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 2gid_1_P DATA FIRST_RESID 59 DATA SEQUENCE PSLAQQRARR AQLPPAFDVV HWNDEDISRG HLLRVLHRDT FVVLDYHRQA DATA SEQUENCE RXLTEEGNKA ERVVSVXLPA VYTARFLAVL EGRSEKVEVH SRYTNATFTP DATA SEQUENCE NPAAPYTFTL KCTSTRPXXX XXXXXXXXXD ETFEWTVEFD VAESLXLQRF DATA SEQUENCE LTQALHYNTG FAR 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.304 177.300 0.006 0.000 1.155 59 P CA 0.000 63.103 63.100 0.005 0.000 0.800 59 P CB 0.000 31.703 31.700 0.004 0.000 0.726 60 S N 0.156 115.860 115.700 0.006 0.000 2.420 60 S HA -0.092 4.378 4.470 -0.000 0.000 0.237 60 S C 1.446 176.051 174.600 0.009 0.000 1.023 60 S CA 1.096 59.301 58.200 0.007 0.000 0.991 60 S CB -0.633 62.571 63.200 0.007 0.000 0.792 60 S HN 0.262 nan 8.310 nan 0.000 0.488 61 L N 0.925 122.153 121.223 0.009 0.000 2.693 61 L HA 0.349 4.689 4.340 -0.000 0.000 0.242 61 L C 1.684 178.560 176.870 0.009 0.000 1.157 61 L CA 0.943 55.788 54.840 0.010 0.000 0.929 61 L CB -1.519 40.546 42.059 0.009 0.000 1.103 61 L HN 0.635 nan 8.230 nan 0.000 0.430 62 A N -1.914 120.911 122.820 0.009 0.000 2.591 62 A HA 0.145 4.465 4.320 -0.000 0.000 0.204 62 A C 1.738 179.328 177.584 0.009 0.000 1.410 62 A CA -0.155 51.887 52.037 0.009 0.000 1.065 62 A CB 0.507 19.512 19.000 0.008 0.000 1.362 62 A HN 0.336 nan 8.150 nan 0.000 0.566 63 Q N -0.139 119.666 119.800 0.009 0.000 2.387 63 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 63 Q C 1.923 177.929 176.000 0.010 0.000 0.935 63 Q CA 0.992 56.800 55.803 0.008 0.000 0.891 63 Q CB -0.177 28.565 28.738 0.007 0.000 1.007 63 Q HN 0.812 nan 8.270 nan 0.000 0.548 64 Q N 0.408 120.214 119.800 0.010 0.000 2.432 64 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 64 Q C 1.743 177.752 176.000 0.014 0.000 0.945 64 Q CA 0.289 56.100 55.803 0.012 0.000 0.924 64 Q CB 0.179 28.925 28.738 0.013 0.000 1.016 64 Q HN 0.125 nan 8.270 nan 0.000 0.503 65 R N 0.832 121.340 120.500 0.014 0.000 2.062 65 R HA 0.133 4.473 4.340 -0.000 0.000 0.226 65 R C 1.112 177.421 176.300 0.014 0.000 1.125 65 R CA 0.957 57.066 56.100 0.015 0.000 0.966 65 R CB -0.068 30.240 30.300 0.013 0.000 0.861 65 R HN 0.255 nan 8.270 nan 0.000 0.433 66 A N 1.394 124.222 122.820 0.013 0.000 2.810 66 A HA 0.088 4.408 4.320 -0.000 0.000 0.247 66 A C 0.706 178.298 177.584 0.013 0.000 1.576 66 A CA 0.288 52.332 52.037 0.013 0.000 1.294 66 A CB -0.051 18.956 19.000 0.011 0.000 0.976 66 A HN 0.117 nan 8.150 nan 0.000 0.631 67 R N -0.731 119.778 120.500 0.015 0.000 2.468 67 R HA 0.159 4.499 4.340 -0.000 0.000 0.352 67 R C 0.575 176.887 176.300 0.019 0.000 0.858 67 R CA 0.080 56.190 56.100 0.016 0.000 1.108 67 R CB 0.274 30.583 30.300 0.015 0.000 1.741 67 R HN 0.583 nan 8.270 nan 0.000 0.504 68 R N -0.567 119.945 120.500 0.020 0.000 2.509 68 R HA 0.339 4.679 4.340 -0.000 0.000 0.297 68 R C 0.846 177.159 176.300 0.022 0.000 0.951 68 R CA 0.354 56.468 56.100 0.024 0.000 1.103 68 R CB 1.226 31.542 30.300 0.026 0.000 1.283 68 R HN -0.071 nan 8.270 nan 0.000 0.534 69 A N 1.137 123.967 122.820 0.018 0.000 2.310 69 A HA -0.005 4.315 4.320 -0.000 0.000 0.230 69 A C 0.721 178.316 177.584 0.018 0.000 1.294 69 A CA 0.449 52.495 52.037 0.014 0.000 0.898 69 A CB 0.106 19.114 19.000 0.013 0.000 0.917 69 A HN 0.175 nan 8.150 nan 0.000 0.491 70 Q N -1.406 118.409 119.800 0.024 0.000 2.063 70 Q HA 0.300 4.640 4.340 -0.000 0.000 0.234 70 Q C -0.089 175.933 176.000 0.037 0.000 0.748 70 Q CA -0.303 55.517 55.803 0.029 0.000 0.915 70 Q CB 0.245 28.998 28.738 0.024 0.000 1.188 70 Q HN 0.302 nan 8.270 nan 0.000 0.456 71 L N 3.767 125.013 121.223 0.038 0.000 2.455 71 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 71 L C -1.942 174.969 176.870 0.068 0.000 1.174 71 L CA -1.223 53.646 54.840 0.048 0.000 0.869 71 L CB -0.075 42.011 42.059 0.046 0.000 1.130 71 L HN 0.031 nan 8.230 nan 0.000 0.474 72 P HA 0.140 nan 4.420 nan 0.000 0.264 72 P C -2.356 175.034 177.300 0.150 0.000 1.193 72 P CA -0.690 62.484 63.100 0.122 0.000 0.763 72 P CB 0.038 31.802 31.700 0.107 0.000 0.810 73 P HA 0.427 nan 4.420 nan 0.000 0.275 73 P C -0.786 176.727 177.300 0.355 0.000 1.228 73 P CA 0.187 63.428 63.100 0.235 0.000 0.786 73 P CB 0.795 32.607 31.700 0.186 0.000 0.927 74 A N 1.964 124.979 122.820 0.325 0.000 2.438 74 A HA 0.791 5.111 4.320 -0.000 0.000 0.301 74 A C -1.932 175.788 177.584 0.227 0.000 1.101 74 A CA -0.503 51.658 52.037 0.206 0.000 0.621 74 A CB 0.761 19.795 19.000 0.056 0.000 1.350 74 A HN 0.489 nan 8.150 nan 0.000 0.496 75 F N -0.445 119.461 119.950 -0.072 0.000 2.654 75 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 75 F C -2.033 173.722 175.800 -0.075 0.000 1.116 75 F CA -1.043 56.927 58.000 -0.051 0.000 1.017 75 F CB 0.850 39.825 39.000 -0.042 0.000 1.285 75 F HN 0.376 nan 8.300 nan 0.000 0.448 76 D N 2.923 123.351 120.400 0.047 0.000 2.177 76 D HA 0.479 5.119 4.640 -0.000 0.000 0.247 76 D C -0.247 176.044 176.300 -0.016 0.000 1.063 76 D CA -0.412 53.540 54.000 -0.080 0.000 0.867 76 D CB 2.311 43.081 40.800 -0.049 0.000 1.168 76 D HN 0.501 nan 8.370 nan 0.000 0.445 77 V N 1.745 121.569 119.914 -0.150 0.000 2.174 77 V HA 0.119 4.239 4.120 -0.000 0.000 0.259 77 V C 0.444 176.273 176.094 -0.441 0.000 1.261 77 V CA -0.828 61.349 62.300 -0.206 0.000 1.137 77 V CB 0.012 31.710 31.823 -0.208 0.000 1.290 77 V HN 0.273 nan 8.190 nan 0.000 0.486 78 V N 3.519 123.159 119.914 -0.456 0.000 2.644 78 V HA 0.023 4.143 4.120 -0.000 0.000 0.305 78 V C 0.989 176.577 176.094 -0.842 0.000 1.053 78 V CA 0.737 62.655 62.300 -0.637 0.000 1.186 78 V CB -0.227 31.366 31.823 -0.385 0.000 0.895 78 V HN 0.850 nan 8.190 nan 0.000 0.490 79 H N 2.091 120.750 119.070 -0.685 0.000 3.043 79 H HA 0.151 4.707 4.556 -0.000 0.000 0.244 79 H C -0.241 174.866 175.328 -0.368 0.000 1.199 79 H CA -0.843 54.895 56.048 -0.517 0.000 0.956 79 H CB 0.079 29.393 29.762 -0.747 0.000 2.305 79 H HN 0.714 nan 8.280 nan 0.000 0.665 80 W N 1.636 122.906 121.300 -0.050 0.000 2.193 80 W HA 0.117 4.777 4.660 -0.000 0.000 0.338 80 W C 0.700 177.212 176.519 -0.013 0.000 1.310 80 W CA -0.181 57.144 57.345 -0.033 0.000 1.243 80 W CB 0.360 29.803 29.460 -0.028 0.000 1.165 80 W HN 0.226 nan 8.180 nan 0.000 0.566 81 N N 1.464 120.320 118.700 0.260 0.000 2.607 81 N HA 0.097 4.837 4.740 -0.000 0.000 0.271 81 N C -0.000 175.577 175.510 0.112 0.000 1.142 81 N CA -0.214 52.927 53.050 0.150 0.000 0.810 81 N CB 0.644 39.201 38.487 0.116 0.000 1.306 81 N HN 0.278 nan 8.380 nan 0.000 0.536 82 D N 1.359 121.808 120.400 0.081 0.000 2.178 82 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 82 D C 0.932 177.254 176.300 0.037 0.000 0.974 82 D CA 0.901 54.924 54.000 0.039 0.000 0.841 82 D CB 0.388 41.196 40.800 0.012 0.000 0.953 82 D HN 0.634 nan 8.370 nan 0.000 0.478 83 E N 0.772 120.998 120.200 0.044 0.000 2.219 83 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 83 E C 0.601 177.224 176.600 0.039 0.000 0.998 83 E CA 0.988 57.411 56.400 0.037 0.000 0.818 83 E CB -0.048 29.677 29.700 0.041 0.000 0.741 83 E HN 0.331 nan 8.360 nan 0.000 0.477 84 D N -0.440 119.990 120.400 0.051 0.000 2.296 84 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 84 D C -0.279 176.064 176.300 0.072 0.000 1.324 84 D CA -0.218 53.814 54.000 0.053 0.000 0.940 84 D CB 0.090 40.921 40.800 0.053 0.000 1.492 84 D HN -0.141 nan 8.370 nan 0.000 0.531 85 I N 1.506 122.115 120.570 0.065 0.000 3.378 85 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 85 I C 1.782 177.954 176.117 0.092 0.000 1.157 85 I CA 0.748 62.099 61.300 0.086 0.000 1.193 85 I CB 0.652 38.687 38.000 0.059 0.000 1.461 85 I HN 0.721 nan 8.210 nan 0.000 0.674 86 S N 0.027 115.795 115.700 0.112 0.000 1.762 86 S HA -0.216 4.254 4.470 -0.000 0.000 0.244 86 S C 1.219 175.915 174.600 0.159 0.000 0.965 86 S CA 0.807 59.074 58.200 0.113 0.000 1.348 86 S CB -1.141 62.110 63.200 0.084 0.000 1.653 86 S HN 0.773 nan 8.310 nan 0.000 0.536 87 R N 2.108 122.710 120.500 0.169 0.000 2.074 87 R HA 0.349 4.689 4.340 -0.000 0.000 0.218 87 R C 1.707 178.191 176.300 0.308 0.000 1.137 87 R CA 0.569 56.795 56.100 0.211 0.000 0.998 87 R CB -0.680 29.707 30.300 0.146 0.000 0.895 87 R HN 0.569 nan 8.270 nan 0.000 0.442 88 G N 1.974 110.907 108.800 0.220 0.000 2.568 88 G HA2 0.043 4.003 3.960 -0.000 0.000 0.231 88 G HA3 0.043 4.003 3.960 -0.000 0.000 0.231 88 G C -0.355 174.699 174.900 0.256 0.000 1.261 88 G CA 0.213 45.429 45.100 0.192 0.000 0.855 88 G HN 0.544 nan 8.290 nan 0.000 0.576 89 H N -1.009 118.138 119.070 0.128 0.000 2.951 89 H HA 0.437 4.993 4.556 -0.000 0.000 0.292 89 H C -2.229 172.954 175.328 -0.242 0.000 1.412 89 H CA -1.009 55.039 56.048 -0.000 0.000 1.206 89 H CB 1.250 31.084 29.762 0.121 0.000 1.862 89 H HN 0.652 nan 8.280 nan 0.000 0.502 90 L N 1.560 122.717 121.223 -0.109 0.000 2.386 90 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 90 L C -1.702 175.270 176.870 0.170 0.000 0.993 90 L CA -0.946 53.782 54.840 -0.187 0.000 0.819 90 L CB 1.913 43.731 42.059 -0.402 0.000 1.294 90 L HN 0.566 nan 8.230 nan 0.000 0.414 91 L N 4.911 126.196 121.223 0.104 0.000 2.319 91 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 91 L C -0.734 176.083 176.870 -0.089 0.000 1.005 91 L CA -0.167 54.734 54.840 0.103 0.000 0.828 91 L CB 1.243 43.349 42.059 0.079 0.000 1.227 91 L HN 0.706 nan 8.230 nan 0.000 0.415 92 R N 4.271 124.726 120.500 -0.075 0.000 2.338 92 R HA 0.727 5.067 4.340 -0.000 0.000 0.317 92 R C -1.653 174.493 176.300 -0.256 0.000 0.968 92 R CA -0.576 55.427 56.100 -0.162 0.000 0.849 92 R CB 1.275 31.572 30.300 -0.006 0.000 1.128 92 R HN 0.521 nan 8.270 nan 0.000 0.448 93 V N 6.579 126.189 119.914 -0.506 0.000 2.350 93 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 93 V C -0.876 174.960 176.094 -0.430 0.000 1.014 93 V CA -0.913 61.068 62.300 -0.532 0.000 0.831 93 V CB 1.058 32.343 31.823 -0.897 0.000 1.000 93 V HN 0.538 nan 8.190 nan 0.000 0.433 94 L N 3.052 124.212 121.223 -0.106 0.000 