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 1c5k_1_A DATA FIRST_RESID 35 DATA SEQUENCE GRPIGVVPFQ WAGPGAAPED IGGIVAADLR NSGKFNPLDR ARLPQQPGSA DATA SEQUENCE QEVQPAAWSA LGIDAVVVGQ VTPNPDGSYN VAYQLVDTGG APGTVLAQNS DATA SEQUENCE YKVNKQWLRY AGHTASDEVF EKLTGIKGAF RTRIAYVVQT NGGQFPYELR DATA SEQUENCE VSDYDGYNQF VVHRSPQPLM SPAWSPDGSK LAYVTFESGR SALVIQTLAN DATA SEQUENCE GAVRQVASFP RHNGAPAFSP DGSKLAFALS KTGSLNLYVM DLASGQIRQV DATA SEQUENCE TDGRSNNTEP TWFPDSQNLA FTSDQAGRPQ VYKVNINGGA PQRITWEGSQ DATA SEQUENCE NQDADVSSDG KFMVMVSSNG GQQHIAKQDL ATGGVQVLSS TFLDETPSLA DATA SEQUENCE PNGTMVIYSS SQGMGSVLNL VSTDGRFKAR LPATDGQVKF PAWSPYL 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 35 G C 0.000 174.881 174.900 -0.032 0.000 0.946 35 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 36 R N 2.005 122.418 120.500 -0.146 0.000 2.399 36 R HA 0.314 4.654 4.340 0.001 0.000 0.324 36 R C -2.172 174.179 176.300 0.084 0.000 1.030 36 R CA -0.972 55.057 56.100 -0.117 0.000 0.984 36 R CB 0.150 30.228 30.300 -0.370 0.000 0.961 36 R HN 0.183 nan 8.270 nan 0.000 0.433 37 P HA -0.011 nan 4.420 nan 0.000 0.265 37 P C -0.754 176.675 177.300 0.214 0.000 1.187 37 P CA 0.390 63.583 63.100 0.154 0.000 0.766 37 P CB 0.522 32.292 31.700 0.117 0.000 0.820 38 I N 1.150 121.852 120.570 0.220 0.000 2.785 38 I HA 0.505 4.675 4.170 0.001 0.000 0.293 38 I C -0.739 175.477 176.117 0.164 0.000 1.446 38 I CA -0.645 60.768 61.300 0.187 0.000 1.028 38 I CB 1.930 40.045 38.000 0.192 0.000 1.349 38 I HN 0.416 nan 8.210 nan 0.000 0.438 39 G N 5.913 114.781 108.800 0.113 0.000 2.343 39 G HA2 0.603 4.563 3.960 0.001 0.000 0.319 39 G HA3 0.603 4.563 3.960 0.001 0.000 0.319 39 G C -1.397 173.480 174.900 -0.039 0.000 1.126 39 G CA -0.344 44.837 45.100 0.135 0.000 0.889 39 G HN 0.370 nan 8.290 nan 0.000 0.457 40 V N 3.267 123.217 119.914 0.060 0.000 2.409 40 V HA 0.289 4.410 4.120 0.001 0.000 0.290 40 V C -0.079 176.080 176.094 0.109 0.000 1.017 40 V CA -0.702 61.620 62.300 0.036 0.000 0.841 40 V CB 1.524 33.355 31.823 0.015 0.000 1.003 40 V HN 0.561 nan 8.190 nan 0.000 0.426 41 V N 7.127 127.105 119.914 0.108 0.000 2.465 41 V HA 0.347 4.468 4.120 0.001 0.000 0.279 41 V C -2.150 174.096 176.094 0.254 0.000 1.045 41 V CA -2.132 60.272 62.300 0.174 0.000 0.938 41 V CB 1.686 33.578 31.823 0.116 0.000 0.986 41 V HN 0.695 nan 8.190 nan 0.000 0.467 42 P HA -0.013 nan 4.420 nan 0.000 0.261 42 P C -0.467 177.041 177.300 0.347 0.000 1.173 42 P CA 0.228 63.455 63.100 0.211 0.000 0.760 42 P CB 0.096 31.875 31.700 0.133 0.000 0.783 43 F N 1.632 121.600 119.950 0.030 0.000 2.450 43 F HA 0.133 4.661 4.527 0.001 0.000 0.339 43 F C 1.494 177.354 175.800 0.100 0.000 1.146 43 F CA -0.251 57.782 58.000 0.055 0.000 1.267 43 F CB -0.109 38.919 39.000 0.046 0.000 1.178 43 F HN 0.304 nan 8.300 nan 0.000 0.585 44 Q N 3.301 123.231 119.800 0.217 0.000 2.332 44 Q HA 0.043 4.383 4.340 0.001 0.000 0.263 44 Q C -0.989 175.215 176.000 0.341 0.000 0.979 44 Q CA -0.105 55.818 55.803 0.201 0.000 0.885 44 Q CB 0.719 29.508 28.738 0.086 0.000 1.218 44 Q HN 0.771 nan 8.270 nan 0.000 0.405 45 W N 3.791 125.139 121.300 0.080 0.000 2.532 45 W HA 0.622 5.282 4.660 0.001 0.000 0.321 45 W C -1.619 174.941 176.519 0.068 0.000 1.037 45 W CA -0.921 56.475 57.345 0.084 0.000 1.220 45 W CB 1.411 30.917 29.460 0.076 0.000 1.361 45 W HN 0.700 nan 8.180 nan 0.000 0.468 46 A N 5.284 127.804 122.820 -0.501 0.000 3.105 46 A HA 0.680 5.000 4.320 0.001 0.000 0.336 46 A C -0.150 176.837 177.584 -0.995 0.000 1.042 46 A CA 0.180 51.824 52.037 -0.655 0.000 0.851 46 A CB 0.187 19.034 19.000 -0.255 0.000 1.068 46 A HN 0.916 nan 8.150 nan 0.000 0.477 47 G N 0.282 108.192 108.800 -1.483 0.000 2.512 47 G HA2 0.483 4.443 3.960 0.001 0.000 0.186 47 G HA3 0.483 4.443 3.960 0.001 0.000 0.186 47 G C -3.024 171.635 174.900 -0.401 0.000 1.189 47 G CA -0.471 44.105 45.100 -0.873 0.000 0.994 47 G HN 0.066 nan 8.290 nan 0.000 0.506 48 P HA 0.317 nan 4.420 nan 0.000 0.254 48 P C 0.758 178.325 177.300 0.446 0.000 1.467 48 P CA 0.832 64.077 63.100 0.242 0.000 1.281 48 P CB -0.097 31.779 31.700 0.292 0.000 1.754 49 G N 3.451 112.430 108.800 0.300 0.000 2.945 49 G HA2 0.146 4.106 3.960 0.001 0.000 0.304 49 G HA3 0.146 4.106 3.960 0.001 0.000 0.304 49 G C 0.247 175.450 174.900 0.505 0.000 0.260 49 G CA 0.183 45.525 45.100 0.404 0.000 1.210 49 G HN 0.913 nan 8.290 nan 0.000 0.218 50 A N 0.979 124.127 122.820 0.547 0.000 2.203 50 A HA 0.454 4.775 4.320 0.001 0.000 0.335 50 A C 0.910 178.267 177.584 -0.379 0.000 1.146 50 A CA 0.252 52.334 52.037 0.076 0.000 0.628 50 A CB -1.380 17.659 19.000 0.065 0.000 1.787 50 A HN 2.822 nan 8.150 nan 0.000 0.321 51 A N 3.875 126.036 122.820 -1.098 0.000 2.547 51 A HA 0.513 4.834 4.320 0.001 0.000 0.233 51 A C -0.237 176.910 177.584 -0.729 0.000 1.067 51 A CA 0.172 51.309 52.037 -1.499 0.000 0.763 51 A CB -0.244 18.090 19.000 -1.111 0.000 1.007 51 A HN 0.832 nan 8.150 nan 0.000 0.506 52 P HA 0.124 nan 4.420 nan 0.000 0.229 52 P C -0.045 177.036 177.300 -0.366 0.000 1.160 52 P CA 1.079 63.934 63.100 -0.409 0.000 0.777 52 P CB 0.384 31.825 31.700 -0.432 0.000 0.814 53 E N -0.865 119.083 120.200 -0.420 0.000 2.335 53 E HA 0.180 4.531 4.350 0.001 0.000 0.280 53 E C -1.607 174.788 176.600 -0.340 0.000 0.918 53 E CA -0.571 55.620 56.400 -0.348 0.000 0.765 53 E CB 0.805 30.300 29.700 -0.340 0.000 1.218 53 E HN -0.281 nan 8.360 nan 0.000 0.425 54 D N 5.694 125.915 120.400 -0.299 0.000 2.435 54 D HA 0.071 4.712 4.640 0.001 0.000 0.230 54 D C 1.033 177.125 176.300 -0.346 0.000 1.215 54 D CA -0.022 53.816 54.000 -0.269 0.000 0.947 54 D CB 0.341 41.015 40.800 -0.210 0.000 1.048 54 D HN 0.446 nan 8.370 nan 0.000 0.512 55 I N 2.754 123.066 120.570 -0.430 0.000 2.226 55 I HA -0.140 4.031 4.170 0.001 0.000 0.245 55 I C 2.363 177.967 176.117 -0.856 0.000 1.100 55 I CA 0.884 61.787 61.300 -0.661 0.000 1.374 55 I CB -1.272 36.240 38.000 -0.814 0.000 1.057 55 I HN 0.413 nan 8.210 nan 0.000 0.413 56 G N 0.834 109.124 108.800 -0.850 0.000 2.418 56 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 56 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 56 G C 1.758 176.479 174.900 -0.298 0.000 1.158 56 G CA 0.864 45.654 45.100 -0.517 0.000 0.771 56 G HN 0.474 nan 8.290 nan 0.000 0.545 57 G N 0.927 109.575 108.800 -0.253 0.000 2.442 57 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 57 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 57 G C 1.752 176.518 174.900 -0.222 0.000 1.141 57 G CA 0.812 45.800 45.100 -0.188 0.000 0.763 57 G HN 0.461 nan 8.290 nan 0.000 0.554 58 I N 0.177 120.563 120.570 -0.306 0.000 2.286 58 I HA -0.109 4.062 4.170 0.001 0.000 0.245 58 I C 2.710 178.650 176.117 -0.296 0.000 1.104 58 I CA 0.346 61.463 61.300 -0.305 0.000 1.397 58 I CB -0.139 37.611 38.000 -0.417 0.000 1.072 58 I HN 0.020 nan 8.210 nan 0.000 0.417 59 V N 1.063 120.776 119.914 -0.335 0.000 2.358 59 V HA -0.264 3.856 4.120 0.001 0.000 0.246 59 V C 2.714 178.640 176.094 -0.280 0.000 1.047 59 V CA 1.931 64.040 62.300 -0.318 0.000 1.035 59 V CB -0.942 30.719 31.823 -0.270 0.000 0.658 59 V HN 0.472 nan 8.190 nan 0.000 0.452 60 A N 0.075 122.772 122.820 -0.205 0.000 1.877 60 A HA -0.121 4.200 4.320 0.001 0.000 0.216 60 A C 2.441 179.928 177.584 -0.162 0.000 1.186 60 A CA 2.125 54.075 52.037 -0.145 0.000 0.620 60 A CB -0.824 18.128 19.000 -0.081 0.000 0.822 60 A HN 0.557 nan 8.150 nan 0.000 0.443 61 A N 0.061 122.783 122.820 -0.163 0.000 1.877 61 A HA -0.199 4.121 4.320 0.001 0.000 0.216 61 A C 1.811 179.283 177.584 -0.187 0.000 1.186 61 A CA 1.967 53.917 52.037 -0.145 0.000 0.620 61 A CB -0.683 18.267 19.000 -0.083 0.000 0.822 61 A HN 0.465 nan 8.150 nan 0.000 0.443 62 D N 0.214 120.437 120.400 -0.294 0.000 2.092 62 D HA -0.152 4.489 4.640 0.001 0.000 0.193 62 D C 1.986 177.963 176.300 -0.540 0.000 0.994 62 D CA 1.360 54.983 54.000 -0.628 0.000 0.828 62 D CB -0.507 39.476 40.800 -1.362 0.000 0.963 62 D HN 0.445 nan 8.370 nan 0.000 0.450 63 L N 0.282 121.267 121.223 -0.396 0.000 2.042 63 L HA -0.164 4.177 4.340 0.001 0.000 0.210 63 L C 2.669 179.630 176.870 0.152 0.000 1.076 63 L CA 1.069 55.891 54.840 -0.029 0.000 0.749 63 L CB -0.369 41.549 42.059 -0.235 0.000 0.893 63 L HN 0.004 nan 8.230 nan 0.000 0.432 64 R N 0.331 120.792 120.500 -0.065 0.000 2.075 64 R HA -0.151 4.190 4.340 0.001 0.000 0.232 64 R C 2.131 178.168 176.300 -0.438 0.000 1.126 64 R CA 1.539 57.506 56.100 -0.221 0.000 0.963 64 R CB -0.095 29.978 30.300 -0.378 0.000 0.858 64 R HN 0.356 nan 8.270 nan 0.000 0.435 65 N N 0.437 118.932 118.700 -0.342 0.000 2.205 65 N HA -0.155 4.586 4.740 0.001 0.000 0.186 65 N C 1.663 177.289 175.510 0.193 0.000 1.015 65 N CA 1.821 54.811 53.050 -0.101 0.000 0.862 65 N CB -0.262 38.365 38.487 0.233 0.000 0.986 65 N HN 0.346 nan 8.380 nan 0.000 0.429 66 S N -1.228 114.625 115.700 0.255 0.000 2.522 66 S HA 0.130 4.601 4.470 0.001 0.000 0.227 66 S C 1.634 176.400 174.600 0.278 0.000 0.986 66 S CA 0.861 59.235 58.200 0.291 0.000 0.929 66 S CB -0.119 63.330 63.200 0.416 0.000 0.769 66 S HN 0.448 nan 8.310 nan 0.000 0.529 67 G N 1.701 110.646 108.800 0.243 0.000 2.245 67 G HA2 -0.303 3.657 3.960 0.001 0.000 0.264 67 G HA3 -0.303 3.657 3.960 0.001 0.000 0.264 67 G C 0.969 175.958 174.900 0.149 0.000 0.985 67 G CA 0.561 45.788 45.100 0.212 0.000 0.625 67 G HN 0.476 nan 8.290 nan 0.000 0.536 68 K N -0.566 119.958 120.400 0.208 0.000 2.365 68 K HA 0.327 4.648 4.320 0.001 0.000 0.197 68 K C 0.377 176.714 176.600 -0.438 0.000 1.042 68 K CA 0.594 56.849 56.287 -0.052 0.000 0.987 68 K CB 0.050 32.555 32.500 0.009 0.000 0.779 68 K HN 0.463 nan 8.250 nan 0.000 0.484 69 F N -0.267 119.753 119.950 0.118 0.000 2.603 69 F HA 0.316 4.844 4.527 0.001 0.000 0.317 69 F C 0.032 175.865 175.800 0.055 0.000 1.066 69 F CA -1.178 56.869 58.000 0.079 0.000 0.941 69 F CB 1.418 40.470 39.000 0.086 0.000 1.291 69 F HN -0.208 nan 8.300 nan 0.000 0.472 70 N N 2.138 120.986 118.700 0.247 0.000 2.851 70 N HA 0.408 5.149 4.740 0.001 0.000 0.248 70 N C -2.922 172.684 175.510 0.160 0.000 1.221 70 N CA -1.665 51.483 53.050 0.163 0.000 0.847 70 N CB 0.926 39.486 38.487 0.122 0.000 1.150 70 N HN 0.150 nan 8.380 nan 0.000 0.507 71 P HA -0.005 nan 4.420 nan 0.000 0.268 71 P C -0.403 176.965 177.300 0.113 0.000 1.204 71 P CA -0.379 62.787 63.100 0.111 0.000 0.768 71 P CB 0.699 32.430 31.700 0.052 0.000 0.842 72 L N 3.430 124.739 121.223 0.143 0.000 2.490 72 L HA 0.057 4.398 4.340 0.001 0.000 0.274 72 L C 0.399 177.331 176.870 0.103 0.000 1.201 72 L CA 0.313 55.232 54.840 0.131 0.000 0.869 72 L CB -0.395 41.773 42.059 0.181 0.000 1.123 72 L HN 0.335 nan 8.230 nan 0.000 0.484 73 D N 2.779 123.224 120.400 0.075 0.000 2.443 73 D HA 0.024 4.665 4.640 0.001 0.000 0.239 73 D C 1.115 177.451 176.300 0.060 0.000 1.136 73 D CA 0.198 54.235 54.000 0.062 0.000 0.879 73 D CB 0.782 41.611 40.800 0.050 0.000 1.195 73 D HN 0.443 nan 8.370 nan 0.000 0.443 74 R N 2.751 123.286 120.500 0.058 0.000 2.185 74 R HA -0.214 4.127 4.340 0.001 0.000 0.247 74 R C 1.663 177.988 176.300 0.042 0.000 1.159 74 R CA 1.225 57.361 56.100 0.060 0.000 0.988 74 R CB -0.360 29.968 30.300 0.047 0.000 0.871 74 R HN 0.530 nan 8.270 nan 0.000 0.458 75 A N 0.653 123.491 122.820 0.030 0.000 2.121 75 A HA -0.097 4.224 4.320 0.001 0.000 0.218 75 A C 1.756 179.340 177.584 -0.001 0.000 1.154 75 A CA 0.901 52.947 52.037 0.016 0.000 0.679 75 A CB -0.049 18.961 19.000 0.016 0.000 0.795 75 A HN 0.226 nan 8.150 nan 0.000 0.458 76 R N -1.146 119.350 120.500 -0.007 0.000 2.397 76 R HA 0.225 4.565 4.340 0.001 0.000 0.241 76 R C -0.802 175.433 176.300 -0.109 0.000 0.914 76 R CA -0.558 55.514 56.100 -0.045 0.000 1.071 76 R CB 0.137 30.417 30.300 -0.034 0.000 1.116 76 R HN 0.243 nan 8.270 nan 0.000 0.524 77 L N 3.411 124.588 121.223 -0.077 0.000 2.559 77 L HA 0.008 4.348 4.340 0.001 0.000 0.274 77 L C -1.047 175.665 176.870 -0.262 0.000 1.205 77 L CA -0.868 53.876 54.840 -0.160 0.000 0.907 77 L CB 0.223 42.320 42.059 0.063 0.000 1.153 77 L HN 0.000 nan 8.230 nan 0.000 0.490 78 P HA -0.067 nan 4.420 nan 0.000 0.241 78 P C -0.408 176.763 177.300 -0.215 0.000 1.191 78 P CA 0.538 63.386 63.100 -0.421 0.000 0.771 78 P CB 0.530 31.835 31.700 -0.659 0.000 0.929 79 Q N -2.160 117.587 119.800 -0.089 0.000 2.829 79 Q HA 0.321 4.662 4.340 0.001 0.000 0.296 79 Q C -1.323 174.820 176.000 0.239 0.000 0.893 79 Q CA -0.893 54.972 55.803 0.104 0.000 0.772 79 Q CB 0.288 29.126 28.738 0.167 0.000 1.489 79 Q HN -0.177 nan 8.270 nan 0.000 0.420 80 Q N 0.715 120.629 119.800 0.190 0.000 2.656 80 Q HA 0.319 4.659 4.340 0.001 0.000 0.389 80 Q C -2.278 173.808 176.000 0.144 0.000 0.883 80 Q CA -1.559 54.355 55.803 0.185 0.000 1.056 80 Q CB 1.097 29.915 28.738 0.133 0.000 1.391 80 Q HN 0.471 nan 8.270 nan 0.000 0.399 81 P HA -0.030 nan 4.420 nan 0.000 0.270 81 P C 0.431 177.748 177.300 0.028 0.000 1.227 81 P CA 0.301 63.449 63.100 0.080 0.000 0.788 81 P CB 0.957 32.703 31.700 0.076 0.000 0.926 82 G N -0.935 107.864 108.800 -0.001 0.000 3.324 82 G HA2 0.338 4.298 3.960 0.001 0.000 0.251 82 G HA3 0.338 4.298 3.960 0.001 0.000 0.251 82 G C 0.174 175.024 174.900 -0.084 0.000 1.072 82 G CA 0.422 45.500 45.100 -0.036 0.000 0.787 82 G HN 0.824 nan 8.290 nan 0.000 0.537 83 S N -2.151 113.498 115.700 -0.085 0.000 2.671 83 S HA 0.538 5.009 4.470 0.001 0.000 0.270 83 S C 0.041 174.581 174.600 -0.099 0.000 1.166 83 S CA 0.120 58.256 58.200 -0.107 0.000 0.868 83 S CB 0.824 63.972 63.200 -0.087 0.000 1.190 83 S HN 0.813 nan 8.310 nan 0.000 0.494 84 A N 0.230 122.990 122.820 -0.100 0.000 2.543 84 A HA 0.424 4.745 4.320 0.001 0.000 0.258 84 A C 0.866 178.413 177.584 -0.062 0.000 1.391 84 A CA 0.075 52.060 52.037 -0.087 0.000 1.066 84 A CB -1.157 17.787 19.000 -0.093 0.000 0.972 84 A HN 0.632 nan 8.150 nan 