.186 83 A CA 2.106 53.798 52.037 -0.575 0.000 0.620 83 A CB -0.905 17.603 19.000 -0.819 0.000 0.822 83 A HN 0.479 nan 8.150 nan 0.000 0.443 84 S N -1.042 114.593 115.700 -0.108 0.000 2.383 84 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 84 S C 2.177 176.774 174.600 -0.006 0.000 1.030 84 S CA 2.028 60.217 58.200 -0.019 0.000 1.002 84 S CB -0.401 62.789 63.200 -0.017 0.000 0.829 84 S HN 0.805 nan 8.310 nan 0.000 0.467 85 E N 0.928 121.103 120.200 -0.042 0.000 2.047 85 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 85 E C 1.862 178.441 176.600 -0.035 0.000 0.987 85 E CA 1.465 57.839 56.400 -0.044 0.000 0.799 85 E CB -0.929 28.730 29.700 -0.069 0.000 0.752 85 E HN 0.748 nan 8.360 nan 0.000 0.449 86 I N 1.191 121.758 120.570 -0.005 0.000 2.226 86 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 86 I C 2.231 178.448 176.117 0.166 0.000 1.100 86 I CA 1.343 62.684 61.300 0.068 0.000 1.374 86 I CB -0.207 37.915 38.000 0.203 0.000 1.057 86 I HN 0.227 nan 8.210 nan 0.000 0.413 87 N N 1.066 119.896 118.700 0.217 0.000 2.244 87 N HA -0.100 4.639 4.740 -0.000 0.000 0.183 87 N C 1.904 177.514 175.510 0.167 0.000 1.016 87 N CA 1.458 54.659 53.050 0.251 0.000 0.866 87 N CB -0.692 37.962 38.487 0.277 0.000 0.980 87 N HN 0.417 nan 8.380 nan 0.000 0.430 88 G N 1.385 110.247 108.800 0.103 0.000 2.418 88 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 88 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 88 G C 1.619 176.553 174.900 0.058 0.000 1.158 88 G CA 0.646 45.790 45.100 0.074 0.000 0.771 88 G HN 0.306 nan 8.290 nan 0.000 0.545 89 K N -0.251 120.150 120.400 0.002 0.000 2.097 89 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 89 K C 2.515 179.213 176.600 0.164 0.000 1.050 89 K CA 0.537 56.797 56.287 -0.045 0.000 0.938 89 K CB -0.248 31.986 32.500 -0.443 0.000 0.718 89 K HN 0.251 nan 8.250 nan 0.000 0.442 90 L N 0.600 121.971 121.223 0.247 0.000 2.046 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 90 L C 2.546 179.512 176.870 0.160 0.000 1.077 90 L CA 1.277 56.317 54.840 0.334 0.000 0.747 90 L CB -0.256 41.981 42.059 0.296 0.000 0.896 90 L HN 0.153 nan 8.230 nan 0.000 0.432 91 R N -0.593 120.008 120.500 0.169 0.000 2.066 91 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 91 R C 2.284 178.590 176.300 0.010 0.000 1.131 91 R CA 1.525 57.721 56.100 0.159 0.000 0.955 91 R CB -0.351 30.069 30.300 0.200 0.000 0.851 91 R HN 0.381 nan 8.270 nan 0.000 0.432 92 Q N 0.506 120.332 119.800 0.043 0.000 2.124 92 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 92 Q C 0.927 176.912 176.000 -0.024 0.000 0.977 92 Q CA 1.330 57.144 55.803 0.019 0.000 0.850 92 Q CB 0.183 28.944 28.738 0.039 0.000 0.901 92 Q HN 0.297 nan 8.270 nan 0.000 0.429 93 N N 0.144 118.839 118.700 -0.009 0.000 2.235 93 N HA 0.046 4.786 4.740 -0.000 0.000 0.209 93 N C -0.760 174.625 175.510 -0.209 0.000 1.122 93 N CA 0.187 53.219 53.050 -0.030 0.000 0.845 93 N CB 0.636 39.209 38.487 0.143 0.000 1.004 93 N HN 0.165 nan 8.380 nan 0.000 0.499 94 K N -0.173 119.911 120.400 -0.527 0.000 3.071 94 K HA -0.226 4.094 4.320 -0.000 0.000 0.265 94 K C 0.809 177.071 176.600 -0.563 0.000 1.060 94 K CA 0.396 55.979 56.287 -1.174 0.000 0.767 94 K CB -1.748 30.377 32.500 -0.625 0.000 1.241 94 K HN 0.414 nan 8.250 nan 0.000 0.486 95 G N -1.450 107.220 108.800 -0.217 0.000 2.179 95 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 95 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 95 G C 0.203 175.063 174.900 -0.067 0.000 0.977 95 G CA 0.113 45.297 45.100 0.141 0.000 0.641 95 G HN 0.285 nan 8.290 nan 0.000 0.533 96 V N 2.303 122.125 119.914 -0.152 0.000 2.432 96 V HA 0.484 4.604 4.120 -0.000 0.000 0.271 96 V C 1.611 177.415 176.094 -0.482 0.000 1.046 96 V CA 0.284 62.444 62.300 -0.234 0.000 0.945 96 V CB 1.218 32.945 31.823 -0.160 0.000 0.992 96 V HN 0.558 nan 8.190 nan 0.000 0.471 97 I N 0.961 121.161 120.570 -0.616 0.000 4.057 97 I HA 0.215 4.385 4.170 -0.000 0.000 0.334 97 I C 1.372 177.079 176.117 -0.684 0.000 1.308 97 I CA 0.218 60.788 61.300 -1.217 0.000 1.125 97 I CB -0.024 37.490 38.000 -0.809 0.000 1.034 97 I HN 0.474 nan 8.210 nan 0.000 0.401 98 N N 2.641 121.138 118.700 -0.338 0.000 2.272 98 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 98 N C 1.872 177.337 175.510 -0.075 0.000 1.014 98 N CA 1.759 54.715 53.050 -0.157 0.000 0.870 98 N CB -0.402 38.023 38.487 -0.103 0.000 0.975 98 N HN 0.591 nan 8.380 nan 0.000 0.433 99 G N -1.013 107.751 108.800 -0.060 0.000 2.880 99 G HA2 0.017 3.977 3.960 -0.000 0.000 0.209 99 G HA3 0.017 3.977 3.960 -0.000 0.000 0.209 99 G C 0.025 175.066 174.900 0.235 0.000 1.157 99 G CA -0.301 44.844 45.100 0.075 0.000 0.779 99 G HN 0.031 nan 8.290 nan 0.000 0.539 100 F N 1.236 121.197 119.950 0.019 0.000 2.490 100 F HA 0.306 4.832 4.527 -0.000 0.000 0.336 100 F C -1.629 174.186 175.800 0.025 0.000 1.178 100 F CA -3.285 54.731 58.000 0.027 0.000 1.301 100 F CB -0.018 39.007 39.000 0.041 0.000 1.175 100 F HN -0.122 nan 8.300 nan 0.000 0.593 101 P HA 0.018 nan 4.420 nan 0.000 0.265 101 P C 0.663 178.039 177.300 0.127 0.000 1.187 101 P CA 0.375 63.545 63.100 0.117 0.000 0.766 101 P CB 0.434 32.173 31.700 0.065 0.000 0.820 102 S N 1.678 117.431 115.700 0.088 0.000 2.392 102 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 102 S C 1.480 176.128 174.600 0.080 0.000 1.041 102 S CA 1.851 60.097 58.200 0.077 0.000 1.026 102 S CB -0.817 62.414 63.200 0.052 0.000 0.845 102 S HN 0.592 nan 8.310 nan 0.000 0.465 103 N N 0.388 119.131 118.700 0.072 0.000 2.270 103 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 103 N C 1.640 177.203 175.510 0.088 0.000 1.016 103 N CA 0.620 53.709 53.050 0.065 0.000 0.870 103 N CB -0.120 38.395 38.487 0.047 0.000 0.979 103 N HN 0.172 nan 8.380 nan 0.000 0.431 104 L N 1.401 122.691 121.223 0.111 0.000 2.072 104 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 104 L C 1.764 178.771 176.870 0.230 0.000 1.079 104 L CA 1.228 56.161 54.840 0.155 0.000 0.752 104 L CB -0.357 41.780 42.059 