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 1ozb_1_E DATA FIRST_RESID 16 DATA SEQUENCE PVLQIQRIYV KDVSFEAPNL PHIFQQEWKP KLGFDLSTET TQVGDDLYEV DATA SEQUENCE VLNISVETTL EDSGDVAFIC EVKQAGVFTI SGLEDVQMAH CLTSQCPNML DATA SEQUENCE FPYARELVSN LVNRGTFPAL NLSPVNFDAL FVEYMNRQQA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.312 177.300 0.020 0.000 1.155 16 P CA 0.000 63.108 63.100 0.013 0.000 0.800 16 P CB 0.000 31.708 31.700 0.013 0.000 0.726 17 V N 0.696 120.625 119.914 0.026 0.000 2.524 17 V HA 0.723 4.843 4.120 0.000 0.000 0.297 17 V C -1.016 175.106 176.094 0.048 0.000 1.035 17 V CA -0.839 61.484 62.300 0.039 0.000 0.867 17 V CB 2.028 33.879 31.823 0.047 0.000 1.004 17 V HN 0.447 nan 8.190 nan 0.000 0.426 18 L N 4.831 126.086 121.223 0.054 0.000 2.529 18 L HA 0.695 5.035 4.340 0.000 0.000 0.260 18 L C -0.803 176.135 176.870 0.112 0.000 0.997 18 L CA 0.138 55.020 54.840 0.071 0.000 0.885 18 L CB 1.469 43.544 42.059 0.026 0.000 1.185 18 L HN 0.637 nan 8.230 nan 0.000 0.442 19 Q N 3.737 123.630 119.800 0.154 0.000 2.375 19 Q HA 0.586 4.926 4.340 0.000 0.000 0.271 19 Q C -1.018 175.083 176.000 0.168 0.000 1.074 19 Q CA -0.507 55.378 55.803 0.136 0.000 0.808 19 Q CB 2.929 31.713 28.738 0.077 0.000 1.327 19 Q HN 0.675 nan 8.270 nan 0.000 0.441 20 I N 1.895 122.504 120.570 0.065 0.000 2.325 20 I HA 0.196 4.366 4.170 0.000 0.000 0.291 20 I C 1.358 177.375 176.117 -0.166 0.000 1.019 20 I CA -0.112 61.079 61.300 -0.182 0.000 1.302 20 I CB 1.215 39.068 38.000 -0.245 0.000 1.401 20 I HN 0.609 nan 8.210 nan 0.000 0.485 21 Q N 6.187 125.866 119.800 -0.202 0.000 2.226 21 Q HA 0.192 4.532 4.340 0.000 0.000 0.199 21 Q C 0.536 176.464 176.000 -0.120 0.000 0.945 21 Q CA 0.577 56.312 55.803 -0.112 0.000 0.861 21 Q CB 0.842 29.544 28.738 -0.060 0.000 0.953 21 Q HN 0.661 nan 8.270 nan 0.000 0.490 22 R N -0.076 120.325 120.500 -0.166 0.000 2.604 22 R HA 0.404 4.744 4.340 0.000 0.000 0.261 22 R C -1.931 174.291 176.300 -0.130 0.000 1.080 22 R CA -0.418 55.633 56.100 -0.081 0.000 0.917 22 R CB 1.293 31.615 30.300 0.036 0.000 1.252 22 R HN 0.120 nan 8.270 nan 0.000 0.456 23 I N 5.315 125.797 120.570 -0.146 0.000 2.389 23 I HA 0.449 4.619 4.170 0.000 0.000 0.288 23 I C -1.057 174.996 176.117 -0.107 0.000 0.999 23 I CA -0.809 60.312 61.300 -0.299 0.000 1.129 23 I CB 1.363 39.057 38.000 -0.510 0.000 1.288 23 I HN 0.629 nan 8.210 nan 0.000 0.444 24 Y N 3.667 123.871 120.300 -0.161 0.000 2.670 24 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 24 Y C -1.406 174.458 175.900 -0.060 0.000 1.185 24 Y CA -1.360 56.680 58.100 -0.101 0.000 1.053 24 Y CB 0.856 39.268 38.460 -0.081 0.000 1.298 24 Y HN 0.084 nan 8.280 nan 0.000 0.459 25 V N 2.373 122.360 119.914 0.122 0.000 2.427 25 V HA 0.315 4.435 4.120 0.000 0.000 0.286 25 V C 0.280 176.469 176.094 0.159 0.000 1.034 25 V CA -0.621 61.719 62.300 0.067 0.000 0.893 25 V CB 1.443 33.298 31.823 0.053 0.000 0.982 25 V HN 0.909 nan 8.190 nan 0.000 0.452 26 K N 1.720 122.189 120.400 0.115 0.000 2.242 26 K HA 0.178 4.498 4.320 0.000 0.000 0.200 26 K C 0.094 176.747 176.600 0.089 0.000 1.050 26 K CA 0.463 56.834 56.287 0.141 0.000 0.981 26 K CB 0.367 32.944 32.500 0.128 0.000 0.795 26 K HN 0.648 nan 8.250 nan 0.000 0.477 27 D N -0.243 120.199 120.400 0.070 0.000 2.803 27 D HA 0.275 4.915 4.640 0.000 0.000 0.218 27 D C -1.735 174.603 176.300 0.063 0.000 1.245 27 D CA -0.369 53.668 54.000 0.063 0.000 0.821 27 D CB 2.407 43.242 40.800 0.060 0.000 1.626 27 D HN -0.293 nan 8.370 nan 0.000 0.487 28 V N 1.372 121.326 119.914 0.066 0.000 2.888 28 V HA 0.734 4.854 4.120 0.000 0.000 0.309 28 V C -0.747 175.401 176.094 0.091 0.000 1.114 28 V CA -0.549 61.797 62.300 0.077 0.000 0.940 28 V CB 2.135 33.998 31.823 0.067 0.000 1.021 28 V HN 0.554 nan 8.190 nan 0.000 0.426 29 S N 3.629 119.400 115.700 0.119 0.000 2.603 29 S HA 0.759 5.229 4.470 0.000 0.000 0.274 29 S C -1.891 172.829 174.600 0.200 0.000 1.168 29 S CA -0.359 57.919 58.200 0.131 0.000 0.963 29 S CB 1.095 64.348 63.200 0.089 0.000 1.078 29 S HN 0.693 nan 8.310 nan 0.000 0.477 30 F N 3.649 123.629 119.950 0.050 0.000 2.557 30 F HA 0.651 5.178 4.527 0.000 0.000 0.316 30 F C -0.754 175.095 175.800 0.081 0.000 1.141 30 F CA -0.279 57.755 58.000 0.057 0.000 0.922 30 F CB 1.565 40.578 39.000 0.022 0.000 1.194 30 F HN 0.660 nan 8.300 nan 0.000 0.443 31 E N 4.459 124.397 120.200 -0.437 0.000 2.275 31 E HA 0.744 5.094 4.350 0.000 0.000 0.270 31 E C -1.792 174.671 176.600 -0.228 0.000 0.882 31 E CA -0.948 55.340 56.400 -0.186 0.000 0.758 31 E CB 1.903 31.555 29.700 -0.080 0.000 1.195 31 E HN 0.745 nan 8.360 nan 0.000 0.419 32 A N 5.642 128.468 122.820 0.010 0.000 2.893 32 A HA 0.384 4.704 4.320 0.000 0.000 0.333 32 A C -2.225 175.403 177.584 0.072 0.000 1.152 32 A CA -1.197 50.925 52.037 0.142 0.000 0.782 32 A CB 0.561 19.826 19.000 0.441 