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 2aqs_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEE EGELTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.575 177.584 -0.016 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 32 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 33 S N 0.739 116.427 115.700 -0.020 0.000 2.588 33 S HA 0.852 5.277 4.470 -0.075 0.000 0.269 33 S C -1.195 173.385 174.600 -0.034 0.000 1.157 33 S CA -0.705 57.475 58.200 -0.033 0.000 0.824 33 S CB 1.137 64.321 63.200 -0.027 0.000 1.126 33 S HN 1.075 nan 8.310 nan 0.000 0.464 34 I N 1.167 121.709 120.570 -0.047 0.000 2.439 34 I HA 0.414 4.539 4.170 -0.075 0.000 0.285 34 I C -0.367 175.734 176.117 -0.027 0.000 1.021 34 I CA -0.283 60.994 61.300 -0.038 0.000 1.091 34 I CB 1.877 39.848 38.000 -0.048 0.000 1.242 34 I HN 0.798 nan 8.210 nan 0.000 0.439 35 E N 6.271 126.464 120.200 -0.012 0.000 2.115 35 E HA 0.412 4.717 4.350 -0.075 0.000 0.282 35 E C -1.341 175.264 176.600 0.009 0.000 0.987 35 E CA -0.558 55.843 56.400 0.001 0.000 0.797 35 E CB 1.394 31.095 29.700 0.001 0.000 1.086 35 E HN 0.332 nan 8.360 nan 0.000 0.397 36 V N 5.841 125.772 119.914 0.028 0.000 2.394 36 V HA 0.220 4.295 4.120 -0.075 0.000 0.282 36 V C 0.182 176.297 176.094 0.034 0.000 1.031 36 V CA -0.810 61.512 62.300 0.037 0.000 0.881 36 V CB 1.390 33.257 31.823 0.073 0.000 0.982 36 V HN 0.576 nan 8.190 nan 0.000 0.451 37 K N 3.832 124.243 120.400 0.018 0.000 2.312 37 K HA 0.475 4.750 4.320 -0.075 0.000 0.287 37 K C -0.656 175.950 176.600 0.010 0.000 1.062 37 K CA -0.147 56.146 56.287 0.010 0.000 0.934 37 K CB 1.670 34.170 32.500 0.000 0.000 1.027 37 K HN 0.451 nan 8.250 nan 0.000 0.478 38 V N 3.711 123.630 119.914 0.007 0.000 2.581 38 V HA 0.350 4.425 4.120 -0.075 0.000 0.303 38 V C -0.073 176.009 176.094 -0.019 0.000 1.041 38 V CA -0.833 61.466 62.300 -0.001 0.000 0.907 38 V CB 1.823 33.651 31.823 0.007 0.000 0.994 38 V HN 0.638 nan 8.190 nan 0.000 0.442 39 Q N 2.046 121.828 119.800 -0.030 0.000 2.372 39 Q HA 0.432 4.727 4.340 -0.075 0.000 0.273 39 Q C -0.989 174.980 176.000 -0.052 0.000 1.078 39 Q CA -0.684 55.097 55.803 -0.038 0.000 0.806 39 Q CB 3.089 31.808 28.738 -0.033 0.000 1.332 39 Q HN 0.770 nan 8.270 nan 0.000 0.435 40 Q N 2.466 122.233 119.800 -0.055 0.000 2.304 40 Q HA 0.297 4.592 4.340 -0.075 0.000 0.260 40 Q C -1.115 174.851 176.000 -0.057 0.000 0.965 40 Q CA -0.176 55.587 55.803 -0.066 0.000 0.898 40 Q CB 0.603 29.303 28.738 -0.064 0.000 1.196 40 Q HN 0.527 nan 8.270 nan 0.000 0.402 41 L N 3.459 124.644 121.223 -0.064 0.000 2.371 41 L HA 0.382 4.677 4.340 -0.075 0.000 0.272 41 L C -0.444 176.400 176.870 -0.043 0.000 1.124 41 L CA -0.131 54.676 54.840 -0.054 0.000 0.816 41 L CB 0.859 42.878 42.059 -0.066 0.000 1.129 41 L HN 0.774 nan 8.230 nan 0.000 0.448 42 D N 2.212 122.592 120.400 -0.035 0.000 2.492 42 D HA 0.188 4.783 4.640 -0.075 0.000 0.229 42 D C -2.174 174.113 176.300 -0.022 0.000 1.345 42 D CA -0.739 53.245 54.000 -0.027 0.000 0.912 42 D CB 1.259 42.044 40.800 -0.025 0.000 1.526 42 D HN 0.065 nan 8.370 nan 0.000 0.505 43 P HA -0.116 nan 4.420 nan 0.000 0.224 43 P C 0.944 178.235 177.300 -0.014 0.000 1.142 43 P CA 0.606 63.696 63.100 -0.017 0.000 0.778 43 P CB 0.426 32.117 31.700 -0.015 0.000 0.764 44 V N -0.564 119.342 119.914 -0.013 0.000 2.523 44 V HA -0.063 4.012 4.120 -0.075 0.000 0.226 44 V C 1.873 177.960 176.094 -0.012 0.000 1.107 44 V CA 1.401 63.695 62.300 -0.011 0.000 1.121 44 V CB -1.154 30.663 31.823 -0.010 0.000 0.753 44 V HN 0.023 nan 8.190 nan 0.000 0.497 45 N N 0.187 118.879 118.700 -0.012 0.000 2.396 45 N HA 0.246 4.941 4.740 -0.075 0.000 0.180 45 N C 0.685 176.186 175.510 -0.014 0.000 1.028 45 N CA 0.708 53.750 53.050 -0.012 0.000 0.893 45 N CB 0.223 38.703 38.487 -0.012 0.000 0.967 45 N HN 0.633 nan 8.380 nan 0.000 0.440 46 G N 0.402 109.192 108.800 -0.016 0.000 2.440 46 G HA2 -0.146 3.769 3.960 -0.075 0.000 0.684 46 G HA3 -0.146 3.769 3.960 -0.075 0.000 0.684 46 G C -1.550 173.338 174.900 -0.021 0.000 1.309 46 G CA -0.965 44.124 45.100 -0.018 0.000 0.931 46 G HN 0.047 nan 8.290 nan 0.000 0.612 47 N N 0.379 119.065 118.700 -0.023 0.000 2.463 47 N HA 0.619 5.314 4.740 -0.075 0.000 0.270 47 N C -0.358 175.136 175.510 -0.026 0.000 1.205 47 N CA -0.178 52.855 53.050 -0.028 0.000 0.974 47 N CB 1.141 39.610 38.487 -0.030 0.000 1.197 47 N HN 0.491 nan 8.380 nan 0.000 0.504 48 K N 0.939 121.321 120.400 -0.030 0.000 2.378 48 K HA 0.295 4.570 4.320 -0.075 0.000 0.252 48 K C -1.165 175.418 176.600 -0.029 0.000 0.931 48 K CA -0.683 55.588 56.287 -0.027 0.000 0.794 48 K CB 1.650 34.133 32.500 -0.028 0.000 1.181 48 K HN 0.393 nan 8.250 nan 0.000 0.425 49 D N 2.127 122.512 120.400 -0.024 0.000 2.434 49 D HA 0.004 4.599 4.640 -0.075 0.000 0.252 49 D C 1.079 177.363 176.300 -0.027 0.000 1.185 49 D CA 0.133 54.120 54.000 -0.023 0.000 0.886 49 D CB 1.010 41.800 40.800 -0.018 0.000 1.148 49 D HN 0.309 nan 8.370 nan 0.000 0.483 50 V N -0.181 119.714 119.914 -0.031 0.000 3.380 50 V HA 0.555 4.630 4.120 -0.075 0.000 0.307 50 V C 0.868 176.943 176.094 -0.030 0.000 1.434 50 V CA 0.440 62.718 62.300 -0.037 0.000 1.075 50 V CB -0.028 31.763 31.823 -0.054 0.000 0.954 50 V HN 0.778 nan 8.190 nan 0.000 0.444 51 G N 0.915 109.703 108.800 -0.020 0.000 2.297 51 G HA2 0.280 4.195 