0.129 0.000 0.906 104 L HN 0.171 nan 8.230 nan 0.000 0.436 105 I N -0.412 120.293 120.570 0.226 0.000 2.208 105 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 105 I C 2.546 178.741 176.117 0.130 0.000 1.097 105 I CA 1.696 63.102 61.300 0.177 0.000 1.363 105 I CB -0.375 37.690 38.000 0.107 0.000 1.051 105 I HN 0.308 nan 8.210 nan 0.000 0.413 106 K N 0.750 121.213 120.400 0.105 0.000 2.026 106 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 106 K C 2.180 178.833 176.600 0.090 0.000 1.048 106 K CA 1.593 57.928 56.287 0.080 0.000 0.929 106 K CB -0.009 32.529 32.500 0.063 0.000 0.713 106 K HN 0.344 nan 8.250 nan 0.000 0.439 107 Q N -0.233 119.631 119.800 0.107 0.000 2.046 107 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 107 Q C 2.123 178.205 176.000 0.137 0.000 0.975 107 Q CA 1.537 57.402 55.803 0.104 0.000 0.836 107 Q CB 0.008 28.808 28.738 0.103 0.000 0.896 107 Q HN 0.115 nan 8.270 nan 0.000 0.428 108 V N 1.667 121.707 119.914 0.210 0.000 2.332 108 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 108 V C 1.935 178.166 176.094 0.229 0.000 1.055 108 V CA 2.062 64.538 62.300 0.293 0.000 1.038 108 V CB -0.524 31.518 31.823 0.364 0.000 0.651 108 V HN 0.379 nan 8.190 nan 0.000 0.450 109 E N -0.279 120.012 120.200 0.150 0.000 2.150 109 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 109 E C 2.232 178.887 176.600 0.092 0.000 0.985 109 E CA 0.937 57.401 56.400 0.108 0.000 0.814 109 E CB -0.149 29.592 29.700 0.069 0.000 0.752 109 E HN 0.508 nan 8.360 nan 0.000 0.466 110 L N 0.512 121.781 121.223 0.075 0.000 2.056 110 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 110 L C 2.444 179.324 176.870 0.016 0.000 1.078 110 L CA 0.430 55.293 54.840 0.037 0.000 0.749 110 L CB -0.257 41.817 42.059 0.025 0.000 0.901 110 L HN 0.185 nan 8.230 nan 0.000 0.433 111 L N -0.047 121.195 121.223 0.033 0.000 2.017 111 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 111 L C 2.082 179.016 176.870 0.106 0.000 1.073 111 L CA 1.894 56.715 54.840 -0.033 0.000 0.745 111 L CB -0.854 41.153 42.059 -0.087 0.000 0.894 111 L HN 0.225 nan 8.230 nan 0.000 0.432 112 D N -0.414 120.149 120.400 0.271 0.000 2.104 112 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 112 D C 2.174 178.634 176.300 0.266 0.000 0.994 112 D CA 1.442 55.657 54.000 0.359 0.000 0.830 112 D CB -0.060 40.876 40.800 0.226 0.000 0.959 112 D HN 0.353 nan 8.370 nan 0.000 0.452 113 K N 0.638 121.115 120.400 0.129 0.000 2.217 113 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 113 K C 2.035 178.646 176.600 0.018 0.000 1.051 113 K CA 1.012 57.343 56.287 0.075 0.000 0.952 113 K CB 0.085 32.611 32.500 0.043 0.000 0.736 113 K HN 0.087 nan 8.250 nan 0.000 0.453 114 S N 0.021 115.679 115.700 -0.070 0.000 2.419 114 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 114 S C 1.627 176.051 174.600 -0.292 0.000 1.019 114 S CA 0.860 58.935 58.200 -0.209 0.000 0.982 114 S CB -0.612 62.403 63.200 -0.309 0.000 0.789 114 S HN 0.275 nan 8.310 nan 0.000 0.490 115 F N 2.839 122.752 119.950 -0.061 0.000 2.451 115 F HA 0.101 4.627 4.527 -0.000 0.000 0.299 115 F C 2.101 177.861 175.800 -0.066 0.000 1.101 115 F CA 0.414 58.369 58.000 -0.075 0.000 1.436 115 F CB -0.775 38.211 39.000 -0.023 0.000 1.074 115 F HN 0.207 nan 8.300 nan 0.000 0.553 116 N N 0.531 119.284 118.700 0.089 0.000 2.272 116 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 116 N C 1.441 176.954 175.510 0.005 0.000 1.014 116 N CA 1.167 54.246 53.050 0.048 0.000 0.870 116 N CB -0.286 38.222 38.487 0.034 0.000 0.975 116 N HN 0.328 nan 8.380 nan 0.000 0.433 117 K N -0.589 119.776 120.400 -0.058 0.000 2.361 117 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 117 K C 0.107 176.594 176.600 -0.190 0.000 1.032 117 K CA 0.287 56.523 56.287 -0.085 0.000 1.048 117 K CB 0.457 32.901 32.500 -0.093 0.000 0.842 117 K HN 0.099 nan 8.250 nan 0.000 0.526 118 M N 2.207 121.648 119.600 -0.266 0.000 2.006 118 M HA 0.276 4.756 4.480 -0.000 0.000 0.314 118 M C -1.041 175.238 176.300 -0.035 0.000 0.926 118 M CA -0.485 54.531 55.300 -0.473 0.000 0.906 118 M CB 1.284 33.420 32.600 -0.773 0.000 1.422 118 M HN -0.240 nan 8.290 nan 0.000 0.397 119 K N 1.207 121.650 120.400 0.072 0.000 2.385 119 K HA 0.535 4.855 4.320 -0.000 0.000 0.248 119 K C -0.389 176.328 176.600 0.196 0.000 0.955 119 K CA -0.669 55.702 56.287 0.140 0.000 0.816 119 K CB 2.478 35.046 32.500 0.112 0.000 1.250 119 K HN 0.422 nan 8.250 nan 0.000 0.434 120 T N 2.138 116.831 114.554 0.232 0.000 2.806 120 T HA 0.275 4.624 4.350 -0.000 0.000 0.290 120 T C -1.793 173.065 174.700 0.263 0.000 0.966 120 T CA -1.724 60.567 62.100 0.319 0.000 1.060 120 T CB 0.609 69.731 68.868 0.423 0.000 0.927 120 T HN 0.260 nan 8.240 nan 0.000 0.485 121 P HA 0.290 nan 4.420 nan 0.000 0.262 121 P C -0.271 177.177 177.300 0.247 0.000 1.304 121 P CA 0.102 63.329 63.100 0.212 0.000 0.859 121 P CB 0.526 32.321 31.700 0.160 0.000 1.310 122 E N 0.285 120.684 120.200 0.332 0.000 2.343 122 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 122 E C -0.474 176.213 176.600 0.145 0.000 0.895 122 E CA -0.954 55.572 56.400 0.210 0.000 0.767 122 E CB 1.015 30.837 29.700 0.203 0.000 1.248 122 E HN -0.106 nan 8.360 nan 0.000 0.440 123 N N 2.041 120.747 118.700 0.009 0.000 2.438 123 N HA 0.175 4.915 4.740 -0.000 0.000 0.267 123 N C -0.118 175.432 175.510 0.067 0.000 1.222 123 N CA 0.283 53.304 53.050 -0.048 0.000 0.930 123 N CB -0.008 38.186 38.487 -0.489 0.000 1.083 123 N HN 0.385 nan 8.380 nan 0.000 0.476 124 I N -1.707 119.023 120.570 0.266 0.000 2.828 124 I HA 0.535 4.705 4.170 -0.000 0.000 0.302 124 I C -0.690 175.545 176.117 0.197 0.000 1.101 124 I CA -1.049 60.349 61.300 0.163 0.000 1.031 124 I CB 1.961 40.046 38.000 0.143 0.000 1.231 124 I HN -0.044 nan 8.210 nan 0.000 0.427 125 M N 5.398 125.045 119.600 0.079 0.000 2.209 125 M HA 0.553 5.033 4.480 -0.000 0.000 0.355 125 M C -0.738 175.503 176.300 -0.099 0.000 1.171 125 M CA -0.369 54.869 55.300 -0.103 0.000 1.069 125 M CB 1.369 33.848 32.600 -0.201 0.000 1.622 125 M HN 0.579 nan 8.290 nan 0.000 0.459 126 L N 2.810 123.923 121.223 -0.184 0.000 2.342 126 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 126 L C -1.169 175.527 176.870 -0.291 0.000 1.008 126 L CA -0.612 54.224 54.840 -0.006 0.000 0.818 126 L CB 1.948 44.099 42.059 0.153 0.000 1.296 126 L HN 0.479 nan 8.230 nan 0.000 0.427 127 F N 1.148 121.178 119.950 0.134 0.000 2.508 127 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 127 F C 0.110 175.807 175.800 -0.171 0.000 1.090 127 F CA -0.664 57.331 58.000 -0.009 0.000 0.945 127 F CB 1.864 40.948 39.000 0.140 0.000 1.156 127 F HN 0.392 nan 8.300 nan 0.000 0.463 128 R N 0.677 120.954 120.500 -0.371 0.000 2.774 128 R HA 0.894 5.233 4.340 -0.000 0.000 0.272 128 R C -1.196 174.428 176.300 -1.126 0.000 1.000 128 R CA -1.300 54.258 56.100 -0.903 0.000 0.906 128 R CB 1.765 31.849 30.300 -0.360 0.000 1.227 128 R HN 0.786 nan 8.270 nan 0.000 0.468 129 G N 0.573 108.544 108.800 -1.382 0.000 2.416 129 G HA2 0.505 4.465 3.960 -0.000 0.000 0.329 129 G HA3 0.505 4.465 3.960 -0.000 0.000 0.329 129 G C -1.290 173.413 174.900 -0.328 0.000 1.173 129 G CA -0.446 44.288 45.100 -0.610 0.000 0.929 129 G HN 0.582 nan 8.290 nan 0.000 0.475 130 D N 0.187 120.437 120.400 -0.250 0.000 2.523 130 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 130 D C -0.918 175.357 176.300 -0.041 0.000 1.094 130 D CA -0.405 53.497 54.000 -0.162 0.000 0.942 130 D CB 2.858 43.466 40.800 -0.319 0.000 1.447 130 D HN 0.233 nan 8.370 nan 0.000 0.479 131 D N -0.026 120.393 120.400 0.031 0.000 2.387 131 D HA 0.225 4.865 4.640 -0.000 0.000 0.255 131 D C -1.509 174.857 176.300 0.110 0.000 1.081 131 D CA -1.561 52.478 54.000 0.065 0.000 0.994 131 D CB 1.317 42.160 40.800 0.070 0.000 1.127 131 D HN -0.086 nan 8.370 nan 0.000 0.513 132 P HA -0.135 nan 4.420 nan 0.000 0.217 132 P C 0.860 178.266 177.300 0.177 0.000 1.148 132 P CA 1.455 64.642 63.100 0.145 0.000 0.828 132 P CB 0.164 31.957 31.700 0.155 0.000 0.783 133 A N -1.451 121.468 122.820 0.164 0.000 2.125 133 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 133 A C 2.082 179.760 177.584 0.156 0.000 1.156 133 A CA 0.979 53.115 52.037 0.165 0.000 0.671 133 A CB -1.793 17.287 19.000 0.134 0.000 0.794 133 A HN 0.212 nan 8.150 nan 0.000 0.459 134 Y N 0.607 120.932 120.300 0.042 0.000 2.256 134 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 134 Y C 1.518 177.395 175.900 -0.038 0.000 1.155 134 Y CA 1.864 59.960 58.100 -0.006 0.000 1.203 134 Y CB -0.266 38.159 38.460 -0.059 0.000 0.980 134 Y HN 0.249 nan 8.280 nan 0.000 0.530 135 L N 0.008 121.112 121.223 -0.199 0.000 2.554 135 L HA 0.288 4.628 4.340 -0.000 0.000 0.226 135 L C 0.914 177.909 176.870 0.209 0.000 1.137 135 L CA 0.410 55.114 54.840 -0.227 0.000 0.863 135 L CB -0.568 41.207 42.059 -0.473 0.000 0.985 135 L HN 0.398 nan 8.230 nan 0.000 0.451 136 G N -1.075 107.862 108.800 0.229 0.000 2.348 136 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.606 136 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.606 136 G C 0.421 175.480 174.900 0.265 0.000 1.466 136 G CA -0.221 45.049 45.100 0.284 0.000 0.950 136 G HN 0.000 nan 8.290 nan 0.000 0.657 137 T N -1.197 113.453 114.554 0.160 0.000 2.759 137 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 137 T C 2.078 176.829 174.700 0.085 0.000 1.042 137 T CA 2.159 64.326 62.100 0.113 0.000 1.140 137 T CB -0.323 68.588 68.868 0.071 0.000 0.864 137 T HN 1.066 nan 8.240 nan 0.000 0.455 138 E N 1.153 121.374 120.200 0.035 0.000 2.273 138 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 138 E C 1.363 177.836 176.600 -0.213 0.000 1.002 138 E CA 1.174 57.500 56.400 -0.124 0.000 0.828 138 E CB -0.690 28.861 29.700 -0.248 0.000 0.747 138 E HN 0.656 nan 8.360 nan 0.000 0.491 139 F N 1.018 121.000 119.950 0.053 0.000 2.749 139 F HA 0.185 4.712 4.527 0.000 0.000 0.300 139 F C 2.622 178.459 175.800 0.062 0.000 1.103 139 F CA 0.064 58.104 58.000 0.066 0.000 1.342 139 F CB 0.026 39.082 39.000 0.094 0.000 1.098 139 F HN -0.022 nan 8.300 nan 0.000 0.586 140 Q N 1.327 121.242 119.800 0.191 0.000 2.045 140 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 140 Q C -0.005 176.061 176.000 0.110 0.000 0.991 140 Q CA 1.654 57.542 55.803 0.141 0.000 0.851 140 Q CB -0.056 28.742 28.738 0.100 0.000 0.911 140 Q HN 0.390 nan 8.270 nan 0.000 0.418 141 N N -0.940 117.806 118.700 0.078 0.000 2.776 141 N HA 0.167 4.907 4.740 -0.000 0.000 0.245 141 N C -0.882 174.656 175.510 0.048 0.000 1.121 141 N CA -0.040 53.046 53.050 0.061 0.000 0.852 141 N CB 2.014 40.526 38.487 0.042 0.000 1.142 141 N HN 0.003 nan 8.380 nan 0.000 0.514 142 T N -0.372 114.224 114.554 0.071 0.000 3.559 142 T HA -0.038 4.311 4.350 -0.000 0.000 0.295 142 T C 1.017 175.788 174.700 0.118 0.000 0.876 142 T CA -0.358 61.779 62.100 0.060 0.000 0.922 142 T CB -0.217 68.653 68.868 0.005 0.000 1.129 142 T HN 0.240 nan 8.240 nan 0.000 0.726 143 L N 1.242 122.571 121.223 0.177 0.000 2.093 143 L HA 0.338 4.678 4.340 -0.000 0.000 0.208 143 L C 0.238 177.191 176.870 0.137 0.000 1.085 143 L CA 1.647 56.619 54.840 0.220 0.000 0.755 143 L CB -0.394 41.805 42.059 0.232 0.000 0.904 143 L HN 0.267 nan 8.230 nan 0.000 0.435 144 L N 0.374 121.656 121.223 0.098 0.000 2.344 144 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 144 L C 0.044 176.947 176.870 0.054 0.000 1.035 144 L CA -0.441 54.438 54.840 0.065 0.000 0.807 144 L CB 1.188 43.278 42.059 0.052 0.000 1.237 144 L HN 0.057 nan 8.230 nan 0.000 0.442 145 N N 0.172 118.898 118.700 0.042 0.000 2.476 145 N HA 0.371 5.111 4.740 -0.000 0.000 0.276 145 N C 0.890 176.416 175.510 0.027 0.000 1.204 145 N CA 0.303 53.374 53.050 0.035 0.000 0.974 145 N CB 1.322 39.829 38.487 0.033 0.000 1.204 145 N HN 0.778 nan 8.380 nan 0.000 0.543 146 S N 0.354 116.068 115.700 0.023 0.000 2.374 146 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 146 S C 1.719 176.329 174.600 0.016 0.000 1.037 146 S CA 2.226 60.437 58.200 0.019 0.000 1.024 146 S CB -1.404 nan 63.200 nan 0.000 