0.000 1.108 32 A HN 0.551 nan 8.150 nan 0.000 0.469 33 P HA -0.143 nan 4.420 nan 0.000 0.214 33 P C 0.443 177.721 177.300 -0.037 0.000 1.163 33 P CA 1.209 64.309 63.100 -0.000 0.000 0.889 33 P CB 0.128 31.826 31.700 -0.003 0.000 0.790 34 N N 0.115 118.768 118.700 -0.078 0.000 2.597 34 N HA 0.126 4.866 4.740 0.000 0.000 0.269 34 N C -0.128 175.033 175.510 -0.582 0.000 1.204 34 N CA 0.233 53.152 53.050 -0.219 0.000 0.947 34 N CB -0.074 38.359 38.487 -0.091 0.000 1.258 34 N HN 0.256 nan 8.380 nan 0.000 0.508 35 L N 1.183 122.117 121.223 -0.481 0.000 2.344 35 L HA 0.394 4.734 4.340 0.000 0.000 0.272 35 L C -0.989 175.602 176.870 -0.466 0.000 1.035 35 L CA -1.461 53.020 54.840 -0.598 0.000 0.807 35 L CB 1.602 43.440 42.059 -0.368 0.000 1.237 35 L HN -0.074 nan 8.230 nan 0.000 0.442 36 P HA 0.022 nan 4.420 nan 0.000 0.261 36 P C 0.899 178.026 177.300 -0.287 0.000 1.268 36 P CA 0.442 63.360 63.100 -0.303 0.000 0.833 36 P CB 0.091 31.855 31.700 0.106 0.000 1.231 37 H N 0.075 119.087 119.070 -0.097 0.000 2.421 37 H HA -0.029 4.527 4.556 0.000 0.000 0.298 37 H C 1.940 177.255 175.328 -0.023 0.000 1.087 37 H CA 0.509 56.543 56.048 -0.024 0.000 1.330 37 H CB -1.146 28.613 29.762 -0.005 0.000 1.388 37 H HN 0.164 nan 8.280 nan 0.000 0.526 38 I N 0.874 121.316 120.570 -0.214 0.000 2.850 38 I HA -0.212 3.958 4.170 0.000 0.000 0.266 38 I C 1.406 177.598 176.117 0.124 0.000 1.257 38 I CA 0.671 61.953 61.300 -0.030 0.000 1.465 38 I CB -0.357 37.613 38.000 -0.050 0.000 1.091 38 I HN 0.031 nan 8.210 nan 0.000 0.467 39 F N 0.037 120.054 119.950 0.112 0.000 2.699 39 F HA -0.124 4.403 4.527 0.000 0.000 0.298 39 F C 2.178 178.036 175.800 0.096 0.000 1.154 39 F CA 0.216 58.267 58.000 0.085 0.000 1.457 39 F CB -0.049 38.947 39.000 -0.006 0.000 1.106 39 F HN 0.196 nan 8.300 nan 0.000 0.585 40 Q N -0.274 119.685 119.800 0.266 0.000 2.384 40 Q HA 0.042 4.382 4.340 0.000 0.000 0.207 40 Q C 0.418 176.523 176.000 0.174 0.000 0.904 40 Q CA 0.098 56.016 55.803 0.192 0.000 0.933 40 Q CB 0.261 29.094 28.738 0.158 0.000 1.077 40 Q HN 0.466 nan 8.270 nan 0.000 0.522 41 Q N 1.063 120.983 119.800 0.200 0.000 2.312 41 Q HA 0.129 4.469 4.340 0.000 0.000 0.236 41 Q C -0.553 175.574 176.000 0.212 0.000 0.965 41 Q CA -0.080 55.829 55.803 0.176 0.000 0.894 41 Q CB 0.772 29.608 28.738 0.164 0.000 1.225 41 Q HN 0.134 nan 8.270 nan 0.000 0.478 42 E N 1.156 121.452 120.200 0.161 0.000 2.376 42 E HA -0.079 4.271 4.350 0.000 0.000 0.266 42 E C -0.796 175.942 176.600 0.230 0.000 1.009 42 E CA -0.022 56.481 56.400 0.173 0.000 0.902 42 E CB 0.570 30.331 29.700 0.102 0.000 0.972 42 E HN 0.509 nan 8.360 nan 0.000 0.439 43 W N 5.738 127.085 121.300 0.078 0.000 1.839 43 W HA 0.023 4.683 4.660 0.000 0.000 0.489 43 W C -0.645 175.905 176.519 0.052 0.000 0.789 43 W CA -0.174 57.221 57.345 0.085 0.000 1.900 43 W CB -0.085 29.439 29.460 0.107 0.000 1.773 43 W HN 0.293 nan 8.180 nan 0.000 0.251 44 K N 6.007 126.247 120.400 -0.267 0.000 2.432 44 K HA 0.203 4.523 4.320 0.000 0.000 0.226 44 K C -2.267 174.046 176.600 -0.478 0.000 1.057 44 K CA -1.535 54.575 56.287 -0.294 0.000 1.034 44 K CB 1.133 33.551 32.500 -0.137 0.000 1.561 44 K HN 0.114 nan 8.250 nan 0.000 0.492 45 P HA 0.069 nan 4.420 nan 0.000 0.271 45 P C -0.959 176.106 177.300 -0.391 0.000 1.216 45 P CA -0.201 62.459 63.100 -0.733 0.000 0.771 45 P CB 0.904 32.079 31.700 -0.876 0.000 0.864 46 K N 2.840 123.037 120.400 -0.338 0.000 2.559 46 K HA 0.334 4.654 4.320 0.000 0.000 0.249 46 K C -0.680 175.798 176.600 -0.203 0.000 0.958 46 K CA -0.939 55.220 56.287 -0.214 0.000 0.901 46 K CB 1.150 33.546 32.500 -0.173 0.000 1.124 46 K HN 0.335 nan 8.250 nan 0.000 0.437 47 L N 2.260 123.397 121.223 -0.143 0.000 2.276 47 L HA 0.498 4.838 4.340 0.000 0.000 0.286 47 L C -0.142 176.715 176.870 -0.022 0.000 1.061 47 L CA 0.207 54.989 54.840 -0.097 0.000 0.807 47 L CB 1.232 43.261 42.059 -0.051 0.000 1.177 47 L HN 0.613 nan 8.230 nan 0.000 0.429 48 G N 4.701 113.498 108.800 -0.004 0.000 2.384 48 G HA2 0.462 4.422 3.960 0.000 0.000 0.316 48 G HA3 0.462 4.422 3.960 0.000 0.000 0.316 48 G C -1.579 173.425 174.900 0.174 0.000 1.160 48 G CA -0.281 44.849 45.100 0.051 0.000 0.936 48 G HN 0.500 nan 8.290 nan 0.000 0.455 49 F N 3.118 123.073 119.950 0.008 0.000 2.477 49 F HA 0.571 5.098 4.527 0.000 0.000 0.335 49 F C -1.130 174.694 175.800 0.041 0.000 1.130 49 F CA -1.791 56.234 58.000 0.041 0.000 0.948 49 F CB 2.222 41.257 39.000 0.058 0.000 1.154 49 F HN 0.345 nan 8.300 nan 0.000 0.439 50 D N 5.734 125.938 120.400 -0.328 0.000 2.342 50 D HA 0.602 5.242 4.640 0.000 0.000 0.243 50 D C -1.687 174.278 176.300 -0.557 0.000 1.019 50 D CA -0.242 53.516 54.000 -0.405 0.000 0.864 50 D CB 2.213 42.931 40.800 -0.136 0.000 1.315 50 D HN 0.760 nan 8.370 nan 0.000 0.468 51 L N 1.532 122.495 121.223 -0.433 0.000 2.518 51 L HA 0.719 5.059 