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 3hg0_1_A DATA FIRST_RESID 33 DATA SEQUENCE GNVVHKTGDE TIAGKKTFTG NVEVNGSLTL PTKSWSGELG GGIILSLRKK DATA SEQUENCE GTTVEYSIGG EISSSILANS NLVNRSVPNE FCPRNRCSLV GHMVGGWNAF DATA SEQUENCE HIDIPSSGVC QWFGPTASSG TPRGTGTYPI DHHHHHH 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 33 G C 0.000 174.944 174.900 0.073 0.000 0.946 33 G CA 0.000 45.150 45.100 0.083 0.000 0.502 34 N N 0.604 119.331 118.700 0.044 0.000 2.599 34 N HA 0.458 5.198 4.740 -0.000 0.000 0.309 34 N C -0.411 175.090 175.510 -0.016 0.000 1.743 34 N CA 0.178 53.241 53.050 0.022 0.000 0.918 34 N CB 1.370 39.863 38.487 0.010 0.000 1.339 34 N HN 0.626 nan 8.380 nan 0.000 0.493 35 V N -2.176 117.709 119.914 -0.049 0.000 3.019 35 V HA 0.729 4.849 4.120 -0.000 0.000 0.317 35 V C -0.249 175.668 176.094 -0.296 0.000 1.094 35 V CA -0.749 61.443 62.300 -0.180 0.000 1.000 35 V CB 1.749 33.419 31.823 -0.256 0.000 1.060 35 V HN -0.183 nan 8.190 nan 0.000 0.443 36 V N 3.661 123.404 119.914 -0.285 0.000 2.427 36 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 36 V C -0.016 175.883 176.094 -0.324 0.000 1.034 36 V CA -0.317 61.870 62.300 -0.188 0.000 0.893 36 V CB 0.819 32.611 31.823 -0.053 0.000 0.982 36 V HN 1.038 nan 8.190 nan 0.000 0.452 37 H N 3.243 122.325 119.070 0.020 0.000 2.676 37 H HA 0.459 5.015 4.556 -0.000 0.000 0.352 37 H C -0.082 175.258 175.328 0.020 0.000 1.193 37 H CA -0.921 55.138 56.048 0.018 0.000 1.243 37 H CB 2.019 31.789 29.762 0.013 0.000 1.751 37 H HN 0.473 nan 8.280 nan 0.000 0.567 38 K N 0.749 121.242 120.400 0.156 0.000 2.444 38 K HA 0.072 4.391 4.320 -0.000 0.000 0.193 38 K C 0.294 176.937 176.600 0.073 0.000 1.024 38 K CA 0.268 56.607 56.287 0.087 0.000 1.077 38 K CB 0.272 32.810 32.500 0.064 0.000 0.833 38 K HN 0.596 nan 8.250 nan 0.000 0.517 39 T N -2.820 111.786 114.554 0.087 0.000 2.883 39 T HA 0.650 4.999 4.350 -0.000 0.000 0.296 39 T C 0.066 174.793 174.700 0.044 0.000 1.117 39 T CA -0.406 61.722 62.100 0.046 0.000 1.006 39 T CB 2.416 71.295 68.868 0.018 0.000 1.191 39 T HN 0.202 nan 8.240 nan 0.000 0.508 40 G N 1.155 109.968 108.800 0.022 0.000 2.785 40 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 40 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 40 G C -1.221 173.698 174.900 0.030 0.000 1.155 40 G CA -0.863 44.246 45.100 0.015 0.000 0.760 40 G HN 0.951 nan 8.290 nan 0.000 0.624 41 D N 1.771 122.184 120.400 0.021 0.000 2.383 41 D HA 0.491 5.131 4.640 -0.000 0.000 0.252 41 D C 0.781 177.101 176.300 0.035 0.000 1.166 41 D CA 0.797 54.812 54.000 0.025 0.000 0.879 41 D CB 0.962 41.772 40.800 0.017 0.000 1.164 41 D HN 0.559 nan 8.370 nan 0.000 0.462 42 E N 0.405 120.631 120.200 0.043 0.000 2.383 42 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 42 E C -0.965 175.661 176.600 0.044 0.000 0.918 42 E CA -0.858 55.574 56.400 0.053 0.000 0.764 42 E CB 2.037 31.785 29.700 0.081 0.000 1.252 42 E HN 0.181 nan 8.360 nan 0.000 0.449 43 T N 1.961 116.540 114.554 0.041 0.000 2.807 43 T HA 0.550 4.899 4.350 -0.000 0.000 0.279 43 T C -0.272 174.449 174.700 0.035 0.000 0.993 43 T CA -0.514 61.607 62.100 0.035 0.000 0.970 43 T CB 0.474 69.359 68.868 0.028 0.000 0.950 43 T HN 0.256 nan 8.240 nan 0.000 0.441 44 I N 2.529 123.120 120.570 0.034 0.000 2.448 44 I HA 0.557 4.727 4.170 -0.000 0.000 0.281 44 I C 0.399 176.531 176.117 0.026 0.000 1.027 44 I CA -1.038 60.281 61.300 0.031 0.000 1.111 44 I CB 1.235 39.261 38.000 0.044 0.000 1.236 44 I HN 0.650 nan 8.210 nan 0.000 0.452 45 A N 4.509 127.339 122.820 0.017 0.000 2.246 45 A HA 0.941 5.261 4.320 -0.000 0.000 0.291 45 A C 0.517 178.104 177.584 0.005 0.000 1.103 45 A CA 0.186 52.231 52.037 0.012 0.000 0.844 45 A CB 0.680 19.686 19.000 0.009 0.000 1.136 45 A HN 1.147 nan 8.150 nan 0.000 0.500 46 G N -0.284 108.517 108.800 0.002 0.000 2.650 46 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.686 46 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.686 46 G C -0.558 174.338 174.900 -0.006 0.000 1.205 46 G CA -0.343 44.752 45.100 -0.007 0.000 0.781 46 G HN 0.767 nan 8.290 nan 0.000 0.648 47 K N 1.166 121.558 120.400 -0.014 0.000 2.310 47 K HA 0.225 4.545 4.320 -0.000 0.000 0.290 47 K C -0.095 176.480 176.600 -0.041 0.000 1.077 47 K CA -0.301 55.978 56.287 -0.012 0.000 0.922 47 K CB 0.306 32.799 32.500 -0.011 0.000 1.057 47 K HN 0.354 nan 8.250 nan 0.000 0.479 48 K N 2.829 123.205 120.400 -0.039 0.000 2.213 48 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 48 K C -0.421 176.089 176.600 -0.150 0.000 1.002 48 K CA -0.533 55.665 56.287 -0.149 0.000 0.868 48 K CB 1.773 34.171 32.500 -0.170 0.000 1.093 48 K HN 0.362 nan 8.250 nan 0.000 0.454 49 T N 3.536 117.941 114.554 -0.248 0.000 2.772 49 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 49 T C -0.482 174.060 174.700 -0.265 