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 3aj2_1_B DATA FIRST_RESID 5 DATA SEQUENCE EKKPDFTLFL QTLSWEIDDQ VGIEVRNELL REVGRGMGTR IMPPPCQTVD DATA SEQUENCE KLQIELNALL ALIGWGTVTL ELLSEDQSLR IVHENLPQVG SAGEPSGTWL DATA SEQUENCE APVLEGLYGR WVTSQAGAFG DYVVTRDVDA EDLNAVPRQT IIMYMRVRSS DATA SEQUENCE ATHHHHHH 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.008 0.000 1.382 5 E CA 0.000 56.406 56.400 0.010 0.000 0.976 5 E CB 0.000 29.709 29.700 0.016 0.000 0.812 6 K N 3.989 124.391 120.400 0.004 0.000 2.601 6 K HA 0.327 4.647 4.320 0.000 0.000 0.249 6 K C -1.146 175.449 176.600 -0.008 0.000 0.966 6 K CA -0.641 55.645 56.287 -0.001 0.000 0.827 6 K CB 1.574 34.070 32.500 -0.008 0.000 1.178 6 K HN 0.455 nan 8.250 nan 0.000 0.437 7 K N 2.947 123.344 120.400 -0.005 0.000 2.154 7 K HA 0.348 4.668 4.320 0.000 0.000 0.264 7 K C -1.941 174.619 176.600 -0.066 0.000 1.008 7 K CA -1.525 54.758 56.287 -0.007 0.000 0.937 7 K CB 0.531 33.049 32.500 0.030 0.000 1.002 7 K HN 0.430 nan 8.250 nan 0.000 0.469 8 P HA 0.071 nan 4.420 nan 0.000 0.274 8 P C -0.921 176.101 177.300 -0.463 0.000 1.231 8 P CA -0.230 62.685 63.100 -0.308 0.000 0.790 8 P CB 0.503 31.954 31.700 -0.415 0.000 0.951 9 D N 0.651 120.781 120.400 -0.450 0.000 2.274 9 D HA 0.195 4.835 4.640 0.000 0.000 0.239 9 D C -0.276 175.734 176.300 -0.484 0.000 1.104 9 D CA -0.454 53.344 54.000 -0.336 0.000 0.840 9 D CB 0.224 40.936 40.800 -0.147 0.000 1.100 9 D HN 0.113 nan 8.370 nan 0.000 0.477 10 F N 1.405 121.412 119.950 0.094 0.000 2.727 10 F HA 0.092 4.619 4.527 0.000 0.000 0.302 10 F C 2.303 178.195 175.800 0.154 0.000 1.097 10 F CA -0.117 57.982 58.000 0.164 0.000 1.330 10 F CB -0.042 39.087 39.000 0.215 0.000 1.084 10 F HN 0.309 nan 8.300 nan 0.000 0.578 11 T N 1.010 115.674 114.554 0.184 0.000 2.652 11 T HA -0.247 4.103 4.350 0.000 0.000 0.267 11 T C 2.113 176.858 174.700 0.075 0.000 1.039 11 T CA 1.616 63.781 62.100 0.108 0.000 1.153 11 T CB -0.529 68.366 68.868 0.045 0.000 0.863 11 T HN 0.204 nan 8.240 nan 0.000 0.428 12 L N 0.616 121.880 121.223 0.068 0.000 2.042 12 L HA -0.002 4.338 4.340 0.000 0.000 0.210 12 L C 2.094 179.008 176.870 0.072 0.000 1.076 12 L CA 1.606 56.469 54.840 0.038 0.000 0.749 12 L CB -0.817 41.258 42.059 0.027 0.000 0.893 12 L HN 0.248 nan 8.230 nan 0.000 0.432 13 F N -0.614 119.359 119.950 0.039 0.000 2.091 13 F HA -0.271 4.257 4.527 0.000 0.000 0.299 13 F C 2.001 177.815 175.800 0.024 0.000 1.103 13 F CA 1.694 59.733 58.000 0.065 0.000 1.228 13 F CB -0.414 38.695 39.000 0.183 0.000 0.984 13 F HN 0.044 nan 8.300 nan 0.000 0.477 14 L N 0.432 121.560 121.223 -0.157 0.000 2.141 14 L HA -0.173 4.167 4.340 0.000 0.000 0.209 14 L C 2.424 179.072 176.870 -0.371 0.000 1.094 14 L CA 1.491 56.133 54.840 -0.329 0.000 0.763 14 L CB -1.684 40.325 42.059 -0.083 0.000 0.908 14 L HN 0.347 nan 8.230 nan 0.000 0.437 15 Q N -0.840 118.831 119.800 -0.214 0.000 2.061 15 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 15 Q C 2.092 177.971 176.000 -0.202 0.000 0.984 15 Q CA 2.486 58.180 55.803 -0.182 0.000 0.846 15 Q CB -0.113 28.560 28.738 -0.107 0.000 0.902 15 Q HN 0.672 nan 8.270 nan 0.000 0.421 16 T N -0.770 113.649 114.554 -0.225 0.000 2.896 16 T HA -0.081 4.269 4.350 0.000 0.000 0.263 16 T C 1.811 176.366 174.700 -0.241 0.000 1.050 16 T CA 0.621 62.601 62.100 -0.200 0.000 1.140 16 T CB -0.321 68.453 68.868 -0.156 0.000 0.877 16 T HN 0.104 nan 8.240 nan 0.000 0.457 17 L N 2.871 123.811 121.223 -0.472 0.000 1.989 17 L HA -0.109 4.231 4.340 0.000 0.000 0.211 17 L C 2.797 179.417 176.870 -0.417 0.000 1.071 17 L CA 2.448 57.001 54.840 -0.479 0.000 0.749 17 L CB -1.091 40.528 42.059 -0.733 0.000 0.890 17 L HN 0.528 nan 8.230 nan 0.000 0.431 18 S N -1.526 113.704 115.700 -0.782 0.000 2.370 18 S HA -0.292 4.178 4.470 0.000 0.000 0.226 18 S C 2.005 176.332 174.600 -0.454 0.000 1.033 18 S CA 1.353 58.803 58.200 -1.250 0.000 1.011 18 S CB -1.483 60.366 63.200 -2.252 0.000 0.852 18 S HN 0.671 nan 8.310 nan 0.000 0.457 19 W N 2.327 123.368 121.300 -0.432 0.000 2.379 19 W HA -0.026 4.634 4.660 0.000 0.000 0.307 19 W C 2.359 178.796 176.519 -0.136 0.000 1.200 19 W CA 1.845 59.052 57.345 -0.229 0.000 1.297 19 W CB -0.511 28.832 29.460 -0.195 0.000 1.140 19 W HN 0.455 nan 8.180 nan 0.000 0.507 20 E N 0.572 120.872 120.200 0.167 0.000 2.051 20 E HA -0.212 4.138 4.350 0.000 0.000 0.192 20 E C 2.101 178.740 176.600 0.066 0.000 0.991 20 E CA 2.160 58.626 56.400 0.110 0.000 0.799 20 E CB -0.873 28.859 29.700 0.053 0.000 0.748 20 E HN 0.285 nan 8.360 nan 0.000 0.449 21 I N 0.836 121.440 120.570 0.058 0.000 2.099 21 I HA -0.303 3.867 4.170 0.000 0.000 0.239 21 I C 1.888 178.064 176.117 0.098 0.000 1.066 21 I CA 1.691 63.058 61.300 0.112 0.000 1.324 21 I CB -0.389 37.751 38.000 0.234 0.000 1.037 21 I HN 0.132 nan 8.210 nan 0.000 0.401 22 D N 0.628 121.086 120.400 0.097 0.000 2.172 22 D HA -0.241 4.399 4.640 0.000 0.000 0.196 22 D C 1.849 178.128 176.300 -0.035 0.000 0.999 22 D CA 1.263 55.281 54.000 0.031 0.000 0.856 22 D CB -0.402 40.361 40.800 -0.062 0.000 0.934 22 D HN 0.347 nan 8.370 nan 0.000 0.453 23 D N -0.071 120.306 120.400 -0.039 0.000 2.117 23 D HA -0.112 4.528 4.640 0.000 0.000 0.197 23 D C 1.788 178.094 176.300 0.009 0.000 0.987 23 D CA 0.834 54.824 54.000 -0.017 0.000 0.829 23 D CB 0.207 41.032 40.800 0.042 0.000 0.961 23 D HN 0.361 nan 8.370 nan 0.000 0.460 24 Q N -0.510 119.305 119.800 0.026 0.000 2.269 24 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 