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 3gf8_1_A DATA FIRST_RESID 34 DATA SEQUENCE ECRLSVKFKY DYNXEFADAF HAQVDKVELY VFDKNGKYLF KQAEEGSALS DATA SEQUENCE TGNYLXEVEL PVGQYQFXAW AGARDSYDIT SLTPGVSTLT DLKLKLKREA DATA SEQUENCE SLIINKRXET LWYGEVINVN FDGTVHQTET INLIRDTKIV RFGFQSYTGS DATA SEQUENCE WTLDXNDYDY EIIESNGHLG HDNSLLDDDV LSFRPYYXEQ KDPATAYVDX DATA SEQUENCE NTXRLXEDRK TRLVLTEKAS GKRVFDINLI DYLAXTNAEG KNLSTQEYLD DATA SEQUENCE RQSNYHIIFF LSESWLAVQI VVNGWVHRIQ EENQ 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.649 176.600 0.082 0.000 1.382 34 E CA 0.000 56.428 56.400 0.047 0.000 0.976 34 E CB 0.000 29.711 29.700 0.018 0.000 0.812 35 C N 1.371 120.691 119.300 0.034 0.000 2.580 35 C HA 0.696 5.155 4.460 -0.001 0.000 0.371 35 C C 0.378 175.585 174.990 0.361 0.000 1.308 35 C CA -0.494 58.533 59.018 0.015 0.000 2.428 35 C CB 0.727 28.369 27.740 -0.164 0.000 2.529 35 C HN 0.176 nan 8.230 nan 0.000 0.657 36 R N 0.327 121.161 120.500 0.556 0.000 2.686 36 R HA 0.695 5.034 4.340 -0.001 0.000 0.286 36 R C -1.147 175.252 176.300 0.165 0.000 0.969 36 R CA -0.683 55.599 56.100 0.303 0.000 0.898 36 R CB 1.632 32.029 30.300 0.162 0.000 1.183 36 R HN 0.611 nan 8.270 nan 0.000 0.456 37 L N 1.044 122.158 121.223 -0.182 0.000 2.287 37 L HA 0.685 5.025 4.340 -0.001 0.000 0.287 37 L C -0.364 176.394 176.870 -0.187 0.000 1.022 37 L CA 0.408 55.035 54.840 -0.356 0.000 0.814 37 L CB 1.925 43.451 42.059 -0.888 0.000 1.217 37 L HN 0.716 nan 8.230 nan 0.000 0.420 38 S N 3.065 118.691 115.700 -0.123 0.000 2.607 38 S HA 0.814 5.283 4.470 -0.001 0.000 0.303 38 S C -1.050 173.467 174.600 -0.139 0.000 1.086 38 S CA -0.590 57.530 58.200 -0.134 0.000 0.995 38 S CB 2.104 65.223 63.200 -0.134 0.000 1.084 38 S HN 0.403 nan 8.310 nan 0.000 0.507 39 V N 2.480 122.275 119.914 -0.198 0.000 2.487 39 V HA 0.480 4.600 4.120 -0.001 0.000 0.298 39 V C -0.194 175.658 176.094 -0.405 0.000 1.028 39 V CA -0.771 61.347 62.300 -0.303 0.000 0.860 39 V CB 1.633 33.222 31.823 -0.390 0.000 0.991 39 V HN 0.770 nan 8.190 nan 0.000 0.427 40 K N 3.988 124.148 120.400 -0.400 0.000 2.185 40 K HA 0.626 4.946 4.320 -0.001 0.000 0.269 40 K C -1.502 174.792 176.600 -0.510 0.000 0.987 40 K CA -0.422 55.662 56.287 -0.338 0.000 0.865 40 K CB 0.929 33.306 32.500 -0.204 0.000 1.090 40 K HN 0.440 nan 8.250 nan 0.000 0.450 41 F N 3.683 123.409 119.950 -0.373 0.000 2.420 41 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 41 F C 0.138 175.629 175.800 -0.516 0.000 1.113 41 F CA -0.486 57.231 58.000 -0.471 0.000 1.059 41 F CB 1.519 40.103 39.000 -0.694 0.000 1.128 41 F HN 0.414 nan 8.300 nan 0.000 0.475 42 K N 1.812 122.186 120.400 -0.043 0.000 2.385 42 K HA 0.563 4.882 4.320 -0.001 0.000 0.248 42 K C -1.991 174.752 176.600 0.238 0.000 0.955 42 K CA -0.960 55.372 56.287 0.075 0.000 0.816 42 K CB 2.335 34.869 32.500 0.055 0.000 1.250 42 K HN 0.580 nan 8.250 nan 0.000 0.434 43 Y N 3.281 123.663 120.300 0.137 0.000 2.662 43 Y HA 0.232 4.782 4.550 -0.001 0.000 0.358 43 Y C -1.060 174.921 175.900 0.136 0.000 1.041 43 Y CA -1.478 56.696 58.100 0.123 0.000 1.184 43 Y CB 0.361 38.825 38.460 0.005 0.000 1.114 43 Y HN 0.878 nan 8.280 nan 0.000 0.650 44 D N 0.793 121.181 120.400 -0.020 0.000 2.433 44 D HA -0.002 4.637 4.640 -0.001 0.000 0.211 44 D C 0.025 176.254 176.300 -0.118 0.000 1.114 44 D CA -0.051 53.879 54.000 -0.117 0.000 0.837 44 D CB -0.571 40.238 40.800 0.016 0.000 0.984 44 D HN 0.343 nan 8.370 nan 0.000 0.505 45 Y N 2.810 123.027 120.300 -0.139 0.000 2.603 45 Y HA 0.234 4.784 4.550 -0.001 0.000 0.341 45 Y C -0.359 175.446 175.900 -0.158 0.000 1.272 45 Y CA -0.627 57.410 58.100 -0.105 0.000 1.891 45 Y CB -1.074 37.430 38.460 0.073 0.000 1.910 45 Y HN 0.078 nan 8.280 nan 0.000 0.432 49 F N -0.063 119.856 119.950 -0.051 0.000 3.056 49 F HA -0.179 4.347 4.527 -0.002 0.000 0.266 49 F C 0.438 176.229 175.800 -0.016 0.000 0.957 49 F CA 1.018 59.001 58.000 -0.029 0.000 0.894 49 F CB -1.461 37.535 39.000 -0.008 0.000 0.832 49 F HN 0.446 nan 8.300 nan 0.000 0.745 50 A N -0.643 122.199 122.820 0.037 0.000 2.572 50 A HA 0.587 4.906 4.320 -0.001 0.000 0.295 50 A C -0.915 176.658 177.584 -0.019 0.000 1.072 50 A CA -0.757 51.305 52.037 0.043 0.000 0.691 50 A CB 1.178 20.217 19.000 0.066 0.000 1.291 50 A HN 0.027 nan 8.150 nan 0.000 0.404 51 D N 1.331 121.756 120.400 0.043 0.000 2.343 51 D HA 0.481 5.121 4.640 -0.001 0.000 0.255 51 D C 0.647 177.004 176.300 0.095 0.000 1.187 51 D CA 0.855 54.895 54.000 0.068 0.000 0.875 51 D CB 1.150 42.035 40.800 0.142 0.000 1.136 51 D HN 0.639 nan 8.370 nan 0.000 0.469 52 A N 4.116 126.947 122.820 0.019 0.000 2.535 52 A HA 0.120 4.440 4.320 -0.001 0.000 0.273 52 A C 1.334 178.923 177.584 0.009 0.000 1.267 52 A CA -0.546 51.483 52.037 -0.014 0.000 0.940 52 A CB -0.628 18.365 19.000 -0.012 0.000 1.101 52 A HN 0.626 nan 8.150 nan 0.000 0.521 53 F N 2.385 122.352 119.950 0.029 0.000 2.015 53 F HA -0.358 4.169 4.527 -0.001 0.000 0.297 53 F C 2.745 178.464 175.800 -0.135 0.000 1.141 53 F CA 2.746 60.726 58.000 -0.035 0.000 1.192 53 F CB -0.332 38.714 39.000 0.077 0.000 0.957 53 F HN 0.662 nan 8.300 nan 0.000 0.491 54 H N -0.254 118.835 119.070 0.032 0.000 2.422 54 H HA -0.051 4.505 4.556 -0.001 0.000 0.298 54 H C 1.988 177.222 175.328 -0.156 0.000 1.098 54 H CA 1.376 57.373 56.048 -0.084 0.000 1.315 54 H CB -1.397 28.430 29.762 0.107 0.000 1.382 54 H HN 0.408 nan 8.280 nan 0.000 0.523 55 A N 0.716 123.043 122.820 -0.821 0.000 1.970 55 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 55 A C 2.215 179.650 177.584 -0.248 0.000 1.170 55 A CA 1.290 53.066 52.037 -0.436 0.000 0.645 55 A CB -0.073 18.689 19.000 -0.397 0.000 0.816 55 A HN 0.543 nan 8.150 nan 0.000 0.447 56 Q N -1.448 118.182 119.800 -0.284 0.000 2.342 56 Q HA 0.229 4.569 4.340 -0.001 0.000 0.261 56 Q C -0.664 175.144 176.000 -0.321 0.000 0.841 56 Q CA 0.047 55.760 55.803 -0.149 0.000 0.969 56 Q CB 1.121 29.913 28.738 0.091 0.000 1.136 56 Q HN 0.325 nan 8.270 nan 0.000 0.528 57 V N 3.480 122.939 119.914 -0.758 0.000 2.350 57 V HA 0.074 4.193 4.120 -0.001 0.000 0.276 57 V C -0.138 175.542 176.094 -0.689 0.000 1.028 57 V CA -0.157 61.578 62.300 -0.942 0.000 0.860 57 V CB 1.219 32.210 31.823 -1.387 0.000 0.990 57 V HN 0.293 nan 8.190 nan 0.000 0.453 58 D N 3.105 123.297 120.400 -0.347 0.000 2.402 58 D HA 0.143 4.783 4.640 -0.001 0.000 0.216 58 D C 0.215 176.395 176.300 -0.200 0.000 1.128 58 D CA -0.139 53.702 54.000 -0.265 0.000 0.833 58 D CB 0.483 41.193 40.800 -0.149 0.000 0.971 58 D HN 0.519 nan 8.370 nan 0.000 0.503 59 K N 0.575 120.866 120.400 -0.183 0.000 2.561 59 K HA 0.432 4.751 4.320 -0.001 0.000 0.254 59 K C -1.759 174.768 176.600 -0.121 0.000 0.942 59 K CA -0.823 55.392 56.287 -0.120 0.000 0.818 59 K CB 2.315 34.803 32.500 -0.021 0.000 1.306 59 K HN -0.063 nan 8.250 nan 0.000 0.435 60 V N -0.222 119.587 119.914 -0.175 0.000 2.735 60 V HA 0.672 4.791 4.120 -0.001 0.000 0.310 60 V C -0.999 175.060 176.094 -0.058 0.000 1.061 60 V CA -0.681 61.480 62.300 -0.233 0.000 0.913 60 V CB 1.670 33.007 31.823 -0.810 0.000 1.005 60 V HN 0.928 nan 8.190 nan 0.000 0.428 61 E N 2.846 123.098 120.200 0.086 0.000 2.255 61 E HA 0.529 4.879 4.350 -0.001 0.000 0.256 61 E C -1.770 174.954 176.600 0.207 0.000 0.887 61 E CA -0.794 55.686 56.400 0.133 0.000 0.782 61 E CB 2.003 31.828 29.700 0.209 0.000 1.214 61 E HN 0.852 nan 8.360 nan 0.000 0.417 62 L N 5.114 126.396 121.223 0.099 0.000 2.305 62 L HA 0.385 4.725 4.340 -0.001 0.000 0.281 62 L C -1.562 175.224 176.870 -0.139 0.000 1.085 62 L CA -0.131 54.763 54.840 0.090 0.000 0.813 62 L CB 0.348 42.414 42.059 0.011 0.000 1.157 62 L HN 0.485 nan 8.230 nan 0.000 0.436 63 Y N 3.957 124.252 120.300 -0.008 0.000 2.341 63 Y HA 0.581 5.130 4.550 -0.001 0.000 0.337 63 Y C -0.215 175.537 175.900 -0.247 0.000 1.014 63 Y CA -0.626 57.445 58.100 -0.048 0.000 1.111 63 Y CB 1.811 40.419 38.460 0.245 0.000 1.194 63 Y HN 0.250 nan 8.280 nan 0.000 0.462 64 V N 5.259 124.814 119.914 -0.599 0.000 2.448 64 V HA 0.467 4.586 4.120 -0.001 0.000 0.295 64 V C -0.799 174.933 176.094 -0.604 0.000 1.025 64 V CA -1.048 60.888 62.300 -0.607 0.000 0.859 64 V CB 0.979 32.046 31.823 -1.260 0.000 0.988 64 V HN 0.499 nan 8.190 nan 0.000 0.431 65 F N 2.431 122.433 119.950 0.087 0.000 2.579 65 F HA 0.614 5.141 4.527 0.000 0.000 0.324 65 F C 0.335 176.270 175.800 0.224 0.000 1.058 65 F CA -0.909 57.174 58.000 0.138 0.000 0.944 65 F CB 1.678 40.771 39.000 0.155 0.000 1.245 65 F HN 0.661 nan 8.300 nan 0.000 0.477 66 D N 0.618 121.224 120.400 0.343 0.000 2.511 66 D HA 0.336 4.976 4.640 -0.001 0.000 0.276 66 D C 1.219 177.567 176.300 0.081 0.000 1.220 66 D CA -0.085 54.037 54.000 0.205 0.000 1.077 66 D CB 0.013 40.898 40.800 0.142 0.000 1.126 66 D HN 0.491 nan 8.370 nan 0.000 0.583 67 K N -0.077 120.293 120.400 -0.049 0.000 2.034 67 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 67 K C 1.633 178.233 176.600 0.001 0.000 1.051 67 K CA 2.133 58.386 56.287 -0.056 0.000 0.931 67 K CB -1.571 30.880 32.500 -0.082 0.000 0.715 67 K HN 0.588 nan 8.250 nan 0.000 