0.861 146 S HN 0.750 nan 8.310 nan 0.000 0.456 147 N N 0.331 119.039 118.700 0.014 0.000 2.520 147 N HA 0.313 5.053 4.740 -0.000 0.000 0.185 147 N C 1.855 177.371 175.510 0.010 0.000 1.068 147 N CA 1.286 54.342 53.050 0.011 0.000 0.911 147 N CB -0.805 nan 38.487 nan 0.000 0.961 147 N HN 1.643 nan 8.380 nan 0.000 0.446 148 G N -1.399 107.408 108.800 0.012 0.000 2.175 148 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 148 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 148 G C 0.455 175.359 174.900 0.006 0.000 0.982 148 G CA 0.935 46.042 45.100 0.011 0.000 0.641 148 G HN 1.420 nan 8.290 nan 0.000 0.527 149 T N -0.184 114.373 114.554 0.005 0.000 2.828 149 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 149 T C 0.773 175.475 174.700 0.002 0.000 1.019 149 T CA -0.731 61.367 62.100 -0.003 0.000 1.031 149 T CB 1.692 70.560 68.868 -0.000 0.000 1.001 149 T HN 0.318 nan 8.240 nan 0.000 0.531 150 I N 2.610 123.170 120.570 -0.018 0.000 2.556 150 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 150 I C 1.150 177.290 176.117 0.038 0.000 1.114 150 I CA -0.428 60.868 61.300 -0.007 0.000 1.418 150 I CB -0.119 37.828 38.000 -0.089 0.000 1.394 150 I HN 0.818 nan 8.210 nan 0.000 0.552 151 N N 6.531 125.279 118.700 0.080 0.000 2.406 151 N HA -0.038 4.702 4.740 -0.000 0.000 0.274 151 N C 0.978 176.582 175.510 0.157 0.000 1.249 151 N CA 0.052 53.165 53.050 0.105 0.000 0.951 151 N CB 0.548 39.101 38.487 0.109 0.000 1.241 151 N HN 0.480 nan 8.380 nan 0.000 0.485 152 K N 1.541 122.029 120.400 0.146 0.000 2.127 152 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 152 K C 1.528 178.249 176.600 0.202 0.000 1.047 152 K CA 1.915 58.328 56.287 0.210 0.000 0.927 152 K CB 0.077 32.668 32.500 0.151 0.000 0.716 152 K HN 0.523 nan 8.250 nan 0.000 0.450 153 T N 0.362 115.000 114.554 0.140 0.000 2.942 153 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 153 T C 1.947 176.735 174.700 0.145 0.000 1.062 153 T CA 1.025 63.188 62.100 0.106 0.000 1.139 153 T CB -0.081 68.828 68.868 0.068 0.000 0.883 153 T HN 0.319 nan 8.240 nan 0.000 0.468 154 A N 1.352 124.293 122.820 0.201 0.000 1.897 154 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 154 A C 1.955 179.771 177.584 0.388 0.000 1.181 154 A CA 0.961 53.184 52.037 0.309 0.000 0.620 154 A CB -0.874 18.320 19.000 0.324 0.000 0.821 154 A HN 0.433 nan 8.150 nan 0.000 0.443 155 F N 1.483 121.518 119.950 0.141 0.000 2.126 155 F HA -0.141 4.385 4.527 -0.000 0.000 0.299 155 F C 2.079 177.930 175.800 0.085 0.000 1.096 155 F CA 1.982 60.035 58.000 0.089 0.000 1.255 155 F CB -0.287 38.746 39.000 0.055 0.000 0.997 155 F HN 0.263 nan 8.300 nan 0.000 0.479 156 E N 0.258 120.386 120.200 -0.121 0.000 2.153 156 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 156 E C 2.255 178.797 176.600 -0.095 0.000 0.988 156 E CA 1.160 57.418 56.400 -0.237 0.000 0.811 156 E CB -0.511 29.122 29.700 -0.113 0.000 0.746 156 E HN 0.337 nan 8.360 nan 0.000 0.466 157 K N 0.618 121.056 120.400 0.063 0.000 2.062 157 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 157 K C 2.308 179.032 176.600 0.206 0.000 1.051 157 K CA 0.831 57.211 56.287 0.155 0.000 0.941 157 K CB -0.783 31.869 32.500 0.253 0.000 0.719 157 K HN 0.343 nan 8.250 nan 0.000 0.440 158 A N 1.801 124.734 122.820 0.189 0.000 1.883 158 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 158 A C 2.195 179.803 177.584 0.040 0.000 1.186 158 A CA 1.998 54.035 52.037 -0.000 0.000 0.624 158 A CB -0.502 18.472 19.000 -0.044 0.000 0.822 158 A HN 0.453 nan 8.150 nan 0.000 0.444 159 K N -0.460 119.897 120.400 -0.071 0.000 2.063 159 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 159 K C 2.297 178.854 176.600 -0.071 0.000 1.048 159 K CA 1.264 57.494 56.287 -0.095 0.000 0.928 159 K CB -0.357 31.982 32.500 -0.268 0.000 0.713 159 K HN 0.473 nan 8.250 nan 0.000 0.442 160 A N 1.665 124.432 122.820 -0.089 0.000 1.930 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 160 A C 2.057 179.561 177.584 -0.133 0.000 1.175 160 A CA 1.473 53.456 52.037 -0.090 0.000 0.627 160 A CB -0.299 18.659 19.000 -0.070 0.000 0.815 160 A HN 0.206 nan 8.150 nan 0.000 0.443 161 K N -2.158 118.119 120.400 -0.205 0.000 2.097 161 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 161 K C 1.005 177.277 176.600 -0.547 0.000 1.050 161 K CA 1.598 57.612 56.287 -0.453 0.000 0.938 161 K CB -0.125 31.946 32.500 -0.714 0.000 0.718 161 K HN 0.446 nan 8.250 nan 0.000 0.442 162 F N -0.243 119.656 119.950 -0.086 0.000 2.711 162 F HA 0.195 4.721 4.527 -0.000 0.000 0.296 162 F C 0.324 176.054 175.800 -0.116 0.000 1.096 162 F CA -0.736 57.200 58.000 -0.108 0.000 1.280 162 F CB 0.038 38.972 39.000 -0.110 0.000 1.060 162 F HN -0.110 nan 8.300 nan 0.000 0.608 163 L N 1.768 123.034 121.223 0.072 0.000 2.453 163 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 163 L C 0.384 177.229 176.870 -0.041 0.000 1.182 163 L CA 0.377 55.223 54.840 0.010 0.000 0.858 163 L CB -0.270 41.790 42.059 0.001 0.000 1.120 163 L HN 0.472 nan 8.230 nan 0.000 0.474 164 N N 1.725 120.369 118.700 -0.094 0.000 2.754 164 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 164 N C -1.193 174.225 175.510 -0.152 0.000 1.093 164 N CA 0.830 53.843 53.050 -0.060 0.000 0.699 164 N CB -0.799 37.740 38.487 0.087 0.000 1.016 164 N HN 0.597 nan 8.380 nan 0.000 0.552 165 K N 0.134 120.301 120.400 -0.388 0.000 2.435 165 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 165 K C -1.082 175.335 176.600 -0.307 0.000 0.954 165 K CA -0.914 55.249 56.287 -0.205 0.000 0.820 165 K CB 1.544 33.993 32.500 -0.084 0.000 1.292 165 K HN -0.053 nan 8.250 nan 0.000 0.436 166 D N 1.687 122.056 120.400 -0.051 0.000 2.345 166 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 166 D C -0.175 176.025 176.300 -0.166 0.000 1.108 166 D CA 0.228 54.202 54.000 -0.043 0.000 0.894 166 D CB 0.872 41.684 40.800 0.021 0.000 1.203 166 D HN 0.236 nan 8.370 nan 0.000 0.430 167 R N 1.629 121.913 120.500 -0.361 0.000 2.561 167 R HA 0.458 4.798 4.340 -0.000 0.000 0.297 