0.000 0.994 49 T CA -0.478 61.543 62.100 -0.132 0.000 0.951 49 T CB 0.011 68.837 68.868 -0.069 0.000 0.933 49 T HN 0.175 nan 8.240 nan 0.000 0.447 50 F N 2.611 122.558 119.950 -0.004 0.000 2.371 50 F HA 0.272 4.799 4.527 -0.000 0.000 0.363 50 F C 2.007 177.804 175.800 -0.004 0.000 1.122 50 F CA -0.959 57.038 58.000 -0.004 0.000 1.129 50 F CB 1.083 40.081 39.000 -0.004 0.000 1.173 50 F HN 0.611 nan 8.300 nan 0.000 0.489 51 T N -0.815 113.804 114.554 0.108 0.000 3.067 51 T HA 0.219 4.569 4.350 -0.000 0.000 0.261 51 T C 1.069 175.816 174.700 0.078 0.000 1.110 51 T CA 0.473 62.614 62.100 0.068 0.000 1.113 51 T CB -0.221 68.662 68.868 0.025 0.000 0.917 51 T HN 0.588 nan 8.240 nan 0.000 0.499 52 G N 1.152 110.020 108.800 0.113 0.000 2.736 52 G HA2 0.541 4.500 3.960 -0.000 0.000 0.229 52 G HA3 0.541 4.500 3.960 -0.000 0.000 0.229 52 G C -0.765 174.177 174.900 0.071 0.000 1.380 52 G CA -0.985 44.164 45.100 0.082 0.000 1.040 52 G HN 0.298 nan 8.290 nan 0.000 0.568 53 N N -0.690 118.034 118.700 0.040 0.000 2.473 53 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 53 N C -0.886 174.610 175.510 -0.024 0.000 1.083 53 N CA -0.248 52.806 53.050 0.006 0.000 0.951 53 N CB 2.164 40.651 38.487 -0.001 0.000 1.164 53 N HN 0.128 nan 8.380 nan 0.000 0.480 54 V N 1.507 121.374 119.914 -0.078 0.000 2.487 54 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 54 V C -0.192 175.830 176.094 -0.120 0.000 1.028 54 V CA -0.708 61.496 62.300 -0.160 0.000 0.860 54 V CB 1.759 33.379 31.823 -0.338 0.000 0.991 54 V HN 0.572 nan 8.190 nan 0.000 0.427 55 E N 3.215 123.354 120.200 -0.102 0.000 2.212 55 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 55 E C -1.514 175.040 176.600 -0.077 0.000 0.902 55 E CA -0.787 55.569 56.400 -0.073 0.000 0.779 55 E CB 2.897 32.570 29.700 -0.046 0.000 1.172 55 E HN 0.392 nan 8.360 nan 0.000 0.409 56 V N 3.348 123.224 119.914 -0.064 0.000 2.380 56 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 56 V C 0.084 176.157 176.094 -0.036 0.000 1.015 56 V CA -0.732 61.535 62.300 -0.054 0.000 0.834 56 V CB 1.174 32.961 31.823 -0.060 0.000 1.009 56 V HN 0.616 nan 8.190 nan 0.000 0.428 57 N N 3.043 121.726 118.700 -0.027 0.000 2.415 57 N HA 0.065 4.805 4.740 -0.000 0.000 0.176 57 N C 1.171 176.672 175.510 -0.015 0.000 1.042 57 N CA 0.858 53.896 53.050 -0.019 0.000 0.902 57 N CB 0.495 38.974 38.487 -0.015 0.000 0.986 57 N HN 0.749 nan 8.380 nan 0.000 0.447 58 G N 0.041 108.832 108.800 -0.015 0.000 2.714 58 G HA2 0.319 4.279 3.960 -0.000 0.000 0.197 58 G HA3 0.319 4.279 3.960 -0.000 0.000 0.197 58 G C -0.109 174.784 174.900 -0.013 0.000 1.449 58 G CA -0.186 44.907 45.100 -0.011 0.000 1.065 58 G HN 0.258 nan 8.290 nan 0.000 0.575 59 S N -1.272 114.422 115.700 -0.010 0.000 2.632 59 S HA 0.590 5.059 4.470 -0.000 0.000 0.271 59 S C -0.710 173.883 174.600 -0.013 0.000 1.260 59 S CA -0.543 57.651 58.200 -0.009 0.000 1.010 59 S CB 1.650 64.847 63.200 -0.005 0.000 0.965 59 S HN 0.671 nan 8.310 nan 0.000 0.534 60 L N 1.568 122.784 121.223 -0.013 0.000 2.349 60 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 60 L C -0.756 176.110 176.870 -0.007 0.000 0.996 60 L CA 0.050 54.881 54.840 -0.015 0.000 0.825 60 L CB 1.743 43.788 42.059 -0.023 0.000 1.243 60 L HN 0.902 nan 8.230 nan 0.000 0.412 61 T N 6.356 120.909 114.554 -0.003 0.000 2.786 61 T HA 0.659 5.008 4.350 -0.000 0.000 0.283 61 T C -0.336 174.367 174.700 0.005 0.000 0.992 61 T CA -0.309 61.793 62.100 0.003 0.000 0.954 61 T CB 0.729 69.601 68.868 0.006 0.000 0.934 61 T HN 0.431 nan 8.240 nan 0.000 0.440 62 L N 3.537 124.765 121.223 0.007 0.000 2.303 62 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 62 L C -2.255 174.623 176.870 0.013 0.000 1.011 62 L CA -2.848 51.998 54.840 0.009 0.000 0.818 62 L CB 0.930 42.993 42.059 0.007 0.000 1.326 62 L HN 0.330 nan 8.230 nan 0.000 0.435 63 P HA 0.144 nan 4.420 nan 0.000 0.268 63 P C -0.719 176.592 177.300 0.018 0.000 1.205 63 P CA -0.091 63.017 63.100 0.013 0.000 0.771 63 P CB 0.679 32.383 31.700 0.006 0.000 0.858 64 T N -0.402 114.170 114.554 0.031 0.000 2.916 64 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 64 T C -0.915 173.827 174.700 0.070 0.000 1.064 64 T CA -0.955 61.175 62.100 0.051 0.000 1.011 64 T CB 2.060 70.965 68.868 0.061 0.000 1.152 64 T HN 0.298 nan 8.240 nan 0.000 0.510 65 K N 0.568 121.041 120.400 0.121 0.000 2.543 65 K HA 0.594 4.914 4.320 -0.000 0.000 0.255 65 K C -1.400 175.435 176.600 0.392 0.000 0.934 65 K CA -0.577 55.825 56.287 0.190 0.000 0.810 65 K CB 2.442 34.985 32.500 0.071 0.000 1.315 65 K HN 0.764 nan 8.250 nan 0.000 0.433 66 S N 1.408 117.341 115.700 0.387 0.000 2.638 66 S HA 0.694 5.164 4.470 -0.000 0.000 0.302 66 S C -1.760 173.071 174.600 0.385 0.000 1.096 66 S CA -0.687 57.710 58.200 0.328 0.000 0.953 66 S CB 1.476 64.776 63.200 0.167 0.000 