3.960 -0.075 0.000 0.209 51 G HA3 0.280 4.195 3.960 -0.075 0.000 0.209 51 G C -0.237 174.662 174.900 -0.002 0.000 1.267 51 G CA 0.315 45.408 45.100 -0.012 0.000 1.127 51 G HN 1.404 nan 8.290 nan 0.000 0.498 52 T N -3.353 111.205 114.554 0.007 0.000 2.838 52 T HA 0.784 5.089 4.350 -0.075 0.000 0.292 52 T C -1.195 173.532 174.700 0.046 0.000 1.113 52 T CA -0.257 61.858 62.100 0.025 0.000 1.008 52 T CB 2.129 71.010 68.868 0.022 0.000 1.259 52 T HN 1.634 nan 8.240 nan 0.000 0.520 53 V N 1.288 121.250 119.914 0.080 0.000 2.569 53 V HA 0.542 4.617 4.120 -0.075 0.000 0.301 53 V C -0.368 175.791 176.094 0.108 0.000 1.044 53 V CA -0.650 61.733 62.300 0.139 0.000 0.874 53 V CB 2.001 33.985 31.823 0.268 0.000 1.002 53 V HN 1.169 nan 8.190 nan 0.000 0.424 54 T N 6.437 121.037 114.554 0.077 0.000 2.767 54 T HA 0.651 4.956 4.350 -0.075 0.000 0.284 54 T C -0.175 174.497 174.700 -0.046 0.000 0.973 54 T CA -0.120 61.990 62.100 0.017 0.000 0.996 54 T CB 0.867 69.742 68.868 0.011 0.000 0.927 54 T HN 0.393 nan 8.240 nan 0.000 0.456 55 I N 3.917 124.407 120.570 -0.134 0.000 2.336 55 I HA 0.460 4.585 4.170 -0.075 0.000 0.292 55 I C 0.714 176.707 176.117 -0.206 0.000 0.991 55 I CA -0.611 60.492 61.300 -0.329 0.000 1.227 55 I CB 1.443 39.177 38.000 -0.442 0.000 1.366 55 I HN 0.677 nan 8.210 nan 0.000 0.466 56 T N 1.128 115.564 114.554 -0.196 0.000 2.887 56 T HA 0.525 4.830 4.350 -0.075 0.000 0.292 56 T C -0.642 174.011 174.700 -0.078 0.000 1.087 56 T CA -1.041 61.002 62.100 -0.096 0.000 1.009 56 T CB 1.979 70.821 68.868 -0.044 0.000 1.203 56 T HN 0.461 nan 8.240 nan 0.000 0.518 57 E N 0.738 120.919 120.200 -0.032 0.000 2.191 57 E HA 0.587 4.892 4.350 -0.075 0.000 0.278 57 E C -0.276 176.330 176.600 0.010 0.000 0.972 57 E CA -0.749 55.646 56.400 -0.008 0.000 0.804 57 E CB 1.622 31.325 29.700 0.005 0.000 1.110 57 E HN 0.802 nan 8.360 nan 0.000 0.394 58 S N 1.340 117.055 115.700 0.024 0.000 2.709 58 S HA 0.273 4.698 4.470 -0.075 0.000 0.302 58 S C 0.292 174.882 174.600 -0.017 0.000 1.127 58 S CA -0.860 57.366 58.200 0.042 0.000 0.905 58 S CB 1.140 64.409 63.200 0.115 0.000 1.151 58 S HN 0.576 nan 8.310 nan 0.000 0.510 59 N N -0.714 117.938 118.700 -0.080 0.000 2.571 59 N HA 0.070 4.765 4.740 -0.075 0.000 0.189 59 N C -0.378 174.738 175.510 -0.657 0.000 1.154 59 N CA 0.736 53.574 53.050 -0.354 0.000 0.907 59 N CB -0.157 38.054 38.487 -0.460 0.000 0.977 59 N HN 0.576 nan 8.380 nan 0.000 0.449 60 Y N -0.595 119.721 120.300 0.025 0.000 2.626 60 Y HA 0.375 4.879 4.550 -0.076 0.000 0.248 60 Y C 0.963 176.891 175.900 0.047 0.000 1.147 60 Y CA -0.391 57.728 58.100 0.032 0.000 1.219 60 Y CB 1.201 39.683 38.460 0.037 0.000 1.279 60 Y HN -0.068 nan 8.280 nan 0.000 0.541 61 G N -0.055 108.813 108.800 0.114 0.000 2.353 61 G HA2 0.002 3.917 3.960 -0.075 0.000 0.424 61 G HA3 0.002 3.917 3.960 -0.075 0.000 0.424 61 G C -1.448 173.521 174.900 0.114 0.000 1.320 61 G CA -1.312 43.855 45.100 0.111 0.000 0.995 61 G HN 0.005 nan 8.290 nan 0.000 0.580 62 L N 0.011 121.312 121.223 0.130 0.000 2.416 62 L HA 0.471 4.766 4.340 -0.075 0.000 0.272 62 L C 0.493 177.436 176.870 0.123 0.000 1.161 62 L CA -0.656 54.221 54.840 0.061 0.000 0.845 62 L CB 1.020 43.089 42.059 0.018 0.000 1.119 62 L HN 0.368 nan 8.230 nan 0.000 0.464 63 V N 3.553 123.462 119.914 -0.008 0.000 2.435 63 V HA 0.348 4.423 4.120 -0.075 0.000 0.290 63 V C -0.426 175.641 176.094 -0.045 0.000 1.030 63 V CA -0.399 61.964 62.300 0.105 0.000 0.881 63 V CB 1.477 33.354 31.823 0.090 0.000 0.983 63 V HN 0.338 nan 8.190 nan 0.000 0.445 64 F N 2.098 122.142 119.950 0.157 0.000 2.361 64 F HA 0.475 4.959 4.527 -0.072 0.000 0.364 64 F C 0.733 176.631 175.800 0.163 0.000 1.117 64 F CA -0.481 57.635 58.000 0.193 0.000 1.071 64 F CB 1.596 40.794 39.000 0.331 0.000 1.188 64 F HN 0.326 nan 8.300 nan 0.000 0.464 65 T N 5.873 120.552 114.554 0.208 0.000 2.801 65 T HA 0.329 4.634 4.350 -0.075 0.000 0.306 65 T C -2.548 172.221 174.700 0.114 0.000 1.020 65 T CA -1.418 60.765 62.100 0.137 0.000 0.948 65 T CB 1.065 69.981 68.868 0.079 0.000 0.962 65 T HN 0.222 nan 8.240 nan 0.000 0.465 66 P HA 0.437 nan 4.420 nan 0.000 0.279 66 P C -0.822 176.490 177.300 0.019 0.000 1.252 66 P CA -0.386 62.736 63.100 0.037 0.000 0.811 66 P CB 1.124 32.801 31.700 -0.039 0.000 1.035 67 D N 1.473 121.878 120.400 0.009 0.000 2.978 67 D HA 0.324 4.919 4.640 -0.075 0.000 0.268 67 D C -0.916 175.379 176.300 -0.009 0.000 1.252 67 D CA -0.119 53.882 54.000 0.003 0.000 0.771 67 D CB -0.529 40.277 40.800 0.010 0.000 1.361 67 D HN 0.175 nan 8.370 nan 0.000 0.558 68 L N 1.145 122.354 121.223 -0.024 0.000 2.322 68 L HA 0.674 4.969 4.340 -0.075 0.000 0.269 68 L C 0.142 176.990 176.870 -0.036 0.000 1.012 68 L CA -0.814 54.003 54.840 -0.038 0.000 0.815 68 L CB 1.855 43.874 42.059 -0.067 0.000 1.295 68 L HN 0.201 nan 8.230 nan 0.000 0.438 69 Q N -0.366 119.410 119.800 -0.040 0.000 2.534 69 Q HA 0.573 4.868 4.340 -0.075 0.000 0.290 69 Q C 0.056 176.029 176.000 -0.045 0.000 0.991 69 Q CA -0.449 55.332 55.803 -0.036 0.000 0.783 69 Q CB 1.928 30.651 28.738 -0.025 0.000 1.470 69 Q HN 0.757 nan 8.270 nan 0.000 0.406 70 G N 0.366 109.140 108.800 -0.044 0.000 2.143 70 G HA2 -0.226 3.689 3.960 -0.075 0.000 0.248 70 G HA3 -0.226 3.689 3.960 -0.075 0.000 0.248 70 G C -0.364 174.499 174.900 -0.062 0.000 0.991 