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 1him_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXXGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.066 0.000 1.382 1 E CA 0.000 56.440 56.400 0.066 0.000 0.976 1 E CB 0.000 29.742 29.700 0.070 0.000 0.812 2 V N 1.942 121.875 119.914 0.031 0.000 2.843 2 V HA 0.128 4.248 4.120 -0.001 0.000 0.305 2 V C 0.031 176.164 176.094 0.066 0.000 1.065 2 V CA 0.482 62.762 62.300 -0.033 0.000 1.116 2 V CB 0.599 32.101 31.823 -0.535 0.000 0.968 2 V HN 0.612 nan 8.190 nan 0.000 0.487 3 Q N 4.781 124.645 119.800 0.107 0.000 2.268 3 Q HA 0.632 4.971 4.340 -0.001 0.000 0.266 3 Q C -1.684 174.388 176.000 0.119 0.000 1.006 3 Q CA -0.620 55.247 55.803 0.106 0.000 0.824 3 Q CB 2.265 31.055 28.738 0.086 0.000 1.306 3 Q HN 0.551 nan 8.270 nan 0.000 0.424 4 L N 1.958 123.245 121.223 0.106 0.000 2.313 4 L HA 0.720 5.060 4.340 -0.001 0.000 0.283 4 L C -0.716 176.201 176.870 0.078 0.000 1.013 4 L CA -1.113 53.779 54.840 0.088 0.000 0.816 4 L CB 1.700 43.798 42.059 0.065 0.000 1.236 4 L HN 0.340 nan 8.230 nan 0.000 0.419 5 V N 2.474 122.420 119.914 0.053 0.000 2.448 5 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 5 V C -0.330 175.803 176.094 0.065 0.000 1.025 5 V CA -0.597 61.739 62.300 0.060 0.000 0.859 5 V CB 2.098 33.945 31.823 0.040 0.000 0.988 5 V HN 0.683 nan 8.190 nan 0.000 0.431 6 E N 2.097 122.356 120.200 0.099 0.000 2.222 6 E HA 0.803 5.153 4.350 -0.001 0.000 0.272 6 E C -0.695 175.972 176.600 0.112 0.000 0.982 6 E CA -0.191 56.299 56.400 0.151 0.000 0.842 6 E CB 1.852 31.688 29.700 0.226 0.000 1.144 6 E HN 0.720 nan 8.360 nan 0.000 0.397 7 S N -0.272 115.495 115.700 0.112 0.000 2.607 7 S HA 0.806 5.275 4.470 -0.001 0.000 0.273 7 S C 0.279 174.894 174.600 0.025 0.000 1.148 7 S CA -0.334 57.898 58.200 0.054 0.000 0.833 7 S CB 1.894 65.118 63.200 0.039 0.000 1.130 7 S HN 0.740 nan 8.310 nan 0.000 0.470 8 G N 0.558 109.351 108.800 -0.011 0.000 2.981 8 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.199 8 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.199 8 G C 0.542 175.395 174.900 -0.078 0.000 1.586 8 G CA 0.056 45.123 45.100 -0.056 0.000 1.162 8 G HN 1.466 nan 8.290 nan 0.000 0.538 9 G N 0.851 109.597 108.800 -0.091 0.000 2.351 9 G HA2 0.399 4.359 3.960 -0.001 0.000 0.231 9 G HA3 0.399 4.359 3.960 -0.001 0.000 0.231 9 G C -0.117 174.754 174.900 -0.047 0.000 1.163 9 G CA 1.906 46.957 45.100 -0.082 0.000 0.861 9 G HN 1.157 nan 8.290 nan 0.000 0.500 10 D N -0.479 119.898 120.400 -0.038 0.000 2.871 10 D HA 0.246 4.885 4.640 -0.001 0.000 0.330 10 D C -1.450 174.854 176.300 0.007 0.000 1.364 10 D CA -0.718 53.272 54.000 -0.016 0.000 0.759 10 D CB 0.324 41.109 40.800 -0.024 0.000 1.325 10 D HN 0.459 nan 8.370 nan 0.000 0.452 11 L N 1.638 122.880 121.223 0.030 0.000 2.275 11 L HA 0.789 5.128 4.340 -0.001 0.000 0.288 11 L C -1.270 175.631 176.870 0.052 0.000 1.046 11 L CA -0.409 54.476 54.840 0.074 0.000 0.805 11 L CB 1.076 43.207 42.059 0.120 0.000 1.193 11 L HN 0.289 nan 8.230 nan 0.000 0.426 12 V N 5.582 125.525 119.914 0.047 0.000 2.925 12 V HA 0.499 4.618 4.120 -0.001 0.000 0.311 12 V C -0.681 175.428 176.094 0.025 0.000 1.104 12 V CA -0.894 61.417 62.300 0.018 0.000 0.954 12 V CB 2.247 34.059 31.823 -0.019 0.000 1.022 12 V HN 0.919 nan 8.190 nan 0.000 0.427 13 K N 5.797 126.204 120.400 0.011 0.000 2.380 13 K HA 0.413 4.732 4.320 -0.001 0.000 0.267 13 K C -2.646 173.958 176.600 0.008 0.000 0.990 13 K CA -1.047 55.243 56.287 0.005 0.000 0.946 13 K CB 0.181 32.679 32.500 -0.004 0.000 0.937 13 K HN 0.422 nan 8.250 nan 0.000 0.491 14 P HA 0.044 nan 4.420 nan 0.000 0.267 14 P C 0.503 177.808 177.300 0.009 0.000 1.205 14 P CA 0.695 63.803 63.100 0.014 0.000 0.765 14 P CB 0.961 32.666 31.700 0.007 0.000 0.828 15 G N 1.676 110.486 108.800 0.016 0.000 2.258 15 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.233 15 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.233 15 G C 0.629 175.531 174.900 0.004 0.000 1.006 15 G CA -0.082 45.025 45.100 0.011 0.000 0.620 15 G HN 0.872 nan 8.290 nan 0.000 0.511 16 G N -0.372 108.426 108.800 -0.003 0.000 2.508 16 G HA2 0.627 4.586 3.960 -0.001 0.000 0.278 16 G HA3 0.627 4.586 3.960 -0.001 0.000 0.278 16 G C -0.091 174.792 174.900 -0.029 0.000 1.389 16 G CA 0.733 45.824 45.100 -0.015 0.000 1.050 16 G HN 1.113 nan 8.290 nan 0.000 0.522 17 S N -1.475 114.196 115.700 -0.048 0.000 2.564 17 S HA 0.662 5.131 4.470 -0.001 0.000 0.274 17 S C -0.941 173.591 174.600 -0.112 0.000 1.124 17 S CA -0.448 57.703 58.200 -0.082 0.000 0.869 17 S CB 1.757 64.916 63.200 -0.068 0.000 1.105 17 S HN 0.461 nan 8.310 nan 0.000 0.472 18 L N 1.540 122.657 121.223 -0.177 0.000 2.327 18 L HA 0.660 4.999 4.340 -0.001 0.000 0.258 18 L C -0.918 175.818 176.870 -0.223 0.000 1.024 18 L CA -0.726 53.994 54.840 -0.199 0.000 0.825 18 L CB 2.334 44.235 42.059 -0.264 0.000 1.386 18 L HN 0.521 nan 8.230 nan 0.000 0.417 19 K N 2.585 122.880 120.400 -0.175 0.000 2.507 19 K HA 0.587 4.907 4.320 -0.001 0.000 0.252 19 K C -1.747 174.779 176.600 -0.123 0.000 0.943 19 K CA -0.536 55.670 56.287 -0.134 0.000 0.808 19 K CB 1.544 34.013 32.500 -0.053 0.000 1.142 19 K HN 0.485 nan 8.250 nan 0.000 0.426 20 L N 2.214 123.327 121.223 -0.182 0.000 2.344 20 L HA 0.513 4.852 4.340 -0.001 0.000 0.272 20 L C -0.070 176.852 176.870 0.088 0.000 1.035 20 L CA -0.903 53.855 54.840 -0.137 0.000 0.807 20 L CB 1.917 43.729 42.059 -0.412 0.000 1.237 20 L HN 0.645 nan 8.230 nan 0.000 0.442 21 S N -0.288 115.495 115.700 0.138 0.000 2.648 21 S HA 0.567 5.037 4.470 -0.001 0.000 0.305 21 S C -0.953 173.748 174.600 0.169 0.000 1.094 21 S CA -0.728 57.532 58.200 0.100 0.000 0.983 21 S CB 2.117 65.321 63.200 0.007 0.000 1.101 21 S HN 0.695 nan 8.310 nan 0.000 0.514 22 c N 2.340 120.956 118.600 0.027 0.000 2.781 22 c HA 0.730 5.299 4.570 -0.001 0.000 0.348 22 c C 0.179 174.190 174.090 -0.132 0.000 1.051 22 c CA -0.442 55.879 56.329 -0.014 0.000 1.347 22 c CB -1.175 41.270 42.510 -0.110 0.000 1.846 22 c HN 1.059 nan 8.230 nan 0.000 0.473 23 A N 4.212 126.961 122.820 -0.119 0.000 2.401 23 A HA 0.747 5.067 4.320 -0.001 0.000 0.259 23 A C 0.366 177.863 177.584 -0.146 0.000 1.103 23 A CA 0.393 52.320 52.037 -0.183 0.000 0.789 23 A CB 0.466 19.395 19.000 -0.118 0.000 1.035 23 A HN 1.798 nan 8.150 nan 0.000 0.491 24 A N 2.225 124.893 122.820 -0.253 0.000 2.355 24 A HA 0.829 5.148 4.320 -0.001 0.000 0.324 24 A C 0.091 177.631 177.584 -0.074 0.000 1.117 24 A CA -0.392 51.623 52.037 -0.037 0.000 0.785 24 A CB 1.240 20.258 19.000 0.031 0.000 1.254 24 