1.107 66 S HN 0.636 nan 8.310 nan 0.000 0.503 67 W N 0.671 121.921 121.300 -0.085 0.000 3.419 67 W HA 0.600 5.260 4.660 -0.000 0.000 0.298 67 W C -1.501 174.924 176.519 -0.157 0.000 1.260 67 W CA -0.155 57.107 57.345 -0.138 0.000 1.199 67 W CB 1.100 30.361 29.460 -0.333 0.000 1.349 67 W HN 0.565 nan 8.180 nan 0.000 0.557 68 S N 2.680 117.679 115.700 -1.167 0.000 2.543 68 S HA 0.850 5.319 4.470 -0.000 0.000 0.271 68 S C -0.739 172.940 174.600 -1.535 0.000 1.148 68 S CA 0.099 57.650 58.200 -1.082 0.000 0.914 68 S CB 1.089 63.998 63.200 -0.486 0.000 1.096 68 S HN 1.312 nan 8.310 nan 0.000 0.471 69 G N 1.714 109.763 108.800 -1.253 0.000 2.576 69 G HA2 0.447 4.407 3.960 -0.000 0.000 0.290 69 G HA3 0.447 4.407 3.960 -0.000 0.000 0.290 69 G C -1.804 172.963 174.900 -0.222 0.000 1.442 69 G CA -0.682 44.032 45.100 -0.643 0.000 0.792 69 G HN 0.663 nan 8.290 nan 0.000 0.491 70 E N 0.669 120.812 120.200 -0.096 0.000 2.003 70 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 70 E C 1.167 177.793 176.600 0.043 0.000 1.132 70 E CA -0.466 55.919 56.400 -0.026 0.000 0.888 70 E CB 0.287 29.963 29.700 -0.040 0.000 1.056 70 E HN 0.384 nan 8.360 nan 0.000 0.399 71 L N 3.714 124.985 121.223 0.080 0.000 2.079 71 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 71 L C 1.229 178.120 176.870 0.035 0.000 1.081 71 L CA 1.138 56.038 54.840 0.100 0.000 0.752 71 L CB -0.548 41.575 42.059 0.107 0.000 0.896 71 L HN 0.740 nan 8.230 nan 0.000 0.433 72 G N -3.267 105.526 108.800 -0.012 0.000 2.352 72 G HA2 0.348 4.308 3.960 -0.000 0.000 0.303 72 G HA3 0.348 4.308 3.960 -0.000 0.000 0.303 72 G C 0.237 175.068 174.900 -0.115 0.000 1.593 72 G CA -0.443 44.623 45.100 -0.056 0.000 0.963 72 G HN 0.276 nan 8.290 nan 0.000 0.685 73 G N -0.897 107.823 108.800 -0.134 0.000 2.168 73 G HA2 0.317 4.277 3.960 -0.000 0.000 0.257 73 G HA3 0.317 4.277 3.960 -0.000 0.000 0.257 73 G C 2.067 176.860 174.900 -0.179 0.000 0.997 73 G CA 1.438 46.425 45.100 -0.189 0.000 0.708 73 G HN 2.994 nan 8.290 nan 0.000 0.520 74 G N -1.290 107.435 108.800 -0.124 0.000 2.175 74 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 74 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 74 G C 0.417 175.263 174.900 -0.091 0.000 0.982 74 G CA 0.222 45.260 45.100 -0.103 0.000 0.641 74 G HN 1.344 nan 8.290 nan 0.000 0.527 75 I N 2.021 122.532 120.570 -0.099 0.000 2.436 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 75 I C 0.697 176.814 176.117 -0.000 0.000 1.083 75 I CA -0.093 61.176 61.300 -0.052 0.000 1.372 75 I CB 0.490 38.456 38.000 -0.057 0.000 1.408 75 I HN 0.027 nan 8.210 nan 0.000 0.516 76 I N 7.050 127.630 120.570 0.017 0.000 2.385 76 I HA 0.277 4.447 4.170 -0.000 0.000 0.294 76 I C -0.389 175.770 176.117 0.070 0.000 0.988 76 I CA -0.650 60.657 61.300 0.012 0.000 1.265 76 I CB 1.657 39.641 38.000 -0.027 0.000 1.388 76 I HN 0.387 nan 8.210 nan 0.000 0.480 77 L N 5.758 127.030 121.223 0.082 0.000 2.313 77 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 77 L C -0.534 176.402 176.870 0.110 0.000 1.013 77 L CA 0.266 55.208 54.840 0.171 0.000 0.816 77 L CB 1.603 43.829 42.059 0.277 0.000 1.236 77 L HN 0.501 nan 8.230 nan 0.000 0.419 78 S N 5.870 121.646 115.700 0.128 0.000 2.478 78 S HA 0.766 5.236 4.470 -0.000 0.000 0.312 78 S C -0.719 173.964 174.600 0.137 0.000 1.094 78 S CA -0.537 57.702 58.200 0.064 0.000 1.081 78 S CB 1.082 64.295 63.200 0.023 0.000 1.007 78 S HN 0.510 nan 8.310 nan 0.000 0.475 79 L N 2.825 124.105 121.223 0.094 0.000 2.381 79 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 79 L C -0.161 176.739 176.870 0.049 0.000 0.997 79 L CA -0.725 54.146 54.840 0.051 0.000 0.818 79 L CB 2.106 44.052 42.059 -0.189 0.000 1.310 79 L HN 0.481 nan 8.230 nan 0.000 0.416 80 R N 2.409 122.984 120.500 0.124 0.000 2.515 80 R HA 0.361 4.701 4.340 -0.000 0.000 0.291 80 R C -1.299 175.136 176.300 0.225 0.000 1.046 80 R CA -0.747 55.471 56.100 0.197 0.000 0.914 80 R CB 2.161 32.530 30.300 0.114 0.000 1.191 80 R HN 0.580 nan 8.270 nan 0.000 0.435 81 K N 3.317 123.920 120.400 0.338 0.000 2.185 81 K HA 0.297 4.617 4.320 -0.000 0.000 0.269 81 K C -1.116 175.532 176.600 0.080 0.000 0.987 81 K CA -0.515 55.885 56.287 0.189 0.000 0.865 81 K CB 1.174 33.743 32.500 0.114 0.000 1.090 81 K HN 0.368 nan 8.250 nan 0.000 0.450 82 K N 3.563 123.985 120.400 0.037 0.000 2.640 82 K HA 0.267 4.586 4.320 -0.000 0.000 0.245 82 K C -0.312 176.292 176.600 0.006 0.000 0.962 82 K CA 0.090 56.388 56.287 0.019 0.000 0.896 82 K CB 1.264 33.775 32.500 0.019 0.000 1.147 82 K HN 0.974 nan 8.250 nan 0.000 0.445 83 G N 1.782 110.582 108.800 0.000 0.000 2.556 83 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.283 83 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.283 83 G C 0.561 175.459 174.900 -0.002 0.000 1.177 83 G CA 0.541 45.641 45.100 