0.000 0.560 85 Q N -1.584 118.186 119.800 -0.051 0.000 2.451 85 Q HA 0.024 4.365 4.340 0.001 0.000 0.216 85 Q C 0.840 176.831 176.000 -0.015 0.000 0.746 85 Q CA 0.092 55.876 55.803 -0.031 0.000 0.940 85 Q CB 0.190 28.910 28.738 -0.030 0.000 1.311 85 Q HN 0.727 nan 8.270 nan 0.000 0.481 86 E N 1.277 121.469 120.200 -0.014 0.000 2.511 86 E HA 0.034 4.385 4.350 0.001 0.000 0.196 86 E C -0.059 176.560 176.600 0.031 0.000 1.066 86 E CA 0.125 56.532 56.400 0.012 0.000 0.871 86 E CB 0.498 30.207 29.700 0.015 0.000 0.863 86 E HN -0.028 nan 8.360 nan 0.000 0.520 87 V N 2.907 122.820 119.914 -0.002 0.000 2.397 87 V HA -0.029 4.091 4.120 0.001 0.000 0.262 87 V C 0.267 176.388 176.094 0.045 0.000 1.047 87 V CA 0.377 62.670 62.300 -0.011 0.000 1.003 87 V CB 0.731 32.495 31.823 -0.099 0.000 1.037 87 V HN 0.146 nan 8.190 nan 0.000 0.480 88 Q N 7.217 127.101 119.800 0.139 0.000 2.465 88 Q HA 0.276 4.617 4.340 0.001 0.000 0.237 88 Q C -1.735 174.407 176.000 0.236 0.000 1.051 88 Q CA -1.949 53.946 55.803 0.152 0.000 0.874 88 Q CB 1.866 30.690 28.738 0.143 0.000 1.207 88 Q HN 0.446 nan 8.270 nan 0.000 0.508 89 P HA -0.259 nan 4.420 nan 0.000 0.214 89 P C 0.965 178.385 177.300 0.200 0.000 1.172 89 P CA 2.181 65.382 63.100 0.168 0.000 0.925 89 P CB 0.256 32.008 31.700 0.087 0.000 0.793 90 A N -0.306 122.591 122.820 0.128 0.000 1.971 90 A HA -0.280 4.041 4.320 0.001 0.000 0.222 90 A C 2.328 179.965 177.584 0.088 0.000 1.182 90 A CA 2.620 54.713 52.037 0.093 0.000 0.649 90 A CB -1.736 17.299 19.000 0.059 0.000 0.818 90 A HN 0.252 nan 8.150 nan 0.000 0.458 91 A N -2.005 120.880 122.820 0.109 0.000 1.972 91 A HA -0.017 4.304 4.320 0.001 0.000 0.219 91 A C 1.822 179.333 177.584 -0.122 0.000 1.169 91 A CA 1.537 53.556 52.037 -0.030 0.000 0.635 91 A CB -0.533 18.439 19.000 -0.048 0.000 0.810 91 A HN 0.778 nan 8.150 nan 0.000 0.446 92 W N -1.736 119.577 121.300 0.021 0.000 3.434 92 W HA 0.168 4.829 4.660 0.001 0.000 0.238 92 W C 2.600 179.134 176.519 0.025 0.000 0.910 92 W CA 0.526 57.886 57.345 0.025 0.000 2.222 92 W CB -1.075 28.402 29.460 0.029 0.000 1.131 92 W HN 0.134 nan 8.180 nan 0.000 0.636 93 S N 0.808 116.683 115.700 0.292 0.000 2.455 93 S HA -0.335 4.136 4.470 0.001 0.000 0.252 93 S C 1.659 176.328 174.600 0.116 0.000 1.075 93 S CA 2.209 60.504 58.200 0.158 0.000 1.038 93 S CB -0.447 62.822 63.200 0.116 0.000 0.835 93 S HN 0.229 nan 8.310 nan 0.000 0.482 94 A N 0.906 123.792 122.820 0.110 0.000 1.859 94 A HA 0.382 4.702 4.320 0.001 0.000 0.212 94 A C 1.643 179.263 177.584 0.061 0.000 1.238 94 A CA 0.705 52.782 52.037 0.067 0.000 0.613 94 A CB -0.851 18.175 19.000 0.044 0.000 0.904 94 A HN 0.485 nan 8.150 nan 0.000 0.457 95 L N 1.099 122.355 121.223 0.055 0.000 3.668 95 L HA 0.039 4.379 4.340 0.001 0.000 0.273 95 L C 1.430 178.342 176.870 0.070 0.000 1.205 95 L CA 0.894 55.757 54.840 0.038 0.000 0.924 95 L CB -1.204 40.847 42.059 -0.013 0.000 1.297 95 L HN 0.683 nan 8.230 nan 0.000 0.418 96 G N 0.174 109.019 108.800 0.075 0.000 2.225 96 G HA2 -0.310 3.651 3.960 0.001 0.000 0.267 96 G HA3 -0.310 3.651 3.960 0.001 0.000 0.267 96 G C 0.187 175.152 174.900 0.108 0.000 1.024 96 G CA 0.278 45.424 45.100 0.077 0.000 0.784 96 G HN 0.416 nan 8.290 nan 0.000 0.507 97 I N 1.021 121.679 120.570 0.147 0.000 2.448 97 I HA 0.234 4.405 4.170 0.001 0.000 0.281 97 I C 0.067 176.279 176.117 0.158 0.000 1.027 97 I CA -0.774 60.636 61.300 0.184 0.000 1.111 97 I CB 1.561 39.743 38.000 0.303 0.000 1.236 97 I HN 0.159 nan 8.210 nan 0.000 0.452 98 D N 5.318 125.786 120.400 0.113 0.000 2.370 98 D HA 0.351 4.992 4.640 0.001 0.000 0.230 98 D C -0.000 176.334 176.300 0.058 0.000 1.143 98 D CA -0.150 53.899 54.000 0.082 0.000 0.834 98 D CB 0.755 41.594 40.800 0.065 0.000 0.944 98 D HN 0.429 nan 8.370 nan 0.000 0.504 99 A N -0.558 122.291 122.820 0.049 0.000 2.580 99 A HA 0.516 4.837 4.320 0.001 0.000 0.301 99 A C -1.600 175.932 177.584 -0.087 0.000 1.054 99 A CA -0.741 51.288 52.037 -0.013 0.000 0.751 99 A CB 1.162 20.177 19.000 0.025 0.000 1.275 99 A HN 0.023 nan 8.150 nan 0.000 0.403 100 V N 1.470 121.254 119.914 -0.216 0.000 2.914 100 V HA 0.729 4.849 4.120 0.001 0.000 0.314 100 V C -0.374 175.586 176.094 -0.224 0.000 1.084 100 V CA -0.701 61.374 62.300 -0.374 0.000 0.963 100 V CB 2.087 33.389 31.823 -0.869 0.000 1.025 100 V HN 0.874 nan 8.190 nan 0.000 0.432 101 V N 3.559 123.370 119.914 -0.170 0.000 2.495 101 V HA 0.668 4.789 4.120 0.001 0.000 0.298 101 V C -0.283 175.783 176.094 -0.046 0.000 1.031 101 V CA -0.504 61.771 62.300 -0.041 0.000 0.871 101 V CB 1.789 33.633 31.823 0.035 0.000 0.988 101 V HN 0.649 nan 8.190 nan 0.000 0.432 102 V N 3.908 123.761 119.914 -0.102 0.000 3.074 102 V HA 1.084 5.205 4.120 0.001 0.000 0.314 102 V C 0.074 175.795 176.094 -0.622 0.000 1.117 102 V CA 0.372 62.537 62.300 -0.226 0.000 1.014 102 V CB 2.233 33.935 31.823 -0.201 0.000 1.057 102 V HN 1.082 nan 8.190 nan 0.000 0.438 103 G N 2.845 111.032 108.800 -1.022 0.000 2.645 103 G HA2 0.696 4.656 3.960 0.001 0.000 0.292 103 G HA3 0.696 4.656 3.960 0.001 0.000 0.292 103 G C -2.143 172.312 174.900 -0.742 0.000 1.415 103 G CA -0.699 43.374 45.100 -1.712 0.000 0.785 103 G HN 0.853 nan 8.290 nan 0.000 0.483 104 Q N -0.943 118.629 119.800 -0.381 0.000 2.268 104 Q HA 0.561 4.902 4.340 0.001 0.000 0.266 104 Q C -1.255 174.869 176.000 0.206 0.000 1.006 104 Q CA -0.728 55.074 55.803 -0.001 0.000 0.824 104 Q CB 3.078 31.794 28.738 -0.038 0.000 1.306 104 Q HN 0.415 nan 8.270 nan 0.000 0.424 105 V N 2.202 122.325 119.914 0.348 0.000 2.350 105 V HA 0.667 4.787 4.120 0.001 0.000 0.285 105 V C -0.539 175.882 176.094 0.545 0.000 1.014 105 V CA -0.443 62.118 62.300 0.435 0.000 0.831 105 V CB 1.374 33.434 31.823 0.394 0.000 1.000 105 V HN 0.916 nan 8.190 nan 0.000 0.433 106 T N 4.123 118.919 114.554 0.404 0.000 2.841 106 T HA 0.651 5.001 4.350 0.001 0.000 0.283 106 T C -2.926 171.953 174.700 0.299 0.000 1.000 106 T CA -2.469 59.797 62.100 0.277 0.000 0.977 106 T CB 2.266 71.200 68.868 0.109 0.000 0.979 106 T HN 0.281 nan 8.240 nan 0.000 0.446 107 P HA 0.328 nan 4.420 nan 0.000 0.272 107 P C -0.593 176.671 177.300 -0.059 0.000 1.230 107 P CA -0.482 62.616 63.100 -0.004 0.000 0.788 107 P CB 0.476 32.150 31.700 -0.043 0.000 0.949 108 N N 1.610 120.226 118.700 -0.140 0.000 2.272 108 N HA 0.289 5.029 4.740 0.001 0.000 0.305 108 N C -1.929 173.530 175.510 -0.086 0.000 1.103 108 N CA -1.545 51.458 53.050 -0.078 0.000 0.791 108 N CB 1.304 39.763 38.487 -0.046 0.000 1.356 108 N HN 0.223 nan 8.380 nan 0.000 0.486 109 P HA -0.116 nan 4.420 nan 0.000 0.220 109 P C 0.362 177.640 177.300 -0.037 0.000 1.148 109 P CA 1.017 64.092 63.100 -0.042 0.000 0.803 109 P CB 0.248 31.931 31.700 -0.027 0.000 0.782 110 D N -1.494 118.888 120.400 -0.031 0.000 2.351 110 D HA -0.036 4.604 4.640 0.001 0.000 0.216 110 D C 1.478 177.765 176.300 -0.022 0.000 0.968 110 D CA 1.434 55.425 54.000 -0.016 0.000 0.899 110 D CB -0.570 40.229 40.800 -0.002 0.000 0.907 110 D HN 0.137 nan 8.370 nan 0.000 0.514 111 G N -0.830 107.932 108.800 -0.063 0.000 2.176 111 G HA2 -0.282 3.679 3.960 0.001 0.000 0.232 111 G HA3 -0.282 3.679 3.960 0.001 0.000 0.232 111 G C 0.573 175.392 174.900 -0.135 0.000 0.986 111 G CA 0.591 45.641 45.100 -0.084 0.000 0.643 111 G HN 0.581 nan 8.290 nan 0.000 0.522 112 S N -0.751 114.888 115.700 -0.101 0.000 2.607 112 S HA 0.860 5.330 4.470 0.001 0.000 0.272 112 S C -0.162 174.311 174.600 -0.212 0.000 1.166 112 S CA -0.413 57.777 58.200 -0.017 0.000 1.021 112 S CB 1.249 64.502 63.200 0.089 0.000 1.113 112 S HN 0.635 nan 8.310 nan 0.000 0.531 113 Y N -1.045 119.340 120.300 0.142 0.000 2.615 113 Y HA 0.539 5.089 4.550 0.001 0.000 0.341 113 Y C -0.525 175.471 175.900 0.159 0.000 1.089 113 Y CA -1.039 57.160 58.100 0.165 0.000 1.049 113 Y CB 1.749 40.320 38.460 0.185 0.000 1.296 113 Y HN 0.645 nan 8.280 nan 0.000 0.470 114 N N 0.258 119.163 118.700 0.342 0.000 2.443 114 N HA 0.608 5.349 4.740 0.001 0.000 0.269 114 N C -1.871 173.794 175.510 0.258 0.000 0.985 114 N CA -0.336 52.855 53.050 0.236 0.000 0.921 114 N CB 1.576 40.149 38.487 0.144 0.000 1.195 114 N HN 0.315 nan 8.380 nan 0.000 0.492 115 V N 1.755 121.825 119.914 0.259 0.000 2.384 115 V HA 0.861 4.982 4.120 0.001 0.000 0.287 115 V C -0.200 175.998 176.094 0.174 0.000 1.020 115 V CA -0.680 61.794 62.300 0.290 0.000 0.850 115 V CB 1.030 33.072 31.823 0.365 0.000 0.987 115 V HN 0.746 nan 8.190 nan 0.000 0.436 116 A N 5.071 127.970 122.820 0.131 0.000 2.435 116 A HA 0.974 5.294 4.320 0.001 0.000 0.304 116 A C -1.310 176.243 177.584 -0.051 0.000 1.064 116 A CA -0.589 51.413 52.037 -0.058 0.000 0.727 116 A CB 1.779 20.700 19.000 -0.133 0.000 1.284 116 A HN 1.161 nan 8.150 nan 0.000 0.415 117 Y N -0.532 119.677 120.300 -0.151 0.000 2.581 117 Y HA 0.826 5.377 4.550 0.001 0.000 0.345 117 Y C -0.878 174.919 175.900 -0.172 0.000 1.036 117 Y CA -1.066 56.910 58.100 -0.206 0.000 1.042 117 Y CB 1.432 39.948 38.460 0.092 0.000 1.289 117 Y HN 0.604 nan 8.280 nan 0.000 0.471 118 Q N 2.434 122.168 119.800 -0.109 0.000 2.315 118 Q HA 0.524 4.864 4.340 0.001 0.000 0.273 118 Q C -2.145 173.895 176.000 0.068 0.000 1.053 118 Q CA -0.787 54.930 55.803 -0.143 0.000 0.817 118 Q CB 3.078 31.699 28.738 -0.196 0.000 1.326 118 Q HN 0.804 nan 8.270 nan 0.000 0.423 119 L N 3.452 124.740 121.223 0.107 0.000 2.276 119 L HA 0.636 4.977 4.340 0.001 0.000 0.286 119 L C -1.153 175.713 176.870 -0.007 0.000 1.024 119 L CA -0.762 54.125 54.840 0.079 0.000 0.826 119 L CB 1.343 43.494 42.059 0.152 0.000 1.211 119 L HN 0.535 nan 8.230 nan 0.000 0.422 120 V N 1.418 121.293 119.914 -0.066 0.000 2.439 120 V HA 0.457 4.578 4.120 0.001 0.000 0.282 120 V C 0.030 176.088 176.094 -0.060 0.000 1.039 120 V CA -0.663 61.590 62.300 -0.078 0.000 0.913 120 V CB 1.452 33.198 31.823 -0.128 0.000 0.983 120 V HN 0.779 nan 8.190 nan 0.000 0.460 121 D N 4.602 124.984 120.400 -0.030 0.000 2.517 121 D HA 0.151 4.792 4.640 0.001 0.000 0.220 121 D C 1.132 177.430 176.300 -0.003 0.000 1.158 121 D CA 0.427 54.422 54.000 -0.008 0.000 0.992 121 D CB 0.799 41.601 40.800 0.002 0.000 1.058 121 D HN 0.942 nan 8.370 nan 0.000 0.516 122 T N 0.134 114.687 114.554 -0.001 0.000 5.978 122 T HA 0.239 4.590 4.350 0.001 0.000 0.355 122 T C 1.704 176.427 174.700 0.039 0.000 0.861 122 T CA 0.519 62.635 62.100 0.027 0.000 1.159 122 T CB -0.896 68.008 68.868 0.060 0.000 1.192 122 T HN 0.378 nan 8.240 nan 0.000 0.306 123 G N 1.315 110.149 108.800 0.057 0.000 2.689 123 G HA2 -0.334 3.627 3.960 0.001 0.000 0.371 123 G HA3 -0.334 3.627 3.960 0.001 0.000 0.371 123 G C 1.405 176.326 174.900 0.035 0.000 1.062 123 G CA 1.704 46.833 45.100 0.049 0.000 0.873 123 G HN 1.285 nan 8.290 nan 0.000 0.697 124 G N 0.647 109.464 108.800 0.029 0.000 2.838 124 G HA2 0.214 4.174 3.960 0.001 0.000 0.215 124 G HA3 0.214 4.174 3.960 0.001 0.000 0.215 124 G C 1.290 176.201 174.900 0.019 0.000 1.327 124 G CA 2.659 47.772 45.100 0.021 0.000 0.802 124 G HN 1.924 nan 8.290 nan 0.000 0.658 125 A N 2.063 124.892 122.820 0.015 0.000 3.079 125 A HA 0.610 4.930 4.320 0.001 0.000 0.315 125 A C -2.155 175.435 177.584 0.011 0.000 1.334 125 A CA -1.309 50.735 52.037 0.012 0.000 1.048 125 A CB 0.362 19.367 19.000 0.007 0.000 1.156 125 A HN 0.344 nan 8.150 nan 0.000 0.523 126 P HA 0.043 nan 4.420 nan 0.000 0.261 126 P C 1.062 178.367 177.300 0.009 0.000 1.173 126 P CA 2.081 65.193 63.100 0.019 0.000 0.760 126 P CB 0.782 32.501 31.700 0.031 0.000 0.783 127 G N 2.307 111.106 108.800 -0.001 0.000 2.284 127 G HA2 -0.213 3.747 3.960 0.001 0.000 0.230 127 G HA3 -0.213 3.747 3.960 0.001 0.000 0.230 127 G C 0.319 175.207 174.900 -0.020 0.000 1.021 127 G CA 0.221 45.315 45.100 -0.011 0.000 0.619 127 G HN 0.655 nan 8.290 nan 0.000 0.510 128 T N 1.054 115.599 114.554 -0.015 0.000 2.855 128 T HA 0.425 4.775 4.350 0.001 0.000 0.314 128 T C 0.352 175.036 174.700 -0.026 0.000 1.077 128 T CA 0.394 62.484 62.100 -0.017 0.000 1.095 128 T CB 2.308 71.171 68.868 -0.008 0.000 0.987 128 T HN 0.642 nan 8.240 nan 0.000 0.546 129 V N 3.529 123.426 119.914 -0.029 0.000 2.347 129 V HA 0.212 4.333 4.120 0.001 0.000 0.280 129 V C 0.953 177.036 176.094 -0.018 0.000 1.021 129 V CA -0.332 61.947 62.300 -0.035 0.000 0.847 129 V CB 1.033 32.823 31.823 -0.056 0.000 0.990 129 V HN 0.779 nan 8.190 nan 0.000 0.444 130 L N 3.853 125.076 121.223 0.000 0.000 2.375 130 L HA 0.541 4.881 4.340 0.001 0.000 0.215 130 L C 0.861 177.754 176.870 0.038 0.000 1.108 130 L CA 0.832 55.684 54.840 0.021 0.000 0.830 130 L CB 0.013 42.091 42.059 0.032 0.000 0.959 130 L HN 0.755 nan 8.230 nan 0.000 0.457 131 A N 0.114 122.961 122.820 0.045 0.000 2.581 131 A HA 0.611 4.932 4.320 0.001 0.000 0.294 131 A C -1.702 175.866 177.584 -0.027 0.000 1.035 131 A CA -0.556 51.524 52.037 0.071 0.000 0.684 131 A CB 1.339 20.453 19.000 0.191 0.000 1.282 131 A HN -0.014 nan 8.150 nan 0.000 0.417 132 Q N 1.781 121.441 119.800 -0.233 0.000 2.702 132 Q HA 0.705 5.045 4.340 0.001 0.000 0.289 132 Q C -2.012 173.573 176.000 -0.691 0.000 0.923 132 Q CA -0.571 54.798 55.803 -0.722 0.000 0.787 132 Q CB 1.560 30.049 28.738 -0.415 0.000 1.476 132 Q HN 1.101 nan 8.270 nan 0.000 0.402 133 N N -0.463 117.692 118.700 -0.908 0.000 3.533 133 N HA 0.511 5.251 4.740 0.001 0.000 0.229 133 N C -2.141 173.002 175.510 -0.613 0.000 1.418 133 N CA 0.176 52.905 53.050 -0.536 0.000 0.880 133 N CB 1.767 40.106 38.487 -0.246 0.000 1.415 133 N HN 0.673 nan 8.380 nan 0.000 0.491 134 S N 0.312 115.642 115.700 -0.618 0.000 2.536 134 S HA 0.805 5.276 4.470 0.001 0.000 0.271 134 S C -2.024 172.231 174.600 -0.575 0.000 1.134 134 S CA -0.415 57.459 58.200 -0.543 0.000 0.897 134 S CB 0.412 63.466 63.200 -0.243 0.000 1.094 134 S HN 0.354 nan 8.310 nan 0.000 0.473 135 Y N 1.458 121.828 120.300 0.116 0.000 2.477 135 Y HA 0.527 5.078 