24 Q C 0.245 176.258 176.000 0.021 0.000 0.946 24 Q CA 0.350 56.170 55.803 0.028 0.000 0.877 24 Q CB 1.554 30.315 28.738 0.038 0.000 0.963 24 Q HN 0.055 nan 8.270 nan 0.000 0.472 25 V N -0.139 119.789 119.914 0.023 0.000 2.876 25 V HA 0.452 4.572 4.120 0.000 0.000 0.312 25 V C 0.167 176.268 176.094 0.011 0.000 1.085 25 V CA -0.824 61.488 62.300 0.020 0.000 0.945 25 V CB 1.825 33.668 31.823 0.035 0.000 1.017 25 V HN 0.299 nan 8.190 nan 0.000 0.428 26 G N 2.157 110.957 108.800 -0.000 0.000 2.771 26 G HA2 0.223 4.183 3.960 0.000 0.000 0.242 26 G HA3 0.223 4.183 3.960 0.000 0.000 0.242 26 G C 0.851 175.743 174.900 -0.013 0.000 1.233 26 G CA -0.016 45.078 45.100 -0.010 0.000 0.858 26 G HN 0.648 nan 8.290 nan 0.000 0.591 27 I N -0.359 120.197 120.570 -0.022 0.000 2.226 27 I HA -0.100 4.070 4.170 0.000 0.000 0.245 27 I C 2.635 178.723 176.117 -0.048 0.000 1.100 27 I CA 1.486 62.767 61.300 -0.031 0.000 1.374 27 I CB -0.182 37.798 38.000 -0.033 0.000 1.057 27 I HN 0.622 nan 8.210 nan 0.000 0.413 28 E N 0.024 120.200 120.200 -0.039 0.000 2.072 28 E HA -0.128 4.222 4.350 0.000 0.000 0.191 28 E C 2.277 178.850 176.600 -0.046 0.000 0.985 28 E CA 1.185 57.559 56.400 -0.042 0.000 0.801 28 E CB -0.206 29.477 29.700 -0.030 0.000 0.750 28 E HN 0.256 nan 8.360 nan 0.000 0.452 29 V N 1.010 120.904 119.914 -0.034 0.000 2.358 29 V HA -0.206 3.914 4.120 0.000 0.000 0.246 29 V C 2.592 178.659 176.094 -0.046 0.000 1.047 29 V CA 2.022 64.304 62.300 -0.030 0.000 1.035 29 V CB -0.570 31.245 31.823 -0.013 0.000 0.658 29 V HN 0.290 nan 8.190 nan 0.000 0.452 30 R N 0.627 121.097 120.500 -0.050 0.000 2.082 30 R HA -0.217 4.123 4.340 0.000 0.000 0.234 30 R C 2.236 178.425 176.300 -0.186 0.000 1.136 30 R CA 2.276 58.322 56.100 -0.090 0.000 0.935 30 R CB -0.490 29.776 30.300 -0.056 0.000 0.842 30 R HN 0.519 nan 8.270 nan 0.000 0.430 31 N N 0.853 119.442 118.700 -0.185 0.000 2.037 31 N HA -0.233 4.507 4.740 0.000 0.000 0.196 31 N C 1.683 177.105 175.510 -0.147 0.000 1.034 31 N CA 1.713 54.647 53.050 -0.194 0.000 0.861 31 N CB -0.553 37.851 38.487 -0.138 0.000 1.039 31 N HN 0.316 nan 8.380 nan 0.000 0.427 32 E N 1.043 121.184 120.200 -0.099 0.000 2.058 32 E HA -0.114 4.236 4.350 0.000 0.000 0.194 32 E C 1.921 178.473 176.600 -0.080 0.000 0.997 32 E CA 0.467 56.822 56.400 -0.074 0.000 0.801 32 E CB -0.676 28.996 29.700 -0.048 0.000 0.746 32 E HN 0.231 nan 8.360 nan 0.000 0.450 33 L N 0.019 121.195 121.223 -0.079 0.000 2.010 33 L HA -0.211 4.129 4.340 0.000 0.000 0.219 33 L C 2.090 178.898 176.870 -0.104 0.000 1.077 33 L CA 1.766 56.562 54.840 -0.074 0.000 0.773 33 L CB -0.885 41.141 42.059 -0.056 0.000 0.892 33 L HN 0.252 nan 8.230 nan 0.000 0.436 34 L N -0.737 120.383 121.223 -0.172 0.000 2.217 34 L HA -0.091 4.249 4.340 0.000 0.000 0.211 34 L C 2.719 179.498 176.870 -0.152 0.000 1.107 34 L CA 1.427 56.142 54.840 -0.209 0.000 0.783 34 L CB -0.963 40.871 42.059 -0.376 0.000 0.919 34 L HN 0.313 nan 8.230 nan 0.000 0.442 35 R N -0.587 119.835 120.500 -0.129 0.000 2.075 35 R HA -0.150 4.190 4.340 0.000 0.000 0.232 35 R C 2.106 178.348 176.300 -0.096 0.000 1.126 35 R CA 1.295 57.332 56.100 -0.104 0.000 0.963 35 R CB -0.146 30.105 30.300 -0.081 0.000 0.858 35 R HN 0.402 nan 8.270 nan 0.000 0.435 36 E N 0.054 120.205 120.200 -0.081 0.000 2.058 36 E HA -0.214 4.136 4.350 0.000 0.000 0.194 36 E C 2.034 178.587 176.600 -0.079 0.000 0.997 36 E CA 1.712 58.071 56.400 -0.069 0.000 0.801 36 E CB -0.176 29.493 29.700 -0.052 0.000 0.746 36 E HN 0.201 nan 8.360 nan 0.000 0.450 37 V N 0.225 120.091 119.914 -0.080 0.000 2.343 37 V HA -0.139 3.981 4.120 0.000 0.000 0.247 37 V C 2.021 178.038 176.094 -0.128 0.000 1.051 37 V CA 2.404 64.655 62.300 -0.082 0.000 1.036 37 V CB -0.883 30.910 31.823 -0.050 0.000 0.654 37 V HN 0.336 nan 8.190 nan 0.000 0.451 38 G N 0.390 109.103 108.800 -0.146 0.000 2.476 38 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 38 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 38 G C 1.765 176.510 174.900 -0.257 0.000 1.164 38 G CA 1.109 46.079 45.100 -0.217 0.000 0.768 38 G HN 0.659 nan 8.290 nan 0.000 0.560 39 R N 0.507 120.899 120.500 -0.180 0.000 2.148 39 R HA 0.085 4.426 4.340 0.000 0.000 0.223 39 R C 2.622 178.838 176.300 -0.139 0.000 1.088 39 R CA 1.393 57.398 56.100 -0.159 0.000 0.985 39 R CB -0.685 29.556 30.300 -0.098 0.000 0.880 39 R HN 0.273 nan 8.270 nan 0.000 0.451 40 G N 1.156 109.884 108.800 -0.121 0.000 2.418 40 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 40 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 40 G C 1.436 176.261 174.900 -0.124 0.000 1.158 40 G CA 0.763 45.803 45.100 -0.099 0.000 0.771 40 G HN 0.248 nan 8.290 nan 0.000 0.545 41 M N 0.788 120.274 119.600 -0.189 0.000 2.149 41 M HA -0.011 4.469 4.480 0.000 0.000 0.261 41 M C 2.739 178.907 176.300 -0.221 0.000 1.064 41 M CA 1.404 56.562 55.300 -0.236 0.000 1.102 41 M CB -0.257 32.117 32.600 -0.378 0.000 1.369 41 M HN 0.293 nan 8.290 nan 0.000 0.408 42 G N -0.689 107.942 108.800 -0.282 0.000 2.471 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 42 G C 1.482 176.384 174.900 0.004 0.000 1.125 42 G CA 1.361 46.344 45.100 -0.195 0.000 0.775 42 G HN 0.558 nan 8.290 nan 0.000 0.548 43 T N -1.696 112.839 114.554 -0.031 0.000 3.055 43 T HA 0.097 4.447 4.350 0.000 0.000 0.265 43 T C 2.152 176.858 174.700 0.009 0.000 1.111 43 T CA 0.380 62.481 62.100 0.001 0.000 1.118 43 T CB 0.013 68.873 68.868 -0.015 0.000 0.909 43 T HN 0.228 