0.000 0.000 0.978 83 G HN 0.587 nan 8.290 nan 0.000 0.554 84 T N -1.720 112.839 114.554 0.009 0.000 3.144 84 T HA 0.486 4.836 4.350 -0.000 0.000 0.249 84 T C 0.797 175.508 174.700 0.017 0.000 1.089 84 T CA 1.403 63.515 62.100 0.020 0.000 0.989 84 T CB 0.153 69.046 68.868 0.042 0.000 0.992 84 T HN 0.754 nan 8.240 nan 0.000 0.540 85 T N 2.047 116.601 114.554 -0.002 0.000 2.859 85 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 85 T C -0.639 174.019 174.700 -0.071 0.000 1.005 85 T CA -0.530 61.553 62.100 -0.027 0.000 1.025 85 T CB 1.975 70.836 68.868 -0.011 0.000 0.977 85 T HN 0.052 nan 8.240 nan 0.000 0.458 86 V N 3.147 122.938 119.914 -0.204 0.000 2.487 86 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 86 V C -0.071 175.917 176.094 -0.177 0.000 1.028 86 V CA -0.919 61.238 62.300 -0.239 0.000 0.860 86 V CB 1.671 33.134 31.823 -0.600 0.000 0.991 86 V HN 0.851 nan 8.190 nan 0.000 0.427 87 E N 4.133 124.308 120.200 -0.042 0.000 2.227 87 E HA 0.507 4.857 4.350 -0.000 0.000 0.282 87 E C -1.268 175.361 176.600 0.048 0.000 1.015 87 E CA -0.348 56.029 56.400 -0.038 0.000 0.823 87 E CB 1.312 30.994 29.700 -0.030 0.000 1.081 87 E HN 0.729 nan 8.360 nan 0.000 0.396 88 Y N -0.329 120.012 120.300 0.069 0.000 2.570 88 Y HA 0.732 5.282 4.550 -0.000 0.000 0.345 88 Y C -0.563 175.405 175.900 0.115 0.000 1.014 88 Y CA -1.223 56.954 58.100 0.128 0.000 1.063 88 Y CB 1.840 40.451 38.460 0.251 0.000 1.272 88 Y HN 0.314 nan 8.280 nan 0.000 0.477 89 S N 2.617 118.514 115.700 0.330 0.000 2.668 89 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 89 S C -1.362 173.418 174.600 0.300 0.000 1.170 89 S CA -0.605 57.738 58.200 0.239 0.000 0.994 89 S CB 0.397 63.656 63.200 0.098 0.000 1.051 89 S HN 0.698 nan 8.310 nan 0.000 0.484 90 I N 4.232 125.007 120.570 0.341 0.000 2.428 90 I HA 0.632 4.801 4.170 -0.000 0.000 0.289 90 I C 1.073 177.320 176.117 0.217 0.000 1.019 90 I CA 0.105 61.586 61.300 0.302 0.000 1.351 90 I CB 1.390 39.630 38.000 0.401 0.000 1.412 90 I HN 0.766 nan 8.210 nan 0.000 0.513 91 G N 2.547 111.443 108.800 0.160 0.000 2.870 91 G HA2 0.746 4.706 3.960 -0.000 0.000 0.299 91 G HA3 0.746 4.706 3.960 -0.000 0.000 0.299 91 G C -0.483 174.457 174.900 0.067 0.000 1.324 91 G CA -0.272 44.891 45.100 0.105 0.000 0.808 91 G HN 1.041 nan 8.290 nan 0.000 0.535 92 G N -0.792 108.028 108.800 0.032 0.000 2.512 92 G HA2 0.412 4.372 3.960 -0.000 0.000 0.210 92 G HA3 0.412 4.372 3.960 -0.000 0.000 0.210 92 G C -0.685 174.209 174.900 -0.010 0.000 1.295 92 G CA 0.704 45.804 45.100 -0.000 0.000 0.934 92 G HN 1.591 nan 8.290 nan 0.000 0.554 93 E N -0.971 119.204 120.200 -0.042 0.000 2.406 93 E HA 0.522 4.872 4.350 -0.000 0.000 0.297 93 E C -0.176 176.366 176.600 -0.097 0.000 0.917 93 E CA -0.639 55.727 56.400 -0.056 0.000 0.795 93 E CB 0.761 30.435 29.700 -0.044 0.000 1.285 93 E HN 0.772 nan 8.360 nan 0.000 0.400 94 I N 3.481 123.971 120.570 -0.133 0.000 2.662 94 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 94 I C 0.762 176.793 176.117 -0.144 0.000 1.161 94 I CA 0.559 61.744 61.300 -0.191 0.000 1.415 94 I CB 0.762 38.598 38.000 -0.274 0.000 1.385 94 I HN 0.524 nan 8.210 nan 0.000 0.552 95 S N 2.760 118.375 115.700 -0.141 0.000 2.632 95 S HA 0.145 4.615 4.470 -0.000 0.000 0.237 95 S C 0.202 174.738 174.600 -0.108 0.000 1.037 95 S CA -0.104 58.032 58.200 -0.106 0.000 1.009 95 S CB 0.333 63.480 63.200 -0.088 0.000 0.974 95 S HN 0.857 nan 8.310 nan 0.000 0.544 96 S N 0.018 115.635 115.700 -0.138 0.000 2.656 96 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 96 S C -0.860 173.642 174.600 -0.163 0.000 1.168 96 S CA -0.705 57.419 58.200 -0.128 0.000 0.817 96 S CB 1.299 64.432 63.200 -0.112 0.000 1.146 96 S HN -0.019 nan 8.310 nan 0.000 0.475 97 S N 0.811 116.428 115.700 -0.139 0.000 2.510 97 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 97 S C -0.268 174.214 174.600 -0.197 0.000 1.284 97 S CA -0.355 57.754 58.200 -0.152 0.000 1.059 97 S CB -0.601 62.536 63.200 -0.105 0.000 0.901 97 S HN 0.531 nan 8.310 nan 0.000 0.491 98 I N 3.744 124.148 120.570 -0.276 0.000 2.389 98 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 98 I C -0.177 175.794 176.117 -0.243 0.000 0.999 98 I CA -0.529 60.558 61.300 -0.354 0.000 1.129 98 I CB 1.118 38.686 38.000 -0.720 0.000 1.288 98 I HN 0.368 nan 8.210 nan 0.000 0.444 99 L N 4.879 126.022 121.223 -0.134 0.000 2.436 99 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 99 L C 0.960 177.858 176.870 0.047 0.000 1.168 99 L CA -0.417 54.398 54.840 -0.042 0.000 0.815 99 L CB 1.015 43.053 42.059 -0.034 0.000 1.109 99 L HN 0.695 nan 8.230 nan 0.000 0.462 100 A N 2.615 125.490 122.820 0.092 0.000 2.565 100 A HA -0.010 4.310 4.320 -0.000 0.000 0.237 100 A C 0.829 178.452 177.584 0.064 0.000 1.053 100 A CA 0.031 52.155 52.037 0.146 0.000 0.755 100 A CB -0.277 