4.550 0.001 0.000 0.347 135 Y C -0.126 175.851 175.900 0.128 0.000 0.981 135 Y CA -1.019 57.155 58.100 0.122 0.000 1.033 135 Y CB 1.472 40.027 38.460 0.158 0.000 1.245 135 Y HN 0.626 nan 8.280 nan 0.000 0.455 136 K N 3.319 123.869 120.400 0.249 0.000 2.264 136 K HA 0.690 5.010 4.320 0.001 0.000 0.277 136 K C -1.264 175.450 176.600 0.190 0.000 1.067 136 K CA -0.493 55.907 56.287 0.187 0.000 0.900 136 K CB 0.464 33.032 32.500 0.114 0.000 1.124 136 K HN 0.643 nan 8.250 nan 0.000 0.469 137 V N 0.485 120.547 119.914 0.245 0.000 3.114 137 V HA 0.480 4.601 4.120 0.001 0.000 0.308 137 V C -0.732 175.566 176.094 0.341 0.000 1.168 137 V CA -1.273 61.180 62.300 0.255 0.000 1.015 137 V CB 1.783 33.800 31.823 0.324 0.000 1.050 137 V HN 0.739 nan 8.190 nan 0.000 0.433 138 N N 1.435 120.367 118.700 0.388 0.000 2.467 138 N HA 0.178 4.918 4.740 0.001 0.000 0.262 138 N C 1.121 176.866 175.510 0.391 0.000 1.234 138 N CA 0.242 53.530 53.050 0.398 0.000 0.952 138 N CB 1.737 40.478 38.487 0.425 0.000 1.158 138 N HN 0.988 nan 8.380 nan 0.000 0.463 139 K N 0.960 121.576 120.400 0.361 0.000 2.360 139 K HA -0.210 4.111 4.320 0.001 0.000 0.201 139 K C 1.305 177.934 176.600 0.047 0.000 1.046 139 K CA 1.273 57.668 56.287 0.180 0.000 0.940 139 K CB 0.105 32.738 32.500 0.222 0.000 0.748 139 K HN 0.340 nan 8.250 nan 0.000 0.465 140 Q N 0.468 120.291 119.800 0.039 0.000 2.167 140 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 140 Q C 0.242 176.059 176.000 -0.304 0.000 0.970 140 Q CA 1.435 57.120 55.803 -0.198 0.000 0.855 140 Q CB -0.056 28.471 28.738 -0.352 0.000 0.911 140 Q HN 0.610 nan 8.270 nan 0.000 0.438 141 W N -0.467 120.864 121.300 0.052 0.000 3.194 141 W HA 0.335 4.996 4.660 0.001 0.000 0.408 141 W C 0.815 177.395 176.519 0.102 0.000 1.072 141 W CA -0.424 56.973 57.345 0.087 0.000 1.953 141 W CB 0.028 29.523 29.460 0.058 0.000 1.091 141 W HN 0.046 nan 8.180 nan 0.000 0.699 142 L N 0.353 121.668 121.223 0.153 0.000 2.056 142 L HA -0.154 4.187 4.340 0.001 0.000 0.207 142 L C 2.579 179.430 176.870 -0.032 0.000 1.078 142 L CA 1.441 56.296 54.840 0.025 0.000 0.749 142 L CB -0.404 41.555 42.059 -0.166 0.000 0.901 142 L HN 0.023 nan 8.230 nan 0.000 0.433 143 R N -1.136 119.321 120.500 -0.071 0.000 2.092 143 R HA -0.212 4.129 4.340 0.001 0.000 0.231 143 R C 2.268 178.453 176.300 -0.191 0.000 1.119 143 R CA 1.571 57.539 56.100 -0.221 0.000 0.970 143 R CB -0.547 29.653 30.300 -0.166 0.000 0.864 143 R HN 0.303 nan 8.270 nan 0.000 0.440 144 Y N 1.446 121.775 120.300 0.048 0.000 2.181 144 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 144 Y C 2.305 178.234 175.900 0.047 0.000 1.146 144 Y CA 1.397 59.617 58.100 0.199 0.000 1.164 144 Y CB -0.275 38.433 38.460 0.413 0.000 0.982 144 Y HN 0.040 nan 8.280 nan 0.000 0.515 145 A N 0.079 122.949 122.820 0.084 0.000 1.933 145 A HA -0.072 4.249 4.320 0.001 0.000 0.218 145 A C 2.464 179.986 177.584 -0.103 0.000 1.175 145 A CA 1.571 53.582 52.037 -0.044 0.000 0.628 145 A CB -1.666 17.481 19.000 0.245 0.000 0.814 145 A HN 0.597 nan 8.150 nan 0.000 0.444 146 G N -1.214 107.480 108.800 -0.176 0.000 2.418 146 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 146 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 146 G C 1.450 176.170 174.900 -0.300 0.000 1.158 146 G CA 1.101 46.027 45.100 -0.289 0.000 0.771 146 G HN 0.670 nan 8.290 nan 0.000 0.545 147 H N 0.401 119.368 119.070 -0.171 0.000 2.462 147 H HA 0.015 4.572 4.556 0.001 0.000 0.292 147 H C 2.794 178.017 175.328 -0.176 0.000 1.049 147 H CA 1.450 57.419 56.048 -0.131 0.000 1.334 147 H CB -0.503 29.248 29.762 -0.019 0.000 1.404 147 H HN 0.264 nan 8.280 nan 0.000 0.544 148 T N 0.939 115.332 114.554 -0.269 0.000 2.737 148 T HA -0.071 4.279 4.350 0.001 0.000 0.265 148 T C 2.402 177.052 174.700 -0.083 0.000 1.038 148 T CA 1.212 63.119 62.100 -0.321 0.000 1.144 148 T CB -0.337 68.077 68.868 -0.757 0.000 0.866 148 T HN 0.426 nan 8.240 nan 0.000 0.434 149 A N 2.171 124.982 122.820 -0.016 0.000 1.865 149 A HA -0.142 4.179 4.320 0.001 0.000 0.217 149 A C 2.633 180.056 177.584 -0.269 0.000 1.191 149 A CA 2.430 54.376 52.037 -0.153 0.000 0.623 149 A CB -1.138 17.788 19.000 -0.123 0.000 0.826 149 A HN 0.606 nan 8.150 nan 0.000 0.444 150 S N -0.194 115.406 115.700 -0.167 0.000 2.399 150 S HA -0.203 4.267 4.470 0.001 0.000 0.231 150 S C 1.476 176.176 174.600 0.166 0.000 1.022 150 S CA 1.665 59.788 58.200 -0.129 0.000 0.983 150 S CB -0.538 62.447 63.200 -0.358 0.000 0.803 150 S HN 0.478 nan 8.310 nan 0.000 0.480 151 D N 1.485 122.025 120.400 0.234 0.000 2.144 151 D HA -0.003 4.638 4.640 0.001 0.000 0.200 151 D C 2.161 178.572 176.300 0.184 0.000 0.978 151 D CA 1.125 55.275 54.000 0.250 0.000 0.833 151 D CB -0.270 40.596 40.800 0.110 0.000 0.961 151 D HN 0.652 nan 8.370 nan 0.000 0.470 152 E N -0.056 120.206 120.200 0.103 0.000 2.028 152 E HA -0.099 4.251 4.350 0.001 0.000 0.191 152 E C 2.284 178.943 176.600 0.098 0.000 0.988 152 E CA 0.637 57.105 56.400 0.113 0.000 0.799 152 E CB 0.097 29.898 29.700 0.168 0.000 0.755 152 E HN 0.074 nan 8.360 nan 0.000 0.447 153 V N 1.211 121.121 119.914 -0.007 0.000 2.332 153 V HA -0.256 3.864 4.120 0.001 0.000 0.248 153 V C 2.047 178.185 176.094 0.074 0.000 1.055 153 V CA 1.749 64.038 62.300 -0.019 0.000 1.038 153 V CB -0.523 31.198 31.823 -0.170 0.000 0.651 153 V HN 0.220 nan 8.190 nan 0.000 0.450 154 F N 0.948 120.906 119.950 0.013 0.000 2.102 154 F HA -0.193 4.335 4.527 0.001 0.000 0.298 154 F C 2.528 178.411 175.800 0.138 0.000 1.105 154 F CA 2.365 60.444 58.000 0.132 0.000 1.239 154 F CB -0.156 39.000 39.000 0.261 0.000 0.991 154 F HN 0.176 nan 8.300 nan 0.000 0.474 155 E N -0.181 120.160 120.200 0.236 0.000 2.152 155 E HA -0.181 4.169 4.350 0.001 0.000 0.192 155 E C 2.257 178.880 176.600 0.037 0.000 0.983 155 E CA 0.633 57.093 56.400 0.100 0.000 0.818 155 E CB -0.047 29.726 29.700 0.122 0.000 0.758 155 E HN 0.258 nan 8.360 nan 0.000 0.467 156 K N 0.358 120.795 120.400 0.062 0.000 2.057 156 K HA -0.093 4.227 4.320 0.001 0.000 0.206 156 K C 2.152 178.772 176.600 0.034 0.000 1.050 156 K CA 0.861 57.179 56.287 0.051 0.000 0.935 156 K CB -0.020 32.525 32.500 0.074 0.000 0.715 156 K HN 0.251 nan 8.250 nan 0.000 0.439 157 L N 0.038 121.288 121.223 0.045 0.000 2.240 157 L HA -0.069 4.272 4.340 0.001 0.000 0.211 157 L C 2.247 179.118 176.870 0.000 0.000 1.106 157 L CA 1.436 56.317 54.840 0.069 0.000 0.793 157 L CB -0.361 41.819 42.059 0.201 0.000 0.927 157 L HN 0.275 nan 8.230 nan 0.000 0.446 158 T N -4.993 109.497 114.554 -0.107 0.000 2.985 158 T HA 0.242 4.593 4.350 0.001 0.000 0.254 158 T C 1.441 176.052 174.700 -0.148 0.000 1.021 158 T CA 0.507 62.481 62.100 -0.211 0.000 0.957 158 T CB 0.839 69.404 68.868 -0.505 0.000 1.047 158 T HN 0.352 nan 8.240 nan 0.000 0.511 159 G N 1.663 110.407 108.800 -0.093 0.000 2.153 159 G HA2 -0.200 3.761 3.960 0.001 0.000 0.252 159 G HA3 -0.200 3.761 3.960 0.001 0.000 0.252 159 G C -0.049 174.831 174.900 -0.034 0.000 0.994 159 G CA 0.410 45.483 45.100 -0.046 0.000 0.698 159 G HN 0.691 nan 8.290 nan 0.000 0.521 160 I N -0.101 120.439 120.570 -0.050 0.000 2.474 160 I HA 0.350 4.521 4.170 0.001 0.000 0.294 160 I C 0.544 176.760 176.117 0.165 0.000 1.005 160 I CA -1.067 60.266 61.300 0.055 0.000 1.113 160 I CB 1.876 39.933 38.000 0.095 0.000 1.289 160 I HN 0.053 nan 8.210 nan 0.000 0.436 161 K N 3.865 124.337 120.400 0.120 0.000 2.401 161 K HA 0.273 4.594 4.320 0.001 0.000 0.278 161 K C 0.328 177.002 176.600 0.123 0.000 1.018 161 K CA -0.119 56.208 56.287 0.068 0.000 0.981 161 K CB 0.777 33.198 32.500 -0.132 0.000 0.933 161 K HN 0.838 nan 8.250 nan 0.000 0.477 162 G N 1.752 110.584 108.800 0.054 0.000 2.569 162 G HA2 0.383 4.343 3.960 0.001 0.000 0.249 162 G HA3 0.383 4.343 3.960 0.001 0.000 0.249 162 G C -0.006 174.670 174.900 -0.373 0.000 1.216 162 G CA -0.159 44.727 45.100 -0.357 0.000 0.845 162 G HN 0.735 nan 8.290 nan 0.000 0.568 163 A N 0.654 122.990 122.820 -0.806 0.000 2.610 163 A HA 0.472 4.792 4.320 0.001 0.000 0.291 163 A C 0.906 178.190 177.584 -0.500 0.000 1.116 163 A CA -0.351 51.408 52.037 -0.463 0.000 0.963 163 A CB 0.093 18.781 19.000 -0.520 0.000 1.220 163 A HN 0.461 nan 8.150 nan 0.000 0.530 164 F N 0.258 120.027 119.950 -0.302 0.000 2.604 164 F HA 0.109 4.636 4.527 0.001 0.000 0.298 164 F C 1.935 177.616 175.800 -0.199 0.000 1.131 164 F CA 0.710 58.502 58.000 -0.348 0.000 1.457 164 F CB -0.120 38.770 39.000 -0.183 0.000 1.095 164 F HN 0.179 nan 8.300 nan 0.000 0.574 165 R N -0.013 120.534 120.500 0.080 0.000 2.466 165 R HA 0.129 4.470 4.340 0.001 0.000 0.279 165 R C 0.623 177.033 176.300 0.183 0.000 0.976 165 R CA 0.087 56.272 56.100 0.143 0.000 1.081 165 R CB -0.181 30.195 30.300 0.127 0.000 1.215 165 R HN 0.199 nan 8.270 nan 0.000 0.546 166 T N -1.788 112.859 114.554 0.154 0.000 2.849 166 T HA 0.470 4.821 4.350 0.001 0.000 0.276 166 T C 0.387 175.170 174.700 0.139 0.000 0.971 166 T CA -0.721 61.467 62.100 0.147 0.000 0.949 166 T CB 1.770 70.782 68.868 0.240 0.000 1.093 166 T HN 0.040 nan 8.240 nan 0.000 0.545 167 R N -0.469 120.029 120.500 -0.002 0.000 2.912 167 R HA 0.771 5.111 4.340 0.001 0.000 0.262 167 R C -0.657 175.608 176.300 -0.059 0.000 1.057 167 R CA -1.043 55.066 56.100 0.014 0.000 0.981 167 R CB 1.728 32.112 30.300 0.140 0.000 1.201 167 R HN 0.831 nan 8.270 nan 0.000 0.484 168 I N -1.954 118.688 120.570 0.119 0.000 2.785 168 I HA 0.862 5.032 4.170 0.001 0.000 0.302 168 I C -0.934 175.431 176.117 0.414 0.000 1.069 168 I CA -1.132 60.310 61.300 0.237 0.000 1.045 168 I CB 2.406 40.403 38.000 -0.005 0.000 1.236 168 I HN 0.586 nan 8.210 nan 0.000 0.429 169 A N 3.643 126.702 122.820 0.398 0.000 2.355 169 A HA 0.962 5.283 4.320 0.001 0.000 0.324 169 A C -1.290 176.330 177.584 0.060 0.000 1.117 169 A CA -0.483 51.505 52.037 -0.082 0.000 0.785 169 A CB 1.206 19.943 19.000 -0.437 0.000 1.254 169 A HN 0.973 nan 8.150 nan 0.000 0.453 170 Y N -1.996 118.266 120.300 -0.064 0.000 2.741 170 Y HA 0.624 5.175 4.550 0.001 0.000 0.339 170 Y C -1.329 174.571 175.900 -0.000 0.000 1.226 170 Y CA -1.477 56.629 58.100 0.009 0.000 1.072 170 Y CB 0.659 39.115 38.460 -0.006 0.000 1.331 170 Y HN 0.435 nan 8.280 nan 0.000 0.453 171 V N 2.339 122.440 119.914 0.310 0.000 2.417 171 V HA 0.642 4.763 4.120 0.001 0.000 0.291 171 V C -0.664 175.591 176.094 0.269 0.000 1.024 171 V CA -0.824 61.618 62.300 0.237 0.000 0.861 171 V CB 1.384 33.411 31.823 0.340 0.000 0.985 171 V HN 0.669 nan 8.190 nan 0.000 0.436 172 V N 4.760 124.785 119.914 0.186 0.000 2.417 172 V HA 0.414 4.535 4.120 0.001 0.000 0.291 172 V C -0.089 176.040 176.094 0.059 0.000 1.024 172 V CA -0.568 61.810 62.300 0.129 0.000 0.861 172 V CB 1.649 33.536 31.823 0.107 0.000 0.985 172 V HN 0.949 nan 8.190 nan 0.000 0.436 173 Q N 3.461 123.263 119.800 0.003 0.000 2.390 173 Q HA 0.406 4.747 4.340 0.001 0.000 0.249 173 Q C 0.379 176.296 176.000 -0.137 0.000 0.996 173 Q CA -0.426 55.280 55.803 -0.162 0.000 0.899 173 Q CB 1.246 29.875 28.738 -0.182 0.000 1.216 173 Q HN 0.985 nan 8.270 nan 0.000 0.465 174 T N 0.720 115.190 114.554 -0.139 0.000 2.833 174 T HA 0.258 4.608 4.350 0.001 0.000 0.312 174 T C 0.657 175.295 174.700 -0.103 0.000 1.085 174 T CA -0.527 61.518 62.100 -0.091 0.000 0.955 174 T CB 0.479 69.311 68.868 -0.058 0.000 1.353 174 T HN 0.608 nan 8.240 nan 0.000 0.544 175 N N 0.082 118.739 118.700 -0.071 0.000 2.273 175 N HA 0.234 4.974 4.740 0.001 0.000 0.231 175 N C 0.494 175.971 175.510 -0.056 0.000 1.134 175 N CA -0.142 52.868 53.050 -0.066 0.000 0.856 175 N CB 0.485 38.941 38.487 -0.051 0.000 1.068 175 N HN 0.803 nan 8.380 nan 0.000 0.510 176 G N -0.998 107.769 108.800 -0.055 0.000 2.448 176 G HA2 0.442 4.402 3.960 0.001 0.000 0.285 176 G HA3 0.442 4.402 3.960 0.001 0.000 0.285 176 G C 0.878 175.742 174.900 -0.061 0.000 1.176 176 G CA -0.394 44.684 45.100 -0.035 0.000 0.852 176 G HN 0.093 nan 8.290 nan 0.000 0.530 177 G N -0.626 108.137 108.800 -0.061 0.000 2.545 177 G HA2 -0.042 3.919 3.960 0.001 0.000 0.212 177 G HA3 -0.042 3.919 3.960 0.001 0.000 0.212 177 G C 1.332 176.146 174.900 -0.145 0.000 1.144 177 G CA 0.384 45.430 45.100 -0.091 0.000 0.813 177 G HN 0.572 nan 8.290 nan 0.000 0.531 178 Q N -0.757 118.932 119.800 -0.185 0.000 2.020 178 Q HA 0.071 4.412 4.340 0.001 0.000 0.198 178 Q C -0.016 175.563 176.000 -0.702 0.000 0.974 178 Q CA 0.750 56.280 55.803 -0.454 0.000 0.829 178 Q CB 0.022 28.464 28.738 -0.494 0.000 0.894 178 Q HN 0.448 nan 8.270 nan 0.000 0.433 179 F N -0.354 119.583 119.950 -0.022 0.000 2.449 179 F HA 0.310 4.837 4.527 0.001 0.000 0.329 179 F C -1.958 173.809 175.800 -0.055 0.000 1.245 179 F CA -2.094 55.896 58.000 -0.017 0.000 1.193 179 F CB 1.235 40.211 39.000 -0.039 0.000 1.425 179 F HN 0.071 nan 8.300 nan 0.000 0.544 180 P HA -0.159 nan 4.420 nan 0.000 0.216 180 P C -0.374 176.735 177.300 -0.318 0.000 1.150 180 P CA 1.480 64.427 63.100 -0.255 0.000 0.837 180 P CB 0.019 31.422 31.700 -0.496 0.000 0.786 181 Y N 0.178 120.512 120.300 0.056 0.000 2.327 181 Y HA 0.341 4.891 4.550 0.001 0.000 0.336 181 Y C 0.769 176.672 175.900 0.005 0.000 1.035 181 Y CA -0.346 57.781 58.100 0.044 0.000 1.165 181 Y CB 0.578 39.076 38.460 0.063 0.000 1.181 181 Y HN -0.124 nan 8.280 nan 0.000 0.494 182 E N 3.530 123.794 120.200 0.107 0.000 2.256 182 E HA 0.330 4.681 4.350 0.001 0.000 0.268 182 E C -1.383 175.180 176.600 -0.062 0.000 0.877 182 E CA -0.856 55.539 56.400 -0.008 0.000 0.757 182 E CB 2.652 32.331 29.700 -0.035 0.000 1.183 182 E HN 0.508 nan 8.360 nan 0.000 0.418 183 L N 4.017 125.145 121.223 -0.159 0.000 2.265 183 L HA 0.439 4.780 4.340 0.001 0.000 0.288 183 L C -0.424 176.222 176.870 -0.373 0.000 1.058 183 L CA -0.115 54.547 54.840 -0.296 0.000 0.809 183 L CB 0.290 42.067 42.059 -0.470 0.000 1.179 183 L HN 0.487 nan 8.230 nan 0.000 0.429 