4.340 0.000 0.000 0.257 51 L C -1.516 175.319 176.870 -0.058 0.000 0.980 51 L CA -0.162 54.545 54.840 -0.221 0.000 0.837 51 L CB 1.746 43.641 42.059 -0.274 0.000 1.410 51 L HN 0.638 nan 8.230 nan 0.000 0.410 52 S N 0.634 116.370 115.700 0.061 0.000 2.611 52 S HA 0.750 5.220 4.470 0.000 0.000 0.270 52 S C -0.937 173.734 174.600 0.119 0.000 1.131 52 S CA -0.069 58.182 58.200 0.084 0.000 0.826 52 S CB 1.670 64.896 63.200 0.043 0.000 1.095 52 S HN 1.003 nan 8.310 nan 0.000 0.461 53 T N -1.766 112.847 114.554 0.099 0.000 2.883 53 T HA 0.884 5.234 4.350 0.000 0.000 0.296 53 T C -1.365 173.353 174.700 0.031 0.000 1.117 53 T CA -0.587 61.548 62.100 0.059 0.000 1.006 53 T CB 1.855 70.735 68.868 0.021 0.000 1.191 53 T HN 1.194 nan 8.240 nan 0.000 0.508 54 E N 0.154 120.362 120.200 0.013 0.000 2.372 54 E HA 0.586 4.936 4.350 0.000 0.000 0.279 54 E C -1.504 175.101 176.600 0.008 0.000 0.946 54 E CA -1.037 55.374 56.400 0.018 0.000 0.769 54 E CB 1.870 31.594 29.700 0.041 0.000 1.230 54 E HN 0.550 nan 8.360 nan 0.000 0.442 55 T N 1.197 115.756 114.554 0.010 0.000 2.912 55 T HA 0.646 4.996 4.350 0.000 0.000 0.288 55 T C -0.916 173.832 174.700 0.081 0.000 1.030 55 T CA -0.519 61.599 62.100 0.030 0.000 1.020 55 T CB 1.865 70.715 68.868 -0.030 0.000 1.056 55 T HN 0.505 nan 8.240 nan 0.000 0.480 56 T N 2.194 116.823 114.554 0.126 0.000 3.071 56 T HA 0.308 4.658 4.350 0.000 0.000 0.311 56 T C -0.908 173.891 174.700 0.166 0.000 1.042 56 T CA -0.644 61.532 62.100 0.127 0.000 1.028 56 T CB 1.899 70.823 68.868 0.093 0.000 1.068 56 T HN 0.550 nan 8.240 nan 0.000 0.451 57 Q N 2.126 122.019 119.800 0.154 0.000 2.296 57 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 57 Q C 0.124 176.100 176.000 -0.040 0.000 0.981 57 Q CA -0.095 55.725 55.803 0.030 0.000 0.905 57 Q CB 0.888 29.638 28.738 0.021 0.000 1.186 57 Q HN 0.530 nan 8.270 nan 0.000 0.399 58 V N 3.157 123.008 119.914 -0.105 0.000 3.528 58 V HA 0.423 4.543 4.120 0.000 0.000 0.294 58 V C 0.223 176.262 176.094 -0.090 0.000 1.404 58 V CA 0.995 63.260 62.300 -0.057 0.000 1.065 58 V CB 0.626 32.445 31.823 -0.008 0.000 0.904 58 V HN 0.895 nan 8.190 nan 0.000 0.435 59 G N -1.025 107.678 108.800 -0.161 0.000 2.321 59 G HA2 0.180 4.140 3.960 0.000 0.000 0.296 59 G HA3 0.180 4.140 3.960 0.000 0.000 0.296 59 G C -1.893 172.893 174.900 -0.191 0.000 1.287 59 G CA -0.707 44.311 45.100 -0.136 0.000 0.846 59 G HN -0.055 nan 8.290 nan 0.000 0.508 60 D N 1.455 121.780 120.400 -0.125 0.000 2.358 60 D HA 0.338 4.978 4.640 0.000 0.000 0.258 60 D C -0.184 176.037 176.300 -0.132 0.000 1.223 60 D CA 0.664 54.599 54.000 -0.107 0.000 0.886 60 D CB 1.040 41.809 40.800 -0.051 0.000 1.120 60 D HN 0.420 nan 8.370 nan 0.000 0.482 61 D N 0.900 121.193 120.400 -0.179 0.000 3.077 61 D HA -0.202 4.438 4.640 0.000 0.000 0.217 61 D C -0.190 175.985 176.300 -0.208 0.000 1.162 61 D CA 0.697 54.640 54.000 -0.095 0.000 0.943 61 D CB -1.149 39.669 40.800 0.029 0.000 1.122 61 D HN 0.449 nan 8.370 nan 0.000 0.413 62 L N 0.704 121.652 121.223 -0.458 0.000 2.298 62 L HA 0.419 4.759 4.340 0.000 0.000 0.284 62 L C -0.613 175.955 176.870 -0.505 0.000 1.013 62 L CA -0.762 53.899 54.840 -0.298 0.000 0.824 62 L CB 0.868 42.842 42.059 -0.142 0.000 1.221 62 L HN -0.125 nan 8.230 nan 0.000 0.418 63 Y N 1.367 121.724 120.300 0.095 0.000 2.409 63 Y HA 0.334 4.884 4.550 0.000 0.000 0.343 63 Y C 0.043 176.032 175.900 0.148 0.000 0.973 63 Y CA -0.838 57.317 58.100 0.091 0.000 1.064 63 Y CB 1.885 40.374 38.460 0.048 0.000 1.207 63 Y HN 0.442 nan 8.280 nan 0.000 0.452 64 E N 2.609 122.957 120.200 0.248 0.000 2.109 64 E HA 0.482 4.832 4.350 0.000 0.000 0.278 64 E C -1.577 175.126 176.600 0.171 0.000 0.954 64 E CA -0.486 56.034 56.400 0.200 0.000 0.779 64 E CB 1.015 30.807 29.700 0.155 0.000 1.093 64 E HN 0.498 nan 8.360 nan 0.000 0.401 65 V N 5.444 125.475 119.914 0.195 0.000 2.370 65 V HA 0.234 4.354 4.120 0.000 0.000 0.279 65 V C -0.120 176.001 176.094 0.044 0.000 1.029 65 V CA -0.677 61.681 62.300 0.096 0.000 0.870 65 V CB 1.515 33.373 31.823 0.057 0.000 0.984 65 V HN 0.466 nan 8.190 nan 0.000 0.451 66 V N 6.441 126.362 119.914 0.013 0.000 2.398 66 V HA 0.425 4.545 4.120 0.000 0.000 0.286 66 V C -0.317 175.786 176.094 0.016 0.000 1.026 66 V CA -0.629 61.671 62.300 0.000 0.000 0.868 66 V CB 1.707 33.540 31.823 0.016 0.000 0.982 66 V HN 0.661 nan 8.190 nan 0.000 0.443 67 L N 6.097 127.337 121.223 0.028 0.000 2.265 67 L HA 0.556 4.896 4.340 0.000 0.000 0.289 67 L C -0.140 176.793 176.870 0.105 0.000 1.033 67 L CA 0.132 55.025 54.840 0.087 0.000 0.814 67 L CB 0.938 43.066 42.059 0.114 0.000 1.203 67 L HN 0.553 nan 8.230 nan 0.000 0.423 68 N N 6.992 125.764 118.700 0.120 0.000 2.422 68 N HA 0.452 5.192 4.740 0.000 0.000 0.266 68 N C -0.975 174.617 175.510 0.137 0.000 1.007 68 N CA -0.101 53.012 53.050 0.105 0.000 0.941 68 N CB 