18.782 19.000 0.098 0.000 0.980 100 A HN 0.961 nan 8.150 nan 0.000 0.506 101 N N -0.637 118.056 118.700 -0.010 0.000 2.741 101 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 101 N C 0.164 175.493 175.510 -0.301 0.000 1.115 101 N CA 1.412 54.299 53.050 -0.272 0.000 0.724 101 N CB -1.969 36.497 38.487 -0.036 0.000 1.090 101 N HN 1.157 nan 8.380 nan 0.000 0.558 102 S N -0.815 114.798 115.700 -0.144 0.000 2.646 102 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 102 S C 0.241 174.764 174.600 -0.129 0.000 1.222 102 S CA -0.865 57.269 58.200 -0.110 0.000 1.014 102 S CB 1.896 65.059 63.200 -0.061 0.000 0.991 102 S HN 0.119 nan 8.310 nan 0.000 0.533 103 N N 0.970 119.615 118.700 -0.093 0.000 2.530 103 N HA 0.304 5.044 4.740 -0.000 0.000 0.273 103 N C -0.855 174.627 175.510 -0.046 0.000 1.173 103 N CA -0.224 52.788 53.050 -0.064 0.000 0.967 103 N CB 0.440 38.903 38.487 -0.041 0.000 1.109 103 N HN 0.595 nan 8.380 nan 0.000 0.453 104 L N 1.782 122.992 121.223 -0.022 0.000 2.261 104 L HA 0.237 4.577 4.340 -0.000 0.000 0.289 104 L C 1.171 178.038 176.870 -0.006 0.000 1.059 104 L CA -0.548 54.280 54.840 -0.020 0.000 0.816 104 L CB 0.787 42.850 42.059 0.007 0.000 1.191 104 L HN 0.388 nan 8.230 nan 0.000 0.431 105 V N -0.760 119.144 119.914 -0.016 0.000 3.214 105 V HA 0.126 4.246 4.120 -0.000 0.000 0.330 105 V C 1.254 177.352 176.094 0.005 0.000 1.403 105 V CA -0.038 62.260 62.300 -0.003 0.000 1.143 105 V CB -0.049 31.767 31.823 -0.012 0.000 1.098 105 V HN 0.893 nan 8.190 nan 0.000 0.463 106 N N 1.503 120.206 118.700 0.006 0.000 2.188 106 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 106 N C 0.588 176.127 175.510 0.048 0.000 1.018 106 N CA 0.708 53.767 53.050 0.015 0.000 0.858 106 N CB 0.297 38.784 38.487 0.000 0.000 0.989 106 N HN 0.466 nan 8.380 nan 0.000 0.426 107 R N -0.065 120.483 120.500 0.080 0.000 2.535 107 R HA 0.322 4.662 4.340 -0.000 0.000 0.274 107 R C -1.535 174.856 176.300 0.152 0.000 1.090 107 R CA -0.435 55.752 56.100 0.145 0.000 0.930 107 R CB 1.767 32.191 30.300 0.205 0.000 1.223 107 R HN -0.116 nan 8.270 nan 0.000 0.441 108 S N 1.099 116.866 115.700 0.111 0.000 2.672 108 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 108 S C -0.510 174.033 174.600 -0.095 0.000 1.207 108 S CA -0.703 57.514 58.200 0.029 0.000 1.002 108 S CB 1.471 64.668 63.200 -0.004 0.000 0.998 108 S HN 0.321 nan 8.310 nan 0.000 0.542 109 V N 3.841 123.614 119.914 -0.236 0.000 2.530 109 V HA 0.227 4.346 4.120 -0.000 0.000 0.282 109 V C -2.119 173.710 176.094 -0.442 0.000 1.048 109 V CA -1.606 60.320 62.300 -0.623 0.000 0.997 109 V CB 0.486 32.093 31.823 -0.360 0.000 0.987 109 V HN 0.664 nan 8.190 nan 0.000 0.477 110 P HA 0.138 nan 4.420 nan 0.000 0.269 110 P C 0.711 177.968 177.300 -0.072 0.000 1.215 110 P CA 0.119 63.087 63.100 -0.221 0.000 0.780 110 P CB 0.418 32.022 31.700 -0.159 0.000 0.898 111 N N 1.471 120.138 118.700 -0.055 0.000 2.137 111 N HA -0.228 4.511 4.740 -0.000 0.000 0.190 111 N C 1.424 176.902 175.510 -0.053 0.000 1.017 111 N CA 0.831 53.856 53.050 -0.041 0.000 0.859 111 N CB -0.116 38.347 38.487 -0.041 0.000 1.002 111 N HN 0.616 nan 8.380 nan 0.000 0.428 112 E N 0.597 120.725 120.200 -0.119 0.000 2.338 112 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 112 E C 0.713 177.105 176.600 -0.347 0.000 1.007 112 E CA 1.031 57.282 56.400 -0.248 0.000 0.849 112 E CB -0.372 29.123 29.700 -0.340 0.000 0.774 112 E HN 0.486 nan 8.360 nan 0.000 0.506 113 F N 0.849 120.773 119.950 -0.044 0.000 2.749 113 F HA 0.184 4.711 4.527 -0.000 0.000 0.300 113 F C 0.928 176.788 175.800 0.100 0.000 1.103 113 F CA -0.575 57.436 58.000 0.020 0.000 1.342 113 F CB 0.272 39.261 39.000 -0.018 0.000 1.098 113 F HN -0.094 nan 8.300 nan 0.000 0.586 114 C N 3.521 122.919 119.300 0.164 0.000 2.527 114 C HA 0.346 4.806 4.460 -0.000 0.000 0.396 114 C C -1.653 173.399 174.990 0.103 0.000 1.289 114 C CA -1.298 57.785 59.018 0.108 0.000 2.047 114 C CB 0.273 28.024 27.740 0.018 0.000 2.568 114 C HN 0.082 nan 8.230 nan 0.000 0.573 115 P HA 0.298 nan 4.420 nan 0.000 0.278 115 P C 0.206 177.474 177.300 -0.054 0.000 1.258 115 P CA -0.412 62.724 63.100 0.060 0.000 0.811 115 P CB 0.719 32.448 31.700 0.049 0.000 1.063 116 R N 1.778 122.210 120.500 -0.115 0.000 2.090 116 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 116 R C -0.031 176.110 176.300 -0.266 0.000 1.110 116 R CA 1.378 57.355 56.100 -0.204 0.000 0.973 116 R CB -0.570 29.552 30.300 -0.297 0.000 0.869 116 R HN 0.449 nan 8.270 nan 0.000 0.440 117 N N -0.398 118.091 118.700 -0.353 0.000 2.362 117 N HA 0.321 5.061 4.740 -0.000 0.000 0.299 117 N C -1.341 173.960 175.510 -0.347 0.000 1.170 117 N CA -0.890 51.877 53.050 -0.471 0.000 0.825 117 N CB 1.522 39.405 38.487 -1.007 0.000 1.299 117 N HN -0.012 nan 8.380 nan 0.000 0.502 118 R N 0.550 120.920 