nan 8.240 nan 0.000 0.501 44 R N 1.256 121.755 120.500 -0.002 0.000 2.206 44 R HA 0.412 4.752 4.340 0.000 0.000 0.198 44 R C 1.092 177.412 176.300 0.032 0.000 0.986 44 R CA 0.306 56.407 56.100 0.002 0.000 1.029 44 R CB -0.021 30.263 30.300 -0.026 0.000 0.966 44 R HN 0.611 nan 8.270 nan 0.000 0.487 45 I N -1.838 118.785 120.570 0.089 0.000 2.533 45 I HA 0.589 4.759 4.170 0.000 0.000 0.290 45 I C -1.035 175.239 176.117 0.261 0.000 1.056 45 I CA -1.066 60.318 61.300 0.141 0.000 1.057 45 I CB 2.151 40.234 38.000 0.138 0.000 1.240 45 I HN -0.238 nan 8.210 nan 0.000 0.423 46 M N 6.752 126.397 119.600 0.075 0.000 2.550 46 M HA 0.607 5.087 4.480 0.000 0.000 0.292 46 M C -2.606 173.572 176.300 -0.203 0.000 1.221 46 M CA -1.399 53.885 55.300 -0.026 0.000 0.873 46 M CB 2.914 35.531 32.600 0.028 0.000 1.727 46 M HN 0.497 nan 8.290 nan 0.000 0.459 47 P HA 0.450 nan 4.420 nan 0.000 0.276 47 P C -2.850 174.372 177.300 -0.130 0.000 1.261 47 P CA -0.982 61.958 63.100 -0.268 0.000 0.800 47 P CB -0.417 31.087 31.700 -0.327 0.000 1.066 48 P HA 0.376 nan 4.420 nan 0.000 0.293 48 P C -2.606 174.666 177.300 -0.048 0.000 1.304 48 P CA -2.045 61.019 63.100 -0.060 0.000 0.767 48 P CB -1.297 30.371 31.700 -0.054 0.000 1.247 49 P HA 0.212 nan 4.420 nan 0.000 0.286 49 P C -0.538 176.746 177.300 -0.026 0.000 1.321 49 P CA -0.167 62.919 63.100 -0.024 0.000 0.790 49 P CB -0.160 31.528 31.700 -0.021 0.000 0.897 50 C N 3.307 122.595 119.300 -0.020 0.000 2.466 50 C HA 0.167 4.627 4.460 0.000 0.000 0.379 50 C C 2.132 177.110 174.990 -0.020 0.000 1.251 50 C CA -0.059 58.949 59.018 -0.017 0.000 2.263 50 C CB 0.234 27.971 27.740 -0.004 0.000 2.511 50 C HN 0.608 nan 8.230 nan 0.000 0.573 51 Q N 0.345 120.131 119.800 -0.023 0.000 2.398 51 Q HA 0.058 4.399 4.340 0.000 0.000 0.204 51 Q C 0.654 176.634 176.000 -0.032 0.000 0.932 51 Q CA 0.794 56.577 55.803 -0.033 0.000 0.916 51 Q CB 0.232 28.952 28.738 -0.029 0.000 1.024 51 Q HN 0.965 nan 8.270 nan 0.000 0.504 52 T N -4.981 109.570 114.554 -0.006 0.000 2.889 52 T HA 0.277 4.627 4.350 0.000 0.000 0.315 52 T C 0.805 175.540 174.700 0.058 0.000 1.291 52 T CA -0.811 61.297 62.100 0.014 0.000 1.028 52 T CB 1.319 70.194 68.868 0.010 0.000 1.235 52 T HN -0.222 nan 8.240 nan 0.000 0.491 53 V N 1.211 121.188 119.914 0.103 0.000 2.278 53 V HA -0.204 3.916 4.120 0.000 0.000 0.251 53 V C 2.589 178.721 176.094 0.065 0.000 1.062 53 V CA 2.751 65.130 62.300 0.131 0.000 1.038 53 V CB -0.944 30.963 31.823 0.140 0.000 0.646 53 V HN 1.130 nan 8.190 nan 0.000 0.447 54 D N -0.045 120.380 120.400 0.043 0.000 2.116 54 D HA -0.226 4.414 4.640 0.000 0.000 0.193 54 D C 2.142 178.448 176.300 0.011 0.000 0.998 54 D CA 1.793 55.806 54.000 0.021 0.000 0.836 54 D CB -0.169 40.641 40.800 0.016 0.000 0.951 54 D HN 0.424 nan 8.370 nan 0.000 0.449 55 K N -0.688 119.718 120.400 0.010 0.000 2.097 55 K HA -0.071 4.249 4.320 0.000 0.000 0.205 55 K C 2.022 178.615 176.600 -0.012 0.000 1.050 55 K CA 0.694 56.979 56.287 -0.005 0.000 0.938 55 K CB -0.246 32.249 32.500 -0.008 0.000 0.718 55 K HN 0.125 nan 8.250 nan 0.000 0.442 56 L N 1.955 123.184 121.223 0.010 0.000 2.012 56 L HA -0.264 4.076 4.340 0.000 0.000 0.210 56 L C 2.443 179.302 176.870 -0.017 0.000 1.073 56 L CA 1.812 56.655 54.840 0.004 0.000 0.748 56 L CB -0.631 41.469 42.059 0.069 0.000 0.891 56 L HN 0.244 nan 8.230 nan 0.000 0.431 57 Q N -0.641 119.162 119.800 0.005 0.000 2.061 57 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 57 Q C 2.306 178.294 176.000 -0.018 0.000 0.984 57 Q CA 2.506 58.311 55.803 0.003 0.000 0.846 57 Q CB -0.260 28.482 28.738 0.007 0.000 0.902 57 Q HN 0.653 nan 8.270 nan 0.000 0.421 58 I N 0.751 121.305 120.570 -0.025 0.000 2.226 58 I HA -0.255 3.915 4.170 0.000 0.000 0.245 58 I C 2.247 178.325 176.117 -0.065 0.000 1.100 58 I CA 1.029 62.308 61.300 -0.035 0.000 1.374 58 I CB -0.200 37.783 38.000 -0.028 0.000 1.057 58 I HN 0.228 nan 8.210 nan 0.000 0.413 59 E N 0.259 120.405 120.200 -0.090 0.000 2.150 59 E HA -0.151 4.199 4.350 0.000 0.000 0.193 59 E C 2.179 178.632 176.600 -0.245 0.000 0.985 59 E CA 1.018 57.329 56.400 -0.148 0.000 0.814 59 E CB -0.143 29.464 29.700 -0.154 0.000 0.752 59 E HN 0.303 nan 8.360 nan 0.000 0.466 60 L N 1.785 122.862 121.223 -0.243 0.000 2.044 60 L HA -0.092 4.248 4.340 0.000 0.000 0.205 60 L C 1.898 178.670 176.870 -0.163 0.000 1.075 60 L CA 1.299 55.930 54.840 -0.348 0.000 0.747 60 L CB -1.081 40.911 42.059 -0.111 0.000 0.903 60 L HN 0.088 nan 8.230 nan 0.000 0.435 61 N N -0.126 118.545 118.700 -0.049 0.000 2.149 61 N HA -0.182 4.558 4.740 0.000 0.000 0.188 61 N C 1.784 177.283 175.510 -0.018 0.000 1.019 61 N CA 1.510 54.558 53.050 -0.003 0.000 0.857 61 N CB -0.069 38.418 38.487 -0.000 0.000 0.997 61 N HN 0.363 nan 8.380 nan 0.000 0.426 62 A N 1.058 123.843 122.820 -0.059 0.000 1.933 62 A HA -0.099 4.221 4.320 0.000 0.000 0.218 62 A C 2.177 179.731 177.584 -0.049 0.000 1.175 62 A CA 0.952 52.959 52.037 -0.050 0.000 0.628 62 A CB -0.426 18.533 19.000 -0.068 0.000 0.814 62 A HN 0.098 nan 8.150 nan 0.000 0.444 63 L N -0.901 120.253 121.223 -0.115 0.000 2.027 63 L HA -0.067 4.274 4.340 0.000 0.000 0.206 63 L C 2.351 179.266 176.870 0.074 0.000 1.074 63 L CA 1.254 56.044 54.840 -0.084 0.000 0.745 63 L CB -1.276 40.578 42.059 -0.341 0.000 0.898 63 L HN 0.243 nan 8.230 nan 0.000 0.433 64 L N -0.113 121.190 121.223 0.134 0.000 2.051 64 L HA -0.216 4.124 4.340 0.000 0.000 0.214 64 L C 2.663 179.631 176.870 0.164 0.000 1.076 64 L