70 G CA 0.485 45.556 45.100 -0.048 0.000 0.689 70 G HN 0.412 nan 8.290 nan 0.000 0.522 71 L N 0.859 122.039 121.223 -0.073 0.000 2.334 71 L HA 0.665 4.960 4.340 -0.075 0.000 0.270 71 L C 1.265 178.099 176.870 -0.060 0.000 1.018 71 L CA -0.517 54.264 54.840 -0.099 0.000 0.811 71 L CB 1.713 43.675 42.059 -0.163 0.000 1.271 71 L HN 0.352 nan 8.230 nan 0.000 0.443 72 S N -0.260 115.416 115.700 -0.039 0.000 2.549 72 S HA 0.137 4.562 4.470 -0.075 0.000 0.279 72 S C -0.148 174.544 174.600 0.153 0.000 1.321 72 S CA -0.863 57.362 58.200 0.042 0.000 1.054 72 S CB 0.558 63.808 63.200 0.083 0.000 0.899 72 S HN 0.639 nan 8.310 nan 0.000 0.497 73 E N 2.157 122.401 120.200 0.073 0.000 2.418 73 E HA 0.483 4.788 4.350 -0.075 0.000 0.261 73 E C 0.590 177.243 176.600 0.089 0.000 1.070 73 E CA -0.458 55.994 56.400 0.086 0.000 0.931 73 E CB -0.049 29.674 29.700 0.038 0.000 0.954 73 E HN 1.268 nan 8.360 nan 0.000 0.439 74 G N 0.788 109.608 108.800 0.034 0.000 2.371 74 G HA2 -0.033 3.882 3.960 -0.075 0.000 0.663 74 G HA3 -0.033 3.882 3.960 -0.075 0.000 0.663 74 G C -1.085 173.684 174.900 -0.218 0.000 1.311 74 G CA -0.684 44.348 45.100 -0.113 0.000 0.985 74 G HN 0.534 nan 8.290 nan 0.000 0.566 75 L N 1.516 122.585 121.223 -0.256 0.000 2.305 75 L HA 0.498 4.793 4.340 -0.075 0.000 0.281 75 L C 0.120 176.758 176.870 -0.387 0.000 1.085 75 L CA -0.703 54.023 54.840 -0.190 0.000 0.813 75 L CB 0.891 42.903 42.059 -0.079 0.000 1.157 75 L HN 0.556 nan 8.230 nan 0.000 0.436 76 H N 2.206 121.265 119.070 -0.019 0.000 2.538 76 H HA 0.232 4.743 4.556 -0.075 0.000 0.353 76 H C 0.091 175.414 175.328 -0.008 0.000 1.109 76 H CA -0.694 55.347 56.048 -0.012 0.000 1.192 76 H CB 1.983 31.724 29.762 -0.036 0.000 1.555 76 H HN 0.736 nan 8.280 nan 0.000 0.518 77 G N 1.823 110.693 108.800 0.117 0.000 2.353 77 G HA2 0.122 4.037 3.960 -0.075 0.000 0.239 77 G HA3 0.122 4.037 3.960 -0.075 0.000 0.239 77 G C -0.919 173.934 174.900 -0.078 0.000 1.295 77 G CA 0.192 45.273 45.100 -0.031 0.000 0.884 77 G HN 0.354 nan 8.290 nan 0.000 0.537 78 F N 3.117 122.741 119.950 -0.544 0.000 2.612 78 F HA 0.519 4.991 4.527 -0.091 0.000 0.332 78 F C -0.456 175.045 175.800 -0.499 0.000 1.167 78 F CA -1.306 56.451 58.000 -0.405 0.000 0.970 78 F CB 1.156 40.052 39.000 -0.174 0.000 1.234 78 F HN 0.656 nan 8.300 nan 0.000 0.453 79 H N 4.717 123.739 119.070 -0.079 0.000 2.980 79 H HA 0.595 5.102 4.556 -0.083 0.000 0.367 79 H C -0.894 174.330 175.328 -0.174 0.000 1.206 79 H CA -1.111 54.797 56.048 -0.234 0.000 1.126 79 H CB 2.078 31.612 29.762 -0.381 0.000 1.838 79 H HN 0.391 nan 8.280 nan 0.000 0.552 80 I N 2.606 123.148 120.570 -0.047 0.000 2.342 80 I HA 0.154 4.279 4.170 -0.075 0.000 0.291 80 I C 0.098 176.263 176.117 0.080 0.000 1.010 80 I CA -0.179 61.117 61.300 -0.006 0.000 1.308 80 I CB 0.444 38.416 38.000 -0.047 0.000 1.400 80 I HN 0.487 nan 8.210 nan 0.000 0.488 81 H N 4.970 124.029 119.070 -0.019 0.000 2.525 81 H HA 0.143 4.668 4.556 -0.051 0.000 0.340 81 H C 0.515 175.866 175.328 0.038 0.000 1.168 81 H CA -0.571 55.507 56.048 0.049 0.000 1.247 81 H CB 1.922 31.726 29.762 0.070 0.000 1.568 81 H HN 0.659 nan 8.280 nan 0.000 0.536 82 E N 1.532 121.847 120.200 0.192 0.000 2.058 82 E HA -0.146 4.159 4.350 -0.075 0.000 0.194 82 E C -0.269 176.492 176.600 0.268 0.000 0.997 82 E CA 0.903 57.439 56.400 0.227 0.000 0.801 82 E CB 0.053 29.876 29.700 0.204 0.000 0.746 82 E HN 0.394 nan 8.360 nan 0.000 0.450 83 N N 2.167 120.971 118.700 0.173 0.000 2.498 83 N HA 0.147 4.842 4.740 -0.075 0.000 0.287 83 N C -2.260 173.283 175.510 0.054 0.000 1.097 83 N CA -2.060 51.051 53.050 0.102 0.000 0.973 83 N CB 1.117 39.648 38.487 0.073 0.000 1.153 83 N HN 0.075 nan 8.380 nan 0.000 0.472 84 P HA 0.057 nan 4.420 nan 0.000 0.228 84 P C -0.654 176.635 177.300 -0.018 0.000 1.748 84 P CA 0.179 63.259 63.100 -0.033 0.000 0.909 84 P CB -0.018 31.636 31.700 -0.076 0.000 1.882 85 S N -0.255 115.442 115.700 -0.005 0.000 2.536 85 S HA 0.387 4.812 4.470 -0.075 0.000 0.271 85 S C 0.061 174.649 174.600 -0.019 0.000 1.134 85 S CA -0.420 57.773 58.200 -0.011 0.000 0.897 85 S CB 0.918 64.116 63.200 -0.004 0.000 1.094 85 S HN 0.190 nan 8.310 nan 0.000 0.473 86 c N 2.842 121.425 118.600 -0.028 0.000 3.125 86 c HA 0.425 4.950 4.570 -0.075 0.000 0.284 86 c C 0.371 174.438 174.090 -0.039 0.000 1.386 86 c CA -0.478 55.825 56.329 -0.044 0.000 1.763 86 c CB -1.031 41.451 42.510 -0.046 0.000 2.377 86 c HN 0.734 nan 8.230 nan 0.000 0.620 87 E N 3.375 123.559 120.200 -0.026 0.000 2.398 87 E HA 0.166 4.471 4.350 -0.075 0.000 0.263 87 E C -2.161 174.427 176.600 -0.021 0.000 1.046 87 E CA -1.185 55.203 56.400 -0.021 0.000 0.908 87 E CB 0.424 30.116 29.700 -0.014 0.000 0.963 87 E HN 0.313 nan 8.360 nan 0.000 0.431 88 P HA 0.175 nan 4.420 nan 0.000 0.276 88 P C -0.693 176.602 177.300 -0.009 0.000 1.244 88 P CA -0.289 62.801 63.100 -0.017 0.000 0.801 88 P CB 1.043 32.733 31.700 -0.017 0.000 1.006 89 K N 1.113 121.511 120.400 -0.005 0.000 2.443 89 K HA 0.185 4.460 4.320 -0.075 0.000 0.252 89 K C -0.333 176.268 176.600 0.001 0.000 0.933 89 K CA -0.620 55.668 56.287 0.000 0.000 0.792 89 K CB 1.524 34.027 32.500 0.006 0.000 1.185 89 K HN 0.311 nan 8.250 nan 0.000 0.425 90 E N 3.600 123.801 120.200 0.001 0.000 2.376 90 E HA -0.044 4.261 4.350 -0.075 0.000 0.266 90 E C -1.268 175.334 