2.354 94 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 94 L C 0.164 177.245 176.870 0.351 0.000 1.005 94 L CA -0.682 54.238 54.840 0.133 0.000 0.819 94 L CB 0.962 43.084 42.059 0.106 0.000 1.311 94 L HN 0.633 nan 8.230 nan 0.000 0.423 95 H N 2.566 121.907 119.070 0.453 0.000 2.548 95 H HA 0.587 5.143 4.556 -0.000 0.000 0.366 95 H C -0.661 174.801 175.328 0.222 0.000 1.433 95 H CA -0.496 55.769 56.048 0.360 0.000 1.443 95 H CB 1.054 30.942 29.762 0.211 0.000 1.594 95 H HN 0.696 nan 8.280 nan 0.000 0.608 96 R N 2.382 122.645 120.500 -0.394 0.000 2.943 96 R HA 0.047 4.387 4.340 -0.000 0.000 0.276 96 R C -0.351 175.860 176.300 -0.149 0.000 1.076 96 R CA 0.383 56.409 56.100 -0.123 0.000 0.899 96 R CB -0.276 30.029 30.300 0.009 0.000 1.424 96 R HN 1.040 nan 8.270 nan 0.000 0.344 97 D N 0.759 121.098 120.400 -0.101 0.000 4.428 97 D HA -0.282 4.358 4.640 -0.000 0.000 0.207 97 D C 0.359 176.646 176.300 -0.022 0.000 0.964 97 D CA 3.265 57.285 54.000 0.035 0.000 2.109 97 D CB -0.918 39.955 40.800 0.122 0.000 1.140 97 D HN 0.615 nan 8.370 nan 0.000 0.408 98 T N -2.172 112.374 114.554 -0.014 0.000 3.186 98 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 98 T C 0.684 175.262 174.700 -0.204 0.000 0.915 98 T CA -0.382 61.659 62.100 -0.099 0.000 0.902 98 T CB -0.182 68.597 68.868 -0.147 0.000 1.192 98 T HN 0.212 nan 8.240 nan 0.000 0.563 99 F N 1.220 121.097 119.950 -0.123 0.000 2.377 99 F HA 0.731 5.258 4.527 -0.000 0.000 0.335 99 F C 0.070 175.863 175.800 -0.011 0.000 1.099 99 F CA -1.169 56.814 58.000 -0.029 0.000 1.072 99 F CB 1.207 40.200 39.000 -0.011 0.000 1.417 99 F HN -0.206 nan 8.300 nan 0.000 0.495 100 V N 1.861 121.956 119.914 0.302 0.000 2.637 100 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 100 V C -0.698 175.510 176.094 0.191 0.000 1.004 100 V CA -0.752 61.704 62.300 0.261 0.000 0.894 100 V CB 1.117 33.122 31.823 0.303 0.000 1.046 100 V HN 0.480 nan 8.190 nan 0.000 0.467 101 V N 5.568 125.561 119.914 0.131 0.000 2.953 101 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 101 V C 0.296 176.398 176.094 0.013 0.000 1.073 101 V CA -0.328 62.013 62.300 0.068 0.000 1.064 101 V CB 1.653 33.496 31.823 0.032 0.000 1.047 101 V HN 0.699 nan 8.190 nan 0.000 0.478 102 L N 2.090 123.326 121.223 0.022 0.000 2.625 102 L HA 0.356 4.696 4.340 -0.000 0.000 0.255 102 L C -0.573 176.310 176.870 0.021 0.000 1.493 102 L CA -0.435 54.416 54.840 0.017 0.000 0.796 102 L CB 0.739 42.856 42.059 0.097 0.000 1.064 102 L HN 0.532 nan 8.230 nan 0.000 0.516 103 D N 1.428 121.790 120.400 -0.064 0.000 2.368 103 D HA -0.031 4.609 4.640 -0.000 0.000 0.268 103 D C -0.048 176.077 176.300 -0.291 0.000 1.298 103 D CA 0.589 54.477 54.000 -0.186 0.000 0.938 103 D CB 0.538 41.212 40.800 -0.211 0.000 1.101 103 D HN 0.281 nan 8.370 nan 0.000 0.509 104 Y N 2.848 122.886 120.300 -0.437 0.000 2.330 104 Y HA 0.047 4.596 4.550 -0.000 0.000 0.341 104 Y C 0.438 176.035 175.900 -0.505 0.000 1.278 104 Y CA -0.015 57.852 58.100 -0.387 0.000 1.453 104 Y CB 0.673 38.750 38.460 -0.637 0.000 1.342 104 Y HN 0.407 nan 8.280 nan 0.000 0.590 105 H N 2.748 121.563 119.070 -0.424 0.000 3.112 105 H HA 0.281 4.837 4.556 -0.000 0.000 0.347 105 H C -1.228 173.858 175.328 -0.403 0.000 1.188 105 H CA -0.957 54.908 56.048 -0.304 0.000 1.240 105 H CB 1.625 31.357 29.762 -0.050 0.000 1.920 105 H HN 0.687 nan 8.280 nan 0.000 0.535 106 R N 1.217 121.679 120.500 -0.064 0.000 2.711 106 R HA 0.441 4.781 4.340 -0.000 0.000 0.284 106 R C -0.421 176.017 176.300 0.230 0.000 0.968 106 R CA -0.995 55.123 56.100 0.030 0.000 0.924 106 R CB 2.116 32.389 30.300 -0.045 0.000 1.162 106 R HN 0.478 nan 8.270 nan 0.000 0.465 107 Q N 1.336 121.333 119.800 0.329 0.000 2.286 107 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 107 Q C -0.249 175.796 176.000 0.075 0.000 1.028 107 Q CA 0.106 56.071 55.803 0.270 0.000 0.901 107 Q CB 1.325 30.253 28.738 0.318 0.000 1.183 107 Q HN 0.803 nan 8.270 nan 0.000 0.392 108 A N 5.682 128.490 122.820 -0.020 0.000 2.666 108 A HA 0.192 4.512 4.320 -0.000 0.000 0.221 108 A C 0.411 177.956 177.584 -0.065 0.000 2.097 108 A CA 0.050 52.065 52.037 -0.038 0.000 0.835 108 A CB -0.022 18.947 19.000 -0.052 0.000 1.409 108 A HN 0.770 nan 8.150 nan 0.000 0.531 112 T N -1.746 112.741 114.554 -0.111 0.000 3.051 112 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 112 T C 0.786 175.440 174.700 -0.076 0.000 1.085 112 T CA 0.024 62.077 62.100 -0.079 0.000 1.109 112 T CB 0.284 69.120 68.868 -0.053 0.000 0.921 112 T HN 0.200 nan 8.240 nan 0.000 0.488 113 E N 1.700 121.849 120.200 -0.086 0.000 2.569 113 E HA 0.105 4.455 4.350 -0.000 0.000 0.258 113 E C -0.073 176.480 176.600 -0.079 0.000 1.390 113 E CA 0.040 56.394 56.400 -0.075 0.000 1.049 113 E CB 0.394 30.047 29.700 -0.079 0.000 1.009 113 E HN 0.136 nan 8.360 nan 0.000 0.580 114 E N 0.182 120.341 120.200 -0.067 0.000 2.114 114 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 114 E C -0.280 176.279 