0.446 68 N N -0.462 118.253 118.700 0.026 0.000 2.571 68 N HA 0.059 4.798 4.740 -0.001 0.000 0.189 68 N C 1.361 176.906 175.510 0.058 0.000 1.154 68 N CA 1.088 54.161 53.050 0.038 0.000 0.907 68 N CB 0.259 38.774 38.487 0.047 0.000 0.977 68 N HN 0.792 nan 8.380 nan 0.000 0.449 69 G N 0.194 109.050 108.800 0.093 0.000 2.159 69 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.256 69 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.256 69 G C -0.051 174.989 174.900 0.234 0.000 0.977 69 G CA -0.029 45.130 45.100 0.098 0.000 0.652 69 G HN 0.193 nan 8.290 nan 0.000 0.531 70 K N -0.007 120.553 120.400 0.268 0.000 2.249 70 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 70 K C 0.145 177.005 176.600 0.432 0.000 1.033 70 K CA -0.879 55.603 56.287 0.324 0.000 0.946 70 K CB 1.056 33.675 32.500 0.198 0.000 1.005 70 K HN 0.246 nan 8.250 nan 0.000 0.469 71 Y N 2.876 123.345 120.300 0.282 0.000 2.610 71 Y HA -0.110 4.439 4.550 -0.002 0.000 0.332 71 Y C 0.815 176.657 175.900 -0.097 0.000 1.201 71 Y CA 0.654 58.678 58.100 -0.126 0.000 1.465 71 Y CB 0.339 38.764 38.460 -0.058 0.000 1.283 71 Y HN 0.554 nan 8.280 nan 0.000 0.563 72 L N 5.556 126.338 121.223 -0.734 0.000 2.435 72 L HA 0.263 4.602 4.340 -0.001 0.000 0.195 72 L C -0.704 175.752 176.870 -0.689 0.000 1.072 72 L CA 0.150 54.688 54.840 -0.504 0.000 0.833 72 L CB 0.161 42.041 42.059 -0.298 0.000 1.081 72 L HN 0.682 nan 8.230 nan 0.000 0.485 73 F N -1.291 117.947 119.950 -1.186 0.000 2.842 73 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 73 F C -1.468 173.934 175.800 -0.662 0.000 1.159 73 F CA -1.679 55.780 58.000 -0.902 0.000 0.902 73 F CB 0.812 39.545 39.000 -0.446 0.000 1.311 73 F HN -0.190 nan 8.300 nan 0.000 0.453 74 K N 0.782 121.142 120.400 -0.067 0.000 2.350 74 K HA 0.754 5.074 4.320 -0.001 0.000 0.241 74 K C -1.775 174.825 176.600 -0.001 0.000 0.994 74 K CA -0.900 55.241 56.287 -0.245 0.000 0.839 74 K CB 2.802 34.924 32.500 -0.630 0.000 1.244 74 K HN 0.927 nan 8.250 nan 0.000 0.443 75 Q N 0.856 120.612 119.800 -0.073 0.000 2.268 75 Q HA 0.520 4.859 4.340 -0.001 0.000 0.266 75 Q C -2.060 173.936 176.000 -0.007 0.000 1.006 75 Q CA -0.635 55.168 55.803 -0.000 0.000 0.824 75 Q CB 2.310 31.084 28.738 0.059 0.000 1.306 75 Q HN 0.834 nan 8.270 nan 0.000 0.424 76 A N 3.601 126.421 122.820 0.001 0.000 2.342 76 A HA 0.760 5.079 4.320 -0.001 0.000 0.323 76 A C -1.152 176.444 177.584 0.021 0.000 1.125 76 A CA -0.431 51.614 52.037 0.012 0.000 0.785 76 A CB 1.679 20.687 19.000 0.013 0.000 1.221 76 A HN 0.802 nan 8.150 nan 0.000 0.463 77 E N 1.041 121.248 120.200 0.011 0.000 2.383 77 E HA 0.576 4.925 4.350 -0.001 0.000 0.275 77 E C -1.180 175.369 176.600 -0.084 0.000 0.918 77 E CA -0.457 55.943 56.400 0.000 0.000 0.764 77 E CB 1.864 31.622 29.700 0.096 0.000 1.252 77 E HN 0.834 nan 8.360 nan 0.000 0.449 78 E N 1.927 122.071 120.200 -0.093 0.000 2.423 78 E HA 0.670 5.019 4.350 -0.001 0.000 0.280 78 E C -0.072 176.462 176.600 -0.109 0.000 1.030 78 E CA -0.613 55.714 56.400 -0.121 0.000 0.812 78 E CB 1.527 31.186 29.700 -0.069 0.000 1.313 78 E HN 0.805 nan 8.360 nan 0.000 0.456 79 G N 0.863 109.590 108.800 -0.122 0.000 2.512 79 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.210 79 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.210 79 G C 0.723 175.562 174.900 -0.103 0.000 1.295 79 G CA 0.289 45.334 45.100 -0.090 0.000 0.934 79 G HN 1.219 nan 8.290 nan 0.000 0.554 80 S N -0.044 115.622 115.700 -0.057 0.000 2.399 80 S HA 0.161 4.631 4.470 -0.001 0.000 0.231 80 S C 2.701 177.289 174.600 -0.021 0.000 1.022 80 S CA 2.173 60.352 58.200 -0.036 0.000 0.983 80 S CB -0.613 62.581 63.200 -0.010 0.000 0.803 80 S HN 2.199 nan 8.310 nan 0.000 0.480 81 A N 1.904 124.716 122.820 -0.014 0.000 1.948 81 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 81 A C 2.086 179.699 177.584 0.049 0.000 1.177 81 A CA 1.638 53.714 52.037 0.065 0.000 0.636 81 A CB -0.834 18.244 19.000 0.130 0.000 0.815 81 A HN 0.478 nan 8.150 nan 0.000 0.449 82 L N 0.499 121.600 121.223 -0.204 0.000 2.376 82 L HA -0.061 4.279 4.340 -0.001 0.000 0.219 82 L C 2.558 179.429 176.870 0.001 0.000 1.133 82 L CA 1.839 56.507 54.840 -0.288 0.000 0.816 82 L CB -0.374 41.377 42.059 -0.514 0.000 0.933 82 L HN 0.556 nan 8.230 nan 0.000 0.449 83 S N -2.777 112.921 115.700 -0.003 0.000 2.548 83 S HA -0.059 4.411 4.470 -0.001 0.000 0.215 83 S C 1.921 176.605 174.600 0.140 0.000 0.976 83 S CA 0.499 58.730 58.200 0.052 0.000 0.908 83 S CB -0.706 62.493 63.200 -0.001 0.000 0.781 83 S HN 0.523 nan 8.310 nan 0.000 0.519 84 T N -1.595 113.042 114.554 0.139 0.000 2.881 84 T HA 0.256 4.606 4.350 -0.001 0.000 0.270 84 T C 1.891 176.625 174.700 0.056 0.000 1.068 84 T CA 1.423 63.583 62.100 0.101 0.000 1.131 84 T CB -0.935 67.998 68.868 0.109 0.000 0.871 84 T HN 1.223 nan 8.240 nan 0.000 0.479 85 G N 1.400 110.251 108.800 0.085 0.000 2.213 85 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.226 85 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.226 85 G C 0.595 175.515 174.900 0.033 0.000 0.992 85 G CA 0.151 45.203 45.100 -0.079 0.000 0.632 85 G HN 0.552 nan 8.290 nan 0.000 0.511 86 N N -0.461 118.297 118.700 0.097 0.000 2.241 86 N HA 0.161 4.900 4.740 -0.001 0.000 0.238 86 N C -0.096 175.483 175.510 0.114 0.000 1.244 86 N CA -0.368 52.726 53.050 0.074 0.000 0.880 86 N CB 0.700 39.206 38.487 0.032 0.000 1.179 86 N HN 0.464 nan 8.380 nan 0.000 0.513 87 Y N 2.105 122.465 120.300 0.101 0.000 2.721 87 Y HA 0.119 4.669 4.550 -0.001 0.000 0.329 87 Y C -0.128 175.812 175.900 0.067 0.000 1.211 87 Y CA 0.636 58.806 58.100 0.118 0.000 1.512 87 Y CB 0.253 38.860 38.460 0.246 0.000 1.249 87 Y HN -0.030 nan 8.280 nan 0.000 0.549 91 V N 2.374 122.213 119.914 -0.124 0.000 2.334 91 V HA 0.416 4.535 4.120 -0.001 0.000 0.281 91 V C 0.188 176.198 176.094 -0.139 0.000 1.016 91 V CA -0.775 61.449 62.300 -0.127 0.000 0.832 91 V CB 1.440 33.159 31.823 -0.173 0.000 0.999 91 V HN 0.682 nan 8.190 nan 0.000 0.439 92 E N 3.900 124.018 120.200 -0.136 0.000 2.217 92 E HA 0.484 4.833 4.350 -0.001 0.000 0.279 92 E C -0.903 175.645 176.600 -0.087 0.000 1.068 92 E CA 0.054 56.386 56.400 -0.113 0.000 0.882 92 E CB 0.820 30.443 29.700 -0.128 0.000 1.039 92 E HN 0.420 nan 8.360 nan 0.000 0.418 93 L N 5.771 126.975 121.223 -0.032 0.000 2.472 93 L HA 0.490 4.830 4.340 -0.001 0.000 0.260 93 L C -2.504 174.494 176.870 0.215 0.000 0.963 93 L CA -2.106 52.744 54.840 0.017 0.000 0.829 93 L CB 1.907 43.854 42.059 -0.186 0.000 1.348 93 L HN 0.405 nan 8.230 nan 0.000 0.408 94 P HA 0.268 nan 4.420 nan 0.000 0.274 94 P C -0.738 176.853 177.300 0.485 0.000 1.246 94 P CA -0.447 62.849 63.100 0.325 0.000 0.795 94 P CB 0.480 32.334 31.700 0.257 0.000 1.006 95 V N 0.769 120.862 119.914 0.299 0.000 2.720 95 V HA 0.368 4.487 4.120 -0.001 0.000 0.307 95 V C 1.140 177.378 176.094 0.240 0.000 1.071 95 V CA 1.849 64.261 62.300 0.187 0.000 1.199 95 V CB -0.569 31.247 31.823 -0.011 0.000 0.900 95 V HN 1.064 nan 8.190 nan 0.000 0.494 96 G N 4.200 113.127 108.800 0.211 0.000 2.343 96 G HA2 0.272 4.231 3.960 -0.001 0.000 0.289 96 G HA3 0.272 4.231 3.960 -0.001 0.000 0.289 96 G C -1.633 173.109 174.900 -0.264 0.000 1.295 96 G CA -0.832 44.216 45.100 -0.087 0.000 0.869 96 G HN 0.531 nan 8.290 nan 0.000 0.522 97 Q N -0.559 118.920 119.800 -0.536 0.000 2.282 97 Q HA 0.710 5.050 4.340 -0.001 0.000 0.260 97 Q C -1.527 174.048 176.000 -0.709 0.000 0.964 97 Q CA -0.525 55.021 55.803 -0.428 0.000 0.880 97 Q CB 2.249 30.862 28.738 -0.208 0.000 1.286 97 Q HN 0.526 nan 8.270 nan 0.000 0.445 98 Y N -0.423 119.873 120.300 -0.008 0.000 2.615 98 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 98 Y C -0.556 175.326 175.900 -0.030 0.000 1.089 98 Y CA -1.026 57.094 58.100 0.033 0.000 1.049 98 Y CB 1.946 40.475 38.460 0.116 0.000 1.296 98 Y HN 0.420 nan 8.280 nan 0.000 0.470 99 Q N 1.310 121.281 119.800 0.285 0.000 2.312 99 Q HA 0.567 4.907 4.340 -0.001 0.000 0.263 99 Q C -1.506 174.789 176.000 0.492 0.000 0.995 99 Q CA -0.757 55.177 55.803 0.217 0.000 0.853 99 Q CB 2.083 30.916 28.738 0.158 0.000 1.300 99 Q HN 0.392 nan 8.270 nan 0.000 0.448 103 W N 0.354 121.795 121.300 0.235 0.000 2.702 103 W HA 0.676 5.336 4.660 0.000 0.000 0.331 103 W C 0.188 176.802 176.519 0.158 0.000 1.049 103 W CA -0.014 57.434 57.345 0.172 0.000 1.230 103 W CB 2.491 32.041 29.460 0.149 0.000 1.408 103 W HN 1.188 nan 8.180 nan 0.000 0.492 104 A N 1.625 124.710 122.820 0.441 0.000 2.365 104 A HA 0.759 5.079 4.320 -0.001 0.000 0.318 104 A C 0.641 178.465 177.584 0.400 0.000 1.091 104 A CA 0.018 52.235 52.037 0.300 0.000 0.763 104 A CB 1.270 20.377 19.000 0.177 0.000 1.248 104 A HN 1.488 nan 8.150 nan 0.000 0.442 105 G N 0.037 109.008 108.800 0.286 0.000 2.184 105 G HA2 0.122 4.082 3.960 -0.001 0.000 0.264 105 G HA3 0.122 4.082 3.960 -0.001 0.000 0.264 105 G C 0.679 175.703 174.900 0.207 0.000 0.975 105 G CA 0.500 45.770 45.100 0.283 0.000 0.642 105 G HN 2.261 nan 8.290 nan 0.000 0.536 106 A N 0.178 123.103 122.820 0.176 0.000 2.396 106 A HA 0.770 5.090 4.320 -0.001 0.000 0.279 