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 1auo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPLILQPA KPADACVIWL HGLGADRYDF MPVAEALQES LLTTRFVLPQ DATA SEQUENCE APTRPVTING GYEMPSWYDI KAMSPARSIS LEELEVSAKM VTDLIEAQKR DATA SEQUENCE TGIDASRIFL AGFSQGGAVV FHTAFINWQG PLGGVIALST YAPTFGDELE DATA SEQUENCE LSASQQRIPA LCLHGQYDDV VQNAMGRSAF EHLKSRGVTV TWQEYPMGHE DATA SEQUENCE VLPQEIHDIG AWLAARLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 T N 4.002 118.567 114.554 0.019 0.000 2.888 2 T HA 0.158 4.509 4.350 0.001 0.000 0.301 2 T C 0.162 174.879 174.700 0.027 0.000 1.001 2 T CA 0.057 62.169 62.100 0.019 0.000 1.147 2 T CB 0.424 69.298 68.868 0.011 0.000 0.931 2 T HN 0.457 nan 8.240 nan 0.000 0.541 3 E N 3.669 123.883 120.200 0.024 0.000 2.404 3 E HA 0.180 4.531 4.350 0.001 0.000 0.261 3 E C -2.128 174.483 176.600 0.020 0.000 1.074 3 E CA -1.900 54.517 56.400 0.028 0.000 0.917 3 E CB 0.169 29.883 29.700 0.024 0.000 0.965 3 E HN 0.355 nan 8.360 nan 0.000 0.433 4 P HA 0.171 nan 4.420 nan 0.000 0.277 4 P C -0.245 177.056 177.300 0.001 0.000 1.240 4 P CA -0.212 62.909 63.100 0.034 0.000 0.798 4 P CB 0.543 32.282 31.700 0.066 0.000 0.979 5 L N 2.633 123.835 121.223 -0.035 0.000 2.397 5 L HA 0.316 4.657 4.340 0.001 0.000 0.271 5 L C 0.381 177.265 176.870 0.023 0.000 1.148 5 L CA 0.009 54.825 54.840 -0.041 0.000 0.825 5 L CB 0.113 42.100 42.059 -0.120 0.000 1.117 5 L HN 0.217 nan 8.230 nan 0.000 0.456 6 I N 4.457 125.047 120.570 0.035 0.000 2.448 6 I HA 0.282 4.452 4.170 0.001 0.000 0.281 6 I C -0.628 175.528 176.117 0.065 0.000 1.027 6 I CA -0.341 60.993 61.300 0.057 0.000 1.111 6 I CB 1.385 39.412 38.000 0.044 0.000 1.236 6 I HN 0.355 nan 8.210 nan 0.000 0.452 7 L N 6.236 127.518 121.223 0.099 0.000 2.257 7 L HA 0.414 4.755 4.340 0.001 0.000 0.290 7 L C 0.165 177.100 176.870 0.108 0.000 1.044 7 L CA -0.354 54.542 54.840 0.093 0.000 0.810 7 L CB 1.151 43.263 42.059 0.089 0.000 1.193 7 L HN 0.625 nan 8.230 nan 0.000 0.425 8 Q N 5.752 125.596 119.800 0.073 0.000 2.288 8 Q HA 0.362 4.703 4.340 0.001 0.000 0.254 8 Q C -2.224 173.819 176.000 0.071 0.000 0.932 8 Q CA -1.512 54.331 55.803 0.067 0.000 0.902 8 Q CB 1.595 30.360 28.738 0.046 0.000 1.203 8 Q HN 0.352 nan 8.270 nan 0.000 0.415 9 P HA 0.147 nan 4.420 nan 0.000 0.282 9 P C -0.584 176.745 177.300 0.049 0.000 1.287 9 P CA -0.076 63.070 63.100 0.078 0.000 0.792 9 P CB 0.778 32.534 31.700 0.093 0.000 1.163 10 A N 0.228 123.072 122.820 0.041 0.000 1.897 10 A HA -0.051 4.269 4.320 0.001 0.000 0.215 10 A C 1.152 178.752 177.584 0.027 0.000 1.181 10 A CA 1.449 53.503 52.037 0.028 0.000 0.620 10 A CB -0.569 18.445 19.000 0.023 0.000 0.821 10 A HN 0.519 nan 8.150 nan 0.000 0.443 11 K N -0.857 119.562 120.400 0.031 0.000 2.280 11 K HA 0.481 4.801 4.320 0.001 0.000 0.234 11 K C -2.867 173.751 176.600 0.030 0.000 1.028 11 K CA -2.457 53.846 56.287 0.027 0.000 0.882 11 K CB 0.731 33.246 32.500 0.025 0.000 1.194 11 K HN -0.111 nan 8.250 nan 0.000 0.458 12 P HA -0.034 nan 4.420 nan 0.000 0.265 12 P C -1.278 176.039 177.300 0.029 0.000 1.193 12 P CA 0.116 63.231 63.100 0.025 0.000 0.765 12 P CB 0.577 32.289 31.700 0.020 0.000 0.823 13 A N 3.018 125.857 122.820 0.031 0.000 2.440 13 A HA 0.292 4.613 4.320 0.001 0.000 0.251 13 A C 0.533 178.133 177.584 0.027 0.000 1.089 13 A CA 0.044 52.101 52.037 0.033 0.000 0.779 13 A CB -0.117 18.903 19.000 0.034 0.000 1.022 13 A HN 0.648 nan 8.150 nan 0.000 0.492 14 D N -0.273 120.145 120.400 0.030 0.000 2.539 14 D HA 0.472 5.113 4.640 0.001 0.000 0.232 14 D C -0.047 176.274 176.300 0.036 0.000 1.256 14 D CA 0.616 54.632 54.000 0.027 0.000 0.810 14 D CB 0.080 40.895 40.800 0.025 0.000 1.090 14 D HN 0.682 nan 8.370 nan 0.000 0.519 15 A N -0.730 122.116 122.820 0.043 0.000 2.593 15 A HA 0.785 5.106 4.320 0.001 0.000 0.290 15 A C -1.543 176.060 177.584 0.033 0.000 1.126 15 A CA -0.729 51.352 52.037 0.072 0.000 0.695 15 A CB 1.909 20.984 19.000 0.125 0.000 1.290 15 A HN 0.445 nan 8.150 nan 0.000 0.414 16 C N 0.657 119.985 119.300 0.046 0.000 2.931 16 C HA 0.617 5.077 4.460 0.001 0.000 0.370 16 C C -1.521 173.430 174.990 -0.066 0.000 1.071 16 C CA -0.265 58.718 59.018 -0.059 0.000 1.266 16 C CB 0.465 28.173 27.740 -0.053 0.000 1.691 16 C HN 0.915 nan 8.230 nan 0.000 0.511 17 V N 7.204 126.918 119.914 -0.333 0.000 2.347 17 V HA 0.440 4.560 4.120 0.001 0.000 0.280 17 V C 0.187 176.177 176.094 -0.175 0.000 1.021 17 V CA -0.211 61.914 62.300 -0.292 0.000 0.847 17 V CB 1.309 32.751 31.823 -0.636 0.000 0.990 17 V HN 0.729 nan 8.190 nan 0.000 0.444 18 I N 5.005 125.533 120.570 -0.070 0.000 2.325 18 I HA 0.261 4.431 4.170 0.001 0.000 0.291 18 I C -0.500 175.656 176.117 0.064 0.000 1.019 18 I CA 0.054 61.348 61.300 -0.010 0.000 1.302 18 I CB 0.755 38.706 38.000 -0.082 0.000 1.401 18 I HN 0.604 nan 8.210 nan 0.000 0.485 19 W N 8.364 129.638 121.300 -0.044 0.000 2.475 19 W HA 0.458 5.119 4.660 0.001 0.000 0.320 19 W C -1.799 174.701 176.519 -0.033 0.000 1.022 19 W CA -0.968 56.345 57.345 -0.054 0.000 1.240 19 W CB 1.587 31.067 29.460 0.033 0.000 1.328 19 W HN 0.183 nan 8.180 nan 0.000 0.439 20 L N 5.617 126.916 121.223 0.126 0.000 2.307 20 L HA 0.252 4.592 4.340 0.001 0.000 0.282 20 L C 0.742 177.789 176.870 0.296 0.000 1.051 20 L CA -0.495 54.407 54.840 0.105 0.000 0.804 20 L CB 0.830 42.652 42.059 -0.395 0.000 1.197 20 L HN 0.455 nan 8.230 nan 0.000 0.431 21 H N 0.187 119.614 119.070 0.595 0.000 2.490 21 H HA 0.796 5.353 4.556 0.001 0.000 0.354 21 H C 0.361 176.099 175.328 0.683 0.000 1.365 21 H CA -0.556 55.879 56.048 0.646 0.000 1.413 21 H CB 0.362 30.451 29.762 0.545 0.000 1.631 21 H HN 0.591 nan 8.280 nan 0.000 0.607 22 G N -0.548 108.753 108.800 0.835 0.000 2.568 22 G HA2 0.358 4.318 3.960 0.001 0.000 0.293 22 G HA3 0.358 4.318 3.960 0.001 0.000 0.293 22 G C -0.819 174.394 174.900 0.522 0.000 1.347 22 G CA -0.963 44.509 45.100 0.620 0.000 1.039 22 G HN 0.725 nan 8.290 nan 0.000 0.523 23 L N 0.668 122.082 121.223 0.318 0.000 2.559 23 L HA 0.402 4.742 4.340 0.001 0.000 0.274 23 L C 1.488 178.453 176.870 0.158 0.000 1.205 23 L CA 1.823 56.766 54.840 0.172 0.000 0.907 23 L CB 0.216 42.338 42.059 0.106 0.000 1.153 23 L HN 1.483 nan 8.230 nan 0.000 0.490 24 G N 2.854 111.707 108.800 0.089 0.000 2.162 24 G HA2 -0.150 3.811 3.960 0.001 0.000 0.260 24 G HA3 -0.150 3.811 3.960 0.001 0.000 0.260 24 G C 0.320 175.216 174.900 -0.008 0.000 0.976 24 G CA 0.422 45.542 45.100 0.033 0.000 0.655 24 G HN 1.244 nan 8.290 nan 0.000 0.533 25 A N -0.427 122.375 122.820 -0.030 0.000 2.263 25 A HA 0.847 5.168 4.320 0.001 0.000 0.318 25 A C 0.210 177.473 177.584 -0.536 0.000 1.111 25 A CA 0.409 52.347 52.037 -0.166 0.000 0.901 25 A CB 0.956 19.944 19.000 -0.020 0.000 1.280 25 A HN 0.806 nan 8.150 nan 0.000 0.503 26 D N -2.122 118.013 120.400 -0.442 0.000 2.654 26 D HA 0.307 4.947 4.640 0.001 0.000 0.255 26 D C 0.973 177.085 176.300 -0.313 0.000 1.101 26 D CA -0.507 53.235 54.000 -0.429 0.000 1.116 26 D CB 0.295 41.035 40.800 -0.099 0.000 1.348 26 D HN 0.520 nan 8.370 nan 0.000 0.609 27 R N -0.910 119.488 120.500 -0.169 0.000 2.200 27 R HA -0.177 4.164 4.340 0.001 0.000 0.234 27 R C 1.038 177.214 176.300 -0.207 0.000 1.127 27 R CA 1.264 57.291 56.100 -0.122 0.000 0.989 27 R CB -0.871 29.277 30.300 -0.253 0.000 0.869 27 R HN 0.423 nan 8.270 nan 0.000 0.459 28 Y N 1.295 121.579 120.300 -0.026 0.000 2.420 28 Y HA -0.027 4.524 4.550 0.001 0.000 0.292 28 Y C 1.944 177.779 175.900 -0.108 0.000 1.119 28 Y CA 0.821 58.887 58.100 -0.057 0.000 1.229 