184 R N 3.223 123.386 120.500 -0.561 0.000 2.919 184 R HA 0.783 5.124 4.340 0.001 0.000 0.260 184 R C -1.468 174.230 176.300 -1.003 0.000 1.067 184 R CA -0.900 54.760 56.100 -0.733 0.000 1.003 184 R CB 2.587 32.459 30.300 -0.713 0.000 1.192 184 R HN 0.350 nan 8.270 nan 0.000 0.488 185 V N 0.656 119.959 119.914 -1.019 0.000 2.925 185 V HA 0.562 4.683 4.120 0.001 0.000 0.311 185 V C -0.698 175.057 176.094 -0.566 0.000 1.104 185 V CA -0.451 61.355 62.300 -0.823 0.000 0.954 185 V CB 2.186 33.447 31.823 -0.937 0.000 1.022 185 V HN 1.060 nan 8.190 nan 0.000 0.427 186 S N 1.426 117.056 115.700 -0.117 0.000 2.656 186 S HA 0.595 5.066 4.470 0.001 0.000 0.273 186 S C -1.449 173.214 174.600 0.104 0.000 1.168 186 S CA -1.017 57.213 58.200 0.050 0.000 0.817 186 S CB 1.865 65.137 63.200 0.120 0.000 1.146 186 S HN 0.523 nan 8.310 nan 0.000 0.475 187 D N 0.866 121.330 120.400 0.107 0.000 2.361 187 D HA 0.178 4.819 4.640 0.001 0.000 0.239 187 D C 1.147 177.408 176.300 -0.064 0.000 1.200 187 D CA 0.011 54.063 54.000 0.088 0.000 0.915 187 D CB 0.039 40.915 40.800 0.127 0.000 1.170 187 D HN 0.748 nan 8.370 nan 0.000 0.444 188 Y N 0.466 120.674 120.300 -0.154 0.000 2.315 188 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 188 Y C 1.101 176.845 175.900 -0.260 0.000 1.154 188 Y CA 1.450 59.324 58.100 -0.377 0.000 1.229 188 Y CB -0.518 37.703 38.460 -0.399 0.000 0.980 188 Y HN 0.232 nan 8.280 nan 0.000 0.540 189 D N -0.662 119.055 120.400 -1.139 0.000 2.319 189 D HA 0.181 4.821 4.640 0.001 0.000 0.230 189 D C 1.811 177.884 176.300 -0.379 0.000 1.094 189 D CA 0.416 53.920 54.000 -0.827 0.000 0.856 189 D CB -0.205 40.159 40.800 -0.727 0.000 0.915 189 D HN 0.584 nan 8.370 nan 0.000 0.517 190 G N -0.855 107.746 108.800 -0.332 0.000 2.199 190 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 190 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 190 G C -0.085 174.605 174.900 -0.351 0.000 0.982 190 G CA 0.249 45.136 45.100 -0.355 0.000 0.632 190 G HN 0.406 nan 8.290 nan 0.000 0.529 191 Y N 0.094 120.346 120.300 -0.080 0.000 2.374 191 Y HA 0.575 5.125 4.550 0.001 0.000 0.322 191 Y C 1.350 177.260 175.900 0.016 0.000 1.275 191 Y CA -0.248 57.835 58.100 -0.029 0.000 1.307 191 Y CB 0.647 39.090 38.460 -0.028 0.000 1.282 191 Y HN 0.156 nan 8.280 nan 0.000 0.509 192 N N 1.171 119.989 118.700 0.197 0.000 2.746 192 N HA -0.200 4.540 4.740 0.001 0.000 0.250 192 N C -0.795 174.813 175.510 0.163 0.000 1.055 192 N CA 0.658 53.791 53.050 0.137 0.000 0.699 192 N CB -0.800 37.755 38.487 0.114 0.000 0.919 192 N HN 0.799 nan 8.380 nan 0.000 0.548 193 Q N -0.047 119.822 119.800 0.115 0.000 2.312 193 Q HA 0.604 4.945 4.340 0.001 0.000 0.236 193 Q C -0.167 175.923 176.000 0.150 0.000 0.965 193 Q CA -0.407 55.441 55.803 0.074 0.000 0.894 193 Q CB 0.872 29.638 28.738 0.046 0.000 1.225 193 Q HN 0.287 nan 8.270 nan 0.000 0.478 194 F N -2.075 117.846 119.950 -0.048 0.000 2.631 194 F HA 0.615 5.142 4.527 0.001 0.000 0.308 194 F C -1.692 174.051 175.800 -0.096 0.000 1.097 194 F CA -1.436 56.527 58.000 -0.061 0.000 0.952 194 F CB 0.991 39.961 39.000 -0.051 0.000 1.307 194 F HN 0.272 nan 8.300 nan 0.000 0.450 195 V N 3.101 123.066 119.914 0.085 0.000 2.465 195 V HA 0.220 4.341 4.120 0.001 0.000 0.279 195 V C 0.567 176.690 176.094 0.050 0.000 1.045 195 V CA -0.332 61.945 62.300 -0.039 0.000 0.938 195 V CB 1.083 32.887 31.823 -0.031 0.000 0.986 195 V HN 0.913 nan 8.190 nan 0.000 0.467 196 V N 3.070 122.941 119.914 -0.073 0.000 2.492 196 V HA 0.109 4.229 4.120 0.001 0.000 0.241 196 V C 0.383 176.513 176.094 0.058 0.000 1.041 196 V CA 1.052 63.352 62.300 0.001 0.000 1.057 196 V CB -0.282 31.456 31.823 -0.142 0.000 0.711 196 V HN 0.960 nan 8.190 nan 0.000 0.468 197 H N -0.181 118.800 119.070 -0.148 0.000 3.029 197 H HA 0.562 5.118 4.556 0.001 0.000 0.358 197 H C -0.600 174.676 175.328 -0.086 0.000 1.129 197 H CA -0.796 55.188 56.048 -0.107 0.000 1.230 197 H CB 1.196 30.901 29.762 -0.094 0.000 1.827 197 H HN 0.095 nan 8.280 nan 0.000 0.530 198 R N 2.772 122.940 120.500 -0.553 0.000 2.474 198 R HA 0.613 4.954 4.340 0.001 0.000 0.295 198 R C -0.819 175.221 176.300 -0.433 0.000 0.980 198 R CA -0.843 55.030 56.100 -0.378 0.000 0.934 198 R CB 1.948 32.043 30.300 -0.341 0.000 1.101 198 R HN 0.516 nan 8.270 nan 0.000 0.469 199 S N 1.684 117.396 115.700 0.021 0.000 2.546 199 S HA 0.426 4.896 4.470 0.001 0.000 0.274 199 S C -2.328 172.508 174.600 0.393 0.000 1.121 199 S CA -1.717 56.611 58.200 0.215 0.000 0.887 199 S CB 1.814 65.115 63.200 0.168 0.000 1.094 199 S HN 0.301 nan 8.310 nan 0.000 0.474 200 P HA 0.155 nan 4.420 nan 0.000 0.227 200 P C -0.401 177.046 177.300 0.245 0.000 1.161 200 P CA 0.663 63.843 63.100 0.133 0.000 0.788 200 P CB 0.223 31.903 31.700 -0.033 0.000 0.822 201 Q N -0.729 119.190 119.800 0.198 0.000 2.351 201 Q HA 0.420 4.761 4.340 0.001 0.000 0.273 201 Q C -2.628 173.164 176.000 -0.347 0.000 1.077 201 Q CA -3.014 52.803 55.803 0.024 0.000 0.843 201 Q CB -0.113 28.669 28.738 0.073 0.000 1.367 201 Q HN -0.079 nan 8.270 nan 0.000 0.449 202 P HA -0.008 nan 4.420 nan 0.000 0.263 202 P C -0.739 176.407 177.300 -0.257 0.000 1.175 202 P CA 0.695 63.154 63.100 -1.068 0.000 0.761 202 P CB 0.350 31.608 31.700 -0.737 0.000 0.794 203 L N 4.164 125.287 121.223 -0.167 0.000 2.362 203 L HA 0.643 4.983 4.340 0.001 0.000 0.271 203 L C 0.223 177.070 176.870 -0.040 0.000 1.002 203 L CA -0.582 54.285 54.840 0.044 0.000 0.818 203 L CB 1.496 43.601 42.059 0.076 0.000 1.298 203 L HN 0.337 nan 8.230 nan 0.000 0.420 204 M N -0.289 119.225 119.600 -0.144 0.000 2.721 204 M HA 0.424 4.904 4.480 0.001 0.000 0.271 204 M C -0.127 175.901 176.300 -0.452 0.000 1.259 204 M CA -0.924 53.979 55.300 -0.662 0.000 0.835 204 M CB 1.963 33.964 32.600 -0.998 0.000 1.689 204 M HN 0.364 nan 8.290 nan 0.000 0.470 205 S N -0.104 115.193 115.700 -0.671 0.000 3.405 205 S HA -0.084 4.387 4.470 0.001 0.000 0.373 205 S C -2.446 172.177 174.600 0.039 0.000 0.939 205 S CA -0.064 58.056 58.200 -0.133 0.000 1.295 205 S CB -2.063 61.091 63.200 -0.076 0.000 0.919 205 S HN 0.517 nan 8.310 nan 0.000 0.535 206 P HA 0.547 nan 4.420 nan 0.000 0.272 206 P C -0.479 176.885 177.300 0.108 0.000 1.223 206 P CA -0.205 62.924 63.100 0.048 0.000 0.784 206 P CB 0.671 32.311 31.700 -0.101 0.000 0.923 207 A N 1.741 124.637 122.820 0.127 0.000 2.465 207 A HA 0.508 4.828 4.320 0.001 0.000 0.292 207 A C -1.661 176.118 177.584 0.326 0.000 1.041 207 A CA -0.622 51.591 52.037 0.292 0.000 0.718 207 A CB 0.524 19.745 19.000 0.368 0.000 1.266 207 A HN 0.385 nan 8.150 nan 0.000 0.403 208 W N 2.233 123.668 121.300 0.225 0.000 2.261 208 W HA 0.465 5.125 4.660 0.001 0.000 0.323 208 W C 1.101 177.494 176.519 -0.211 0.000 1.243 208 W CA 0.491 57.867 57.345 0.052 0.000 1.210 208 W CB 1.218 30.708 29.460 0.051 0.000 1.149 208 W HN 0.807 nan 8.180 nan 0.000 0.562 209 S N 3.186 118.662 115.700 -0.372 0.000 2.592 209 S HA 0.185 4.655 4.470 0.001 0.000 0.271 209 S C -1.290 173.158 174.600 -0.253 0.000 1.326 209 S CA -1.082 56.541 58.200 -0.963 0.000 1.024 209 S CB 1.235 63.870 63.200 -0.941 0.000 0.921 209 S HN 0.445 nan 8.310 nan 0.000 0.527 210 P HA -0.144 nan 4.420 nan 0.000 0.223 210 P C 0.542 177.821 177.300 -0.035 0.000 1.144 210 P CA 1.226 64.290 63.100 -0.060 0.000 0.783 210 P CB -0.135 31.539 31.700 -0.044 0.000 0.771 211 D N -1.653 118.720 120.400 -0.045 0.000 2.349 211 D HA 0.037 4.678 4.640 0.001 0.000 0.215 211 D C 1.443 177.764 176.300 0.035 0.000 1.016 211 D CA 0.706 54.704 54.000 -0.004 0.000 0.870 211 D CB -0.574 40.220 40.800 -0.011 0.000 0.917 211 D HN 0.209 nan 8.370 nan 0.000 0.524 212 G N 1.480 110.320 108.800 0.066 0.000 2.168 212 G HA2 -0.381 3.579 3.960 0.001 0.000 0.263 212 G HA3 -0.381 3.579 3.960 0.001 0.000 0.263 212 G C 1.088 176.151 174.900 0.271 0.000 0.977 212 G CA 0.924 46.136 45.100 0.187 0.000 0.659 212 G HN 0.570 nan 8.290 nan 0.000 0.533 213 S N -1.376 114.411 115.700 0.146 0.000 2.503 213 S HA 0.425 4.895 4.470 0.001 0.000 0.217 213 S C 0.787 175.445 174.600 0.096 0.000 0.999 213 S CA 0.965 59.239 58.200 0.124 0.000 0.914 213 S CB 0.528 63.767 63.200 0.064 0.000 0.782 213 S HN 0.622 nan 8.310 nan 0.000 0.520 214 K N 0.336 120.764 120.400 0.047 0.000 2.482 214 K HA 0.652 4.973 4.320 0.001 0.000 0.257 214 K C -1.626 174.948 176.600 -0.044 0.000 0.969 214 K CA -0.703 55.585 56.287 0.001 0.000 0.842 214 K CB 2.077 34.570 32.500 -0.011 0.000 1.359 214 K HN 0.057 nan 8.250 nan 0.000 0.441 215 L N 1.496 122.710 121.223 -0.015 0.000 2.362 215 L HA 0.621 4.962 4.340 0.001 0.000 0.275 215 L C -0.580 176.427 176.870 0.229 0.000 0.998 215 L CA -1.019 53.813 54.840 -0.014 0.000 0.820 215 L CB 1.998 43.928 42.059 -0.215 0.000 1.270 215 L HN 0.758 nan 8.230 nan 0.000 0.415 216 A N 3.223 126.252 122.820 0.348 0.000 2.306 216 A HA 0.819 5.140 4.320 0.001 0.000 0.314 216 A C -1.202 176.501 177.584 0.199 0.000 1.164 216 A CA -0.222 51.948 52.037 0.221 0.000 0.822 216 A CB 0.711 19.813 19.000 0.170 0.000 1.130 216 A HN 0.693 nan 8.150 nan 0.000 0.496 217 Y N -1.249 119.010 120.300 -0.069 0.000 2.713 217 Y HA 0.631 5.182 4.550 0.001 0.000 0.335 217 Y C -1.264 174.548 175.900 -0.147 0.000 1.222 217 Y CA -1.516 56.523 58.100 -0.102 0.000 1.061 217 Y CB 0.629 39.030 38.460 -0.100 0.000 1.314 217 Y HN 0.413 nan 8.280 nan 0.000 0.453 218 V N 1.703 121.623 119.914 0.011 0.000 2.435 218 V HA 0.686 4.807 4.120 0.001 0.000 0.290 218 V C -0.264 175.825 176.094 -0.008 0.000 1.030 218 V CA -0.158 62.058 62.300 -0.141 0.000 0.881 218 V CB 1.277 33.008 31.823 -0.154 0.000 0.983 218 V HN 0.922 nan 8.190 nan 0.000 0.445 219 T N 3.425 117.889 114.554 -0.150 0.000 2.893 219 T HA 0.604 4.955 4.350 0.001 0.000 0.293 219 T C -0.454 174.131 174.700 -0.191 0.000 1.027 219 T CA -0.249 61.847 62.100 -0.007 0.000 0.988 219 T CB 0.984 69.889 68.868 0.061 0.000 1.043 219 T HN 0.355 nan 8.240 nan 0.000 0.461 220 F N 1.840 121.760 119.950 -0.050 0.000 2.647 220 F HA 0.361 4.888 4.527 0.001 0.000 0.300 220 F C 1.833 177.618 175.800 -0.026 0.000 1.106 220 F CA -0.424 57.546 58.000 -0.051 0.000 1.313 220 F CB 0.306 39.264 39.000 -0.070 0.000 1.007 220 F HN 0.672 nan 8.300 nan 0.000 0.536 221 E N 0.148 120.421 120.200 0.121 0.000 2.058 221 E HA -0.227 4.124 4.350 0.001 0.000 0.194 221 E C 2.236 178.878 176.600 0.071 0.000 0.997 221 E CA 1.813 58.281 56.400 0.114 0.000 0.801 221 E CB -0.214 29.571 29.700 0.143 0.000 0.746 221 E HN 0.345 nan 8.360 nan 0.000 0.450 222 S N -0.971 114.740 115.700 0.019 0.000 2.547 222 S HA 0.039 4.509 4.470 0.001 0.000 0.235 222 S C 1.562 176.168 174.600 0.009 0.000 0.980 222 S CA 0.786 58.983 58.200 -0.005 0.000 0.941 222 S CB 0.275 63.441 63.200 -0.056 0.000 0.763 222 S HN 0.468 nan 8.310 nan 0.000 0.532 223 G N 0.970 109.799 108.800 0.047 0.000 2.376 223 G HA2 -0.216 3.745 3.960 0.001 0.000 0.208 223 G HA3 -0.216 3.745 3.960 0.001 0.000 0.208 223 G C 0.157 175.125 174.900 0.114 0.000 1.032 223 G CA -0.049 45.096 45.100 0.075 0.000 0.641 223 G HN 0.740 nan 8.290 nan 0.000 0.503 224 R N 1.078 121.589 120.500 0.019 0.000 2.923 224 R HA 0.665 5.005 4.340 0.001 0.000 0.252 224 R C 0.824 176.918 176.300 -0.344 0.000 1.130 224 R CA 0.261 56.340 56.100 -0.034 0.000 1.043 224 R CB 1.185 31.452 30.300 -0.056 0.000 1.205 224 R HN 0.587 nan 8.270 nan 0.000 0.495 225 S N 0.464 115.835 115.700 -0.548 0.000 2.564 225 S HA 0.562 5.032 4.470 0.001 0.000 0.278 225 S C -0.502 173.753 174.600 -0.575 0.000 1.333 225 S CA -0.351 57.266 58.200 -0.972 0.000 1.048 225 S CB 1.386 64.100 63.200 -0.811 0.000 0.900 225 S HN 0.690 nan 8.310 nan 0.000 0.505 226 A N 3.074 125.549 122.820 -0.575 0.000 2.520 226 A HA 0.671 4.992 4.320 0.001 0.000 0.298 226 A C -0.933 176.387 177.584 -0.439 0.000 1.051 226 A CA -0.951 50.831 52.037 -0.424 0.000 0.690 226 A CB 1.119 19.917 19.000 -0.337 0.000 1.281 226 A HN 0.875 nan 8.150 nan 0.000 0.402 227 L N 2.585 123.548 121.223 -0.434 0.000 2.287 227 L HA 0.709 5.050 4.340 0.001 0.000 0.287 227 L C -0.123 176.489 176.870 -0.431 0.000 1.022 227 L CA -0.942 53.626 54.840 -0.455 0.000 0.814 227 L CB 1.379 43.112 42.059 -0.544 0.000 1.217 227 L HN 0.701 nan 8.230 nan 0.000 0.420 228 V N 1.487 121.100 119.914 -0.502 0.000 3.102 228 V HA 0.652 4.773 4.120 0.001 0.000 0.312 228 V C -0.618 175.225 176.094 -0.419 0.000 1.135 228 V CA -0.711 61.304 62.300 -0.474 0.000 1.022 228 V CB 2.613 34.088 31.823 -0.579 0.000 1.056 228 V HN 0.584 nan 8.190 nan 0.000 0.436 229 I N 2.318 122.746 120.570 -0.236 0.000 2.436 229 I HA 0.537 4.707 4.170 0.001 0.000 0.289 229 I C -0.549 175.543 176.117 -0.041 0.000 1.010 229 I CA -0.320 60.947 61.300 -0.056 0.000 1.098 229 I CB 1.854 39.892 38.000 0.064 0.000 1.266 229 I HN 0.827 nan 8.210 nan 0.000 0.434 230 Q N 4.403 124.229 119.800 0.043 0.000 2.340 230 Q HA 0.423 4.763 4.340 0.001 0.000 0.268 230 Q C -1.134 174.899 176.000 0.055 0.000 1.031 230 Q CA -0.600 55.236 55.803 0.055 0.000 0.804 230 Q CB 2.107 30.932 28.738 0.145 0.000 1.286 230 Q HN 0.584 nan 8.270 nan 0.000 0.448 231 T N 5.142 119.717 114.554 0.036 0.000 2.761 231 T HA 0.178 4.529 4.350 0.001 0.000 0.296 231 T C 1.528 176.257 174.700 0.049 0.000 0.934 231 T CA -0.164 61.960 62.100 0.040 0.000 1.091 231 T CB 0.452 69.338 68.868 0.030 0.000 0.896 231 T HN 0.615 nan 8.240 nan 0.000 0.515 232 L N 2.478 123.741 121.223 0.068 0.000 2.042 232 L HA -0.164 4.176 4.340 0.001 0.000 0.210 232 L C 2.871 179.790 176.870 0.081 0.000 1.076 232 L CA 1.525 56.426 54.840 0.101 0.000 0.749 232 L CB -0.678 41.480 42.059 0.166 0.000 0.893 232 L HN 0.766 nan 8.230 nan 0.000 0.432 233 A N -0.279 122.577 122.820 0.060 0.000 1.898 233 A HA -0.231 4.090 4.320 0.001 0.000 0.216 233 A C 2.064 179.658 177.584 0.016 0.000 1.181 233 A CA 2.141 54.196 52.037 0.029 0.000 0.620 233 A CB -0.670 