1.877 40.409 38.487 0.075 0.000 1.115 68 N HN 0.570 nan 8.380 nan 0.000 0.492 69 I N 1.245 121.906 120.570 0.153 0.000 2.466 69 I HA 0.220 4.390 4.170 0.000 0.000 0.289 69 I C -0.397 175.841 176.117 0.201 0.000 1.026 69 I CA -0.472 60.964 61.300 0.227 0.000 1.078 69 I CB 1.687 39.873 38.000 0.310 0.000 1.249 69 I HN 0.224 nan 8.210 nan 0.000 0.429 70 S N 5.252 121.068 115.700 0.195 0.000 2.519 70 S HA 0.660 5.130 4.470 0.000 0.000 0.309 70 S C -0.632 174.136 174.600 0.279 0.000 1.100 70 S CA -0.653 57.650 58.200 0.173 0.000 1.059 70 S CB 2.255 65.505 63.200 0.082 0.000 1.008 70 S HN 0.278 nan 8.310 nan 0.000 0.478 71 V N 2.815 122.882 119.914 0.256 0.000 2.577 71 V HA 0.507 4.627 4.120 0.000 0.000 0.303 71 V C -0.502 175.694 176.094 0.170 0.000 1.042 71 V CA -0.506 61.961 62.300 0.277 0.000 0.872 71 V CB 1.793 33.808 31.823 0.319 0.000 0.998 71 V HN 0.921 nan 8.190 nan 0.000 0.423 72 E N 2.642 122.878 120.200 0.060 0.000 2.224 72 E HA 0.606 4.956 4.350 0.000 0.000 0.265 72 E C -1.264 175.186 176.600 -0.250 0.000 0.878 72 E CA -0.420 55.928 56.400 -0.086 0.000 0.759 72 E CB 1.947 31.610 29.700 -0.062 0.000 1.164 72 E HN 0.642 nan 8.360 nan 0.000 0.414 73 T N 3.167 117.387 114.554 -0.557 0.000 2.792 73 T HA 0.444 4.794 4.350 0.000 0.000 0.280 73 T C -0.548 173.832 174.700 -0.534 0.000 0.990 73 T CA -0.647 61.048 62.100 -0.675 0.000 0.960 73 T CB 1.377 69.492 68.868 -1.254 0.000 0.939 73 T HN 0.551 nan 8.240 nan 0.000 0.439 74 T N 0.808 115.131 114.554 -0.384 0.000 2.916 74 T HA 0.737 5.087 4.350 0.000 0.000 0.292 74 T C -0.855 173.657 174.700 -0.314 0.000 1.055 74 T CA -1.020 60.907 62.100 -0.288 0.000 1.009 74 T CB 1.022 69.775 68.868 -0.191 0.000 1.118 74 T HN 0.136 nan 8.240 nan 0.000 0.497 75 L N 2.864 123.945 121.223 -0.238 0.000 2.275 75 L HA 0.350 4.690 4.340 0.000 0.000 0.288 75 L C 1.817 178.597 176.870 -0.150 0.000 1.046 75 L CA -0.238 54.463 54.840 -0.231 0.000 0.805 75 L CB 0.843 42.824 42.059 -0.130 0.000 1.193 75 L HN 0.959 nan 8.230 nan 0.000 0.426 76 E N 1.351 121.458 120.200 -0.155 0.000 2.058 76 E HA -0.231 4.119 4.350 0.000 0.000 0.194 76 E C -0.119 176.441 176.600 -0.066 0.000 0.997 76 E CA 1.572 57.909 56.400 -0.105 0.000 0.801 76 E CB -0.204 29.435 29.700 -0.103 0.000 0.746 76 E HN 0.688 nan 8.360 nan 0.000 0.450 77 D N 0.834 121.203 120.400 -0.051 0.000 2.494 77 D HA -0.003 4.637 4.640 0.000 0.000 0.249 77 D C 0.686 176.976 176.300 -0.015 0.000 1.223 77 D CA 0.699 54.683 54.000 -0.026 0.000 0.865 77 D CB 0.262 41.054 40.800 -0.012 0.000 0.974 77 D HN 0.299 nan 8.370 nan 0.000 0.491 78 S N -3.248 112.437 115.700 -0.024 0.000 2.067 78 S HA 0.272 4.742 4.470 0.000 0.000 0.249 78 S C 1.735 176.321 174.600 -0.024 0.000 0.916 78 S CA 0.146 58.339 58.200 -0.013 0.000 1.458 78 S CB -0.267 62.936 63.200 0.004 0.000 1.037 78 S HN 0.577 nan 8.310 nan 0.000 0.483 79 G N 1.935 110.709 108.800 -0.044 0.000 2.212 79 G HA2 -0.234 3.726 3.960 0.000 0.000 0.266 79 G HA3 -0.234 3.726 3.960 0.000 0.000 0.266 79 G C -0.354 174.513 174.900 -0.054 0.000 0.978 79 G CA 0.399 45.467 45.100 -0.053 0.000 0.632 79 G HN 0.628 nan 8.290 nan 0.000 0.537 80 D N 0.353 120.729 120.400 -0.039 0.000 2.472 80 D HA 0.340 4.980 4.640 0.000 0.000 0.237 80 D C 0.920 177.182 176.300 -0.064 0.000 1.141 80 D CA 0.095 54.077 54.000 -0.029 0.000 0.875 80 D CB 1.376 42.180 40.800 0.006 0.000 1.192 80 D HN 0.169 nan 8.370 nan 0.000 0.450 81 V N 2.391 122.266 119.914 -0.065 0.000 2.488 81 V HA 0.239 4.359 4.120 0.000 0.000 0.277 81 V C 1.269 177.302 176.094 -0.101 0.000 1.046 81 V CA -0.044 62.191 62.300 -0.109 0.000 0.986 81 V CB 0.981 32.750 31.823 -0.090 0.000 0.989 81 V HN 0.719 nan 8.190 nan 0.000 0.475 82 A N 5.794 128.495 122.820 -0.199 0.000 1.861 82 A HA 0.396 4.716 4.320 0.000 0.000 0.212 82 A C 0.519 177.993 177.584 -0.183 0.000 1.199 82 A CA 1.218 53.165 52.037 -0.150 0.000 0.613 82 A CB 0.064 18.900 19.000 -0.274 0.000 0.846 82 A HN 1.078 nan 8.150 nan 0.000 0.446 83 F N -3.102 116.637 119.950 -0.352 0.000 2.703 83 F HA 0.734 5.261 4.527 0.000 0.000 0.308 83 F C -1.506 174.073 175.800 -0.369 0.000 1.126 83 F CA -2.153 55.581 58.000 -0.444 0.000 0.959 83 F CB 0.561 39.158 39.000 -0.671 0.000 1.297 83 F HN -0.037 nan 8.300 nan 0.000 0.441 84 I N 2.390 122.912 120.570 -0.079 0.000 2.498 84 I HA 0.588 4.758 4.170 0.000 0.000 0.290 84 I C -1.251 174.818 176.117 -0.080 0.000 1.032 84 I CA -0.854 60.426 61.300 -0.033 0.000 1.073 84 I CB 1.921 39.883 38.000 -0.063 0.000 1.251 84 I HN 0.933 nan 8.210 nan 0.000 0.426 85 C N 5.709 125.067 119.300 0.097 0.000 2.446 85 C HA 0.504 4.964 4.460 0.000 0.000 0.329 85 C C -0.846 174.241 174.990 0.162 0.000 1.166 85 C CA -0.186 58.923 59.018 0.152 0.000 1.341 85 C CB 0.930 28.851 27.740 0.302 0.000 1.970 85 C HN 0.847 nan 8.230 nan 0.000 0.452 86 E N 3.883 124.165 120.200 0.137 