106 A C 0.922 178.635 177.584 0.216 0.000 1.165 106 A CA 0.927 53.072 52.037 0.180 0.000 0.824 106 A CB 0.247 19.261 19.000 0.023 0.000 1.100 106 A HN 0.595 nan 8.150 nan 0.000 0.516 107 R N 1.074 121.731 120.500 0.263 0.000 2.841 107 R HA 0.254 4.593 4.340 -0.001 0.000 0.098 107 R C -0.054 176.286 176.300 0.067 0.000 0.781 107 R CA -0.599 55.576 56.100 0.124 0.000 0.587 107 R CB 0.027 30.370 30.300 0.072 0.000 0.551 107 R HN 0.581 nan 8.270 nan 0.000 0.341 108 D N 0.883 121.271 120.400 -0.019 0.000 2.310 108 D HA -0.020 4.620 4.640 -0.001 0.000 0.212 108 D C 1.297 177.491 176.300 -0.177 0.000 0.965 108 D CA 1.091 55.048 54.000 -0.072 0.000 0.879 108 D CB 0.020 40.778 40.800 -0.069 0.000 0.921 108 D HN 0.181 nan 8.370 nan 0.000 0.510 109 S N -0.413 115.059 115.700 -0.379 0.000 2.489 109 S HA -0.039 4.431 4.470 -0.001 0.000 0.228 109 S C 0.100 174.282 174.600 -0.696 0.000 0.995 109 S CA 0.392 58.184 58.200 -0.681 0.000 0.934 109 S CB 0.088 62.623 63.200 -1.108 0.000 0.771 109 S HN 0.242 nan 8.310 nan 0.000 0.522 110 Y N 1.018 121.280 120.300 -0.063 0.000 2.462 110 Y HA 0.491 5.041 4.550 -0.000 0.000 0.346 110 Y C -0.482 175.371 175.900 -0.078 0.000 0.976 110 Y CA -1.774 56.272 58.100 -0.091 0.000 1.044 110 Y CB 0.937 39.311 38.460 -0.144 0.000 1.230 110 Y HN -0.104 nan 8.280 nan 0.000 0.455 111 D N 3.455 123.895 120.400 0.067 0.000 2.233 111 D HA 0.426 5.065 4.640 -0.001 0.000 0.240 111 D C -0.542 175.764 176.300 0.010 0.000 1.074 111 D CA -0.042 53.976 54.000 0.030 0.000 0.838 111 D CB 1.825 42.627 40.800 0.004 0.000 1.124 111 D HN 0.434 nan 8.370 nan 0.000 0.475 112 I N 1.717 122.295 120.570 0.013 0.000 2.354 112 I HA 0.103 4.272 4.170 -0.001 0.000 0.292 112 I C 1.035 177.183 176.117 0.053 0.000 0.989 112 I CA -0.782 60.515 61.300 -0.005 0.000 1.188 112 I CB 1.551 39.555 38.000 0.008 0.000 1.342 112 I HN 0.237 nan 8.210 nan 0.000 0.457 113 T N 2.107 116.693 114.554 0.054 0.000 2.946 113 T HA 0.092 4.441 4.350 -0.001 0.000 0.312 113 T C 0.276 175.013 174.700 0.063 0.000 1.066 113 T CA -0.662 61.473 62.100 0.058 0.000 1.138 113 T CB 0.335 69.239 68.868 0.060 0.000 1.014 113 T HN 0.508 nan 8.240 nan 0.000 0.544 114 S N 2.751 118.479 115.700 0.046 0.000 2.457 114 S HA 0.484 4.953 4.470 -0.001 0.000 0.289 114 S C 0.133 174.717 174.600 -0.027 0.000 1.163 114 S CA -0.926 57.294 58.200 0.032 0.000 1.078 114 S CB 0.358 63.587 63.200 0.047 0.000 0.987 114 S HN 0.548 nan 8.310 nan 0.000 0.482 115 L N 2.249 123.383 121.223 -0.149 0.000 2.352 115 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 115 L C 0.196 177.004 176.870 -0.103 0.000 1.034 115 L CA -0.655 54.010 54.840 -0.292 0.000 0.806 115 L CB 1.499 43.009 42.059 -0.915 0.000 1.244 115 L HN 0.485 nan 8.230 nan 0.000 0.447 116 T N 1.995 116.570 114.554 0.035 0.000 2.758 116 T HA 0.319 4.669 4.350 -0.001 0.000 0.285 116 T C -2.493 172.401 174.700 0.324 0.000 0.981 116 T CA -1.294 60.910 62.100 0.173 0.000 0.965 116 T CB 1.499 70.434 68.868 0.112 0.000 0.927 116 T HN 0.257 nan 8.240 nan 0.000 0.448 117 P HA 0.163 nan 4.420 nan 0.000 0.261 117 P C 1.092 178.498 177.300 0.177 0.000 1.183 117 P CA 1.003 64.260 63.100 0.260 0.000 0.761 117 P CB 0.246 32.021 31.700 0.125 0.000 0.785 118 G N 1.481 110.382 108.800 0.168 0.000 2.179 118 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 118 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 118 G C 0.644 175.623 174.900 0.131 0.000 0.977 118 G CA 0.323 45.501 45.100 0.131 0.000 0.641 118 G HN 0.435 nan 8.290 nan 0.000 0.533 119 V N -0.002 120.005 119.914 0.155 0.000 3.029 119 V HA 0.270 4.390 4.120 -0.001 0.000 0.230 119 V C 1.715 177.891 176.094 0.137 0.000 1.254 119 V CA 1.364 63.738 62.300 0.124 0.000 1.276 119 V CB 0.268 32.152 31.823 0.101 0.000 1.080 119 V HN 0.347 nan 8.190 nan 0.000 0.495 120 S N 1.427 117.228 115.700 0.167 0.000 2.593 120 S HA 0.474 4.944 4.470 -0.001 0.000 0.269 120 S C 0.209 174.958 174.600 0.248 0.000 1.334 120 S CA 0.200 58.495 58.200 0.158 0.000 1.015 120 S CB 1.102 64.355 63.200 0.088 0.000 0.912 120 S HN 0.766 nan 8.310 nan 0.000 0.541 121 T N -1.534 113.132 114.554 0.188 0.000 2.864 121 T HA 0.518 4.868 4.350 -0.001 0.000 0.289 121 T C 1.085 175.779 174.700 -0.010 0.000 1.082 121 T CA -0.976 61.216 62.100 0.155 0.000 1.009 121 T CB 0.341 69.221 68.868 0.020 0.000 1.234 121 T HN 0.276 nan 8.240 nan 0.000 0.526 122 L N 0.855 121.800 121.223 -0.463 0.000 2.051 122 L HA -0.143 4.197 4.340 -0.001 0.000 0.214 122 L C 3.134 179.669 176.870 -0.559 0.000 1.076 122 L CA 2.321 56.681 54.840 -0.800 0.000 0.758 122 L CB -0.818 40.564 42.059 -1.129 0.000 0.890 122 L HN 1.060 nan 8.230 nan 0.000 0.433 123 T N -4.805 109.481 114.554 -0.446 0.000 3.007 123 T HA -0.153 4.197 4.350 -0.001 0.000 0.270 123 T C 1.342 176.031 174.700 -0.018 0.000 1.107 123 T CA 1.081 63.075 62.100 -0.177 0.000 1.118 123 T CB -0.330 68.489 68.868 -0.083 0.000 0.889 123 T HN 0.259 nan 8.240 nan 0.000 0.506 124 D N 0.686 121.075 120.400 -0.018 0.000 2.312 124 D HA 0.097 4.736 4.640 -0.001 0.000 0.211 124 D C 0.512 176.846 176.300 0.056 0.000 0.964 124 D CA 0.213 54.232 54.000 0.032 0.000 0.877 124 D CB -0.164 40.659 40.800 0.039 0.000 0.924 124 D HN 0.358 nan 8.370 nan 0.000 0.515 125 L N 1.480 122.747 121.223 0.074 0.000 2.315 125 L HA 0.205 4.544 4.340 -0.001 0.000 0.283 125 L C -0.290 176.670 176.870 0.150 0.000 1.089 125 L CA 0.246 55.151 54.840 0.108 0.000 0.833 125 L CB 0.167 42.305 42.059 0.132 0.000 1.170 125 L HN -0.260 nan 8.230 nan 0.000 0.442 126 K N 5.425 125.897 120.400 0.119 0.000 2.502 126 K HA 0.553 4.873 4.320 -0.001 0.000 0.257 126 K C -1.654 174.985 176.600 0.064 0.000 0.938 126 K CA -0.834 55.517 56.287 0.107 0.000 0.819 126 K CB 2.671 35.233 32.500 0.103 0.000 1.333 126 K HN 0.510 nan 8.250 nan 0.000 0.434 127 L N 1.854 123.074 121.223 -0.005 0.000 2.356 127 L HA 0.507 4.846 4.340 -0.001 0.000 0.277 127 L C -1.307 175.585 176.870 0.037 0.000 0.996 127 L CA -0.452 54.272 54.840 -0.195 0.000 0.822 127 L CB 1.249 42.826 42.059 -0.804 0.000 1.256 127 L HN 0.580 nan 8.230 nan 0.000 0.413 128 K N 4.952 125.377 120.400 0.041 0.000 2.426 128 K HA 0.359 4.678 4.320 -0.001 0.000 0.254 128 K C -1.224 175.415 176.600 0.066 0.000 0.936 128 K CA -0.876 55.434 56.287 0.040 0.000 0.801 128 K CB 1.797 34.209 32.500 -0.147 0.000 1.139 128 K HN 0.589 nan 8.250 nan 0.000 0.424 129 L N 4.317 125.606 121.223 0.110 0.000 2.513 129 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 129 L C -0.455 176.399 176.870 -0.027 0.000 1.187 129 L CA 0.688 55.588 54.840 0.100 0.000 0.895 129 L CB 0.195 42.339 42.059 0.142 0.000 1.147 129 L HN 0.540 nan 8.230 nan 0.000 0.483 130 K N 5.634 125.984 120.400 -0.085 0.000 2.401 130 K HA 0.302 4.621 4.320 -0.001 0.000 0.278 130 K C -0.266 176.273 176.600 -0.102 0.000 1.018 130 K CA -0.307 55.923 56.287 -0.095 0.000 0.981 130 K CB 0.464 32.899 32.500 -0.109 0.000 0.933 130 K HN 0.562 nan 8.250 nan 0.000 0.477 131 R N 1.802 122.244 120.500 -0.096 0.000 2.774 131 R HA 0.338 4.677 4.340 -0.001 0.000 0.272 131 R C -0.857 175.393 176.300 -0.083 0.000 1.000 131 R CA -0.733 55.306 56.100 -0.102 0.000 0.906 131 R CB 0.685 30.912 30.300 -0.122 0.000 1.227 131 R HN 0.582 nan 8.270 nan 0.000 0.468 132 E N 0.319 120.473 120.200 -0.077 0.000 2.359 132 E HA 0.433 4.782 4.350 -0.001 0.000 0.255 132 E C 0.942 177.505 176.600 -0.061 0.000 1.191 132 E CA -0.125 56.238 56.400 -0.062 0.000 0.952 132 E CB 0.916 30.583 29.700 -0.055 0.000 1.152 132 E HN 0.684 nan 8.360 nan 0.000 0.496 133 A N 0.837 123.628 122.820 -0.050 0.000 1.986 133 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 133 A C 2.124 179.678 177.584 -0.049 0.000 1.171 133 A CA 2.245 54.254 52.037 -0.046 0.000 0.640 133 A CB -0.872 18.106 19.000 -0.036 0.000 0.811 133 A HN 0.559 nan 8.150 nan 0.000 0.451 134 S N -0.629 115.041 115.700 -0.051 0.000 2.507 134 S HA 0.036 4.505 4.470 -0.001 0.000 0.235 134 S C 0.963 175.523 174.600 -0.067 0.000 0.988 134 S CA 0.881 59.050 58.200 -0.052 0.000 0.944 134 S CB -0.787 62.385 63.200 -0.047 0.000 0.762 134 S HN 0.951 nan 8.310 nan 0.000 0.526 135 L N -0.898 120.275 121.223 -0.083 0.000 4.429 135 L HA -0.162 4.177 4.340 -0.001 0.000 0.422 135 L C -0.299 176.479 176.870 -0.154 0.000 1.149 135 L CA 0.152 54.923 54.840 -0.115 0.000 0.972 135 L CB -2.121 39.882 42.059 -0.095 0.000 2.059 135 L HN 0.446 nan 8.230 nan 0.000 0.870 136 I N 1.434 121.927 120.570 -0.128 0.000 2.353 136 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 136 I C 0.439 176.463 176.117 -0.155 0.000 0.992 136 I CA -0.433 60.789 61.300 -0.131 0.000 1.268 136 I CB 1.528 39.488 38.000 -0.066 0.000 1.387 136 I HN -0.011 nan 8.210 nan 0.000 0.478 137 I N 6.377 126.817 120.570 -0.217 0.000 2.389 137 I HA 0.218 4.387 4.170 -0.001 0.000 0.288 137 I C -0.208 175.917 176.117 0.013 0.000 0.999 137 I CA -0.383 60.823 61.300 -0.156 0.000 1.129 137 I CB 1.406 39.204 38.000 -0.338 0.000 1.288 137 I HN 0.675 nan 8.210 nan 0.000 0.444 138 N N 5.194 123.929 118.700 0.058 0.000 2.377 138 N HA 0.080 4.819 4.740 -0.001 