A HN 1.023 nan 8.150 nan 0.000 0.453 25 S N -0.889 114.879 115.700 0.113 0.000 2.651 25 S HA 0.721 5.190 4.470 -0.001 0.000 0.279 25 S C 0.723 175.446 174.600 0.205 0.000 1.148 25 S CA 0.176 58.408 58.200 0.052 0.000 0.837 25 S CB 1.652 64.876 63.200 0.040 0.000 1.138 25 S HN 2.429 nan 8.310 nan 0.000 0.478 26 G N 0.416 109.290 108.800 0.122 0.000 2.189 26 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.267 26 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.267 26 G C -0.195 174.860 174.900 0.257 0.000 0.975 26 G CA 1.172 46.366 45.100 0.157 0.000 0.644 26 G HN 1.329 nan 8.290 nan 0.000 0.537 27 F N -1.407 118.542 119.950 -0.002 0.000 2.654 27 F HA 0.759 5.286 4.527 -0.001 0.000 0.308 27 F C -0.008 175.876 175.800 0.141 0.000 1.108 27 F CA -1.844 56.183 58.000 0.045 0.000 0.957 27 F CB 0.599 39.584 39.000 -0.026 0.000 1.309 27 F HN 0.070 nan 8.300 nan 0.000 0.446 28 S N 3.222 118.974 115.700 0.086 0.000 2.711 28 S HA -0.012 4.457 4.470 -0.001 0.000 0.335 28 S C 0.911 175.480 174.600 -0.052 0.000 1.175 28 S CA -0.297 57.906 58.200 0.005 0.000 1.372 28 S CB -0.941 62.293 63.200 0.056 0.000 1.337 28 S HN 0.639 nan 8.310 nan 0.000 0.572 29 F N 4.240 123.846 119.950 -0.574 0.000 2.063 29 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 29 F C 2.161 177.921 175.800 -0.066 0.000 1.109 29 F CA 2.155 59.823 58.000 -0.553 0.000 1.212 29 F CB -0.899 37.807 39.000 -0.490 0.000 0.973 29 F HN 0.527 nan 8.300 nan 0.000 0.480 30 S N -0.764 114.860 115.700 -0.128 0.000 2.571 30 S HA -0.137 4.332 4.470 -0.001 0.000 0.245 30 S C 1.677 176.180 174.600 -0.163 0.000 0.976 30 S CA 1.031 59.138 58.200 -0.155 0.000 0.954 30 S CB -0.584 62.606 63.200 -0.017 0.000 0.756 30 S HN 0.435 nan 8.310 nan 0.000 0.535 31 S N -0.634 114.956 115.700 -0.184 0.000 2.523 31 S HA 0.300 4.770 4.470 -0.001 0.000 0.217 31 S C -0.362 173.904 174.600 -0.557 0.000 0.996 31 S CA -0.284 57.718 58.200 -0.330 0.000 0.921 31 S CB 0.108 63.083 63.200 -0.375 0.000 0.829 31 S HN 0.469 nan 8.310 nan 0.000 0.495 32 Y N 1.696 121.991 120.300 -0.009 0.000 2.393 32 Y HA 0.649 5.198 4.550 -0.001 0.000 0.341 32 Y C 0.902 176.746 175.900 -0.093 0.000 0.988 32 Y CA -1.272 56.838 58.100 0.018 0.000 1.078 32 Y CB 0.819 39.404 38.460 0.209 0.000 1.203 32 Y HN 0.114 nan 8.280 nan 0.000 0.453 33 G N 2.842 111.689 108.800 0.078 0.000 2.616 33 G HA2 0.521 4.480 3.960 -0.001 0.000 0.268 33 G HA3 0.521 4.480 3.960 -0.001 0.000 0.268 33 G C -0.614 174.331 174.900 0.075 0.000 1.213 33 G CA -0.566 44.556 45.100 0.037 0.000 0.926 33 G HN 0.379 nan 8.290 nan 0.000 0.523 34 M N -0.592 119.051 119.600 0.071 0.000 2.593 34 M HA 0.538 5.017 4.480 -0.001 0.000 0.290 34 M C -0.498 175.851 176.300 0.082 0.000 1.244 34 M CA -0.755 54.583 55.300 0.063 0.000 0.857 34 M CB 1.755 34.389 32.600 0.056 0.000 1.738 34 M HN 0.470 nan 8.290 nan 0.000 0.461 35 S N -0.340 115.372 115.700 0.021 0.000 2.667 35 S HA 0.747 5.217 4.470 -0.001 0.000 0.292 35 S C -1.900 172.582 174.600 -0.195 0.000 1.126 35 S CA -0.659 57.594 58.200 0.089 0.000 0.881 35 S CB 1.893 65.275 63.200 0.303 0.000 1.132 35 S HN 0.628 nan 8.310 nan 0.000 0.492 36 W N 0.772 122.131 121.300 0.099 0.000 2.736 36 W HA 0.719 5.378 4.660 -0.001 0.000 0.335 36 W C -1.135 175.404 176.519 0.033 0.000 1.059 36 W CA -0.466 56.925 57.345 0.077 0.000 1.226 36 W CB 1.555 31.091 29.460 0.126 0.000 1.416 36 W HN 0.337 nan 8.180 nan 0.000 0.505 37 V N 3.618 123.727 119.914 0.326 0.000 2.760 37 V HA 0.482 4.602 4.120 -0.001 0.000 0.309 37 V C -0.313 175.967 176.094 0.310 0.000 1.077 37 V CA -1.319 61.117 62.300 0.228 0.000 0.910 37 V CB 1.996 33.852 31.823 0.054 0.000 1.008 37 V HN 0.458 nan 8.190 nan 0.000 0.424 38 R N 2.606 123.191 120.500 0.141 0.000 2.368 38 R HA 0.547 4.887 4.340 -0.001 0.000 0.302 38 R C -0.614 175.720 176.300 0.055 0.000 1.002 38 R CA -0.452 55.616 56.100 -0.053 0.000 0.929 38 R CB 1.703 31.876 30.300 -0.210 0.000 1.073 38 R HN 0.719 nan 8.270 nan 0.000 0.464 39 Q N 1.638 121.476 119.800 0.064 0.000 2.333 39 Q HA 0.222 4.562 4.340 -0.001 0.000 0.267 39 Q C -0.451 175.554 176.000 0.007 0.000 1.012 39 Q CA -0.579 55.275 55.803 0.086 0.000 0.824 39 Q CB 1.874 30.719 28.738 0.178 0.000 1.290 39 Q HN 0.718 nan 8.270 nan 0.000 0.449 40 T N 0.040 114.600 114.554 0.010 0.000 2.770 40 T HA 0.404 4.753 4.350 -0.001 0.000 0.281 40 T C -1.935 172.785 174.700 0.034 0.000 0.981 40 T CA -1.368 60.738 62.100 0.009 0.000 0.955 40 T CB 0.650 69.527 68.868 0.015 0.000 1.060 40 T HN 0.469 nan 8.240 nan 0.000 0.531 41 P HA 0.192 nan 4.420 nan 0.000 0.241 41 P C 0.168 177.499 177.300 0.051 0.000 1.191 41 P CA 0.398 63.531 63.100 0.056 0.000 0.771 41 P CB 0.059 31.802 31.700 0.073 0.000 0.929 42 D N -0.532 119.894 120.400 0.043 0.000 2.325 42 D HA 0.072 4.711 4.640 -0.001 0.000 0.225 42 D C 0.361 176.681 176.300 0.034 0.000 1.096 42 D CA 0.097 54.120 54.000 0.038 0.000 0.844 42 D CB -0.252 40.569 40.800 0.034 0.000 0.925 42 D HN -0.166 nan 8.370 nan 0.000 0.513 43 K N -0.008 120.413 120.400 0.035 0.000 3.160 43 K HA -0.191 4.129 4.320 -0.001 0.000 0.280 43 K C -0.483 176.134 176.600 0.029 0.000 1.154 43 K CA 0.441 56.747 56.287 0.031 0.000 0.822 43 K CB -0.971 31.542 32.500 0.022 0.000 1.239 43 K HN 0.079 nan 8.250 nan 0.000 0.489 44 R N 0.549 121.069 120.500 0.034 0.000 2.389 44 R HA 0.234 4.574 4.340 -0.001 0.000 0.295 44 R C 0.224 176.553 176.300 0.050 0.000 1.075 44 R CA -0.362 55.761 56.100 0.039 0.000 1.005 44 R CB 0.300 30.623 30.300 0.039 0.000 0.987 44 R HN 0.168 nan 8.270 nan 0.000 0.452 45 L N 3.733 124.993 121.223 0.062 0.000 2.259 45 L HA 0.279 4.618 4.340 -0.001 0.000 0.288 45 L C 0.171 177.113 176.870 0.120 0.000 1.051 45 L CA -0.086 54.810 54.840 0.093 0.000 0.824 45 L CB 0.750 42.863 42.059 0.091 0.000 1.206 45 L HN 0.400 nan 8.230 nan 0.000 0.429 46 E N 2.326 122.597 120.200 0.118 0.000 2.183 46 E HA 0.165 4.515 4.350 -0.001 0.000 0.271 46 E C -1.135 175.584 176.600 0.198 0.000 0.919 46 E CA -0.804 55.683 56.400 0.146 0.000 0.781 46 E CB 1.769 31.522 29.700 0.088 0.000 1.140 46 E HN 0.370 nan 8.360 nan 0.000 0.402 47 W N 3.957 125.310 121.300 0.088 0.000 2.193 47 W HA 0.105 4.764 4.660 -0.001 0.000 0.338 47 W C -0.260 176.329 176.519 0.117 0.000 1.310 47 W CA 0.073 57.473 57.345 0.091 0.000 1.243 47 W CB 0.528 30.060 29.460 0.120 0.000 1.165 47 W HN 0.346 nan 8.180 nan 0.000 0.566 48 V N 4.149 123.723 119.914 -0.567 0.000 2.806 48 V HA 0.488 4.607 4.120 -0.001 0.000 0.239 48 V C 0.650 176.242 176.094 -0.837 0.000 1.113 48 V CA 0.862 62.863 62.300 -0.499 0.000 1.137 48 V CB -0.540 31.309 31.823 0.042 0.000 0.865 48 V HN 0.776 nan 8.190 nan 0.000 0.482 49 A N -0.807 121.625 122.820 -0.648 0.000 2.594 49 A HA 0.694 5.014 4.320 -0.001 0.000 0.296 49 A C -0.763 177.014 177.584 0.321 0.000 1.061 49 A CA -0.254 51.599 52.037 -0.306 0.000 0.689 49 A CB 1.521 20.409 19.000 -0.187 0.000 1.280 49 A HN 0.084 nan 8.150 nan 0.000 0.406 50 T N 1.581 116.395 114.554 0.434 0.000 2.893 50 T HA 0.689 5.038 4.350 -0.001 0.000 0.293 50 T C -0.028 174.892 174.700 0.367 0.000 1.027 50 T CA -0.171 62.203 62.100 0.457 0.000 0.988 50 T CB 1.518 70.659 68.868 0.455 0.000 1.043 50 T HN 0.721 nan 8.240 nan 0.000 0.461 51 I N 1.274 122.014 120.570 0.284 0.000 4.162 51 I HA 0.425 4.594 4.170 -0.001 0.000 0.236 51 I C 0.745 176.995 176.117 0.222 0.000 1.052 51 I CA -0.934 60.520 61.300 0.256 0.000 1.457 51 I CB 1.476 39.595 38.000 0.198 0.000 1.329 51 I HN 0.720 nan 8.210 nan 0.000 0.422 52 N N 0.312 119.020 118.700 0.013 0.000 2.432 52 N HA 0.039 4.779 4.740 -0.001 0.000 0.174 52 N C 1.146 176.615 175.510 -0.068 0.000 1.037 52 N CA 1.043 54.050 53.050 -0.072 0.000 0.892 52 N CB -0.041 38.373 38.487 -0.122 0.000 1.049 52 N HN 0.613 nan 8.380 nan 0.000 0.442 53 G N -0.834 107.971 108.800 0.008 0.000 3.141 53 G HA2 0.376 4.335 3.960 -0.001 0.000 0.218 53 G HA3 0.376 4.335 3.960 -0.001 0.000 0.218 53 G C 1.019 175.953 174.900 0.057 0.000 1.170 53 G CA 0.196 45.313 45.100 0.027 0.000 0.769 53 G HN 0.618 nan 8.290 nan 0.000 0.546 54 G N -0.619 108.229 108.800 0.081 0.000 2.245 54 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 54 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 54 G C 1.393 176.349 174.900 0.094 0.000 0.985 54 G CA 0.864 46.026 45.100 0.102 0.000 0.625 54 G HN 0.995 nan 8.290 nan 0.000 0.536 55 G N -0.033 108.816 108.800 0.081 0.000 2.464 55 G HA2 0.210 4.169 3.960 -0.001 0.000 0.214 55 G HA3 0.210 4.169 3.960 -0.001 0.000 0.214 55 G C 0.658 175.557 174.900 -0.002 0.000 1.218 55 G CA 0.908 45.998 45.100 -0.017 0.000 0.794 55 G HN 0.535 nan 8.290 nan 0.000 0.542 56 Y N 1.801 122.096 120.300 -0.008 0.000 2.393 56 Y HA 0.463 5.012 4.550 -0.001 0.000 0.338 56 Y C 0.848 176.625 175.900 -0.205 0.000 1.029 56 Y CA -0.661 57.361 58.100 -0.130 0.000 1.239 56 Y CB 0.770 39.194 38.460 -0.060 0.000 1.170 56 Y HN 0.138 nan 8.280 nan 0.000 0.515 57 T N -0.095 114.366 114.554 -0.155 0.000 2.932 57 T HA 0.758 5.107 4.350 -0.001 0.000 0.289 57 T C -1.358 173.228 174.700 -0.190 0.000 1.039 57 T CA -0.961 61.124 62.100 -0.026 0.000 1.024 57 T CB 1.306 70.316 68.868 0.238 0.000 1.090 57 T HN 0.391 nan 8.240 nan 0.000 0.496 58 Y N -0.051 120.347 120.300 0.163 0.000 2.396 58 Y HA 0.604 5.153 4.550 -0.001 0.000 0.332 58 Y C -1.258 174.733 175.900 0.151 0.000 1.034 58 Y CA -1.154 57.126 58.100 0.301 0.000 1.057 58 Y CB 1.860 40.530 38.460 0.350 0.000 1.220 58 Y HN 0.695 nan 8.280 nan 0.000 0.440 59 Y N 3.255 123.758 120.300 0.338 0.000 2.477 59 Y HA 0.575 5.124 4.550 -0.001 0.000 0.347 59 Y C -2.498 173.418 175.900 0.027 0.000 0.981 59 Y CA -2.654 55.476 58.100 0.050 0.000 1.033 59 Y CB 2.174 40.641 38.460 0.012 0.000 1.245 59 Y HN 0.328 nan 8.280 nan 0.000 0.455 60 P HA 0.096 nan 4.420 nan 0.000 0.282 60 P C -0.096 177.225 177.300 0.035 0.000 1.249 60 P CA -0.192 62.944 63.100 0.061 0.000 0.806 60 P CB 1.519 33.197 31.700 -0.037 0.000 0.984 61 D N 1.062 121.497 120.400 0.058 0.000 2.220 61 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 61 D C 1.699 177.978 176.300 -0.034 0.000 1.001 61 D CA 1.987 55.998 54.000 0.019 0.000 0.875 61 D CB -0.148 40.670 40.800 0.030 0.000 0.921 61 D HN 0.487 nan 8.370 nan 0.000 0.454 62 S N -0.430 115.236 115.700 -0.057 0.000 2.500 62 S HA -0.061 4.409 4.470 -0.001 0.000 0.239 62 S C 1.703 176.171 174.600 -0.219 0.000 0.989 62 S CA 0.453 58.587 58.200 -0.111 0.000 0.951 62 S CB 0.476 63.613 63.200 -0.105 0.000 0.759 62 S HN 0.131 nan 8.310 nan 0.000 0.523 63 V N -0.265 119.507 119.914 -0.236 0.000 3.380 63 V HA 0.237 4.356 4.120 -0.001 0.000 0.277 63 V C 0.046 176.001 176.094 -0.232 0.000 1.590 63 V CA -0.389 61.664 62.300 -0.411 0.000 1.019 63 V CB 0.281 31.784 31.823 -0.534 0.000 0.828 63 V HN 0.263 nan 8.190 nan 0.000 0.427 64 K N 0.944 121.258 120.400 -0.144 0.000 2.511 64 K HA 0.282 4.601 4.320 -0.001 0.000 0.280 64 K C 1.356 177.852 176.600 -0.173 0.000 1.008 64 K CA 1.125 57.297 56.287 -0.191 0.000 1.050 64 K CB 0.157 32.597 32.500 -0.100 0.000 0.889 64 K HN 0.453 nan 8.250 nan 0.000 0.484 65 G N 2.920 111.590 108.800 -0.217 0.000 2.267 65 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 65 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 65 G C 0.997 175.863 174.900 -0.057 0.000 0.998 65 G CA 0.565 45.591 45.100 -0.124 0.000 0.620 65 G HN 0.679 nan 8.290 nan 0.000 0.529 66 R N -1.228 119.256 120.500 -0.026 0.000 2.225 66 R HA 0.400 4.740 4.340 -0.001 0.000 0.194 66 R C 0.149 176.656 176.300 0.345 0.000 0.957 66 R CA 0.461 56.627 56.100 0.110 0.000 1.042 66 R CB 0.304 30.661 30.300 0.095 0.000 1.004 66 R HN 0.285 nan 8.270 nan 0.000 0.509 67 F N -0.190 119.733 119.950 -0.045 0.000 2.561 67 F HA 0.474 5.001 4.527 -0.000 0.000 0.321 67 F C -0.076 175.766 175.800 0.071 0.000 1.065 67 F CA -1.430 56.580 58.000 0.016 0.000 0.934 67 F CB 2.197 41.241 39.000 0.073 0.000 1.215 67 F HN -0.355 nan 8.300 nan 0.000 0.471 68 T N 3.706 118.456 114.554 0.328 0.000 3.143 68 T HA 0.530 4.879 4.350 -0.001 0.000 0.312 68 T C -0.330 174.582 174.700 0.354 0.000 0.986 68 T CA -0.469 61.835 62.100 0.341 0.000 1.024 68 T CB 0.921 69.868 68.868 0.132 0.000 1.030 68 T HN 0.311 nan 8.240 nan 0.000 0.448 69 I N 2.133 122.974 120.570 0.451 0.000 2.662 69 I HA 0.640 4.809 4.170 -0.001 0.000 0.291 69 I C 0.491 176.807 176.117 0.331 0.000 1.046 69 I CA -0.450 61.073 61.300 0.372 0.000 1.361 69 I CB 0.884 39.098 38.000 0.357 0.000 1.429 69 I HN 0.526 nan 8.210 nan 0.000 0.558 70 S N 3.833 119.758 115.700 0.376 0.000 2.638 70 S HA 0.800 5.270 4.470 -0.001 0.000 0.274 70 S C -0.763 174.142 174.600 0.509 0.000 1.157 70 S CA -1.184 57.230 58.200 0.357 0.000 0.826 70 S CB 2.543 65.889 63.200 0.244 0.000 1.139 70 S HN 0.842 nan 8.310 nan 0.000 0.474 71 R N -0.193 120.585 120.500 0.465 0.000 2.766 71 R HA 0.746 5.085 4.340 -0.001 0.000 0.270 71 R C -2.295 174.280 176.300 0.458 0.000 1.035 71 R CA -0.818 55.561 56.100 0.465 0.000 0.911 71 R CB 1.217 31.728 30.300 0.352 0.000 1.243 71 R HN 0.581 nan 8.270 nan 0.000 0.460 72 D N 0.378 121.036 120.400 0.429 0.000 2.668 72 D HA 0.144 4.784 4.640 -0.001 0.000 0.247 72 D C -0.593 175.885 176.300 0.296 0.000 