120.500 -0.216 0.000 2.570 118 R HA 0.181 4.521 4.340 -0.000 0.000 0.277 118 R C -0.843 175.437 176.300 -0.032 0.000 1.039 118 R CA 0.228 56.275 56.100 -0.088 0.000 1.065 118 R CB 0.039 30.331 30.300 -0.014 0.000 0.964 118 R HN 0.450 nan 8.270 nan 0.000 0.428 119 C N 1.980 121.225 119.300 -0.092 0.000 2.345 119 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 119 C C -0.077 174.849 174.990 -0.107 0.000 1.276 119 C CA -0.626 58.338 59.018 -0.090 0.000 1.543 119 C CB 1.454 29.041 27.740 -0.254 0.000 2.211 119 C HN 0.704 nan 8.230 nan 0.000 0.493 120 S N 4.008 119.660 115.700 -0.080 0.000 2.423 120 S HA 0.452 4.922 4.470 -0.000 0.000 0.317 120 S C -0.387 174.166 174.600 -0.078 0.000 1.065 120 S CA -0.356 57.792 58.200 -0.088 0.000 1.111 120 S CB 0.138 63.121 63.200 -0.362 0.000 0.968 120 S HN 0.542 nan 8.310 nan 0.000 0.474 121 L N 3.575 124.769 121.223 -0.049 0.000 2.261 121 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 121 L C -0.279 176.583 176.870 -0.013 0.000 1.059 121 L CA -0.822 53.950 54.840 -0.114 0.000 0.816 121 L CB 0.537 42.350 42.059 -0.411 0.000 1.191 121 L HN 0.278 nan 8.230 nan 0.000 0.431 122 V N 2.972 122.877 119.914 -0.014 0.000 2.488 122 V HA 0.538 4.657 4.120 -0.000 0.000 0.277 122 V C 0.847 176.796 176.094 -0.242 0.000 1.046 122 V CA -0.148 62.085 62.300 -0.111 0.000 0.986 122 V CB 1.041 32.823 31.823 -0.069 0.000 0.989 122 V HN 0.911 nan 8.190 nan 0.000 0.475 123 G N 2.841 111.177 108.800 -0.772 0.000 2.685 123 G HA2 0.618 4.577 3.960 -0.000 0.000 0.298 123 G HA3 0.618 4.577 3.960 -0.000 0.000 0.298 123 G C -1.409 172.994 174.900 -0.827 0.000 1.277 123 G CA -0.454 44.055 45.100 -0.985 0.000 0.986 123 G HN 0.756 nan 8.290 nan 0.000 0.487 124 H N 0.204 119.105 119.070 -0.283 0.000 2.851 124 H HA 0.466 5.022 4.556 -0.000 0.000 0.372 124 H C -0.946 174.576 175.328 0.324 0.000 1.158 124 H CA -0.838 55.238 56.048 0.046 0.000 1.159 124 H CB 2.110 31.901 29.762 0.049 0.000 1.757 124 H HN 0.247 nan 8.280 nan 0.000 0.546 125 M N 3.858 123.211 119.600 -0.412 0.000 2.233 125 M HA 0.159 4.639 4.480 -0.000 0.000 0.355 125 M C 0.189 176.230 176.300 -0.432 0.000 1.191 125 M CA -0.909 54.259 55.300 -0.220 0.000 1.101 125 M CB 1.398 33.967 32.600 -0.052 0.000 1.592 125 M HN 0.232 nan 8.290 nan 0.000 0.461 126 V N 2.693 122.563 119.914 -0.074 0.000 2.673 126 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 126 V C 1.318 177.402 176.094 -0.017 0.000 1.046 126 V CA 1.674 63.988 62.300 0.024 0.000 1.126 126 V CB 0.576 32.429 31.823 0.049 0.000 0.934 126 V HN 1.166 nan 8.190 nan 0.000 0.487 127 G N 3.125 111.937 108.800 0.019 0.000 2.175 127 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 127 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 127 G C 0.362 175.189 174.900 -0.121 0.000 0.982 127 G CA 0.093 45.162 45.100 -0.051 0.000 0.641 127 G HN 1.516 nan 8.290 nan 0.000 0.527 128 G N -2.139 106.592 108.800 -0.115 0.000 2.815 128 G HA2 0.506 4.466 3.960 -0.000 0.000 0.305 128 G HA3 0.506 4.466 3.960 -0.000 0.000 0.305 128 G C -0.213 174.634 174.900 -0.088 0.000 1.277 128 G CA -0.154 44.830 45.100 -0.193 0.000 0.795 128 G HN 0.339 nan 8.290 nan 0.000 0.528 129 W N 0.490 121.896 121.300 0.177 0.000 3.132 129 W HA 0.311 4.971 4.660 -0.000 0.000 0.364 129 W C 0.314 176.955 176.519 0.202 0.000 1.129 129 W CA -0.664 56.809 57.345 0.214 0.000 1.815 129 W CB 0.550 30.080 29.460 0.116 0.000 1.099 129 W HN 0.113 nan 8.180 nan 0.000 0.605 130 N N 1.896 120.764 118.700 0.278 0.000 2.452 130 N HA 0.305 5.045 4.740 -0.000 0.000 0.266 130 N C -0.107 175.518 175.510 0.191 0.000 1.175 130 N CA 0.324 53.489 53.050 0.192 0.000 0.945 130 N CB 1.075 39.636 38.487 0.123 0.000 1.063 130 N HN -0.039 nan 8.380 nan 0.000 0.472 131 A N 1.966 124.910 122.820 0.206 0.000 2.337 131 A HA 0.843 5.163 4.320 -0.000 0.000 0.331 131 A C -0.615 177.042 177.584 0.121 0.000 1.137 131 A CA -0.626 51.493 52.037 0.136 0.000 0.807 131 A CB 0.668 19.727 19.000 0.098 0.000 1.250 131 A HN 0.614 nan 8.150 nan 0.000 0.468 132 F N -0.680 119.247 119.950 -0.038 0.000 2.869 132 F HA 0.852 5.379 4.527 -0.000 0.000 0.325 132 F C -0.539 175.184 175.800 -0.128 0.000 1.184 132 F CA -0.794 57.056 58.000 -0.249 0.000 0.951 132 F CB 1.312 39.940 39.000 -0.620 0.000 1.421 132 F HN 0.864 nan 8.300 nan 0.000 0.501 133 H N -0.260 118.819 119.070 0.015 0.000 3.046 133 H HA 0.632 5.188 4.556 -0.000 0.000 0.363 133 H C -2.195 173.238 175.328 0.175 0.000 1.203 133 H CA -1.070 54.981 56.048 0.005 0.000 1.169 133 H CB 2.007 31.731 29.762 -0.063 0.000 1.851 133 H HN 0.815 nan 8.280 nan 0.000 0.546 134 I N 2.618 123.366 120.570 0.298 0.000 2.389 134 I HA 0.123 4.292 4.170 -0.000 0.000 0.288 134 I C -0.707 175.561 176.117 0.252 0.000 0.999 134 I CA -0.608 60.846 61.300 0.256 0.000 1.129 134 I CB 1.728 39.882 38.000 0.257 