176.600 0.003 0.000 1.009 90 E CA 0.554 56.955 56.400 0.001 0.000 0.902 90 E CB 0.924 30.625 29.700 0.000 0.000 0.972 90 E HN 0.713 nan 8.360 nan 0.000 0.439 91 E N 4.163 124.365 120.200 0.003 0.000 2.294 91 E HA 0.143 4.448 4.350 -0.075 0.000 0.272 91 E C -1.035 175.567 176.600 0.003 0.000 0.896 91 E CA -0.325 56.077 56.400 0.004 0.000 0.802 91 E CB 0.486 30.190 29.700 0.006 0.000 1.267 91 E HN 0.560 nan 8.360 nan 0.000 0.406 92 E N 2.789 122.990 120.200 0.002 0.000 2.340 92 E HA -0.274 4.031 4.350 -0.075 0.000 0.240 92 E C 0.620 177.221 176.600 0.001 0.000 1.154 92 E CA 0.689 57.090 56.400 0.001 0.000 0.717 92 E CB -1.537 28.164 29.700 0.001 0.000 1.250 92 E HN 1.148 nan 8.360 nan 0.000 0.386 93 G N -0.095 108.706 108.800 0.001 0.000 2.189 93 G HA2 -0.364 3.551 3.960 -0.075 0.000 0.267 93 G HA3 -0.364 3.551 3.960 -0.075 0.000 0.267 93 G C 0.045 174.945 174.900 0.000 0.000 0.975 93 G CA 0.968 46.068 45.100 0.000 0.000 0.644 93 G HN 0.409 nan 8.290 nan 0.000 0.537 94 E N -0.879 119.321 120.200 0.001 0.000 2.212 94 E HA 0.581 4.886 4.350 -0.075 0.000 0.268 94 E C -0.706 175.894 176.600 -0.000 0.000 0.902 94 E CA -1.117 55.284 56.400 0.000 0.000 0.779 94 E CB 1.974 31.674 29.700 0.001 0.000 1.172 94 E HN 0.095 nan 8.360 nan 0.000 0.409 95 L N 3.083 124.305 121.223 -0.002 0.000 2.389 95 L HA 0.190 4.485 4.340 -0.075 0.000 0.265 95 L C -0.622 176.246 176.870 -0.004 0.000 1.167 95 L CA 0.190 55.028 54.840 -0.003 0.000 1.045 95 L CB -0.074 41.982 42.059 -0.005 0.000 1.351 95 L HN 0.408 nan 8.230 nan 0.000 0.419 96 T N 3.832 118.385 114.554 -0.002 0.000 2.834 96 T HA 0.446 4.752 4.350 -0.075 0.000 0.298 96 T C 0.567 175.261 174.700 -0.009 0.000 0.966 96 T CA 0.017 62.116 62.100 -0.002 0.000 1.141 96 T CB 0.676 69.548 68.868 0.006 0.000 0.905 96 T HN 0.735 nan 8.240 nan 0.000 0.535 97 A N 2.699 125.509 122.820 -0.017 0.000 2.462 97 A HA 0.549 4.824 4.320 -0.075 0.000 0.243 97 A C 1.645 179.202 177.584 -0.045 0.000 1.076 97 A CA 0.034 52.053 52.037 -0.031 0.000 0.773 97 A CB -0.630 18.348 19.000 -0.038 0.000 1.010 97 A HN 1.556 nan 8.150 nan 0.000 0.493 98 G N 0.668 109.435 108.800 -0.055 0.000 2.186 98 G HA2 -0.249 3.666 3.960 -0.075 0.000 0.266 98 G HA3 -0.249 3.666 3.960 -0.075 0.000 0.266 98 G C 0.787 175.652 174.900 -0.057 0.000 0.982 98 G CA 0.462 45.515 45.100 -0.078 0.000 0.670 98 G HN 0.903 nan 8.290 nan 0.000 0.533 99 L N 0.872 122.082 121.223 -0.022 0.000 2.275 99 L HA 0.046 4.341 4.340 -0.075 0.000 0.215 99 L C 2.668 179.549 176.870 0.019 0.000 1.119 99 L CA 2.536 57.381 54.840 0.009 0.000 0.790 99 L CB -1.317 40.750 42.059 0.014 0.000 0.919 99 L HN 0.369 nan 8.230 nan 0.000 0.443 100 G N -1.050 107.752 108.800 0.004 0.000 2.498 100 G HA2 -0.167 3.748 3.960 -0.075 0.000 0.219 100 G HA3 -0.167 3.748 3.960 -0.075 0.000 0.219 100 G C 1.534 176.450 174.900 0.026 0.000 1.119 100 G CA 0.652 45.760 45.100 0.012 0.000 0.766 100 G HN 0.517 nan 8.290 nan 0.000 0.552 101 A N -0.296 122.536 122.820 0.021 0.000 2.167 101 A HA 0.496 4.771 4.320 -0.075 0.000 0.214 101 A C 1.753 179.425 177.584 0.147 0.000 1.151 101 A CA 1.402 53.470 52.037 0.052 0.000 0.735 101 A CB -0.544 18.436 19.000 -0.034 0.000 0.802 101 A HN 1.709 nan 8.150 nan 0.000 0.467 102 G N -1.963 106.922 108.800 0.141 0.000 2.642 102 G HA2 0.207 4.122 3.960 -0.075 0.000 0.231 102 G HA3 0.207 4.122 3.960 -0.075 0.000 0.231 102 G C 0.526 175.589 174.900 0.271 0.000 1.338 102 G CA -0.260 44.936 45.100 0.160 0.000 0.883 102 G HN 1.368 nan 8.290 nan 0.000 0.570 103 G N -2.009 106.876 108.800 0.142 0.000 2.510 103 G HA2 0.580 4.495 3.960 -0.075 0.000 0.280 103 G HA3 0.580 4.495 3.960 -0.075 0.000 0.280 103 G C 0.082 174.907 174.900 -0.125 0.000 1.386 103 G CA -0.097 45.029 45.100 0.043 0.000 1.047 103 G HN 0.895 nan 8.290 nan 0.000 0.527 104 H N -1.124 117.617 119.070 -0.548 0.000 2.848 104 H HA 0.006 4.512 4.556 -0.084 0.000 0.341 104 H C -0.419 174.697 175.328 -0.354 0.000 1.060 104 H CA -0.647 55.015 56.048 -0.644 0.000 1.444 104 H CB 0.949 30.238 29.762 -0.788 0.000 1.446 104 H HN 0.456 nan 8.280 nan 0.000 0.583 105 W N 4.706 125.836 121.300 -0.282 0.000 2.397 105 W HA -0.017 4.596 4.660 -0.077 0.000 0.327 105 W C -0.321 176.090 176.519 -0.180 0.000 1.421 105 W CA -0.299 56.902 57.345 -0.240 0.000 1.288 105 W CB -0.009 29.262 29.460 -0.315 0.000 1.312 105 W HN 0.568 nan 8.180 nan 0.000 0.559 106 D N 8.094 128.328 120.400 -0.278 0.000 2.846 106 D HA 0.195 4.790 4.640 -0.075 0.000 0.279 106 D C -1.229 174.898 176.300 -0.288 0.000 1.222 106 D CA -1.192 52.636 54.000 -0.287 0.000 0.769 106 D CB 0.778 41.516 40.800 -0.104 0.000 1.299 106 D HN 0.182 nan 8.370 nan 0.000 0.537 107 P HA -0.126 nan 4.420 nan 0.000 0.222 107 P C 0.631 177.830 177.300 -0.168 0.000 1.147 107 P CA 0.718 63.651 63.100 -0.277 0.000 0.790 107 P CB 0.407 31.889 31.700 -0.364 0.000 0.780 108 K N -0.863 119.422 120.400 -0.192 0.000 2.374 108 K HA 0.265 4.540 4.320 -0.075 0.000 0.196 108 K C 0.962 177.519 176.600 -0.071 0.000 1.023 108 K CA 0.399 56.618 56.287 -0.113 0.000 1.103 108 K CB -0.174 32.254 32.500 -0.120 0.000 0.848 108 K HN 0.090 nan 8.250 nan 0.000 0.528 109 G N 1.682 110.443 108.800 -0.064 0.000 2.323 109 G HA2 -0.333 3.582 3.960 -0.075 0.000 0.292 109 G HA3 -0.333 3.582 3.960 -0.075 0.000 0.292 109 G C 0.772 175.663 