1.268 72 D CA -0.390 53.801 54.000 0.318 0.000 0.842 72 D CB 0.645 41.647 40.800 0.336 0.000 1.399 72 D HN 0.558 nan 8.370 nan 0.000 0.530 73 N N 0.934 119.845 118.700 0.351 0.000 2.493 73 N HA -0.141 4.598 4.740 -0.001 0.000 0.191 73 N C 1.417 177.062 175.510 0.226 0.000 1.041 73 N CA 1.179 54.468 53.050 0.398 0.000 0.904 73 N CB 0.144 38.748 38.487 0.194 0.000 0.948 73 N HN 0.478 nan 8.380 nan 0.000 0.446 74 A N -0.300 122.598 122.820 0.130 0.000 2.115 74 A HA 0.139 4.458 4.320 -0.001 0.000 0.211 74 A C 1.598 179.194 177.584 0.020 0.000 1.169 74 A CA 0.354 52.429 52.037 0.063 0.000 0.787 74 A CB 0.331 19.364 19.000 0.054 0.000 0.858 74 A HN 0.104 nan 8.150 nan 0.000 0.474 75 K N 0.027 120.435 120.400 0.013 0.000 2.399 75 K HA 0.120 4.440 4.320 -0.001 0.000 0.204 75 K C -0.457 176.037 176.600 -0.177 0.000 1.023 75 K CA -0.276 55.987 56.287 -0.041 0.000 1.127 75 K CB 0.249 32.758 32.500 0.016 0.000 0.856 75 K HN 0.292 nan 8.250 nan 0.000 0.514 76 N N 2.222 120.752 118.700 -0.284 0.000 2.699 76 N HA -0.152 4.587 4.740 -0.001 0.000 0.256 76 N C -1.237 173.621 175.510 -1.086 0.000 0.993 76 N CA 1.562 54.096 53.050 -0.860 0.000 0.759 76 N CB -1.210 36.929 38.487 -0.580 0.000 0.906 76 N HN 0.463 nan 8.380 nan 0.000 0.541 77 T N -3.113 110.960 114.554 -0.801 0.000 2.909 77 T HA 0.696 5.045 4.350 -0.001 0.000 0.299 77 T C -0.371 174.136 174.700 -0.323 0.000 1.073 77 T CA -1.017 60.751 62.100 -0.553 0.000 0.999 77 T CB 2.526 71.125 68.868 -0.449 0.000 1.098 77 T HN 0.137 nan 8.240 nan 0.000 0.477 78 L N 1.736 122.802 121.223 -0.261 0.000 2.319 78 L HA 0.859 5.198 4.340 -0.001 0.000 0.267 78 L C -1.816 174.959 176.870 -0.159 0.000 1.011 78 L CA -0.824 54.008 54.840 -0.014 0.000 0.818 78 L CB 1.592 43.740 42.059 0.148 0.000 1.316 78 L HN 0.837 nan 8.230 nan 0.000 0.432 79 Y N 3.085 123.619 120.300 0.389 0.000 2.562 79 Y HA 0.685 5.235 4.550 -0.001 0.000 0.345 79 Y C -1.208 174.878 175.900 0.311 0.000 1.045 79 Y CA -0.846 57.438 58.100 0.307 0.000 1.028 79 Y CB 1.985 40.542 38.460 0.162 0.000 1.297 79 Y HN 0.425 nan 8.280 nan 0.000 0.463 80 L N 2.556 123.884 121.223 0.175 0.000 2.446 80 L HA 0.521 4.861 4.340 -0.001 0.000 0.268 80 L C -1.127 175.623 176.870 -0.200 0.000 0.975 80 L CA -0.643 54.130 54.840 -0.111 0.000 0.848 80 L CB 1.634 43.270 42.059 -0.706 0.000 1.225 80 L HN 0.680 nan 8.230 nan 0.000 0.410 81 Q N 4.004 123.751 119.800 -0.089 0.000 2.267 81 Q HA 0.816 5.156 4.340 -0.001 0.000 0.255 81 Q C -1.711 174.155 176.000 -0.223 0.000 0.923 81 Q CA 0.217 55.944 55.803 -0.127 0.000 0.925 81 Q CB 1.018 29.734 28.738 -0.037 0.000 1.195 81 Q HN 0.732 nan 8.270 nan 0.000 0.417 82 L N 3.583 124.862 121.223 0.093 0.000 2.666 82 L HA 0.435 4.774 4.340 -0.001 0.000 0.259 82 L C -1.433 175.487 176.870 0.084 0.000 0.919 82 L CA -0.721 54.186 54.840 0.112 0.000 0.927 82 L CB 2.016 44.102 42.059 0.045 0.000 1.423 82 L HN 0.690 nan 8.230 nan 0.000 0.426 83 K N -0.020 120.441 120.400 0.102 0.000 2.469 83 K HA 0.579 4.898 4.320 -0.001 0.000 0.254 83 K C 0.099 176.748 176.600 0.081 0.000 0.939 83 K CA -0.790 55.537 56.287 0.068 0.000 0.812 83 K CB 2.037 34.568 32.500 0.052 0.000 1.301 83 K HN 0.349 nan 8.250 nan 0.000 0.433 84 S N 1.342 117.077 115.700 0.059 0.000 2.392 84 S HA -0.229 4.240 4.470 -0.001 0.000 0.232 84 S C 1.153 175.795 174.600 0.071 0.000 1.041 84 S CA 2.041 60.278 58.200 0.061 0.000 1.026 84 S CB -0.475 62.746 63.200 0.035 0.000 0.845 84 S HN 0.743 nan 8.310 nan 0.000 0.465 85 E N 1.463 121.699 120.200 0.060 0.000 2.267 85 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 85 E C 0.897 177.545 176.600 0.080 0.000 0.998 85 E CA 1.070 57.502 56.400 0.055 0.000 0.830 85 E CB -0.243 29.477 29.700 0.034 0.000 0.751 85 E HN 0.471 nan 8.360 nan 0.000 0.491 86 D N 0.071 120.548 120.400 0.128 0.000 2.325 86 D HA 0.063 4.703 4.640 -0.001 0.000 0.225 86 D C -0.338 176.118 176.300 0.259 0.000 1.096 86 D CA 0.162 54.296 54.000 0.223 0.000 0.844 86 D CB 0.127 41.134 40.800 0.344 0.000 0.925 86 D HN -0.064 nan 8.370 nan 0.000 0.513 87 S N 0.596 116.401 115.700 0.175 0.000 2.531 87 S HA 0.552 5.022 4.470 -0.001 0.000 0.279 87 S C 0.407 175.095 174.600 0.148 0.000 1.305 87 S CA -0.335 57.976 58.200 0.185 0.000 1.058 87 S CB 1.469 64.754 63.200 0.142 0.000 0.899 87 S HN 0.372 nan 8.310 nan 0.000 0.493 88 A N 2.402 125.322 122.820 0.166 0.000 2.457 88 A HA 0.722 5.041 4.320 -0.001 0.000 0.305 88 A C -1.608 175.977 177.584 0.001 0.000 1.110 88 A CA -0.810 51.215 52.037 -0.019 0.000 0.616 88 A CB 0.651 19.487 19.000 -0.273 0.000 1.371 88 A HN 0.628 nan 8.150 nan 0.000 0.525 89 M N 0.775 120.319 119.600 -0.093 0.000 2.167 89 M HA 0.690 5.169 4.480 -0.001 0.000 0.333 89 M C -2.091 174.076 176.300 -0.222 0.000 1.030 89 M CA -0.289 54.959 55.300 -0.087 0.000 0.963 89 M CB 0.524 33.073 32.600 -0.086 0.000 1.589 89 M HN 0.470 nan 8.290 nan 0.000 0.431 90 Y N 4.784 124.991 120.300 -0.155 0.000 2.328 90 Y HA 0.533 5.082 4.550 -0.000 0.000 0.337 90 Y C -1.206 174.696 175.900 0.004 0.000 1.008 90 Y CA -0.072 58.030 58.100 0.002 0.000 1.129 90 Y CB 0.902 39.353 38.460 -0.015 0.000 1.185 90 Y HN 0.562 nan 8.280 nan 0.000 0.476 91 Y N 1.527 122.142 120.300 0.525 0.000 2.468 91 Y HA 0.520 5.070 4.550 -0.001 0.000 0.342 91 Y C 0.009 176.027 175.900 0.196 0.000 1.021 91 Y CA -1.425 56.921 58.100 0.410 0.000 1.079 91 Y CB 1.465 40.182 38.460 0.428 0.000 1.226 91 Y HN 0.696 nan 8.280 nan 0.000 0.460 92 c N 1.934 120.517 118.600 -0.028 0.000 2.358 92 c HA 0.989 5.559 4.570 -0.001 0.000 0.342 92 c C -0.236 173.670 174.090 -0.307 0.000 1.234 92 c CA -0.274 55.690 56.329 -0.609 0.000 1.969 92 c CB -0.558 41.413 42.510 -0.898 0.000 2.346 92 c HN 0.978 nan 8.230 nan 0.000 0.525 93 A N 4.993 127.556 122.820 -0.428 0.000 2.539 93 A HA 0.809 5.128 4.320 -0.001 0.000 0.296 93 A C -0.824 176.636 177.584 -0.206 0.000 1.073 93 A CA -0.697 51.028 52.037 -0.519 0.000 0.700 93 A CB 1.152 19.402 19.000 -1.251 0.000 1.296 93 A HN 1.008 nan 8.150 nan 0.000 0.405 94 R N 1.063 121.501 120.500 -0.104 0.000 2.297 94 R HA 0.426 4.765 4.340 -0.001 0.000 0.308 94 R C -0.597 175.712 176.300 0.015 0.000 1.029 94 R CA -0.711 55.354 56.100 -0.058 0.000 0.929 94 R CB 0.667 30.833 30.300 -0.223 0.000 1.046 94 R HN 0.670 nan 8.270 nan 0.000 0.461 95 R N 2.629 123.145 120.500 0.027 0.000 2.265 95 R HA 0.095 4.434 4.340 -0.001 0.000 0.314 95 R C -0.519 175.788 176.300 0.012 0.000 1.053 95 R CA -0.431 55.636 56.100 -0.054 0.000 0.931 95 R CB 1.077 31.355 30.300 -0.036 0.000 1.024 95 R HN 0.502 nan 8.270 nan 0.000 0.457 96 E N 3.876 124.041 