18.349 19.000 0.031 0.000 0.819 233 A HN 0.514 nan 8.150 nan 0.000 0.442 234 N N -2.212 116.501 118.700 0.022 0.000 2.305 234 N HA 0.166 4.907 4.740 0.001 0.000 0.179 234 N C 1.183 176.701 175.510 0.013 0.000 1.019 234 N CA 0.757 53.815 53.050 0.014 0.000 0.869 234 N CB 0.181 38.676 38.487 0.013 0.000 1.000 234 N HN 0.555 nan 8.380 nan 0.000 0.431 235 G N 0.385 109.198 108.800 0.021 0.000 2.176 235 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 235 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 235 G C 0.162 175.060 174.900 -0.004 0.000 0.979 235 G CA 0.215 45.325 45.100 0.016 0.000 0.641 235 G HN 0.580 nan 8.290 nan 0.000 0.530 236 A N -0.300 122.519 122.820 -0.002 0.000 2.498 236 A HA 0.577 4.897 4.320 0.001 0.000 0.239 236 A C 0.397 177.964 177.584 -0.028 0.000 1.068 236 A CA 0.837 52.864 52.037 -0.015 0.000 0.766 236 A CB 0.829 19.825 19.000 -0.007 0.000 1.003 236 A HN 1.205 nan 8.150 nan 0.000 0.497 237 V N 3.810 123.693 119.914 -0.052 0.000 2.487 237 V HA 0.444 4.565 4.120 0.001 0.000 0.298 237 V C 0.324 176.366 176.094 -0.087 0.000 1.028 237 V CA -0.606 61.643 62.300 -0.084 0.000 0.860 237 V CB 1.534 33.278 31.823 -0.131 0.000 0.991 237 V HN 0.963 nan 8.190 nan 0.000 0.427 238 R N 4.094 124.540 120.500 -0.089 0.000 2.255 238 R HA 0.400 4.741 4.340 0.001 0.000 0.326 238 R C -0.648 175.571 176.300 -0.136 0.000 0.986 238 R CA -0.670 55.378 56.100 -0.086 0.000 0.847 238 R CB 1.002 31.274 30.300 -0.047 0.000 1.111 238 R HN 0.621 nan 8.270 nan 0.000 0.452 239 Q N 3.538 123.253 119.800 -0.141 0.000 2.295 239 Q HA 0.101 4.441 4.340 0.001 0.000 0.259 239 Q C 0.641 176.533 176.000 -0.180 0.000 0.976 239 Q CA -0.051 55.643 55.803 -0.182 0.000 0.923 239 Q CB 1.841 30.479 28.738 -0.166 0.000 1.185 239 Q HN 0.564 nan 8.270 nan 0.000 0.410 240 V N 0.659 120.438 119.914 -0.225 0.000 2.599 240 V HA 0.358 4.478 4.120 0.001 0.000 0.237 240 V C 0.505 176.448 176.094 -0.252 0.000 1.081 240 V CA 0.931 63.103 62.300 -0.214 0.000 1.107 240 V CB 0.025 31.705 31.823 -0.239 0.000 0.808 240 V HN 0.717 nan 8.190 nan 0.000 0.486 241 A N -0.816 121.800 122.820 -0.339 0.000 2.488 241 A HA 0.744 5.065 4.320 0.001 0.000 0.298 241 A C -0.303 177.081 177.584 -0.332 0.000 1.044 241 A CA 0.256 52.097 52.037 -0.328 0.000 0.693 241 A CB 1.979 20.810 19.000 -0.281 0.000 1.272 241 A HN 0.110 nan 8.150 nan 0.000 0.402 242 S N 1.678 117.159 115.700 -0.365 0.000 2.828 242 S HA 0.450 4.920 4.470 0.001 0.000 0.240 242 S C -0.556 173.905 174.600 -0.233 0.000 0.912 242 S CA -0.400 57.631 58.200 -0.281 0.000 1.100 242 S CB -0.754 62.279 63.200 -0.277 0.000 1.271 242 S HN 0.501 nan 8.310 nan 0.000 0.476 243 F N 2.272 122.098 119.950 -0.206 0.000 2.587 243 F HA 0.310 4.837 4.527 0.001 0.000 0.327 243 F C -1.685 174.039 175.800 -0.127 0.000 1.232 243 F CA -1.311 56.596 58.000 -0.154 0.000 1.353 243 F CB -0.491 38.409 39.000 -0.167 0.000 1.156 243 F HN 0.166 nan 8.300 nan 0.000 0.599 244 P HA 0.228 nan 4.420 nan 0.000 0.269 244 P C -0.554 176.779 177.300 0.055 0.000 1.209 244 P CA 0.361 63.492 63.100 0.052 0.000 0.776 244 P CB 0.704 32.436 31.700 0.052 0.000 0.876 245 R N -0.176 120.351 120.500 0.045 0.000 4.201 245 R HA -0.169 4.172 4.340 0.001 0.000 0.237 245 R C -0.577 175.770 176.300 0.077 0.000 0.241 245 R CA 0.353 56.496 56.100 0.072 0.000 0.851 245 R CB -1.744 28.600 30.300 0.072 0.000 1.146 245 R HN 0.676 nan 8.270 nan 0.000 0.485 246 H N 1.270 120.348 119.070 0.013 0.000 2.527 246 H HA 0.533 5.090 4.556 0.001 0.000 0.321 246 H C -0.642 174.666 175.328 -0.034 0.000 1.087 246 H CA 0.097 56.147 56.048 0.002 0.000 1.337 246 H CB 0.563 30.362 29.762 0.061 0.000 1.440 246 H HN 0.359 nan 8.280 nan 0.000 0.490 247 N N 3.517 121.836 118.700 -0.635 0.000 2.354 247 N HA 0.500 5.241 4.740 0.001 0.000 0.287 247 N C -0.735 174.378 175.510 -0.661 0.000 1.016 247 N CA -0.459 52.309 53.050 -0.471 0.000 0.871 247 N CB 2.342 40.587 38.487 -0.403 0.000 1.299 247 N HN 0.782 nan 8.380 nan 0.000 0.482 248 G N -0.205 108.402 108.800 -0.322 0.000 2.490 248 G HA2 0.509 4.469 3.960 0.001 0.000 0.308 248 G HA3 0.509 4.469 3.960 0.001 0.000 0.308 248 G C -1.027 173.902 174.900 0.048 0.000 1.286 248 G CA 0.006 45.006 45.100 -0.166 0.000 0.825 248 G HN 0.661 nan 8.290 nan 0.000 0.479 249 A N 0.016 122.891 122.820 0.091 0.000 2.466 249 A HA -0.019 4.302 4.320 0.001 0.000 0.295 249 A C -1.568 176.104 177.584 0.147 0.000 1.465 249 A CA 1.165 53.283 52.037 0.135 0.000 0.744 249 A CB -1.748 17.351 19.000 0.164 0.000 1.098 249 A HN 0.792 nan 8.150 nan 0.000 0.402 250 P HA 0.563 nan 4.420 nan 0.000 0.276 250 P C -0.320 177.091 177.300 0.185 0.000 1.244 250 P CA 0.448 63.632 63.100 0.139 0.000 0.801 250 P CB 1.586 33.300 31.700 0.024 0.000 1.006 251 A N 1.969 124.919 122.820 0.217 0.000 2.491 251 A HA 0.573 4.894 4.320 0.001 0.000 0.293 251 A C -1.168 176.695 177.584 0.464 0.000 1.047 251 A CA -0.512 51.752 52.037 0.379 0.000 0.735 251 A CB 0.409 19.645 19.000 0.394 0.000 1.281 251 A HN 0.283 nan 8.150 nan 0.000 0.398 252 F N 2.056 122.193 119.950 0.313 0.000 2.399 252 F HA 0.446 4.973 4.527 0.001 0.000 0.342 252 F C 1.541 177.161 175.800 -0.300 0.000 1.106 252 F CA 0.467 58.528 58.000 0.102 0.000 1.196 252 F CB 1.553 40.589 39.000 0.060 0.000 1.163 252 F HN 0.635 nan 8.300 nan 0.000 0.547 253 S N 2.641 117.912 115.700 -0.715 0.000 2.572 253 S HA 0.166 4.636 4.470 0.001 0.000 0.279 253 S C -2.029 172.265 174.600 -0.510 0.000 1.341 253 S CA -1.046 56.240 58.200 -1.523 0.000 1.043 253 S CB 1.019 63.243 63.200 -1.627 0.000 0.887 253 S HN 0.396 nan 8.310 nan 0.000 0.516 254 P HA -0.088 nan 4.420 nan 0.000 0.222 254 P C 0.692 177.934 177.300 -0.096 0.000 1.147 254 P CA 1.231 64.266 63.100 -0.109 0.000 0.790 254 P CB -0.141 31.542 31.700 -0.027 0.000 0.780 255 D N -1.993 118.322 120.400 -0.141 0.000 2.340 255 D HA 0.074 4.715 4.640 0.001 0.000 0.220 255 D C 1.530 177.789 176.300 -0.067 0.000 1.039 255 D CA 0.652 54.602 54.000 -0.082 0.000 0.866 255 D CB -0.942 39.815 40.800 -0.072 0.000 0.913 255 D HN 0.204 nan 8.370 nan 0.000 0.523 256 G N 0.292 109.045 108.800 -0.078 0.000 2.234 256 G HA2 -0.383 3.577 3.960 0.001 0.000 0.260 256 G HA3 -0.383 3.577 3.960 0.001 0.000 0.260 256 G C 1.225 176.133 174.900 0.014 0.000 0.987 256 G CA 0.907 45.999 45.100 -0.013 0.000 0.625 256 G HN 0.742 nan 8.290 nan 0.000 0.532 257 S N -0.725 114.951 115.700 -0.039 0.000 2.527 257 S HA 0.418 4.888 4.470 0.001 0.000 0.222 257 S C 0.790 175.383 174.600 -0.012 0.000 0.985 257 S CA 1.294 59.484 58.200 -0.016 0.000 0.921 257 S CB 0.347 63.531 63.200 -0.027 0.000 0.772 257 S HN 0.670 nan 8.310 nan 0.000 0.529 258 K N -0.215 120.146 120.400 -0.066 0.000 2.512 258 K HA 0.643 4.964 4.320 0.001 0.000 0.263 258 K C -2.040 174.559 176.600 -0.002 0.000 0.966 258 K CA -0.847 55.425 56.287 -0.026 0.000 0.851 258 K CB 1.948 34.426 32.500 -0.037 0.000 1.395 258 K HN 0.106 nan 8.250 nan 0.000 0.440 259 L N 1.166 122.438 121.223 0.081 0.000 2.385 259 L HA 0.730 5.070 4.340 0.001 0.000 0.273 259 L C -1.445 175.561 176.870 0.226 0.000 0.990 259 L CA -0.212 54.661 54.840 0.055 0.000 0.821 259 L CB 1.824 43.804 42.059 -0.131 0.000 1.279 259 L HN 0.820 nan 8.230 nan 0.000 0.412 260 A N 4.194 127.219 122.820 0.342 0.000 2.325 260 A HA 0.938 5.258 4.320 0.001 0.000 0.333 260 A C -1.123 176.518 177.584 0.096 0.000 1.155 260 A CA -0.307 51.778 52.037 0.080 0.000 0.814 260 A CB 0.719 19.689 19.000 -0.050 0.000 1.206 260 A HN 0.855 nan 8.150 nan 0.000 0.482 261 F N -1.706 118.251 119.950 0.012 0.000 2.926 261 F HA 0.776 5.303 4.527 0.001 0.000 0.321 261 F C -0.481 175.336 175.800 0.027 0.000 1.168 261 F CA -0.869 57.130 58.000 -0.002 0.000 0.890 261 F CB 1.003 39.980 39.000 -0.040 0.000 1.357 261 F HN 0.868 nan 8.300 nan 0.000 0.468 262 A N 1.571 124.606 122.820 0.358 0.000 2.343 262 A HA 0.855 5.175 4.320 0.001 0.000 0.316 262 A C -1.617 176.125 177.584 0.264 0.000 1.104 262 A CA -0.734 51.465 52.037 0.270 0.000 0.768 262 A CB 1.070 20.175 19.000 0.174 0.000 1.213 262 A HN 0.776 nan 8.150 nan 0.000 0.456 263 L N 2.053 123.409 121.223 0.223 0.000 2.346 263 L HA 0.507 4.848 4.340 0.001 0.000 0.274 263 L C 0.924 177.851 176.870 0.095 0.000 1.007 263 L CA -0.496 54.338 54.840 -0.009 0.000 0.818 263 L CB 2.470 44.204 42.059 -0.542 0.000 1.284 263 L HN 0.812 nan 8.230 nan 0.000 0.424 264 S N -0.534 115.212 115.700 0.077 0.000 2.574 264 S HA 0.023 4.493 4.470 0.001 0.000 0.242 264 S C 1.111 175.743 174.600 0.055 0.000 0.982 264 S CA -0.550 57.706 58.200 0.093 0.000 0.977 264 S CB -0.199 63.075 63.200 0.122 0.000 0.814 264 S HN 0.762 nan 8.310 nan 0.000 0.464 265 K N 1.453 121.856 120.400 0.005 0.000 2.442 265 K HA -0.098 4.223 4.320 0.001 0.000 0.198 265 K C 1.450 178.065 176.600 0.026 0.000 1.044 265 K CA 1.652 57.942 56.287 0.006 0.000 0.948 265 K CB -0.940 31.532 32.500 -0.047 0.000 0.762 265 K HN 0.482 nan 8.250 nan 0.000 0.472 266 T N -3.955 110.626 114.554 0.044 0.000 3.081 266 T HA 0.322 4.672 4.350 0.001 0.000 0.250 266 T C 1.415 176.134 174.700 0.032 0.000 1.100 266 T CA 0.230 62.355 62.100 0.042 0.000 1.038 266 T CB 0.530 69.428 68.868 0.050 0.000 0.962 266 T HN 0.477 nan 8.240 nan 0.000 0.516 267 G N 0.946 109.767 108.800 0.036 0.000 2.316 267 G HA2 -0.064 3.897 3.960 0.001 0.000 0.203 267 G HA3 -0.064 3.897 3.960 0.001 0.000 0.203 267 G C 0.177 175.095 174.900 0.030 0.000 0.999 267 G CA 0.063 45.181 45.100 0.029 0.000 0.649 267 G HN 1.466 nan 8.290 nan 0.000 0.489 268 S N -0.329 115.392 115.700 0.034 0.000 2.550 268 S HA 0.739 5.209 4.470 0.001 0.000 0.270 268 S C -0.373 174.258 174.600 0.051 0.000 1.145 268 S CA -0.827 57.393 58.200 0.033 0.000 0.852 268 S CB 1.818 65.026 63.200 0.014 0.000 1.119 268 S HN 0.857 nan 8.310 nan 0.000 0.465 269 L N 2.908 124.167 121.223 0.060 0.000 2.525 269 L HA 0.330 4.671 4.340 0.001 0.000 0.278 269 L C 0.572 177.468 176.870 0.044 0.000 1.218 269 L CA 0.270 55.161 54.840 0.086 0.000 0.878 269 L CB -0.067 42.049 42.059 0.096 0.000 1.127 269 L HN 0.664 nan 8.230 nan 0.000 0.492 270 N N 2.482 121.226 118.700 0.072 0.000 2.494 270 N HA 0.494 5.234 4.740 0.001 0.000 0.270 270 N C -1.190 174.232 175.510 -0.147 0.000 1.285 270 N CA -0.706 52.280 53.050 -0.107 0.000 0.812 270 N CB 2.275 40.634 38.487 -0.213 0.000 1.557 270 N HN 0.320 nan 8.380 nan 0.000 0.487 271 L N 1.939 122.918 121.223 -0.408 0.000 2.331 271 L HA 0.399 4.740 4.340 0.001 0.000 0.278 271 L C -0.941 175.550 176.870 -0.631 0.000 1.106 271 L CA -0.181 54.403 54.840 -0.426 0.000 0.824 271 L CB -0.044 41.677 42.059 -0.562 0.000 1.142 271 L HN 0.417 nan 8.230 nan 0.000 0.443 272 Y N 1.616 121.609 120.300 -0.512 0.000 2.512 272 Y HA 0.603 5.154 4.550 0.001 0.000 0.348 272 Y C -0.166 175.273 175.900 -0.769 0.000 0.990 272 Y CA -0.957 56.789 58.100 -0.591 0.000 1.033 272 Y CB 2.244 40.324 38.460 -0.633 0.000 1.259 272 Y HN 0.120 nan 8.280 nan 0.000 0.461 273 V N 4.103 123.816 119.914 -0.335 0.000 2.588 273 V HA 0.437 4.557 4.120 0.001 0.000 0.304 273 V C -0.521 175.525 176.094 -0.081 0.000 1.042 273 V CA -0.933 61.244 62.300 -0.205 0.000 0.877 273 V CB 1.879 33.695 31.823 -0.013 0.000 0.996 273 V HN 0.831 nan 8.190 nan 0.000 0.425 274 M N 3.485 123.093 119.600 0.013 0.000 2.268 274 M HA 0.512 4.993 4.480 0.001 0.000 0.344 274 M C -0.693 175.667 176.300 0.100 0.000 1.106 274 M CA -0.523 54.849 55.300 0.120 0.000 1.010 274 M CB 1.353 34.110 32.600 0.261 0.000 1.649 274 M HN 0.824 nan 8.290 nan 0.000 0.443 275 D N 3.935 124.384 120.400 0.082 0.000 2.336 275 D HA 0.196 4.836 4.640 0.001 0.000 0.249 275 D C 0.811 177.151 176.300 0.065 0.000 1.213 275 D CA -0.160 53.878 54.000 0.064 0.000 0.870 275 D CB 0.650 41.481 40.800 0.052 0.000 1.076 275 D HN 0.705 nan 8.370 nan 0.000 0.483 276 L N 3.446 124.709 121.223 0.066 0.000 2.217 276 L HA -0.029 4.312 4.340 0.001 0.000 0.211 276 L C 2.235 179.138 176.870 0.055 0.000 1.107 276 L CA 0.795 55.677 54.840 0.071 0.000 0.783 276 L CB -0.295 41.824 42.059 0.099 0.000 0.919 276 L HN 0.532 nan 8.230 nan 0.000 0.442 277 A N -0.321 122.526 122.820 0.045 0.000 2.067 277 A HA -0.091 4.229 4.320 0.001 0.000 0.217 277 A C 2.190 179.793 177.584 0.031 0.000 1.156 277 A CA 1.487 53.545 52.037 0.035 0.000 0.683 277 A CB -0.191 18.826 19.000 0.028 0.000 0.808 277 A HN 0.469 nan 8.150 nan 0.000 0.455 278 S N -3.274 112.447 115.700 0.035 0.000 2.701 278 S HA 0.422 4.893 4.470 0.001 0.000 0.242 278 S C 1.322 175.944 174.600 0.036 0.000 1.025 278 S CA 1.040 59.259 58.200 0.032 0.000 1.016 278 S CB -0.041 63.177 63.200 0.030 0.000 0.977 278 S HN 1.764 nan 8.310 nan 0.000 0.546 279 G N 1.311 110.137 108.800 0.044 0.000 2.205 279 G HA2 -0.392 3.568 3.960 0.001 0.000 0.269 279 G HA3 -0.392 3.568 3.960 0.001 0.000 0.269 279 G C 0.063 175.004 174.900 0.068 0.000 0.977 279 G CA 0.812 45.941 45.100 0.049 0.000 0.652 279 G HN 0.783 nan 8.290 nan 0.000 0.539 280 Q N 0.173 120.011 119.800 0.064 0.000 2.361 280 Q HA 0.554 4.894 4.340 0.001 0.000 0.276 280 Q C 0.328 176.385 176.000 0.095 0.000 1.022 280 Q CA 0.392 56.237 55.803 0.071 0.000 0.898 280 Q CB 0.253 29.023 28.738 0.053 0.000 1.246 280 Q HN 0.483 nan 8.270 nan 0.000 0.410 281 I N 4.355 124.991 120.570 0.111 0.000 2.465 281 I HA 0.505 4.676 4.170 0.001 0.000 0.291 281 I C -0.165 176.007 176.117 0.092 0.000 1.014 281 I CA -0.877 60.500 61.300 0.128 0.000 1.093 281 I CB 1.664 39.794 38.000 0.217 0.000 1.267 281 I HN 0.471 nan 8.210 nan 0.000 0.431 282 R N 4.272 124.801 120.500 0.048 0.000 2.740 282 R HA 0.425 4.766 4.340 0.001 0.000 0.282 282 R C -0.903 175.359 176.300 -0.063 0.000 0.969 282 R CA -0.820 55.281 56.100 0.002 0.000 0.918 282 R CB 2.734 33.019 30.300 -0.025 0.000 1.175 282 R HN 0.629 nan 8.270 nan 0.000 0.464 283 Q N 1.443 121.155 119.800 -0.146 0.000 2.241 283 Q HA 0.282 4.623 4.340 