174.900 -0.015 0.000 1.040 109 G CA 0.344 45.428 45.100 -0.027 0.000 0.942 109 G HN 0.392 nan 8.290 nan 0.000 0.506 110 A N 0.044 122.858 122.820 -0.011 0.000 1.968 110 A HA 0.300 4.575 4.320 -0.075 0.000 0.217 110 A C 1.805 179.379 177.584 -0.017 0.000 1.169 110 A CA 1.862 53.881 52.037 -0.030 0.000 0.638 110 A CB -0.276 18.684 19.000 -0.068 0.000 0.812 110 A HN 1.328 nan 8.150 nan 0.000 0.446 111 K N -1.132 119.303 120.400 0.057 0.000 3.035 111 K HA -0.220 4.055 4.320 -0.075 0.000 0.262 111 K C -0.079 176.519 176.600 -0.004 0.000 1.024 111 K CA 1.176 57.510 56.287 0.077 0.000 0.748 111 K CB -1.499 31.018 32.500 0.028 0.000 1.247 111 K HN 0.828 nan 8.250 nan 0.000 0.482 112 Q N 0.094 119.768 119.800 -0.209 0.000 2.352 112 Q HA 0.214 4.509 4.340 -0.075 0.000 0.270 112 Q C -1.639 173.880 176.000 -0.801 0.000 1.006 112 Q CA -0.893 54.713 55.803 -0.328 0.000 0.880 112 Q CB 1.438 30.073 28.738 -0.172 0.000 1.392 112 Q HN 0.325 nan 8.270 nan 0.000 0.401 113 H N 1.645 120.333 119.070 -0.637 0.000 2.548 113 H HA 0.764 5.279 4.556 -0.068 0.000 0.331 113 H C -0.249 174.911 175.328 -0.281 0.000 1.093 113 H CA 1.208 56.944 56.048 -0.520 0.000 1.367 113 H CB 1.408 31.035 29.762 -0.226 0.000 1.455 113 H HN 0.773 nan 8.280 nan 0.000 0.519 114 G N 2.628 110.940 108.800 -0.813 0.000 2.772 114 G HA2 0.179 4.094 3.960 -0.075 0.000 0.284 114 G HA3 0.179 4.094 3.960 -0.075 0.000 0.284 114 G C -1.534 172.994 174.900 -0.620 0.000 1.217 114 G CA -0.759 44.015 45.100 -0.542 0.000 0.831 114 G HN 0.502 nan 8.290 nan 0.000 0.523 115 Y N 0.530 120.511 120.300 -0.531 0.000 2.300 115 Y HA 0.354 4.862 4.550 -0.070 0.000 0.328 115 Y C -1.200 174.129 175.900 -0.951 0.000 1.270 115 Y CA -1.321 56.158 58.100 -1.036 0.000 1.352 115 Y CB 1.563 39.210 38.460 -1.355 0.000 1.286 115 Y HN 0.205 nan 8.280 nan 0.000 0.536 116 P HA -0.141 nan 4.420 nan 0.000 0.220 116 P C 0.048 177.227 177.300 -0.203 0.000 1.148 116 P CA 1.545 64.374 63.100 -0.451 0.000 0.803 116 P CB -0.028 31.492 31.700 -0.301 0.000 0.782 117 W N -1.091 120.210 121.300 0.001 0.000 3.239 117 W HA 0.392 5.009 4.660 -0.071 0.000 0.368 117 W C 0.176 176.686 176.519 -0.015 0.000 1.154 117 W CA -0.540 56.799 57.345 -0.010 0.000 1.860 117 W CB -1.122 28.318 29.460 -0.033 0.000 1.094 117 W HN -0.121 nan 8.180 nan 0.000 0.643 118 Q N 2.058 121.808 119.800 -0.083 0.000 2.368 118 Q HA 0.072 4.367 4.340 -0.075 0.000 0.256 118 Q C 0.745 176.720 176.000 -0.041 0.000 0.980 118 Q CA -0.210 55.572 55.803 -0.035 0.000 0.887 118 Q CB 0.996 29.690 28.738 -0.073 0.000 1.221 118 Q HN 0.107 nan 8.270 nan 0.000 0.458 119 D N 2.619 123.014 120.400 -0.008 0.000 2.218 119 D HA -0.143 4.452 4.640 -0.075 0.000 0.204 119 D C 0.353 176.624 176.300 -0.049 0.000 0.976 119 D CA 1.104 55.090 54.000 -0.023 0.000 0.853 119 D CB 0.332 41.129 40.800 -0.005 0.000 0.939 119 D HN 0.678 nan 8.370 nan 0.000 0.481 120 D N 0.037 120.406 120.400 -0.052 0.000 2.561 120 D HA 0.269 4.864 4.640 -0.075 0.000 0.232 120 D C -0.081 176.154 176.300 -0.108 0.000 1.198 120 D CA -0.347 53.614 54.000 -0.065 0.000 0.826 120 D CB -0.003 40.770 40.800 -0.046 0.000 0.992 120 D HN -0.054 nan 8.370 nan 0.000 0.490 121 A N -0.095 122.642 122.820 -0.138 0.000 2.386 121 A HA 0.518 4.793 4.320 -0.075 0.000 0.308 121 A C -0.611 176.867 177.584 -0.177 0.000 1.128 121 A CA -0.877 51.022 52.037 -0.231 0.000 0.789 121 A CB 0.472 19.315 19.000 -0.262 0.000 1.325 121 A HN 0.364 nan 8.150 nan 0.000 0.437 122 H N 0.050 119.054 119.070 -0.110 0.000 3.115 122 H HA -0.011 4.500 4.556 -0.075 0.000 0.324 122 H C 0.906 176.135 175.328 -0.165 0.000 1.007 122 H CA 0.058 56.037 56.048 -0.114 0.000 1.385 122 H CB 0.475 30.237 29.762 -0.000 0.000 1.351 122 H HN 0.519 nan 8.280 nan 0.000 0.592 123 L N 3.317 124.444 121.223 -0.161 0.000 2.376 123 L HA 0.028 4.323 4.340 -0.075 0.000 0.219 123 L C 2.167 178.995 176.870 -0.071 0.000 1.133 123 L CA 1.520 56.201 54.840 -0.264 0.000 0.816 123 L CB -0.305 41.362 42.059 -0.654 0.000 0.933 123 L HN 0.819 nan 8.230 nan 0.000 0.449 124 G N -1.677 107.160 108.800 0.061 0.000 3.088 124 G HA2 -0.058 3.857 3.960 -0.075 0.000 0.212 124 G HA3 -0.058 3.857 3.960 -0.075 0.000 0.212 124 G C -0.081 174.860 174.900 0.068 0.000 1.173 124 G CA -0.235 45.008 45.100 0.239 0.000 0.779 124 G HN 0.273 nan 8.290 nan 0.000 0.540 125 D N 1.272 121.704 120.400 0.052 0.000 2.374 125 D HA 0.311 4.906 4.640 -0.075 0.000 0.240 125 D C 0.583 176.876 176.300 -0.011 0.000 1.229 125 D CA 0.181 54.214 54.000 0.055 0.000 0.895 125 D CB 1.339 42.097 40.800 -0.070 0.000 1.046 125 D HN 0.128 nan 8.370 nan 0.000 0.498 126 L N 2.917 124.128 121.223 -0.020 0.000 2.400 126 L HA 0.482 4.777 4.340 -0.075 0.000 0.264 126 L C -2.100 174.836 176.870 0.111 0.000 1.061 126 L CA -2.174 52.606 54.840 -0.100 0.000 0.799 126 L CB 0.654 42.425 42.059 -0.478 0.000 1.240 126 L HN 0.006 nan 8.230 nan 0.000 0.461 127 P HA 0.103 nan 4.420 nan 0.000 0.272 127 P C -0.813 176.672 177.300 0.307 0.000 1.223 127 P CA -0.278 62.973 63.100 0.252 0.000 0.784 127 P CB 0.667 32.520 31.700 0.256 0.000 0.923 128 A N 3.052 126.041 122.820 0.281 0.000 2.483 128 A HA 0.194 4.469 4.320 -0.075 0.000 0.238 128 A C -0.058 177.590 177.584 0.108 0.000 1.070 128 A CA 0.001 52.142 52.037 0.173 0.000 0.770 128 A CB -0.544 18.524 19.000 0.114 0.000 1.008 128 A