120.200 -0.059 0.000 1.814 96 E HA 0.015 4.365 4.350 -0.001 0.000 0.264 96 E C 1.164 177.811 176.600 0.077 0.000 1.179 96 E CA -0.058 56.372 56.400 0.050 0.000 0.972 96 E CB 0.433 30.126 29.700 -0.013 0.000 1.077 96 E HN 0.403 nan 8.360 nan 0.000 0.417 97 R N 2.401 123.014 120.500 0.189 0.000 2.112 97 R HA -0.239 4.100 4.340 -0.001 0.000 0.242 97 R C 0.823 177.037 176.300 -0.142 0.000 1.137 97 R CA 1.822 57.888 56.100 -0.056 0.000 0.944 97 R CB -0.016 30.119 30.300 -0.276 0.000 0.857 97 R HN 0.385 nan 8.270 nan 0.000 0.435 98 Y N 0.777 121.128 120.300 0.086 0.000 2.153 98 Y HA -0.087 4.462 4.550 -0.001 0.000 0.289 98 Y C 2.396 178.303 175.900 0.012 0.000 1.119 98 Y CA 1.496 59.619 58.100 0.038 0.000 1.116 98 Y CB -0.182 38.323 38.460 0.075 0.000 1.004 98 Y HN 0.166 nan 8.280 nan 0.000 0.501 99 D N -0.218 120.300 120.400 0.197 0.000 2.129 99 D HA -0.089 4.551 4.640 -0.001 0.000 0.220 99 D C -0.000 176.307 176.300 0.013 0.000 0.988 99 D CA 0.964 55.018 54.000 0.090 0.000 0.904 99 D CB -0.707 40.143 40.800 0.083 0.000 1.018 99 D HN 0.093 nan 8.370 nan 0.000 0.444 100 F N 1.310 121.221 119.950 -0.064 0.000 2.515 100 F HA 0.328 4.854 4.527 -0.001 0.000 0.353 100 F C 1.322 177.076 175.800 -0.078 0.000 1.213 100 F CA -0.608 57.269 58.000 -0.205 0.000 1.194 100 F CB 0.475 39.168 39.000 -0.512 0.000 1.488 100 F HN -0.018 nan 8.300 nan 0.000 0.619 101 A N 2.294 125.108 122.820 -0.009 0.000 2.015 101 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 101 A C 0.022 177.376 177.584 -0.384 0.000 1.163 101 A CA 1.096 53.031 52.037 -0.169 0.000 0.646 101 A CB -0.456 18.365 19.000 -0.299 0.000 0.806 101 A HN 0.533 nan 8.150 nan 0.000 0.448 102 Y N -2.582 117.679 120.300 -0.066 0.000 2.376 102 Y HA 0.501 5.050 4.550 -0.001 0.000 0.340 102 Y C -0.791 175.043 175.900 -0.110 0.000 0.965 102 Y CA -0.873 57.190 58.100 -0.062 0.000 1.078 102 Y CB 1.248 39.565 38.460 -0.238 0.000 1.193 102 Y HN 0.273 nan 8.280 nan 0.000 0.452 103 W N 1.044 122.363 121.300 0.032 0.000 2.864 103 W HA 0.703 5.362 4.660 -0.001 0.000 0.343 103 W C 0.321 176.881 176.519 0.069 0.000 1.109 103 W CA -0.891 56.459 57.345 0.009 0.000 1.192 103 W CB 1.809 31.213 29.460 -0.092 0.000 1.426 103 W HN 0.673 nan 8.180 nan 0.000 0.529 104 G N 0.401 109.400 108.800 0.332 0.000 2.531 104 G HA2 0.340 4.300 3.960 -0.001 0.000 0.281 104 G HA3 0.340 4.300 3.960 -0.001 0.000 0.281 104 G C 0.249 175.358 174.900 0.349 0.000 1.382 104 G CA -0.321 44.938 45.100 0.264 0.000 1.045 104 G HN 0.531 nan 8.290 nan 0.000 0.533 105 Q N -0.955 118.994 119.800 0.248 0.000 1.994 105 Q HA 0.423 4.762 4.340 -0.001 0.000 0.198 105 Q C 1.093 177.232 176.000 0.232 0.000 0.976 105 Q CA 0.825 56.765 55.803 0.228 0.000 0.828 105 Q CB -0.255 28.560 28.738 0.127 0.000 0.894 105 Q HN 1.322 nan 8.270 nan 0.000 0.432 106 G N -1.150 107.702 108.800 0.086 0.000 2.348 106 G HA2 0.246 4.206 3.960 -0.001 0.000 0.606 106 G HA3 0.246 4.206 3.960 -0.001 0.000 0.606 106 G C -1.327 173.536 174.900 -0.062 0.000 1.466 106 G CA -0.400 44.578 45.100 -0.204 0.000 0.950 106 G HN 0.191 nan 8.290 nan 0.000 0.657 107 T N 0.336 114.863 114.554 -0.044 0.000 2.928 107 T HA 0.577 4.927 4.350 -0.001 0.000 0.296 107 T C -0.628 174.102 174.700 0.050 0.000 1.000 107 T CA -0.431 61.679 62.100 0.017 0.000 0.989 107 T CB 1.198 70.096 68.868 0.050 0.000 1.005 107 T HN 1.312 nan 8.240 nan 0.000 0.442 108 L N 6.438 127.682 121.223 0.035 0.000 2.305 108 L HA 0.763 5.103 4.340 -0.001 0.000 0.281 108 L C -0.973 175.944 176.870 0.077 0.000 1.085 108 L CA 0.043 54.926 54.840 0.072 0.000 0.813 108 L CB 0.999 43.079 42.059 0.035 0.000 1.157 108 L HN 0.459 nan 8.230 nan 0.000 0.436 109 V N 3.768 123.771 119.914 0.148 0.000 2.604 109 V HA 0.559 4.679 4.120 -0.001 0.000 0.305 109 V C -0.350 175.819 176.094 0.124 0.000 1.043 109 V CA -0.511 61.833 62.300 0.072 0.000 0.888 109 V CB 2.074 33.871 31.823 -0.044 0.000 0.995 109 V HN 0.826 nan 8.190 nan 0.000 0.429 110 T N 3.498 118.108 114.554 0.093 0.000 2.963 110 T HA 0.331 4.681 4.350 -0.001 0.000 0.328 110 T C -0.386 174.388 174.700 0.123 0.000 1.048 110 T CA -0.352 61.827 62.100 0.131 0.000 1.033 110 T CB 1.125 70.084 68.868 0.152 0.000 1.010 110 T HN 0.339 nan 8.240 nan 0.000 0.469 111 V N 3.370 123.353 119.914 0.114 0.000 2.397 111 V HA 0.627 4.746 4.120 -0.001 0.000 0.262 111 V C 0.480 176.628 176.094 0.089 0.000 1.047 111 V CA -0.070 62.282 62.300 0.086 0.000 1.003 111 V CB 0.387 32.262 31.823 0.086 0.000 1.037 111 V HN 0.899 nan 8.190 nan 0.000 0.480 112 S N 3.399 119.142 115.700 0.071 0.000 2.558 112 S HA 0.626 5.095 4.470 -0.001 0.000 0.277 112 S C 0.443 175.022 174.600 -0.035 0.000 1.143 112 S CA 0.178 58.391 58.200 0.021 0.000 0.865 112 S CB 1.834 65.081 63.200 0.079 0.000 1.102 112 S HN 0.879 nan 8.310 nan 0.000 0.454 113 A N 2.553 125.312 122.820 -0.101 0.000 2.081 113 A HA 0.665 4.985 4.320 -0.001 0.000 0.214 113 A C 1.278 178.753 177.584 -0.181 0.000 1.158 113 A CA 0.837 52.808 52.037 -0.111 0.000 0.724 113 A CB -0.919 18.026 19.000 -0.092 0.000 0.826 113 A HN 1.664 nan 8.150 nan 0.000 0.463 114 A N 0.462 123.061 122.820 -0.367 0.000 2.587 114 A HA 0.307 4.627 4.320 -0.001 0.000 0.235 114 A C 0.383 177.720 177.584 -0.413 0.000 1.044 114 A CA 0.369 52.035 52.037 -0.619 0.000 0.754 114 A CB -0.150 17.907 19.000 -1.572 0.000 0.968 114 A HN 0.373 nan 8.150 nan 0.000 0.509 115 K N 1.859 122.129 120.400 -0.216 0.000 2.172 115 K HA 0.370 4.690 4.320 -0.001 0.000 0.276 115 K C -0.047 176.642 176.600 0.149 0.000 1.013 115 K CA 0.027 56.306 56.287 -0.014 0.000 0.913 115 K CB 0.653 33.148 32.500 -0.009 0.000 1.055 115 K HN 0.579 nan 8.250 nan 0.000 0.461 116 T N 3.985 118.683 114.554 0.240 0.000 2.829 116 T HA 0.116 4.466 4.350 -0.001 0.000 0.293 116 T C -0.637 174.212 174.700 0.248 0.000 0.970 116 T CA 0.401 62.699 62.100 0.330 0.000 1.168 116 T CB -0.047 68.960 68.868 0.232 0.000 0.911 116 T HN 0.605 nan 8.240 nan 0.000 0.535 117 T N 3.051 117.782 114.554 0.295 0.000 2.881 117 T HA 0.619 4.968 4.350 -0.001 0.000 0.291 117 T C 0.085 174.864 174.700 0.131 0.000 0.990 117 T CA -0.746 61.465 62.100 0.185 0.000 0.976 117 T CB 1.531 70.491 68.868 0.153 0.000 0.970 117 T HN 0.697 nan 8.240 nan 0.000 0.438 118 A N 4.537 127.397 122.820 0.067 0.000 2.332 118 A HA 0.759 5.079 4.320 -0.001 0.000 0.258 118 A C -2.406 175.114 177.584 -0.108 0.000 1.087 118 A CA -1.299 50.695 52.037 -0.073 0.000 0.802 118 A CB -0.285 18.737 19.000 0.036 0.000 1.042 118 A HN 0.531 nan 8.150 nan 0.000 0.489 119 P HA 0.367 nan 4.420 nan 0.000 0.278 119 P C -0.815 176.384 