0.001 0.000 0.254 283 Q C -0.317 175.450 176.000 -0.389 0.000 0.917 283 Q CA -0.313 55.218 55.803 -0.453 0.000 0.919 283 Q CB 1.633 30.096 28.738 -0.459 0.000 1.237 283 Q HN 0.417 nan 8.270 nan 0.000 0.434 284 V N 2.030 121.644 119.914 -0.499 0.000 3.048 284 V HA 0.097 4.218 4.120 0.001 0.000 0.241 284 V C 0.594 176.460 176.094 -0.380 0.000 1.129 284 V CA 1.220 63.294 62.300 -0.378 0.000 1.128 284 V CB 1.024 32.614 31.823 -0.387 0.000 0.849 284 V HN 0.972 nan 8.190 nan 0.000 0.475 285 T N -0.317 113.953 114.554 -0.474 0.000 2.930 285 T HA 0.719 5.070 4.350 0.001 0.000 0.290 285 T C -1.330 173.165 174.700 -0.341 0.000 1.052 285 T CA -0.542 61.331 62.100 -0.378 0.000 1.017 285 T CB 2.473 71.076 68.868 -0.440 0.000 1.137 285 T HN 0.450 nan 8.240 nan 0.000 0.511 286 D N -1.617 118.648 120.400 -0.225 0.000 2.736 286 D HA 0.693 5.333 4.640 0.001 0.000 0.223 286 D C -0.118 176.115 176.300 -0.111 0.000 1.231 286 D CA -0.460 53.438 54.000 -0.170 0.000 0.818 286 D CB 1.334 42.046 40.800 -0.146 0.000 1.587 286 D HN 1.151 nan 8.370 nan 0.000 0.463 287 G N 0.082 108.835 108.800 -0.079 0.000 2.369 287 G HA2 0.076 4.037 3.960 0.001 0.000 0.307 287 G HA3 0.076 4.037 3.960 0.001 0.000 0.307 287 G C -0.335 174.543 174.900 -0.037 0.000 1.327 287 G CA -0.957 44.111 45.100 -0.054 0.000 0.963 287 G HN 0.456 nan 8.290 nan 0.000 0.590 288 R N -0.388 120.096 120.500 -0.027 0.000 2.297 288 R HA 0.243 4.583 4.340 0.001 0.000 0.197 288 R C 0.992 177.283 176.300 -0.016 0.000 0.943 288 R CA 0.483 56.573 56.100 -0.016 0.000 1.038 288 R CB 0.150 30.444 30.300 -0.009 0.000 0.957 288 R HN 0.325 nan 8.270 nan 0.000 0.484 289 S N 1.150 116.833 115.700 -0.028 0.000 2.601 289 S HA 0.190 4.660 4.470 0.001 0.000 0.271 289 S C 0.014 174.600 174.600 -0.023 0.000 1.305 289 S CA -0.658 57.524 58.200 -0.030 0.000 1.022 289 S CB 0.882 64.050 63.200 -0.053 0.000 0.940 289 S HN 0.171 nan 8.310 nan 0.000 0.525 290 N N 3.489 122.184 118.700 -0.009 0.000 2.422 290 N HA 0.227 4.967 4.740 0.001 0.000 0.264 290 N C -0.993 174.535 175.510 0.029 0.000 1.063 290 N CA -0.070 52.987 53.050 0.012 0.000 0.959 290 N CB 0.456 38.957 38.487 0.023 0.000 1.087 290 N HN 0.515 nan 8.380 nan 0.000 0.483 291 N N 1.098 119.816 118.700 0.031 0.000 2.461 291 N HA 0.306 5.046 4.740 0.001 0.000 0.284 291 N C -0.583 174.955 175.510 0.046 0.000 1.049 291 N CA -0.232 52.865 53.050 0.077 0.000 0.889 291 N CB 2.488 40.922 38.487 -0.088 0.000 1.365 291 N HN 0.429 nan 8.380 nan 0.000 0.499 292 T N -0.342 114.294 114.554 0.138 0.000 2.645 292 T HA 0.221 4.572 4.350 0.001 0.000 0.300 292 T C -1.294 173.498 174.700 0.154 0.000 1.210 292 T CA -0.279 61.891 62.100 0.117 0.000 1.034 292 T CB 0.577 69.522 68.868 0.128 0.000 1.537 292 T HN 0.598 nan 8.240 nan 0.000 0.492 293 E N 0.973 121.255 120.200 0.138 0.000 2.230 293 E HA -0.115 4.236 4.350 0.001 0.000 0.206 293 E C -2.507 174.167 176.600 0.122 0.000 1.309 293 E CA 0.152 56.635 56.400 0.139 0.000 0.697 293 E CB -1.087 28.699 29.700 0.142 0.000 1.146 293 E HN 0.396 nan 8.360 nan 0.000 0.363 294 P HA 0.073 nan 4.420 nan 0.000 0.274 294 P C -0.213 177.069 177.300 -0.030 0.000 1.231 294 P CA 0.094 63.184 63.100 -0.016 0.000 0.790 294 P CB 1.717 33.311 31.700 -0.177 0.000 0.951 295 T N 1.468 115.969 114.554 -0.088 0.000 2.933 295 T HA 0.484 4.834 4.350 0.001 0.000 0.305 295 T C -1.683 172.948 174.700 -0.116 0.000 1.092 295 T CA -0.534 61.545 62.100 -0.036 0.000 1.008 295 T CB 0.375 69.239 68.868 -0.006 0.000 1.102 295 T HN 0.211 nan 8.240 nan 0.000 0.469 296 W N 3.693 125.020 121.300 0.045 0.000 2.376 296 W HA 0.634 5.295 4.660 0.001 0.000 0.322 296 W C -0.086 176.429 176.519 -0.006 0.000 1.160 296 W CA -0.812 56.583 57.345 0.083 0.000 1.218 296 W CB 0.411 29.932 29.460 0.101 0.000 1.205 296 W HN 0.499 nan 8.180 nan 0.000 0.559 297 F N 3.166 123.273 119.950 0.263 0.000 2.403 297 F HA 0.188 4.716 4.527 0.001 0.000 0.320 297 F C -0.861 175.049 175.800 0.182 0.000 1.176 297 F CA -2.034 56.062 58.000 0.159 0.000 1.206 297 F CB -0.064 39.005 39.000 0.115 0.000 1.235 297 F HN 0.218 nan 8.300 nan 0.000 0.565 298 P HA -0.175 nan 4.420 nan 0.000 0.220 298 P C 0.648 178.047 177.300 0.164 0.000 1.144 298 P CA 1.401 64.597 63.100 0.162 0.000 0.800 298 P CB -0.084 31.684 31.700 0.113 0.000 0.772 299 D N -1.955 118.575 120.400 0.216 0.000 2.363 299 D HA -0.037 4.603 4.640 0.001 0.000 0.220 299 D C 0.382 176.779 176.300 0.162 0.000 0.994 299 D CA 0.424 54.520 54.000 0.160 0.000 0.890 299 D CB -0.946 39.937 40.800 0.138 0.000 0.906 299 D HN -0.097 nan 8.370 nan 0.000 0.530 300 S N -1.112 114.724 115.700 0.228 0.000 3.521 300 S HA -0.305 4.165 4.470 0.001 0.000 0.328 300 S C 0.859 175.653 174.600 0.323 0.000 1.165 300 S CA 1.209 59.494 58.200 0.142 0.000 0.941 300 S CB -1.975 61.160 63.200 -0.109 0.000 0.951 300 S HN 0.753 nan 8.310 nan 0.000 0.539 301 Q N -0.223 119.821 119.800 0.408 0.000 2.360 301 Q HA 0.221 4.562 4.340 0.001 0.000 0.261 301 Q C -0.109 176.046 176.000 0.257 0.000 0.802 301 Q CA -0.252 55.740 55.803 0.316 0.000 0.983 301 Q CB 0.583 29.415 28.738 0.157 0.000 1.211 301 Q HN 0.477 nan 8.270 nan 0.000 0.523 302 N N 0.871 119.719 118.700 0.248 0.000 2.417 302 N HA 0.452 5.192 4.740 0.001 0.000 0.300 302 N C -1.284 174.372 175.510 0.245 0.000 1.102 302 N CA -0.178 52.931 53.050 0.099 0.000 0.886 302 N CB 1.700 40.054 38.487 -0.221 0.000 1.203 302 N HN 0.161 nan 8.380 nan 0.000 0.496 303 L N 1.056 122.344 121.223 0.109 0.000 2.362 303 L HA 0.692 5.033 4.340 0.001 0.000 0.271 303 L C -0.090 176.992 176.870 0.353 0.000 1.002 303 L CA -0.980 53.907 54.840 0.078 0.000 0.818 303 L CB 1.937 43.842 42.059 -0.257 0.000 1.298 303 L HN 0.432 nan 8.230 nan 0.000 0.420 304 A N 2.621 125.633 122.820 0.320 0.000 2.324 304 A HA 0.928 5.248 4.320 0.001 0.000 0.330 304 A C -0.993 176.745 177.584 0.256 0.000 1.165 304 A CA -0.313 51.894 52.037 0.283 0.000 0.813 304 A CB 0.966 20.044 19.000 0.130 0.000 1.197 304 A HN 0.604 nan 8.150 nan 0.000 0.484 305 F N -1.160 118.816 119.950 0.044 0.000 2.711 305 F HA 0.747 5.274 4.527 0.001 0.000 0.313 305 F C -0.436 175.398 175.800 0.056 0.000 1.141 305 F CA -0.841 57.167 58.000 0.014 0.000 0.941 305 F CB 0.918 39.895 39.000 -0.038 0.000 1.349 305 F HN 0.344 nan 8.300 nan 0.000 0.464 306 T N 1.379 116.041 114.554 0.181 0.000 2.837 306 T HA 0.580 4.931 4.350 0.001 0.000 0.285 306 T C -0.804 173.969 174.700 0.121 0.000 0.984 306 T CA -0.461 61.684 62.100 0.075 0.000 1.049 306 T CB 1.193 70.116 68.868 0.093 0.000 0.947 306 T HN 0.773 nan 8.240 nan 0.000 0.472 307 S N 1.108 116.798 115.700 -0.016 0.000 2.546 307 S HA 0.376 4.847 4.470 0.001 0.000 0.272 307 S C -0.609 173.955 174.600 -0.061 0.000 1.140 307 S CA -0.870 57.278 58.200 -0.087 0.000 0.920 307 S CB 1.097 64.004 63.200 -0.489 0.000 1.083 307 S HN 0.789 nan 8.310 nan 0.000 0.476 308 D N 2.886 123.262 120.400 -0.040 0.000 2.395 308 D HA 0.051 4.692 4.640 0.001 0.000 0.226 308 D C 1.245 177.529 176.300 -0.027 0.000 1.146 308 D CA -0.166 53.825 54.000 -0.015 0.000 0.830 308 D CB 0.017 40.816 40.800 -0.001 0.000 0.958 308 D HN 0.640 nan 8.370 nan 0.000 0.501 309 Q N 0.779 120.530 119.800 -0.082 0.000 2.077 309 Q HA -0.229 4.111 4.340 0.001 0.000 0.206 309 Q C 1.599 177.604 176.000 0.009 0.000 0.989 309 Q CA 2.001 57.762 55.803 -0.070 0.000 0.853 309 Q CB -0.173 28.449 28.738 -0.194 0.000 0.907 309 Q HN 0.333 nan 8.270 nan 0.000 0.418 310 A N -0.824 122.031 122.820 0.059 0.000 2.238 310 A HA 0.362 4.683 4.320 0.001 0.000 0.208 310 A C 1.183 178.789 177.584 0.037 0.000 1.177 310 A CA 1.050 53.127 52.037 0.066 0.000 0.804 310 A CB -0.200 18.842 19.000 0.070 0.000 0.823 310 A HN 0.716 nan 8.150 nan 0.000 0.482 311 G N -0.552 108.262 108.800 0.023 0.000 2.539 311 G HA2 -0.155 3.805 3.960 0.001 0.000 0.230 311 G HA3 -0.155 3.805 3.960 0.001 0.000 0.230 311 G C 0.115 175.021 174.900 0.011 0.000 1.758 311 G CA -0.306 44.803 45.100 0.016 0.000 1.433 311 G HN 0.478 nan 8.290 nan 0.000 0.494 312 R N 2.186 122.691 120.500 0.008 0.000 2.490 312 R HA 0.450 4.791 4.340 0.001 0.000 0.280 312 R C -2.310 173.990 176.300 0.000 0.000 1.077 312 R CA -1.279 54.822 56.100 0.002 0.000 1.065 312 R CB 0.599 30.897 30.300 -0.002 0.000 1.003 312 R HN 0.230 nan 8.270 nan 0.000 0.470 313 P HA -0.144 nan 4.420 nan 0.000 0.263 313 P C -0.767 176.526 177.300 -0.012 0.000 1.168 313 P CA 0.728 63.832 63.100 0.007 0.000 0.759 313 P CB 0.582 32.287 31.700 0.009 0.000 0.782 314 Q N 0.767 120.571 119.800 0.006 0.000 2.553 314 Q HA 0.482 4.822 4.340 0.001 0.000 0.293 314 Q C -1.123 174.848 176.000 -0.048 0.000 1.038 314 Q CA -0.944 54.811 55.803 -0.079 0.000 0.777 314 Q CB 2.018 30.641 28.738 -0.192 0.000 1.487 314 Q HN 0.083 nan 8.270 nan 0.000 0.426 315 V N 1.767 121.567 119.914 -0.190 0.000 2.439 315 V HA 0.438 4.558 4.120 0.001 0.000 0.282 315 V C -0.984 174.885 176.094 -0.375 0.000 1.039 315 V CA -0.316 61.869 62.300 -0.191 0.000 0.913 315 V CB 0.527 32.262 31.823 -0.147 0.000 0.983 315 V HN 0.561 nan 8.190 nan 0.000 0.460 316 Y N 3.122 123.045 120.300 -0.627 0.000 2.630 316 Y HA 0.725 5.275 4.550 0.001 0.000 0.337 316 Y C 0.191 175.829 175.900 -0.436 0.000 1.051 316 Y CA -1.409 56.307 58.100 -0.640 0.000 1.121 316 Y CB 1.914 39.752 38.460 -1.038 0.000 1.299 316 Y HN 0.622 nan 8.280 nan 0.000 0.498 317 K N 0.034 120.442 120.400 0.014 0.000 2.469 317 K HA 0.866 5.187 4.320 0.001 0.000 0.254 317 K C -1.982 174.751 176.600 0.222 0.000 0.939 317 K CA -1.047 55.339 56.287 0.165 0.000 0.812 317 K CB 2.868 35.404 32.500 0.061 0.000 1.301 317 K HN 0.451 nan 8.250 nan 0.000 0.433 318 V N 0.997 121.039 119.914 0.213 0.000 3.048 318 V HA 0.388 4.509 4.120 0.001 0.000 0.303 318 V C -1.792 174.307 176.094 0.008 0.000 1.214 318 V CA -0.749 61.622 62.300 0.118 0.000 0.984 318 V CB 2.284 34.194 31.823 0.146 0.000 1.054 318 V HN 0.988 nan 8.190 nan 0.000 0.430 319 N N 3.664 122.352 118.700 -0.019 0.000 2.499 319 N HA 0.388 5.128 4.740 0.001 0.000 0.281 319 N C 1.264 176.755 175.510 -0.032 0.000 1.098 319 N CA -0.099 52.938 53.050 -0.022 0.000 0.979 319 N CB 1.339 39.814 38.487 -0.020 0.000 1.121 319 N HN 0.751 nan 8.380 nan 0.000 0.466 320 I N 0.311 120.869 120.570 -0.021 0.000 2.830 320 I HA -0.022 4.149 4.170 0.001 0.000 0.263 320 I C 0.606 176.708 176.117 -0.026 0.000 1.230 320 I CA 0.719 61.990 61.300 -0.048 0.000 1.480 320 I CB -0.211 37.782 38.000 -0.011 0.000 1.095 320 I HN 0.457 nan 8.210 nan 0.000 0.455 321 N N 1.829 120.530 118.700 0.001 0.000 2.494 321 N HA 0.173 4.914 4.740 0.001 0.000 0.182 321 N C 0.762 176.263 175.510 -0.015 0.000 1.076 321 N CA 1.058 54.108 53.050 -0.000 0.000 0.908 321 N CB 0.649 39.145 38.487 0.015 0.000 0.967 321 N HN 0.663 nan 8.380 nan 0.000 0.449 322 G N -1.825 106.961 108.800 -0.023 0.000 2.350 322 G HA2 0.437 4.398 3.960 0.001 0.000 0.305 322 G HA3 0.437 4.398 3.960 0.001 0.000 0.305 322 G C -0.660 174.228 174.900 -0.019 0.000 1.479 322 G CA -0.102 44.983 45.100 -0.025 0.000 0.949 322 G HN 0.404 nan 8.290 nan 0.000 0.651 323 G N -1.423 107.367 108.800 -0.017 0.000 2.570 323 G HA2 0.564 4.524 3.960 0.001 0.000 0.686 323 G HA3 0.564 4.524 3.960 0.001 0.000 0.686 323 G C 0.028 174.930 174.900 0.002 0.000 1.257 323 G CA 0.626 45.723 45.100 -0.005 0.000 0.846 323 G HN 2.464 nan 8.290 nan 0.000 0.627 324 A N 0.976 123.808 122.820 0.020 0.000 2.310 324 A HA 0.885 5.205 4.320 0.001 0.000 0.299 324 A C -1.612 176.021 177.584 0.082 0.000 1.147 324 A CA -1.015 51.046 52.037 0.041 0.000 0.818 324 A CB 0.313 19.339 19.000 0.044 0.000 1.096 324 A HN 0.698 nan 8.150 nan 0.000 0.495 325 P HA 0.267 nan 4.420 nan 0.000 0.269 325 P C -0.678 176.768 177.300 0.243 0.000 1.215 325 P CA -0.037 63.211 63.100 0.247 0.000 0.780 325 P CB 0.480 32.405 31.700 0.376 0.000 0.898 326 Q N 1.549 121.472 119.800 0.206 0.000 2.356 326 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 326 Q C -0.688 175.240 176.000 -0.120 0.000 1.058 326 Q CA -0.977 54.886 55.803 0.100 0.000 0.802 326 Q CB 1.605 30.379 28.738 0.059 0.000 1.303 326 Q HN 0.268 nan 8.270 nan 0.000 0.444 327 R N 3.556 123.820 120.500 -0.394 0.000 2.594 327 R HA 0.209 4.550 4.340 0.001 0.000 0.272 327 R C 0.601 176.591 176.300 -0.518 0.000 1.074 327 R CA 0.410 55.875 56.100 -1.057 0.000 1.105 327 R CB 0.403 29.949 30.300 -1.256 0.000 1.008 327 R HN 0.882 nan 8.270 nan 0.000 0.472 328 I N -1.395 118.834 120.570 -0.568 0.000 4.557 328 I HA 0.184 4.355 4.170 0.001 0.000 0.333 328 I C -0.118 175.837 176.117 -0.269 0.000 1.332 328 I CA -0.495 60.662 61.300 -0.238 0.000 1.240 328 I CB 1.036 38.984 38.000 -0.086 0.000 1.312 328 I HN 0.347 nan 8.210 nan 0.000 0.457 329 T N -2.673 111.558 114.554 -0.538 0.000 2.788 329 T HA 0.397 4.748 4.350 0.001 0.000 0.296 329 T C -0.643 173.707 174.700 -0.584 0.000 1.009 329 T CA -0.394 61.478 62.100 -0.379 0.000 0.949 329 T CB 0.648 69.353 68.868 -0.271 0.000 0.946 329 T HN 0.417 nan 8.240 nan 0.000 0.453 330 W N 0.731 121.985 121.300 -0.077 0.000 2.998 330 W HA 0.320 4.980 4.660 0.001 0.000 0.336 330 W C 0.504 176.998 176.519 -0.041 0.000 1.112 330 W CA -0.562 56.744 57.345 -0.064 0.000 1.682 330 W CB 0.755 30.179 29.460 -0.059 0.000 1.065 330 W HN 0.465 nan 8.180 nan 0.000 0.570 331 E N 0.640 120.908 120.200 0.112 0.000 2.191 331 E HA 0.566 4.917 4.350 0.001 0.000 0.274 331 E C 0.426 177.040 176.600 0.023 0.000 0.948 331 E CA -0.142 56.302 56.400 0.073 0.000 0.802 331 E CB 1.456 31.193 29.700 0.062 0.000 1.137 331 E HN 0.067 nan 8.360 nan 0.000 0.397 332 G N 1.191 110.006 108.800 0.024 0.000 2.663 332 G HA2 -0.201 3.760 3.960 0.001 0.000 0.686 332 G HA3 -0.201 3.760 3.960 0.001 0.000 0.686 332 G C 0.419 175.319 174.900 -0.000 0.000 1.246 332 G CA -0.192 44.912 45.100 0.006 0.000 0.795 332 G HN 0.350 nan 8.290 nan 0.000 0.627 333 S N -0.184 115.515 115.700 -0.001 