176.600 -0.068 0.000 0.896 114 E CA -0.141 56.221 56.400 -0.063 0.000 0.750 114 E CB 1.264 30.935 29.700 -0.048 0.000 1.121 114 E HN 0.672 nan 8.360 nan 0.000 0.413 115 G N 2.957 111.708 108.800 -0.080 0.000 2.369 115 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.293 115 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.293 115 G C -1.033 173.804 174.900 -0.105 0.000 1.301 115 G CA -1.124 43.927 45.100 -0.081 0.000 0.913 115 G HN 0.472 nan 8.290 nan 0.000 0.540 116 N N -0.120 118.522 118.700 -0.097 0.000 2.399 116 N HA 0.283 5.023 4.740 -0.000 0.000 0.259 116 N C 0.871 176.289 175.510 -0.153 0.000 1.160 116 N CA -0.321 52.661 53.050 -0.114 0.000 0.946 116 N CB 0.389 38.826 38.487 -0.084 0.000 1.156 116 N HN 0.376 nan 8.380 nan 0.000 0.489 117 K N 1.825 122.080 120.400 -0.241 0.000 2.487 117 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 117 K C -0.235 176.163 176.600 -0.338 0.000 1.027 117 K CA 0.052 56.127 56.287 -0.353 0.000 1.054 117 K CB 0.660 32.807 32.500 -0.589 0.000 0.824 117 K HN 0.413 nan 8.250 nan 0.000 0.510 118 A N 0.961 123.676 122.820 -0.175 0.000 2.355 118 A HA 0.500 4.820 4.320 -0.000 0.000 0.317 118 A C -1.274 176.302 177.584 -0.013 0.000 1.094 118 A CA -0.584 51.460 52.037 0.012 0.000 0.764 118 A CB 0.949 20.016 19.000 0.110 0.000 1.230 118 A HN 0.140 nan 8.150 nan 0.000 0.448 119 E N 1.599 121.831 120.200 0.053 0.000 2.182 119 E HA 0.323 4.673 4.350 -0.000 0.000 0.258 119 E C -0.369 176.308 176.600 0.128 0.000 0.879 119 E CA -0.595 55.832 56.400 0.046 0.000 0.754 119 E CB 0.886 30.591 29.700 0.008 0.000 1.162 119 E HN 0.625 nan 8.360 nan 0.000 0.419 120 R N 4.936 125.563 120.500 0.212 0.000 2.435 120 R HA 0.042 4.382 4.340 -0.000 0.000 0.325 120 R C 0.785 177.092 176.300 0.012 0.000 1.149 120 R CA -0.063 56.189 56.100 0.253 0.000 0.995 120 R CB -0.119 30.340 30.300 0.266 0.000 1.008 120 R HN 0.495 nan 8.270 nan 0.000 0.470 121 V N 2.894 122.762 119.914 -0.076 0.000 2.278 121 V HA 0.058 4.178 4.120 -0.000 0.000 0.231 121 V C 0.997 177.056 176.094 -0.058 0.000 1.048 121 V CA 0.510 62.765 62.300 -0.074 0.000 1.015 121 V CB -0.636 31.152 31.823 -0.058 0.000 0.652 121 V HN 0.397 nan 8.190 nan 0.000 0.466 122 V N -0.437 119.422 119.914 -0.093 0.000 2.975 122 V HA 0.728 4.848 4.120 -0.000 0.000 0.318 122 V C -0.169 175.806 176.094 -0.199 0.000 1.077 122 V CA 0.256 62.466 62.300 -0.150 0.000 1.000 122 V CB 1.923 33.556 31.823 -0.315 0.000 1.066 122 V HN 0.748 nan 8.190 nan 0.000 0.452 123 S N 2.239 117.870 115.700 -0.114 0.000 2.599 123 S HA 0.914 5.384 4.470 -0.000 0.000 0.287 123 S C -1.277 173.334 174.600 0.018 0.000 1.105 123 S CA -0.403 57.759 58.200 -0.063 0.000 0.899 123 S CB 1.866 65.036 63.200 -0.051 0.000 1.100 123 S HN 0.765 nan 8.310 nan 0.000 0.482 127 P HA 0.253 nan 4.420 nan 0.000 0.268 127 P C 0.288 177.611 177.300 0.038 0.000 1.204 127 P CA 0.190 63.312 63.100 0.035 0.000 0.768 127 P CB 1.102 32.951 31.700 0.248 0.000 0.842 128 A N 3.553 126.298 122.820 -0.126 0.000 1.917 128 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 128 A C 2.145 179.717 177.584 -0.021 0.000 1.182 128 A CA 1.900 53.905 52.037 -0.053 0.000 0.633 128 A CB -1.627 17.314 19.000 -0.098 0.000 0.819 128 A HN 0.420 nan 8.150 nan 0.000 0.448 129 V N -1.604 118.259 119.914 -0.084 0.000 2.546 129 V HA -0.278 3.842 4.120 -0.000 0.000 0.254 129 V C 2.177 178.123 176.094 -0.247 0.000 1.076 129 V CA 1.879 64.074 62.300 -0.174 0.000 1.087 129 V CB -0.905 30.759 31.823 -0.264 0.000 0.674 129 V HN 0.704 nan 8.190 nan 0.000 0.470 130 Y N 0.315 120.557 120.300 -0.097 0.000 2.616 130 Y HA -0.110 4.440 4.550 -0.000 0.000 0.296 130 Y C 2.413 178.243 175.900 -0.117 0.000 1.154 130 Y CA 1.143 59.130 58.100 -0.189 0.000 1.325 130 Y CB -0.690 37.642 38.460 -0.214 0.000 1.007 130 Y HN 0.244 nan 8.280 nan 0.000 0.542 131 T N -0.278 114.347 114.554 0.118 0.000 2.588 131 T HA -0.234 4.116 4.350 -0.000 0.000 0.261 131 T C 2.332 177.095 174.700 0.105 0.000 1.069 131 T CA 1.597 63.799 62.100 0.170 0.000 1.172 131 T CB -0.702 68.245 68.868 0.131 0.000 0.863 131 T HN 0.399 nan 8.240 nan 0.000 0.408 132 A N 2.172 125.013 122.820 0.035 0.000 1.927 132 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 132 A C 2.366 179.953 177.584 0.005 0.000 1.185 132 A CA 1.621 53.668 52.037 0.017 0.000 0.639 132 A CB -0.562 18.429 19.000 -0.014 0.000 0.820 132 A HN 0.312 nan 8.150 nan 0.000 0.451 133 R N -1.561 118.903 120.500 -0.059 0.000 2.083 133 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 133 R C 1.868 178.153 176.300 -0.025 0.000 1.137 133 R CA 1.640 57.680 56.100 -0.100 0.000 0.951 133 R CB -0.906 29.257 30.300 -0.229 0.000 0.851 133 R HN 0.592 nan 8.270 nan 0.000 0.434 134 F N 1.027 120.987 119.950 0.016 0.000 2.186 134 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 134 F C 2.442 178.212 175.800 -0.049 0.000 1.090 134 F CA 0.690 58.646 58.000 -0.073 0.000 1.307 134 F CB -0.706 38.131 39.000 -0.272 0.000 