177.300 -0.167 0.000 1.258 119 P CA -0.468 62.557 63.100 -0.126 0.000 0.811 119 P CB 0.997 32.567 31.700 -0.218 0.000 1.063 120 S N 0.165 115.724 115.700 -0.234 0.000 2.420 120 S HA 0.333 4.802 4.470 -0.001 0.000 0.313 120 S C -0.121 174.023 174.600 -0.759 0.000 1.079 120 S CA -0.611 57.285 58.200 -0.507 0.000 1.104 120 S CB 0.120 62.986 63.200 -0.558 0.000 0.969 120 S HN 0.127 nan 8.310 nan 0.000 0.471 121 V N 5.043 124.623 119.914 -0.557 0.000 2.383 121 V HA 0.341 4.460 4.120 -0.001 0.000 0.275 121 V C -1.133 174.815 176.094 -0.243 0.000 1.036 121 V CA -0.475 61.618 62.300 -0.344 0.000 0.889 121 V CB 0.033 31.740 31.823 -0.194 0.000 0.985 121 V HN 0.727 nan 8.190 nan 0.000 0.459 122 Y N 6.513 126.814 120.300 0.001 0.000 2.326 122 Y HA 0.478 5.027 4.550 -0.001 0.000 0.331 122 Y C -2.116 173.800 175.900 0.026 0.000 0.962 122 Y CA -3.395 54.716 58.100 0.018 0.000 1.167 122 Y CB 1.951 40.426 38.460 0.025 0.000 1.148 122 Y HN 0.449 nan 8.280 nan 0.000 0.463 123 P HA 0.309 nan 4.420 nan 0.000 0.278 123 P C -0.945 176.427 177.300 0.121 0.000 1.238 123 P CA -0.186 63.003 63.100 0.148 0.000 0.794 123 P CB 1.802 33.582 31.700 0.133 0.000 0.955 124 L N 2.043 123.329 121.223 0.105 0.000 2.415 124 L HA 0.558 4.897 4.340 -0.001 0.000 0.268 124 L C 0.324 177.183 176.870 -0.020 0.000 0.984 124 L CA -0.806 54.066 54.840 0.054 0.000 0.853 124 L CB 1.673 43.773 42.059 0.068 0.000 1.215 124 L HN 0.371 nan 8.230 nan 0.000 0.419 125 A N 4.266 127.071 122.820 -0.026 0.000 2.293 125 A HA 0.904 5.224 4.320 -0.001 0.000 0.302 125 A C -2.320 175.245 177.584 -0.031 0.000 1.119 125 A CA -1.187 50.796 52.037 -0.090 0.000 0.823 125 A CB 0.230 19.274 19.000 0.073 0.000 1.097 125 A HN 0.463 nan 8.150 nan 0.000 0.491 126 P HA 0.367 nan 4.420 nan 0.000 0.274 126 P C 0.188 177.524 177.300 0.060 0.000 1.256 126 P CA -0.575 62.533 63.100 0.014 0.000 0.795 126 P CB 0.139 31.852 31.700 0.021 0.000 1.038 136 S N -0.114 115.599 115.700 0.021 0.000 2.368 136 S HA 0.182 4.652 4.470 -0.001 0.000 0.224 136 S C 0.950 175.564 174.600 0.024 0.000 1.029 136 S CA 1.554 59.766 58.200 0.020 0.000 0.988 136 S CB -0.203 63.006 63.200 0.014 0.000 0.838 136 S HN 0.661 nan 8.310 nan 0.000 0.462 137 S N 0.035 115.750 115.700 0.024 0.000 2.570 137 S HA 0.674 5.143 4.470 -0.001 0.000 0.286 137 S C -0.906 173.709 174.600 0.025 0.000 1.099 137 S CA -0.770 57.441 58.200 0.020 0.000 0.913 137 S CB 2.365 65.569 63.200 0.007 0.000 1.085 137 S HN 0.027 nan 8.310 nan 0.000 0.480 138 V N 1.768 121.694 119.914 0.020 0.000 2.656 138 V HA 0.649 4.768 4.120 -0.001 0.000 0.307 138 V C -0.367 175.683 176.094 -0.073 0.000 1.051 138 V CA -0.471 61.835 62.300 0.010 0.000 0.893 138 V CB 2.174 34.051 31.823 0.091 0.000 0.999 138 V HN 0.958 nan 8.190 nan 0.000 0.426 139 T N 5.829 120.323 114.554 -0.099 0.000 2.841 139 T HA 0.822 5.171 4.350 -0.001 0.000 0.283 139 T C -0.605 173.970 174.700 -0.207 0.000 1.000 139 T CA -0.292 61.725 62.100 -0.138 0.000 0.977 139 T CB 1.362 70.191 68.868 -0.065 0.000 0.979 139 T HN 0.384 nan 8.240 nan 0.000 0.446 140 L N 1.007 122.063 121.223 -0.277 0.000 2.277 140 L HA 1.007 5.346 4.340 -0.001 0.000 0.254 140 L C 0.435 177.246 176.870 -0.098 0.000 1.044 140 L CA -0.969 53.701 54.840 -0.284 0.000 0.842 140 L CB 2.028 43.780 42.059 -0.511 0.000 1.422 140 L HN 0.818 nan 8.230 nan 0.000 0.422 141 G N -1.284 107.575 108.800 0.097 0.000 2.660 141 G HA2 0.557 4.517 3.960 -0.001 0.000 0.290 141 G HA3 0.557 4.517 3.960 -0.001 0.000 0.290 141 G C -2.297 172.844 174.900 0.402 0.000 1.432 141 G CA -0.417 44.879 45.100 0.326 0.000 0.807 141 G HN 0.585 nan 8.290 nan 0.000 0.485 142 c N 0.586 119.377 118.600 0.319 0.000 2.346 142 c HA 0.667 5.236 4.570 -0.001 0.000 0.326 142 c C -0.453 173.698 174.090 0.103 0.000 1.224 142 c CA -0.639 55.749 56.329 0.098 0.000 1.408 142 c CB 0.100 42.488 42.510 -0.205 0.000 2.089 142 c HN 0.742 nan 8.230 nan 0.000 0.456 143 L N 6.468 127.767 121.223 0.126 0.000 2.264 143 L HA 0.676 5.015 4.340 -0.001 0.000 0.289 143 L C -0.481 176.438 176.870 0.081 0.000 1.044 143 L CA 0.255 55.181 54.840 0.142 0.000 0.807 143 L CB 1.303 43.493 42.059 0.217 0.000 1.192 143 L HN 0.484 nan 8.230 nan 0.000 0.425 144 V N 5.781 125.737 119.914 0.070 0.000 2.347 144 V HA 0.464 4.584 4.120 -0.001 0.000 0.280 144 V C 0.023 176.204 176.094 0.145 0.000 1.021 144 V CA -0.705 61.613 62.300 0.031 0.000 0.847 144 V CB 1.156 32.972 31.823 -0.013 0.000 0.990 144 V HN 0.669 nan 8.190 nan 0.000 0.444 145 K N 2.794 123.237 120.400 0.071 0.000 2.270 145 K HA 0.620 4.939 4.320 -0.001 0.000 0.255 145 K C 0.589 177.252 176.600 0.105 0.000 0.936 145 K CA -0.101 56.250 56.287 0.107 0.000 0.809 145 K CB 1.792 34.364 32.500 0.120 0.000 1.131 145 K HN 0.979 nan 8.250 nan 0.000 0.427 146 G N 3.524 112.369 108.800 0.075 0.000 2.367 146 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.295 146 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.295 146 G C -0.781 174.167 174.900 0.080 0.000 1.019 146 G CA 0.947 46.070 45.100 0.038 0.000 1.224 146 G HN 0.596 nan 8.290 nan 0.000 0.510 147 Y N -1.738 118.593 120.300 0.052 0.000 2.633 147 Y HA 0.889 5.439 4.550 -0.001 0.000 0.339 147 Y C -0.615 175.422 175.900 0.228 0.000 1.045 147 Y CA -3.178 54.918 58.100 -0.006 0.000 1.098 147 Y CB 1.522 39.804 38.460 -0.298 0.000 1.296 147 Y HN 0.411 nan 8.280 nan 0.000 0.494 148 F N 3.064 123.145 119.950 0.219 0.000 2.604 148 F HA 0.671 5.197 4.527 -0.001 0.000 0.316 148 F C -2.988 173.043 175.800 0.384 0.000 1.136 148 F CA -2.141 56.023 58.000 0.275 0.000 0.989 148 F CB 2.502 41.594 39.000 0.153 0.000 1.258 148 F HN 0.442 nan 8.300 nan 0.000 0.451 149 P HA 0.285 nan 4.420 nan 0.000 0.325 149 P C -1.147 176.040 177.300 -0.189 0.000 1.298 149 P CA -0.352 62.262 63.100 -0.810 0.000 0.771 149 P CB 1.353 32.506 31.700 -0.912 0.000 1.389 150 E N -0.153 119.826 120.200 -0.369 0.000 2.343 150 E HA 0.338 4.687 4.350 -0.001 0.000 0.269 150 E C -1.842 174.659 176.600 -0.165 0.000 1.047 150 E CA -1.109 55.136 56.400 -0.259 0.000 0.874 150 E CB 0.016 29.471 29.700 -0.407 0.000 1.033 150 E HN 0.390 nan 8.360 nan 0.000 0.409 151 P HA 0.337 nan 4.420 nan 0.000 0.289 151 P C -1.129 176.115 177.300 -0.092 0.000 1.300 151 P CA -0.694 62.339 63.100 -0.111 0.000 0.828 151 P CB 0.873 32.507 31.700 -0.110 0.000 1.235 152 V N -0.182 119.623 119.914 -0.181 0.000 2.604 152 V HA 0.435 4.555 4.120 -0.001 0.000 0.305 152 V C -0.520 175.463 176.094 -0.185 0.000 1.043 152 V CA -0.325 61.821 62.300 -0.256 0.000 0.888 152 V CB 2.035 33.474 31.823 -0.640 0.000 0.995 152 V HN 0.631 nan 