28 Y CB -0.348 38.066 38.460 -0.076 0.000 1.026 28 Y HN 0.122 nan 8.280 nan 0.000 0.554 29 D N 0.086 120.487 120.400 0.003 0.000 2.170 29 D HA -0.254 4.386 4.640 0.001 0.000 0.193 29 D C 1.079 177.117 176.300 -0.437 0.000 1.004 29 D CA 1.635 55.529 54.000 -0.177 0.000 0.860 29 D CB -0.313 40.406 40.800 -0.137 0.000 0.931 29 D HN 0.294 nan 8.370 nan 0.000 0.448 30 F N -0.384 119.478 119.950 -0.147 0.000 2.660 30 F HA 0.306 4.834 4.527 0.001 0.000 0.302 30 F C 1.846 177.428 175.800 -0.363 0.000 1.103 30 F CA -0.217 57.582 58.000 -0.336 0.000 1.340 30 F CB -0.132 38.536 39.000 -0.553 0.000 1.048 30 F HN -0.030 nan 8.300 nan 0.000 0.551 31 M N 0.968 120.487 119.600 -0.134 0.000 2.080 31 M HA -0.141 4.339 4.480 0.001 0.000 0.260 31 M C -0.877 175.306 176.300 -0.196 0.000 1.068 31 M CA 2.285 57.511 55.300 -0.124 0.000 1.109 31 M CB -0.973 31.626 32.600 -0.003 0.000 1.342 31 M HN -0.101 nan 8.290 nan 0.000 0.405 32 P HA -0.112 nan 4.420 nan 0.000 0.218 32 P C 1.536 178.684 177.300 -0.254 0.000 1.149 32 P CA 1.173 64.148 63.100 -0.208 0.000 0.817 32 P CB -0.087 31.492 31.700 -0.202 0.000 0.785 33 V N 0.314 120.039 119.914 -0.315 0.000 2.307 33 V HA -0.232 3.888 4.120 0.001 0.000 0.245 33 V C 2.483 178.265 176.094 -0.522 0.000 1.045 33 V CA 2.237 64.326 62.300 -0.351 0.000 1.024 33 V CB -1.772 29.859 31.823 -0.320 0.000 0.651 33 V HN 0.098 nan 8.190 nan 0.000 0.449 34 A N -0.536 121.880 122.820 -0.674 0.000 1.972 34 A HA -0.229 4.092 4.320 0.001 0.000 0.219 34 A C 2.184 179.277 177.584 -0.818 0.000 1.169 34 A CA 1.813 53.169 52.037 -1.136 0.000 0.635 34 A CB -0.413 18.112 19.000 -0.791 0.000 0.810 34 A HN 0.636 nan 8.150 nan 0.000 0.446 35 E N -0.408 119.528 120.200 -0.439 0.000 2.107 35 E HA -0.028 4.323 4.350 0.001 0.000 0.191 35 E C 2.323 178.791 176.600 -0.219 0.000 0.982 35 E CA 0.708 56.946 56.400 -0.269 0.000 0.809 35 E CB -0.230 29.365 29.700 -0.175 0.000 0.756 35 E HN 0.617 nan 8.360 nan 0.000 0.459 36 A N 1.178 123.865 122.820 -0.222 0.000 1.902 36 A HA -0.156 4.165 4.320 0.001 0.000 0.217 36 A C 2.153 179.657 177.584 -0.133 0.000 1.181 36 A CA 1.062 53.011 52.037 -0.148 0.000 0.623 36 A CB -0.531 18.391 19.000 -0.130 0.000 0.818 36 A HN 0.127 nan 8.150 nan 0.000 0.443 37 L N -1.132 119.966 121.223 -0.210 0.000 2.109 37 L HA -0.166 4.175 4.340 0.001 0.000 0.207 37 L C 2.685 179.511 176.870 -0.072 0.000 1.086 37 L CA 1.110 55.872 54.840 -0.129 0.000 0.760 37 L CB -0.441 41.531 42.059 -0.146 0.000 0.910 37 L HN 0.442 nan 8.230 nan 0.000 0.437 38 Q N -0.139 119.574 119.800 -0.144 0.000 2.439 38 Q HA -0.215 4.125 4.340 0.001 0.000 0.211 38 Q C 1.784 177.778 176.000 -0.011 0.000 0.978 38 Q CA 0.860 56.651 55.803 -0.021 0.000 0.897 38 Q CB 0.026 28.745 28.738 -0.031 0.000 0.956 38 Q HN 0.518 nan 8.270 nan 0.000 0.483 39 E N -0.434 119.746 120.200 -0.034 0.000 2.204 39 E HA -0.141 4.210 4.350 0.001 0.000 0.194 39 E C 1.728 178.330 176.600 0.003 0.000 0.989 39 E CA 1.441 57.831 56.400 -0.016 0.000 0.824 39 E CB 0.259 29.945 29.700 -0.023 0.000 0.756 39 E HN 0.325 nan 8.360 nan 0.000 0.477 40 S N -0.561 115.144 115.700 0.009 0.000 2.564 40 S HA 0.153 4.624 4.470 0.001 0.000 0.231 40 S C 0.765 175.380 174.600 0.026 0.000 1.067 40 S CA -0.357 57.852 58.200 0.016 0.000 0.908 40 S CB 0.241 63.447 63.200 0.011 0.000 0.809 40 S HN -0.012 nan 8.310 nan 0.000 0.491 41 L N 3.002 124.252 121.223 0.045 0.000 2.302 41 L HA 0.359 4.700 4.340 0.001 0.000 0.285 41 L C 0.298 177.212 176.870 0.074 0.000 1.090 41 L CA -0.502 54.379 54.840 0.067 0.000 0.866 41 L CB 0.697 42.829 42.059 0.121 0.000 1.244 41 L HN 0.122 nan 8.230 nan 0.000 0.435 42 L N 2.023 123.276 121.223 0.049 0.000 2.395 42 L HA -0.012 4.328 4.340 0.001 0.000 0.218 42 L C 1.937 178.837 176.870 0.051 0.000 1.130 42 L CA 1.310 56.177 54.840 0.044 0.000 0.826 42 L CB -0.509 41.568 42.059 0.030 0.000 0.941 42 L HN 0.737 nan 8.230 nan 0.000 0.451 43 T N -5.735 108.852 114.554 0.054 0.000 3.296 43 T HA 0.220 4.570 4.350 0.001 0.000 0.285 43 T C 0.429 175.165 174.700 0.061 0.000 1.014 43 T CA -0.270 61.861 62.100 0.052 0.000 0.920 43 T CB -0.210 68.682 68.868 0.039 0.000 1.143 43 T HN -0.040 nan 8.240 nan 0.000 0.522 44 T N 2.627 117.235 114.554 0.089 0.000 2.809 44 T HA 0.436 4.787 4.350 0.001 0.000 0.296 44 T C -0.193 174.577 174.700 0.117 0.000 1.015 44 T CA -0.665 61.480 62.100 0.075 0.000 0.954 44 T CB 1.498 70.412 68.868 0.076 0.000 0.950 44 T HN 0.368 nan 8.240 nan 0.000 0.450 45 R N 2.818 123.344 120.500 0.043 0.000 2.537 45 R HA 0.293 4.633 4.340 0.001 0.000 0.280 45 R C -1.121 175.150 176.300 -0.049 0.000 1.058 45 R CA -0.006 56.134 56.100 0.066 0.000 1.057 45 R CB 0.261 30.577 30.300 0.027 0.000 0.973 45 R HN 0.375 nan 8.270 nan 0.000 0.438 46 F N 3.508 123.487 119.950 0.048 0.000 2.427 46 F HA 0.314 4.842 4.527 0.001 0.000 0.346 46 F C -0.228 175.604 175.800 0.055 0.000 1.120 46 F CA -0.658 57.380 58.000 0.065 0.000 1.033 46 F CB 2.074 41.094 39.000 0.034 0.000 1.126 46 F HN 0.114 nan 8.300 nan 0.000 0.462 47 V N 5.607 125.591 119.914 0.117 0.000 2.313 47 V HA 0.284 4.405 4.120 0.001 0.000 0.278 47 V C -0.571 175.615 176.094 0.153 0.000 1.017 47 V CA -0.631 61.731 62.300 0.104 0.000 0.823 47 V CB 1.188 33.037 31.823 0.043 0.000 1.010 47 V HN 0.371 nan 8.190 nan 0.000 0.443 48 L N 9.018 130.331 121.223 0.149 0.000 2.352 48 L HA 0.438 4.779 4.340 0.001 0.000 0.272 48 L C -1.933 175.037 176.870 0.166 0.000 1.109 48 L CA -1.968 52.978 54.840 0.176 0.000 0.952 48 L CB 0.471 42.599 42.059 0.115 0.000 1.314 48 L HN 0.400 nan 8.230 nan 0.000 0.427 49 P HA 0.049 nan 4.420 nan 0.000 0.271 49 P C -0.844 176.675 177.300 0.365 0.000 1.233 49 P CA -0.425 62.832 63.100 0.262 0.000 0.789 49 P CB 0.801 32.682 31.700 0.302 0.000 0.951 50 Q N 0.404 120.365 119.800 0.268 0.000 2.330 50 Q HA 0.580 4.921 4.340 0.001 0.000 0.269 50 Q C -0.782 175.206 176.000 -0.020 0.000 1.022 50 Q CA -0.961 54.981 55.803 0.232 0.000 0.796 50 Q CB 1.491 30.274 28.738 0.076 0.000 1.271 50 Q HN 0.562 nan 8.270 nan 0.000 0.450 51 A N 5.071 127.603 122.820 -0.480 0.000 2.520 51 A HA 0.292 4.613 4.320 0.001 0.000 0.235 51 A C -2.222 175.134 177.584 -0.380 0.000 1.065 51 A CA -0.767 50.611 52.037 -1.097 0.000 0.764 51 A CB -0.428 17.551 19.000 -1.702 0.000 1.002 51 A HN 0.611 nan 8.150 nan 0.000 0.502 52 P HA 0.066 nan 4.420 nan 0.000 0.265 52 P C -0.152 177.081 177.300 -0.111 0.000 1.187 52 P CA 0.492 63.528 63.100 -0.107 0.000 0.766 52 P CB 0.221 31.896 31.700 -0.041 0.000 0.820 53 T N 5.400 119.916 114.554 -0.062 0.000 2.779 53 T HA 0.339 4.690 4.350 0.001 0.000 0.296 53 T C 0.384 175.067 174.700 -0.028 0.000 0.938 53 T CA -0.095 61.979 62.100 -0.043 0.000 1.119 53 T CB -0.174 68.678 68.868 -0.026 0.000 0.891 53 T HN 0.480 nan 8.240 nan 0.000 0.526 54 R N 2.435 122.924 120.500 -0.019 0.000 2.733 54 R HA 0.485 4.825 4.340 0.001 0.000 0.272 54 R C -3.653 172.656 176.300 0.014 0.000 1.029 54 R CA -2.436 53.663 56.100 -0.002 0.000 0.888 54 R CB 0.250 30.553 30.300 0.004 0.000 1.251 54 R HN 0.211 nan 8.270 nan 0.000 0.464 55 P HA 0.128 nan 4.420 nan 0.000 0.271 55 P C -0.700 176.631 177.300 0.052 0.000 1.216 55 P CA -0.353 62.768 63.100 0.035 0.000 0.771 55 P CB 0.807 32.523 31.700 0.027 0.000 0.864 56 V N 4.253 124.211 119.914 0.073 0.000 2.357 56 V HA 0.077 4.197 4.120 0.001 0.000 0.284 56 V C 1.414 177.553 176.094 0.074 0.000 1.018 56 V CA 0.059 62.401 62.300 0.070 0.000 0.841 56 V CB 0.864 32.727 31.823 0.066 0.000 0.991 56 V HN 0.595 nan 8.190 nan 0.000 0.437 57 T N 5.381 