CA 2.107 57.077 54.840 0.216 0.000 0.758 64 L CB -1.663 40.533 42.059 0.228 0.000 0.890 64 L HN 0.298 nan 8.230 nan 0.000 0.433 65 A N -1.387 121.493 122.820 0.100 0.000 2.024 65 A HA -0.200 4.120 4.320 0.000 0.000 0.220 65 A C 2.247 179.884 177.584 0.088 0.000 1.164 65 A CA 1.497 53.585 52.037 0.085 0.000 0.643 65 A CB -0.680 18.349 19.000 0.048 0.000 0.806 65 A HN 0.356 nan 8.150 nan 0.000 0.451 66 L N -0.135 121.132 121.223 0.073 0.000 2.141 66 L HA 0.010 4.350 4.340 0.000 0.000 0.209 66 L C 1.757 178.677 176.870 0.083 0.000 1.094 66 L CA 1.916 56.792 54.840 0.060 0.000 0.763 66 L CB -0.232 41.848 42.059 0.036 0.000 0.908 66 L HN 0.629 nan 8.230 nan 0.000 0.437 67 I N -5.488 115.150 120.570 0.113 0.000 4.147 67 I HA 0.496 4.666 4.170 0.000 0.000 0.329 67 I C 1.231 177.546 176.117 0.331 0.000 1.424 67 I CA 0.224 61.617 61.300 0.155 0.000 1.127 67 I CB -0.243 37.754 38.000 -0.004 0.000 1.128 67 I HN 0.109 nan 8.210 nan 0.000 0.417 68 G N 1.402 110.366 108.800 0.273 0.000 2.321 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 68 G C -0.075 175.067 174.900 0.403 0.000 1.018 68 G CA 0.520 45.788 45.100 0.281 0.000 0.855 68 G HN 0.653 nan 8.290 nan 0.000 0.507 69 W N 0.500 121.879 121.300 0.133 0.000 3.438 69 W HA 0.480 5.140 4.660 0.000 0.000 0.322 69 W C 1.493 178.156 176.519 0.240 0.000 1.261 69 W CA 0.574 58.029 57.345 0.183 0.000 1.788 69 W CB -0.338 29.236 29.460 0.190 0.000 1.065 69 W HN 1.168 nan 8.180 nan 0.000 0.715 70 G N 0.217 109.198 108.800 0.301 0.000 2.418 70 G HA2 0.027 3.988 3.960 0.000 0.000 0.206 70 G HA3 0.027 3.988 3.960 0.000 0.000 0.206 70 G C -0.143 174.756 174.900 -0.001 0.000 1.202 70 G CA -0.255 44.925 45.100 0.134 0.000 1.061 70 G HN 0.367 nan 8.290 nan 0.000 0.563 71 T N -3.543 110.894 114.554 -0.195 0.000 2.812 71 T HA 0.886 5.236 4.350 0.000 0.000 0.294 71 T C -0.973 173.588 174.700 -0.232 0.000 1.159 71 T CA 0.122 62.137 62.100 -0.142 0.000 1.008 71 T CB 1.803 70.639 68.868 -0.052 0.000 1.289 71 T HN 2.273 nan 8.240 nan 0.000 0.514 72 V N 0.708 120.575 119.914 -0.078 0.000 3.120 72 V HA 0.842 4.962 4.120 0.000 0.000 0.303 72 V C -1.091 174.988 176.094 -0.024 0.000 1.238 72 V CA 0.136 62.409 62.300 -0.046 0.000 1.008 72 V CB 2.339 34.222 31.823 0.101 0.000 1.064 72 V HN 1.617 nan 8.190 nan 0.000 0.434 73 T N 3.681 118.206 114.554 -0.048 0.000 2.893 73 T HA 0.826 5.176 4.350 0.000 0.000 0.291 73 T C -1.659 172.996 174.700 -0.075 0.000 1.028 73 T CA -0.702 61.371 62.100 -0.045 0.000 0.995 73 T CB 1.634 70.477 68.868 -0.042 0.000 1.051 73 T HN 0.515 nan 8.240 nan 0.000 0.470 74 L N 2.098 123.289 121.223 -0.054 0.000 2.381 74 L HA 0.630 4.970 4.340 0.000 0.000 0.274 74 L C -0.091 176.755 176.870 -0.040 0.000 0.988 74 L CA -0.667 54.131 54.840 -0.070 0.000 0.824 74 L CB 1.460 43.490 42.059 -0.048 0.000 1.263 74 L HN 0.951 nan 8.230 nan 0.000 0.410 75 E N 2.875 123.046 120.200 -0.047 0.000 2.218 75 E HA 0.373 4.723 4.350 0.000 0.000 0.263 75 E C -1.381 175.232 176.600 0.022 0.000 0.879 75 E CA -0.926 55.469 56.400 -0.008 0.000 0.762 75 E CB 1.948 31.639 29.700 -0.016 0.000 1.166 75 E HN 0.419 nan 8.360 nan 0.000 0.415 76 L N 5.627 126.887 121.223 0.061 0.000 2.369 76 L HA 0.220 4.560 4.340 0.000 0.000 0.279 76 L C -1.257 175.670 176.870 0.095 0.000 1.108 76 L CA -0.147 54.757 54.840 0.107 0.000 0.852 76 L CB 0.578 42.717 42.059 0.134 0.000 1.169 76 L HN 0.570 nan 8.230 nan 0.000 0.452 77 L N 5.178 126.468 121.223 0.113 0.000 2.264 77 L HA 0.371 4.711 4.340 0.000 0.000 0.287 77 L C 0.271 177.201 176.870 0.101 0.000 1.039 77 L CA 0.231 55.133 54.840 0.104 0.000 0.829 77 L CB 0.805 42.942 42.059 0.129 0.000 1.211 77 L HN 0.797 nan 8.230 nan 0.000 0.427 78 S N 2.005 117.754 115.700 0.080 0.000 2.217 78 S HA 0.277 4.747 4.470 0.000 0.000 0.168 78 S C 0.533 175.164 174.600 0.052 0.000 1.526 78 S CA -0.520 57.723 58.200 0.071 0.000 1.150 78 S CB 0.279 63.522 63.200 0.073 0.000 1.158 78 S HN 0.641 nan 8.310 nan 0.000 0.473 79 E N 1.506 121.735 120.200 0.048 0.000 2.372 79 E HA 0.053 4.403 4.350 0.000 0.000 0.201 79 E C -0.015 176.606 176.600 0.034 0.000 0.938 79 E CA 0.360 56.781 56.400 0.035 0.000 0.944 79 E CB 0.334 30.051 29.700 0.028 0.000 0.937 79 E HN 0.690 nan 8.360 nan 0.000 0.495 80 D N -0.366 120.061 120.400 0.045 0.000 2.560 80 D HA 0.111 4.751 4.640 0.000 0.000 0.277 80 D C 0.295 176.637 176.300 0.070 0.000 1.194 80 D CA -0.182 53.844 54.000 0.042 0.000 1.092 80 D CB 1.285 42.108 40.800 0.039 0.000 1.169 80 D HN -0.136 nan 8.370 nan 0.000 0.607 81 Q N -0.634 119.216 119.800 0.082 0.000 2.140 81 Q HA 0.219 4.559 4.340 0.000 0.000 0.227 81 Q C -0.394 175.735 176.000 0.214 0.000 0.798 81 Q CA -0.204 55.687 55.803 0.147 0.000 0.987 81 Q CB 0.146 28.976 28.738 0.153 0.000 1.161 81 Q HN 0.399 nan 8.270 nan 0.000 0.480 82 S N -0.420 115.366 115.700 0.143 0.000 2.589 82 S HA 0.334 4.804 4.470 0.000 0.000 0.265 82 S C -0.078 174.648 174.600 0.210 0.000 1.342 82 S CA -0.643 57.656 58.200 0.164 0.000 1.005 82 S CB 0.827 64.115 63.200 0.146 0.000 0.909 82 S HN 0.293 nan 8.310 nan 0.000 0.555 83 L N 1.274 122.607 121.223 0.183 0.000 2.325 83 L HA 0.527 4.867 4.340 0.000 0.000 0.281 83 L C -0.023 176.815 176.870 -0.053 0.000 1.004 83 L CA -0.578 54.292 54.840 0.051 0.000 0.823 83 L CB 1.542 43.554 42.059 -0.078 0.000 1.236 83 L HN 0.854 nan 8.230 nan 0.000 0.415 84 R N 5.909 126.320 120.500 -0.147 0.000 2.202 84 R HA 0.506 4.846 4.340 0.000 0.000 0.334 84 R C -1.097 174.989 176.300 -0.356 