0.000 2.496 333 S HA 0.199 4.669 4.470 0.001 0.000 0.224 333 S C 0.812 175.403 174.600 -0.016 0.000 0.996 333 S CA 1.781 59.980 58.200 -0.003 0.000 0.927 333 S CB 0.217 63.418 63.200 0.001 0.000 0.774 333 S HN 0.900 nan 8.310 nan 0.000 0.524 334 Q N 0.521 120.307 119.800 -0.024 0.000 2.403 334 Q HA 0.331 4.671 4.340 0.001 0.000 0.267 334 Q C -2.282 173.696 176.000 -0.037 0.000 0.991 334 Q CA -0.593 55.192 55.803 -0.031 0.000 0.906 334 Q CB 1.059 29.786 28.738 -0.019 0.000 1.422 334 Q HN 0.118 nan 8.270 nan 0.000 0.400 335 N N 3.131 121.803 118.700 -0.047 0.000 2.287 335 N HA 0.393 5.133 4.740 0.001 0.000 0.289 335 N C -1.660 173.830 175.510 -0.033 0.000 1.066 335 N CA -0.344 52.679 53.050 -0.046 0.000 0.841 335 N CB 2.334 40.776 38.487 -0.076 0.000 1.599 335 N HN 0.743 nan 8.380 nan 0.000 0.476 336 Q N -0.412 119.381 119.800 -0.011 0.000 2.738 336 Q HA 0.302 4.642 4.340 0.001 0.000 0.301 336 Q C -1.558 174.462 176.000 0.032 0.000 0.901 336 Q CA -0.613 55.197 55.803 0.011 0.000 0.756 336 Q CB 1.237 29.990 28.738 0.025 0.000 1.463 336 Q HN 0.287 nan 8.270 nan 0.000 0.432 337 D N -0.361 120.073 120.400 0.057 0.000 2.812 337 D HA -0.163 4.477 4.640 0.001 0.000 0.237 337 D C -0.869 175.472 176.300 0.067 0.000 1.162 337 D CA 1.270 55.319 54.000 0.082 0.000 0.740 337 D CB -0.913 39.947 40.800 0.100 0.000 1.000 337 D HN 0.844 nan 8.370 nan 0.000 0.416 338 A N 1.364 124.212 122.820 0.045 0.000 2.287 338 A HA 0.550 4.871 4.320 0.001 0.000 0.273 338 A C 0.139 177.733 177.584 0.017 0.000 1.091 338 A CA -0.201 51.847 52.037 0.018 0.000 0.817 338 A CB 0.866 19.857 19.000 -0.015 0.000 1.069 338 A HN 0.340 nan 8.150 nan 0.000 0.492 339 D N -0.155 120.234 120.400 -0.018 0.000 2.602 339 D HA 0.450 5.090 4.640 0.001 0.000 0.245 339 D C -1.050 175.157 176.300 -0.155 0.000 1.325 339 D CA -0.096 53.881 54.000 -0.038 0.000 0.952 339 D CB 1.594 42.408 40.800 0.022 0.000 1.317 339 D HN 0.264 nan 8.370 nan 0.000 0.577 340 V N 2.808 122.576 119.914 -0.243 0.000 2.607 340 V HA 0.371 4.491 4.120 0.001 0.000 0.289 340 V C 0.844 176.693 176.094 -0.409 0.000 1.053 340 V CA -0.622 61.433 62.300 -0.409 0.000 0.996 340 V CB 1.439 32.865 31.823 -0.662 0.000 0.995 340 V HN 0.750 nan 8.190 nan 0.000 0.476 341 S N 2.792 118.131 115.700 -0.603 0.000 2.589 341 S HA 0.039 4.510 4.470 0.001 0.000 0.265 341 S C 1.489 175.895 174.600 -0.323 0.000 1.342 341 S CA 0.112 57.946 58.200 -0.609 0.000 1.005 341 S CB 0.849 63.435 63.200 -1.024 0.000 0.909 341 S HN 1.106 nan 8.310 nan 0.000 0.555 342 S N 0.213 115.770 115.700 -0.238 0.000 2.423 342 S HA -0.153 4.317 4.470 0.001 0.000 0.231 342 S C 0.897 175.460 174.600 -0.061 0.000 1.014 342 S CA 0.998 59.123 58.200 -0.125 0.000 0.965 342 S CB -0.833 62.297 63.200 -0.118 0.000 0.785 342 S HN 0.909 nan 8.310 nan 0.000 0.495 343 D N -0.250 120.111 120.400 -0.065 0.000 2.349 343 D HA 0.311 4.952 4.640 0.001 0.000 0.214 343 D C 1.382 177.687 176.300 0.009 0.000 1.063 343 D CA 0.404 54.404 54.000 -0.000 0.000 0.847 343 D CB -0.641 40.177 40.800 0.031 0.000 0.933 343 D HN 0.511 nan 8.370 nan 0.000 0.513 344 G N 1.007 109.775 108.800 -0.053 0.000 2.175 344 G HA2 -0.387 3.573 3.960 0.001 0.000 0.265 344 G HA3 -0.387 3.573 3.960 0.001 0.000 0.265 344 G C 1.219 176.137 174.900 0.030 0.000 0.979 344 G CA 0.643 45.736 45.100 -0.012 0.000 0.663 344 G HN 0.331 nan 8.290 nan 0.000 0.533 345 K N -0.871 119.550 120.400 0.035 0.000 2.217 345 K HA 0.201 4.521 4.320 0.001 0.000 0.202 345 K C 1.016 177.761 176.600 0.241 0.000 1.051 345 K CA 1.596 57.976 56.287 0.154 0.000 0.952 345 K CB -0.121 32.518 32.500 0.232 0.000 0.736 345 K HN 0.949 nan 8.250 nan 0.000 0.453 346 F N -1.037 118.911 119.950 -0.003 0.000 2.831 346 F HA 0.522 5.050 4.527 0.001 0.000 0.318 346 F C -1.142 174.630 175.800 -0.048 0.000 1.174 346 F CA -1.760 56.232 58.000 -0.013 0.000 0.918 346 F CB 0.886 39.879 39.000 -0.012 0.000 1.364 346 F HN -0.170 nan 8.300 nan 0.000 0.475 347 M N 2.176 121.849 119.600 0.122 0.000 2.618 347 M HA 0.862 5.343 4.480 0.001 0.000 0.281 347 M C -1.756 174.649 176.300 0.176 0.000 1.267 347 M CA -1.049 54.222 55.300 -0.048 0.000 0.845 347 M CB 2.498 35.045 32.600 -0.088 0.000 1.732 347 M HN 1.051 nan 8.290 nan 0.000 0.461 348 V N 0.469 120.439 119.914 0.093 0.000 2.864 348 V HA 0.925 5.045 4.120 0.001 0.000 0.314 348 V C -0.540 175.587 176.094 0.055 0.000 1.073 348 V CA -0.641 61.731 62.300 0.120 0.000 0.956 348 V CB 1.878 33.791 31.823 0.150 0.000 1.023 348 V HN 1.220 nan 8.190 nan 0.000 0.435 349 M N 1.610 121.233 119.600 0.040 0.000 2.949 349 M HA 0.736 5.216 4.480 0.001 0.000 0.270 349 M C -1.870 174.436 176.300 0.009 0.000 1.221 349 M CA -0.832 54.483 55.300 0.025 0.000 0.818 349 M CB 1.859 34.464 32.600 0.009 0.000 1.635 349 M HN 0.366 nan 8.290 nan 0.000 0.492 350 V N 1.890 121.810 119.914 0.010 0.000 2.385 350 V HA 0.591 4.712 4.120 0.001 0.000 0.269 350 V C -0.121 175.964 176.094 -0.014 0.000 1.043 350 V CA 0.011 62.308 62.300 -0.005 0.000 0.906 350 V CB 0.857 32.687 31.823 0.012 0.000 0.995 350 V HN 0.793 nan 8.190 nan 0.000 0.467 351 S N 3.820 119.507 115.700 -0.021 0.000 2.548 351 S HA 0.617 5.087 4.470 0.001 0.000 0.286 351 S C -0.615 173.970 174.600 -0.025 0.000 1.098 351 S CA -0.499 57.690 58.200 -0.019 0.000 0.930 351 S CB 2.087 65.281 63.200 -0.009 0.000 1.070 351 S HN 0.713 nan 8.310 nan 0.000 0.480 352 S N 3.372 119.059 115.700 -0.022 0.000 2.438 352 S HA 0.585 5.056 4.470 0.001 0.000 0.316 352 S C -1.268 173.331 174.600 -0.003 0.000 1.084 352 S CA -0.652 57.534 58.200 -0.023 0.000 1.107 352 S CB -0.273 62.912 63.200 -0.025 0.000 0.981 352 S HN 0.709 nan 8.310 nan 0.000 0.466 353 N N 2.611 121.319 118.700 0.014 0.000 2.371 353 N HA 0.380 5.120 4.740 0.001 0.000 0.291 353 N C 0.337 175.864 175.510 0.029 0.000 1.053 353 N CA 0.042 53.105 53.050 0.023 0.000 0.870 353 N CB 1.674 40.179 38.487 0.029 0.000 1.503 353 N HN 0.963 nan 8.380 nan 0.000 0.485 354 G N 0.971 109.784 108.800 0.021 0.000 2.225 354 G HA2 -0.221 3.740 3.960 0.001 0.000 0.267 354 G HA3 -0.221 3.740 3.960 0.001 0.000 0.267 354 G C 0.928 175.840 174.900 0.020 0.000 1.024 354 G CA 0.956 46.068 45.100 0.021 0.000 0.784 354 G HN 1.366 nan 8.290 nan 0.000 0.507 355 G N -2.133 106.675 108.800 0.012 0.000 2.176 355 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 355 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 355 G C 0.168 175.064 174.900 -0.006 0.000 0.979 355 G CA 1.128 46.232 45.100 0.006 0.000 0.641 355 G HN 1.294 nan 8.290 nan 0.000 0.530 356 Q N -0.352 119.440 119.800 -0.012 0.000 2.377 356 Q HA 0.545 4.886 4.340 0.001 0.000 0.271 356 Q C -0.319 175.565 176.000 -0.193 0.000 1.077 356 Q CA -0.729 55.022 55.803 -0.087 0.000 0.820 356 Q CB 1.860 30.587 28.738 -0.018 0.000 1.347 356 Q HN 0.419 nan 8.270 nan 0.000 0.444 357 Q N 2.574 122.167 119.800 -0.345 0.000 2.331 357 Q HA 0.322 4.663 4.340 0.001 0.000 0.257 357 Q C -1.390 174.254 176.000 -0.593 0.000 0.957 357 Q CA 0.007 55.617 55.803 -0.322 0.000 0.923 357 Q CB 0.660 29.293 28.738 -0.176 0.000 1.212 357 Q HN 0.685 nan 8.270 nan 0.000 0.443 358 H N 1.573 120.600 119.070 -0.071 0.000 2.960 358 H HA 0.439 4.995 4.556 0.001 0.000 0.338 358 H C -0.713 174.527 175.328 -0.147 0.000 1.261 358 H CA -0.990 54.984 56.048 -0.123 0.000 1.136 358 H CB 1.127 30.809 29.762 -0.133 0.000 1.875 358 H HN 0.520 nan 8.280 nan 0.000 0.550 359 I N 1.466 121.975 120.570 -0.101 0.000 2.474 359 I HA 0.457 4.628 4.170 0.001 0.000 0.287 359 I C 0.471 176.542 176.117 -0.077 0.000 1.048 359 I CA 0.123 61.330 61.300 -0.154 0.000 1.383 359 I CB 0.245 38.030 38.000 -0.359 0.000 1.412 359 I HN 0.651 nan 8.210 nan 0.000 0.531 360 A N 7.147 129.948 122.820 -0.032 0.000 2.485 360 A HA 0.856 5.177 4.320 0.001 0.000 0.292 360 A C -0.668 176.925 177.584 0.015 0.000 1.147 360 A CA -0.742 51.286 52.037 -0.014 0.000 0.750 360 A CB 1.972 20.970 19.000 -0.003 0.000 1.331 360 A HN 0.721 nan 8.150 nan 0.000 0.419 361 K N 0.225 120.636 120.400 0.019 0.000 2.371 361 K HA 0.693 5.013 4.320 0.001 0.000 0.251 361 K C -0.958 175.677 176.600 0.059 0.000 0.934 361 K CA -0.606 55.723 56.287 0.070 0.000 0.798 361 K CB 1.934 34.454 32.500 0.033 0.000 1.204 361 K HN 0.664 nan 8.250 nan 0.000 0.427 362 Q N 2.221 122.089 119.800 0.113 0.000 2.330 362 Q HA 0.133 4.474 4.340 0.001 0.000 0.269 362 Q C -1.308 174.776 176.000 0.140 0.000 1.022 362 Q CA -0.738 55.118 55.803 0.089 0.000 0.796 362 Q CB 1.753 30.530 28.738 0.064 0.000 1.271 362 Q HN 0.766 nan 8.270 nan 0.000 0.450 363 D N 4.461 124.921 120.400 0.100 0.000 2.371 363 D HA 0.045 4.686 4.640 0.001 0.000 0.256 363 D C 0.571 176.946 176.300 0.126 0.000 1.193 363 D CA 0.115 54.189 54.000 0.123 0.000 0.881 363 D CB 1.017 41.854 40.800 0.061 0.000 1.143 363 D HN 0.741 nan 8.370 nan 0.000 0.473 364 L N 3.205 124.522 121.223 0.155 0.000 2.610 364 L HA 0.015 4.355 4.340 0.001 0.000 0.232 364 L C 1.867 178.808 176.870 0.119 0.000 1.149 364 L CA 0.189 55.114 54.840 0.142 0.000 0.872 364 L CB -0.038 42.126 42.059 0.173 0.000 0.992 364 L HN 0.423 nan 8.230 nan 0.000 0.447 365 A N -0.366 122.514 122.820 0.099 0.000 1.970 365 A HA -0.024 4.296 4.320 0.001 0.000 0.204 365 A C 2.278 179.897 177.584 0.058 0.000 1.325 365 A CA 0.959 53.041 52.037 0.075 0.000 0.767 365 A CB -0.377 18.664 19.000 0.069 0.000 0.949 365 A HN 0.329 nan 8.150 nan 0.000 0.481 366 T N -4.349 110.237 114.554 0.054 0.000 3.035 366 T HA 0.367 4.718 4.350 0.001 0.000 0.259 366 T C 1.555 176.281 174.700 0.043 0.000 1.078 366 T CA 1.425 63.548 62.100 0.039 0.000 1.132 366 T CB 0.093 68.978 68.868 0.028 0.000 0.900 366 T HN 1.761 nan 8.240 nan 0.000 0.480 367 G N 0.834 109.669 108.800 0.057 0.000 2.175 367 G HA2 -0.071 3.890 3.960 0.001 0.000 0.244 367 G HA3 -0.071 3.890 3.960 0.001 0.000 0.244 367 G C 0.471 175.401 174.900 0.050 0.000 0.982 367 G CA -0.036 45.102 45.100 0.064 0.000 0.641 367 G HN 1.051 nan 8.290 nan 0.000 0.527 368 G N -0.564 108.257 108.800 0.036 0.000 2.432 368 G HA2 0.553 4.514 3.960 0.001 0.000 0.239 368 G HA3 0.553 4.514 3.960 0.001 0.000 0.239 368 G C -0.076 174.836 174.900 0.019 0.000 1.291 368 G CA 0.576 45.688 45.100 0.020 0.000 0.863 368 G HN 1.055 nan 8.290 nan 0.000 0.560 369 V N 2.111 122.032 119.914 0.011 0.000 2.680 369 V HA 0.599 4.720 4.120 0.001 0.000 0.309 369 V C -0.101 175.988 176.094 -0.010 0.000 1.052 369 V CA -0.690 61.614 62.300 0.007 0.000 0.908 369 V CB 1.816 33.648 31.823 0.015 0.000 1.001 369 V HN 0.882 nan 8.190 nan 0.000 0.431 370 Q N 2.719 122.508 119.800 -0.019 0.000 2.263 370 Q HA 0.511 4.852 4.340 0.001 0.000 0.262 370 Q C -1.760 174.218 176.000 -0.037 0.000 0.984 370 Q CA -0.499 55.284 55.803 -0.033 0.000 0.813 370 Q CB 2.324 31.032 28.738 -0.051 0.000 1.299 370 Q HN 0.572 nan 8.270 nan 0.000 0.428 371 V N 6.151 126.041 119.914 -0.041 0.000 2.529 371 V HA 0.018 4.138 4.120 0.001 0.000 0.292 371 V C 1.045 177.089 176.094 -0.083 0.000 1.028 371 V CA 0.548 62.816 62.300 -0.055 0.000 1.074 371 V CB 0.688 32.473 31.823 -0.063 0.000 0.958 371 V HN 0.878 nan 8.190 nan 0.000 0.481 372 L N 3.398 124.566 121.223 -0.091 0.000 2.388 372 L HA 0.147 4.488 4.340 0.001 0.000 0.209 372 L C 1.342 178.137 176.870 -0.124 0.000 1.061 372 L CA 0.473 55.259 54.840 -0.090 0.000 0.834 372 L CB 0.119 42.142 42.059 -0.060 0.000 1.029 372 L HN 0.783 nan 8.230 nan 0.000 0.473 373 S N -0.853 114.734 115.700 -0.188 0.000 2.713 373 S HA 0.413 4.884 4.470 0.001 0.000 0.283 373 S C 0.400 174.800 174.600 -0.333 0.000 1.161 373 S CA -0.012 58.067 58.200 -0.203 0.000 0.999 373 S CB 1.779 64.763 63.200 -0.360 0.000 1.039 373 S HN 0.182 nan 8.310 nan 0.000 0.548 374 S N -0.992 114.563 115.700 -0.242 0.000 3.073 374 S HA 0.286 4.756 4.470 0.001 0.000 0.252 374 S C 0.334 174.811 174.600 -0.204 0.000 0.953 374 S CA -0.174 57.788 58.200 -0.396 0.000 1.105 374 S CB -0.735 62.286 63.200 -0.298 0.000 1.070 374 S HN 1.017 nan 8.310 nan 0.000 0.574 375 T N -0.585 113.963 114.554 -0.009 0.000 2.892 375 T HA 0.751 5.102 4.350 0.001 0.000 0.280 375 T C -0.349 174.278 174.700 -0.122 0.000 1.004 375 T CA -0.758 61.309 62.100 -0.056 0.000 0.950 375 T CB 0.084 69.048 68.868 0.161 0.000 1.309 375 T HN 0.110 nan 8.240 nan 0.000 0.592 376 F N 0.844 120.867 119.950 0.122 0.000 2.404 376 F HA 0.521 5.049 4.527 0.001 0.000 0.345 376 F C 0.611 176.433 175.800 0.037 0.000 1.110 376 F CA -1.080 56.957 58.000 0.062 0.000 1.130 376 F CB 0.234 39.255 39.000 0.033 0.000 1.129 376 F HN 0.496 nan 8.300 nan 0.000 0.500 377 L N 3.002 124.314 121.223 0.148 0.000 3.823 377 L HA -0.258 4.083 4.340 0.001 0.000 0.525 377 L C -0.880 176.037 176.870 0.078 0.000 1.247 377 L CA 0.020 54.899 54.840 0.066 0.000 0.776 377 L CB -1.597 40.508 42.059 0.076 0.000 1.443 377 L HN 0.570 nan 8.230 nan 0.000 0.831 378 D N 2.222 122.657 120.400 0.058 0.000 2.424 378 D HA 0.386 5.026 4.640 0.001 0.000 0.244 378 D C 0.584 176.940 176.300 0.093 0.000 1.134 378 D CA 0.406 54.488 54.000 0.137 0.000 0.881 378 D CB 0.964 41.771 40.800 0.012 0.000 1.191 378 D HN 0.426 nan 8.370 nan 0.000 0.445 379 E N -0.914 119.389 120.200 0.173 0.000 2.446 379 E HA 0.287 4.638 4.350 0.001 0.000 0.276 379 E C -0.682 176.013 176.600 0.159 0.000 0.969 379 E CA -1.006 55.462 56.400 0.113 0.000 0.800 379 E CB 1.639 31.369 29.700 0.050 0.000 1.341 379 E HN 0.434 nan 8.360 nan 0.000 0.460 380 T N -0.354 114.281 114.554 0.135 0.000 3.151 380 T HA -0.131 4.220 4.350 0.001 0.000 0.438 380 T C -2.346 172.488 174.700 0.223 0.000 0.772 380 T CA -0.172 62.035 62.100 0.178 0.000 2.200 380 T CB -1.616 67.363 68.868 0.186 0.000 1.653 380 T HN 0.187 nan 8.240 nan 0.000 0.581 381 P HA 0.529 nan 4.420 nan 0.000 0.280 381 P C -0.435 177.011 177.300 0.243 0.000 1.244 381 P CA -0.321 62.929 63.100 0.250 0.000 0.784 381 P CB 1.790 33.584 31.700 0.158 0.000 