119.976 114.554 0.068 0.000 2.635 57 T HA -0.215 4.136 4.350 0.001 0.000 0.267 57 T C 1.802 176.538 174.700 0.059 0.000 1.040 57 T CA 2.432 64.569 62.100 0.063 0.000 1.156 57 T CB -0.328 68.576 68.868 0.061 0.000 0.863 57 T HN 0.812 nan 8.240 nan 0.000 0.430 58 I N -0.080 120.525 120.570 0.058 0.000 2.800 58 I HA -0.053 4.117 4.170 0.001 0.000 0.266 58 I C 1.021 177.163 176.117 0.042 0.000 1.249 58 I CA 1.280 62.609 61.300 0.047 0.000 1.458 58 I CB -0.425 37.602 38.000 0.046 0.000 1.093 58 I HN 0.025 nan 8.210 nan 0.000 0.466 59 N N 1.396 120.129 118.700 0.055 0.000 2.328 59 N HA 0.221 4.961 4.740 0.001 0.000 0.247 59 N C 1.057 176.627 175.510 0.100 0.000 1.165 59 N CA 0.693 53.777 53.050 0.056 0.000 0.873 59 N CB 1.053 39.567 38.487 0.046 0.000 1.125 59 N HN 0.559 nan 8.380 nan 0.000 0.513 60 G N 0.302 109.151 108.800 0.082 0.000 2.147 60 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 60 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 60 G C 0.868 175.821 174.900 0.089 0.000 1.005 60 G CA 0.427 45.577 45.100 0.083 0.000 0.713 60 G HN 0.718 nan 8.290 nan 0.000 0.515 61 G N -1.644 107.209 108.800 0.089 0.000 2.153 61 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 61 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 61 G C 0.420 175.373 174.900 0.088 0.000 0.994 61 G CA 0.756 45.900 45.100 0.073 0.000 0.698 61 G HN 1.868 nan 8.290 nan 0.000 0.521 62 Y N 1.807 122.111 120.300 0.007 0.000 2.721 62 Y HA 0.314 4.864 4.550 0.001 0.000 0.329 62 Y C 1.016 176.915 175.900 -0.002 0.000 1.211 62 Y CA 0.488 58.590 58.100 0.003 0.000 1.512 62 Y CB 0.410 38.872 38.460 0.003 0.000 1.249 62 Y HN 0.419 nan 8.280 nan 0.000 0.549 63 E N 7.405 127.571 120.200 -0.057 0.000 2.290 63 E HA 0.345 4.695 4.350 0.001 0.000 0.277 63 E C -0.487 176.190 176.600 0.128 0.000 1.035 63 E CA -0.041 56.362 56.400 0.005 0.000 0.873 63 E CB 0.516 30.167 29.700 -0.082 0.000 1.029 63 E HN 0.629 nan 8.360 nan 0.000 0.419 64 M N 0.513 120.179 119.600 0.109 0.000 2.833 64 M HA 0.505 4.986 4.480 0.001 0.000 0.270 64 M C -2.986 173.319 176.300 0.008 0.000 1.209 64 M CA -2.452 52.909 55.300 0.101 0.000 0.826 64 M CB 1.797 34.484 32.600 0.146 0.000 1.657 64 M HN -0.029 nan 8.290 nan 0.000 0.492 65 P HA 0.272 nan 4.420 nan 0.000 0.271 65 P C -1.167 176.050 177.300 -0.137 0.000 1.220 65 P CA 0.132 63.172 63.100 -0.100 0.000 0.768 65 P CB 0.986 32.624 31.700 -0.102 0.000 0.848 66 S N 2.581 118.127 115.700 -0.257 0.000 2.592 66 S HA 0.267 4.737 4.470 0.001 0.000 0.275 66 S C -0.189 174.217 174.600 -0.324 0.000 1.169 66 S CA -0.623 57.418 58.200 -0.264 0.000 0.958 66 S CB 0.276 63.410 63.200 -0.110 0.000 1.095 66 S HN 0.357 nan 8.310 nan 0.000 0.471 67 W N 3.710 124.919 121.300 -0.151 0.000 2.519 67 W HA 0.189 4.850 4.660 0.001 0.000 0.266 67 W C 0.397 176.923 176.519 0.012 0.000 1.253 67 W CA 0.097 57.379 57.345 -0.106 0.000 1.274 67 W CB 0.069 29.450 29.460 -0.132 0.000 1.114 67 W HN 0.755 nan 8.180 nan 0.000 0.596 68 Y N -3.662 116.767 120.300 0.216 0.000 2.638 68 Y HA 0.297 4.847 4.550 0.001 0.000 0.334 68 Y C -1.091 174.871 175.900 0.105 0.000 1.182 68 Y CA -2.413 55.765 58.100 0.131 0.000 1.102 68 Y CB -0.011 38.512 38.460 0.106 0.000 1.343 68 Y HN -0.394 nan 8.280 nan 0.000 0.463 69 D N 1.625 122.185 120.400 0.267 0.000 2.414 69 D HA 0.393 5.033 4.640 0.001 0.000 0.242 69 D C -0.688 175.767 176.300 0.259 0.000 1.129 69 D CA 0.352 54.464 54.000 0.186 0.000 0.885 69 D CB 0.773 41.653 40.800 0.133 0.000 1.198 69 D HN 0.592 nan 8.370 nan 0.000 0.437 70 I N 3.203 123.877 120.570 0.173 0.000 2.406 70 I HA 0.248 4.419 4.170 0.001 0.000 0.290 70 I C 1.103 177.289 176.117 0.116 0.000 0.999 70 I CA -0.485 60.922 61.300 0.177 0.000 1.124 70 I CB 1.791 39.887 38.000 0.160 0.000 1.289 70 I HN 0.287 nan 8.210 nan 0.000 0.441 71 K N 4.674 125.137 120.400 0.105 0.000 2.380 71 K HA 0.601 4.922 4.320 0.001 0.000 0.198 71 K C 0.076 176.713 176.600 0.061 0.000 1.070 71 K CA -0.027 56.306 56.287 0.076 0.000 1.040 71 K CB 1.212 33.754 32.500 0.070 0.000 0.903 71 K HN 0.632 nan 8.250 nan 0.000 0.549 72 A N 0.676 123.535 122.820 0.064 0.000 2.555 72 A HA 0.418 4.738 4.320 0.001 0.000 0.297 72 A C -0.001 177.609 177.584 0.044 0.000 1.060 72 A CA -0.626 51.439 52.037 0.047 0.000 0.710 72 A CB 1.153 20.177 19.000 0.039 0.000 1.282 72 A HN -0.113 nan 8.150 nan 0.000 0.399 73 M N 0.432 120.049 119.600 0.029 0.000 2.325 73 M HA 0.192 4.673 4.480 0.001 0.000 0.265 73 M C 0.533 176.836 176.300 0.004 0.000 1.094 73 M CA 1.278 56.587 55.300 0.015 0.000 1.161 73 M CB -0.486 32.119 32.600 0.008 0.000 1.358 73 M HN 0.645 nan 8.290 nan 0.000 0.446 74 S N -0.516 115.189 115.700 0.008 0.000 2.549 74 S HA 0.488 4.959 4.470 0.001 0.000 0.280 74 S C -1.785 172.821 174.600 0.009 0.000 1.109 74 S CA -0.837 57.365 58.200 0.004 0.000 0.905 74 S CB 2.209 65.410 63.200 0.001 0.000 1.081 74 S HN 0.074 nan 8.310 nan 0.000 0.477 75 P HA 0.335 nan 4.420 nan 0.000 0.230 75 P C -0.388 176.913 177.300 0.002 0.000 1.168 75 P CA 0.200 63.301 63.100 0.003 0.000 0.793 75 P CB 0.219 31.921 31.700 0.004 0.000 0.851 76 A N 1.651 124.477 122.820 0.010 0.000 2.288 76 A HA 0.475 4.795 4.320 0.001 0.000 0.320 76 A C 0.281 177.879 177.584 0.024 0.000 1.217 76 A CA -0.811 51.235 52.037 0.015 0.000 0.840 76 A CB 0.713 19.727 19.000 0.023 0.000 1.179 76 A HN 0.010 nan 8.150 nan 0.000 0.504 77 R N 2.451 122.963 120.500 0.021 0.000 2.474 77 R HA 0.097 4.438 4.340 0.001 0.000 0.339 77 R C -0.387 175.963 176.300 0.084 0.000 1.033 77 R CA 0.389 56.517 56.100 0.048 0.000 0.997 77 R CB -0.447 29.868 30.300 0.025 0.000 0.963 77 R HN 0.377 nan 8.270 nan 0.000 0.438 78 S N 5.079 120.826 115.700 0.079 0.000 2.438 78 S HA 0.549 5.020 4.470 0.001 0.000 0.293 78 S C 0.295 174.957 174.600 0.104 0.000 1.141 78 S CA -0.943 57.302 58.200 0.076 0.000 1.080 78 S CB 0.159 63.393 63.200 0.057 0.000 0.978 78 S HN 0.635 nan 8.310 nan 0.000 0.479 79 I N 1.638 122.263 120.570 0.092 0.000 3.002 79 I HA 0.646 4.816 4.170 0.001 0.000 0.310 79 I C -0.150 176.006 176.117 0.065 0.000 1.087 79 I CA -0.925 60.446 61.300 0.118 0.000 1.017 79 I CB 1.996 40.040 38.000 0.074 0.000 1.226 79 I HN 0.458 nan 8.210 nan 0.000 0.443 80 S N 2.531 118.301 115.700 0.117 0.000 2.414 80 S HA 0.249 4.720 4.470 0.001 0.000 0.290 80 S C 0.571 175.166 174.600 -0.009 0.000 1.160 80 S CA -0.480 57.765 58.200 0.074 0.000 1.069 80 S CB 0.126 63.402 63.200 0.127 0.000 1.012 80 S HN 0.615 nan 8.310 nan 0.000 0.510 81 L N 5.120 126.313 121.223 -0.049 0.000 2.240 81 L HA 0.161 4.502 4.340 0.001 0.000 0.211 81 L C 2.390 179.215 176.870 -0.074 0.000 1.106 81 L CA 1.433 56.206 54.840 -0.112 0.000 0.793 81 L CB -0.376 41.632 42.059 -0.085 0.000 0.927 81 L HN 0.781 nan 8.230 nan 0.000 0.446 82 E N -0.229 119.962 120.200 -0.015 0.000 2.072 82 E HA -0.232 4.119 4.350 0.001 0.000 0.191 82 E C 1.734 178.353 176.600 0.032 0.000 0.985 82 E CA 1.289 57.694 56.400 0.008 0.000 0.801 82 E CB 0.091 29.805 29.700 0.024 0.000 0.750 82 E HN 0.611 nan 8.360 nan 0.000 0.452 83 E N 0.545 120.786 120.200 0.069 0.000 2.208 83 E HA -0.127 4.223 4.350 0.001 0.000 0.193 83 E C 2.253 178.949 176.600 0.162 0.000 0.988 83 E CA 0.343 56.819 56.400 0.128 0.000 0.828 83 E CB -0.004 29.800 29.700 0.175 0.000 0.763 83 E HN 0.290 nan 8.360 nan 0.000 0.478 84 L N 1.214 122.483 121.223 0.077 0.000 2.109 84 L HA -0.146 4.195 4.340 0.001 0.000 0.207 84 L C 2.044 178.872 176.870 -0.069 0.000 1.086 84 L CA 1.320 56.167 54.840 0.011 0.000 0.760 84 L CB 0.034 41.897 