0.000 2.210 86 E HA 0.672 5.022 4.350 0.000 0.000 0.266 86 E C -1.292 175.377 176.600 0.114 0.000 0.883 86 E CA -0.620 55.852 56.400 0.120 0.000 0.761 86 E CB 2.448 32.201 29.700 0.088 0.000 1.156 86 E HN 0.458 nan 8.360 nan 0.000 0.412 87 V N 2.751 122.730 119.914 0.108 0.000 2.709 87 V HA 0.313 4.433 4.120 0.000 0.000 0.308 87 V C -0.583 175.556 176.094 0.074 0.000 1.062 87 V CA -0.793 61.558 62.300 0.085 0.000 0.901 87 V CB 2.186 34.054 31.823 0.074 0.000 1.003 87 V HN 0.562 nan 8.190 nan 0.000 0.425 88 K N 3.095 123.529 120.400 0.056 0.000 2.540 88 K HA 0.431 4.751 4.320 0.000 0.000 0.218 88 K C -0.683 175.924 176.600 0.012 0.000 1.017 88 K CA -0.504 55.809 56.287 0.043 0.000 1.029 88 K CB 1.097 33.626 32.500 0.047 0.000 1.348 88 K HN 0.647 nan 8.250 nan 0.000 0.508 89 Q N 2.143 121.943 119.800 0.001 0.000 2.256 89 Q HA 0.544 4.884 4.340 0.000 0.000 0.254 89 Q C -1.336 174.598 176.000 -0.109 0.000 0.916 89 Q CA -0.163 55.611 55.803 -0.049 0.000 0.932 89 Q CB 1.553 30.284 28.738 -0.012 0.000 1.207 89 Q HN 0.611 nan 8.270 nan 0.000 0.426 90 A N 2.334 124.987 122.820 -0.278 0.000 2.485 90 A HA 1.003 5.323 4.320 0.000 0.000 0.292 90 A C -0.663 176.576 177.584 -0.576 0.000 1.147 90 A CA -0.255 51.549 52.037 -0.388 0.000 0.750 90 A CB 1.836 20.550 19.000 -0.477 0.000 1.331 90 A HN 0.836 nan 8.150 nan 0.000 0.419 91 G N -1.130 107.425 108.800 -0.409 0.000 2.742 91 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 91 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 91 G C -1.903 172.838 174.900 -0.266 0.000 1.436 91 G CA -0.338 44.478 45.100 -0.473 0.000 0.928 91 G HN 0.970 nan 8.290 nan 0.000 0.520 92 V N 1.645 121.393 119.914 -0.276 0.000 2.370 92 V HA 0.655 4.775 4.120 0.000 0.000 0.283 92 V C -0.866 175.125 176.094 -0.170 0.000 1.023 92 V CA -0.387 61.894 62.300 -0.032 0.000 0.857 92 V CB 0.587 32.454 31.823 0.073 0.000 0.985 92 V HN 0.518 nan 8.190 nan 0.000 0.443 93 F N 1.714 121.699 119.950 0.059 0.000 2.561 93 F HA 0.546 5.073 4.527 0.000 0.000 0.321 93 F C 0.625 176.486 175.800 0.102 0.000 1.065 93 F CA -0.822 57.215 58.000 0.062 0.000 0.934 93 F CB 1.916 40.944 39.000 0.047 0.000 1.215 93 F HN 0.201 nan 8.300 nan 0.000 0.471 94 T N 3.958 118.679 114.554 0.279 0.000 2.753 94 T HA 0.648 4.998 4.350 0.000 0.000 0.297 94 T C -0.375 174.455 174.700 0.217 0.000 0.981 94 T CA -0.206 62.008 62.100 0.191 0.000 0.956 94 T CB -0.152 68.780 68.868 0.106 0.000 0.936 94 T HN 0.292 nan 8.240 nan 0.000 0.463 95 I N 3.416 124.155 120.570 0.283 0.000 2.498 95 I HA 0.593 4.763 4.170 0.000 0.000 0.290 95 I C -0.096 176.140 176.117 0.199 0.000 1.032 95 I CA -0.672 60.746 61.300 0.196 0.000 1.073 95 I CB 2.000 40.051 38.000 0.085 0.000 1.251 95 I HN 0.653 nan 8.210 nan 0.000 0.426 96 S N 2.732 118.491 115.700 0.099 0.000 2.552 96 S HA 0.743 5.213 4.470 0.000 0.000 0.272 96 S C -0.101 174.524 174.600 0.041 0.000 1.150 96 S CA -0.198 58.051 58.200 0.083 0.000 0.849 96 S CB 1.773 65.022 63.200 0.082 0.000 1.113 96 S HN 1.457 nan 8.310 nan 0.000 0.458 97 G N 0.365 109.186 108.800 0.034 0.000 2.303 97 G HA2 -0.030 3.930 3.960 0.000 0.000 0.260 97 G HA3 -0.030 3.930 3.960 0.000 0.000 0.260 97 G C -0.887 174.016 174.900 0.006 0.000 1.106 97 G CA 0.135 45.247 45.100 0.020 0.000 0.900 97 G HN 1.027 nan 8.290 nan 0.000 0.495 98 L N -0.804 120.418 121.223 -0.001 0.000 2.422 98 L HA 0.714 5.054 4.340 0.000 0.000 0.264 98 L C 0.107 176.972 176.870 -0.009 0.000 0.984 98 L CA -1.173 53.657 54.840 -0.016 0.000 0.819 98 L CB 1.858 43.891 42.059 -0.044 0.000 1.330 98 L HN 0.135 nan 8.230 nan 0.000 0.410 99 E N 0.602 120.799 120.200 -0.005 0.000 2.392 99 E HA 0.090 4.440 4.350 0.000 0.000 0.259 99 E C 0.348 176.955 176.600 0.013 0.000 1.108 99 E CA 0.021 56.426 56.400 0.008 0.000 0.916 99 E CB 0.558 30.265 29.700 0.012 0.000 0.989 99 E HN 0.502 nan 8.360 nan 0.000 0.432 100 D N 1.044 121.461 120.400 0.029 0.000 2.191 100 D HA -0.216 4.424 4.640 0.000 0.000 0.190 100 D C 1.632 177.978 176.300 0.077 0.000 1.007 100 D CA 1.441 55.471 54.000 0.049 0.000 0.865 100 D CB -0.217 40.620 40.800 0.061 0.000 0.929 100 D HN 0.206 nan 8.370 nan 0.000 0.447 101 V N 0.178 120.148 119.914 0.092 0.000 2.323 101 V HA -0.217 3.903 4.120 0.000 0.000 0.244 101 V C 2.363 178.485 176.094 0.048 0.000 1.041 101 V CA 1.452 63.848 62.300 0.161 0.000 1.025 101 V CB -0.535 31.396 31.823 0.179 0.000 0.656 101 V HN 0.058 nan 8.190 nan 0.000 0.451 102 Q N -0.745 119.048 119.800 -0.012 0.000 2.135 102 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 102 Q C 2.064 177.996 176.000 -0.112 0.000 0.981 102 Q CA 1.958 57.715 55.803 -0.077 0.000 0.856 102 Q CB -0.634 28.072 28.738 -0.053 0.000 0.902 102 Q HN 0.597 nan 8.270 nan 0.000 0.425 103 M N -0.165 119.378 119.600 -0.096 0.000 2.132 103 M HA -0.005 4.475 4.480 0.000 0.000 0.263 103 M C 1.801 177.976 