167 R C -1.409 174.536 176.300 -0.591 0.000 0.969 167 R CA -0.895 54.922 56.100 -0.473 0.000 0.879 167 R CB 1.011 30.929 30.300 -0.636 0.000 1.178 167 R HN 0.273 nan 8.270 nan 0.000 0.445 168 L N 3.112 124.072 121.223 -0.439 0.000 2.289 168 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 168 L C -0.896 175.652 176.870 -0.536 0.000 1.049 168 L CA -0.132 54.415 54.840 -0.489 0.000 0.804 168 L CB 1.454 43.201 42.059 -0.521 0.000 1.195 168 L HN 0.625 nan 8.230 nan 0.000 0.428 169 E N 3.265 123.214 120.200 -0.418 0.000 2.113 169 E HA 0.224 4.574 4.350 -0.000 0.000 0.273 169 E C -0.434 175.966 176.600 -0.333 0.000 0.924 169 E CA -0.101 56.150 56.400 -0.250 0.000 0.764 169 E CB 0.673 30.398 29.700 0.042 0.000 1.104 169 E HN 0.553 nan 8.360 nan 0.000 0.406 170 Y N 2.273 122.510 120.300 -0.105 0.000 2.373 170 Y HA 0.166 4.716 4.550 -0.000 0.000 0.293 170 Y C 1.540 177.414 175.900 -0.043 0.000 1.129 170 Y CA 1.070 59.109 58.100 -0.101 0.000 1.226 170 Y CB -0.248 38.201 38.460 -0.018 0.000 1.000 170 Y HN 0.548 nan 8.280 nan 0.000 0.549 171 G N -1.534 107.355 108.800 0.148 0.000 2.588 171 G HA2 0.227 4.187 3.960 -0.000 0.000 0.281 171 G HA3 0.227 4.187 3.960 -0.000 0.000 0.281 171 G C -1.101 173.798 174.900 -0.003 0.000 1.236 171 G CA -0.563 44.614 45.100 0.128 0.000 0.969 171 G HN 0.074 nan 8.290 nan 0.000 0.504 172 Y N -1.150 119.252 120.300 0.168 0.000 2.357 172 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 172 Y C 0.948 176.899 175.900 0.084 0.000 1.260 172 Y CA 0.141 58.279 58.100 0.063 0.000 1.425 172 Y CB 0.823 39.242 38.460 -0.068 0.000 1.326 172 Y HN 0.115 nan 8.280 nan 0.000 0.580 173 I N 1.840 122.510 120.570 0.167 0.000 2.330 173 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 173 I C -0.469 175.720 176.117 0.120 0.000 1.025 173 I CA -0.336 61.012 61.300 0.079 0.000 1.197 173 I CB 0.739 38.649 38.000 -0.149 0.000 1.358 173 I HN 0.482 nan 8.210 nan 0.000 0.467 174 S N 4.531 120.355 115.700 0.207 0.000 2.474 174 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 174 S C 0.355 175.068 174.600 0.188 0.000 1.227 174 S CA -0.441 57.895 58.200 0.227 0.000 1.050 174 S CB 0.724 64.101 63.200 0.294 0.000 0.939 174 S HN 0.785 nan 8.310 nan 0.000 0.490 175 T N 0.002 114.678 114.554 0.203 0.000 2.864 175 T HA 0.742 5.091 4.350 -0.000 0.000 0.289 175 T C -0.466 174.426 174.700 0.321 0.000 1.082 175 T CA -0.845 61.404 62.100 0.248 0.000 1.009 175 T CB 1.794 70.796 68.868 0.222 0.000 1.234 175 T HN 0.368 nan 8.240 nan 0.000 0.526 176 S N -0.520 115.438 115.700 0.430 0.000 2.536 176 S HA 0.510 4.979 4.470 -0.000 0.000 0.298 176 S C 0.953 175.816 174.600 0.437 0.000 1.083 176 S CA -1.010 57.432 58.200 0.405 0.000 0.995 176 S CB 1.003 64.460 63.200 0.429 0.000 1.058 176 S HN 0.730 nan 8.310 nan 0.000 0.488 177 L N 2.558 123.989 121.223 0.348 0.000 2.353 177 L HA 0.061 4.401 4.340 -0.000 0.000 0.220 177 L C 0.454 177.564 176.870 0.399 0.000 1.133 177 L CA 1.090 56.132 54.840 0.337 0.000 0.798 177 L CB -0.222 41.900 42.059 0.105 0.000 0.922 177 L HN 0.577 nan 8.230 nan 0.000 0.445 178 M N -2.243 117.522 119.600 0.274 0.000 2.622 178 M HA 0.143 4.622 4.480 -0.000 0.000 0.276 178 M C -0.408 175.773 176.300 -0.198 0.000 1.265 178 M CA -0.460 54.841 55.300 0.001 0.000 0.850 178 M CB 2.201 34.787 32.600 -0.023 0.000 1.720 178 M HN -0.206 nan 8.290 nan 0.000 0.465 179 N N 1.615 119.913 118.700 -0.671 0.000 2.605 179 N HA 0.261 5.001 4.740 -0.000 0.000 0.282 179 N C -0.662 174.706 175.510 -0.236 0.000 1.206 179 N CA -0.463 52.342 53.050 -0.409 0.000 1.074 179 N CB 0.318 38.458 38.487 -0.579 0.000 1.434 179 N HN 0.392 nan 8.380 nan 0.000 0.506 180 V N 0.056 119.767 119.914 -0.339 0.000 3.083 180 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 180 V C 1.567 177.341 176.094 -0.534 0.000 1.077 180 V CA 0.071 62.115 62.300 -0.427 0.000 1.073 180 V CB 0.825 32.397 31.823 -0.418 0.000 1.081 180 V HN 0.513 nan 8.190 nan 0.000 0.474 181 S N 0.691 116.192 115.700 -0.332 0.000 2.419 181 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 181 S C 2.004 176.449 174.600 -0.257 0.000 1.016 181 S CA 2.348 60.410 58.200 -0.230 0.000 0.974 181 S CB -0.847 nan 63.200 nan 0.000 0.786 181 S HN 1.526 nan 8.310 nan 0.000 0.492 182 Q N -0.014 119.558 119.800 -0.379 0.000 2.268 182 Q HA -0.073 4.267 4.340 -0.000 0.000 0.213 182 Q C 1.356 177.258 176.000 -0.164 0.000 0.995 182 Q CA 2.019 57.630 55.803 -0.319 0.000 0.901 182 Q CB -1.180 nan 28.738 nan 0.000 0.921 182 Q HN 0.811 nan 8.270 nan 0.000 0.421 183 F N -2.415 117.526 119.950 -0.016 0.000 2.773 183 F HA 0.686 5.213 4.527 -0.000 0.000 0.189 183 F C 2.345 178.128 175.800 -0.029 0.000 1.212 183 F CA -0.724 57.264 58.000 -0.020 0.000 0.950 183 F CB -0.719 38.269 39.000 -0.020 0.000 2.157 183 F HN 0.351 nan 8.300 nan 0.000 0.590 184 A N 0.524 123.470 122.820 0.209 0.000 1.346 184 A HA -0.339 3.980 4.320 -0.000 0.000 0.222 184 A C 2.084 179.702 177.584 0.056 0.000 0.346 184 A CA 2.743 54.829 52.037 0.081 0.000 1.095 184 A CB -2.564 16.449 19.000 0.022 0.000 1.469 184 A HN 1.423 nan 8.150 nan 0.000 0.722 185 G N -0.181 108.649 108.800 0.050 0.000 2.507 185 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.221 185 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.221 185 G C 0.858 175.785 174.900 0.045 0.000 1.119 185 G CA 1.628 46.751 45.100 0.038 0.000 0.751 185 G HN 0.855 nan 8.290 nan 0.000 0.574 186 R N 0.788 121.331 120.500 0.072 0.000 2.491 186 R HA 0.239 4.579 4.340 -0.000 0.000 0.283 186 R C -1.234 175.073 176.300 0.012 0.000 1.072 186 R CA -1.551 54.578 56.100 0.048 0.000 1.048 186 R CB 1.025 31.361 30.300 0.059 0.000 0.983 186 R HN 0.077 nan 8.270 nan 0.000 0.450 187 P HA 0.016 nan 4.420 nan 0.000 0.245 187 P C -0.492 176.778 177.300 -0.049 0.000 1.212 187 P CA 0.894 63.983 63.100 -0.018 0.000 0.774 187 P CB 0.411 32.113 31.700 0.003 0.000 0.999 188 I N 0.782 121.309 120.570 -0.072 0.000 2.512 188 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 188 I C -0.338 175.664 176.117 -0.192 