42.059 -0.328 0.000 0.910 84 L HN 0.045 nan 8.230 nan 0.000 0.437 85 E N -0.771 119.364 120.200 -0.109 0.000 2.208 85 E HA -0.158 4.193 4.350 0.001 0.000 0.193 85 E C 2.211 178.833 176.600 0.036 0.000 0.988 85 E CA 1.050 57.405 56.400 -0.075 0.000 0.828 85 E CB 0.039 29.714 29.700 -0.042 0.000 0.763 85 E HN 0.407 nan 8.360 nan 0.000 0.478 86 V N 1.178 121.128 119.914 0.059 0.000 2.307 86 V HA -0.228 3.893 4.120 0.001 0.000 0.245 86 V C 2.325 178.492 176.094 0.122 0.000 1.045 86 V CA 1.771 64.125 62.300 0.091 0.000 1.024 86 V CB -0.337 31.544 31.823 0.097 0.000 0.651 86 V HN 0.193 nan 8.190 nan 0.000 0.449 87 S N 0.172 115.970 115.700 0.165 0.000 2.370 87 S HA -0.201 4.270 4.470 0.001 0.000 0.226 87 S C 2.163 176.804 174.600 0.070 0.000 1.033 87 S CA 1.478 59.806 58.200 0.213 0.000 1.011 87 S CB -0.481 62.927 63.200 0.347 0.000 0.852 87 S HN 0.659 nan 8.310 nan 0.000 0.457 88 A N 1.327 124.176 122.820 0.048 0.000 1.969 88 A HA -0.095 4.226 4.320 0.001 0.000 0.218 88 A C 1.985 179.614 177.584 0.074 0.000 1.169 88 A CA 1.900 53.969 52.037 0.053 0.000 0.635 88 A CB -0.432 18.670 19.000 0.170 0.000 0.810 88 A HN 0.395 nan 8.150 nan 0.000 0.445 89 K N -0.265 120.188 120.400 0.089 0.000 2.103 89 K HA 0.029 4.349 4.320 0.001 0.000 0.204 89 K C 1.902 178.548 176.600 0.078 0.000 1.052 89 K CA 1.587 57.928 56.287 0.090 0.000 0.945 89 K CB -0.411 32.141 32.500 0.086 0.000 0.722 89 K HN 0.468 nan 8.250 nan 0.000 0.443 90 M N -0.294 119.355 119.600 0.081 0.000 2.080 90 M HA -0.192 4.289 4.480 0.001 0.000 0.260 90 M C 1.962 178.288 176.300 0.044 0.000 1.068 90 M CA 1.593 56.944 55.300 0.085 0.000 1.109 90 M CB -0.257 32.429 32.600 0.143 0.000 1.342 90 M HN -0.020 nan 8.290 nan 0.000 0.405 91 V N -0.404 119.508 119.914 -0.004 0.000 2.548 91 V HA -0.195 3.926 4.120 0.001 0.000 0.249 91 V C 2.240 178.284 176.094 -0.083 0.000 1.055 91 V CA 1.928 64.184 62.300 -0.074 0.000 1.065 91 V CB -0.762 30.962 31.823 -0.164 0.000 0.681 91 V HN 0.505 nan 8.190 nan 0.000 0.462 92 T N -0.383 114.162 114.554 -0.016 0.000 2.821 92 T HA -0.161 4.189 4.350 0.001 0.000 0.267 92 T C 1.616 176.361 174.700 0.075 0.000 1.046 92 T CA 1.508 63.637 62.100 0.048 0.000 1.139 92 T CB -0.315 68.668 68.868 0.192 0.000 0.871 92 T HN 0.464 nan 8.240 nan 0.000 0.454 93 D N 1.103 121.541 120.400 0.064 0.000 2.144 93 D HA -0.006 4.635 4.640 0.001 0.000 0.199 93 D C 2.114 178.431 176.300 0.029 0.000 0.984 93 D CA 0.613 54.649 54.000 0.060 0.000 0.834 93 D CB -0.389 40.446 40.800 0.058 0.000 0.955 93 D HN 0.297 nan 8.370 nan 0.000 0.465 94 L N 0.498 121.720 121.223 -0.001 0.000 2.012 94 L HA -0.162 4.178 4.340 0.001 0.000 0.210 94 L C 2.479 179.309 176.870 -0.067 0.000 1.073 94 L CA 0.818 55.643 54.840 -0.025 0.000 0.748 94 L CB -0.256 41.782 42.059 -0.035 0.000 0.891 94 L HN 0.044 nan 8.230 nan 0.000 0.431 95 I N -0.659 119.825 120.570 -0.143 0.000 2.163 95 I HA -0.295 3.876 4.170 0.001 0.000 0.243 95 I C 2.549 178.614 176.117 -0.087 0.000 1.085 95 I CA 1.220 62.378 61.300 -0.236 0.000 1.347 95 I CB -0.416 37.220 38.000 -0.606 0.000 1.044 95 I HN 0.305 nan 8.210 nan 0.000 0.408 96 E N 0.966 121.175 120.200 0.015 0.000 2.106 96 E HA -0.162 4.189 4.350 0.001 0.000 0.192 96 E C 2.343 178.968 176.600 0.042 0.000 0.984 96 E CA 1.369 57.822 56.400 0.088 0.000 0.806 96 E CB -0.263 29.509 29.700 0.121 0.000 0.750 96 E HN 0.500 nan 8.360 nan 0.000 0.458 97 A N 1.340 124.174 122.820 0.023 0.000 1.972 97 A HA -0.200 4.121 4.320 0.001 0.000 0.219 97 A C 2.088 179.676 177.584 0.008 0.000 1.169 97 A CA 1.229 53.277 52.037 0.018 0.000 0.635 97 A CB -0.213 18.797 19.000 0.017 0.000 0.810 97 A HN 0.087 nan 8.150 nan 0.000 0.446 98 Q N -0.114 119.680 119.800 -0.010 0.000 2.137 98 Q HA -0.055 4.285 4.340 0.001 0.000 0.198 98 Q C 1.899 177.894 176.000 -0.009 0.000 0.960 98 Q CA 1.461 57.253 55.803 -0.018 0.000 0.847 98 Q CB -0.351 28.359 28.738 -0.048 0.000 0.915 98 Q HN 0.736 nan 8.270 nan 0.000 0.448 99 K N 0.523 120.922 120.400 -0.001 0.000 2.063 99 K HA -0.097 4.223 4.320 0.001 0.000 0.208 99 K C 2.105 178.717 176.600 0.019 0.000 1.048 99 K CA 1.067 57.364 56.287 0.017 0.000 0.928 99 K CB -0.102 32.427 32.500 0.049 0.000 0.713 99 K HN 0.089 nan 8.250 nan 0.000 0.442 100 R N 0.276 120.789 120.500 0.022 0.000 2.200 100 R HA -0.102 4.239 4.340 0.001 0.000 0.234 100 R C 2.227 178.536 176.300 0.015 0.000 1.127 100 R CA 1.660 57.772 56.100 0.020 0.000 0.989 100 R CB -0.510 29.804 30.300 0.022 0.000 0.869 100 R HN 0.382 nan 8.270 nan 0.000 0.459 101 T N -2.728 111.833 114.554 0.013 0.000 3.148 101 T HA 0.112 4.463 4.350 0.001 0.000 0.253 101 T C 1.205 175.912 174.700 0.011 0.000 1.134 101 T CA 0.724 62.832 62.100 0.012 0.000 1.051 101 T CB 0.434 69.308 68.868 0.011 0.000 0.959 101 T HN 0.414 nan 8.240 nan 0.000 0.525 102 G N 1.239 110.046 108.800 0.011 0.000 2.131 102 G HA2 -0.135 3.826 3.960 0.001 0.000 0.223 102 G HA3 -0.135 3.826 3.960 0.001 0.000 0.223 102 G C -0.146 174.759 174.900 0.008 0.000 0.990 102 G CA -0.134 44.972 45.100 0.010 0.000 0.671 102 G HN 0.557 nan 8.290 nan 0.000 0.521 103 I N 1.537 122.109 120.570 0.003 0.000 2.315 103 I HA 0.260 4.431 4.170 0.001 0.000 0.291 103 I C 0.324 176.437 176.117 -0.007 0.000 1.006 103 I CA -1.153 60.146 61.300 -0.002 0.000 1.265 103 I CB 1.186 39.179 38.000 -0.010 0.000 1.387 103 I HN 0.096 nan 8.210 nan 0.000 0.475 104 D N 5.288 125.685 120.400 -0.006 0.000 2.434 104 D HA 0.051 4.691 4.640 0.001 0.000 0.252 104 D C 1.092 177.373 176.300 -0.031 0.000 1.185 104 D CA 0.142 54.136 54.000 -0.009 0.000 0.886 104 D CB 1.524 42.319 40.800 -0.008 0.000 1.148 104 D HN 0.695 nan 8.370 nan 0.000 0.483 105 A N 3.368 126.182 122.820 -0.011 0.000 2.032 105 A HA -0.223 4.097 4.320 0.001 0.000 0.221 105 A C 2.149 179.674 177.584 -0.098 0.000 1.165 105 A CA 2.014 54.039 52.037 -0.021 0.000 0.645 105 A CB -0.489 18.581 19.000 0.116 0.000 0.807 105 A HN 0.659 nan 8.150 nan 0.000 0.453 106 S N -0.768 114.883 115.700 -0.081 0.000 2.507 106 S HA -0.050 4.421 4.470 0.001 0.000 0.235 106 S C 1.341 175.801 174.600 -0.233 0.000 0.988 106 S CA 0.883 59.000 58.200 -0.138 0.000 0.944 106 S CB -0.243 62.914 63.200 -0.071 0.000 0.762 106 S HN 0.623 nan 8.310 nan 0.000 0.526 107 R N 0.334 120.726 120.500 -0.179 0.000 2.633 107 R HA 0.481 4.821 4.340 0.001 0.000 0.348 107 R C -0.778 175.441 176.300 -0.135 0.000 1.100 107 R CA -0.113 55.916 56.100 -0.119 0.000 1.068 107 R CB 0.313 30.631 30.300 0.029 0.000 1.351 107 R HN 0.430 nan 8.270 nan 0.000 0.575 108 I N 1.051 121.416 120.570 -0.341 0.000 2.354 108 I HA 0.354 4.525 4.170 0.001 0.000 0.292 108 I C -0.608 175.202 176.117 -0.511 0.000 0.989 108 I CA -0.723 60.414 61.300 -0.271 0.000 1.188 108 I CB 1.066 38.912 38.000 -0.256 0.000 1.342 108 I HN -0.148 nan 8.210 nan 0.000 0.457 109 F N 5.910 125.764 119.950 -0.161 0.000 2.522 109 F HA 0.538 5.066 4.527 0.001 0.000 0.324 109 F C -0.419 175.253 175.800 -0.212 0.000 1.077 109 F CA -0.966 56.948 58.000 -0.144 0.000 0.944 109 F CB 1.356 40.324 39.000 -0.055 0.000 1.175 109 F HN 0.099 nan 8.300 nan 0.000 0.468 110 L N 2.398 123.575 121.223 -0.076 0.000 2.307 110 L HA 0.782 5.123 4.340 0.001 0.000 0.284 110 L C -0.187 176.509 176.870 -0.290 0.000 1.023 110 L CA -0.988 53.727 54.840 -0.210 0.000 0.810 110 L CB 0.828 42.720 42.059 -0.279 0.000 1.231 110 L HN 0.764 nan 8.230 nan 0.000 0.423 111 A N 2.066 124.624 122.820 -0.437 0.000 2.401 111 A HA 0.971 5.291 4.320 0.001 0.000 0.310 111 A C -0.274 176.783 177.584 -0.878 0.000 1.075 111 A CA -0.161 