176.300 -0.208 0.000 1.065 103 M CA 1.776 56.983 55.300 -0.155 0.000 1.122 103 M CB -0.586 31.938 32.600 -0.127 0.000 1.365 103 M HN 0.151 nan 8.290 nan 0.000 0.411 104 A N -1.137 121.612 122.820 -0.119 0.000 1.933 104 A HA -0.236 4.084 4.320 0.000 0.000 0.218 104 A C 2.331 179.686 177.584 -0.381 0.000 1.175 104 A CA 1.965 53.934 52.037 -0.113 0.000 0.628 104 A CB -1.361 17.820 19.000 0.302 0.000 0.814 104 A HN 0.780 nan 8.150 nan 0.000 0.444 105 H N -1.248 117.350 119.070 -0.788 0.000 2.395 105 H HA -0.142 4.414 4.556 0.000 0.000 0.299 105 H C 2.266 177.255 175.328 -0.566 0.000 1.070 105 H CA 1.758 57.129 56.048 -1.128 0.000 1.356 105 H CB -0.231 28.828 29.762 -1.170 0.000 1.401 105 H HN 0.513 nan 8.280 nan 0.000 0.524 106 C N 0.815 119.862 119.300 -0.422 0.000 2.429 106 C HA -0.063 4.397 4.460 0.000 0.000 0.277 106 C C 2.926 177.629 174.990 -0.477 0.000 1.262 106 C CA 0.617 59.393 59.018 -0.403 0.000 1.733 106 C CB -1.271 26.292 27.740 -0.295 0.000 2.010 106 C HN 0.528 nan 8.230 nan 0.000 0.483 107 L N 0.438 121.389 121.223 -0.453 0.000 2.240 107 L HA -0.002 4.338 4.340 0.000 0.000 0.211 107 L C 2.516 179.141 176.870 -0.408 0.000 1.106 107 L CA 1.935 56.513 54.840 -0.437 0.000 0.793 107 L CB -0.653 41.165 42.059 -0.401 0.000 0.927 107 L HN 0.565 nan 8.230 nan 0.000 0.446 108 T N -6.686 107.618 114.554 -0.417 0.000 3.023 108 T HA 0.105 4.455 4.350 0.000 0.000 0.253 108 T C 1.494 176.047 174.700 -0.245 0.000 1.038 108 T CA 0.514 62.430 62.100 -0.306 0.000 0.962 108 T CB 0.846 69.551 68.868 -0.272 0.000 1.018 108 T HN 0.103 nan 8.240 nan 0.000 0.521 109 S N 0.341 115.792 115.700 -0.414 0.000 3.526 109 S HA 0.139 4.609 4.470 0.000 0.000 0.222 109 S C 1.790 176.125 174.600 -0.442 0.000 1.001 109 S CA 0.049 58.027 58.200 -0.370 0.000 0.831 109 S CB -0.193 62.670 63.200 -0.562 0.000 0.941 109 S HN 0.388 nan 8.310 nan 0.000 0.585 110 Q N 0.532 120.020 119.800 -0.521 0.000 2.045 110 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 110 Q C 2.437 178.224 176.000 -0.354 0.000 0.991 110 Q CA 2.173 57.762 55.803 -0.356 0.000 0.851 110 Q CB -0.533 28.016 28.738 -0.316 0.000 0.911 110 Q HN 0.605 nan 8.270 nan 0.000 0.418 111 C N 0.315 119.313 119.300 -0.502 0.000 2.442 111 C HA -0.083 4.377 4.460 0.000 0.000 0.279 111 C C -0.279 174.488 174.990 -0.372 0.000 1.237 111 C CA 0.602 59.255 59.018 -0.608 0.000 1.722 111 C CB -1.564 25.581 27.740 -0.993 0.000 2.056 111 C HN 0.401 nan 8.230 nan 0.000 0.469 112 P HA -0.144 nan 4.420 nan 0.000 0.217 112 P C 1.337 178.228 177.300 -0.681 0.000 1.148 112 P CA 1.429 64.136 63.100 -0.656 0.000 0.828 112 P CB -0.414 30.635 31.700 -1.084 0.000 0.783 113 N N -1.004 117.334 118.700 -0.604 0.000 2.244 113 N HA -0.099 4.641 4.740 0.000 0.000 0.183 113 N C 1.526 177.074 175.510 0.063 0.000 1.016 113 N CA 1.139 54.096 53.050 -0.156 0.000 0.866 113 N CB -0.208 38.247 38.487 -0.054 0.000 0.980 113 N HN 0.153 nan 8.380 nan 0.000 0.430 114 M N 0.247 119.880 119.600 0.055 0.000 2.349 114 M HA -0.025 4.455 4.480 0.000 0.000 0.266 114 M C 1.916 178.406 176.300 0.317 0.000 1.076 114 M CA 0.778 56.197 55.300 0.199 0.000 1.126 114 M CB 0.042 32.796 32.600 0.257 0.000 1.392 114 M HN 0.121 nan 8.290 nan 0.000 0.440 115 L N -1.390 119.983 121.223 0.250 0.000 2.240 115 L HA -0.092 4.248 4.340 0.000 0.000 0.211 115 L C 2.337 179.380 176.870 0.288 0.000 1.106 115 L CA 0.588 55.594 54.840 0.278 0.000 0.793 115 L CB -0.550 41.592 42.059 0.138 0.000 0.927 115 L HN 0.171 nan 8.230 nan 0.000 0.446 116 F N 2.471 122.511 119.950 0.151 0.000 2.069 116 F HA -0.143 4.384 4.527 0.000 0.000 0.298 116 F C -0.265 175.607 175.800 0.121 0.000 1.113 116 F CA 1.890 60.007 58.000 0.194 0.000 1.214 116 F CB -1.372 37.811 39.000 0.305 0.000 0.978 116 F HN 0.040 nan 8.300 nan 0.000 0.474 117 P HA -0.232 nan 4.420 nan 0.000 0.218 117 P C 1.184 178.333 177.300 -0.252 0.000 1.146 117 P CA 1.879 64.923 63.100 -0.095 0.000 0.813 117 P CB -0.451 31.152 31.700 -0.161 0.000 0.778 118 Y N 0.501 120.779 120.300 -0.038 0.000 2.220 118 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 118 Y C 2.895 178.731 175.900 -0.108 0.000 1.129 118 Y CA 1.097 59.163 58.100 -0.057 0.000 1.161 118 Y CB -1.276 37.158 38.460 -0.043 0.000 0.997 118 Y HN -0.068 nan 8.280 nan 0.000 0.522 119 A N 0.393 123.194 122.820 -0.031 0.000 1.972 119 A HA -0.201 4.119 4.320 0.000 0.000 0.219 119 A C 2.261 179.707 177.584 -0.231 0.000 1.169 119 A CA 1.647 53.601 52.037 -0.139 0.000 0.635 119 A CB -0.666 18.205 19.000 -0.215 0.000 0.810 119 A HN 0.429 nan 8.150 nan 0.000 0.446 120 R N -0.382 119.905 120.500 -0.355 0.000 2.073 120 R HA -0.160 4.180 4.340 0.000 0.000 0.234 120 R C 2.167 178.388 176.300 -0.132 0.000 1.134 120 R CA 1.650 57.585 56.100 -0.276 0.000 0.952 120 R CB -0.275 29.894 30.300 -0.219 0.000 0.850 120 R HN 0.528 nan 8.270 nan 0.000 0.433 