0.913 382 S N 3.054 118.938 115.700 0.307 0.000 2.538 382 S HA 0.534 5.005 4.470 0.001 0.000 0.288 382 S C -0.653 174.140 174.600 0.321 0.000 1.108 382 S CA -0.804 57.579 58.200 0.306 0.000 0.971 382 S CB 0.464 63.891 63.200 0.379 0.000 1.041 382 S HN 0.294 nan 8.310 nan 0.000 0.483 383 L N 3.704 125.008 121.223 0.136 0.000 2.334 383 L HA 0.627 4.968 4.340 0.001 0.000 0.277 383 L C 0.853 177.451 176.870 -0.454 0.000 1.075 383 L CA -0.699 54.091 54.840 -0.083 0.000 0.804 383 L CB 1.292 43.264 42.059 -0.145 0.000 1.174 383 L HN 0.843 nan 8.230 nan 0.000 0.438 384 A N 5.189 127.342 122.820 -1.113 0.000 2.406 384 A HA 0.267 4.587 4.320 0.001 0.000 0.243 384 A C -1.398 175.592 177.584 -0.989 0.000 1.082 384 A CA -0.933 49.913 52.037 -1.984 0.000 0.786 384 A CB -0.263 17.495 19.000 -2.070 0.000 1.029 384 A HN 0.675 nan 8.150 nan 0.000 0.495 385 P HA -0.179 nan 4.420 nan 0.000 0.221 385 P C 0.547 177.481 177.300 -0.610 0.000 1.145 385 P CA 1.658 64.250 63.100 -0.847 0.000 0.795 385 P CB -0.284 30.579 31.700 -1.396 0.000 0.775 386 N N -1.492 116.935 118.700 -0.455 0.000 2.268 386 N HA 0.126 4.867 4.740 0.001 0.000 0.204 386 N C 1.194 176.649 175.510 -0.091 0.000 1.124 386 N CA 0.359 53.335 53.050 -0.123 0.000 0.838 386 N CB -0.385 38.102 38.487 -0.001 0.000 0.994 386 N HN 0.004 nan 8.380 nan 0.000 0.489 387 G N 1.165 109.860 108.800 -0.175 0.000 2.196 387 G HA2 -0.413 3.548 3.960 0.001 0.000 0.268 387 G HA3 -0.413 3.548 3.960 0.001 0.000 0.268 387 G C 0.970 175.935 174.900 0.109 0.000 0.975 387 G CA 1.173 46.297 45.100 0.040 0.000 0.648 387 G HN 0.607 nan 8.290 nan 0.000 0.538 388 T N -2.709 111.813 114.554 -0.053 0.000 3.067 388 T HA 0.604 4.955 4.350 0.001 0.000 0.257 388 T C 0.895 175.590 174.700 -0.008 0.000 1.105 388 T CA 1.187 63.283 62.100 -0.007 0.000 1.104 388 T CB 0.121 69.006 68.868 0.027 0.000 0.925 388 T HN 0.503 nan 8.240 nan 0.000 0.498 389 M N 1.077 120.607 119.600 -0.116 0.000 2.575 389 M HA 0.640 5.120 4.480 0.001 0.000 0.284 389 M C -1.573 174.748 176.300 0.036 0.000 1.253 389 M CA -1.248 54.072 55.300 0.033 0.000 0.861 389 M CB 3.317 36.023 32.600 0.177 0.000 1.733 389 M HN -0.057 nan 8.290 nan 0.000 0.462 390 V N 1.534 121.634 119.914 0.309 0.000 2.735 390 V HA 0.779 4.899 4.120 0.001 0.000 0.310 390 V C -1.794 174.660 176.094 0.600 0.000 1.061 390 V CA -0.577 61.962 62.300 0.399 0.000 0.913 390 V CB 2.099 34.093 31.823 0.285 0.000 1.005 390 V HN 0.877 nan 8.190 nan 0.000 0.428 391 I N 6.934 127.891 120.570 0.644 0.000 2.460 391 I HA 0.842 5.012 4.170 0.001 0.000 0.298 391 I C -0.926 175.414 176.117 0.372 0.000 0.989 391 I CA -0.506 61.036 61.300 0.403 0.000 1.173 391 I CB 1.588 39.708 38.000 0.199 0.000 1.338 391 I HN 0.964 nan 8.210 nan 0.000 0.456 392 Y N 3.690 124.062 120.300 0.120 0.000 2.705 392 Y HA 0.740 5.291 4.550 0.001 0.000 0.332 392 Y C -1.194 174.723 175.900 0.028 0.000 1.221 392 Y CA -1.055 57.096 58.100 0.086 0.000 1.059 392 Y CB 0.508 39.023 38.460 0.093 0.000 1.298 392 Y HN 0.518 nan 8.280 nan 0.000 0.459 393 S N 0.911 116.632 115.700 0.036 0.000 2.621 393 S HA 0.917 5.387 4.470 0.001 0.000 0.302 393 S C -0.705 173.927 174.600 0.052 0.000 1.093 393 S CA -0.037 58.109 58.200 -0.089 0.000 1.017 393 S CB 1.484 64.630 63.200 -0.091 0.000 1.077 393 S HN 1.536 nan 8.310 nan 0.000 0.517 394 S N 0.299 115.992 115.700 -0.012 0.000 2.579 394 S HA 0.729 5.199 4.470 0.001 0.000 0.272 394 S C -0.463 174.161 174.600 0.040 0.000 1.141 394 S CA -0.757 57.500 58.200 0.094 0.000 0.843 394 S CB 0.981 64.277 63.200 0.160 0.000 1.122 394 S HN 1.308 nan 8.310 nan 0.000 0.468 395 S N 0.674 116.419 115.700 0.075 0.000 2.592 395 S HA 0.585 5.056 4.470 0.001 0.000 0.271 395 S C -0.345 174.268 174.600 0.022 0.000 1.326 395 S CA -0.485 57.732 58.200 0.028 0.000 1.024 395 S CB 0.686 63.901 63.200 0.026 0.000 0.921 395 S HN 0.918 nan 8.310 nan 0.000 0.527 396 Q N 0.814 120.602 119.800 -0.020 0.000 2.589 396 Q HA 0.515 4.856 4.340 0.001 0.000 0.245 396 Q C 0.422 176.391 176.000 -0.052 0.000 0.931 396 Q CA 0.479 56.263 55.803 -0.032 0.000 0.730 396 Q CB 0.582 29.297 28.738 -0.037 0.000 1.315 396 Q HN 1.316 nan 8.270 nan 0.000 0.469 397 G N 2.853 111.609 108.800 -0.073 0.000 2.622 397 G HA2 -0.416 3.544 3.960 0.001 0.000 0.307 397 G HA3 -0.416 3.544 3.960 0.001 0.000 0.307 397 G C 0.661 175.523 174.900 -0.063 0.000 1.226 397 G CA 0.534 45.589 45.100 -0.075 0.000 0.997 397 G HN 0.766 nan 8.290 nan 0.000 0.551 398 M N 2.329 121.897 119.600 -0.053 0.000 2.595 398 M HA 0.385 4.866 4.480 0.001 0.000 0.248 398 M C 1.386 177.662 176.300 -0.040 0.000 1.119 398 M CA 1.931 57.205 55.300 -0.044 0.000 1.079 398 M CB -0.472 32.104 32.600 -0.040 0.000 1.472 398 M HN 0.970 nan 8.290 nan 0.000 0.501 399 G N -1.282 107.492 108.800 -0.044 0.000 2.857 399 G HA2 0.621 4.581 3.960 0.001 0.000 0.217 399 G HA3 0.621 4.581 3.960 0.001 0.000 0.217 399 G C -1.317 173.555 174.900 -0.047 0.000 1.357 399 G CA -0.528 44.545 45.100 -0.045 0.000 1.033 399 G HN 0.172 nan 8.290 nan 0.000 0.571 400 S N -1.763 113.903 115.700 -0.057 0.000 2.533 400 S HA 0.618 5.089 4.470 0.001 0.000 0.271 400 S C -0.846 173.698 174.600 -0.093 0.000 1.143 400 S CA -0.153 58.006 58.200 -0.069 0.000 0.891 400 S CB 1.341 64.492 63.200 -0.081 0.000 1.105 400 S HN 1.469 nan 8.310 nan 0.000 0.468 401 V N 1.812 121.659 119.914 -0.111 0.000 3.160 401 V HA 0.741 4.861 4.120 0.001 0.000 0.310 401 V C -1.218 174.752 176.094 -0.208 0.000 1.181 401 V CA -1.065 61.141 62.300 -0.156 0.000 1.047 401 V CB 1.469 33.208 31.823 -0.140 0.000 1.068 401 V HN 0.802 nan 8.190 nan 0.000 0.441 402 L N 1.816 122.880 121.223 -0.266 0.000 2.344 402 L HA 0.678 5.018 4.340 0.001 0.000 0.272 402 L C -0.305 176.356 176.870 -0.348 0.000 1.035 402 L CA -0.532 54.116 54.840 -0.320 0.000 0.807 402 L CB 1.568 43.418 42.059 -0.347 0.000 1.237 402 L HN 0.769 nan 8.230 nan 0.000 0.442 403 N N 2.024 120.428 118.700 -0.493 0.000 2.357 403 N HA 0.588 5.328 4.740 0.001 0.000 0.284 403 N C -1.567 173.757 175.510 -0.309 0.000 1.236 403 N CA -0.531 52.231 53.050 -0.480 0.000 0.774 403 N CB 3.211 41.214 38.487 -0.808 0.000 1.534 403 N HN 0.385 nan 8.380 nan 0.000 0.478 404 L N 0.979 122.184 121.223 -0.031 0.000 2.365 404 L HA 0.693 5.034 4.340 0.001 0.000 0.273 404 L C -1.254 175.794 176.870 0.297 0.000 1.000 404 L CA -0.721 54.250 54.840 0.219 0.000 0.819 404 L CB 1.785 44.017 42.059 0.288 0.000 1.284 404 L HN 0.317 nan 8.230 nan 0.000 0.418 405 V N 4.070 124.214 119.914 0.383 0.000 2.686 405 V HA 0.566 4.686 4.120 0.001 0.000 0.306 405 V C -0.246 176.018 176.094 0.284 0.000 1.065 405 V CA -0.217 62.261 62.300 0.297 0.000 0.894 405 V CB 2.535 34.509 31.823 0.250 0.000 1.004 405 V HN 0.938 nan 8.190 nan 0.000 0.424 406 S N 3.249 119.112 115.700 0.271 0.000 2.576 406 S HA 0.126 4.597 4.470 0.001 0.000 0.276 406 S C 1.267 175.941 174.600 0.122 0.000 1.339 406 S CA 0.289 58.622 58.200 0.221 0.000 1.039 406 S CB 1.135 64.483 63.200 0.246 0.000 0.902 406 S HN 1.326 nan 8.310 nan 0.000 0.516 407 T N -2.125 112.472 114.554 0.071 0.000 3.113 407 T HA -0.059 4.291 4.350 0.001 0.000 0.263 407 T C 0.677 175.327 174.700 -0.083 0.000 1.143 407 T CA 0.867 62.956 62.100 -0.019 0.000 1.090 407 T CB -0.710 68.113 68.868 -0.075 0.000 0.922 407 T HN 0.790 nan 8.240 nan 0.000 0.521 408 D N 0.209 120.593 120.400 -0.027 0.000 2.339 408 D HA 0.273 4.913 4.640 0.001 0.000 0.217 408 D C 1.708 177.999 176.300 -0.015 0.000 1.050 408 D CA 0.440 54.414 54.000 -0.043 0.000 0.856 408 D CB -0.687 40.100 40.800 -0.022 0.000 0.922 408 D HN 0.483 nan 8.370 nan 0.000 0.518 409 G N 0.717 109.526 108.800 0.014 0.000 2.179 409 G HA2 -0.421 3.540 3.960 0.001 0.000 0.260 409 G HA3 -0.421 3.540 3.960 0.001 0.000 0.260 409 G C 1.276 176.199 174.900 0.038 0.000 0.977 409 G CA 0.377 45.485 45.100 0.013 0.000 0.641 409 G HN 0.409 nan 8.290 nan 0.000 0.533 410 R N -1.204 119.342 120.500 0.077 0.000 2.066 410 R HA 0.206 4.546 4.340 0.001 0.000 0.232 410 R C 1.025 177.431 176.300 0.176 0.000 1.131 410 R CA 1.189 57.355 56.100 0.111 0.000 0.955 410 R CB 0.031 30.409 30.300 0.128 0.000 0.851 410 R HN 0.411 nan 8.270 nan 0.000 0.432 411 F N 1.302 121.296 119.950 0.075 0.000 2.469 411 F HA 0.384 4.911 4.527 0.001 0.000 0.332 411 F C -0.826 175.036 175.800 0.105 0.000 1.103 411 F CA -0.833 57.223 58.000 0.093 0.000 0.979 411 F CB 1.270 40.345 39.000 0.125 0.000 1.137 411 F HN -0.321 nan 8.300 nan 0.000 0.463 412 K N 4.572 124.476 120.400 -0.827 0.000 2.468 412 K HA 0.865 5.186 4.320 0.001 0.000 0.252 412 K C -1.653 174.512 176.600 -0.725 0.000 0.932 412 K CA -1.060 54.939 56.287 -0.481 0.000 0.794 412 K CB 2.183 34.542 32.500 -0.234 0.000 1.241 412 K HN 0.675 nan 8.250 nan 0.000 0.428 413 A N 2.315 124.963 122.820 -0.287 0.000 2.589 413 A HA 0.568 4.888 4.320 0.001 0.000 0.296 413 A C -1.492 176.060 177.584 -0.052 0.000 1.062 413 A CA -0.769 51.187 52.037 -0.134 0.000 0.686 413 A CB 1.517 20.592 19.000 0.126 0.000 1.282 413 A HN 0.725 nan 8.150 nan 0.000 0.404 414 R N 0.807 121.270 120.500 -0.061 0.000 2.457 414 R HA 0.614 4.955 4.340 0.001 0.000 0.284 414 R C -0.564 175.677 176.300 -0.098 0.000 1.024 414 R CA -0.507 55.535 56.100 -0.096 0.000 1.025 414 R CB 0.518 30.765 30.300 -0.087 0.000 1.063 414 R HN 0.647 nan 8.270 nan 0.000 0.493 415 L N 4.132 125.259 121.223 -0.160 0.000 2.475 415 L HA 0.320 4.661 4.340 0.001 0.000 0.253 415 L C -1.855 174.886 176.870 -0.215 0.000 1.198 415 L CA -1.432 53.284 54.840 -0.206 0.000 0.814 415 L CB 0.123 42.008 42.059 -0.289 0.000 1.134 415 L HN 0.613 nan 8.230 nan 0.000 0.478 416 P HA 0.191 nan 4.420 nan 0.000 0.268 416 P C -1.061 176.099 177.300 -0.233 0.000 1.204 416 P CA -0.301 62.637 63.100 -0.270 0.000 0.768 416 P CB 0.598 32.028 31.700 -0.450 0.000 0.842 417 A N 2.530 125.251 122.820 -0.166 0.000 2.425 417 A HA 0.466 4.786 4.320 0.001 0.000 0.242 417 A C 0.531 178.034 177.584 -0.136 0.000 1.077 417 A CA 0.557 52.510 52.037 -0.139 0.000 0.781 417 A CB -0.118 18.824 19.000 -0.097 0.000 1.020 417 A HN 0.524 nan 8.150 nan 0.000 0.494 418 T N -0.767 113.716 114.554 -0.117 0.000 2.838 418 T HA 0.425 4.776 4.350 0.001 0.000 0.292 418 T C -1.009 173.654 174.700 -0.062 0.000 1.113 418 T CA -0.097 61.951 62.100 -0.087 0.000 1.008 418 T CB 1.032 69.854 68.868 -0.077 0.000 1.259 418 T HN 0.757 nan 8.240 nan 0.000 0.520 419 D N 0.920 121.294 120.400 -0.043 0.000 2.597 419 D HA 0.455 5.096 4.640 0.001 0.000 0.228 419 D C 0.434 176.711 176.300 -0.040 0.000 1.120 419 D CA 0.007 53.984 54.000 -0.039 0.000 1.083 419 D CB -0.763 40.019 40.800 -0.030 0.000 1.116 419 D HN 0.953 nan 8.370 nan 0.000 0.487 420 G N 0.981 109.752 108.800 -0.048 0.000 2.352 420 G HA2 0.209 4.169 3.960 0.001 0.000 0.302 420 G HA3 0.209 4.169 3.960 0.001 0.000 0.302 420 G C -1.576 173.292 174.900 -0.053 0.000 1.370 420 G CA -0.870 44.200 45.100 -0.049 0.000 0.918 420 G HN 0.564 nan 8.290 nan 0.000 0.610 421 Q N -0.709 119.062 119.800 -0.048 0.000 2.243 421 Q HA 0.702 5.042 4.340 0.001 0.000 0.252 421 Q C -0.919 175.063 176.000 -0.031 0.000 0.909 421 Q CA -0.927 54.846 55.803 -0.049 0.000 0.922 421 Q CB 2.251 30.963 28.738 -0.043 0.000 1.215 421 Q HN 1.210 nan 8.270 nan 0.000 0.427 422 V N 3.519 123.396 119.914 -0.061 0.000 2.555 422 V HA 0.620 4.741 4.120 0.001 0.000 0.302 422 V C -1.198 174.848 176.094 -0.079 0.000 1.038 422 V CA -0.388 61.882 62.300 -0.051 0.000 0.887 422 V CB 1.690 33.419 31.823 -0.157 0.000 0.991 422 V HN 0.955 nan 8.190 nan 0.000 0.434 423 K N 4.486 124.872 120.400 -0.023 0.000 2.469 423 K HA 0.563 4.883 4.320 0.001 0.000 0.268 423 K C -1.037 175.566 176.600 0.005 0.000 1.027 423 K CA -0.876 55.295 56.287 -0.193 0.000 0.893 423 K CB 1.845 34.009 32.500 -0.560 0.000 1.460 423 K HN 0.540 nan 8.250 nan 0.000 0.449 424 F N 0.076 120.096 119.950 0.116 0.000 2.773 424 F HA -0.164 4.363 4.527 0.001 0.000 0.251 424 F C -2.080 173.817 175.800 0.162 0.000 1.020 424 F CA -0.347 57.736 58.000 0.138 0.000 0.924 424 F CB -1.858 37.221 39.000 0.132 0.000 0.919 424 F HN 0.262 nan 8.300 nan 0.000 0.846 425 P HA 0.566 nan 4.420 nan 0.000 0.282 425 P C -0.607 176.882 177.300 0.315 0.000 1.249 425 P CA -0.165 63.098 63.100 0.271 0.000 0.806 425 P CB 2.038 33.828 31.700 0.149 0.000 0.984 426 A N 3.116 126.155 122.820 0.366 0.000 2.375 426 A HA 0.416 4.736 4.320 0.001 0.000 0.295 426 A C -1.274 176.679 177.584 0.616 0.000 1.066 426 A CA -0.613 51.706 52.037 0.471 0.000 0.722 426 A CB 0.879 20.154 19.000 0.457 0.000 1.206 426 A HN 0.527 nan 8.150 nan 0.000 0.435 427 W N 3.881 125.360 121.300 0.299 0.000 2.287 427 W HA 0.429 5.090 4.660 0.001 0.000 0.313 427 W C 0.683 177.067 176.519 -0.225 0.000 1.267 427 W CA -0.067 57.340 57.345 0.103 0.000 1.201 427 W CB 1.653 31.134 29.460 0.036 0.000 1.196 427 W HN 0.882 nan 8.180 nan 0.000 0.536 428 S N 7.351 122.834 115.700 -0.361 0.000 2.600 428 S HA 0.410 4.881 4.470 0.001 0.000 0.265 428 S C -2.077 172.243 174.600 -0.467 0.000 1.325 428 S CA -0.962 56.494 58.200 -1.241 0.000 1.002 428 S CB 1.370 63.503 63.200 -1.779 0.000 0.921 428 S HN 0.373 nan 8.310 nan 0.000 0.554 429 P HA 0.229 nan 4.420 nan 0.000 0.279 429 P C -0.577 176.564 177.300 -0.265 0.000 1.282 429 P CA -0.574 62.344 63.100 -0.303 0.000 0.788 429 P CB 0.144 31.750 31.700 -0.158 0.000 1.139 430 Y N -0.947 119.284 120.300 -0.115 0.000 2.652 430 Y HA 0.078 4.629 4.550 0.001 0.000 0.344 430 Y C 1.199 177.061 175.900 -0.063 0.000 1.254 430 Y CA 0.904 58.954 58.100 -0.084 0.000 1.480 430 Y CB -0.394 38.026 38.460 -0.066 0.000 1.345 430 Y HN 0.094 nan 8.280 nan 0.000 0.617 431 L N 0.000 121.314 121.223 0.152 0.000 2.949 431 L HA 0.000 4.341 4.340 0.001 0.000 0.249 431 L CA 0.000 54.902 54.840 0.103 0.000 0.813 431 L CB 0.000 42.120 42.059 0.101 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502