51.382 52.037 -0.824 0.000 0.746 111 A CB 1.862 19.984 19.000 -1.464 0.000 1.277 111 A HN 0.759 nan 8.150 nan 0.000 0.425 112 G N -0.283 108.020 108.800 -0.829 0.000 2.719 112 G HA2 0.566 4.527 3.960 0.001 0.000 0.298 112 G HA3 0.566 4.527 3.960 0.001 0.000 0.298 112 G C -1.732 172.956 174.900 -0.354 0.000 1.411 112 G CA -0.405 44.373 45.100 -0.536 0.000 0.991 112 G HN 0.981 nan 8.290 nan 0.000 0.509 113 F N 2.931 122.712 119.950 -0.282 0.000 2.449 113 F HA 0.643 5.170 4.527 0.001 0.000 0.342 113 F C 0.803 176.624 175.800 0.035 0.000 1.127 113 F CA 0.641 58.575 58.000 -0.111 0.000 0.975 113 F CB 1.888 40.896 39.000 0.013 0.000 1.146 113 F HN 0.975 nan 8.300 nan 0.000 0.444 114 S N 3.049 118.389 115.700 -0.601 0.000 4.116 114 S HA -0.403 4.067 4.470 0.001 0.000 0.623 114 S C 1.542 176.166 174.600 0.039 0.000 1.933 114 S CA 1.531 59.540 58.200 -0.319 0.000 4.224 114 S CB -1.615 61.324 63.200 -0.435 0.000 0.208 114 S HN 0.976 nan 8.310 nan 0.000 0.527 115 Q N 0.961 120.853 119.800 0.152 0.000 2.197 115 Q HA -0.118 4.222 4.340 0.001 0.000 0.207 115 Q C 2.045 178.127 176.000 0.137 0.000 0.984 115 Q CA 2.116 58.033 55.803 0.189 0.000 0.869 115 Q CB -1.020 27.778 28.738 0.100 0.000 0.906 115 Q HN 0.761 nan 8.270 nan 0.000 0.426 116 G N -0.480 108.364 108.800 0.072 0.000 2.403 116 G HA2 -0.156 3.804 3.960 0.001 0.000 0.216 116 G HA3 -0.156 3.804 3.960 0.001 0.000 0.216 116 G C 1.295 176.008 174.900 -0.312 0.000 1.154 116 G CA 0.538 45.468 45.100 -0.283 0.000 0.784 116 G HN 0.510 nan 8.290 nan 0.000 0.538 117 G N 1.203 109.882 108.800 -0.202 0.000 2.442 117 G HA2 0.007 3.968 3.960 0.001 0.000 0.219 117 G HA3 0.007 3.968 3.960 0.001 0.000 0.219 117 G C 1.957 176.734 174.900 -0.204 0.000 1.141 117 G CA 1.434 46.368 45.100 -0.277 0.000 0.763 117 G HN 0.629 nan 8.290 nan 0.000 0.554 118 A N -0.207 122.577 122.820 -0.061 0.000 2.067 118 A HA 0.221 4.542 4.320 0.001 0.000 0.219 118 A C 2.427 179.976 177.584 -0.060 0.000 1.158 118 A CA 1.517 53.518 52.037 -0.061 0.000 0.661 118 A CB -0.151 18.795 19.000 -0.089 0.000 0.801 118 A HN 0.266 nan 8.150 nan 0.000 0.452 119 V N -1.141 118.706 119.914 -0.111 0.000 2.725 119 V HA -0.098 4.022 4.120 0.001 0.000 0.247 119 V C 2.425 178.432 176.094 -0.146 0.000 1.058 119 V CA 1.324 63.534 62.300 -0.150 0.000 1.080 119 V CB -0.006 31.589 31.823 -0.380 0.000 0.713 119 V HN 0.334 nan 8.190 nan 0.000 0.465 120 V N -0.514 119.257 119.914 -0.239 0.000 2.427 120 V HA -0.183 3.938 4.120 0.001 0.000 0.248 120 V C 2.240 178.283 176.094 -0.084 0.000 1.051 120 V CA 1.927 64.077 62.300 -0.250 0.000 1.048 120 V CB -0.641 30.945 31.823 -0.396 0.000 0.666 120 V HN 0.424 nan 8.190 nan 0.000 0.456 121 F N -0.230 119.701 119.950 -0.031 0.000 2.102 121 F HA -0.157 4.370 4.527 0.001 0.000 0.298 121 F C 2.500 178.427 175.800 0.212 0.000 1.105 121 F CA 1.884 59.950 58.000 0.110 0.000 1.239 121 F CB -0.959 37.905 39.000 -0.227 0.000 0.991 121 F HN 0.248 nan 8.300 nan 0.000 0.474 122 H N -0.193 118.989 119.070 0.186 0.000 2.321 122 H HA -0.126 4.431 4.556 0.001 0.000 0.300 122 H C 1.996 177.405 175.328 0.136 0.000 1.087 122 H CA 2.067 58.208 56.048 0.155 0.000 1.319 122 H CB -0.123 29.650 29.762 0.019 0.000 1.379 122 H HN 0.171 nan 8.280 nan 0.000 0.501 123 T N 0.700 115.340 114.554 0.144 0.000 2.635 123 T HA -0.169 4.182 4.350 0.001 0.000 0.267 123 T C 2.171 176.879 174.700 0.014 0.000 1.040 123 T CA 1.769 63.901 62.100 0.053 0.000 1.156 123 T CB -0.597 68.243 68.868 -0.047 0.000 0.863 123 T HN 0.490 nan 8.240 nan 0.000 0.430 124 A N -0.061 122.713 122.820 -0.077 0.000 1.970 124 A HA 0.209 4.529 4.320 0.001 0.000 0.216 124 A C 1.578 178.953 177.584 -0.349 0.000 1.170 124 A CA 0.926 52.784 52.037 -0.297 0.000 0.645 124 A CB -0.405 18.223 19.000 -0.619 0.000 0.816 124 A HN 0.499 nan 8.150 nan 0.000 0.447 125 F N -1.885 118.151 119.950 0.143 0.000 2.706 125 F HA 0.424 4.952 4.527 0.001 0.000 0.313 125 F C 1.476 177.259 175.800 -0.028 0.000 1.096 125 F CA -0.215 57.829 58.000 0.072 0.000 1.219 125 F CB 0.449 39.511 39.000 0.104 0.000 1.051 125 F HN 0.078 nan 8.300 nan 0.000 0.568 126 I N -1.205 119.397 120.570 0.054 0.000 3.570 126 I HA 0.010 4.181 4.170 0.001 0.000 0.270 126 I C 1.502 177.564 176.117 -0.091 0.000 1.162 126 I CA 0.502 61.738 61.300 -0.107 0.000 1.413 126 I CB 0.061 37.818 38.000 -0.405 0.000 1.437 126 I HN -0.030 nan 8.210 nan 0.000 0.457 127 N N -0.121 118.543 118.700 -0.060 0.000 2.305 127 N HA -0.078 4.662 4.740 0.001 0.000 0.179 127 N C 0.563 176.122 175.510 0.080 0.000 1.019 127 N CA 0.188 53.255 53.050 0.027 0.000 0.869 127 N CB 0.307 38.850 38.487 0.093 0.000 1.000 127 N HN 0.231 nan 8.380 nan 0.000 0.431 128 W N 2.564 123.804 121.300 -0.099 0.000 2.304 128 W HA 0.064 4.724 4.660 0.001 0.000 0.313 128 W C 0.024 176.486 176.519 -0.095 0.000 1.323 128 W CA -0.019 57.263 57.345 -0.104 0.000 1.223 128 W CB 0.879 30.251 29.460 -0.147 0.000 1.237 128 W HN 0.176 nan 8.180 nan 0.000 0.535 129 Q N 4.154 123.505 119.800 -0.747 0.000 2.179 129 Q HA 0.207 4.548 4.340 0.001 0.000 0.213 129 Q C 0.588 176.227 176.000 -0.602 0.000 0.833 129 Q CA -0.013 55.479 55.803 -0.518 0.000 0.990 129 Q CB 1.310 29.828 28.738 -0.367 0.000 1.132 129 Q HN 0.584 nan 8.270 nan 0.000 0.493 130 G N 1.146 109.339 108.800 -1.011 0.000 3.016 130 G HA2 0.594 4.555 3.960 0.001 0.000 0.270 130 G HA3 0.594 4.555 3.960 0.001 0.000 0.270 130 G C -2.729 172.169 174.900 -0.004 0.000 1.352 130 G CA -1.462 43.351 45.100 -0.479 0.000 1.060 130 G HN -0.102 nan 8.290 nan 0.000 0.538 131 P HA 0.372 nan 4.420 nan 0.000 0.269 131 P C -0.837 176.620 177.300 0.260 0.000 1.211 131 P CA -0.032 63.149 63.100 0.134 0.000 0.781 131 P CB 0.700 32.438 31.700 0.062 0.000 0.877 132 L N 0.042 121.285 121.223 0.034 0.000 2.643 132 L HA 0.426 4.767 4.340 0.001 0.000 0.257 132 L C 1.059 177.746 176.870 -0.305 0.000 0.922 132 L CA 0.040 54.783 54.840 -0.161 0.000 0.909 132 L CB 1.170 43.111 42.059 -0.197 0.000 1.424 132 L HN 0.473 nan 8.230 nan 0.000 0.422 133 G N 1.786 110.207 108.800 -0.632 0.000 2.422 133 G HA2 0.403 4.363 3.960 0.001 0.000 0.218 133 G HA3 0.403 4.363 3.960 0.001 0.000 0.218 133 G C 0.550 175.085 174.900 -0.608 0.000 1.146 133 G CA 0.861 45.319 45.100 -1.071 0.000 0.769 133 G HN 1.349 nan 8.290 nan 0.000 0.547 134 G N -2.495 106.117 108.800 -0.314 0.000 2.358 134 G HA2 0.422 4.382 3.960 0.001 0.000 0.301 134 G HA3 0.422 4.382 3.960 0.001 0.000 0.301 134 G C -2.038 173.005 174.900 0.239 0.000 1.539 134 G CA -0.367 44.936 45.100 0.339 0.000 0.893 134 G HN 0.534 nan 8.290 nan 0.000 0.636 135 V N 0.986 121.038 119.914 0.230 0.000 2.604 135 V HA 0.668 4.788 4.120 0.001 0.000 0.305 135 V C -0.194 175.817 176.094 -0.138 0.000 1.043 135 V CA -0.658 61.647 62.300 0.010 0.000 0.888 135 V CB 1.729 33.582 31.823 0.051 0.000 0.995 135 V HN 0.645 nan 8.190 nan 0.000 0.429 136 I N 4.119 124.503 120.570 -0.309 0.000 2.411 136 I HA 0.662 4.832 4.170 0.001 0.000 0.284 136 I C 0.092 175.907 176.117 -0.503 0.000 1.012 136 I CA -0.484 60.541 61.300 -0.458 0.000 1.119 136 I CB 1.720 39.421 38.000 -0.498 0.000 1.261 136 I HN 0.654 nan 8.210 nan 0.000 0.448 137 A N 7.650 130.223 122.820 -0.412 0.000 2.273 137 A HA 0.790 5.110 4.320 0.001 0.000 0.315 137 A C -0.955 176.494 177.584 -0.226 0.000 1.256 137 A CA -0.380 51.403 52.037 -0.423 0.000 0.851 137 A CB 0.531 19.171 19.000 -0.600 0.000 1.172 137 A HN 0.592 nan 8.150 nan 0.000 0.508 138 L N 2.035 123.122 121.223 -0.227 0.000 2.287 138 L HA 0.383 4.724 4.340 0.001 0.000 0.287 138 