0.000 1.069 188 I CA -0.960 60.267 61.300 -0.121 0.000 1.056 188 I CB 2.428 40.368 38.000 -0.100 0.000 1.229 188 I HN -0.297 nan 8.210 nan 0.000 0.429 189 I N 4.656 125.113 120.570 -0.189 0.000 2.404 189 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 189 I C -0.031 175.902 176.117 -0.306 0.000 0.992 189 I CA -0.312 60.854 61.300 -0.223 0.000 1.149 189 I CB 1.887 39.839 38.000 -0.080 0.000 1.315 189 I HN 0.487 nan 8.210 nan 0.000 0.446 190 T N 6.409 120.680 114.554 -0.472 0.000 2.797 190 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 190 T C -0.055 174.205 174.700 -0.733 0.000 0.991 190 T CA -0.806 60.871 62.100 -0.704 0.000 0.979 190 T CB 1.491 69.698 68.868 -1.102 0.000 0.943 190 T HN 0.366 nan 8.240 nan 0.000 0.444 191 K N 2.784 122.759 120.400 -0.708 0.000 2.367 191 K HA 0.450 4.770 4.320 -0.000 0.000 0.263 191 K C -1.146 175.049 176.600 -0.676 0.000 1.000 191 K CA -0.530 55.321 56.287 -0.726 0.000 0.891 191 K CB 0.976 33.159 32.500 -0.529 0.000 1.117 191 K HN 0.386 nan 8.250 nan 0.000 0.443 192 F N 1.972 121.645 119.950 -0.463 0.000 2.404 192 F HA 0.294 4.821 4.527 -0.000 0.000 0.339 192 F C 0.618 176.186 175.800 -0.388 0.000 1.105 192 F CA -0.729 57.041 58.000 -0.383 0.000 1.087 192 F CB 1.180 39.978 39.000 -0.337 0.000 1.143 192 F HN 0.143 nan 8.300 nan 0.000 0.491 193 K N 2.856 123.098 120.400 -0.264 0.000 2.267 193 K HA 0.515 4.834 4.320 -0.000 0.000 0.282 193 K C -1.185 175.213 176.600 -0.338 0.000 1.078 193 K CA -0.370 55.507 56.287 -0.683 0.000 0.903 193 K CB 1.162 32.949 32.500 -1.187 0.000 1.111 193 K HN 0.339 nan 8.250 nan 0.000 0.475 194 V N 3.046 122.955 119.914 -0.008 0.000 2.409 194 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 194 V C 0.091 176.412 176.094 0.377 0.000 1.020 194 V CA -1.038 61.358 62.300 0.160 0.000 0.848 194 V CB 1.382 33.276 31.823 0.119 0.000 0.990 194 V HN 0.864 nan 8.190 nan 0.000 0.430 195 A N 4.892 127.914 122.820 0.336 0.000 2.351 195 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 195 A C 0.450 178.132 177.584 0.164 0.000 1.087 195 A CA -0.401 51.796 52.037 0.267 0.000 0.798 195 A CB 0.138 19.253 19.000 0.190 0.000 1.033 195 A HN 0.837 nan 8.150 nan 0.000 0.488 196 K N 0.151 120.612 120.400 0.102 0.000 2.586 196 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 196 K C 1.301 177.961 176.600 0.100 0.000 0.972 196 K CA 1.409 57.758 56.287 0.103 0.000 1.040 196 K CB -0.041 32.494 32.500 0.058 0.000 0.870 196 K HN 1.508 nan 8.250 nan 0.000 0.497 197 G N 1.594 110.460 108.800 0.111 0.000 2.205 197 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 197 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 197 G C 0.059 175.014 174.900 0.092 0.000 0.980 197 G CA 0.387 45.543 45.100 0.093 0.000 0.632 197 G HN 0.562 nan 8.290 nan 0.000 0.533 198 S N 0.719 116.482 115.700 0.105 0.000 2.585 198 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 198 S C 0.574 175.228 174.600 0.091 0.000 1.339 198 S CA -0.221 58.029 58.200 0.083 0.000 1.028 198 S CB 1.020 64.269 63.200 0.081 0.000 0.906 198 S HN 0.478 nan 8.310 nan 0.000 0.528 199 K N 1.679 122.107 120.400 0.048 0.000 2.447 199 K HA 0.438 4.758 4.320 -0.000 0.000 0.281 199 K C -0.291 176.358 176.600 0.082 0.000 1.031 199 K CA 0.090 56.423 56.287 0.076 0.000 1.019 199 K CB 0.315 32.794 32.500 -0.036 0.000 0.918 199 K HN 0.665 nan 8.250 nan 0.000 0.476 200 A N 1.993 124.968 122.820 0.258 0.000 2.547 200 A HA 0.516 4.836 4.320 -0.000 0.000 0.300 200 A C -0.772 177.006 177.584 0.324 0.000 1.061 200 A CA -0.626 51.585 52.037 0.290 0.000 0.808 200 A CB 1.275 20.419 19.000 0.239 0.000 1.304 200 A HN 0.698 nan 8.150 nan 0.000 0.393 201 G N 0.619 109.624 108.800 0.342 0.000 2.557 201 G HA2 0.523 4.483 3.960 -0.000 0.000 0.310 201 G HA3 0.523 4.483 3.960 -0.000 0.000 0.310 201 G C -1.048 174.041 174.900 0.316 0.000 1.328 201 G CA -0.466 44.752 45.100 0.197 0.000 0.945 201 G HN 0.966 nan 8.290 nan 0.000 0.494 202 Y N 4.710 125.217 120.300 0.345 0.000 2.585 202 Y HA 0.330 4.880 4.550 -0.000 0.000 0.354 202 Y C 1.369 177.356 175.900 0.145 0.000 1.024 202 Y CA -0.830 57.412 58.100 0.238 0.000 1.321 202 Y CB 0.516 39.100 38.460 0.206 0.000 1.151 202 Y HN 0.526 nan 8.280 nan 0.000 0.525 203 I N 0.578 120.992 120.570 -0.259 0.000 4.070 203 I HA 0.094 4.264 4.170 -0.000 0.000 0.328 203 I C 1.776 177.669 176.117 -0.373 0.000 1.298 203 I CA 0.194 61.359 61.300 -0.223 0.000 1.173 203 I CB 0.026 37.972 38.000 -0.090 0.000 1.051 203 I HN 0.431 nan 8.210 nan 0.000 0.409 204 D N 4.222 124.279 120.400 -0.571 0.000 2.191 204 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 204 D C -0.420 175.642 176.300 -0.397 0.000 1.007 204 D CA 2.498 56.205 54.000 -0.487 0.000 0.865 204 D CB -1.108 39.311 40.800 -0.635 0.000 0.929 204 D HN 0.311 nan 8.370 nan 0.000 0.447 205 P HA 0.106 nan 4.420 nan 0.000 0.245 205 P C 1.735 178.766 177.300 -0.448 0.000 1.206 205 P CA 0.396 63.232 63.100 -0.441 0.000 0.781 205 P CB -0.104 31.268 31.700 -0.546 0.000 0.994 206 I N -1.723 118.590 120.570 -0.428 0.000 2.852 206 I HA 0.032 4.202 4.170 -0.000 0.000 0.264 206 I C 1.017 177.058 176.117 -0.127 0.000 1.179 206 I CA 0.646 61.817 61.300 -0.215 0.000 1.480 206 I CB 0.082 38.011 38.000 -0.118 0.000 1.111 206 I HN -0.073 nan 8.210 nan 0.000 0.441 207 S N -0.163 115.445 115.700 -0.153 0.000 2.575 207 S HA 0.606 5.075 4.470 -0.000 0.000 0.278 207 S C 0.506 174.973 174.600 -0.222 0.000 1.139 207 S CA -0.365 57.760 58.200 -0.124 0.000 0.954 207 S CB 1.777 64.964 63.200 -0.021 0.000 1.054 207 S HN 0.170 nan 8.310 nan 0.000 0.483 208 A N 3.559 126.150 122.820 -0.382 0.000 2.121 208 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 208 A C 0.772 177.979 177.584 -0.628 0.000 1.154 208 A CA 1.126 52.833 52.037 -0.551 0.000 0.679 208 A CB -0.592 17.978 19.000 -0.717 0.000 0.795 208 A HN 0.769 nan 8.150 nan 0.000 0.458 209 F N -0.210 119.710 119.950 -0.050 0.000 2.727 209 F HA 0.457 4.984 4.527 -0.000 0.000 0.302 209 F C 1.430 177.203 175.800 -0.046 0.000 1.097 209 F