HN 0.558 nan 8.150 nan 0.000 0.497 129 L N 1.341 122.560 121.223 -0.006 0.000 2.334 129 L HA 0.366 4.661 4.340 -0.075 0.000 0.277 129 L C 0.102 176.962 176.870 -0.017 0.000 1.075 129 L CA -0.202 54.554 54.840 -0.139 0.000 0.804 129 L CB 1.698 43.476 42.059 -0.468 0.000 1.174 129 L HN 0.753 nan 8.230 nan 0.000 0.438 130 T N 3.000 117.548 114.554 -0.009 0.000 2.749 130 T HA 0.406 4.711 4.350 -0.075 0.000 0.287 130 T C -0.338 174.385 174.700 0.038 0.000 0.970 130 T CA -0.366 61.752 62.100 0.030 0.000 0.980 130 T CB 1.381 70.267 68.868 0.032 0.000 0.924 130 T HN 0.166 nan 8.240 nan 0.000 0.456 131 V N 5.543 125.511 119.914 0.090 0.000 2.398 131 V HA 0.404 4.479 4.120 -0.075 0.000 0.286 131 V C 0.378 176.512 176.094 0.066 0.000 1.026 131 V CA -0.848 61.497 62.300 0.075 0.000 0.868 131 V CB 1.181 33.080 31.823 0.126 0.000 0.982 131 V HN 0.755 nan 8.190 nan 0.000 0.443 132 L N 2.584 123.837 121.223 0.049 0.000 2.482 132 L HA 0.300 4.595 4.340 -0.075 0.000 0.242 132 L C 1.820 178.740 176.870 0.083 0.000 1.210 132 L CA -0.425 54.456 54.840 0.068 0.000 0.819 132 L CB 0.063 42.158 42.059 0.061 0.000 1.203 132 L HN 0.712 nan 8.230 nan 0.000 0.495 133 H N 0.660 119.740 119.070 0.015 0.000 2.387 133 H HA -0.185 4.327 4.556 -0.072 0.000 0.299 133 H C 1.439 176.774 175.328 0.012 0.000 1.099 133 H CA 2.078 58.135 56.048 0.014 0.000 1.315 133 H CB 0.058 29.826 29.762 0.010 0.000 1.380 133 H HN 0.722 nan 8.280 nan 0.000 0.513 134 D N -1.096 119.335 120.400 0.052 0.000 2.352 134 D HA 0.052 4.647 4.640 -0.075 0.000 0.232 134 D C 1.585 177.866 176.300 -0.032 0.000 1.055 134 D CA 0.769 54.769 54.000 -0.000 0.000 0.891 134 D CB -0.694 40.127 40.800 0.035 0.000 0.897 134 D HN 0.538 nan 8.370 nan 0.000 0.529 135 G N -0.014 108.762 108.800 -0.039 0.000 2.159 135 G HA2 -0.267 3.648 3.960 -0.075 0.000 0.256 135 G HA3 -0.267 3.648 3.960 -0.075 0.000 0.256 135 G C 0.441 175.325 174.900 -0.027 0.000 0.977 135 G CA 0.708 45.785 45.100 -0.039 0.000 0.652 135 G HN 0.833 nan 8.290 nan 0.000 0.531 136 T N -2.270 112.277 114.554 -0.012 0.000 2.944 136 T HA 0.873 5.178 4.350 -0.075 0.000 0.284 136 T C -0.155 174.538 174.700 -0.011 0.000 1.010 136 T CA 0.230 62.322 62.100 -0.014 0.000 1.025 136 T CB 2.466 71.332 68.868 -0.004 0.000 1.079 136 T HN 1.822 nan 8.240 nan 0.000 0.516 137 A N 1.284 124.091 122.820 -0.022 0.000 2.414 137 A HA 0.655 4.930 4.320 -0.075 0.000 0.286 137 A C 0.579 178.151 177.584 -0.019 0.000 1.073 137 A CA -0.404 51.616 52.037 -0.028 0.000 0.727 137 A CB 0.991 19.951 19.000 -0.067 0.000 1.215 137 A HN 1.197 nan 8.150 nan 0.000 0.430 138 T N -1.637 112.916 114.554 -0.002 0.000 3.087 138 T HA 0.186 4.491 4.350 -0.075 0.000 0.283 138 T C 0.285 174.999 174.700 0.024 0.000 0.956 138 T CA -0.050 62.056 62.100 0.011 0.000 0.894 138 T CB -0.382 68.495 68.868 0.014 0.000 1.160 138 T HN 0.581 nan 8.240 nan 0.000 0.532 139 N N 3.849 122.562 118.700 0.023 0.000 2.420 139 N HA 0.185 4.880 4.740 -0.075 0.000 0.262 139 N C -2.559 172.988 175.510 0.062 0.000 1.144 139 N CA -1.151 51.923 53.050 0.041 0.000 0.952 139 N CB 1.253 39.763 38.487 0.039 0.000 1.081 139 N HN 0.227 nan 8.380 nan 0.000 0.480 140 P HA 0.095 nan 4.420 nan 0.000 0.277 140 P C -0.654 176.746 177.300 0.167 0.000 1.240 140 P CA -0.321 62.861 63.100 0.136 0.000 0.798 140 P CB 1.358 33.130 31.700 0.119 0.000 0.979 141 V N 0.036 120.100 119.914 0.249 0.000 2.962 141 V HA 0.629 4.704 4.120 -0.075 0.000 0.313 141 V C -0.770 175.523 176.094 0.333 0.000 1.099 141 V CA -1.255 61.204 62.300 0.265 0.000 0.971 141 V CB 1.797 33.785 31.823 0.274 0.000 1.028 141 V HN 0.416 nan 8.190 nan 0.000 0.430 142 L N 3.115 124.509 121.223 0.286 0.000 2.317 142 L HA 0.936 5.231 4.340 -0.075 0.000 0.281 142 L C 0.270 177.320 176.870 0.299 0.000 1.024 142 L CA -0.241 54.778 54.840 0.298 0.000 0.810 142 L CB 1.509 43.704 42.059 0.227 0.000 1.240 142 L HN 1.136 nan 8.230 nan 0.000 0.427 143 A N 6.812 129.830 122.820 0.330 0.000 2.511 143 A HA 0.557 4.832 4.320 -0.075 0.000 0.340 143 A C -1.885 175.839 177.584 0.233 0.000 1.396 143 A CA -1.178 51.015 52.037 0.260 0.000 0.887 143 A CB -0.005 19.180 19.000 0.308 0.000 1.145 143 A HN 0.707 nan 8.150 nan 0.000 0.497 144 P HA -0.194 nan 4.420 nan 0.000 0.219 144 P C 0.983 178.365 177.300 0.136 0.000 1.146 144 P CA 1.094 64.308 63.100 0.190 0.000 0.808 144 P CB 0.243 32.072 31.700 0.215 0.000 0.779 145 R N -0.884 119.686 120.500 0.117 0.000 2.275 145 R HA 0.195 4.490 4.340 -0.075 0.000 0.199 145 R C 0.854 177.192 176.300 0.063 0.000 0.989 145 R CA 0.086 56.227 56.100 0.068 0.000 1.016 145 R CB -0.188 30.132 30.300 0.034 0.000 0.918 145 R HN 0.264 nan 8.270 nan 0.000 0.473 146 L N 1.827 123.120 121.223 0.117 0.000 2.255 146 L HA 0.220 4.515 4.340 -0.075 0.000 0.289 146 L C 0.757 177.662 176.870 0.058 0.000 1.046 146 L CA -0.354 54.572 54.840 0.145 0.000 0.816 146 L CB 1.221 43.446 42.059 0.277 0.000 1.197 146 L HN -0.133 nan 8.230 nan 0.000 0.427 147 K N 1.094 121.449 120.400 -0.075 0.000 2.348 147 K HA 0.216 4.491 4.320 -0.075 0.000 0.194 147 K C 0.258 176.647 176.600 -0.352 0.000 1.052 147 K CA 0.447 56.571 56.287 -0.271 0.000 1.004 147 K CB 0.465 32.674 32.500 -0.485 0.000 0.873 147 K HN 0.469 nan 8.250 nan 0.000 0.523 148 H N 0.648 119.772 119.070 0.090 0.000 2.489 148 H HA 0.203 4.714 4.556 -0.075 