1.019 134 F HN -0.079 nan 8.300 nan 0.000 0.489 135 L N -0.499 120.817 121.223 0.155 0.000 1.989 135 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 135 L C 2.738 179.664 176.870 0.093 0.000 1.071 135 L CA 1.343 56.234 54.840 0.085 0.000 0.749 135 L CB -1.046 41.051 42.059 0.064 0.000 0.890 135 L HN 0.132 nan 8.230 nan 0.000 0.431 136 A N -0.356 122.516 122.820 0.087 0.000 1.958 136 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 136 A C 2.259 179.921 177.584 0.131 0.000 1.178 136 A CA 2.219 54.306 52.037 0.084 0.000 0.642 136 A CB -0.946 18.086 19.000 0.053 0.000 0.816 136 A HN 0.279 nan 8.150 nan 0.000 0.453 137 V N -0.142 119.888 119.914 0.193 0.000 2.358 137 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 137 V C 2.479 178.766 176.094 0.321 0.000 1.047 137 V CA 1.824 64.297 62.300 0.288 0.000 1.035 137 V CB -0.864 31.244 31.823 0.475 0.000 0.658 137 V HN 0.573 nan 8.190 nan 0.000 0.452 138 L N -0.258 121.062 121.223 0.162 0.000 2.131 138 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 138 L C 2.157 179.121 176.870 0.157 0.000 1.092 138 L CA 1.443 56.244 54.840 -0.066 0.000 0.759 138 L CB -0.447 41.511 42.059 -0.168 0.000 0.903 138 L HN 0.378 nan 8.230 nan 0.000 0.435 139 E N -0.518 119.769 120.200 0.145 0.000 2.437 139 E HA 0.088 4.438 4.350 -0.000 0.000 0.189 139 E C 1.404 178.088 176.600 0.139 0.000 1.054 139 E CA 0.409 56.891 56.400 0.136 0.000 0.874 139 E CB 0.312 30.064 29.700 0.086 0.000 1.011 139 E HN 0.471 nan 8.360 nan 0.000 0.474 140 G N 1.669 110.573 108.800 0.173 0.000 2.245 140 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.264 140 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.264 140 G C 1.144 176.089 174.900 0.076 0.000 0.985 140 G CA 0.774 45.943 45.100 0.115 0.000 0.625 140 G HN 0.305 nan 8.290 nan 0.000 0.536 141 R N 0.509 121.054 120.500 0.075 0.000 2.066 141 R HA 0.134 4.474 4.340 -0.000 0.000 0.232 141 R C 1.333 177.662 176.300 0.048 0.000 1.131 141 R CA 1.350 57.480 56.100 0.051 0.000 0.955 141 R CB -0.278 30.049 30.300 0.044 0.000 0.851 141 R HN 0.406 nan 8.270 nan 0.000 0.432 142 S N 0.315 116.056 115.700 0.069 0.000 2.646 142 S HA 0.143 4.613 4.470 -0.000 0.000 0.276 142 S C 0.541 175.187 174.600 0.076 0.000 1.222 142 S CA -0.561 57.678 58.200 0.065 0.000 1.014 142 S CB 1.707 64.953 63.200 0.075 0.000 0.991 142 S HN 0.152 nan 8.310 nan 0.000 0.533 143 E N 0.560 120.792 120.200 0.053 0.000 2.526 143 E HA 0.246 4.596 4.350 -0.000 0.000 0.208 143 E C -0.207 176.418 176.600 0.040 0.000 0.997 143 E CA 0.230 56.651 56.400 0.035 0.000 0.961 143 E CB 0.620 30.323 29.700 0.005 0.000 1.030 143 E HN 0.515 nan 8.360 nan 0.000 0.483 144 K N -0.170 120.269 120.400 0.066 0.000 2.622 144 K HA 0.339 4.659 4.320 -0.000 0.000 0.273 144 K C -2.096 174.555 176.600 0.084 0.000 0.957 144 K CA -0.543 55.787 56.287 0.072 0.000 0.861 144 K CB 2.047 34.565 32.500 0.030 0.000 1.405 144 K HN -0.096 nan 8.250 nan 0.000 0.406 145 V N 3.006 122.991 119.914 0.118 0.000 2.808 145 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 145 V C -2.144 173.960 176.094 0.017 0.000 1.099 145 V CA -0.093 62.235 62.300 0.046 0.000 0.920 145 V CB 1.868 33.713 31.823 0.037 0.000 1.014 145 V HN 0.878 nan 8.190 nan 0.000 0.425 146 E N 5.243 125.378 120.200 -0.109 0.000 2.260 146 E HA 0.638 4.988 4.350 -0.000 0.000 0.266 146 E C -1.540 174.804 176.600 -0.426 0.000 0.887 146 E CA -0.886 55.393 56.400 -0.201 0.000 0.777 146 E CB 2.195 31.770 29.700 -0.208 0.000 1.205 146 E HN 0.463 nan 8.360 nan 0.000 0.414 147 V N 3.221 122.884 119.914 -0.419 0.000 2.530 147 V HA 0.074 4.194 4.120 -0.000 0.000 0.282 147 V C -0.194 175.691 176.094 -0.348 0.000 1.048 147 V CA -0.327 61.603 62.300 -0.616 0.000 0.997 147 V CB 0.564 32.136 31.823 -0.418 0.000 0.987 147 V HN 0.701 nan 8.190 nan 0.000 0.477 148 H N 2.870 121.810 119.070 -0.217 0.000 2.628 148 H HA 0.396 4.952 4.556 -0.000 0.000 0.250 148 H C 0.211 175.497 175.328 -0.070 0.000 1.442 148 H CA 0.051 56.048 56.048 -0.085 0.000 1.282 148 H CB 1.122 30.876 29.762 -0.013 0.000 1.487 148 H HN 0.614 nan 8.280 nan 0.000 0.544 149 S N 1.277 117.008 115.700 0.052 0.000 2.608 149 S HA 0.285 4.755 4.470 -0.000 0.000 0.291 149 S C 1.199 175.702 174.600 -0.162 0.000 1.146 149 S CA -0.729 57.471 58.200 -0.001 0.000 1.043 149 S CB 1.054 64.307 63.200 0.088 0.000 1.037 149 S HN 0.503 nan 8.310 nan 0.000 0.520 150 R N 2.055 122.248 120.500 -0.512 0.000 2.335 150 R HA 0.140 4.480 4.340 -0.000 0.000 0.223 150 R C -0.429 175.304 176.300 -0.945 0.000 0.940 150 R CA 0.462 56.115 56.100 -0.744 0.000 1.086 150 R CB -0.356 29.425 30.300 -0.865 0.000 1.073 150 R HN 0.715 nan 8.270 nan 0.000 0.504 151 Y N -2.143 118.192 120.300 0.059 0.000 2.563 151 Y HA 0.236 4.786 4.550 -0.000 0.000 0.250 151 Y C 0.313 176.260 175.900 0.078 0.000 1.126 151 Y CA -0.539 57.598 58.100 0.062 0.000 1.231 151 Y CB 1.082 39.575 38.460 0.055 0.000 1.288 151 Y HN -0.213 nan 8.280 nan 0.000 0.537 152 