CA -0.515 57.456 58.000 -0.048 0.000 1.330 209 F CB -0.557 38.414 39.000 -0.048 0.000 1.084 209 F HN 0.164 nan 8.300 nan 0.000 0.578 210 A N 0.712 123.550 122.820 0.030 0.000 2.425 210 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 210 A C 1.129 178.708 177.584 -0.008 0.000 1.077 210 A CA 0.157 52.202 52.037 0.014 0.000 0.781 210 A CB -0.361 18.604 19.000 -0.057 0.000 1.020 210 A HN 0.333 nan 8.150 nan 0.000 0.494 211 G N -0.277 108.535 108.800 0.020 0.000 2.664 211 G HA2 0.383 4.342 3.960 -0.000 0.000 0.242 211 G HA3 0.383 4.342 3.960 -0.000 0.000 0.242 211 G C 0.216 175.094 174.900 -0.037 0.000 1.225 211 G CA -0.218 44.889 45.100 0.012 0.000 0.849 211 G HN 0.972 nan 8.290 nan 0.000 0.581 212 Q N -0.036 119.732 119.800 -0.054 0.000 2.255 212 Q HA 0.208 4.548 4.340 -0.000 0.000 0.280 212 Q C 0.631 176.618 176.000 -0.023 0.000 1.068 212 Q CA -0.085 55.681 55.803 -0.061 0.000 0.911 212 Q CB -0.172 28.516 28.738 -0.084 0.000 1.157 212 Q HN 0.518 nan 8.270 nan 0.000 0.380 213 L N 2.523 123.734 121.223 -0.019 0.000 3.843 213 L HA -0.275 4.065 4.340 -0.000 0.000 0.411 213 L C 0.116 177.025 176.870 0.064 0.000 1.205 213 L CA 0.522 55.419 54.840 0.095 0.000 0.945 213 L CB -1.782 40.389 42.059 0.187 0.000 1.929 213 L HN 0.725 nan 8.230 nan 0.000 0.934 214 E N 1.156 121.314 120.200 -0.070 0.000 2.465 214 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 214 E C 0.196 176.824 176.600 0.047 0.000 0.980 214 E CA 0.064 56.478 56.400 0.024 0.000 0.927 214 E CB 0.479 30.186 29.700 0.013 0.000 0.934 214 E HN 0.121 nan 8.360 nan 0.000 0.459 215 M N 5.494 125.210 119.600 0.193 0.000 2.125 215 M HA 0.260 4.740 4.480 -0.000 0.000 0.321 215 M C -1.061 175.362 176.300 0.205 0.000 0.983 215 M CA -0.987 54.467 55.300 0.257 0.000 0.934 215 M CB 1.086 33.888 32.600 0.338 0.000 1.542 215 M HN 0.496 nan 8.290 nan 0.000 0.424 216 L N 5.247 126.588 121.223 0.198 0.000 2.312 216 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 216 L C -1.224 175.807 176.870 0.268 0.000 1.070 216 L CA -0.072 54.883 54.840 0.191 0.000 0.805 216 L CB 0.790 42.912 42.059 0.104 0.000 1.174 216 L HN 0.621 nan 8.230 nan 0.000 0.434 217 L N 6.474 127.768 121.223 0.117 0.000 2.331 217 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 217 L C -2.075 174.652 176.870 -0.237 0.000 1.022 217 L CA -2.092 52.686 54.840 -0.103 0.000 0.812 217 L CB 1.680 43.627 42.059 -0.187 0.000 1.257 217 L HN 0.498 nan 8.230 nan 0.000 0.435 218 P HA 0.060 nan 4.420 nan 0.000 0.270 218 P C -0.963 176.170 177.300 -0.277 0.000 1.223 218 P CA -0.374 62.291 63.100 -0.726 0.000 0.785 218 P CB 0.417 31.582 31.700 -0.891 0.000 0.923 219 R N 0.916 121.202 120.500 -0.356 0.000 2.649 219 R HA 0.154 4.493 4.340 -0.000 0.000 0.270 219 R C -0.113 176.108 176.300 -0.132 0.000 1.105 219 R CA -0.322 55.526 56.100 -0.420 0.000 1.193 219 R CB -0.508 29.255 30.300 -0.895 0.000 1.120 219 R HN 0.519 nan 8.270 nan 0.000 0.561 220 H N -1.578 117.394 119.070 -0.163 0.000 2.862 220 H HA -0.139 4.417 4.556 -0.000 0.000 0.290 220 H C -1.115 174.138 175.328 -0.126 0.000 1.211 220 H CA 0.992 56.976 56.048 -0.106 0.000 1.140 220 H CB -1.203 28.528 29.762 -0.052 0.000 1.341 220 H HN 0.635 nan 8.280 nan 0.000 0.392 221 S N 0.031 115.660 115.700 -0.118 0.000 2.585 221 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 221 S C 0.474 175.008 174.600 -0.111 0.000 1.241 221 S CA -0.339 57.806 58.200 -0.093 0.000 1.041 221 S CB 1.840 64.982 63.200 -0.097 0.000 0.987 221 S HN 0.342 nan 8.310 nan 0.000 0.512 222 T N 3.059 117.565 114.554 -0.080 0.000 2.859 222 T HA 0.632 4.981 4.350 -0.000 0.000 0.281 222 T C -1.009 173.694 174.700 0.006 0.000 1.005 222 T CA -0.434 61.587 62.100 -0.131 0.000 1.025 222 T CB 0.484 69.290 68.868 -0.103 0.000 0.977 222 T HN 0.583 nan 8.240 nan 0.000 0.458 223 Y N -0.435 119.864 120.300 -0.002 0.000 2.609 223 Y HA 0.734 5.283 4.550 -0.000 0.000 0.342 223 Y C -0.703 175.261 175.900 0.107 0.000 1.058 223 Y CA -1.593 56.542 58.100 0.059 0.000 1.055 223 Y CB 1.000 39.525 38.460 0.108 0.000 1.292 223 Y HN 0.684 nan 8.280 nan 0.000 0.476 224 H N 1.588 120.781 119.070 0.204 0.000 2.481 224 H HA 0.565 5.121 4.556 -0.000 0.000 0.333 224 H C -1.100 174.327 175.328 0.166 0.000 1.066 224 H CA -0.774 55.346 56.048 0.120 0.000 1.209 224 H CB 0.936 30.740 29.762 0.070 0.000 1.445 224 H HN 0.760 nan 8.280 nan 0.000 0.488 225 I N 5.347 125.797 120.570 -0.201 0.000 2.337 225 I HA 0.013 4.183 4.170 -0.000 0.000 0.291 225 I C 0.181 176.267 176.117 -0.053 0.000 1.046 225 I CA -0.043 61.234 61.300 -0.039 0.000 1.324 225 I CB 1.126 39.122 38.000 -0.006 0.000 1.409 225 I HN 0.769 nan 8.210 nan 0.000 0.494 226 D N 3.863 124.300 120.400 0.061 0.000 2.277 226 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 226 D C 0.103 176.437 176.300 0.057 0.000 0.970 226 D CA 1.000 55.064 54.000 0.107 0.000 0.874 226 D CB 0.450 41.307 40.800 0.095 0.000 0.982 226 D HN 0.566 nan 8.370 nan 0.000 0.504 227 D N -0.627 119.791 120.400 0.030 0.000 2.937 227 D HA 0.301 4.941 4.640 -0.000 0.000 0.215 227 D C -1.432 174.894 176.300 0.043 0.000 1.274 227 D CA -0.357 53.664 54.000 0.034 0.000 0.869 227 D CB 1.659 42.472 40.800 0.021 0.000 1.675 227 D HN -0.278 nan 8.370 nan 0.000 0.538 228 M N 3.547 123.203 119.600 0.093 0.000 2.204 228 M HA 0.505 4.985 4.480 -0.000 0.000 0.293 228 M C -0.778 175.716 176.300 0.323 0.000 0.994 228 M CA -0.669 54.741 55.300 0.183 0.000 0.925 228 M CB 2.210 34.947 32.600 0.229 0.000 1.577 228 M HN 0.407 nan 8.290 nan 0.000 0.439 229 R N 2.871 123.513 120.500 0.237 0.000 2.739 229 R HA 0.784 5.123 4.340 -0.000 0.000 0.271 229 R C -1.841 174.371 176.300 -0.147 0.000 1.010 229 R CA -0.992 55.227 56.100 0.199 0.000 0.897 229 R CB 1.518 31.884 30.300 0.111 0.000 1.236 229 R HN 0.630 nan 8.270 nan 0.000 0.466 230 L N 1.951 123.007 121.223 -0.277 0.000 2.436 230 L HA 0.264 4.603 4.340 -0.000 0.000 0.265 230 L C 0.817 177.590 176.870 -0.161 0.000 1.168 230 L CA -0.578 54.043 54.840 -0.366 0.000 0.815 230 L CB 1.386 43.240 