L C 0.677 177.430 176.870 -0.195 0.000 1.022 138 L CA 0.357 55.135 54.840 -0.104 0.000 0.814 138 L CB 1.417 43.525 42.059 0.081 0.000 1.217 138 L HN 0.811 nan 8.230 nan 0.000 0.420 139 S N 0.967 116.494 115.700 -0.288 0.000 3.336 139 S HA -0.191 4.279 4.470 0.001 0.000 0.362 139 S C 0.246 174.672 174.600 -0.290 0.000 0.941 139 S CA 1.244 59.076 58.200 -0.614 0.000 1.297 139 S CB -1.118 61.749 63.200 -0.555 0.000 0.915 139 S HN 0.908 nan 8.310 nan 0.000 0.527 140 T N -0.176 114.420 114.554 0.069 0.000 2.587 140 T HA 0.780 5.131 4.350 0.001 0.000 0.282 140 T C -1.779 173.275 174.700 0.591 0.000 1.018 140 T CA -0.013 62.262 62.100 0.292 0.000 1.120 140 T CB 1.256 70.186 68.868 0.103 0.000 1.538 140 T HN 1.158 nan 8.240 nan 0.000 0.480 141 Y N -1.373 119.109 120.300 0.304 0.000 2.786 141 Y HA 0.664 5.215 4.550 0.001 0.000 0.365 141 Y C -1.782 174.170 175.900 0.086 0.000 1.171 141 Y CA -1.152 57.072 58.100 0.206 0.000 1.214 141 Y CB 0.516 39.060 38.460 0.140 0.000 1.411 141 Y HN 0.733 nan 8.280 nan 0.000 0.485 142 A N 4.020 126.576 122.820 -0.439 0.000 2.511 142 A HA 0.576 4.897 4.320 0.001 0.000 0.340 142 A C -2.209 174.995 177.584 -0.633 0.000 1.396 142 A CA -1.626 49.926 52.037 -0.807 0.000 0.887 142 A CB 0.238 18.182 19.000 -1.761 0.000 1.145 142 A HN 0.608 nan 8.150 nan 0.000 0.497 143 P HA -0.122 nan 4.420 nan 0.000 0.225 143 P C 1.069 178.246 177.300 -0.205 0.000 1.148 143 P CA 1.709 64.604 63.100 -0.342 0.000 0.779 143 P CB 0.052 31.513 31.700 -0.399 0.000 0.780 144 T N -5.818 108.596 114.554 -0.232 0.000 3.069 144 T HA 0.173 4.523 4.350 0.001 0.000 0.252 144 T C 0.477 175.238 174.700 0.101 0.000 1.053 144 T CA -0.423 61.662 62.100 -0.024 0.000 0.964 144 T CB -0.424 68.548 68.868 0.173 0.000 1.005 144 T HN -0.274 nan 8.240 nan 0.000 0.532 145 F N 2.284 122.108 119.950 -0.211 0.000 2.380 145 F HA 0.728 5.256 4.527 0.001 0.000 0.325 145 F C 1.208 176.762 175.800 -0.410 0.000 1.136 145 F CA -1.174 56.592 58.000 -0.390 0.000 1.171 145 F CB 0.915 39.538 39.000 -0.628 0.000 1.230 145 F HN 0.359 nan 8.300 nan 0.000 0.554 146 G N 1.183 109.815 108.800 -0.279 0.000 2.576 146 G HA2 0.216 4.176 3.960 0.001 0.000 0.290 146 G HA3 0.216 4.176 3.960 0.001 0.000 0.290 146 G C -0.408 174.465 174.900 -0.045 0.000 1.442 146 G CA -0.730 44.299 45.100 -0.119 0.000 0.792 146 G HN 0.348 nan 8.290 nan 0.000 0.491 147 D N 0.044 120.506 120.400 0.102 0.000 2.280 147 D HA -0.098 4.542 4.640 0.001 0.000 0.206 147 D C 1.758 178.063 176.300 0.010 0.000 0.988 147 D CA 1.125 55.175 54.000 0.083 0.000 0.886 147 D CB 0.389 41.225 40.800 0.061 0.000 0.914 147 D HN 0.566 nan 8.370 nan 0.000 0.473 148 E N -0.021 120.170 120.200 -0.015 0.000 2.489 148 E HA -0.011 4.339 4.350 0.001 0.000 0.193 148 E C 0.784 177.347 176.600 -0.063 0.000 1.057 148 E CA -0.330 56.051 56.400 -0.031 0.000 0.866 148 E CB 0.170 29.858 29.700 -0.020 0.000 0.916 148 E HN 0.227 nan 8.360 nan 0.000 0.500 149 L N 2.814 123.972 121.223 -0.108 0.000 2.540 149 L HA -0.062 4.279 4.340 0.001 0.000 0.276 149 L C -0.133 176.648 176.870 -0.149 0.000 1.212 149 L CA 0.698 55.430 54.840 -0.179 0.000 0.893 149 L CB 0.203 42.042 42.059 -0.366 0.000 1.138 149 L HN -0.075 nan 8.230 nan 0.000 0.491 150 E N 6.185 126.310 120.200 -0.126 0.000 2.272 150 E HA 0.456 4.806 4.350 0.001 0.000 0.269 150 E C -1.324 175.220 176.600 -0.093 0.000 0.877 150 E CA -0.821 55.519 56.400 -0.101 0.000 0.755 150 E CB 1.956 31.616 29.700 -0.067 0.000 1.192 150 E HN 0.506 nan 8.360 nan 0.000 0.422 151 L N 2.037 123.211 121.223 -0.081 0.000 2.307 151 L HA 0.340 4.680 4.340 0.001 0.000 0.284 151 L C 0.725 177.581 176.870 -0.024 0.000 1.023 151 L CA -0.846 53.970 54.840 -0.040 0.000 0.810 151 L CB 1.620 43.664 42.059 -0.024 0.000 1.231 151 L HN 0.636 nan 8.230 nan 0.000 0.423 152 S N 1.940 117.632 115.700 -0.015 0.000 2.596 152 S HA 0.252 4.722 4.470 0.001 0.000 0.260 152 S C 1.238 175.832 174.600 -0.009 0.000 1.336 152 S CA 0.070 58.256 58.200 -0.023 0.000 0.993 152 S CB 1.398 64.575 63.200 -0.038 0.000 0.923 152 S HN 0.711 nan 8.310 nan 0.000 0.567 153 A N 1.489 124.299 122.820 -0.018 0.000 1.933 153 A HA -0.046 4.275 4.320 0.001 0.000 0.218 153 A C 2.517 180.101 177.584 0.001 0.000 1.175 153 A CA 2.063 54.094 52.037 -0.009 0.000 0.628 153 A CB -1.734 17.255 19.000 -0.018 0.000 0.814 153 A HN 1.348 nan 8.150 nan 0.000 0.444 154 S N -0.344 115.349 115.700 -0.013 0.000 2.368 154 S HA -0.247 4.223 4.470 0.001 0.000 0.224 154 S C 1.934 176.555 174.600 0.034 0.000 1.029 154 S CA 1.410 59.606 58.200 -0.007 0.000 0.988 154 S CB -0.587 62.581 63.200 -0.054 0.000 0.838 154 S HN 0.687 nan 8.310 nan 0.000 0.462 155 Q N 0.775 120.605 119.800 0.050 0.000 2.167 155 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 155 Q C 2.460 178.597 176.000 0.228 0.000 0.970 155 Q CA 1.176 57.053 55.803 0.123 0.000 0.855 155 Q CB -0.264 28.569 28.738 0.157 0.000 0.911 155 Q HN 0.673 nan 8.270 nan 0.000 0.438 156 Q N 0.396 120.278 119.800 0.137 0.000 2.226 156 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 156 Q C 1.174 177.253 176.000 0.131 0.000 0.975 156 Q CA 1.034 56.907 55.803 0.117 0.000 0.866 156 Q CB 0.183 28.947 28.738 0.045 0.000 0.915 156 Q HN 0.272 nan 8.270 nan 0.000 0.440 157 R N -0.423 120.145 120.500 0.114 0.000 2.359 157 R HA 0.241 4.582 4.340 0.001 0.000 0.231 157 R C -0.075 176.294 176.300 0.115 0.000 0.913 157 R CA -0.130 56.026 56.100 0.094 0.000 1.075 157 R CB 0.473 30.804 30.300 0.052 0.000 1.087 157 R HN 0.107 nan 8.270 nan 0.000 0.515 158 I N 4.180 124.849 120.570 0.165 0.000 2.337 158 I HA 0.160 4.330 4.170 0.001 0.000 0.291 158 I C -1.931 174.369 176.117 0.305 0.000 1.046 158 I CA -2.259 59.137 61.300 0.160 0.000 1.324 158 I CB 0.869 38.882 38.000 0.022 0.000 1.409 158 I HN -0.178 nan 8.210 nan 0.000 0.494 159 P HA 0.341 nan 4.420 nan 0.000 0.277 159 P C -1.090 176.542 177.300 0.553 0.000 1.240 159 P CA -0.348 63.007 63.100 0.425 0.000 0.798 159 P CB 1.595 33.542 31.700 0.411 0.000 0.979 160 A N 2.133 125.255 122.820 0.503 0.000 2.475 160 A HA 0.684 5.005 4.320 0.001 0.000 0.301 160 A C -1.659 175.960 177.584 0.059 0.000 1.059 160 A CA -0.668 51.561 52.037 0.319 0.000 0.710 160 A CB 1.363 20.616 19.000 0.421 0.000 1.288 160 A HN 0.526 nan 8.150 nan 0.000 0.408 161 L N 1.540 122.566 121.223 -0.328 0.000 2.406 161 L HA 0.727 5.067 4.340 0.001 0.000 0.272 161 L C -1.342 175.396 176.870 -0.221 0.000 0.980 161 L CA -0.095 54.459 54.840 -0.477 0.000 0.831 161 L CB 1.401 42.630 42.059 -1.384 0.000 1.253 161 L HN 0.659 nan 8.230 nan 0.000 0.406 162 C N 5.984 125.294 119.300 0.016 0.000 2.319 162 C HA 0.774 5.235 4.460 0.001 0.000 0.323 162 C C -0.301 174.583 174.990 -0.178 0.000 1.277 162 C CA -0.841 58.247 59.018 0.116 0.000 1.517 162 C CB 0.286 28.372 27.740 0.576 0.000 2.206 162 C HN 0.730 nan 8.230 nan 0.000 0.486 163 L N 3.320 124.436 121.223 -0.179 0.000 2.370 163 L HA 0.721 5.062 4.340 0.001 0.000 0.266 163 L C -0.398 176.389 176.870 -0.140 0.000 1.002 163 L CA -0.347 54.365 54.840 -0.214 0.000 0.818 163 L CB 1.480 43.513 42.059 -0.043 0.000 1.325 163 L HN 0.723 nan 8.230 nan 0.000 0.418 164 H N -0.373 118.563 119.070 -0.223 0.000 3.068 164 H HA 0.573 5.129 4.556 0.001 0.000 0.342 164 H C -0.509 174.845 175.328 0.044 0.000 1.284 164 H CA -0.441 55.568 56.048 -0.067 0.000 1.181 164 H CB 1.882 31.612 29.762 -0.053 0.000 1.898 164 H HN 0.772 nan 8.280 nan 0.000 0.540 165 G N 0.974 109.946 108.800 0.287 0.000 2.420 165 G HA2 0.154 4.115 3.960 0.001 0.000 0.284 165 G HA3 0.154 