0.000 0.259 138 N C -0.336 175.275 175.510 0.170 0.000 1.332 138 N CA -0.638 52.496 53.050 0.139 0.000 0.877 138 N CB 0.396 38.945 38.487 0.103 0.000 1.299 138 N HN 0.606 nan 8.380 nan 0.000 0.501 139 K N -0.524 119.946 120.400 0.117 0.000 2.166 139 K HA 0.517 4.836 4.320 -0.001 0.000 0.245 139 K C -0.222 176.348 176.600 -0.049 0.000 0.967 139 K CA -0.922 55.390 56.287 0.043 0.000 0.863 139 K CB 2.311 34.792 32.500 -0.031 0.000 1.107 139 K HN 0.002 nan 8.250 nan 0.000 0.436 143 T N 2.616 117.123 114.554 -0.078 0.000 2.916 143 T HA 0.295 4.645 4.350 -0.001 0.000 0.303 143 T C -0.023 174.448 174.700 -0.381 0.000 1.025 143 T CA -0.086 61.815 62.100 -0.331 0.000 1.142 143 T CB 0.073 68.593 68.868 -0.581 0.000 0.947 143 T HN 0.372 nan 8.240 nan 0.000 0.544 144 L N 4.822 125.771 121.223 -0.455 0.000 2.313 144 L HA 0.567 4.906 4.340 -0.001 0.000 0.283 144 L C -1.363 175.314 176.870 -0.322 0.000 1.013 144 L CA -0.563 54.110 54.840 -0.278 0.000 0.816 144 L CB 0.816 42.668 42.059 -0.344 0.000 1.236 144 L HN 0.635 nan 8.230 nan 0.000 0.419 145 W N 4.396 125.747 121.300 0.085 0.000 2.666 145 W HA 0.289 4.948 4.660 -0.002 0.000 0.334 145 W C -1.102 175.571 176.519 0.257 0.000 1.051 145 W CA -0.863 56.546 57.345 0.105 0.000 1.224 145 W CB 1.710 31.150 29.460 -0.034 0.000 1.405 145 W HN 0.436 nan 8.180 nan 0.000 0.513 146 Y N 1.186 121.635 120.300 0.249 0.000 2.330 146 Y HA 0.598 5.147 4.550 -0.002 0.000 0.336 146 Y C 0.159 176.012 175.900 -0.078 0.000 1.036 146 Y CA -0.372 57.641 58.100 -0.146 0.000 1.125 146 Y CB 1.284 39.596 38.460 -0.246 0.000 1.194 146 Y HN 0.381 nan 8.280 nan 0.000 0.469 147 G N 6.116 114.365 108.800 -0.917 0.000 2.384 147 G HA2 0.318 4.277 3.960 -0.001 0.000 0.316 147 G HA3 0.318 4.277 3.960 -0.001 0.000 0.316 147 G C -1.011 173.309 174.900 -0.968 0.000 1.160 147 G CA -0.732 44.018 45.100 -0.583 0.000 0.936 147 G HN 0.765 nan 8.290 nan 0.000 0.455 148 E N 1.006 120.857 120.200 -0.582 0.000 2.404 148 E HA 0.124 4.473 4.350 -0.001 0.000 0.261 148 E C 0.067 176.546 176.600 -0.202 0.000 1.074 148 E CA -0.400 55.787 56.400 -0.355 0.000 0.917 148 E CB 1.587 31.238 29.700 -0.082 0.000 0.965 148 E HN 0.197 nan 8.360 nan 0.000 0.433 149 V N 3.695 123.564 119.914 -0.075 0.000 2.572 149 V HA 0.105 4.224 4.120 -0.001 0.000 0.291 149 V C 0.417 176.502 176.094 -0.015 0.000 1.039 149 V CA 0.277 62.574 62.300 -0.006 0.000 1.055 149 V CB -0.364 31.487 31.823 0.047 0.000 0.969 149 V HN 0.452 nan 8.190 nan 0.000 0.482 150 I N 2.106 122.669 120.570 -0.013 0.000 2.785 150 I HA 0.655 4.825 4.170 -0.001 0.000 0.302 150 I C -0.389 175.671 176.117 -0.095 0.000 1.069 150 I CA -0.932 60.330 61.300 -0.063 0.000 1.045 150 I CB 2.228 40.169 38.000 -0.099 0.000 1.236 150 I HN 0.338 nan 8.210 nan 0.000 0.429 151 N N 3.638 122.278 118.700 -0.101 0.000 2.455 151 N HA 0.464 5.204 4.740 -0.001 0.000 0.280 151 N C -1.022 174.382 175.510 -0.177 0.000 1.055 151 N CA -0.313 52.671 53.050 -0.110 0.000 0.961 151 N CB 2.468 40.914 38.487 -0.067 0.000 1.121 151 N HN 0.419 nan 8.380 nan 0.000 0.476 152 V N 2.588 122.368 119.914 -0.222 0.000 2.487 152 V HA 0.286 4.405 4.120 -0.001 0.000 0.298 152 V C -0.142 175.923 176.094 -0.048 0.000 1.028 152 V CA -0.897 61.249 62.300 -0.256 0.000 0.860 152 V CB 1.690 33.097 31.823 -0.693 0.000 0.991 152 V HN 0.585 nan 8.190 nan 0.000 0.427 153 N N 4.055 122.758 118.700 0.005 0.000 2.479 153 N HA 0.399 5.139 4.740 -0.001 0.000 0.261 153 N C -1.697 173.917 175.510 0.173 0.000 0.979 153 N CA -0.402 52.684 53.050 0.059 0.000 0.930 153 N CB 1.343 39.832 38.487 0.003 0.000 1.172 153 N HN 0.506 nan 8.380 nan 0.000 0.499 154 F N 3.738 123.726 119.950 0.063 0.000 2.460 154 F HA 0.332 4.857 4.527 -0.002 0.000 0.341 154 F C 0.301 176.141 175.800 0.066 0.000 1.130 154 F CA -1.257 56.793 58.000 0.083 0.000 0.962 154 F CB 1.136 40.235 39.000 0.165 0.000 1.171 154 F HN 0.463 nan 8.300 nan 0.000 0.436 155 D N 2.401 122.578 120.400 -0.371 0.000 2.369 155 D HA 0.215 4.854 4.640 -0.001 0.000 0.211 155 D C 1.611 177.576 176.300 -0.557 0.000 1.077 155 D CA 0.557 54.340 54.000 -0.362 0.000 0.842 155 D CB 0.189 40.875 40.800 -0.190 0.000 0.947 155 D HN 0.866 nan 8.370 nan 0.000 0.509 156 G N 0.269 108.391 108.800 -1.130 0.000 2.184 156 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.264 156 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.264 156 G C 1.247 175.906 174.900 -0.401 0.000 0.975 156 G CA 1.143 45.740 45.100 -0.838 0.000 0.642 156 G HN 0.634 nan 8.290 nan 0.000 0.536 157 T N -2.276 112.087 114.554 -0.318 0.000 3.054 157 T HA 0.455 4.804 4.350 -0.001 0.000 0.259 157 T C 1.008 175.604 174.700 -0.172 0.000 1.092 157 T CA 1.379 63.363 62.100 -0.194 0.000 1.121 157 T CB 0.246 69.028 68.868 -0.142 0.000 0.912 157 T HN 1.755 nan 8.240 nan 0.000 0.489 158 V N -1.529 118.290 119.914 -0.157 0.000 3.007 158 V HA 0.564 4.683 4.120 -0.001 0.000 0.311 158 V C -0.919 175.166 176.094 -0.015 0.000 1.120 158 V CA -1.546 60.691 62.300 -0.107 0.000 0.980 158 V CB 1.566 33.372 31.823 -0.029 0.000 1.033 158 V HN 0.241 nan 8.190 nan 0.000 0.429 159 H N 2.581 121.707 119.070 0.093 0.000 2.886 159 H HA 0.485 5.041 4.556 -0.001 0.000 0.329 159 H C -0.308 175.082 175.328 0.104 0.000 1.044 159 H CA 0.581 56.697 56.048 0.113 0.000 1.456 159 H CB 1.233 31.029 29.762 0.057 0.000 1.464 159 H HN 0.852 nan 8.280 nan 0.000 0.573 160 Q N 1.693 121.647 119.800 0.256 0.000 2.331 160 Q HA 0.356 4.696 4.340 -0.001 0.000 0.272 160 Q C -1.340 174.694 176.000 0.057 0.000 1.062 160 Q CA -0.741 55.157 55.803 0.157 0.000 0.806 160 Q CB 1.783 30.672 28.738 0.252 0.000 1.312 160 Q HN 0.582 nan 8.270 nan 0.000 0.431 161 T N 3.149 117.710 114.554 0.011 0.000 2.840 161 T HA 0.347 4.697 4.350 -0.001 0.000 0.287 161 T C -1.053 173.611 174.700 -0.061 0.000 0.991 161 T CA -0.767 61.306 62.100 -0.045 0.000 0.964 161 T CB 1.093 69.925 68.868 -0.060 0.000 0.954 161 T HN 0.431 nan 8.240 nan 0.000 0.438 162 E N 2.045 122.195 120.200 -0.082 0.000 2.283 162 E HA 0.483 4.833 4.350 -0.001 0.000 0.267 162 E C -0.337 176.171 176.600 -0.153 0.000 1.045 162 E CA -0.568 55.770 56.400 -0.103 0.000 0.884 162 E CB 1.272 30.911 29.700 -0.101 0.000 1.106 162 E HN 0.442 nan 8.360 nan 0.000 0.408 163 T N 1.928 116.392 114.554 -0.150 0.000 2.792 163 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 163 T C 0.190 174.775 174.700 -0.192 0.000 0.990 163 T CA -0.626 61.362 62.100 -0.186 0.000 0.960 163 T CB 0.657 69.454 68.868 -0.119 0.000 0.939 163 T HN 0.176 nan 8.240 nan 0.000 0.439 164 I N 3.706 124.098 120.570 -0.296 0.000 2.342 164 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 164 I C 0.393 176.464 176.117 -0.076 0.000 1.010 164 I CA -0.633 60.549 61.300 -0.197 0.000 1.308 164 I CB 1.024 38.874 38.000 -0.249 0.000 1.400 164 I HN 0.590 nan 8.210 nan 0.000 0.488 165 N N 6.961 125.633 118.700 -0.047 0.000 2.422 165 N HA 0.421 5.161 4.740 -0.001 0.000 0.266 165 N C -1.152 174.387 175.510 0.049 0.000 1.007 165 N CA -0.306 52.749 53.050 0.009 0.000 0.941 165 N CB 0.867 39.339 38.487 -0.025 0.000 1.115 165 N HN 0.450 nan 8.380 nan 0.000 0.492 166 L N 4.052 125.377 121.223 0.170 0.000 2.309 166 L HA 0.542 4.882 4.340 -0.001 0.000 0.282 166 L C -0.265 176.859 176.870 0.423 0.000 1.036 166 L CA -0.748 54.242 54.840 0.249 0.000 0.806 166 L CB 1.238 43.415 42.059 0.197 0.000 1.220 166 L HN 0.448 nan 8.230 nan 0.000 0.429 167 I N 3.169 123.989 120.570 0.417 0.000 2.436 167 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 167 I C -0.024 176.324 176.117 0.386 0.000 1.010 167 I CA -0.636 60.937 61.300 0.455 0.000 1.098 167 I CB 2.080 40.281 38.000 0.335 0.000 1.266 167 I HN 0.576 nan 8.210 nan 0.000 0.434 168 R N 4.252 124.928 120.500 0.293 0.000 2.389 168 R HA 0.135 4.474 4.340 -0.001 0.000 0.295 168 R C -0.227 176.042 176.300 -0.051 0.000 1.075 168 R CA 0.012 56.033 56.100 -0.132 0.000 1.005 168 R CB 0.738 30.912 30.300 -0.209 0.000 0.987 168 R HN 0.562 nan 8.270 nan 0.000 0.452 169 D N 1.141 121.465 120.400 -0.126 0.000 2.423 169 D HA -0.001 4.639 4.640 -0.001 0.000 0.212 169 D C -0.073 176.180 176.300 -0.079 0.000 1.060 169 D CA 0.737 54.718 54.000 -0.033 0.000 0.872 169 D CB 0.596 41.430 40.800 0.056 0.000 1.012 169 D HN 0.645 nan 8.370 nan 0.000 0.503 170 T N -0.424 114.035 114.554 -0.160 0.000 2.882 170 T HA 0.548 4.898 4.350 -0.001 0.000 0.287 170 T C -0.016 174.620 174.700 -0.108 0.000 0.992 170 T CA -0.745 61.282 62.100 -0.122 0.000 1.076 170 T CB 2.089 70.885 68.868 -0.120 0.000 0.961 170 T HN -0.320 nan 8.240 nan 0.000 0.490 171 K N 3.057 123.417 120.400 -0.068 0.000 2.426 171 K HA 0.501 4.820 4.320 -0.001 0.000 0.254 171 K C -0.784 175.823 176.600 0.011 0.000 0.936 171 K CA -0.515 55.770 56.287 -0.004 0.000 0.801 171 K CB 2.493 34.991 32.500 -0.004 0.000 1.139 171 K HN 0.683 nan 8.250 nan 0.000 0.424 172 I N 2.583 123.186 120.570 0.055 0.000 2.392 172 I HA 0.346 4.516 4.170 -0.001 0.000 0.295 172 I C 0.011 176.153 176.117 0.041 0.000 0.985 172 I CA -1.257 60.080 61.300 0.061 0.000 1.221 172 I CB 1.840 39.878 38.000 0.064 0.000 1.366 172 