T N 0.340 114.966 114.554 0.119 0.000 4.445 152 T HA 0.159 4.509 4.350 -0.000 0.000 0.365 152 T C -1.764 172.985 174.700 0.082 0.000 0.885 152 T CA -0.693 61.485 62.100 0.130 0.000 0.987 152 T CB -0.279 68.706 68.868 0.194 0.000 1.150 152 T HN 0.242 nan 8.240 nan 0.000 0.464 153 N N 3.368 122.103 118.700 0.058 0.000 2.488 153 N HA 0.698 5.438 4.740 -0.000 0.000 0.274 153 N C -0.113 175.396 175.510 -0.001 0.000 1.111 153 N CA 0.159 53.236 53.050 0.046 0.000 0.974 153 N CB 1.058 39.577 38.487 0.052 0.000 1.089 153 N HN 0.876 nan 8.380 nan 0.000 0.465 154 A N 2.089 124.889 122.820 -0.033 0.000 2.485 154 A HA 0.770 5.090 4.320 -0.000 0.000 0.292 154 A C -0.799 176.755 177.584 -0.050 0.000 1.147 154 A CA -0.687 51.311 52.037 -0.066 0.000 0.750 154 A CB 1.798 20.773 19.000 -0.042 0.000 1.331 154 A HN 0.574 nan 8.150 nan 0.000 0.419 155 T N 0.168 114.714 114.554 -0.013 0.000 3.483 155 T HA 0.496 4.846 4.350 -0.000 0.000 0.329 155 T C -1.931 172.864 174.700 0.158 0.000 1.014 155 T CA -0.220 61.911 62.100 0.051 0.000 1.056 155 T CB 0.174 69.039 68.868 -0.006 0.000 1.090 155 T HN 0.923 nan 8.240 nan 0.000 0.460 156 F N 4.883 124.899 119.950 0.109 0.000 2.450 156 F HA 0.806 5.333 4.527 -0.000 0.000 0.332 156 F C 0.014 175.889 175.800 0.125 0.000 1.093 156 F CA -0.061 58.010 58.000 0.119 0.000 1.003 156 F CB 1.809 40.963 39.000 0.258 0.000 1.151 156 F HN 0.715 nan 8.300 nan 0.000 0.474 157 T N 4.080 118.398 114.554 -0.393 0.000 2.885 157 T HA 0.449 4.799 4.350 -0.000 0.000 0.322 157 T C -3.214 171.292 174.700 -0.322 0.000 1.387 157 T CA -1.641 60.319 62.100 -0.233 0.000 1.041 157 T CB 1.812 70.604 68.868 -0.127 0.000 1.287 157 T HN 0.366 nan 8.240 nan 0.000 0.491 158 P HA 0.185 nan 4.420 nan 0.000 0.272 158 P C -0.884 176.141 177.300 -0.460 0.000 1.230 158 P CA -0.384 62.313 63.100 -0.671 0.000 0.788 158 P CB 0.672 32.033 31.700 -0.565 0.000 0.949 159 N N 2.254 120.655 118.700 -0.498 0.000 2.424 159 N HA 0.213 4.953 4.740 -0.000 0.000 0.271 159 N C -1.898 173.467 175.510 -0.242 0.000 0.985 159 N CA -2.244 50.642 53.050 -0.274 0.000 0.921 159 N CB 1.170 39.548 38.487 -0.182 0.000 1.149 159 N HN 0.087 nan 8.380 nan 0.000 0.492 160 P HA -0.072 nan 4.420 nan 0.000 0.214 160 P C 1.089 178.318 177.300 -0.118 0.000 1.163 160 P CA 1.637 64.650 63.100 -0.144 0.000 0.883 160 P CB 0.104 31.740 31.700 -0.107 0.000 0.788 161 A N -0.706 122.060 122.820 -0.090 0.000 2.016 161 A HA -0.105 4.215 4.320 -0.000 0.000 0.225 161 A C 1.178 178.727 177.584 -0.058 0.000 1.230 161 A CA 2.114 54.114 52.037 -0.062 0.000 0.678 161 A CB -1.405 17.567 19.000 -0.046 0.000 0.826 161 A HN 0.407 nan 8.150 nan 0.000 0.484 162 A N -2.221 120.551 122.820 -0.080 0.000 2.589 162 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 162 A C -3.152 174.364 177.584 -0.114 0.000 1.062 162 A CA -1.087 50.912 52.037 -0.063 0.000 0.686 162 A CB 1.087 20.079 19.000 -0.012 0.000 1.282 162 A HN 0.085 nan 8.150 nan 0.000 0.404 163 P HA 0.363 nan 4.420 nan 0.000 0.275 163 P C -0.564 176.676 177.300 -0.101 0.000 1.228 163 P CA 0.724 63.676 63.100 -0.246 0.000 0.786 163 P CB 0.277 31.800 31.700 -0.295 0.000 0.927 164 Y N -2.155 118.098 120.300 -0.078 0.000 4.841 164 Y HA -0.215 4.335 4.550 -0.000 0.000 0.242 164 Y C 0.886 176.883 175.900 0.161 0.000 1.002 164 Y CA 1.425 59.574 58.100 0.082 0.000 2.011 164 Y CB -2.942 35.579 38.460 0.101 0.000 1.554 164 Y HN 0.568 nan 8.280 nan 0.000 0.618 165 T N -2.043 112.524 114.554 0.021 0.000 2.885 165 T HA 0.829 5.179 4.350 -0.000 0.000 0.285 165 T C -0.545 174.070 174.700 -0.142 0.000 1.019 165 T CA -0.570 61.618 62.100 0.147 0.000 1.010 165 T CB 2.232 71.150 68.868 0.083 0.000 1.022 165 T HN 0.074 nan 8.240 nan 0.000 0.466 166 F N -0.087 119.882 119.950 0.031 0.000 2.620 166 F HA 0.690 5.217 4.527 -0.000 0.000 0.320 166 F C 0.369 176.142 175.800 -0.046 0.000 1.069 166 F CA -1.078 56.820 58.000 -0.171 0.000 0.953 166 F CB 2.779 41.472 39.000 -0.512 0.000 1.322 166 F HN 0.634 nan 8.300 nan 0.000 0.479 167 T N 2.163 116.683 114.554 -0.055 0.000 2.908 167 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 167 T C -1.790 172.923 174.700 0.021 0.000 1.034 167 T CA -0.609 61.508 62.100 0.029 0.000 1.010 167 T CB 2.098 70.929 68.868 -0.061 0.000 1.068 167 T HN 0.425 nan 8.240 nan 0.000 0.481 168 L N 2.314 123.612 121.223 0.125 0.000 2.441 168 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 168 L C -1.434 175.306 176.870 -0.216 0.000 0.973 168 L CA -0.563 54.329 54.840 0.087 0.000 0.842 168 L CB 1.215 43.441 42.059 0.279 0.000 1.239 168 L HN 0.572 nan 8.230 nan 0.000 0.406 169 K N 5.160 125.413 120.400 -0.245 0.000 2.345 169 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 169 K C -1.278 175.054 176.600 -0.448 0.000 0.934 169 K CA -0.546 55.514 56.287 -0.379 0.000 0.801 169 K CB 1.798 34.168 32.500 -0.217 0.000 1.137 169 K HN 0.624 nan 8.250 nan 0.000 0.424 170 C N 0.585 119.445 119.300 -0.732 0.000 2.971 170 C HA 0.660 5.120 