8.190 nan 0.000 0.429 153 T N 6.360 120.821 114.554 -0.157 0.000 2.771 153 T HA 0.642 4.991 4.350 -0.001 0.000 0.281 153 T C -0.362 174.243 174.700 -0.159 0.000 0.982 153 T CA -0.233 61.786 62.100 -0.134 0.000 0.978 153 T CB 1.442 70.245 68.868 -0.107 0.000 0.930 153 T HN 0.485 nan 8.240 nan 0.000 0.447 163 S N 0.296 116.025 115.700 0.048 0.000 3.365 163 S HA -0.177 4.293 4.470 -0.001 0.000 0.377 163 S C 1.234 175.847 174.600 0.021 0.000 1.043 163 S CA 1.720 59.932 58.200 0.019 0.000 1.101 163 S CB -1.214 61.995 63.200 0.014 0.000 0.900 163 S HN 1.262 nan 8.310 nan 0.000 0.480 164 G N -1.053 107.772 108.800 0.041 0.000 2.142 164 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.225 164 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.225 164 G C 0.521 175.446 174.900 0.042 0.000 1.015 164 G CA 0.438 45.561 45.100 0.039 0.000 0.716 164 G HN 0.749 nan 8.290 nan 0.000 0.508 165 S N -0.892 114.842 115.700 0.056 0.000 2.470 165 S HA 0.268 4.738 4.470 -0.001 0.000 0.222 165 S C 1.121 175.748 174.600 0.044 0.000 1.024 165 S CA -0.002 58.224 58.200 0.043 0.000 0.931 165 S CB 0.305 63.531 63.200 0.044 0.000 0.791 165 S HN 0.423 nan 8.310 nan 0.000 0.513 166 L N 2.722 123.988 121.223 0.073 0.000 2.385 166 L HA 0.217 4.557 4.340 -0.001 0.000 0.285 166 L C 0.680 177.575 176.870 0.042 0.000 1.125 166 L CA -0.314 54.555 54.840 0.048 0.000 0.890 166 L CB 0.742 42.835 42.059 0.057 0.000 1.251 166 L HN 0.193 nan 8.230 nan 0.000 0.445 167 S N -0.066 115.639 115.700 0.008 0.000 2.427 167 S HA 0.081 4.551 4.470 -0.001 0.000 0.224 167 S C 0.789 175.369 174.600 -0.032 0.000 1.047 167 S CA -0.030 58.168 58.200 -0.003 0.000 0.953 167 S CB 0.381 63.575 63.200 -0.010 0.000 0.824 167 S HN 0.564 nan 8.310 nan 0.000 0.502 168 S N 0.104 115.777 115.700 -0.045 0.000 2.687 168 S HA 0.710 5.179 4.470 -0.001 0.000 0.283 168 S C 0.475 175.020 174.600 -0.092 0.000 1.170 168 S CA -0.082 58.077 58.200 -0.068 0.000 1.008 168 S CB 1.247 64.416 63.200 -0.051 0.000 1.026 168 S HN 0.785 nan 8.310 nan 0.000 0.541 172 H N 0.762 119.799 119.070 -0.056 0.000 3.177 172 H HA 0.601 5.156 4.556 -0.001 0.000 0.314 172 H C -0.520 174.557 175.328 -0.417 0.000 1.059 172 H CA -0.295 55.570 56.048 -0.306 0.000 1.515 172 H CB 1.810 31.350 29.762 -0.369 0.000 1.672 172 H HN 0.703 nan 8.280 nan 0.000 0.514 173 T N 3.645 118.034 114.554 -0.275 0.000 2.744 173 T HA 0.315 4.665 4.350 -0.001 0.000 0.291 173 T C -0.126 174.371 174.700 -0.339 0.000 0.957 173 T CA -0.575 61.429 62.100 -0.159 0.000 1.002 173 T CB 0.329 69.161 68.868 -0.060 0.000 0.919 173 T HN 0.185 nan 8.240 nan 0.000 0.468 174 F N 2.893 122.904 119.950 0.101 0.000 2.394 174 F HA 0.399 4.926 4.527 -0.001 0.000 0.340 174 F C -1.725 174.121 175.800 0.075 0.000 1.105 174 F CA -2.592 55.460 58.000 0.087 0.000 1.124 174 F CB 0.010 39.059 39.000 0.082 0.000 1.145 174 F HN 0.351 nan 8.300 nan 0.000 0.505 175 P HA -0.094 nan 4.420 nan 0.000 0.263 175 P C -0.796 176.619 177.300 0.192 0.000 1.145 175 P CA 0.296 63.496 63.100 0.167 0.000 0.755 175 P CB 0.208 31.999 31.700 0.153 0.000 0.746 176 A N 3.332 126.259 122.820 0.178 0.000 2.340 176 A HA 0.512 4.832 4.320 -0.001 0.000 0.268 176 A C 0.267 178.021 177.584 0.283 0.000 1.100 176 A CA -0.291 51.890 52.037 0.241 0.000 0.803 176 A CB 0.329 19.470 19.000 0.234 0.000 1.043 176 A HN 0.478 nan 8.150 nan 0.000 0.488 177 V N 0.776 120.828 119.914 0.230 0.000 3.019 177 V HA 0.839 4.959 4.120 -0.001 0.000 0.317 177 V C -0.677 175.395 176.094 -0.037 0.000 1.094 177 V CA -1.013 61.365 62.300 0.129 0.000 1.000 177 V CB 1.603 33.459 31.823 0.055 0.000 1.060 177 V HN 0.891 nan 8.190 nan 0.000 0.443 178 L N 3.401 124.505 121.223 -0.198 0.000 2.296 178 L HA 0.580 4.920 4.340 -0.001 0.000 0.286 178 L C 0.238 176.970 176.870 -0.231 0.000 1.023 178 L CA 0.354 54.929 54.840 -0.442 0.000 0.812 178 L CB 1.366 43.116 42.059 -0.515 0.000 1.223 178 L HN 1.092 nan 8.230 nan 0.000 0.421 179 Q N 2.579 122.242 119.800 -0.228 0.000 2.997 179 Q HA 0.582 4.922 4.340 -0.001 0.000 0.195 179 Q C -0.184 175.740 176.000 -0.127 0.000 1.138 179 Q CA -0.800 54.923 55.803 -0.133 0.000 0.552 179 Q CB 0.180 28.859 28.738 -0.098 0.000 4.881 179 Q HN 0.565 nan 8.270 nan 0.000 0.330 184 L N 0.859 122.011 121.223 -0.119 0.000 2.346 184 L HA 0.496 4.835 4.340 -0.001 0.000 0.274 184 L C -0.633 176.089 176.870 -0.246 0.000 1.007 184 L CA -0.924 53.870 54.840 -0.076 0.000 0.818 184 L CB 1.583 43.611 42.059 -0.051 0.000 1.284 184 L HN -0.190 nan 8.230 nan 0.000 0.424 185 Y N 0.469 120.571 120.300 -0.330 0.000 2.354 185 Y HA 0.477 5.026 4.550 -0.001 0.000 0.322 185 Y C 0.357 175.998 175.900 -0.433 0.000 1.253 185 Y CA -0.124 57.669 58.100 -0.512 0.000 1.272 185 Y CB 2.050 39.880 38.460 -1.051 0.000 1.255 185 Y HN 0.387 nan 8.280 nan 0.000 0.500 186 T N 3.692 118.272 114.554 0.043 0.000 2.971 186 T HA 0.567 4.916 4.350 -0.001 0.000 0.304 186 T C -1.760 173.066 174.700 0.211 0.000 1.038 186 T CA -0.606 61.568 62.100 0.123 0.000 1.007 186 T CB 1.226 70.136 68.868 0.071 0.000 1.055 186 T HN 0.504 nan 8.240 nan 0.000 0.451 187 L N 2.703 124.080 121.223 0.256 0.000 2.434 187 L HA 0.904 5.243 4.340 -0.001 0.000 0.260 187 L C -1.193 175.790 176.870 0.189 0.000 0.983 187 L CA -0.189 54.791 54.840 0.234 0.000 0.820 187 L CB 2.149 44.364 42.059 0.260 0.000 1.361 187 L HN 0.795 nan 8.230 nan 0.000 0.410 188 S N 1.535 117.368 115.700 0.222 0.000 2.537 188 S HA 0.785 5.254 4.470 -0.001 0.000 0.270 188 S C -1.110 173.704 174.600 0.356 0.000 1.142 188 S CA -0.673 57.663 58.200 0.228 0.000 0.870 188 S CB 1.598 64.906 63.200 0.180 0.000 1.112 188 S HN 0.768 nan 8.310 nan 0.000 0.466 189 S N 1.053 116.943 115.700 0.317 0.000 2.548 189 S HA 0.848 5.318 4.470 -0.001 0.000 0.286 189 S C -0.424 174.479 174.600 0.504 0.000 1.098 189 S CA -0.347 58.094 58.200 0.402 0.000 0.930 189 S CB 1.463 64.838 63.200 0.292 0.000 1.070 189 S HN 1.357 nan 8.310 nan 0.000 0.480 190 S N 2.043 118.018 115.700 0.459 0.000 2.681 190 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 190 S C -0.795 173.873 174.600 0.113 0.000 1.113 190 S CA -0.715 57.663 58.200 0.297 0.000 1.013 190 S CB 1.575 64.934 63.200 0.264 0.000 1.076 190 S HN 0.870 nan 8.310 nan 0.000 0.534 191 V N 1.607 121.390 119.914 -0.219 0.000 2.777 191 V HA 0.680 4.800 4.120 -0.001 0.000 0.306 191 V C -0.716 175.193 176.094 -0.308 0.000 1.112 191 V CA -0.190 61.864 62.300 -0.411 0.000 0.917 191 V CB 2.317 33.514 31.823 -1.043 0.000 1.018 191 V HN 1.312 nan 8.190 nan 0.000 0.426 192 T N 3.988 118.434 114.554 -0.181 0.000 2.771 192 T HA 0.777 