I HN 0.256 nan 8.210 nan 0.000 0.467 173 V N 3.998 123.868 119.914 -0.074 0.000 2.638 173 V HA 0.601 4.720 4.120 -0.001 0.000 0.306 173 V C -0.723 175.123 176.094 -0.412 0.000 1.052 173 V CA -0.847 61.284 62.300 -0.281 0.000 0.885 173 V CB 1.792 33.273 31.823 -0.570 0.000 0.999 173 V HN 0.880 nan 8.190 nan 0.000 0.424 174 R N 4.377 124.647 120.500 -0.383 0.000 2.265 174 R HA 0.637 4.976 4.340 -0.001 0.000 0.328 174 R C -1.792 174.361 176.300 -0.245 0.000 0.969 174 R CA -0.490 55.401 56.100 -0.348 0.000 0.832 174 R CB 0.933 30.895 30.300 -0.562 0.000 1.139 174 R HN 0.707 nan 8.270 nan 0.000 0.457 175 F N 2.213 122.207 119.950 0.073 0.000 2.420 175 F HA 0.541 5.068 4.527 -0.001 0.000 0.342 175 F C 0.939 176.705 175.800 -0.056 0.000 1.113 175 F CA -0.664 57.355 58.000 0.032 0.000 1.059 175 F CB 2.223 41.295 39.000 0.120 0.000 1.128 175 F HN 0.606 nan 8.300 nan 0.000 0.475 176 G N 2.287 111.087 108.800 -0.001 0.000 2.448 176 G HA2 0.678 4.638 3.960 -0.001 0.000 0.324 176 G HA3 0.678 4.638 3.960 -0.001 0.000 0.324 176 G C -1.936 172.689 174.900 -0.459 0.000 1.203 176 G CA -0.501 44.555 45.100 -0.073 0.000 0.954 176 G HN 0.342 nan 8.290 nan 0.000 0.480 177 F N 0.195 120.185 119.950 0.066 0.000 2.536 177 F HA 0.508 5.034 4.527 -0.001 0.000 0.322 177 F C 0.276 175.953 175.800 -0.205 0.000 1.144 177 F CA -0.625 57.345 58.000 -0.049 0.000 0.924 177 F CB 2.407 41.393 39.000 -0.024 0.000 1.181 177 F HN 0.314 nan 8.300 nan 0.000 0.438 178 Q N 0.558 120.211 119.800 -0.244 0.000 2.456 178 Q HA 0.460 4.799 4.340 -0.001 0.000 0.283 178 Q C -0.777 174.973 176.000 -0.416 0.000 1.084 178 Q CA -1.353 54.228 55.803 -0.370 0.000 0.801 178 Q CB 2.497 30.986 28.738 -0.415 0.000 1.434 178 Q HN 0.542 nan 8.270 nan 0.000 0.419 179 S N 0.234 115.548 115.700 -0.644 0.000 2.537 179 S HA -0.034 4.436 4.470 -0.001 0.000 0.286 179 S C 0.385 174.929 174.600 -0.093 0.000 1.299 179 S CA 0.032 57.827 58.200 -0.674 0.000 1.067 179 S CB 0.172 62.642 63.200 -1.216 0.000 0.864 179 S HN 0.697 nan 8.310 nan 0.000 0.494 180 Y N 4.488 124.827 120.300 0.065 0.000 2.181 180 Y HA -0.100 4.450 4.550 -0.001 0.000 0.288 180 Y C 2.518 178.485 175.900 0.111 0.000 1.146 180 Y CA 2.438 60.660 58.100 0.204 0.000 1.164 180 Y CB -0.701 37.881 38.460 0.203 0.000 0.982 180 Y HN 0.802 nan 8.280 nan 0.000 0.515 181 T N -3.380 111.171 114.554 -0.004 0.000 3.081 181 T HA 0.266 4.615 4.350 -0.001 0.000 0.250 181 T C 1.621 176.265 174.700 -0.093 0.000 1.100 181 T CA 0.428 62.464 62.100 -0.106 0.000 1.038 181 T CB -0.509 68.414 68.868 0.092 0.000 0.962 181 T HN 0.678 nan 8.240 nan 0.000 0.516 182 G N 1.784 110.504 108.800 -0.133 0.000 2.203 182 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 182 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 182 G C 0.886 175.740 174.900 -0.077 0.000 1.012 182 G CA 0.771 45.775 45.100 -0.159 0.000 0.749 182 G HN 1.164 nan 8.290 nan 0.000 0.512 183 S N -0.998 114.720 115.700 0.029 0.000 2.575 183 S HA 0.427 4.896 4.470 -0.001 0.000 0.215 183 S C 0.654 175.418 174.600 0.274 0.000 0.966 183 S CA 0.431 58.721 58.200 0.151 0.000 0.911 183 S CB -0.121 63.204 63.200 0.209 0.000 0.780 183 S HN 1.457 nan 8.310 nan 0.000 0.514 184 W N -0.618 120.683 121.300 0.002 0.000 3.248 184 W HA 0.512 5.172 4.660 -0.001 0.000 0.311 184 W C -1.995 174.522 176.519 -0.002 0.000 1.258 184 W CA -0.890 56.456 57.345 0.002 0.000 1.191 184 W CB 0.331 29.788 29.460 -0.005 0.000 1.389 184 W HN -0.203 nan 8.180 nan 0.000 0.561 185 T N 3.785 118.371 114.554 0.054 0.000 2.733 185 T HA 0.326 4.675 4.350 -0.001 0.000 0.294 185 T C 0.001 174.673 174.700 -0.046 0.000 0.956 185 T CA -0.455 61.575 62.100 -0.117 0.000 0.987 185 T CB 1.128 69.993 68.868 -0.006 0.000 0.920 185 T HN 0.418 nan 8.240 nan 0.000 0.470 186 L N 4.607 125.590 121.223 -0.401 0.000 2.418 186 L HA 0.242 4.581 4.340 -0.001 0.000 0.274 186 L C 0.422 177.339 176.870 0.079 0.000 1.135 186 L CA -0.072 54.701 54.840 -0.112 0.000 0.870 186 L CB 0.249 42.071 42.059 -0.395 0.000 1.154 186 L HN 0.632 nan 8.230 nan 0.000 0.462 190 D N 0.629 120.942 120.400 -0.145 0.000 2.312 190 D HA 0.038 4.678 4.640 -0.001 0.000 0.211 190 D C -0.268 175.488 176.300 -0.905 0.000 0.964 190 D CA 1.159 54.808 54.000 -0.586 0.000 0.877 190 D CB 0.103 40.428 40.800 -0.790 0.000 0.924 190 D HN 0.395 nan 8.370 nan 0.000 0.515 191 Y N 0.248 120.476 120.300 -0.120 0.000 2.562 191 Y HA 0.351 4.900 4.550 -0.001 0.000 0.343 191 Y C 0.327 175.949 175.900 -0.463 0.000 1.025 191 Y CA -1.298 56.581 58.100 -0.368 0.000 1.082 191 Y CB 1.308 39.404 38.460 -0.605 0.000 1.264 191 Y HN -0.342 nan 8.280 nan 0.000 0.478 192 D N 0.444 120.654 120.400 -0.317 0.000 2.277 192 D HA 0.312 4.951 4.640 -0.001 0.000 0.250 192 D C -1.306 174.673 176.300 -0.535 0.000 1.032 192 D CA -0.163 53.675 54.000 -0.271 0.000 0.947 192 D CB 1.161 41.898 40.800 -0.106 0.000 1.159 192 D HN 0.383 nan 8.370 nan 0.000 0.460 193 Y N 0.116 120.423 120.300 0.012 0.000 2.406 193 Y HA 0.382 4.931 4.550 -0.001 0.000 0.340 193 Y C 0.163 176.104 175.900 0.068 0.000 0.975 193 Y CA -0.738 57.376 58.100 0.023 0.000 1.056 193 Y CB 1.807 40.319 38.460 0.086 0.000 1.210 193 Y HN 0.085 nan 8.280 nan 0.000 0.448 194 E N 3.464 123.776 120.200 0.187 0.000 2.314 194 E HA 0.590 4.940 4.350 -0.001 0.000 0.272 194 E C -1.367 175.351 176.600 0.195 0.000 0.884 194 E CA -0.816 55.691 56.400 0.179 0.000 0.753 194 E CB 2.984 32.739 29.700 0.090 0.000 1.213 194 E HN 0.488 nan 8.360 nan 0.000 0.432 195 I N 3.318 124.050 120.570 0.269 0.000 2.354 195 I HA 0.389 4.559 4.170 -0.001 0.000 0.292 195 I C -0.563 175.736 176.117 0.303 0.000 0.989 195 I CA -0.648 60.803 61.300 0.251 0.000 1.188 195 I CB 0.994 39.140 38.000 0.244 0.000 1.342 195 I HN 0.345 nan 8.210 nan 0.000 0.457 196 I N 6.157 126.843 120.570 0.195 0.000 2.382 196 I HA 0.457 4.626 4.170 -0.001 0.000 0.286 196 I C -0.481 175.734 176.117 0.163 0.000 1.002 196 I CA -0.275 61.128 61.300 0.172 0.000 1.135 196 I CB 1.671 39.717 38.000 0.076 0.000 1.288 196 I HN 0.505 nan 8.210 nan 0.000 0.448 197 E N 3.493 123.828 120.200 0.225 0.000 2.396 197 E HA 0.311 4.661 4.350 -0.001 0.000 0.280 197 E C -0.937 175.780 176.600 0.196 0.000 1.065 197 E CA -0.644 55.863 56.400 0.178 0.000 0.831 197 E CB 1.660 31.453 29.700 0.155 0.000 1.272 197 E HN 0.374 nan 8.360 nan 0.000 0.443 198 S N 2.044 117.821 115.700 0.128 0.000 2.560 198 S HA 0.220 4.689 4.470 -0.001 0.000 0.227 198 S C 0.040 174.714 174.600 0.122 0.000 1.280 198 S CA -0.551 57.716 58.200 0.111 0.000 1.260 198 S CB -0.815 62.427 63.200 0.070 0.000 1.002 198 S HN 0.455 nan 8.310 nan 0.000 0.509 199 N N 0.580 119.381 118.700 0.167 0.000 2.279 199 N HA 0.185 4.925 4.740 -0.001 0.000 0.226 199 N C 0.883 176.496 175.510 0.171 0.000 1.126 199 N CA -0.143 52.989 53.050 0.136 0.000 0.846 199 N CB -0.106 38.434 38.487 0.089 0.000 1.050 199 N HN 0.493 nan 8.380 nan 0.000 0.502 200 G N -1.114 107.802 108.800 0.193 0.000 3.233 200 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.227 200 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.227 200 G C -0.448 174.559 174.900 0.178 0.000 1.175 200 G CA -0.265 44.948 45.100 0.189 0.000 0.781 200 G HN 0.541 nan 8.290 nan 0.000 0.542 201 H N 0.013 119.108 119.070 0.041 0.000 3.078 201 H HA 0.463 5.019 4.556 -0.000 0.000 0.319 201 H C -1.087 174.248 175.328 0.012 0.000 0.995 201 H CA -0.739 55.318 56.048 0.015 0.000 1.417 201 H CB 0.987 30.759 29.762 0.017 0.000 1.598 201 H HN -0.073 nan 8.280 nan 0.000 0.515 202 L N 4.410 125.665 121.223 0.054 0.000 2.307 202 L HA 0.443 4.783 4.340 -0.001 0.000 0.284 202 L C 1.067 177.946 176.870 0.015 0.000 1.023 202 L CA -0.779 54.074 54.840 0.021 0.000 0.810 202 L CB 1.756 43.886 42.059 0.119 0.000 1.231 202 L HN 0.620 nan 8.230 nan 0.000 0.423 203 G N 0.057 108.826 108.800 -0.052 0.000 2.616 203 G HA2 0.078 4.038 3.960 -0.001 0.000 0.268 203 G HA3 0.078 4.038 3.960 -0.001 0.000 0.268 203 G C 0.989 175.912 174.900 0.038 0.000 1.213 203 G CA -0.269 44.807 45.100 -0.039 0.000 0.926 203 G HN 0.898 nan 8.290 nan 0.000 0.523 204 H N -0.718 118.395 119.070 0.072 0.000 2.489 204 H HA -0.103 4.451 4.556 -0.002 0.000 0.293 204 H C 0.835 176.208 175.328 0.074 0.000 1.066 204 H CA 1.553 57.656 56.048 0.091 0.000 1.305 204 H CB -0.023 29.733 29.762 -0.010 0.000 1.386 204 H HN 0.490 nan 8.280 nan 0.000 0.551 205 D N -0.640 119.308 120.400 -0.754 0.000 2.340 205 D HA -0.036 4.604 4.640 -0.001 0.000 0.217 205 D C 0.443 176.362 176.300 -0.634 0.000 1.081 205 D CA -0.022 53.671 54.000 -0.511 0.000 0.842 205 D CB -0.475 39.999 40.800 -0.544 0.000 0.934 205 D HN 0.248 nan 8.370 nan 0.000 0.511 206 N N -0.394 117.831 118.700 -0.790 0.000 2.878 206 N HA -0.199 4.541 4.740 -0.001 0.000 0.247 206 N C -0.795 174.509 175.510 -0.343 0.000 1.021 206 N CA 1.000 53.574 53.050 -0.794 0.000 0.873 206 N CB -1.606 36.036 38.487 -1.409 0.000 1.128 206 N HN 0.456 nan 8.380 nan 0.000 0.571 207 S N -0.549 114.989 115.700 -0.269 0.000 2.610 207 S HA 0.586 5.055 4.470 -0.001 0.000 0.273 207 S C 0.241 174.776 174.600 -0.107 0.000 1.274 207 