121 E N 0.913 121.050 120.200 -0.106 0.000 2.110 121 E HA -0.191 4.159 4.350 0.000 0.000 0.193 121 E C 1.972 178.540 176.600 -0.054 0.000 0.988 121 E CA 0.938 57.297 56.400 -0.068 0.000 0.804 121 E CB -0.125 29.540 29.700 -0.058 0.000 0.745 121 E HN 0.318 nan 8.360 nan 0.000 0.458 122 L N 0.524 121.721 121.223 -0.043 0.000 2.017 122 L HA -0.148 4.192 4.340 0.000 0.000 0.208 122 L C 2.463 179.304 176.870 -0.049 0.000 1.073 122 L CA 1.428 56.248 54.840 -0.033 0.000 0.745 122 L CB -0.762 41.291 42.059 -0.009 0.000 0.894 122 L HN -0.051 nan 8.230 nan 0.000 0.432 123 V N -1.074 118.815 119.914 -0.041 0.000 2.295 123 V HA -0.281 3.839 4.120 0.000 0.000 0.246 123 V C 2.756 178.815 176.094 -0.059 0.000 1.049 123 V CA 1.887 64.177 62.300 -0.017 0.000 1.024 123 V CB -0.733 31.091 31.823 0.002 0.000 0.648 123 V HN 0.610 nan 8.190 nan 0.000 0.447 124 S N -0.085 115.578 115.700 -0.061 0.000 2.356 124 S HA -0.266 4.204 4.470 0.000 0.000 0.223 124 S C 1.928 176.466 174.600 -0.103 0.000 1.032 124 S CA 2.211 60.374 58.200 -0.062 0.000 1.005 124 S CB -0.527 62.646 63.200 -0.045 0.000 0.867 124 S HN 0.715 nan 8.310 nan 0.000 0.449 125 N N 0.625 119.260 118.700 -0.109 0.000 2.043 125 N HA -0.047 4.693 4.740 0.000 0.000 0.193 125 N C 1.745 177.119 175.510 -0.227 0.000 1.037 125 N CA 1.818 54.789 53.050 -0.132 0.000 0.851 125 N CB -0.345 38.082 38.487 -0.100 0.000 1.027 125 N HN 0.376 nan 8.380 nan 0.000 0.422 126 L N -0.451 120.592 121.223 -0.300 0.000 2.046 126 L HA -0.148 4.192 4.340 0.000 0.000 0.208 126 L C 2.269 178.558 176.870 -0.968 0.000 1.077 126 L CA 0.769 55.234 54.840 -0.625 0.000 0.747 126 L CB -0.571 41.147 42.059 -0.568 0.000 0.896 126 L HN 0.125 nan 8.230 nan 0.000 0.432 127 V N 0.248 119.809 119.914 -0.589 0.000 2.332 127 V HA -0.308 3.812 4.120 0.000 0.000 0.248 127 V C 2.320 178.309 176.094 -0.174 0.000 1.055 127 V CA 1.853 63.926 62.300 -0.378 0.000 1.038 127 V CB -0.653 31.041 31.823 -0.215 0.000 0.651 127 V HN 0.505 nan 8.190 nan 0.000 0.450 128 N N 0.163 118.754 118.700 -0.181 0.000 2.094 128 N HA -0.176 4.564 4.740 0.000 0.000 0.191 128 N C 1.886 177.292 175.510 -0.174 0.000 1.023 128 N CA 1.203 54.171 53.050 -0.136 0.000 0.857 128 N CB -0.361 38.050 38.487 -0.126 0.000 1.013 128 N HN 0.340 nan 8.380 nan 0.000 0.426 129 R N 0.204 120.555 120.500 -0.248 0.000 2.237 129 R HA 0.012 4.352 4.340 0.000 0.000 0.219 129 R C 1.791 177.981 176.300 -0.183 0.000 1.080 129 R CA 0.492 56.458 56.100 -0.223 0.000 0.995 129 R CB -0.918 29.224 30.300 -0.264 0.000 0.875 129 R HN 0.262 nan 8.270 nan 0.000 0.462 130 G N 0.383 109.085 108.800 -0.163 0.000 3.042 130 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 130 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 130 G C 0.179 174.840 174.900 -0.399 0.000 1.166 130 G CA 0.627 45.695 45.100 -0.053 0.000 0.767 130 G HN 0.289 nan 8.290 nan 0.000 0.546 131 T N -2.267 112.105 114.554 -0.304 0.000 4.194 131 T HA -0.250 4.100 4.350 0.000 0.000 0.339 131 T C 0.142 174.567 174.700 -0.459 0.000 0.757 131 T CA 0.600 62.469 62.100 -0.385 0.000 1.931 131 T CB -2.999 65.581 68.868 -0.481 0.000 1.886 131 T HN 0.217 nan 8.240 nan 0.000 0.878 132 F N 1.884 121.785 119.950 -0.083 0.000 2.399 132 F HA 0.601 5.128 4.527 0.000 0.000 0.328 132 F C -1.411 174.275 175.800 -0.190 0.000 1.084 132 F CA -2.618 55.303 58.000 -0.131 0.000 1.053 132 F CB 0.913 40.032 39.000 0.199 0.000 1.209 132 F HN -0.039 nan 8.300 nan 0.000 0.502 133 P HA 0.061 nan 4.420 nan 0.000 0.268 133 P C -0.773 176.605 177.300 0.130 0.000 1.205 133 P CA -0.285 62.779 63.100 -0.061 0.000 0.771 133 P CB 0.477 32.086 31.700 -0.152 0.000 0.858 134 A N 3.003 125.871 122.820 0.080 0.000 2.624 134 A HA 0.090 4.410 4.320 0.000 0.000 0.231 134 A C 0.043 177.717 177.584 0.150 0.000 1.034 134 A CA 0.398 52.489 52.037 0.089 0.000 0.754 134 A CB -0.682 18.345 19.000 0.045 0.000 0.953 134 A HN 0.596 nan 8.150 nan 0.000 0.509 135 L N 3.058 124.360 121.223 0.131 0.000 2.427 135 L HA 0.454 4.794 4.340 0.000 0.000 0.264 135 L C -1.263 175.648 176.870 0.068 0.000 0.989 135 L CA -0.470 54.459 54.840 0.147 0.000 0.865 135 L CB 1.237 43.446 42.059 0.249 0.000 1.209 135 L HN 0.592 nan 8.230 nan 0.000 0.430 136 N N 6.463 125.191 118.700 0.047 0.000 2.707 136 N HA 0.349 5.089 4.740 0.000 0.000 0.235 136 N C -0.597 174.918 175.510 0.009 0.000 1.028 136 N CA -0.420 52.641 53.050 0.018 0.000 0.906 136 N CB 1.653 40.152 38.487 0.020 0.000 1.131 136 N HN 0.617 nan 8.380 nan 0.000 0.509 137 L N 1.333 122.542 121.223 -0.023 0.000 2.628 137 L HA -0.097 4.243 4.340 0.000 0.000 0.292 137 L C 1.265 178.160 176.870 0.042 0.000 1.250 137 L CA 0.323 55.128 54.840 -0.059 0.000 0.892 137 L CB -0.165 41.818 42.059 -0.125 0.000 1.138 137 L HN 0.467 nan 8.230 nan 0.000 0.502 138 S N 3.049 118.741 115.700 -0.013 0.000 2.579 138 S HA 0.325 4.795 4.470 