0.000 1.036 84 R CA -0.353 55.482 56.100 -0.441 0.000 0.878 84 R CB 0.331 30.396 30.300 -0.393 0.000 1.067 84 R HN 0.697 nan 8.270 nan 0.000 0.457 85 I N 5.323 125.650 120.570 -0.405 0.000 2.312 85 I HA 0.217 4.387 4.170 0.000 0.000 0.290 85 I C -0.462 175.474 176.117 -0.302 0.000 1.008 85 I CA -0.913 60.175 61.300 -0.353 0.000 1.226 85 I CB 1.781 39.500 38.000 -0.468 0.000 1.371 85 I HN 0.269 nan 8.210 nan 0.000 0.468 86 V N 6.008 125.797 119.914 -0.209 0.000 2.357 86 V HA 0.247 4.367 4.120 0.000 0.000 0.284 86 V C -0.453 175.617 176.094 -0.040 0.000 1.018 86 V CA -0.574 61.656 62.300 -0.117 0.000 0.841 86 V CB 1.287 33.056 31.823 -0.090 0.000 0.991 86 V HN 0.658 nan 8.190 nan 0.000 0.437 87 H N 3.775 122.800 119.070 -0.075 0.000 2.481 87 H HA 0.546 5.102 4.556 0.000 0.000 0.333 87 H C -0.305 175.053 175.328 0.050 0.000 1.066 87 H CA -0.480 55.581 56.048 0.023 0.000 1.209 87 H CB 1.194 31.012 29.762 0.093 0.000 1.445 87 H HN 0.689 nan 8.280 nan 0.000 0.488 88 E N 3.548 123.736 120.200 -0.020 0.000 2.214 88 E HA 0.156 4.506 4.350 0.000 0.000 0.274 88 E C -0.247 176.455 176.600 0.170 0.000 0.977 88 E CA -0.997 55.461 56.400 0.097 0.000 0.827 88 E CB 1.008 30.719 29.700 0.020 0.000 1.130 88 E HN 0.743 nan 8.360 nan 0.000 0.394 89 N N 1.367 120.175 118.700 0.180 0.000 2.738 89 N HA -0.201 4.540 4.740 0.000 0.000 0.249 89 N C -0.581 175.059 175.510 0.217 0.000 1.047 89 N CA 0.293 53.431 53.050 0.146 0.000 0.707 89 N CB -1.255 37.287 38.487 0.092 0.000 0.937 89 N HN 0.429 nan 8.380 nan 0.000 0.545 90 L N 1.072 122.429 121.223 0.222 0.000 2.628 90 L HA 0.146 4.486 4.340 0.000 0.000 0.274 90 L C -1.708 175.108 176.870 -0.092 0.000 1.209 90 L CA -0.220 54.638 54.840 0.029 0.000 0.930 90 L CB 0.172 42.183 42.059 -0.080 0.000 1.183 90 L HN 0.010 nan 8.230 nan 0.000 0.492 91 P HA -0.057 nan 4.420 nan 0.000 0.263 91 P C -1.342 175.833 177.300 -0.208 0.000 1.175 91 P CA 0.280 63.188 63.100 -0.320 0.000 0.761 91 P CB 0.355 31.640 31.700 -0.691 0.000 0.794 92 Q N 2.326 122.059 119.800 -0.112 0.000 2.257 92 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 92 Q C -0.758 175.214 176.000 -0.046 0.000 0.920 92 Q CA -0.739 55.032 55.803 -0.054 0.000 0.927 92 Q CB 0.941 29.666 28.738 -0.023 0.000 1.229 92 Q HN 0.320 nan 8.270 nan 0.000 0.433 93 V N 1.426 121.325 119.914 -0.026 0.000 2.384 93 V HA 0.736 4.857 4.120 0.000 0.000 0.257 93 V C 0.213 176.279 176.094 -0.047 0.000 0.969 93 V CA 0.188 62.463 62.300 -0.041 0.000 0.910 93 V CB -0.058 31.730 31.823 -0.058 0.000 1.150 93 V HN 1.001 nan 8.190 nan 0.000 0.481 94 G N 3.680 112.471 108.800 -0.016 0.000 2.632 94 G HA2 -0.157 3.803 3.960 0.000 0.000 0.224 94 G HA3 -0.157 3.803 3.960 0.000 0.000 0.224 94 G C 0.590 175.516 174.900 0.045 0.000 1.341 94 G CA 0.321 45.431 45.100 0.016 0.000 0.880 94 G HN 1.882 nan 8.290 nan 0.000 0.566 95 S N -0.188 115.574 115.700 0.103 0.000 2.556 95 S HA 0.633 5.104 4.470 0.000 0.000 0.216 95 S C 1.246 175.860 174.600 0.023 0.000 0.970 95 S CA 1.343 59.594 58.200 0.084 0.000 0.912 95 S CB 0.292 63.576 63.200 0.140 0.000 0.790 95 S HN 2.198 nan 8.310 nan 0.000 0.504 96 A N 1.193 124.005 122.820 -0.014 0.000 2.425 96 A HA 0.653 4.973 4.320 0.000 0.000 0.242 96 A C 1.058 178.717 177.584 0.124 0.000 1.077 96 A CA 0.282 52.290 52.037 -0.048 0.000 0.781 96 A CB -0.729 18.155 19.000 -0.194 0.000 1.020 96 A HN 1.681 nan 8.150 nan 0.000 0.494 97 G N 0.408 109.301 108.800 0.155 0.000 2.612 97 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 97 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 97 G C -0.996 173.933 174.900 0.048 0.000 1.274 97 G CA -0.231 44.958 45.100 0.148 0.000 0.849 97 G HN 1.265 nan 8.290 nan 0.000 0.595 98 E N 0.694 120.906 120.200 0.020 0.000 2.235 98 E HA 0.512 4.862 4.350 0.000 0.000 0.252 98 E C -2.598 174.003 176.600 0.002 0.000 0.886 98 E CA -1.872 54.530 56.400 0.003 0.000 0.767 98 E CB 1.841 31.535 29.700 -0.010 0.000 1.205 98 E HN 0.436 nan 8.360 nan 0.000 0.421 99 P HA 0.135 nan 4.420 nan 0.000 0.274 99 P C -0.189 177.123 177.300 0.020 0.000 1.256 99 P CA -0.485 62.621 63.100 0.010 0.000 0.795 99 P CB 0.534 32.240 31.700 0.011 0.000 1.038 100 S N -0.540 115.171 115.700 0.018 0.000 2.562 100 S HA 0.410 4.881 4.470 0.000 0.000 0.281 100 S C 1.344 175.964 174.600 0.035 0.000 1.333 100 S CA 0.679 58.895 58.200 0.025 0.000 1.052 100 S CB 0.018 63.228 63.200 0.017 0.000 0.884 100 S HN 0.958 nan 8.310 nan 0.000 0.506 101 G N 1.566 110.395 108.800 0.048 0.000 2.195 101 G HA2 -0.221 3.739 3.960 0.000 0.000 0.224 101 G HA3 -0.221 3.739 3.960 0.000 0.000 0.224 101 G C 0.498 175.430 174.900 0.053 0.000 0.990 101 G CA 0.230 45.355 45.100 0.042 0.000 0.639 101 G HN 0.678 nan 8.290 nan 0.000 0.514 102 T N -0.724 113.876 114.554 0.076 0.000 3.182 102 T HA 0.219 4.569 4.350 0.000 0.000 0.277 102 T C 1.247 176.004 174.700 0.095 0.000 1.013 102 T CA 0.527 62.661 62.100 0.057 0.000 0.900 102 T CB -0.141 68.745 68.868 0.030 0.000 1.098 102 T HN 0.436 nan 8.240 nan 0.000 0.543 103 W N 1.087 122.353 121.300 -0.056 0.000 2.325 103 W HA -0.113 4.547 4.660 0.000 0.000 0.299 103 W C 1.089 177.580 176.519 -0.047 0.000 1.215 103 W CA 0.865 58.179 57.345 -0.052 0.000 1.244 103 W CB -0.044 29.386 29.460 -0.050 0.000 1.140 103 W HN 0.183 nan 8.180 nan 0.000 0.523 104 L N 0.725 122.010 121.223 0.102 0.000 2.599 104 L HA 0.145 4.485 4.340 0.000 0.000 0.230 104 L C 2.410 179.240 176.870 -0.066 0.000 1.141 104 L CA 1.233 56.071 54.840 -0.004 