S CA -0.895 57.206 58.200 -0.164 0.000 1.023 207 S CB 1.518 64.625 63.200 -0.155 0.000 0.962 207 S HN 0.181 nan 8.310 nan 0.000 0.523 208 L N 2.541 123.725 121.223 -0.064 0.000 2.433 208 L HA 0.308 4.647 4.340 -0.001 0.000 0.275 208 L C 0.269 177.115 176.870 -0.041 0.000 1.128 208 L CA 0.375 55.198 54.840 -0.028 0.000 0.875 208 L CB -0.427 41.633 42.059 0.003 0.000 1.171 208 L HN 0.634 nan 8.230 nan 0.000 0.463 209 L N 1.978 123.159 121.223 -0.070 0.000 2.475 209 L HA 0.241 4.580 4.340 -0.001 0.000 0.253 209 L C 0.287 177.174 176.870 0.028 0.000 1.198 209 L CA -0.919 53.865 54.840 -0.093 0.000 0.814 209 L CB 0.355 42.196 42.059 -0.363 0.000 1.134 209 L HN 0.475 nan 8.230 nan 0.000 0.478 210 D N 0.697 121.127 120.400 0.050 0.000 2.443 210 D HA 0.260 4.899 4.640 -0.001 0.000 0.239 210 D C -0.488 175.906 176.300 0.157 0.000 1.136 210 D CA 0.576 54.625 54.000 0.082 0.000 0.879 210 D CB 0.835 41.671 40.800 0.060 0.000 1.195 210 D HN 0.403 nan 8.370 nan 0.000 0.443 211 D N 0.082 120.547 120.400 0.108 0.000 2.671 211 D HA 0.120 4.760 4.640 -0.001 0.000 0.273 211 D C -1.272 175.052 176.300 0.041 0.000 1.264 211 D CA -0.595 53.457 54.000 0.086 0.000 0.788 211 D CB 1.356 42.226 40.800 0.116 0.000 1.324 211 D HN 0.001 nan 8.370 nan 0.000 0.424 212 D N -0.041 120.365 120.400 0.009 0.000 2.368 212 D HA 0.160 4.799 4.640 -0.001 0.000 0.240 212 D C 0.080 176.385 176.300 0.007 0.000 1.169 212 D CA 0.079 54.078 54.000 -0.003 0.000 0.906 212 D CB 0.949 41.732 40.800 -0.028 0.000 1.187 212 D HN 0.029 nan 8.370 nan 0.000 0.435 213 V N 2.529 122.446 119.914 0.005 0.000 2.508 213 V HA 0.113 4.233 4.120 -0.001 0.000 0.281 213 V C 0.615 176.696 176.094 -0.022 0.000 1.041 213 V CA -0.216 62.093 62.300 0.015 0.000 1.016 213 V CB 0.373 32.206 31.823 0.017 0.000 0.984 213 V HN 0.225 nan 8.190 nan 0.000 0.478 214 L N 3.758 124.963 121.223 -0.030 0.000 2.334 214 L HA 0.526 4.865 4.340 -0.001 0.000 0.275 214 L C 0.369 177.155 176.870 -0.139 0.000 1.036 214 L CA -0.233 54.499 54.840 -0.181 0.000 0.807 214 L CB 1.848 43.655 42.059 -0.419 0.000 1.231 214 L HN 0.599 nan 8.230 nan 0.000 0.438 215 S N 1.871 117.454 115.700 -0.194 0.000 2.474 215 S HA 0.511 4.981 4.470 -0.001 0.000 0.320 215 S C -0.680 173.848 174.600 -0.119 0.000 1.067 215 S CA -0.590 57.570 58.200 -0.066 0.000 1.127 215 S CB -0.238 62.941 63.200 -0.036 0.000 0.971 215 S HN 0.283 nan 8.310 nan 0.000 0.472 216 F N 4.535 124.528 119.950 0.072 0.000 2.420 216 F HA 0.530 5.057 4.527 -0.001 0.000 0.352 216 F C 1.193 177.066 175.800 0.123 0.000 1.108 216 F CA -0.410 57.648 58.000 0.097 0.000 1.162 216 F CB 0.906 39.972 39.000 0.111 0.000 1.118 216 F HN 0.350 nan 8.300 nan 0.000 0.510 217 R N 2.599 123.261 120.500 0.270 0.000 2.888 217 R HA 0.488 4.827 4.340 -0.001 0.000 0.266 217 R C -2.759 173.667 176.300 0.209 0.000 1.020 217 R CA -2.252 53.981 56.100 0.222 0.000 0.963 217 R CB 1.319 31.708 30.300 0.149 0.000 1.197 217 R HN 0.256 nan 8.270 nan 0.000 0.481 218 P HA -0.070 nan 4.420 nan 0.000 0.265 218 P C -0.444 176.906 177.300 0.083 0.000 1.193 218 P CA 0.410 63.535 63.100 0.041 0.000 0.765 218 P CB 0.184 31.871 31.700 -0.021 0.000 0.823 219 Y N 1.940 122.320 120.300 0.133 0.000 2.478 219 Y HA 0.367 4.916 4.550 -0.001 0.000 0.261 219 Y C 0.193 176.205 175.900 0.186 0.000 1.127 219 Y CA -0.239 57.938 58.100 0.128 0.000 1.288 219 Y CB -0.306 38.220 38.460 0.110 0.000 1.084 219 Y HN 0.315 nan 8.280 nan 0.000 0.530 223 Q N 3.384 123.058 119.800 -0.209 0.000 2.155 223 Q HA 0.256 4.596 4.340 -0.001 0.000 0.273 223 Q C 1.229 177.199 176.000 -0.051 0.000 0.857 223 Q CA 0.738 56.482 55.803 -0.097 0.000 1.116 223 Q CB 0.313 29.020 28.738 -0.051 0.000 1.209 223 Q HN 0.598 nan 8.270 nan 0.000 0.460 224 K N -0.053 120.318 120.400 -0.048 0.000 1.990 224 K HA -0.182 4.137 4.320 -0.001 0.000 0.225 224 K C 0.704 177.307 176.600 0.006 0.000 1.053 224 K CA 2.179 58.460 56.287 -0.010 0.000 0.982 224 K CB -1.793 30.714 32.500 0.013 0.000 0.734 224 K HN 0.653 nan 8.250 nan 0.000 0.448 225 D N 1.057 121.470 120.400 0.021 0.000 2.274 225 D HA 0.480 5.120 4.640 -0.001 0.000 0.239 225 D C -1.768 174.546 176.300 0.023 0.000 1.104 225 D CA -1.200 52.814 54.000 0.023 0.000 0.840 225 D CB 0.919 41.740 40.800 0.034 0.000 1.100 225 D HN 0.216 nan 8.370 nan 0.000 0.477 226 P HA -0.174 nan 4.420 nan 0.000 0.219 226 P C 1.598 178.902 177.300 0.007 0.000 1.144 226 P CA 1.962 65.068 63.100 0.010 0.000 0.806 226 P CB 0.353 32.052 31.700 -0.001 0.000 0.771 227 A N -1.542 121.284 122.820 0.010 0.000 1.903 227 A HA -0.003 4.316 4.320 -0.001 0.000 0.213 227 A C 2.470 180.087 177.584 0.055 0.000 1.185 227 A CA 2.089 54.134 52.037 0.013 0.000 0.628 227 A CB -1.871 17.135 19.000 0.010 0.000 0.830 227 A HN 0.263 nan 8.150 nan 0.000 0.446 228 T N 0.056 114.656 114.554 0.076 0.000 2.759 228 T HA 0.307 4.657 4.350 -0.001 0.000 0.269 228 T C 1.278 176.109 174.700 0.218 0.000 1.042 228 T CA 1.500 63.685 62.100 0.141 0.000 1.140 228 T CB -0.902 68.041 68.868 0.126 0.000 0.864 228 T HN 1.018 nan 8.240 nan 0.000 0.455 229 A N 0.866 123.758 122.820 0.120 0.000 2.603 229 A HA 0.479 4.798 4.320 -0.001 0.000 0.235 229 A C 0.032 177.731 177.584 0.192 0.000 1.035 229 A CA 0.769 52.847 52.037 0.068 0.000 0.755 229 A CB -0.788 18.237 19.000 0.042 0.000 0.954 229 A HN 1.259 nan 8.150 nan 0.000 0.511 230 Y N -1.267 119.046 120.300 0.021 0.000 2.713 230 Y HA 0.589 5.138 4.550 -0.001 0.000 0.335 230 Y C -0.717 175.150 175.900 -0.055 0.000 1.222 230 Y CA -1.175 56.934 58.100 0.016 0.000 1.061 230 Y CB 0.729 39.184 38.460 -0.008 0.000 1.314 230 Y HN 1.046 nan 8.280 nan 0.000 0.453 231 V N -0.480 119.506 119.914 0.119 0.000 2.555 231 V HA 0.728 4.847 4.120 -0.001 0.000 0.302 231 V C -1.057 175.082 176.094 0.076 0.000 1.038 231 V CA -0.454 61.817 62.300 -0.048 0.000 0.887 231 V CB 1.627 33.282 31.823 -0.281 0.000 0.991 231 V HN 0.835 nan 8.190 nan 0.000 0.434 241 D N 1.118 121.532 120.400 0.023 0.000 2.325 241 D HA 0.129 4.768 4.640 -0.001 0.000 0.225 241 D C 0.315 176.626 176.300 0.017 0.000 1.096 241 D CA -0.238 53.773 54.000 0.019 0.000 0.844 241 D CB 0.179 40.987 40.800 0.013 0.000 0.925 241 D HN 0.014 nan 8.370 nan 0.000 0.513 242 R N 0.315 120.826 120.500 0.019 0.000 2.782 242 R HA 0.455 4.794 4.340 -0.001 0.000 0.258 242 R C 0.172 176.484 176.300 0.021 0.000 1.055 242 R CA -0.613 55.498 56.100 0.018 0.000 1.065 242 R CB 1.222 31.533 30.300 0.017 0.000 1.172 242 R HN -0.044 nan 8.270 nan 0.000 0.510 243 K N 0.589 121.000 120.400 0.019 0.000 3.045 243 K HA 0.182 4.502 4.320 -0.001 0.000 0.211 243 K C -0.672 175.934 176.600 0.011 0.000 1.141 243 K CA -0.077 56.220 56.287 0.016 0.000 1.036 243 K CB 1.000 33.507 32.500 0.011 0.000 0.851 243 K HN 0.449 nan 8.250 nan 0.000 0.462 244 T N 2.180 116.743 114.554 0.015 0.000 2.849 244 T HA -0.044 4.305 4.350 -0.001 0.000 0.289 244 T C 0.331 175.034 174.700 0.005 0.000 1.010 244 T CA 0.630 62.741 62.100 0.019 0.000 1.161 244 T CB 0.262 69.137 68.868 0.012 0.000 0.989 244 T HN 0.186 nan 8.240 nan 0.000 0.523 245 R N 1.859 122.363 120.500 0.006 0.000 2.474 245 R HA 0.512 4.851 4.340 -0.001 0.000 0.295 245 R C -0.627 175.659 176.300 -0.024 0.000 0.980 245 R CA -1.033 55.045 56.100 -0.036 0.000 0.934 245 R CB 1.321 31.596 30.300 -0.042 0.000 1.101 245 R HN 0.365 nan 8.270 nan 0.000 0.469 246 L N 3.249 124.413 121.223 -0.098 0.000 2.287 246 L HA 0.403 4.743 4.340 -0.001 0.000 0.287 246 L C -1.215 175.569 176.870 -0.143 0.000 1.022 246 L CA -0.406 54.378 54.840 -0.094 0.000 0.814 246 L CB 1.767 43.713 42.059 -0.188 0.000 1.217 246 L HN 0.287 nan 8.230 nan 0.000 0.420 247 V N 6.286 126.153 119.914 -0.079 0.000 2.531 247 V HA 0.491 4.610 4.120 -0.001 0.000 0.301 247 V C -0.561 175.449 176.094 -0.139 0.000 1.034 247 V CA -0.566 61.664 62.300 -0.116 0.000 0.865 247 V CB 1.630 33.395 31.823 -0.096 0.000 0.995 247 V HN 0.536 nan 8.190 nan 0.000 0.424 248 L N 4.000 125.088 121.223 -0.224 0.000 2.317 248 L HA 0.770 5.109 4.340 -0.001 0.000 0.281 248 L C 0.309 176.951 176.870 -0.380 0.000 1.024 248 L CA 0.349 54.937 54.840 -0.421 0.000 0.810 248 L CB 2.139 43.803 42.059 -0.659 0.000 1.240 248 L HN 0.710 nan 8.230 nan 0.000 0.427 249 T N 1.782 116.147 114.554 -0.316 0.000 2.848 249 T HA 0.282 4.632 4.350 -0.001 0.000 0.285 249 T C -0.529 174.105 174.700 -0.110 0.000 0.995 249 T CA -0.639 61.337 62.100 -0.205 0.000 0.970 249 T CB 1.589 70.362 68.868 -0.157 0.000 0.976 249 T HN 0.497 nan 8.240 nan 0.000 0.441 250 E N 2.467 122.623 120.200 -0.073 0.000 2.324 250 E HA 0.116 4.465 4.350 -0.001 0.000 0.271 250 E C 0.737 177.236 176.600 -0.169 0.000 1.028 250 E CA -0.172 56.176 56.400 -0.086 0.000 0.890 250 E CB 0.587 30.246 29.700 -0.070 0.000 1.004 250 E HN 0.485 nan 8.360 nan 0.000 0.431 251 K N 3.118 123.370 120.400 -0.245 0.000 2.009 251 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 251 K C 1.886 178.403 176.600 -0.138 0.000 1.049 251 K CA 1.537 57.720 56.287 -0.174 0.000 0.929 251 K CB -0.174 32.218 32.500 -0.179 0.000 0.714 251 K HN 0.604 nan 8.250 nan 0.000 0.440 252 A N 1.468 