42.059 -0.342 0.000 1.109 230 L HN 0.916 nan 8.230 nan 0.000 0.462 231 S N -0.116 115.498 115.700 -0.143 0.000 2.617 231 S HA 0.049 4.519 4.470 -0.000 0.000 0.259 231 S C 1.190 175.756 174.600 -0.057 0.000 1.301 231 S CA -0.204 57.949 58.200 -0.078 0.000 0.984 231 S CB 1.200 64.361 63.200 -0.065 0.000 0.954 231 S HN 0.745 nan 8.310 nan 0.000 0.572 232 S N -0.371 115.308 115.700 -0.034 0.000 2.383 232 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 232 S C 1.569 176.156 174.600 -0.021 0.000 1.026 232 S CA 1.126 59.313 58.200 -0.021 0.000 0.981 232 S CB -1.811 61.381 63.200 -0.013 0.000 0.818 232 S HN 0.992 nan 8.310 nan 0.000 0.472 233 D N 0.445 120.830 120.400 -0.025 0.000 2.363 233 D HA 0.360 5.000 4.640 -0.000 0.000 0.220 233 D C 1.626 177.909 176.300 -0.029 0.000 0.994 233 D CA 0.874 54.861 54.000 -0.022 0.000 0.890 233 D CB -1.317 nan 40.800 nan 0.000 0.906 233 D HN 1.136 nan 8.370 nan 0.000 0.530 234 G N -1.398 107.374 108.800 -0.046 0.000 2.175 234 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.265 234 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.265 234 G C 1.347 176.206 174.900 -0.067 0.000 0.979 234 G CA 1.500 46.562 45.100 -0.063 0.000 0.663 234 G HN 1.365 nan 8.290 nan 0.000 0.533 235 K N -0.945 119.422 120.400 -0.055 0.000 2.400 235 K HA 0.476 4.796 4.320 -0.000 0.000 0.194 235 K C 1.000 177.564 176.600 -0.060 0.000 1.033 235 K CA 1.650 57.910 56.287 -0.044 0.000 1.021 235 K CB 0.104 nan 32.500 nan 0.000 0.808 235 K HN 0.678 nan 8.250 nan 0.000 0.505 236 Q N -0.739 119.006 119.800 -0.091 0.000 2.359 236 Q HA 0.537 4.877 4.340 -0.000 0.000 0.274 236 Q C -1.167 174.722 176.000 -0.186 0.000 1.074 236 Q CA -0.715 55.024 55.803 -0.107 0.000 0.810 236 Q CB 2.552 31.247 28.738 -0.071 0.000 1.342 236 Q HN 0.324 nan 8.270 nan 0.000 0.427 237 I N 3.092 123.539 120.570 -0.204 0.000 2.352 237 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 237 I C -0.460 175.560 176.117 -0.163 0.000 1.036 237 I CA -0.631 60.507 61.300 -0.271 0.000 1.336 237 I CB 0.575 38.453 38.000 -0.203 0.000 1.407 237 I HN 0.371 nan 8.210 nan 0.000 0.497 238 I N 7.905 128.391 120.570 -0.140 0.000 2.315 238 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 238 I C 0.198 176.265 176.117 -0.083 0.000 1.006 238 I CA -0.649 60.591 61.300 -0.100 0.000 1.265 238 I CB 0.791 38.752 38.000 -0.067 0.000 1.387 238 I HN 0.362 nan 8.210 nan 0.000 0.475 239 I N 5.643 126.126 120.570 -0.144 0.000 2.378 239 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 239 I C -0.011 175.973 176.117 -0.223 0.000 0.992 239 I CA -0.352 60.861 61.300 -0.145 0.000 1.154 239 I CB 1.845 39.742 38.000 -0.172 0.000 1.315 239 I HN 0.462 nan 8.210 nan 0.000 0.448 240 T N 5.446 119.907 114.554 -0.154 0.000 2.779 240 T HA 0.707 5.056 4.350 -0.000 0.000 0.280 240 T C -0.228 174.389 174.700 -0.139 0.000 0.987 240 T CA -0.539 61.450 62.100 -0.186 0.000 0.966 240 T CB 1.600 70.397 68.868 -0.118 0.000 0.933 240 T HN 0.706 nan 8.240 nan 0.000 0.442 241 A N 2.556 125.269 122.820 -0.178 0.000 2.435 241 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 241 A C -0.091 177.508 177.584 0.024 0.000 1.064 241 A CA -0.842 51.192 52.037 -0.004 0.000 0.727 241 A CB 1.373 20.411 19.000 0.063 0.000 1.284 241 A HN 0.624 nan 8.150 nan 0.000 0.415 242 T N 2.493 117.114 114.554 0.112 0.000 2.744 242 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 242 T C 0.070 174.862 174.700 0.153 0.000 0.957 242 T CA -0.057 62.079 62.100 0.059 0.000 1.002 242 T CB 0.373 69.280 68.868 0.066 0.000 0.919 242 T HN 0.608 nan 8.240 nan 0.000 0.468 243 M N 4.295 123.949 119.600 0.090 0.000 2.217 243 M HA 0.307 4.787 4.480 -0.000 0.000 0.352 243 M C 0.556 176.903 176.300 0.077 0.000 1.376 243 M CA 0.204 55.553 55.300 0.082 0.000 1.107 243 M CB 0.194 32.774 32.600 -0.032 0.000 1.723 243 M HN 0.636 nan 8.290 nan 0.000 0.461 244 M N 2.789 122.439 119.600 0.083 0.000 2.461 244 M HA 0.419 4.899 4.480 -0.000 0.000 0.255 244 M C 0.864 177.178 176.300 0.024 0.000 1.137 244 M CA 0.438 55.771 55.300 0.054 0.000 1.086 244 M CB 0.321 32.953 32.600 0.053 0.000 1.356 244 M HN 0.906 nan 8.290 nan 0.000 0.487 245 G N 0.123 108.925 108.800 0.002 0.000 2.384 245 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.668 245 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.668 245 G C -0.914 173.961 174.900 -0.042 0.000 1.280 245 G CA -0.505 44.578 45.100 -0.027 0.000 0.992 245 G HN 0.115 nan 8.290 nan 0.000 0.512 246 T N -1.104 113.416 114.554 -0.056 0.000 2.918 246 T HA 0.714 5.064 4.350 -0.000 0.000 0.286 246 T C 1.373 176.066 174.700 -0.011 0.000 1.026 246 T CA 0.766 62.836 62.100 -0.051 0.000 1.031 246 T CB 1.426 70.227 68.868 -0.112 0.000 1.046 246 T HN 2.010 nan 8.240 nan 0.000 0.479 247 A N 3.576 126.414 122.820 0.030 0.000 2.218 247 A HA 0.314 4.634 4.320 -0.000 0.000 0.209 247 A C 0.652 178.219 177.584 -0.028 0.000 1.168 247 A CA 0.198 52.249 52.037 0.023 0.000 0.804 247 A CB -0.146 18.907 19.000 0.088 0.000 0.834 247 A HN 0.654 nan 8.150 nan 0.000 0.482 248 I N 1.976 122.530 120.570 -0.028 0.000 2.287 248 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 248 I C -0.754 175.360 176.117 -0.005 0.000 1.069 248 I CA -0.238 61.042 61.300 -0.033 0.000 1.237 248 I CB -0.233 37.752 38.000 -0.026 0.000 1.418 248 I HN 0.155 nan 8.210 nan 0.000 0.481 249 N N 7.573 126.272 118.700 -0.002 0.000 2.813 249 N HA 0.254 4.994 4.740 -0.000 0.000 0.282 249 N C -2.357 173.164 175.510 0.018 0.000 1.748 249 N CA -0.781 52.278 53.050 0.014 0.000 0.860 249 N CB 1.279 39.770 38.487 0.007 0.000 1.204 249 N HN 0.361 nan 8.380 nan 0.000 0.490 250 P HA 0.067 nan 4.420 nan 0.000 0.268 250 P C 0.478 177.793 177.300 0.025 0.000 1.205 250 P CA 0.072 63.187 63.100 0.025 0.000 0.771 250 P CB 1.026 32.748 31.700 0.037 0.000 0.858 251 K N 0.000 120.410 120.400 0.017 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 56.296 56.287 0.015 0.000 0.838 251 K CB 0.000 32.510 32.500 0.016 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543