0.000 0.877 104 L CB -1.744 40.307 42.059 -0.014 0.000 1.009 104 L HN 0.113 nan 8.230 nan 0.000 0.447 105 A N 0.936 123.707 122.820 -0.082 0.000 1.892 105 A HA -0.140 4.180 4.320 0.000 0.000 0.218 105 A C -0.086 177.451 177.584 -0.078 0.000 1.188 105 A CA 1.659 53.652 52.037 -0.073 0.000 0.631 105 A CB -1.716 17.249 19.000 -0.059 0.000 0.822 105 A HN 0.325 nan 8.150 nan 0.000 0.447 106 P HA -0.088 nan 4.420 nan 0.000 0.221 106 P C 1.478 178.715 177.300 -0.105 0.000 1.145 106 P CA 1.092 64.117 63.100 -0.125 0.000 0.795 106 P CB -0.156 31.428 31.700 -0.193 0.000 0.775 107 V N -0.753 119.107 119.914 -0.090 0.000 2.343 107 V HA -0.217 3.903 4.120 0.000 0.000 0.247 107 V C 2.329 178.375 176.094 -0.080 0.000 1.051 107 V CA 1.465 63.729 62.300 -0.059 0.000 1.036 107 V CB -1.211 30.660 31.823 0.080 0.000 0.654 107 V HN 0.042 nan 8.190 nan 0.000 0.451 108 L N 0.232 121.448 121.223 -0.011 0.000 2.043 108 L HA -0.205 4.135 4.340 0.000 0.000 0.212 108 L C 2.508 179.421 176.870 0.071 0.000 1.075 108 L CA 1.818 56.671 54.840 0.022 0.000 0.752 108 L CB -1.180 40.929 42.059 0.083 0.000 0.891 108 L HN 0.450 nan 8.230 nan 0.000 0.432 109 E N -1.331 118.886 120.200 0.029 0.000 2.110 109 E HA -0.162 4.189 4.350 0.000 0.000 0.193 109 E C 2.122 178.721 176.600 -0.002 0.000 0.988 109 E CA 0.991 57.414 56.400 0.038 0.000 0.804 109 E CB -0.322 29.376 29.700 -0.003 0.000 0.745 109 E HN 0.603 nan 8.360 nan 0.000 0.458 110 G N 1.065 109.820 108.800 -0.075 0.000 2.426 110 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 110 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 110 G C 1.520 176.303 174.900 -0.195 0.000 1.156 110 G CA 0.109 45.142 45.100 -0.112 0.000 0.802 110 G HN 0.096 nan 8.290 nan 0.000 0.534 111 L N -0.282 120.743 121.223 -0.330 0.000 1.988 111 L HA 0.108 4.448 4.340 0.000 0.000 0.207 111 L C 2.598 179.080 176.870 -0.648 0.000 1.071 111 L CA 1.555 55.977 54.840 -0.697 0.000 0.744 111 L CB -0.865 40.606 42.059 -0.979 0.000 0.893 111 L HN 0.260 nan 8.230 nan 0.000 0.433 112 Y N 0.423 120.581 120.300 -0.237 0.000 2.193 112 Y HA -0.189 4.361 4.550 0.000 0.000 0.285 112 Y C 2.503 178.426 175.900 0.037 0.000 1.166 112 Y CA 1.534 59.648 58.100 0.022 0.000 1.181 112 Y CB -1.429 37.065 38.460 0.056 0.000 0.976 112 Y HN 0.315 nan 8.280 nan 0.000 0.520 113 G N -0.366 108.496 108.800 0.104 0.000 2.514 113 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 113 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 113 G C 1.752 176.699 174.900 0.078 0.000 1.198 113 G CA 1.422 46.569 45.100 0.079 0.000 0.780 113 G HN 0.260 nan 8.290 nan 0.000 0.565 114 R N -0.638 119.870 120.500 0.014 0.000 2.066 114 R HA -0.055 4.285 4.340 0.000 0.000 0.232 114 R C 2.267 178.672 176.300 0.175 0.000 1.131 114 R CA 1.426 57.551 56.100 0.042 0.000 0.955 114 R CB -0.762 29.508 30.300 -0.050 0.000 0.851 114 R HN 0.462 nan 8.270 nan 0.000 0.432 115 W N -0.262 121.027 121.300 -0.019 0.000 2.358 115 W HA -0.067 4.593 4.660 0.000 0.000 0.303 115 W C 2.114 178.649 176.519 0.028 0.000 1.208 115 W CA 0.927 58.262 57.345 -0.016 0.000 1.274 115 W CB -0.821 28.603 29.460 -0.061 0.000 1.138 115 W HN -0.012 nan 8.180 nan 0.000 0.515 116 V N 0.102 120.183 119.914 0.279 0.000 2.488 116 V HA -0.198 3.922 4.120 0.000 0.000 0.246 116 V C 2.313 178.499 176.094 0.153 0.000 1.046 116 V CA 2.319 64.708 62.300 0.148 0.000 1.053 116 V CB -1.234 30.587 31.823 -0.003 0.000 0.679 116 V HN 0.260 nan 8.190 nan 0.000 0.458 117 T N -1.744 112.896 114.554 0.144 0.000 3.113 117 T HA -0.083 4.267 4.350 0.000 0.000 0.256 117 T C 1.919 176.689 174.700 0.116 0.000 1.131 117 T CA 1.036 63.218 62.100 0.136 0.000 1.074 117 T CB -0.238 68.704 68.868 0.124 0.000 0.944 117 T HN 0.555 nan 8.240 nan 0.000 0.516 118 S N 0.179 115.950 115.700 0.118 0.000 2.423 118 S HA -0.034 4.436 4.470 0.000 0.000 0.231 118 S C 1.212 175.855 174.600 0.073 0.000 1.014 118 S CA 0.144 58.397 58.200 0.088 0.000 0.965 118 S CB -0.432 62.825 63.200 0.094 0.000 0.785 118 S HN 0.422 nan 8.310 nan 0.000 0.495 119 Q N 1.598 121.463 119.800 0.110 0.000 2.544 119 Q HA 0.633 4.973 4.340 0.000 0.000 0.194 119 Q C 0.217 176.227 176.000 0.016 0.000 1.104 119 Q CA 0.371 56.233 55.803 0.098 0.000 1.131 119 Q CB -0.114 28.768 28.738 0.239 0.000 1.210 119 Q HN 0.546 nan 8.270 nan 0.000 0.639 120 A N 0.511 123.286 122.820 -0.075 0.000 2.602 120 A HA 0.012 4.332 4.320 0.000 0.000 0.257 120 A C 1.475 178.949 177.584 -0.184 0.000 0.973 120 A CA 0.877 52.812 52.037 -0.170 0.000 0.862 120 A CB -0.986 17.843 19.000 -0.285 0.000 0.855 120 A HN 0.856 nan 8.150 nan 0.000 0.492 121 G N 2.685 111.419 108.800 -0.109 0.000 3.048 121 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 121 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 121 G C 1.647 176.484 174.900 -0.104 0.000 1.072 121 G CA 1.986 47.039 45.100 -0.077 0.000 0.721 121 G HN 1.761 nan 8.290 nan 0.000 0.661 122 A N 0.472 123.164 122.820 -0.213 0.000 1.869 122 A HA -0.021 4.299 4.320 0.000 0.000 0.218 122 A C 2.142 179.563 177.584 -0.272 0.000 1.203 122 A CA 2.065 53.927 52.037 -0.291 0.000 0.638 122 A CB -0.636 18.037 19.000 -0.544 0.000 0.831 122 A HN 0.334 nan 8.150 nan 0.000 0.450 123 F N 0.169 119.933 119.950 -0.311 0.000 2.293 123 F HA 0.110 4.637 4.527 0.000 0.000 0.297 123 F C 2.625 178.250 175.800 -0.291 0.000 1.089 123 F CA 0.072 57.718 58.000 -0.589 0.000 1.377 123 F CB -1.427 37.320 39.000 -0.421 0.000 1.051 123 F HN 0.265 nan 8.300 nan 0.000 0.511 124 G