0.000 0.000 0.275 138 S C -2.211 172.395 174.600 0.010 0.000 1.345 138 S CA -1.439 56.765 58.200 0.007 0.000 1.031 138 S CB 0.414 63.603 63.200 -0.018 0.000 0.892 138 S HN 0.401 nan 8.310 nan 0.000 0.529 139 P HA 0.170 nan 4.420 nan 0.000 0.264 139 P C -0.989 176.177 177.300 -0.224 0.000 1.179 139 P CA -0.127 62.928 63.100 -0.074 0.000 0.763 139 P CB 0.295 31.975 31.700 -0.033 0.000 0.806 140 V N 3.240 122.877 119.914 -0.462 0.000 2.769 140 V HA 0.419 4.539 4.120 0.000 0.000 0.312 140 V C -0.013 175.775 176.094 -0.510 0.000 1.061 140 V CA -0.623 61.318 62.300 -0.599 0.000 0.931 140 V CB 2.136 33.307 31.823 -1.087 0.000 1.010 140 V HN 0.566 nan 8.190 nan 0.000 0.433 141 N N 2.328 120.763 118.700 -0.441 0.000 2.443 141 N HA 0.350 5.090 4.740 0.000 0.000 0.269 141 N C -0.182 175.144 175.510 -0.306 0.000 0.985 141 N CA -0.353 52.553 53.050 -0.239 0.000 0.921 141 N CB 1.420 39.850 38.487 -0.095 0.000 1.195 141 N HN 0.476 nan 8.380 nan 0.000 0.492 142 F N 1.127 121.042 119.950 -0.060 0.000 2.710 142 F HA 0.122 4.649 4.527 0.000 0.000 0.298 142 F C 1.864 177.678 175.800 0.025 0.000 1.137 142 F CA -0.179 57.799 58.000 -0.037 0.000 1.444 142 F CB 0.225 39.181 39.000 -0.073 0.000 1.111 142 F HN 0.400 nan 8.300 nan 0.000 0.580 143 D N 0.872 121.394 120.400 0.205 0.000 2.133 143 D HA -0.221 4.419 4.640 0.000 0.000 0.195 143 D C 2.408 178.851 176.300 0.239 0.000 0.997 143 D CA 1.488 55.658 54.000 0.284 0.000 0.840 143 D CB -0.380 40.579 40.800 0.265 0.000 0.947 143 D HN 0.266 nan 8.370 nan 0.000 0.452 144 A N 0.841 123.729 122.820 0.114 0.000 1.892 144 A HA -0.206 4.114 4.320 0.000 0.000 0.218 144 A C 2.463 180.093 177.584 0.076 0.000 1.188 144 A CA 1.274 53.344 52.037 0.056 0.000 0.631 144 A CB -0.906 18.089 19.000 -0.009 0.000 0.822 144 A HN 0.236 nan 8.150 nan 0.000 0.447 145 L N -1.981 119.307 121.223 0.109 0.000 1.970 145 L HA -0.184 4.156 4.340 0.000 0.000 0.212 145 L C 2.481 179.481 176.870 0.216 0.000 1.071 145 L CA 1.817 56.742 54.840 0.142 0.000 0.751 145 L CB -0.767 41.397 42.059 0.176 0.000 0.889 145 L HN 0.514 nan 8.230 nan 0.000 0.432 146 F N 0.684 120.697 119.950 0.105 0.000 2.082 146 F HA -0.308 4.219 4.527 0.000 0.000 0.298 146 F C 2.171 178.092 175.800 0.201 0.000 1.091 146 F CA 1.976 60.054 58.000 0.131 0.000 1.230 146 F CB -0.949 38.136 39.000 0.141 0.000 0.983 146 F HN -0.182 nan 8.300 nan 0.000 0.485 147 V N 0.846 120.633 119.914 -0.211 0.000 2.223 147 V HA -0.322 3.798 4.120 0.000 0.000 0.244 147 V C 2.370 178.377 176.094 -0.145 0.000 1.045 147 V CA 2.391 64.486 62.300 -0.342 0.000 1.000 147 V CB -0.942 30.779 31.823 -0.170 0.000 0.635 147 V HN 0.353 nan 8.190 nan 0.000 0.445 148 E N -1.100 119.082 120.200 -0.031 0.000 2.284 148 E HA -0.293 4.057 4.350 0.000 0.000 0.200 148 E C 1.953 178.571 176.600 0.030 0.000 1.008 148 E CA 1.855 58.253 56.400 -0.002 0.000 0.829 148 E CB -0.252 29.463 29.700 0.025 0.000 0.744 148 E HN 0.783 nan 8.360 nan 0.000 0.491 149 Y N 0.699 120.976 120.300 -0.039 0.000 2.130 149 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 149 Y C 2.176 178.055 175.900 -0.034 0.000 1.124 149 Y CA 1.319 59.421 58.100 0.004 0.000 1.118 149 Y CB -0.136 38.381 38.460 0.095 0.000 0.994 149 Y HN -0.081 nan 8.280 nan 0.000 0.497 150 M N 0.993 120.533 119.600 -0.100 0.000 2.195 150 M HA -0.283 4.197 4.480 0.000 0.000 0.260 150 M C 1.577 177.753 176.300 -0.207 0.000 1.066 150 M CA 1.655 56.834 55.300 -0.201 0.000 1.089 150 M CB -1.588 30.842 32.600 -0.282 0.000 1.377 150 M HN 0.519 nan 8.290 nan 0.000 0.411 151 N N -0.522 118.073 118.700 -0.173 0.000 2.250 151 N HA -0.099 4.641 4.740 0.000 0.000 0.181 151 N C 2.010 177.439 175.510 -0.134 0.000 1.017 151 N CA 1.186 54.158 53.050 -0.131 0.000 0.866 151 N CB -0.097 38.331 38.487 -0.099 0.000 0.985 151 N HN 0.444 nan 8.380 nan 0.000 0.429 152 R N 1.182 121.586 120.500 -0.161 0.000 2.115 152 R HA -0.052 4.288 4.340 0.000 0.000 0.230 152 R C 2.295 178.480 176.300 -0.191 0.000 1.111 152 R CA 1.817 57.826 56.100 -0.151 0.000 0.976 152 R CB -1.957 28.262 30.300 -0.136 0.000 0.870 152 R HN 0.451 nan 8.270 nan 0.000 0.445 153 Q N -0.865 118.755 119.800 -0.299 0.000 2.084 153 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 153 Q C 2.613 178.524 176.000 -0.148 0.000 0.978 153 Q CA 2.577 58.218 55.803 -0.271 0.000 0.844 153 Q CB -1.414 27.104 28.738 -0.367 0.000 0.898 153 Q HN 0.906 nan 8.270 nan 0.000 0.426 154 Q N -0.158 119.564 119.800 -0.130 0.000 2.376 154 Q HA 0.366 4.707 4.340 0.000 0.000 0.211 154 Q C 1.707 177.667 176.000 -0.067 0.000 0.986 154 Q CA 1.576 57.329 55.803 -0.083 0.000 0.886 154 Q CB -1.063 27.629 28.738 -0.077 0.000 0.927 154 Q HN 1.228 nan 8.270 nan 0.000 0.457 155 A N 0.000 122.776 122.820 -0.074 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 155 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486