4.460 -0.000 0.000 0.310 170 C C -0.181 174.651 174.990 -0.262 0.000 1.285 170 C CA -0.954 57.753 59.018 -0.518 0.000 1.593 170 C CB 1.779 29.123 27.740 -0.660 0.000 2.076 170 C HN 0.914 nan 8.230 nan 0.000 0.472 171 T N -1.293 113.253 114.554 -0.013 0.000 3.305 171 T HA 0.385 4.735 4.350 -0.000 0.000 0.348 171 T C -0.219 174.537 174.700 0.094 0.000 1.394 171 T CA -0.118 62.006 62.100 0.040 0.000 1.549 171 T CB 0.128 69.011 68.868 0.025 0.000 0.962 171 T HN 0.585 nan 8.240 nan 0.000 0.609 172 S N 2.291 118.049 115.700 0.098 0.000 2.587 172 S HA 0.594 5.064 4.470 -0.000 0.000 0.260 172 S C 1.259 175.973 174.600 0.190 0.000 1.353 172 S CA 0.055 58.327 58.200 0.120 0.000 0.995 172 S CB 0.811 64.017 63.200 0.009 0.000 0.912 172 S HN 1.036 nan 8.310 nan 0.000 0.568 173 T N -0.798 113.885 114.554 0.214 0.000 2.544 173 T HA 0.648 4.998 4.350 -0.000 0.000 0.192 173 T C -1.053 173.757 174.700 0.183 0.000 0.796 173 T CA -0.804 61.419 62.100 0.205 0.000 1.371 173 T CB 0.544 69.509 68.868 0.162 0.000 2.042 173 T HN 0.581 nan 8.240 nan 0.000 0.424 174 R N 1.462 122.065 120.500 0.172 0.000 2.647 174 R HA 0.637 4.977 4.340 -0.000 0.000 0.260 174 R C -3.249 173.149 176.300 0.164 0.000 1.154 174 R CA -1.102 55.075 56.100 0.128 0.000 1.029 174 R CB 0.995 31.342 30.300 0.078 0.000 1.262 174 R HN 0.474 nan 8.270 nan 0.000 0.437 189 E N 0.906 121.166 120.200 0.099 0.000 2.630 189 E HA 0.083 4.433 4.350 -0.000 0.000 0.294 189 E C -1.603 175.093 176.600 0.161 0.000 1.114 189 E CA -0.274 56.196 56.400 0.117 0.000 0.604 189 E CB 0.349 30.125 29.700 0.126 0.000 1.225 189 E HN 0.321 nan 8.360 nan 0.000 0.417 190 T N 4.368 119.004 114.554 0.137 0.000 2.961 190 T HA 0.312 4.662 4.350 -0.000 0.000 0.270 190 T C -0.983 173.865 174.700 0.247 0.000 0.926 190 T CA 0.083 62.275 62.100 0.153 0.000 1.112 190 T CB -0.477 68.453 68.868 0.104 0.000 0.926 190 T HN 0.307 nan 8.240 nan 0.000 0.612 191 F N 4.460 124.460 119.950 0.083 0.000 2.579 191 F HA 0.517 5.044 4.527 -0.000 0.000 0.325 191 F C -0.511 175.396 175.800 0.178 0.000 1.162 191 F CA -1.143 56.917 58.000 0.100 0.000 0.946 191 F CB 1.254 40.294 39.000 0.066 0.000 1.211 191 F HN 0.366 nan 8.300 nan 0.000 0.447 192 E N 4.242 124.501 120.200 0.098 0.000 2.504 192 E HA 0.713 5.063 4.350 -0.000 0.000 0.253 192 E C -1.002 175.609 176.600 0.017 0.000 1.151 192 E CA -0.270 56.127 56.400 -0.004 0.000 0.972 192 E CB 2.212 31.933 29.700 0.037 0.000 1.247 192 E HN 0.814 nan 8.360 nan 0.000 0.519 193 W N -2.369 118.729 121.300 -0.337 0.000 3.739 193 W HA 0.461 5.121 4.660 -0.000 0.000 0.282 193 W C -1.916 174.396 176.519 -0.345 0.000 1.202 193 W CA -0.867 56.273 57.345 -0.341 0.000 1.163 193 W CB -0.218 28.926 29.460 -0.526 0.000 1.289 193 W HN 0.563 nan 8.180 nan 0.000 0.571 194 T N 2.760 117.128 114.554 -0.310 0.000 3.011 194 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 194 T C -0.173 174.325 174.700 -0.337 0.000 0.997 194 T CA -0.444 61.421 62.100 -0.392 0.000 1.007 194 T CB 1.938 70.670 68.868 -0.227 0.000 1.017 194 T HN 0.726 nan 8.240 nan 0.000 0.443 195 V N 0.666 120.378 119.914 -0.338 0.000 2.834 195 V HA 0.800 4.920 4.120 -0.000 0.000 0.313 195 V C -0.380 175.639 176.094 -0.125 0.000 1.060 195 V CA -0.786 61.382 62.300 -0.220 0.000 0.989 195 V CB 1.797 33.472 31.823 -0.246 0.000 1.041 195 V HN 0.692 nan 8.190 nan 0.000 0.459 196 E N 2.036 122.145 120.200 -0.152 0.000 2.267 196 E HA 0.407 4.757 4.350 -0.000 0.000 0.248 196 E C -1.360 175.294 176.600 0.090 0.000 0.899 196 E CA -0.211 56.190 56.400 0.002 0.000 0.764 196 E CB 1.548 31.228 29.700 -0.035 0.000 1.227 196 E HN 0.692 nan 8.360 nan 0.000 0.421 197 F N 2.881 122.950 119.950 0.198 0.000 2.502 197 F HA 0.015 4.542 4.527 -0.000 0.000 0.371 197 F C 1.328 177.262 175.800 0.224 0.000 1.083 197 F CA -0.395 57.758 58.000 0.256 0.000 1.174 197 F CB 0.324 39.504 39.000 0.300 0.000 1.096 197 F HN 0.293 nan 8.300 nan 0.000 0.545 198 D N 1.320 121.910 120.400 0.317 0.000 2.433 198 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 198 D C 1.150 177.598 176.300 0.248 0.000 1.226 198 D CA -0.636 53.507 54.000 0.238 0.000 1.015 198 D CB 0.286 41.187 40.800 0.169 0.000 1.091 198 D HN 0.222 nan 8.370 nan 0.000 0.527 199 V N 0.077 120.108 119.914 0.195 0.000 2.251 199 V HA -0.380 3.740 4.120 -0.000 0.000 0.259 199 V C 2.392 178.583 176.094 0.161 0.000 1.078 199 V CA 3.252 65.665 62.300 0.188 0.000 1.072 199 V CB -1.487 30.410 31.823 0.122 0.000 0.681 199 V HN 0.799 nan 8.190 nan 0.000 0.454 200 A N -0.739 122.147 122.820 0.110 0.000 1.930 200 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 200 A C 2.115 179.742 177.584 0.072 0.000 1.176 200 A CA 1.273 53.347 52.037 0.061 0.000 0.632 200 A CB -0.429 18.588 19.000 0.028 0.000 0.819 200 A HN 0.682 nan 8.150 nan 0.000 0.445 201 E N 0.407 120.691 120.200 0.139 0.000 2.204 201 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 201 E C 2.056 178.841 176.600 0.309 0.000 0.990 201 E CA 1.220 