124.195 122.820 -0.154 0.000 1.842 252 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 252 A C 2.255 179.788 177.584 -0.085 0.000 1.206 252 A CA 2.820 54.793 52.037 -0.108 0.000 0.630 252 A CB -1.039 17.900 19.000 -0.103 0.000 0.839 252 A HN 0.452 nan 8.150 nan 0.000 0.447 253 S N -2.182 113.467 115.700 -0.085 0.000 2.446 253 S HA 0.342 4.812 4.470 -0.001 0.000 0.225 253 S C 1.622 176.179 174.600 -0.072 0.000 1.016 253 S CA 1.245 59.403 58.200 -0.069 0.000 0.943 253 S CB -0.397 62.764 63.200 -0.065 0.000 0.786 253 S HN 2.137 nan 8.310 nan 0.000 0.508 254 G N 0.918 109.667 108.800 -0.085 0.000 2.155 254 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 254 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 254 G C 0.031 174.878 174.900 -0.089 0.000 0.983 254 G CA 0.491 45.541 45.100 -0.084 0.000 0.676 254 G HN 0.888 nan 8.290 nan 0.000 0.528 255 K N 0.372 120.714 120.400 -0.096 0.000 2.249 255 K HA 0.547 4.867 4.320 -0.001 0.000 0.280 255 K C 0.855 177.365 176.600 -0.150 0.000 1.033 255 K CA -0.530 55.692 56.287 -0.108 0.000 0.946 255 K CB 0.410 32.850 32.500 -0.100 0.000 1.005 255 K HN 0.468 nan 8.250 nan 0.000 0.469 256 R N 2.428 122.835 120.500 -0.154 0.000 2.316 256 R HA 0.130 4.470 4.340 -0.001 0.000 0.314 256 R C 1.160 177.302 176.300 -0.263 0.000 1.069 256 R CA 0.273 56.254 56.100 -0.198 0.000 0.959 256 R CB 0.671 30.878 30.300 -0.155 0.000 0.987 256 R HN 0.660 nan 8.270 nan 0.000 0.446 257 V N 0.982 120.639 119.914 -0.429 0.000 3.661 257 V HA 0.352 4.472 4.120 -0.001 0.000 0.271 257 V C -0.033 175.796 176.094 -0.441 0.000 1.315 257 V CA 0.200 62.101 62.300 -0.664 0.000 1.072 257 V CB -0.058 30.902 31.823 -1.439 0.000 0.830 257 V HN 0.495 nan 8.190 nan 0.000 0.443 258 F N 1.051 120.708 119.950 -0.488 0.000 2.623 258 F HA 0.706 5.233 4.527 -0.001 0.000 0.323 258 F C -1.872 173.783 175.800 -0.242 0.000 1.158 258 F CA -1.011 56.823 58.000 -0.277 0.000 1.030 258 F CB 2.037 40.882 39.000 -0.258 0.000 1.280 258 F HN 0.025 nan 8.300 nan 0.000 0.474 259 D N 6.103 126.188 120.400 -0.525 0.000 2.337 259 D HA 0.364 5.004 4.640 -0.001 0.000 0.238 259 D C -1.452 174.554 176.300 -0.490 0.000 1.331 259 D CA -0.017 53.740 54.000 -0.404 0.000 0.967 259 D CB 0.786 41.449 40.800 -0.228 0.000 1.382 259 D HN 0.443 nan 8.370 nan 0.000 0.549 260 I N 0.030 120.242 120.570 -0.597 0.000 2.957 260 I HA 0.639 4.808 4.170 -0.001 0.000 0.310 260 I C -0.305 175.603 176.117 -0.349 0.000 1.063 260 I CA -0.930 60.029 61.300 -0.569 0.000 1.033 260 I CB 1.467 38.858 38.000 -1.016 0.000 1.230 260 I HN 0.000 nan 8.210 nan 0.000 0.447 261 N N 2.926 121.488 118.700 -0.230 0.000 2.500 261 N HA 0.160 4.900 4.740 -0.001 0.000 0.236 261 N C 0.340 175.826 175.510 -0.040 0.000 1.022 261 N CA -0.362 52.644 53.050 -0.073 0.000 0.935 261 N CB 0.910 39.411 38.487 0.024 0.000 1.147 261 N HN 0.877 nan 8.380 nan 0.000 0.512 262 L N 5.408 126.604 121.223 -0.046 0.000 2.083 262 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 262 L C 1.708 178.641 176.870 0.105 0.000 1.083 262 L CA 1.471 56.334 54.840 0.039 0.000 0.752 262 L CB -0.277 41.822 42.059 0.068 0.000 0.899 262 L HN 0.551 nan 8.230 nan 0.000 0.433 263 I N -0.400 120.210 120.570 0.066 0.000 2.226 263 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 263 I C 2.252 178.437 176.117 0.113 0.000 1.100 263 I CA 1.567 62.908 61.300 0.067 0.000 1.374 263 I CB -1.400 36.627 38.000 0.044 0.000 1.057 263 I HN 0.345 nan 8.210 nan 0.000 0.413 264 D N -0.170 120.314 120.400 0.142 0.000 2.117 264 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 264 D C 2.187 178.621 176.300 0.223 0.000 0.987 264 D CA 1.157 55.255 54.000 0.165 0.000 0.829 264 D CB -0.014 40.893 40.800 0.178 0.000 0.961 264 D HN 0.197 nan 8.370 nan 0.000 0.460 265 Y N 0.273 120.612 120.300 0.064 0.000 2.224 265 Y HA -0.056 4.493 4.550 -0.001 0.000 0.289 265 Y C 2.120 178.055 175.900 0.057 0.000 1.146 265 Y CA 0.734 58.884 58.100 0.084 0.000 1.182 265 Y CB -0.441 38.119 38.460 0.168 0.000 0.983 265 Y HN 0.070 nan 8.280 nan 0.000 0.524 266 L N -1.180 120.180 121.223 0.229 0.000 2.109 266 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 266 L C 1.734 178.674 176.870 0.117 0.000 1.086 266 L CA 0.288 55.243 54.840 0.191 0.000 0.760 266 L CB -0.830 41.346 42.059 0.195 0.000 0.910 266 L HN 0.089 nan 8.230 nan 0.000 0.437 270 N N 0.314 118.757 118.700 -0.430 0.000 2.279 270 N HA 0.402 5.141 4.740 -0.001 0.000 0.226 270 N C 1.078 176.258 175.510 -0.549 0.000 1.126 270 N CA 0.267 53.083 53.050 -0.391 0.000 0.846 270 N CB -0.203 38.082 38.487 -0.337 0.000 1.050 270 N HN 1.785 nan 8.380 nan 0.000 0.502 271 A N 1.137 123.491 122.820 -0.777 0.000 2.745 271 A HA -0.282 4.038 4.320 -0.001 0.000 0.296 271 A C 0.415 177.501 177.584 -0.831 0.000 1.500 271 A CA 1.091 52.389 52.037 -1.231 0.000 0.766 271 A CB -2.499 16.101 19.000 -0.668 0.000 1.030 271 A HN 0.563 nan 8.150 nan 0.000 0.489 272 E N -3.278 116.388 120.200 -0.890 0.000 2.476 272 E HA -0.200 4.150 4.350 -0.001 0.000 0.251 272 E C 1.235 177.247 176.600 -0.980 0.000 1.130 272 E CA 1.291 57.078 56.400 -1.020 0.000 0.736 272 E CB -1.918 27.650 29.700 -0.219 0.000 1.298 272 E HN 2.535 nan 8.360 nan 0.000 0.400 273 G N -0.461 107.709 108.800 -1.050 0.000 2.176 273 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.253 273 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.253 273 G C 0.253 174.992 174.900 -0.268 0.000 0.979 273 G CA 0.693 45.413 45.100 -0.632 0.000 0.641 273 G HN 0.218 nan 8.290 nan 0.000 0.530 274 K N -0.471 119.779 120.400 -0.250 0.000 2.132 274 K HA 0.591 4.910 4.320 -0.001 0.000 0.241 274 K C 0.419 176.953 176.600 -0.111 0.000 1.000 274 K CA 0.023 56.239 56.287 -0.118 0.000 0.911 274 K CB 0.671 33.161 32.500 -0.017 0.000 1.093 274 K HN 0.409 nan 8.250 nan 0.000 0.460 275 N N 2.307 120.975 118.700 -0.053 0.000 3.034 275 N HA 0.320 5.059 4.740 -0.001 0.000 0.265 275 N C -0.534 174.983 175.510 0.012 0.000 1.166 275 N CA -0.131 52.900 53.050 -0.031 0.000 1.081 275 N CB -0.424 38.050 38.487 -0.022 0.000 1.378 275 N HN 0.302 nan 8.380 nan 0.000 0.520 276 L N 0.637 121.858 121.223 -0.002 0.000 2.386 276 L HA 0.547 4.887 4.340 -0.001 0.000 0.271 276 L C 0.817 177.708 176.870 0.035 0.000 0.993 276 L CA -1.113 53.757 54.840 0.049 0.000 0.819 276 L CB 2.087 44.200 42.059 0.088 0.000 1.294 276 L HN 0.496 nan 8.230 nan 0.000 0.414 277 S N 0.147 115.886 115.700 0.064 0.000 2.576 277 S HA 0.043 4.512 4.470 -0.001 0.000 0.272 277 S C 1.079 175.738 174.600 0.098 0.000 1.352 277 S CA -0.071 58.169 58.200 0.065 0.000 1.021 277 S CB 1.059 64.304 63.200 0.074 0.000 0.887 277 S HN 0.686 nan 8.310 nan 0.000 0.542 278 T N 1.552 116.159 114.554 0.088 0.000 2.665 278 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 278 T C 1.857 176.648 174.700 0.152 0.000 1.035 278 T CA 2.152 64.328 62.100 0.128 0.000 1.151 278 T CB -0.570 68.351 68.868 0.089 0.000 0.862 278 T HN 0.758 nan 8.240 nan 0.000 0.438 279 Q N 0.968 120.837 119.800 0.114 0.000 2.119 279 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 279 Q C 2.099 178.181 176.000 0.138 0.000 0.972 279 Q CA 1.725 57.594 55.803 0.110 0.000 0.847 279 Q CB -0.258 28.535 28.738 0.091 0.000 0.903 279 Q HN 0.686 nan 8.270 nan 0.000 0.433 280 E N -1.490 118.802 120.200 0.153 0.000 2.072 280 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 280 E C 1.630 178.283 176.600 0.089 0.000 0.985 280 E CA 0.948 57.435 56.400 0.145 0.000 0.801 280 E CB -0.275 29.514 29.700 0.148 0.000 0.750 280 E HN 0.511 nan 8.360 nan 0.000 0.452 281 Y N 1.271 121.579 120.300 0.013 0.000 2.145 281 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 281 Y C 1.846 177.792 175.900 0.075 0.000 1.145 281 Y CA 1.556 59.664 58.100 0.014 0.000 1.148 281 Y CB -0.379 38.101 38.460 0.033 0.000 0.981 281 Y HN 0.033 nan 8.280 nan 0.000 0.507 282 L N -0.146 121.075 121.223 -0.004 0.000 2.079 282 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 282 L C 2.000 178.866 176.870 -0.006 0.000 1.081 282 L CA 1.618 56.432 54.840 -0.043 0.000 0.752 282 L CB -0.565 41.508 42.059 0.024 0.000 0.896 282 L HN 0.217 nan 8.230 nan 0.000 0.433 283 D N -0.378 120.043 120.400 0.035 0.000 2.137 283 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 283 D C 2.376 178.688 176.300 0.020 0.000 0.970 283 D CA 0.902 54.964 54.000 0.102 0.000 0.837 283 D CB -0.004 40.973 40.800 0.295 0.000 0.981 283 D HN 0.205 nan 8.370 nan 0.000 0.475 284 R N -0.161 120.239 120.500 -0.167 0.000 2.090 284 R HA -0.024 4.315 4.340 -0.001 0.000 0.228 284 R C 0.803 176.990 176.300 -0.188 0.000 1.110 284 R CA 0.531 56.454 56.100 -0.295 0.000 0.973 284 R CB 0.058 30.077 30.300 -0.469 0.000 0.869 284 R HN 0.031 nan 8.270 nan 0.000 0.440 285 Q N -0.117 119.528 119.800 -0.259 0.000 2.274 285 Q HA 0.144 4.484 4.340 -0.001 0.000 0.256 285 Q C -0.429 175.386 176.000 -0.310 0.000 0.927 285 Q CA 0.290 55.859 55.803 -0.390 0.000 0.939 285 Q CB 1.750 30.008 28.738 -0.799 0.000 1.201 285 Q HN -0.091 nan 8.270 nan 0.000 0.426 286 S N 2.794 118.352 115.700 -0.236 0.000 2.666 286 S HA 0.303 4.773 