0.000 0.343 148 H C 1.201 176.573 175.328 0.073 0.000 1.086 148 H CA -0.538 55.553 56.048 0.071 0.000 1.198 148 H CB 2.156 31.963 29.762 0.075 0.000 1.490 148 H HN -0.170 nan 8.280 nan 0.000 0.504 149 L N 1.311 122.627 121.223 0.155 0.000 2.042 149 L HA -0.207 4.088 4.340 -0.075 0.000 0.210 149 L C 1.214 178.131 176.870 0.079 0.000 1.076 149 L CA 1.493 56.375 54.840 0.071 0.000 0.749 149 L CB 0.061 42.137 42.059 0.028 0.000 0.893 149 L HN 0.561 nan 8.230 nan 0.000 0.432 150 D N -0.157 120.299 120.400 0.094 0.000 2.178 150 D HA -0.188 4.407 4.640 -0.075 0.000 0.201 150 D C 1.659 178.024 176.300 0.109 0.000 0.980 150 D CA 1.017 55.058 54.000 0.068 0.000 0.842 150 D CB -0.252 40.573 40.800 0.042 0.000 0.948 150 D HN 0.334 nan 8.370 nan 0.000 0.472 151 D N -0.133 120.387 120.400 0.200 0.000 2.221 151 D HA -0.115 4.480 4.640 -0.075 0.000 0.204 151 D C 2.088 178.546 176.300 0.263 0.000 0.982 151 D CA 0.580 54.766 54.000 0.309 0.000 0.857 151 D CB 0.027 41.084 40.800 0.428 0.000 0.934 151 D HN 0.282 nan 8.370 nan 0.000 0.475 152 V N -1.983 117.989 119.914 0.097 0.000 3.649 152 V HA 0.172 4.247 4.120 -0.075 0.000 0.275 152 V C 0.802 176.859 176.094 -0.062 0.000 1.281 152 V CA -0.195 62.038 62.300 -0.111 0.000 1.143 152 V CB -0.415 31.373 31.823 -0.060 0.000 0.892 152 V HN -0.099 nan 8.190 nan 0.000 0.441 153 R N 1.301 121.764 120.500 -0.063 0.000 2.590 153 R HA 0.475 4.770 4.340 -0.075 0.000 0.274 153 R C 1.294 177.390 176.300 -0.340 0.000 1.061 153 R CA 0.706 56.724 56.100 -0.136 0.000 1.081 153 R CB 0.359 30.610 30.300 -0.081 0.000 0.984 153 R HN 0.644 nan 8.270 nan 0.000 0.448 154 G N 1.315 109.917 108.800 -0.330 0.000 2.137 154 G HA2 -0.214 3.701 3.960 -0.075 0.000 0.237 154 G HA3 -0.214 3.701 3.960 -0.075 0.000 0.237 154 G C -0.113 174.386 174.900 -0.669 0.000 1.002 154 G CA -0.107 44.728 45.100 -0.443 0.000 0.702 154 G HN 0.700 nan 8.290 nan 0.000 0.515 155 H N -0.543 118.414 119.070 -0.188 0.000 3.471 155 H HA 0.838 5.348 4.556 -0.077 0.000 0.318 155 H C 0.323 175.570 175.328 -0.135 0.000 1.676 155 H CA 0.128 56.043 56.048 -0.221 0.000 1.293 155 H CB 1.409 30.877 29.762 -0.490 0.000 1.738 155 H HN 0.709 nan 8.280 nan 0.000 0.690 156 S N 0.450 116.182 115.700 0.052 0.000 2.588 156 S HA 0.616 5.041 4.470 -0.075 0.000 0.275 156 S C -0.503 174.110 174.600 0.022 0.000 1.130 156 S CA -0.964 57.250 58.200 0.023 0.000 0.855 156 S CB 1.493 64.703 63.200 0.017 0.000 1.116 156 S HN 0.585 nan 8.310 nan 0.000 0.472 157 I N -0.529 120.049 120.570 0.012 0.000 2.404 157 I HA 0.805 4.930 4.170 -0.075 0.000 0.293 157 I C -0.887 175.233 176.117 0.005 0.000 0.992 157 I CA -0.921 60.377 61.300 -0.004 0.000 1.149 157 I CB 1.587 39.612 38.000 0.043 0.000 1.315 157 I HN 0.643 nan 8.210 nan 0.000 0.446 158 M N 7.112 126.712 119.600 0.001 0.000 2.383 158 M HA 0.622 5.057 4.480 -0.075 0.000 0.325 158 M C -1.355 174.971 176.300 0.044 0.000 1.092 158 M CA -0.481 54.764 55.300 -0.092 0.000 0.961 158 M CB 1.896 34.285 32.600 -0.353 0.000 1.672 158 M HN 0.598 nan 8.290 nan 0.000 0.438 159 I N 4.506 125.040 120.570 -0.061 0.000 2.389 159 I HA 0.355 4.480 4.170 -0.075 0.000 0.288 159 I C -0.365 175.666 176.117 -0.142 0.000 0.999 159 I CA -0.714 60.581 61.300 -0.008 0.000 1.129 159 I CB 1.231 39.182 38.000 -0.083 0.000 1.288 159 I HN 0.585 nan 8.210 nan 0.000 0.444 160 H N 3.782 122.872 119.070 0.034 0.000 2.508 160 H HA 0.246 4.793 4.556 -0.014 0.000 0.344 160 H C 0.682 176.110 175.328 0.167 0.000 1.192 160 H CA -0.422 55.675 56.048 0.080 0.000 1.290 160 H CB 1.755 31.586 29.762 0.115 0.000 1.571 160 H HN 0.539 nan 8.280 nan 0.000 0.555 161 T N 1.276 115.982 114.554 0.253 0.000 2.737 161 T HA -0.056 4.249 4.350 -0.075 0.000 0.265 161 T C 1.296 176.149 174.700 0.255 0.000 1.038 161 T CA 1.231 63.477 62.100 0.242 0.000 1.144 161 T CB -0.199 68.749 68.868 0.133 0.000 0.866 161 T HN 0.692 nan 8.240 nan 0.000 0.434 162 G N -0.238 108.665 108.800 0.172 0.000 2.537 162 G HA2 0.565 4.480 3.960 -0.075 0.000 0.297 162 G HA3 0.565 4.480 3.960 -0.075 0.000 0.297 162 G C 0.525 175.436 174.900 0.019 0.000 1.310 162 G CA -0.232 44.901 45.100 0.055 0.000 1.027 162 G HN 0.403 nan 8.290 nan 0.000 0.505 163 G N -1.681 107.092 108.800 -0.045 0.000 2.624 163 G HA2 0.437 4.352 3.960 -0.075 0.000 0.217 163 G HA3 0.437 4.352 3.960 -0.075 0.000 0.217 163 G C -1.037 173.827 174.900 -0.059 0.000 1.506 163 G CA 0.056 45.119 45.100 -0.062 0.000 1.072 163 G HN 0.573 nan 8.290 nan 0.000 0.568 164 D N -0.785 119.549 120.400 -0.109 0.000 2.591 164 D HA 0.072 4.667 4.640 -0.075 0.000 0.222 164 D C 0.021 176.130 176.300 -0.318 0.000 1.360 164 D CA -0.617 53.257 54.000 -0.211 0.000 0.967 164 D CB 0.676 41.302 40.800 -0.291 0.000 1.456 164 D HN 0.278 nan 8.370 nan 0.000 0.588 165 N N 2.643 121.227 118.700 -0.192 0.000 2.314 165 N HA -0.049 4.646 4.740 -0.075 0.000 0.200 165 N C -0.279 175.114 175.510 -0.195 0.000 1.135 165 N CA 0.071 53.055 53.050 -0.110 0.000 0.835 165 N CB -0.607 37.871 38.487 -0.014 0.000 0.989 165 N HN 0.570 nan 8.380 nan 0.000 0.478 166 H N -1.017 117.905 119.070 -0.247 0.000 2.626 166 H HA -0.170 4.344 4.556 -0.070 0.000 0.317 166 H C -0.576 174.473 175.328 -0.465 0.000 1.140 166 H CA 1.173 56.853 56.048 -0.612 0.000 1.134 166 H CB -1.647 27.172 29.762 -1.573 0.000 1.486 166 H HN 0.464 nan 8.280 nan 