0.000 1.288 134 I HN 0.479 nan 8.210 nan 0.000 0.444 135 D N 6.756 127.358 120.400 0.338 0.000 2.255 135 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 135 D C -0.374 175.973 176.300 0.079 0.000 1.078 135 D CA 0.188 54.329 54.000 0.236 0.000 0.896 135 D CB 1.539 42.575 40.800 0.394 0.000 1.194 135 D HN 0.255 nan 8.370 nan 0.000 0.429 136 I N 4.203 124.739 120.570 -0.058 0.000 2.410 136 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 136 I C -2.330 173.717 176.117 -0.116 0.000 1.009 136 I CA -1.817 59.413 61.300 -0.116 0.000 1.111 136 I CB 2.053 39.882 38.000 -0.285 0.000 1.262 136 I HN 0.126 nan 8.210 nan 0.000 0.443 137 P HA 0.387 nan 4.420 nan 0.000 0.309 137 P C 0.227 177.492 177.300 -0.057 0.000 1.302 137 P CA -0.697 62.371 63.100 -0.054 0.000 0.835 137 P CB 1.108 32.798 31.700 -0.017 0.000 1.324 138 S N -0.493 115.172 115.700 -0.059 0.000 2.419 138 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 138 S C 1.731 176.308 174.600 -0.039 0.000 1.019 138 S CA 1.900 60.068 58.200 -0.053 0.000 0.982 138 S CB -1.039 62.123 63.200 -0.064 0.000 0.789 138 S HN 0.709 nan 8.310 nan 0.000 0.490 139 S N 0.435 116.115 115.700 -0.034 0.000 2.496 139 S HA 0.293 4.763 4.470 -0.000 0.000 0.224 139 S C 1.666 176.248 174.600 -0.031 0.000 0.996 139 S CA 0.814 58.998 58.200 -0.027 0.000 0.927 139 S CB -0.285 62.904 63.200 -0.020 0.000 0.774 139 S HN 0.769 nan 8.310 nan 0.000 0.524 140 G N 0.406 109.184 108.800 -0.037 0.000 2.184 140 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 140 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 140 G C 0.082 174.963 174.900 -0.032 0.000 0.975 140 G CA 0.169 45.239 45.100 -0.050 0.000 0.642 140 G HN 0.789 nan 8.290 nan 0.000 0.536 141 V N 1.948 121.853 119.914 -0.015 0.000 2.370 141 V HA 0.293 4.413 4.120 -0.000 0.000 0.257 141 V C 1.356 177.456 176.094 0.009 0.000 1.064 141 V CA -0.496 61.803 62.300 -0.001 0.000 0.975 141 V CB 0.226 32.049 31.823 -0.001 0.000 1.067 141 V HN 0.455 nan 8.190 nan 0.000 0.485 142 C N 4.591 123.902 119.300 0.020 0.000 2.657 142 C HA 0.367 4.827 4.460 -0.000 0.000 0.404 142 C C 0.500 175.508 174.990 0.031 0.000 1.291 142 C CA -0.292 58.748 59.018 0.037 0.000 2.218 142 C CB 0.312 28.088 27.740 0.059 0.000 2.687 142 C HN 0.866 nan 8.230 nan 0.000 0.634 143 Q N 1.744 121.569 119.800 0.043 0.000 2.321 143 Q HA 0.253 4.593 4.340 -0.000 0.000 0.270 143 Q C -1.136 174.782 176.000 -0.138 0.000 1.032 143 Q CA -0.394 55.355 55.803 -0.091 0.000 0.784 143 Q CB 1.107 29.754 28.738 -0.151 0.000 1.264 143 Q HN 0.912 nan 8.270 nan 0.000 0.448 144 W N 6.816 127.897 121.300 -0.366 0.000 2.388 144 W HA 0.200 4.859 4.660 -0.000 0.000 0.308 144 W C -1.561 174.644 176.519 -0.523 0.000 1.263 144 W CA -0.361 56.802 57.345 -0.303 0.000 1.286 144 W CB 0.393 29.710 29.460 -0.239 0.000 1.294 144 W HN 0.790 nan 8.180 nan 0.000 0.493 145 F N 4.494 124.003 119.950 -0.735 0.000 2.639 145 F HA 0.255 4.782 4.527 -0.000 0.000 0.300 145 F C 1.497 176.822 175.800 -0.792 0.000 1.109 145 F CA 0.032 57.595 58.000 -0.729 0.000 1.335 145 F CB -0.168 38.295 39.000 -0.894 0.000 1.014 145 F HN 0.313 nan 8.300 nan 0.000 0.537 146 G N 0.829 108.841 108.800 -1.314 0.000 2.535 146 G HA2 0.382 4.342 3.960 -0.000 0.000 0.282 146 G HA3 0.382 4.342 3.960 -0.000 0.000 0.282 146 G C -2.374 172.499 174.900 -0.046 0.000 1.350 146 G CA -1.104 43.590 45.100 -0.677 0.000 1.039 146 G HN -0.109 nan 8.290 nan 0.000 0.509 147 P HA 0.210 nan 4.420 nan 0.000 0.279 147 P C 0.008 177.508 177.300 0.333 0.000 1.282 147 P CA -0.286 62.941 63.100 0.213 0.000 0.788 147 P CB 0.293 32.084 31.700 0.151 0.000 1.139 148 T N 0.038 114.698 114.554 0.178 0.000 2.928 148 T HA 0.413 4.763 4.350 -0.000 0.000 0.305 148 T C 0.171 174.902 174.700 0.050 0.000 1.035 148 T CA 0.714 62.869 62.100 0.092 0.000 1.145 148 T CB -0.408 68.482 68.868 0.037 0.000 0.963 148 T HN 0.585 nan 8.240 nan 0.000 0.545 149 A N 1.986 124.764 122.820 -0.070 0.000 2.572 149 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 149 A C 0.394 177.860 177.584 -0.197 0.000 1.072 149 A CA -0.535 51.428 52.037 -0.124 0.000 0.691 149 A CB 1.462 20.358 19.000 -0.173 0.000 1.291 149 A HN 0.845 nan 8.150 nan 0.000 0.404 150 S N -0.817 114.793 115.700 -0.150 0.000 2.911 150 S HA 0.575 5.044 4.470 -0.000 0.000 0.261 150 S C 0.031 174.554 174.600 -0.128 0.000 1.021 150 S CA 0.507 58.619 58.200 -0.147 0.000 1.222 150 S CB -0.198 62.942 63.200 -0.101 0.000 1.171 150 S HN 1.678 nan 8.310 nan 0.000 0.669 151 S N -0.604 115.021 115.700 -0.125 0.000 2.611 151 S HA 0.763 5.233 4.470 -0.000 0.000 0.268 151 S C -0.473 174.074 174.600 -0.088 0.000 1.156 151 S CA 0.377 58.520 58.200 -0.096 0.000 0.817 151 S CB 1.042 64.204 63.200 -0.063 0.000 1.122 151 S HN 1.943 nan 8.310 nan 0.000 0.466 152 G N 0.952 109.712 108.800 -0.068 0.000 2.497 