4.470 -0.001 0.000 0.239 286 S C -0.726 173.822 174.600 -0.087 0.000 1.031 286 S CA -0.393 57.763 58.200 -0.073 0.000 1.015 286 S CB 0.183 63.372 63.200 -0.018 0.000 0.981 286 S HN 0.669 nan 8.310 nan 0.000 0.547 287 N N 1.026 119.564 118.700 -0.271 0.000 2.399 287 N HA 0.481 5.220 4.740 -0.001 0.000 0.280 287 N C -1.762 173.565 175.510 -0.305 0.000 1.008 287 N CA -0.366 52.587 53.050 -0.163 0.000 0.894 287 N CB 1.173 39.604 38.487 -0.093 0.000 1.273 287 N HN 0.099 nan 8.380 nan 0.000 0.486 288 Y N 0.613 120.889 120.300 -0.040 0.000 2.332 288 Y HA 0.242 4.791 4.550 -0.001 0.000 0.326 288 Y C -0.446 175.454 175.900 -0.000 0.000 0.978 288 Y CA -0.810 57.290 58.100 0.001 0.000 1.205 288 Y CB 1.017 39.463 38.460 -0.023 0.000 1.131 288 Y HN 0.549 nan 8.280 nan 0.000 0.462 289 H N 4.867 123.969 119.070 0.053 0.000 2.623 289 H HA 0.587 5.142 4.556 -0.001 0.000 0.299 289 H C -1.098 174.257 175.328 0.045 0.000 1.052 289 H CA -0.604 55.436 56.048 -0.014 0.000 1.231 289 H CB 0.513 30.247 29.762 -0.047 0.000 1.389 289 H HN 0.622 nan 8.280 nan 0.000 0.469 290 I N 6.928 127.678 120.570 0.300 0.000 2.382 290 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 290 I C -0.562 175.593 176.117 0.064 0.000 1.002 290 I CA -0.939 60.448 61.300 0.145 0.000 1.135 290 I CB 1.618 39.759 38.000 0.235 0.000 1.288 290 I HN 0.499 nan 8.210 nan 0.000 0.448 291 I N 6.128 126.634 120.570 -0.108 0.000 2.331 291 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 291 I C -0.246 175.675 176.117 -0.326 0.000 0.998 291 I CA -0.390 60.785 61.300 -0.208 0.000 1.267 291 I CB 0.434 38.297 38.000 -0.229 0.000 1.386 291 I HN 0.301 nan 8.210 nan 0.000 0.476 292 F N 5.988 125.781 119.950 -0.262 0.000 2.411 292 F HA 0.387 4.914 4.527 -0.001 0.000 0.350 292 F C 0.037 175.662 175.800 -0.292 0.000 1.114 292 F CA -0.387 57.554 58.000 -0.099 0.000 1.135 292 F CB 0.583 39.542 39.000 -0.069 0.000 1.120 292 F HN 0.173 nan 8.300 nan 0.000 0.495 293 F N 4.526 124.605 119.950 0.214 0.000 2.334 293 F HA 0.500 5.027 4.527 -0.001 0.000 0.367 293 F C -0.265 175.666 175.800 0.218 0.000 1.115 293 F CA -0.607 57.510 58.000 0.195 0.000 1.116 293 F CB 0.599 39.763 39.000 0.273 0.000 1.230 293 F HN 0.173 nan 8.300 nan 0.000 0.484 294 L N 2.405 123.772 121.223 0.240 0.000 2.334 294 L HA 0.572 4.912 4.340 -0.001 0.000 0.272 294 L C 0.470 177.534 176.870 0.323 0.000 1.020 294 L CA -0.954 54.004 54.840 0.197 0.000 0.812 294 L CB 1.876 43.907 42.059 -0.047 0.000 1.264 294 L HN 0.599 nan 8.230 nan 0.000 0.439 295 S N -0.275 115.571 115.700 0.244 0.000 2.624 295 S HA 0.128 4.598 4.470 -0.001 0.000 0.263 295 S C 0.775 175.441 174.600 0.110 0.000 1.287 295 S CA -0.527 57.816 58.200 0.239 0.000 0.990 295 S CB 0.765 64.039 63.200 0.123 0.000 0.950 295 S HN 0.707 nan 8.310 nan 0.000 0.561 296 E N 0.707 120.842 120.200 -0.108 0.000 2.273 296 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 296 E C 1.103 177.420 176.600 -0.471 0.000 1.002 296 E CA 1.441 57.399 56.400 -0.737 0.000 0.828 296 E CB -0.271 29.104 29.700 -0.543 0.000 0.747 296 E HN 0.794 nan 8.360 nan 0.000 0.491 297 S N -1.300 114.305 115.700 -0.157 0.000 2.573 297 S HA 0.074 4.544 4.470 -0.001 0.000 0.244 297 S C -0.375 174.351 174.600 0.208 0.000 0.984 297 S CA -0.691 57.523 58.200 0.024 0.000 1.001 297 S CB -0.696 62.530 63.200 0.043 0.000 0.788 297 S HN 0.419 nan 8.310 nan 0.000 0.456 298 W N 0.564 121.872 121.300 0.013 0.000 4.849 298 W HA -0.198 4.461 4.660 -0.001 0.000 0.358 298 W C -0.551 176.113 176.519 0.241 0.000 1.331 298 W CA -0.102 57.296 57.345 0.089 0.000 0.844 298 W CB -2.097 27.396 29.460 0.056 0.000 2.434 298 W HN 0.374 nan 8.180 nan 0.000 1.458 299 L N 0.853 122.269 121.223 0.322 0.000 2.295 299 L HA 0.656 4.995 4.340 -0.001 0.000 0.285 299 L C 1.032 178.115 176.870 0.355 0.000 1.035 299 L CA -0.894 54.156 54.840 0.351 0.000 0.806 299 L CB 1.046 43.235 42.059 0.216 0.000 1.214 299 L HN 0.032 nan 8.230 nan 0.000 0.426 300 A N 3.493 126.625 122.820 0.519 0.000 2.444 300 A HA 0.310 4.630 4.320 -0.001 0.000 0.273 300 A C 0.948 178.705 177.584 0.288 0.000 1.136 300 A CA -0.340 52.000 52.037 0.505 0.000 0.799 300 A CB 0.463 19.963 19.000 0.832 0.000 1.081 300 A HN 0.630 nan 8.150 nan 0.000 0.509 301 V N 2.617 122.634 119.914 0.172 0.000 2.446 301 V HA -0.024 4.096 4.120 -0.001 0.000 0.244 301 V C 1.022 177.114 176.094 -0.004 0.000 1.039 301 V CA 2.164 64.431 62.300 -0.055 0.000 1.045 301 V CB -0.899 30.645 31.823 -0.464 0.000 0.681 301 V HN 1.028 nan 8.190 nan 0.000 0.459 302 Q N 0.154 120.041 119.800 0.145 0.000 2.482 302 Q HA 0.664 5.003 4.340 -0.001 0.000 0.286 302 Q C -1.071 175.116 176.000 0.311 0.000 1.007 302 Q CA -0.832 55.068 55.803 0.162 0.000 0.801 302 Q CB 2.516 31.284 28.738 0.050 0.000 1.455 302 Q HN 0.372 nan 8.270 nan 0.000 0.398 303 I N -1.534 119.173 120.570 0.228 0.000 2.846 303 I HA 0.864 5.033 4.170 -0.001 0.000 0.307 303 I C -1.116 175.106 176.117 0.174 0.000 1.053 303 I CA -1.465 59.941 61.300 0.176 0.000 1.050 303 I CB 2.299 40.306 38.000 0.011 0.000 1.239 303 I HN 0.466 nan 8.210 nan 0.000 0.439 304 V N 4.692 124.698 119.914 0.153 0.000 2.407 304 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 304 V C -0.199 175.956 176.094 0.101 0.000 1.018 304 V CA -0.564 61.805 62.300 0.114 0.000 0.842 304 V CB 1.676 33.566 31.823 0.112 0.000 0.996 304 V HN 0.560 nan 8.190 nan 0.000 0.426 305 V N 5.172 125.214 119.914 0.215 0.000 2.334 305 V HA 0.424 4.543 4.120 -0.001 0.000 0.281 305 V C 0.381 176.656 176.094 0.301 0.000 1.016 305 V CA -0.817 61.645 62.300 0.271 0.000 0.832 305 V CB 1.143 33.192 31.823 0.376 0.000 0.999 305 V HN 0.984 nan 8.190 nan 0.000 0.439 306 N N 4.539 123.356 118.700 0.195 0.000 2.699 306 N HA -0.234 4.505 4.740 -0.001 0.000 0.256 306 N C 1.247 176.845 175.510 0.147 0.000 0.993 306 N CA 1.549 54.704 53.050 0.174 0.000 0.759 306 N CB -1.008 37.620 38.487 0.236 0.000 0.906 306 N HN 1.448 nan 8.380 nan 0.000 0.541 307 G N -2.727 106.072 108.800 -0.002 0.000 2.241 307 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 307 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 307 G C -0.172 174.570 174.900 -0.264 0.000 0.998 307 G CA 0.185 45.186 45.100 -0.165 0.000 0.621 307 G HN 0.334 nan 8.290 nan 0.000 0.519 308 W N 1.171 122.423 121.300 -0.080 0.000 2.331 308 W HA 0.610 5.270 4.660 0.000 0.000 0.306 308 W C 0.416 176.717 176.519 -0.363 0.000 1.162 308 W CA -0.772 56.455 57.345 -0.196 0.000 1.232 308 W CB 1.272 30.663 29.460 -0.115 0.000 1.235 308 W HN 0.123 nan 8.180 nan 0.000 0.479 309 V N 5.355 125.131 119.914 -0.229 0.000 2.530 309 V HA 0.179 4.299 4.120 -0.001 0.000 0.282 309 V C 0.089 175.906 176.094 -0.462 0.000 1.048 309 V CA -0.470 61.680 62.300 -0.249 0.000 0.997 309 V CB 0.154 31.870 31.823 -0.178 0.000 0.987 309 V HN 0.414 nan 8.190 nan 0.000 0.477 310 H N 3.856 122.964 119.070 0.063 0.000 2.823 310 H HA 0.408 4.963 4.556 -0.001 0.000 0.332 310 H C -0.133 175.201 175.328 0.009 0.000 0.980 310 H CA -0.978 55.091 56.048 0.035 0.000 1.286 310 H CB 1.558 31.337 29.762 0.029 0.000 1.541 310 H HN 0.559 nan 8.280 nan 0.000 0.521 311 R N 2.612 123.167 120.500 0.092 0.000 2.570 311 R HA 0.121 4.461 4.340 -0.001 0.000 0.277 311 R C -0.357 175.953 176.300 0.017 0.000 1.039 311 R CA -0.095 56.025 56.100 0.034 0.000 1.065 311 R CB 0.104 30.410 30.300 0.010 0.000 0.964 311 R HN 0.464 nan 8.270 nan 0.000 0.428 312 I N 4.994 125.563 120.570 -0.001 0.000 2.315 312 I HA 0.174 4.343 4.170 -0.001 0.000 0.291 312 I C -0.043 176.056 176.117 -0.031 0.000 1.006 312 I CA -0.682 60.587 61.300 -0.051 0.000 1.265 312 I CB 1.457 39.435 38.000 -0.036 0.000 1.387 312 I HN 0.538 nan 8.210 nan 0.000 0.475 313 Q N 5.004 124.777 119.800 -0.045 0.000 2.296 313 Q HA 0.092 4.432 4.340 -0.001 0.000 0.262 313 Q C 1.028 177.026 176.000 -0.003 0.000 0.981 313 Q CA 0.049 55.840 55.803 -0.021 0.000 0.905 313 Q CB 1.218 29.942 28.738 -0.022 0.000 1.186 313 Q HN 0.555 nan 8.270 nan 0.000 0.399 314 E N 2.247 122.454 120.200 0.012 0.000 2.114 314 E HA -0.274 4.075 4.350 -0.001 0.000 0.199 314 E C 0.512 177.133 176.600 0.034 0.000 1.008 314 E CA 1.674 58.094 56.400 0.034 0.000 0.810 314 E CB 0.471 30.189 29.700 0.030 0.000 0.739 314 E HN 0.530 nan 8.360 nan 0.000 0.456 315 E N -0.067 120.145 120.200 0.020 0.000 2.265 315 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 315 E C 0.790 177.403 176.600 0.021 0.000 0.996 315 E CA 1.133 57.544 56.400 0.019 0.000 0.832 315 E CB -0.074 29.632 29.700 0.011 0.000 0.756 315 E HN 0.372 nan 8.360 nan 0.000 0.491 316 N N -0.162 118.547 118.700 0.014 0.000 2.203 316 N HA -0.024 4.715 4.740 -0.001 0.000 0.207 316 N C 0.031 175.566 175.510 0.043 0.000 1.130 316 N CA -0.112 52.944 53.050 0.011 0.000 0.861 316 N CB 0.574 39.041 38.487 -0.034 0.000 1.005 316 N HN 0.038 nan 8.380 nan 0.000 0.507 317 Q N 0.000 119.848 119.800 0.080 0.000 2.315 317 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 317 Q CA 0.000 55.914 55.803 0.185 0.000 1.022 317 Q CB 0.000 28.841 28.738 0.172 0.000 1.108 317 Q HN 0.000 nan 8.270 nan 0.000 0.481