57.743 56.400 0.204 0.000 0.821 201 E CB -0.200 29.654 29.700 0.257 0.000 0.750 201 E HN 0.552 nan 8.360 nan 0.000 0.477 202 S N 0.976 116.854 115.700 0.297 0.000 2.357 202 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 202 S C 1.168 175.787 174.600 0.032 0.000 1.031 202 S CA 0.095 58.404 58.200 0.181 0.000 0.982 202 S CB -0.138 63.215 63.200 0.256 0.000 0.853 202 S HN 0.192 nan 8.310 nan 0.000 0.458 206 Q N 0.796 120.571 119.800 -0.042 0.000 2.061 206 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 206 Q C 1.809 177.817 176.000 0.013 0.000 0.984 206 Q CA 1.936 57.722 55.803 -0.028 0.000 0.846 206 Q CB -0.020 28.686 28.738 -0.054 0.000 0.902 206 Q HN 0.406 nan 8.270 nan 0.000 0.421 207 R N -0.395 120.099 120.500 -0.010 0.000 2.189 207 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 207 R C 2.063 178.393 176.300 0.050 0.000 1.092 207 R CA 0.543 56.639 56.100 -0.006 0.000 0.989 207 R CB -1.110 29.168 30.300 -0.037 0.000 0.876 207 R HN 0.326 nan 8.270 nan 0.000 0.457 208 F N 1.558 121.482 119.950 -0.044 0.000 1.990 208 F HA -0.189 4.338 4.527 -0.000 0.000 0.294 208 F C 2.101 177.950 175.800 0.081 0.000 1.177 208 F CA 1.515 59.547 58.000 0.054 0.000 1.167 208 F CB -0.547 38.560 39.000 0.178 0.000 0.971 208 F HN -0.166 nan 8.300 nan 0.000 0.483 209 L N 0.002 121.329 121.223 0.174 0.000 2.034 209 L HA -0.343 3.997 4.340 -0.000 0.000 0.217 209 L C 2.401 179.262 176.870 -0.014 0.000 1.077 209 L CA 1.975 56.852 54.840 0.062 0.000 0.769 209 L CB -1.649 40.516 42.059 0.177 0.000 0.890 209 L HN 0.340 nan 8.230 nan 0.000 0.435 210 T N -0.724 113.833 114.554 0.006 0.000 2.565 210 T HA -0.323 4.027 4.350 -0.000 0.000 0.265 210 T C 1.808 176.502 174.700 -0.010 0.000 1.082 210 T CA 1.829 63.924 62.100 -0.008 0.000 1.173 210 T CB -0.256 68.594 68.868 -0.031 0.000 0.864 210 T HN 0.411 nan 8.240 nan 0.000 0.425 211 Q N -0.084 119.697 119.800 -0.032 0.000 2.500 211 Q HA 0.049 4.389 4.340 -0.000 0.000 0.213 211 Q C 2.418 178.478 176.000 0.100 0.000 0.974 211 Q CA 0.729 56.566 55.803 0.056 0.000 0.918 211 Q CB -0.139 28.663 28.738 0.107 0.000 0.980 211 Q HN 0.561 nan 8.270 nan 0.000 0.505 212 A N 0.805 123.571 122.820 -0.090 0.000 1.843 212 A HA -0.109 4.210 4.320 -0.000 0.000 0.213 212 A C 1.983 179.589 177.584 0.038 0.000 1.202 212 A CA 0.582 52.538 52.037 -0.135 0.000 0.607 212 A CB -0.652 18.241 19.000 -0.179 0.000 0.847 212 A HN 0.315 nan 8.150 nan 0.000 0.445 213 L N -1.188 120.074 121.223 0.065 0.000 2.042 213 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 213 L C 2.670 179.626 176.870 0.144 0.000 1.076 213 L CA 2.173 57.072 54.840 0.097 0.000 0.749 213 L CB -0.516 41.598 42.059 0.092 0.000 0.893 213 L HN 0.694 nan 8.230 nan 0.000 0.432 214 H N -1.292 117.804 119.070 0.043 0.000 2.290 214 H HA -0.254 4.302 4.556 -0.000 0.000 0.298 214 H C 1.976 177.321 175.328 0.029 0.000 1.087 214 H CA 2.444 58.513 56.048 0.035 0.000 1.291 214 H CB -0.190 29.459 29.762 -0.188 0.000 1.369 214 H HN 0.278 nan 8.280 nan 0.000 0.492 215 Y N -0.522 119.815 120.300 0.061 0.000 2.286 215 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 215 Y C 2.593 178.465 175.900 -0.047 0.000 1.124 215 Y CA 1.264 59.349 58.100 -0.025 0.000 1.178 215 Y CB -0.367 38.054 38.460 -0.065 0.000 1.010 215 Y HN 0.279 nan 8.280 nan 0.000 0.536 216 N N -0.668 118.107 118.700 0.125 0.000 2.166 216 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 216 N C 1.537 177.050 175.510 0.005 0.000 1.019 216 N CA 1.779 54.883 53.050 0.089 0.000 0.856 216 N CB -0.222 38.335 38.487 0.116 0.000 0.993 216 N HN 0.137 nan 8.380 nan 0.000 0.426 217 T N -0.904 113.631 114.554 -0.032 0.000 3.051 217 T HA 0.096 4.446 4.350 -0.000 0.000 0.269 217 T C 0.919 175.429 174.700 -0.318 0.000 1.127 217 T CA 0.894 62.894 62.100 -0.167 0.000 1.107 217 T CB -0.527 68.243 68.868 -0.162 0.000 0.898 217 T HN 0.457 nan 8.240 nan 0.000 0.517 218 G N 1.032 109.710 108.800 -0.203 0.000 2.326 218 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.286 218 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.286 218 G C 0.322 175.035 174.900 -0.312 0.000 1.096 218 G CA -0.347 44.640 45.100 -0.189 0.000 1.003 218 G HN 0.483 nan 8.290 nan 0.000 0.503 219 F N 0.305 120.039 119.950 -0.359 0.000 2.811 219 F HA 0.463 4.990 4.527 -0.000 0.000 0.301 219 F C 2.065 177.710 175.800 -0.258 0.000 1.151 219 F CA 0.985 58.743 58.000 -0.403 0.000 1.412 219 F CB 0.119 38.620 39.000 -0.832 0.000 1.113 219 F HN 0.544 nan 8.300 nan 0.000 0.579 220 A N -0.096 122.698 122.820 -0.043 0.000 3.337 220 A HA 0.795 5.115 4.320 -0.000 0.000 0.173 220 A C 0.438 178.039 177.584 0.028 0.000 1.986 220 A CA -0.174 51.885 52.037 0.036 0.000 0.954 220 A CB 0.333 19.414 19.000 0.135 0.000 1.899 220 A HN 0.251 nan 8.150 nan 0.000 0.732 221 R N 0.000 120.528 120.500 0.047 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.116 56.100 0.027 0.000 0.921 221 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535