0.000 0.417 167 S N -1.262 114.444 115.700 0.010 0.000 2.587 167 S HA 0.227 4.652 4.470 -0.075 0.000 0.269 167 S C -0.146 174.511 174.600 0.095 0.000 1.154 167 S CA -0.813 57.422 58.200 0.059 0.000 0.824 167 S CB 1.588 64.843 63.200 0.092 0.000 1.118 167 S HN 0.250 nan 8.310 nan 0.000 0.462 168 D N 0.860 121.293 120.400 0.055 0.000 2.340 168 D HA 0.195 4.790 4.640 -0.075 0.000 0.217 168 D C -0.596 175.460 176.300 -0.406 0.000 1.081 168 D CA 0.593 54.496 54.000 -0.162 0.000 0.842 168 D CB 0.076 40.745 40.800 -0.220 0.000 0.934 168 D HN 0.493 nan 8.370 nan 0.000 0.511 169 H N -0.571 118.492 119.070 -0.011 0.000 2.589 169 H HA 0.199 4.712 4.556 -0.072 0.000 0.351 169 H C -1.500 173.828 175.328 -0.001 0.000 1.074 169 H CA -1.387 54.657 56.048 -0.007 0.000 1.203 169 H CB 2.077 31.840 29.762 0.000 0.000 1.558 169 H HN -0.225 nan 8.280 nan 0.000 0.522 170 P HA 0.029 nan 4.420 nan 0.000 0.225 170 P C -0.015 177.250 177.300 -0.058 0.000 1.156 170 P CA 0.439 63.563 63.100 0.040 0.000 0.787 170 P CB 0.586 32.308 31.700 0.036 0.000 0.802 171 A N 2.251 125.029 122.820 -0.070 0.000 2.276 171 A HA 0.558 4.833 4.320 -0.075 0.000 0.316 171 A C -2.435 175.050 177.584 -0.164 0.000 1.229 171 A CA -2.099 49.873 52.037 -0.107 0.000 0.851 171 A CB 0.234 19.186 19.000 -0.080 0.000 1.165 171 A HN 0.013 nan 8.150 nan 0.000 0.513 172 P HA 0.192 nan 4.420 nan 0.000 0.268 172 P C 0.270 177.407 177.300 -0.272 0.000 1.205 172 P CA 0.356 63.318 63.100 -0.231 0.000 0.771 172 P CB 0.590 32.166 31.700 -0.206 0.000 0.858 173 L N 0.933 121.942 121.223 -0.357 0.000 4.351 173 L HA -0.282 4.013 4.340 -0.075 0.000 0.410 173 L C 1.241 177.621 176.870 -0.816 0.000 1.150 173 L CA 0.553 54.964 54.840 -0.716 0.000 0.961 173 L CB -2.543 39.122 42.059 -0.657 0.000 2.130 173 L HN 0.799 nan 8.230 nan 0.000 0.787 174 G N -1.525 107.040 108.800 -0.391 0.000 2.205 174 G HA2 -0.004 3.911 3.960 -0.075 0.000 0.261 174 G HA3 -0.004 3.911 3.960 -0.075 0.000 0.261 174 G C 1.120 175.933 174.900 -0.146 0.000 0.980 174 G CA 0.533 45.523 45.100 -0.183 0.000 0.632 174 G HN 1.935 nan 8.290 nan 0.000 0.533 175 G N -0.909 107.794 108.800 -0.163 0.000 2.160 175 G HA2 0.136 4.051 3.960 -0.075 0.000 0.244 175 G HA3 0.136 4.051 3.960 -0.075 0.000 0.244 175 G C 1.733 176.585 174.900 -0.080 0.000 1.022 175 G CA 1.093 46.133 45.100 -0.101 0.000 0.741 175 G HN 1.936 nan 8.290 nan 0.000 0.508 176 G N -0.371 108.350 108.800 -0.130 0.000 2.484 176 G HA2 0.456 4.371 3.960 -0.075 0.000 0.218 176 G HA3 0.456 4.371 3.960 -0.075 0.000 0.218 176 G C 1.777 176.718 174.900 0.068 0.000 1.130 176 G CA 1.632 46.683 45.100 -0.081 0.000 0.784 176 G HN 2.181 nan 8.290 nan 0.000 0.543 177 G N 0.092 108.920 108.800 0.045 0.000 2.569 177 G HA2 -0.182 3.733 3.960 -0.075 0.000 0.259 177 G HA3 -0.182 3.733 3.960 -0.075 0.000 0.259 177 G C -2.233 172.807 174.900 0.234 0.000 1.263 177 G CA -0.232 44.932 45.100 0.107 0.000 0.928 177 G HN 0.455 nan 8.290 nan 0.000 0.572 178 P HA 0.255 nan 4.420 nan 0.000 0.267 178 P C -0.016 177.345 177.300 0.102 0.000 1.201 178 P CA 0.270 63.443 63.100 0.121 0.000 0.775 178 P CB 0.219 31.955 31.700 0.060 0.000 0.854 179 R N 2.290 122.768 120.500 -0.037 0.000 2.220 179 R HA 0.258 4.553 4.340 -0.075 0.000 0.340 179 R C 1.212 177.413 176.300 -0.164 0.000 1.076 179 R CA -0.183 55.765 56.100 -0.254 0.000 0.920 179 R CB 0.218 30.363 30.300 -0.259 0.000 1.062 179 R HN 0.600 nan 8.270 nan 0.000 0.469 180 M N 1.812 121.313 119.600 -0.166 0.000 2.216 180 M HA 0.109 4.544 4.480 -0.075 0.000 0.264 180 M C 0.081 176.301 176.300 -0.134 0.000 1.080 180 M CA 1.445 56.673 55.300 -0.121 0.000 1.153 180 M CB 0.555 33.085 32.600 -0.116 0.000 1.356 180 M HN 0.617 nan 8.290 nan 0.000 0.432 181 A N -1.010 121.716 122.820 -0.156 0.000 2.556 181 A HA 0.647 4.922 4.320 -0.075 0.000 0.294 181 A C -1.528 175.988 177.584 -0.113 0.000 1.091 181 A CA -0.703 51.262 52.037 -0.121 0.000 0.704 181 A CB 1.584 20.512 19.000 -0.119 0.000 1.300 181 A HN 0.510 nan 8.150 nan 0.000 0.406 182 c N -0.104 118.449 118.600 -0.078 0.000 3.239 182 c HA 0.917 5.442 4.570 -0.075 0.000 0.329 182 c C -0.128 173.945 174.090 -0.029 0.000 1.252 182 c CA 0.591 56.880 56.329 -0.066 0.000 1.323 182 c CB 1.118 43.565 42.510 -0.104 0.000 1.663 182 c HN 1.973 nan 8.230 nan 0.000 0.487 183 G N 2.405 111.201 108.800 -0.007 0.000 2.733 183 G HA2 0.608 4.523 3.960 -0.075 0.000 0.297 183 G HA3 0.608 4.523 3.960 -0.075 0.000 0.297 183 G C -1.662 173.241 174.900 0.005 0.000 1.422 183 G CA -0.318 44.786 45.100 0.007 0.000 0.942 183 G HN 0.957 nan 8.290 nan 0.000 0.510 184 V N 2.227 122.139 119.914 -0.004 0.000 2.465 184 V HA 0.341 4.416 4.120 -0.075 0.000 0.279 184 V C 0.333 176.421 176.094 -0.011 0.000 1.045 184 V CA -0.424 61.869 62.300 -0.012 0.000 0.938 184 V CB 1.293 33.103 31.823 -0.022 0.000 0.986 184 V HN 0.562 nan 8.190 nan 0.000 0.467 185 I N 6.241 126.799 120.570 -0.021 0.000 2.312 185 I HA 0.306 4.431 4.170 -0.075 0.000 0.291 185 I C 0.470 176.553 176.117 -0.057 0.000 1.031 185 I CA -0.479 60.805 61.300 -0.027 0.000 1.293 185 I CB 0.485 38.468 38.000 -0.028 0.000 1.403 185 I HN 0.531 nan 8.210 nan 0.000 0.484 186 K N 0.000 120.373 120.400 -0.044 0.000 2.780 186 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 186 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543