152 G HA2 0.118 4.078 3.960 -0.000 0.000 0.686 152 G HA3 0.118 4.078 3.960 -0.000 0.000 0.686 152 G C -0.959 173.916 174.900 -0.043 0.000 1.288 152 G CA -0.240 44.832 45.100 -0.047 0.000 0.899 152 G HN 1.061 nan 8.290 nan 0.000 0.608 153 T N 3.361 117.910 114.554 -0.008 0.000 2.912 153 T HA 0.653 5.003 4.350 -0.000 0.000 0.326 153 T C -2.581 172.171 174.700 0.086 0.000 1.080 153 T CA -0.825 61.289 62.100 0.023 0.000 1.000 153 T CB 2.259 71.144 68.868 0.029 0.000 1.008 153 T HN 0.585 nan 8.240 nan 0.000 0.473 154 P HA 0.562 nan 4.420 nan 0.000 0.290 154 P C -0.628 176.882 177.300 0.350 0.000 1.276 154 P CA -0.829 62.454 63.100 0.306 0.000 0.808 154 P CB 1.282 33.055 31.700 0.121 0.000 0.966 155 R N 0.941 121.701 120.500 0.434 0.000 2.799 155 R HA 0.833 5.173 4.340 -0.000 0.000 0.270 155 R C -0.479 175.984 176.300 0.270 0.000 1.010 155 R CA -0.703 55.577 56.100 0.299 0.000 0.916 155 R CB 2.214 32.651 30.300 0.228 0.000 1.228 155 R HN 0.825 nan 8.270 nan 0.000 0.469 156 G N 0.577 109.511 108.800 0.222 0.000 2.146 156 G HA2 0.181 4.141 3.960 -0.000 0.000 0.261 156 G HA3 0.181 4.141 3.960 -0.000 0.000 0.261 156 G C -1.397 173.629 174.900 0.210 0.000 1.745 156 G CA -0.640 44.579 45.100 0.199 0.000 0.905 156 G HN 0.352 nan 8.290 nan 0.000 0.746 157 T N 0.815 115.401 114.554 0.053 0.000 2.824 157 T HA 0.916 5.266 4.350 -0.000 0.000 0.282 157 T C 0.606 175.097 174.700 -0.347 0.000 0.993 157 T CA 0.326 62.331 62.100 -0.158 0.000 0.967 157 T CB 1.760 70.574 68.868 -0.090 0.000 0.960 157 T HN 1.711 nan 8.240 nan 0.000 0.441 158 G N 1.380 109.631 108.800 -0.914 0.000 2.500 158 G HA2 0.711 4.670 3.960 -0.000 0.000 0.299 158 G HA3 0.711 4.670 3.960 -0.000 0.000 0.299 158 G C -0.926 173.552 174.900 -0.704 0.000 1.242 158 G CA -0.180 44.532 45.100 -0.646 0.000 0.859 158 G HN 0.914 nan 8.290 nan 0.000 0.481 159 T N -2.403 112.082 114.554 -0.116 0.000 2.883 159 T HA 0.788 5.138 4.350 -0.000 0.000 0.296 159 T C -1.188 173.763 174.700 0.418 0.000 1.117 159 T CA -0.588 61.584 62.100 0.121 0.000 1.006 159 T CB 1.965 70.844 68.868 0.019 0.000 1.191 159 T HN 1.807 nan 8.240 nan 0.000 0.508 160 Y N -1.662 118.821 120.300 0.304 0.000 2.562 160 Y HA 0.853 5.402 4.550 -0.000 0.000 0.345 160 Y C -3.363 172.647 175.900 0.183 0.000 1.045 160 Y CA -2.950 55.289 58.100 0.231 0.000 1.028 160 Y CB 0.813 39.388 38.460 0.192 0.000 1.297 160 Y HN 0.553 nan 8.280 nan 0.000 0.463 161 P HA 0.353 nan 4.420 nan 0.000 0.280 161 P C -0.029 177.447 177.300 0.293 0.000 1.272 161 P CA -0.426 62.806 63.100 0.220 0.000 0.819 161 P CB 2.052 33.898 31.700 0.244 0.000 1.122 162 I N 0.405 121.083 120.570 0.179 0.000 3.081 162 I HA 0.030 4.200 4.170 -0.000 0.000 0.274 162 I C 0.451 176.636 176.117 0.114 0.000 1.178 162 I CA 1.179 62.577 61.300 0.164 0.000 1.460 162 I CB -0.249 37.804 38.000 0.090 0.000 1.137 162 I HN 0.302 nan 8.210 nan 0.000 0.443 163 D N -1.659 118.821 120.400 0.133 0.000 2.819 163 D HA 0.019 4.659 4.640 -0.000 0.000 0.326 163 D C 0.232 176.682 176.300 0.249 0.000 1.408 163 D CA -0.331 53.743 54.000 0.123 0.000 0.811 163 D CB -1.238 39.652 40.800 0.150 0.000 1.148 163 D HN 0.354 nan 8.370 nan 0.000 0.457 164 H N 1.280 120.418 119.070 0.113 0.000 2.820 164 H HA 0.105 4.661 4.556 -0.000 0.000 0.278 164 H C -0.360 175.072 175.328 0.172 0.000 1.142 164 H CA -0.446 55.720 56.048 0.198 0.000 1.346 164 H CB 0.289 30.178 29.762 0.212 0.000 1.438 164 H HN 0.141 nan 8.280 nan 0.000 0.473 165 H N 5.327 124.526 119.070 0.215 0.000 2.955 165 H HA -0.038 4.517 4.556 -0.000 0.000 0.290 165 H C 0.816 176.199 175.328 0.092 0.000 1.047 165 H CA 0.260 56.328 56.048 0.033 0.000 1.484 165 H CB 0.684 30.428 29.762 -0.030 0.000 1.501 165 H HN 0.875 nan 8.280 nan 0.000 0.521 166 H N 2.319 121.322 119.070 -0.111 0.000 2.491 166 H HA -0.101 4.455 4.556 -0.000 0.000 0.290 166 H C 0.113 175.500 175.328 0.098 0.000 1.050 166 H CA 0.219 56.203 56.048 -0.106 0.000 1.309 166 H CB 0.188 29.872 29.762 -0.130 0.000 1.392 166 H HN 0.853 nan 8.280 nan 0.000 0.554 167 H N -0.133 119.059 119.070 0.204 0.000 2.765 167 H HA -0.213 4.343 4.556 -0.000 0.000 0.332 167 H C -1.028 174.442 175.328 0.237 0.000 1.180 167 H CA 0.838 57.000 56.048 0.189 0.000 1.142 167 H CB -1.421 28.439 29.762 0.163 0.000 1.576 167 H HN 0.556 nan 8.280 nan 0.000 0.420 168 H N -0.481 118.685 119.070 0.160 0.000 6.340 168 H HA -0.045 4.511 4.556 -0.000 0.000 0.895 168 H C -1.159 174.202 175.328 0.055 0.000 1.980 168 H CA 0.077 56.194 56.048 0.114 0.000 1.392 168 H CB -1.200 28.620 29.762 0.097 0.000 4.727 168 H HN 0.588 nan 8.280 nan 0.000 0.697 169 H N 0.000 119.251 119.070 0.301 0.000 2.539 169 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 169 H CA 0.000 56.095 56.048 0.079 0.000 1.023 169 H CB 0.000 29.801 29.762 0.065 0.000 1.292 169 H HN 0.000 nan 8.280 nan 0.000 0.496