N -0.701 108.139 108.800 0.066 0.000 2.631 124 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 124 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 124 G C 1.077 176.062 174.900 0.141 0.000 1.095 124 G CA 1.297 46.453 45.100 0.094 0.000 0.727 124 G HN 0.247 nan 8.290 nan 0.000 0.587 125 D N -1.794 118.739 120.400 0.222 0.000 2.363 125 D HA 0.185 4.825 4.640 0.000 0.000 0.214 125 D C -0.430 176.109 176.300 0.398 0.000 1.093 125 D CA -0.440 53.730 54.000 0.283 0.000 0.837 125 D CB 0.164 41.130 40.800 0.278 0.000 0.948 125 D HN 0.164 nan 8.370 nan 0.000 0.507 126 Y N -0.030 120.323 120.300 0.088 0.000 2.387 126 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 126 Y C 0.430 176.358 175.900 0.046 0.000 1.133 126 Y CA -1.739 56.404 58.100 0.072 0.000 1.152 126 Y CB 1.324 39.831 38.460 0.078 0.000 1.215 126 Y HN -0.299 nan 8.280 nan 0.000 0.466 127 V N 0.889 120.859 119.914 0.094 0.000 2.581 127 V HA 0.700 4.820 4.120 0.000 0.000 0.303 127 V C -0.476 175.653 176.094 0.058 0.000 1.041 127 V CA -1.145 61.191 62.300 0.059 0.000 0.907 127 V CB 1.248 33.078 31.823 0.011 0.000 0.994 127 V HN 0.418 nan 8.190 nan 0.000 0.442 128 V N 3.807 123.759 119.914 0.062 0.000 2.465 128 V HA 0.634 4.754 4.120 0.000 0.000 0.279 128 V C 0.628 176.746 176.094 0.041 0.000 1.045 128 V CA 0.347 62.683 62.300 0.060 0.000 0.938 128 V CB 1.321 33.184 31.823 0.066 0.000 0.986 128 V HN 1.222 nan 8.190 nan 0.000 0.467 129 T N 2.269 116.855 114.554 0.054 0.000 2.893 129 T HA 0.629 4.979 4.350 0.000 0.000 0.293 129 T C -0.591 174.151 174.700 0.070 0.000 1.027 129 T CA -0.975 61.152 62.100 0.045 0.000 0.988 129 T CB 1.750 70.635 68.868 0.028 0.000 1.043 129 T HN 0.693 nan 8.240 nan 0.000 0.461 130 R N 1.736 122.263 120.500 0.045 0.000 2.254 130 R HA 0.378 4.718 4.340 0.000 0.000 0.318 130 R C -0.761 175.582 176.300 0.072 0.000 1.031 130 R CA -0.394 55.737 56.100 0.051 0.000 0.905 130 R CB 0.385 30.694 30.300 0.015 0.000 1.050 130 R HN 0.759 nan 8.270 nan 0.000 0.456 131 D N 3.421 123.898 120.400 0.128 0.000 2.401 131 D HA 0.031 4.672 4.640 0.000 0.000 0.254 131 D C 0.652 176.991 176.300 0.064 0.000 1.192 131 D CA 0.140 54.215 54.000 0.125 0.000 0.885 131 D CB 1.124 42.068 40.800 0.240 0.000 1.147 131 D HN 0.416 nan 8.370 nan 0.000 0.478 132 V N -0.053 119.882 119.914 0.036 0.000 3.346 132 V HA 0.221 4.341 4.120 0.000 0.000 0.309 132 V C 0.161 176.265 176.094 0.016 0.000 1.457 132 V CA -0.645 61.667 62.300 0.021 0.000 1.069 132 V CB -0.087 31.740 31.823 0.008 0.000 0.944 132 V HN 0.375 nan 8.190 nan 0.000 0.449 133 D N 2.380 122.790 120.400 0.017 0.000 2.752 133 D HA 0.033 4.673 4.640 0.000 0.000 0.225 133 D C 1.568 177.877 176.300 0.014 0.000 1.104 133 D CA 1.139 55.147 54.000 0.012 0.000 0.832 133 D CB 1.778 42.587 40.800 0.014 0.000 1.161 133 D HN 0.429 nan 8.370 nan 0.000 0.505 134 A N 4.979 127.804 122.820 0.008 0.000 1.884 134 A HA -0.285 4.035 4.320 0.000 0.000 0.219 134 A C 1.923 179.515 177.584 0.012 0.000 1.197 134 A CA 1.469 53.511 52.037 0.009 0.000 0.637 134 A CB -0.255 18.748 19.000 0.005 0.000 0.827 134 A HN 0.667 nan 8.150 nan 0.000 0.450 135 E N 0.312 120.519 120.200 0.012 0.000 2.045 135 E HA -0.239 4.111 4.350 0.000 0.000 0.212 135 E C 1.184 177.796 176.600 0.019 0.000 1.039 135 E CA 1.784 58.192 56.400 0.014 0.000 0.860 135 E CB -0.546 29.162 29.700 0.013 0.000 0.776 135 E HN 0.953 nan 8.360 nan 0.000 0.467 136 D N 0.352 120.769 120.400 0.027 0.000 2.363 136 D HA -0.013 4.627 4.640 0.000 0.000 0.214 136 D C 1.935 178.255 176.300 0.034 0.000 1.093 136 D CA -0.014 54.006 54.000 0.033 0.000 0.837 136 D CB 0.016 40.844 40.800 0.047 0.000 0.948 136 D HN 0.158 nan 8.370 nan 0.000 0.507 137 L N -1.650 119.590 121.223 0.029 0.000 2.492 137 L HA 0.206 4.546 4.340 0.000 0.000 0.223 137 L C 1.439 178.322 176.870 0.021 0.000 1.132 137 L CA 0.982 55.837 54.840 0.025 0.000 0.850 137 L CB -0.665 41.407 42.059 0.022 0.000 0.966 137 L HN -0.158 nan 8.230 nan 0.000 0.454 138 N N 0.452 119.164 118.700 0.019 0.000 2.290 138 N HA 0.030 4.770 4.740 0.000 0.000 0.179 138 N C 1.845 177.365 175.510 0.016 0.000 1.016 138 N CA 0.805 53.865 53.050 0.016 0.000 0.871 138 N CB 0.049 38.544 38.487 0.013 0.000 0.987 138 N HN 0.538 nan 8.380 nan 0.000 0.431 139 A N 1.269 124.100 122.820 0.018 0.000 2.070 139 A HA -0.029 4.291 4.320 0.000 0.000 0.220 139 A C 1.037 178.631 177.584 0.017 0.000 1.159 139 A CA 0.901 52.948 52.037 0.017 0.000 0.656 139 A CB -0.337 18.674 19.000 0.018 0.000 0.800 139 A HN 0.164 nan 8.150 nan 0.000 0.453 140 V N -4.139 115.787 119.914 0.019 0.000 2.769 140 V HA 0.623 4.743 4.120 0.000 0.000 0.312 140 V C -3.094 173.013 176.094 0.022 0.000 1.061 140 V CA -3.149 59.163 62.300 0.020 0.000 0.931 140 V CB 1.291 33.127 31.823 0.021 0.000 1.010 140 V HN 0.052 nan 8.190 nan 0.000 0.433 141 P HA 0.136 nan 4.420 nan 0.000 0.266 141 P C 0.947 178.263 177.300 0.027 0.000 1.193 141 P CA -0.173 62.941 63.100 0.024 0.000 0.770 141 P CB 0.414 32.130 31.700 0.027 0.000 0.836 142 R N 2.373 122.888 120.500 0.024 0.000 2.159 142 R HA -0.180 4.160 4.340 0.000 0.000 0.237 142 R C 0.857 177.174 176.300 0.027 0.000 1.131 142 R CA 1.353 57.467 56.100 0.023 0.000 0.982 142 R CB -0.616 29.696 30.300 0.020 0.000 0.868 142 R HN 0.376 nan 8.270 nan 0.000 0.453 143 Q N 0.903 120.723 119.800 0.033 0.000 2.444 143 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 143 Q C -0.002 176.043 176.000 0.075 0.000 0.948 143 Q CA 0.509 56.337 55.803 0.042 