5.126 4.350 -0.001 0.000 0.281 192 T C -0.272 174.353 174.700 -0.125 0.000 0.982 192 T CA -0.190 61.836 62.100 -0.124 0.000 0.978 192 T CB 1.262 70.104 68.868 -0.044 0.000 0.930 192 T HN 1.193 nan 8.240 nan 0.000 0.447 193 V N 0.935 120.783 119.914 -0.110 0.000 3.229 193 V HA 0.931 5.051 4.120 -0.001 0.000 0.310 193 V C 0.312 176.401 176.094 -0.008 0.000 1.206 193 V CA -0.876 61.390 62.300 -0.057 0.000 1.051 193 V CB 1.199 32.996 31.823 -0.042 0.000 1.183 193 V HN 1.123 nan 8.190 nan 0.000 0.466 194 T N -1.587 112.979 114.554 0.021 0.000 2.923 194 T HA 0.399 4.749 4.350 -0.001 0.000 0.281 194 T C 1.185 175.925 174.700 0.066 0.000 0.995 194 T CA 0.139 62.258 62.100 0.033 0.000 0.985 194 T CB 1.087 69.968 68.868 0.022 0.000 1.114 194 T HN 1.261 nan 8.240 nan 0.000 0.548 195 S N 0.198 115.933 115.700 0.058 0.000 2.419 195 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 195 S C 1.070 175.698 174.600 0.047 0.000 1.019 195 S CA 0.298 58.537 58.200 0.065 0.000 0.982 195 S CB -0.619 62.606 63.200 0.042 0.000 0.789 195 S HN 0.655 nan 8.310 nan 0.000 0.490 199 W N 3.878 125.164 121.300 -0.022 0.000 2.573 199 W HA 0.665 5.324 4.660 -0.001 0.000 0.326 199 W C -3.111 173.402 176.519 -0.010 0.000 1.049 199 W CA -2.057 55.278 57.345 -0.017 0.000 1.220 199 W CB 1.115 30.557 29.460 -0.029 0.000 1.373 199 W HN -0.103 nan 8.180 nan 0.000 0.507 203 Q N 2.310 122.123 119.800 0.022 0.000 2.322 203 Q HA 0.723 5.062 4.340 -0.001 0.000 0.265 203 Q C -1.157 174.927 176.000 0.139 0.000 0.985 203 Q CA -0.331 55.511 55.803 0.064 0.000 0.849 203 Q CB 1.931 30.707 28.738 0.064 0.000 1.274 203 Q HN 0.423 nan 8.270 nan 0.000 0.449 204 S N 2.768 118.548 115.700 0.134 0.000 2.562 204 S HA 0.235 4.705 4.470 -0.001 0.000 0.281 204 S C 0.007 174.737 174.600 0.216 0.000 1.333 204 S CA -0.205 58.115 58.200 0.201 0.000 1.052 204 S CB 0.422 63.707 63.200 0.143 0.000 0.884 204 S HN 0.412 nan 8.310 nan 0.000 0.506 205 I N 3.257 123.988 120.570 0.267 0.000 2.389 205 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 205 I C 0.484 176.743 176.117 0.236 0.000 0.999 205 I CA -0.178 61.227 61.300 0.175 0.000 1.129 205 I CB 0.976 38.965 38.000 -0.018 0.000 1.288 205 I HN 0.572 nan 8.210 nan 0.000 0.444 209 N N 3.792 122.311 118.700 -0.301 0.000 2.569 209 N HA 0.548 5.288 4.740 -0.001 0.000 0.254 209 N C -1.094 174.284 175.510 -0.220 0.000 1.004 209 N CA -0.494 52.441 53.050 -0.191 0.000 0.904 209 N CB 1.860 40.274 38.487 -0.122 0.000 1.165 209 N HN 0.432 nan 8.380 nan 0.000 0.513 210 V N 1.509 121.305 119.914 -0.196 0.000 2.334 210 V HA 0.690 4.809 4.120 -0.001 0.000 0.281 210 V C -0.104 175.901 176.094 -0.148 0.000 1.016 210 V CA -0.776 61.404 62.300 -0.200 0.000 0.832 210 V CB 1.031 32.720 31.823 -0.223 0.000 0.999 210 V HN 0.707 nan 8.190 nan 0.000 0.439 211 A N 3.684 126.424 122.820 -0.134 0.000 2.271 211 A HA 0.539 4.858 4.320 -0.001 0.000 0.317 211 A C -0.265 177.269 177.584 -0.082 0.000 1.245 211 A CA -0.468 51.512 52.037 -0.094 0.000 0.857 211 A CB 0.256 19.203 19.000 -0.088 0.000 1.175 211 A HN 0.968 nan 8.150 nan 0.000 0.512 212 H N 5.261 124.227 119.070 -0.173 0.000 2.700 212 H HA 0.245 4.800 4.556 -0.001 0.000 0.269 212 H C -1.992 173.258 175.328 -0.129 0.000 1.222 212 H CA -2.014 53.916 56.048 -0.196 0.000 1.254 212 H CB 1.023 30.668 29.762 -0.196 0.000 1.413 212 H HN 0.399 nan 8.280 nan 0.000 0.507 213 P HA -0.265 nan 4.420 nan 0.000 0.216 213 P C 1.316 178.427 177.300 -0.315 0.000 1.167 213 P CA 2.277 65.232 63.100 -0.242 0.000 0.933 213 P CB -0.068 31.510 31.700 -0.203 0.000 0.793 214 A N -1.011 121.497 122.820 -0.520 0.000 2.310 214 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 214 A C 1.435 178.838 177.584 -0.302 0.000 1.197 214 A CA 2.033 53.790 52.037 -0.467 0.000 0.690 214 A CB -1.270 17.374 19.000 -0.594 0.000 0.779 214 A HN 0.409 nan 8.150 nan 0.000 0.496 215 S N -4.259 111.320 115.700 -0.201 0.000 2.857 215 S HA 0.228 4.698 4.470 -0.001 0.000 0.238 215 S C 0.321 174.924 174.600 0.004 0.000 0.875 215 S CA 0.693 58.891 58.200 -0.003 0.000 1.368 215 S CB -0.928 62.380 63.200 0.179 0.000 1.238 215 S HN 0.881 nan 8.310 nan 0.000 0.635 216 S N 1.061 116.734 115.700 -0.044 0.000 3.550 216 S HA -0.129 4.341 4.470 -0.001 0.000 0.372 216 S C 0.037 174.632 174.600 -0.009 0.000 0.966 216 S CA 1.170 59.350 58.200 -0.032 0.000 1.229 216 S CB -1.851 61.334 63.200 -0.026 0.000 0.917 216 S HN 0.809 nan 8.310 nan 0.000 0.496 217 T N 1.914 116.472 114.554 0.005 0.000 2.797 217 T HA 0.552 4.902 4.350 -0.001 0.000 0.279 217 T C -0.152 174.541 174.700 -0.011 0.000 0.991 217 T CA -0.450 61.659 62.100 0.015 0.000 0.979 217 T CB 1.179 70.088 68.868 0.067 0.000 0.943 217 T HN 0.238 nan 8.240 nan 0.000 0.444 218 K N 2.572 122.956 120.400 -0.027 0.000 2.565 218 K HA 0.636 4.955 4.320 -0.001 0.000 0.249 218 K C -1.488 175.083 176.600 -0.047 0.000 0.958 218 K CA -0.687 55.574 56.287 -0.044 0.000 0.806 218 K CB 1.987 34.464 32.500 -0.039 0.000 1.194 218 K HN 0.348 nan 8.250 nan 0.000 0.434 219 V N 1.082 120.955 119.914 -0.067 0.000 2.656 219 V HA 0.423 4.543 4.120 -0.001 0.000 0.307 219 V C -0.834 175.218 176.094 -0.069 0.000 1.051 219 V CA -1.043 61.219 62.300 -0.063 0.000 0.893 219 V CB 2.096 33.871 31.823 -0.079 0.000 0.999 219 V HN 0.675 nan 8.190 nan 0.000 0.426 220 D N 3.566 123.941 120.400 -0.042 0.000 2.381 220 D HA 0.415 5.055 4.640 -0.001 0.000 0.235 220 D C -0.663 175.633 176.300 -0.008 0.000 1.068 220 D CA -0.494 53.488 54.000 -0.030 0.000 0.832 220 D CB 2.187 42.983 40.800 -0.008 0.000 1.101 220 D HN 0.327 nan 8.370 nan 0.000 0.515 221 K N 2.148 122.544 120.400 -0.007 0.000 2.450 221 K HA 0.210 4.529 4.320 -0.001 0.000 0.257 221 K C -0.075 176.573 176.600 0.080 0.000 0.953 221 K CA -0.757 55.551 56.287 0.036 0.000 0.844 221 K CB 2.441 34.961 32.500 0.033 0.000 1.103 221 K HN 0.151 nan 8.250 nan 0.000 0.429 222 K N 4.689 125.149 120.400 0.100 0.000 2.297 222 K HA 0.203 4.522 4.320 -0.001 0.000 0.286 222 K C 0.388 177.090 176.600 0.170 0.000 1.053 222 K CA -0.411 55.960 56.287 0.140 0.000 0.940 222 K CB 0.501 33.072 32.500 0.120 0.000 1.019 222 K HN 0.428 nan 8.250 nan 0.000 0.475 227 P HA -0.080 nan 4.420 nan 0.000 0.221 227 P C 0.391 177.801 177.300 0.185 0.000 1.150 227 P CA 1.221 64.539 63.100 0.364 0.000 0.800 227 P CB 0.476 32.266 31.700 0.151 0.000 0.787 228 R N 0.000 120.574 120.500 0.124 0.000 2.786 228 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 228 R CA 0.000 nan 56.100 nan 0.000 0.921 228 R CB 0.000 nan 30.300 nan 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535