4.115 3.960 0.001 0.000 0.284 165 G C 0.181 175.200 174.900 0.199 0.000 1.177 165 G CA -0.436 44.815 45.100 0.252 0.000 0.841 165 G HN 0.758 nan 8.290 nan 0.000 0.527 166 Q N 0.540 120.323 119.800 -0.029 0.000 2.124 166 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 166 Q C 0.553 176.331 176.000 -0.370 0.000 0.977 166 Q CA 1.423 57.042 55.803 -0.306 0.000 0.850 166 Q CB 0.022 28.350 28.738 -0.683 0.000 0.901 166 Q HN 0.786 nan 8.270 nan 0.000 0.429 167 Y N 0.215 120.601 120.300 0.143 0.000 2.658 167 Y HA 0.175 4.726 4.550 0.001 0.000 0.276 167 Y C -0.034 175.944 175.900 0.130 0.000 1.167 167 Y CA -0.923 57.246 58.100 0.116 0.000 1.230 167 Y CB 0.263 38.778 38.460 0.092 0.000 1.144 167 Y HN -0.055 nan 8.280 nan 0.000 0.529 168 D N 1.719 122.272 120.400 0.256 0.000 2.363 168 D HA -0.055 4.586 4.640 0.001 0.000 0.263 168 D C 0.414 176.805 176.300 0.152 0.000 1.258 168 D CA 0.514 54.662 54.000 0.248 0.000 0.907 168 D CB 0.649 41.660 40.800 0.350 0.000 1.107 168 D HN 0.391 nan 8.370 nan 0.000 0.495 169 D N 2.917 123.377 120.400 0.100 0.000 2.340 169 D HA -0.031 4.610 4.640 0.001 0.000 0.220 169 D C 1.479 177.756 176.300 -0.037 0.000 1.039 169 D CA 0.216 54.240 54.000 0.040 0.000 0.866 169 D CB 1.154 41.983 40.800 0.049 0.000 0.913 169 D HN 0.255 nan 8.370 nan 0.000 0.523 170 V N 0.227 120.062 119.914 -0.132 0.000 2.743 170 V HA 0.022 4.143 4.120 0.001 0.000 0.237 170 V C 0.821 176.774 176.094 -0.234 0.000 1.113 170 V CA 0.486 62.636 62.300 -0.250 0.000 1.141 170 V CB 0.998 32.489 31.823 -0.554 0.000 0.873 170 V HN -0.117 nan 8.190 nan 0.000 0.486 171 V N 2.441 122.223 119.914 -0.221 0.000 2.313 171 V HA 0.394 4.514 4.120 0.001 0.000 0.278 171 V C -0.243 175.951 176.094 0.168 0.000 1.017 171 V CA -0.760 61.526 62.300 -0.024 0.000 0.823 171 V CB 1.118 33.012 31.823 0.118 0.000 1.010 171 V HN 0.333 nan 8.190 nan 0.000 0.443 172 Q N 3.360 123.178 119.800 0.029 0.000 2.330 172 Q HA 0.031 4.372 4.340 0.001 0.000 0.279 172 Q C 1.515 177.473 176.000 -0.070 0.000 1.024 172 Q CA 0.291 56.100 55.803 0.010 0.000 0.900 172 Q CB 0.345 29.058 28.738 -0.041 0.000 1.221 172 Q HN 0.744 nan 8.270 nan 0.000 0.396 173 N N 2.291 120.923 118.700 -0.113 0.000 2.132 173 N HA -0.254 4.486 4.740 0.001 0.000 0.191 173 N C 1.114 176.464 175.510 -0.268 0.000 1.015 173 N CA 1.734 54.596 53.050 -0.314 0.000 0.864 173 N CB 0.258 38.701 38.487 -0.074 0.000 1.006 173 N HN 0.598 nan 8.380 nan 0.000 0.430 174 A N 0.924 123.651 122.820 -0.155 0.000 1.930 174 A HA -0.070 4.250 4.320 0.001 0.000 0.217 174 A C 2.403 179.928 177.584 -0.099 0.000 1.175 174 A CA 1.250 53.204 52.037 -0.138 0.000 0.627 174 A CB -0.440 18.503 19.000 -0.094 0.000 0.815 174 A HN 0.389 nan 8.150 nan 0.000 0.443 175 M N -0.622 118.944 119.600 -0.057 0.000 2.159 175 M HA -0.074 4.406 4.480 0.001 0.000 0.263 175 M C 2.227 178.609 176.300 0.136 0.000 1.063 175 M CA 1.377 56.699 55.300 0.036 0.000 1.110 175 M CB -0.432 32.161 32.600 -0.011 0.000 1.374 175 M HN 0.492 nan 8.290 nan 0.000 0.411 176 G N -0.047 108.812 108.800 0.099 0.000 2.408 176 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 176 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 176 G C 1.553 176.605 174.900 0.252 0.000 1.156 176 G CA 0.520 45.818 45.100 0.330 0.000 0.793 176 G HN 0.277 nan 8.290 nan 0.000 0.535 177 R N 1.058 121.485 120.500 -0.121 0.000 2.115 177 R HA 0.006 4.346 4.340 0.001 0.000 0.230 177 R C 2.552 178.757 176.300 -0.157 0.000 1.111 177 R CA 1.758 57.537 56.100 -0.535 0.000 0.976 177 R CB -0.752 29.060 30.300 -0.813 0.000 0.870 177 R HN 0.276 nan 8.270 nan 0.000 0.445 178 S N -0.674 114.995 115.700 -0.053 0.000 2.402 178 S HA -0.024 4.446 4.470 0.001 0.000 0.229 178 S C 1.901 176.568 174.600 0.112 0.000 1.021 178 S CA 1.010 59.211 58.200 0.002 0.000 0.974 178 S CB -0.296 62.923 63.200 0.032 0.000 0.800 178 S HN 0.495 nan 8.310 nan 0.000 0.484 179 A N 0.580 123.477 122.820 0.129 0.000 1.929 179 A HA 0.091 4.411 4.320 0.001 0.000 0.216 179 A C 1.942 179.576 177.584 0.084 0.000 1.176 179 A CA 1.270 53.329 52.037 0.037 0.000 0.628 179 A CB -1.036 17.762 19.000 -0.337 0.000 0.816 179 A HN 0.719 nan 8.150 nan 0.000 0.444 180 F N 0.886 120.854 119.950 0.029 0.000 2.216 180 F HA -0.134 4.393 4.527 0.001 0.000 0.300 180 F C 2.057 177.829 175.800 -0.046 0.000 1.085 180 F CA 1.980 60.019 58.000 0.065 0.000 1.326 180 F CB 0.073 39.139 39.000 0.111 0.000 1.027 180 F HN 0.194 nan 8.300 nan 0.000 0.497 181 E N -0.452 119.756 120.200 0.012 0.000 2.158 181 E HA -0.163 4.187 4.350 0.001 0.000 0.191 181 E C 1.977 178.419 176.600 -0.263 0.000 0.982 181 E CA 1.136 57.436 56.400 -0.166 0.000 0.823 181 E CB -0.639 28.990 29.700 -0.119 0.000 0.766 181 E HN 0.624 nan 8.360 nan 0.000 0.468 182 H N 0.326 119.302 119.070 -0.157 0.000 2.387 182 H HA -0.051 4.506 4.556 0.001 0.000 0.299 182 H C 2.086 177.217 175.328 -0.328 0.000 1.099 182 H CA 1.314 57.235 56.048 -0.211 0.000 1.315 182 H CB 0.160 29.828 29.762 -0.158 0.000 1.380 182 H HN 0.041 nan 8.280 nan 0.000 0.513 183 L N -0.546 120.518 121.223 -0.266 0.000 2.168 183 L HA -0.033 4.308 4.340 0.001 0.000 0.203 183 L C 2.380 179.050 176.870 -0.334 0.000 1.078 183 L CA 0.549 55.162 54.840 -0.379 0.000 0.780 183 L CB -0.141 41.665 42.059 -0.421 0.000 0.939 183 L HN 0.070 nan 8.230 nan 0.000 0.451 184 K N 1.172 121.309 120.400 -0.437 0.000 2.044 184 K HA -0.195 4.126 4.320 0.001 0.000 0.210 184 K C 2.153 178.605 176.600 -0.246 0.000 1.049 184 K CA 2.139 58.179 56.287 -0.411 0.000 0.927 184 K CB -0.405 31.720 32.500 -0.626 0.000 0.713 184 K HN 0.323 nan 8.250 nan 0.000 0.443 185 S N -0.601 114.962 115.700 -0.227 0.000 2.515 185 S HA -0.022 4.449 4.470 0.001 0.000 0.231 185 S C 1.548 176.066 174.600 -0.136 0.000 0.987 185 S CA 0.481 58.584 58.200 -0.162 0.000 0.936 185 S CB -0.130 62.972 63.200 -0.163 0.000 0.766 185 S HN 0.307 nan 8.310 nan 0.000 0.528 186 R N 0.175 120.581 120.500 -0.156 0.000 2.509 186 R HA 0.330 4.671 4.340 0.001 0.000 0.300 186 R C 1.130 177.369 176.300 -0.102 0.000 0.985 186 R CA 0.378 56.400 56.100 -0.130 0.000 1.092 186 R CB 0.472 30.674 30.300 -0.162 0.000 1.237 186 R HN 0.532 nan 8.270 nan 0.000 0.546 187 G N 0.643 109.384 108.800 -0.098 0.000 2.157 187 G HA2 -0.232 3.729 3.960 0.001 0.000 0.239 187 G HA3 -0.232 3.729 3.960 0.001 0.000 0.239 187 G C 0.069 174.946 174.900 -0.040 0.000 0.982 187 G CA -0.173 44.891 45.100 -0.059 0.000 0.650 187 G HN 0.116 nan 8.290 nan 0.000 0.527 188 V N 2.096 121.968 119.914 -0.069 0.000 2.488 188 V HA 0.403 4.524 4.120 0.001 0.000 0.277 188 V C 1.151 177.245 176.094 -0.000 0.000 1.046 188 V CA 0.353 62.643 62.300 -0.017 0.000 0.986 188 V CB 1.266 33.033 31.823 -0.093 0.000 0.989 188 V HN 0.337 nan 8.190 nan 0.000 0.475 189 T N 5.327 119.928 114.554 0.079 0.000 2.765 189 T HA 0.294 4.644 4.350 0.001 0.000 0.284 189 T C -0.236 174.571 174.700 0.178 0.000 0.946 189 T CA 0.345 62.517 62.100 0.121 0.000 1.185 189 T CB 0.513 69.472 68.868 0.151 0.000 0.887 189 T HN 0.508 nan 8.240 nan 0.000 0.532 190 V N 4.102 124.103 119.914 0.147 0.000 2.808 190 V HA 0.608 4.728 4.120 0.001 0.000 0.308 190 V C -0.589 175.730 176.094 0.375 0.000 1.099 190 V CA -0.528 61.891 62.300 0.199 0.000 0.920 190 V CB 2.808 34.607 31.823 -0.040 0.000 1.014 190 V HN 0.918 nan 8.190 nan 0.000 0.425 191 T N 6.228 121.061 114.554 0.465 0.000 2.856 191 T HA 0.469 4.819 4.350 0.001 0.000 0.283 191 T C -1.175 173.827 174.700 0.504 0.000 1.008 191 T CA -0.231 62.148 62.100 0.465 0.000 0.997 191 T CB 1.465 70.502 