0.000 0.946 143 Q CB 0.555 29.317 28.738 0.040 0.000 1.027 143 Q HN 0.221 nan 8.270 nan 0.000 0.513 144 T N 2.574 117.168 114.554 0.067 0.000 2.779 144 T HA 0.247 4.597 4.350 0.000 0.000 0.296 144 T C 0.141 174.878 174.700 0.062 0.000 0.938 144 T CA 0.001 62.150 62.100 0.082 0.000 1.119 144 T CB 0.556 69.457 68.868 0.054 0.000 0.891 144 T HN -0.032 nan 8.240 nan 0.000 0.526 145 I N 4.790 125.407 120.570 0.078 0.000 2.389 145 I HA 0.424 4.594 4.170 0.000 0.000 0.288 145 I C 0.077 176.202 176.117 0.014 0.000 0.999 145 I CA -1.010 60.308 61.300 0.030 0.000 1.129 145 I CB 1.346 39.342 38.000 -0.007 0.000 1.288 145 I HN 0.572 nan 8.210 nan 0.000 0.444 146 I N 6.894 127.459 120.570 -0.008 0.000 2.321 146 I HA 0.412 4.583 4.170 0.000 0.000 0.291 146 I C -0.143 175.935 176.117 -0.064 0.000 0.998 146 I CA -0.226 61.038 61.300 -0.060 0.000 1.227 146 I CB 1.200 39.181 38.000 -0.031 0.000 1.368 146 I HN 0.419 nan 8.210 nan 0.000 0.466 147 M N 5.901 125.401 119.600 -0.167 0.000 2.535 147 M HA 0.479 4.960 4.480 0.000 0.000 0.314 147 M C -1.378 174.776 176.300 -0.243 0.000 1.153 147 M CA -0.439 54.797 55.300 -0.107 0.000 0.924 147 M CB 2.335 34.877 32.600 -0.097 0.000 1.710 147 M HN 0.269 nan 8.290 nan 0.000 0.451 148 Y N 1.273 121.546 120.300 -0.045 0.000 2.409 148 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 148 Y C -0.484 175.397 175.900 -0.032 0.000 1.033 148 Y CA -0.703 57.373 58.100 -0.040 0.000 1.094 148 Y CB 1.935 40.373 38.460 -0.036 0.000 1.210 148 Y HN 0.554 nan 8.280 nan 0.000 0.456 149 M N 4.268 123.940 119.600 0.120 0.000 2.114 149 M HA 0.463 4.944 4.480 0.000 0.000 0.332 149 M C -0.956 175.351 176.300 0.010 0.000 1.014 149 M CA -0.032 55.339 55.300 0.117 0.000 0.956 149 M CB 0.520 33.228 32.600 0.181 0.000 1.551 149 M HN 0.601 nan 8.290 nan 0.000 0.427 150 R N 1.960 122.337 120.500 -0.205 0.000 2.939 150 R HA 0.704 5.044 4.340 0.000 0.000 0.254 150 R C -1.353 174.458 176.300 -0.816 0.000 1.123 150 R CA -1.174 54.625 56.100 -0.502 0.000 1.020 150 R CB 2.068 32.234 30.300 -0.224 0.000 1.206 150 R HN 0.511 nan 8.270 nan 0.000 0.491 151 V N 2.462 121.902 119.914 -0.791 0.000 2.546 151 V HA 0.271 4.392 4.120 0.000 0.000 0.284 151 V C 0.315 176.310 176.094 -0.166 0.000 1.050 151 V CA -0.407 61.631 62.300 -0.438 0.000 0.981 151 V CB 0.875 32.567 31.823 -0.219 0.000 0.990 151 V HN 0.720 nan 8.190 nan 0.000 0.474 152 R N 5.026 125.489 120.500 -0.063 0.000 2.726 152 R HA 0.713 5.053 4.340 0.000 0.000 0.272 152 R C -0.440 175.846 176.300 -0.023 0.000 1.097 152 R CA 0.127 56.206 56.100 -0.034 0.000 1.198 152 R CB 0.830 31.126 30.300 -0.007 0.000 1.114 152 R HN 0.924 nan 8.270 nan 0.000 0.550 153 S N -0.586 115.100 115.700 -0.022 0.000 2.597 153 S HA 0.517 4.987 4.470 0.000 0.000 0.274 153 S C -1.347 173.244 174.600 -0.015 0.000 1.132 153 S CA -0.793 57.399 58.200 -0.013 0.000 0.835 153 S CB 1.433 64.626 63.200 -0.012 0.000 1.092 153 S HN 0.948 nan 8.310 nan 0.000 0.457 154 S N -0.086 115.611 115.700 -0.004 0.000 2.656 154 S HA 0.969 5.439 4.470 0.000 0.000 0.273 154 S C -0.807 173.817 174.600 0.040 0.000 1.168 154 S CA -0.710 57.491 58.200 0.002 0.000 0.817 154 S CB 1.130 64.317 63.200 -0.021 0.000 1.146 154 S HN 1.958 nan 8.310 nan 0.000 0.475 155 A N 0.271 123.138 122.820 0.078 0.000 2.380 155 A HA 0.748 5.068 4.320 0.000 0.000 0.315 155 A C 0.725 178.401 177.584 0.154 0.000 1.101 155 A CA -0.618 51.488 52.037 0.115 0.000 0.771 155 A CB 0.760 19.839 19.000 0.132 0.000 1.287 155 A HN 0.865 nan 8.150 nan 0.000 0.436 156 T N 0.567 115.216 114.554 0.157 0.000 3.007 156 T HA -0.097 4.253 4.350 0.000 0.000 0.270 156 T C 1.151 176.013 174.700 0.269 0.000 1.107 156 T CA 1.967 64.172 62.100 0.176 0.000 1.118 156 T CB -0.335 68.594 68.868 0.102 0.000 0.889 156 T HN 0.866 nan 8.240 nan 0.000 0.506 157 H N -1.035 118.081 119.070 0.077 0.000 3.058 157 H HA 0.213 4.769 4.556 0.000 0.000 0.266 157 H C 1.607 176.905 175.328 -0.050 0.000 1.135 157 H CA -0.156 55.883 56.048 -0.016 0.000 1.174 157 H CB -0.433 29.231 29.762 -0.163 0.000 1.581 157 H HN 0.220 nan 8.280 nan 0.000 0.553 158 H N 1.603 120.512 119.070 -0.268 0.000 2.387 158 H HA -0.141 4.416 4.556 0.000 0.000 0.299 158 H C 2.119 177.505 175.328 0.095 0.000 1.090 158 H CA 1.797 57.780 56.048 -0.108 0.000 1.332 158 H CB -0.226 29.519 29.762 -0.028 0.000 1.386 158 H HN 0.597 nan 8.280 nan 0.000 0.516 159 H N -0.019 119.177 119.070 0.211 0.000 2.270 159 H HA -0.150 4.407 4.556 0.000 0.000 0.299 159 H C 1.693 177.146 175.328 0.209 0.000 1.077 159 H CA 1.947 58.092 56.048 0.162 0.000 1.294 159 H CB -0.341 29.451 29.762 0.050 0.000 1.371 159 H HN 0.434 nan 8.280 nan 0.000 0.491 160 H N -0.167 118.953 119.070 0.083 0.000 2.541 160 H HA -0.072 4.484 4.556 0.000 0.000 0.289 160 H C 0.335 175.673 175.328 0.018 0.000 1.054 160 H CA 0.852 56.908 56.048 0.012 0.000 1.250 160 H CB -0.150 29.667 29.762 0.092 0.000 1.369 160 H HN 0.358 nan 8.280 nan 0.000 0.578 161 H N 0.640 119.786 119.070 0.126 0.000 3.045 161 H HA 0.219 4.775 4.556 0.000 0.000 0.254 161 H C -0.178 175.072 175.328 -0.130 0.000 1.747 161 H CA 0.170 56.217 56.048 -0.002 0.000 1.444 161 H CB -0.844 28.865 29.762 -0.088 0.000 1.778 161 H HN 0.493 nan 8.280 nan 0.000 0.544 162 H N 0.000 119.076 119.070 0.010 0.000 2.539 162 H HA 0.000 4.556 4.556 0.000 0.000 0.296 162 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 162 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 162 H HN 0.000 nan 8.280 nan 0.000 0.496