68.868 0.281 0.000 0.992 191 T HN 0.742 nan 8.240 nan 0.000 0.454 192 W N 3.471 124.831 121.300 0.100 0.000 2.587 192 W HA 0.446 5.106 4.660 0.001 0.000 0.324 192 W C -1.305 175.114 176.519 -0.165 0.000 1.040 192 W CA -0.676 56.509 57.345 -0.267 0.000 1.222 192 W CB 1.293 30.131 29.460 -1.035 0.000 1.381 192 W HN 0.488 nan 8.180 nan 0.000 0.483 193 Q N 4.230 123.476 119.800 -0.924 0.000 2.323 193 Q HA 0.288 4.628 4.340 0.001 0.000 0.271 193 Q C -1.197 174.181 176.000 -1.038 0.000 1.048 193 Q CA -0.544 54.804 55.803 -0.758 0.000 0.792 193 Q CB 3.527 32.050 28.738 -0.358 0.000 1.280 193 Q HN 0.588 nan 8.270 nan 0.000 0.441 194 E N 1.255 120.941 120.200 -0.857 0.000 2.263 194 E HA 0.601 4.951 4.350 0.001 0.000 0.264 194 E C -1.447 174.713 176.600 -0.733 0.000 0.923 194 E CA -0.533 55.521 56.400 -0.577 0.000 0.802 194 E CB 1.547 31.113 29.700 -0.223 0.000 1.228 194 E HN 0.364 nan 8.360 nan 0.000 0.417 195 Y N 0.191 120.450 120.300 -0.068 0.000 2.534 195 Y HA 0.283 4.833 4.550 0.001 0.000 0.345 195 Y C -2.244 173.678 175.900 0.038 0.000 1.031 195 Y CA -2.396 55.700 58.100 -0.007 0.000 1.022 195 Y CB 1.732 40.194 38.460 0.003 0.000 1.292 195 Y HN 0.342 nan 8.280 nan 0.000 0.459 196 P HA 0.119 nan 4.420 nan 0.000 0.263 196 P C -0.811 176.704 177.300 0.360 0.000 1.601 196 P CA 0.526 63.812 63.100 0.310 0.000 1.161 196 P CB -0.116 31.757 31.700 0.289 0.000 1.730 197 M N 0.669 120.508 119.600 0.399 0.000 3.419 197 M HA 0.714 5.194 4.480 0.001 0.000 0.287 197 M C -0.683 175.833 176.300 0.359 0.000 1.333 197 M CA -0.805 54.684 55.300 0.316 0.000 0.843 197 M CB 1.018 33.741 32.600 0.206 0.000 1.686 197 M HN 0.022 nan 8.290 nan 0.000 0.491 198 G N -0.671 108.293 108.800 0.274 0.000 3.271 198 G HA2 0.354 4.315 3.960 0.001 0.000 0.174 198 G HA3 0.354 4.315 3.960 0.001 0.000 0.174 198 G C -1.198 173.874 174.900 0.286 0.000 1.385 198 G CA -0.126 45.143 45.100 0.282 0.000 0.979 198 G HN 0.855 nan 8.290 nan 0.000 0.610 199 H N 1.092 120.264 119.070 0.169 0.000 2.726 199 H HA 0.453 5.009 4.556 0.001 0.000 0.244 199 H C 0.056 175.581 175.328 0.329 0.000 1.669 199 H CA -0.154 56.006 56.048 0.188 0.000 1.293 199 H CB -0.569 29.276 29.762 0.139 0.000 1.640 199 H HN 0.588 nan 8.280 nan 0.000 0.553 200 E N 0.513 120.874 120.200 0.270 0.000 2.415 200 E HA 0.454 4.804 4.350 0.001 0.000 0.271 200 E C -1.819 174.851 176.600 0.118 0.000 1.094 200 E CA -1.145 55.354 56.400 0.164 0.000 0.881 200 E CB 1.113 30.873 29.700 0.100 0.000 1.581 200 E HN 0.084 nan 8.360 nan 0.000 0.460 201 V N 1.279 121.170 119.914 -0.039 0.000 2.540 201 V HA 0.449 4.570 4.120 0.001 0.000 0.302 201 V C -0.417 175.630 176.094 -0.079 0.000 1.035 201 V CA -0.667 61.604 62.300 -0.048 0.000 0.873 201 V CB 1.368 33.153 31.823 -0.064 0.000 0.992 201 V HN 0.501 nan 8.190 nan 0.000 0.428 202 L N 6.175 127.328 121.223 -0.116 0.000 2.330 202 L HA 0.496 4.836 4.340 0.001 0.000 0.271 202 L C -1.347 175.454 176.870 -0.116 0.000 1.013 202 L CA -1.863 52.912 54.840 -0.109 0.000 0.816 202 L CB 2.700 44.698 42.059 -0.102 0.000 1.287 202 L HN 0.385 nan 8.230 nan 0.000 0.435 203 P HA -0.213 nan 4.420 nan 0.000 0.219 203 P C 0.909 178.197 177.300 -0.020 0.000 1.146 203 P CA 1.085 64.158 63.100 -0.045 0.000 0.808 203 P CB 0.361 32.040 31.700 -0.035 0.000 0.779 204 Q N 0.637 120.414 119.800 -0.039 0.000 2.212 204 Q HA -0.114 4.226 4.340 0.001 0.000 0.199 204 Q C 2.194 178.182 176.000 -0.019 0.000 0.950 204 Q CA 1.411 57.229 55.803 0.026 0.000 0.863 204 Q CB -0.834 27.954 28.738 0.083 0.000 0.944 204 Q HN 0.293 nan 8.270 nan 0.000 0.465 205 E N -0.399 119.595 120.200 -0.342 0.000 2.110 205 E HA -0.168 4.182 4.350 0.001 0.000 0.193 205 E C 1.687 178.207 176.600 -0.134 0.000 0.988 205 E CA 1.179 57.246 56.400 -0.556 0.000 0.804 205 E CB -0.116 29.078 29.700 -0.844 0.000 0.745 205 E HN 0.494 nan 8.360 nan 0.000 0.458 206 I N 0.190 120.731 120.570 -0.047 0.000 2.353 206 I HA -0.207 3.964 4.170 0.001 0.000 0.248 206 I C 2.443 178.605 176.117 0.074 0.000 1.119 206 I CA 1.257 62.583 61.300 0.043 0.000 1.417 206 I CB -0.310 37.702 38.000 0.020 0.000 1.078 206 I HN 0.225 nan 8.210 nan 0.000 0.421 207 H N 1.131 120.208 119.070 0.013 0.000 2.353 207 H HA -0.192 4.364 4.556 0.001 0.000 0.300 207 H C 1.732 177.108 175.328 0.080 0.000 1.090 207 H CA 1.995 58.069 56.048 0.042 0.000 1.327 207 H CB -0.014 29.771 29.762 0.038 0.000 1.383 207 H HN 0.223 nan 8.280 nan 0.000 0.508 208 D N -0.053 120.415 120.400 0.113 0.000 2.144 208 D HA -0.106 4.535 4.640 0.001 0.000 0.200 208 D C 2.342 178.703 176.300 0.102 0.000 0.978 208 D CA 1.066 55.139 54.000 0.123 0.000 0.833 208 D CB -0.125 40.817 40.800 0.235 0.000 0.961 208 D HN 0.478 nan 8.370 nan 0.000 0.470 209 I N 1.005 121.624 120.570 0.082 0.000 2.315 209 I HA -0.153 4.017 4.170 0.001 0.000 0.248 209 I C 2.501 178.703 176.117 0.142 0.000 1.117 209 I CA 1.233 62.600 61.300 0.112 0.000 1.404 209 I CB -0.265 37.811 38.000 0.126 0.000 1.071 209 I HN 0.009 nan 8.210 nan 0.000 0.419 210 G N 0.310 109.141 108.800 0.052 0.000 2.421 210 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 210 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 210 G C 1.870 176.754 174.900 -0.026 0.000 1.171 210 G CA 0.764 45.868 45.100 0.006 0.000 0.775 210 G HN 0.478 nan 8.290 nan 0.000 0.543 211 A N -0.051 122.712 122.820 -0.096 0.000 1.908 211 A HA -0.130 4.190 4.320 0.001 0.000 0.218 211 A C 2.194 179.813 177.584 0.058 0.000 1.181 211 A CA 1.702 53.708 52.037 -0.052 0.000 0.627 211 A CB -0.774 18.189 19.000 -0.062 0.000 0.818 211 A HN 0.599 nan 8.150 nan 0.000 0.445 212 W N 0.044 121.312 121.300 -0.054 0.000 2.418 212 W HA -0.016 4.644 4.660 0.001 0.000 0.292 212 W C 1.775 178.252 176.519 -0.070 0.000 1.213 212 W CA 1.456 58.785 57.345 -0.026 0.000 1.283 212 W CB -0.099 29.363 29.460 0.004 0.000 1.119 212 W HN 0.250 nan 8.180 nan 0.000 0.542 213 L N 0.281 121.590 121.223 0.143 0.000 2.072 213 L HA -0.116 4.225 4.340 0.001 0.000 0.205 213 L C 2.707 179.444 176.870 -0.221 0.000 1.079 213 L CA 1.322 56.055 54.840 -0.177 0.000 0.752 213 L CB -1.076 40.890 42.059 -0.156 0.000 0.906 213 L HN 0.047 nan 8.230 nan 0.000 0.436 214 A N -0.258 122.497 122.820 -0.110 0.000 2.019 214 A HA -0.162 4.158 4.320 0.001 0.000 0.219 214 A C 2.416 179.935 177.584 -0.109 0.000 1.164 214 A CA 1.664 53.650 52.037 -0.086 0.000 0.644 214 A CB -0.549 18.422 19.000 -0.048 0.000 0.805 214 A HN 0.435 nan 8.150 nan 0.000 0.449 215 A N -0.542 122.180 122.820 -0.164 0.000 1.930 215 A HA -0.041 4.280 4.320 0.001 0.000 0.215 215 A C 2.189 179.642 177.584 -0.218 0.000 1.176 215 A CA 0.980 52.909 52.037 -0.180 0.000 0.632 215 A CB -0.300 18.576 19.000 -0.206 0.000 0.819 215 A HN 0.389 nan 8.150 nan 0.000 0.445 216 R N -0.263 120.038 120.500 -0.332 0.000 2.115 216 R HA 0.090 4.430 4.340 0.001 0.000 0.226 216 R C 1.835 178.111 176.300 -0.040 0.000 1.100 216 R CA 0.850 56.806 56.100 -0.239 0.000 0.980 216 R CB -0.684 29.424 30.300 -0.319 0.000 0.875 216 R HN 0.532 nan 8.270 nan 0.000 0.445 217 L N -0.162 121.036 121.223 -0.042 0.000 2.270 217 L HA 0.088 4.428 4.340 0.001 0.000 0.210 217 L C 1.545 178.414 176.870 -0.001 0.000 1.104 217 L CA 0.379 55.232 54.840 0.022 0.000 0.804 217 L CB -0.498 41.565 42.059 0.006 0.000 0.937 217 L HN 0.139 nan 8.230 nan 0.000 0.450 218 G N 0.000 108.783 108.800 -0.028 0.000 5.446 218 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 218 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 218 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925