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 1pbo_1_B DATA FIRST_RESID 9 DATA SEQUENCE NLSELSGPWR TVYIGSTNPE KIQENGPFRT YFRELVFDDE KGTVDFYFSV DATA SEQUENCE KRDGKWKNVH VKATKQDDGT YVADYEGQNV FKIVSLSRTH LVAHNINVDK DATA SEQUENCE HGQKTELTGL FVKLNVEDED LEKFWKLTED KGIDKKNVVN FLENEDHPHP DATA SEQUENCE E 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.483 175.510 -0.044 0.000 1.280 9 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 10 L N 0.366 121.550 121.223 -0.065 0.000 2.858 10 L HA 0.146 4.486 4.340 -0.001 0.000 0.251 10 L C 1.884 178.691 176.870 -0.106 0.000 1.149 10 L CA 0.208 54.916 54.840 -0.221 0.000 0.955 10 L CB 0.329 42.133 42.059 -0.425 0.000 1.289 10 L HN 0.420 nan 8.230 nan 0.000 0.542 11 S N 0.297 116.025 115.700 0.047 0.000 2.356 11 S HA -0.201 4.268 4.470 -0.001 0.000 0.223 11 S C 1.610 176.291 174.600 0.135 0.000 1.032 11 S CA 1.288 59.569 58.200 0.134 0.000 1.005 11 S CB -0.369 62.888 63.200 0.096 0.000 0.867 11 S HN 0.543 nan 8.310 nan 0.000 0.449 12 E N 2.053 122.298 120.200 0.075 0.000 2.455 12 E HA -0.059 4.290 4.350 -0.001 0.000 0.202 12 E C 1.623 178.291 176.600 0.114 0.000 1.045 12 E CA 0.566 57.013 56.400 0.078 0.000 0.872 12 E CB -0.638 29.088 29.700 0.043 0.000 0.792 12 E HN 0.593 nan 8.360 nan 0.000 0.542 13 L N 0.847 122.161 121.223 0.152 0.000 2.592 13 L HA 0.120 4.460 4.340 -0.001 0.000 0.227 13 L C 0.852 178.088 176.870 0.611 0.000 1.127 13 L CA -0.264 54.758 54.840 0.305 0.000 0.884 13 L CB 0.035 42.160 42.059 0.110 0.000 1.065 13 L HN -0.120 nan 8.230 nan 0.000 0.457 14 S N 0.104 116.096 115.700 0.487 0.000 2.576 14 S HA 0.497 4.966 4.470 -0.001 0.000 0.272 14 S C 0.645 175.447 174.600 0.337 0.000 1.352 14 S CA 0.503 58.961 58.200 0.430 0.000 1.021 14 S CB 1.106 64.460 63.200 0.256 0.000 0.887 14 S HN 0.530 nan 8.310 nan 0.000 0.542 15 G N 1.631 110.613 108.800 0.304 0.000 2.293 15 G HA2 0.086 4.045 3.960 -0.001 0.000 0.282 15 G HA3 0.086 4.045 3.960 -0.001 0.000 0.282 15 G C -3.521 171.523 174.900 0.241 0.000 1.299 15 G CA -1.014 44.200 45.100 0.190 0.000 1.018 15 G HN 0.513 nan 8.290 nan 0.000 0.478 16 P HA 0.457 nan 4.420 nan 0.000 0.282 16 P C -1.316 176.040 177.300 0.093 0.000 1.262 16 P CA 0.137 63.308 63.100 0.118 0.000 0.773 16 P CB 0.580 32.301 31.700 0.035 0.000 0.879 17 W N 3.514 124.902 121.300 0.147 0.000 2.864 17 W HA 0.467 5.127 4.660 -0.000 0.000 0.343 17 W C 0.153 176.841 176.519 0.281 0.000 1.109 17 W CA -0.436 57.038 57.345 0.215 0.000 1.192 17 W CB 1.934 31.551 29.460 0.261 0.000 1.426 17 W HN 0.108 nan 8.180 nan 0.000 0.529 18 R N 1.002 121.808 120.500 0.509 0.000 2.686 18 R HA 0.512 4.852 4.340 -0.001 0.000 0.286 18 R C -0.659 175.885 176.300 0.407 0.000 0.969 18 R CA -0.997 55.349 56.100 0.409 0.000 0.898 18 R CB 1.486 31.920 30.300 0.223 0.000 1.183 18 R HN 0.348 nan 8.270 nan 0.000 0.456 19 T N 1.189 115.932 114.554 0.314 0.000 2.884 19 T HA 0.195 4.545 4.350 -0.001 0.000 0.298 19 T C 1.319 175.950 174.700 -0.116 0.000 0.998 19 T CA -0.252 61.852 62.100 0.008 0.000 1.124 19 T CB 1.120 69.927 68.868 -0.103 0.000 0.931 19 T HN 0.214 nan 8.240 nan 0.000 0.531 20 V N 1.788 121.523 119.914 -0.298 0.000 2.840 20 V HA 0.274 4.394 4.120 -0.001 0.000 0.234 20 V C -0.626 175.192 176.094 -0.460 0.000 1.159 20 V CA 0.532 62.633 62.300 -0.331 0.000 1.194 20 V CB 0.009 31.659 31.823 -0.289 0.000 0.971 20 V HN 0.728 nan 8.190 nan 0.000 0.494 21 Y N -0.842 119.274 120.300 -0.307 0.000 2.492 21 Y HA 0.728 5.277 4.550 -0.001 0.000 0.346 21 Y C -0.561 175.118 175.900 -0.368 0.000 0.997 21 Y CA -1.292 56.650 58.100 -0.262 0.000 1.025 21 Y CB 1.921 40.269 38.460 -0.187 0.000 1.263 21 Y HN -0.009 nan 8.280 nan 0.000 0.454 22 I N 2.059 122.587 120.570 -0.071 0.000 2.534 22 I HA 0.634 4.803 4.170 -0.001 0.000 0.288 22 I C -0.010 176.067 176.117 -0.067 0.000 1.077 22 I CA -0.652 60.569 61.300 -0.132 0.000 1.051 22 I CB 2.243 40.159 38.000 -0.140 0.000 1.234 22 I HN 0.762 nan 8.210 nan 0.000 0.425 23 G N 2.783 111.537 108.800 -0.076 0.000 2.454 23 G HA2 0.686 4.646 3.960 -0.001 0.000 0.329 23 G HA3 0.686 4.646 3.960 -0.001 0.000 0.329 23 G C -1.367 173.496 174.900 -0.062 0.000 1.177 23 G CA -0.473 44.583 45.100 -0.073 0.000 0.951 23 G HN 0.469 nan 8.290 nan 0.000 0.485 24 S N -1.236 114.428 115.700 -0.060 0.000 2.533 24 S HA 0.457 4.926 4.470 -0.001 0.000 0.271 24 S C 1.066 175.632 174.600 -0.057 0.000 1.143 24 S CA 0.208 58.369 58.200 -0.065 0.000 0.891 24 S CB 1.367 64.529 63.200 -0.064 0.000 1.105 24 S HN 1.075 nan 8.310 nan 0.000 0.468 25 T N 0.646 115.165 114.554 -0.057 0.000 3.072 25 T HA 0.095 4.445 4.350 -0.001 0.000 0.266 25 T C 0.566 175.242 174.700 -0.040 0.000 1.127 25 T CA 0.737 62.809 62.100 -0.046 0.000 1.107 25 T CB -0.623 68.221 68.868 -0.040 0.000 0.910 25 T HN 0.607 nan 8.240 nan 0.000 0.513 26 N N 1.314 119.987 118.700 -0.045 0.000 2.623 26 N HA 0.293 5.033 4.740 -0.001 0.000 0.256 26 N C -2.486 173.011 175.510 -0.023 0.000 1.045 26 N CA -2.143 50.888 53.050 -0.031 0.000 0.863 26 N CB 1.788 40.255 38.487 -0.033 0.000 1.182 26 N HN -0.151 nan 8.380 nan 0.000 0.523 27 P HA -0.185 nan 4.420 nan 0.000 0.218 27 P C 0.344 177.650 177.300 0.009 0.000 1.146 27 P CA 1.305 64.403 63.100 -0.004 0.000 0.820 27 P CB 0.272 31.970 31.700 -0.004 0.000 0.778 28 E N -0.484 119.722 120.200 0.011 0.000 2.204 28 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 28 E C 1.746 178.371 176.600 0.042 0.000 0.990 28 E CA 0.777 57.191 56.400 0.023 0.000 0.821 28 E CB -0.258 29.455 29.700 0.022 0.000 0.750 28 E HN 0.207 nan 8.360 nan 0.000 0.477 29 K N 0.514 120.941 120.400 0.044 0.000 2.283 29 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 29 K C 2.012 178.694 176.600 0.137 0.000 1.048 29 K CA 0.923 57.270 56.287 0.099 0.000 0.948 29 K CB 0.005 32.529 32.500 0.040 0.000 0.742 29 K HN 0.422 nan 8.250 nan 0.000 0.458 30 I N -2.853 117.763 120.570 0.078 0.000 4.154 30 I HA 0.153 4.322 4.170 -0.001 0.000 0.334 30 I C 0.421 176.568 176.117 0.050 0.000 1.371 30 I CA -0.512 60.831 61.300 0.071 0.000 1.110 30 I CB 0.201 38.226 38.000 0.041 0.000 1.085 30 I HN -0.180 nan 8.210 nan 0.000 0.398 31 Q N 1.967 121.794 119.800 0.044 0.000 2.544 31 Q HA 0.189 4.529 4.340 -0.001 0.000 0.194 31 Q C -0.319 175.706 176.000 0.041 0.000 1.104 31 Q CA -0.390 55.437 55.803 0.039 0.000 1.131 31 Q CB 0.511 29.266 28.738 0.030 0.000 1.210 31 Q HN 0.204 nan 8.270 nan 0.000 0.639 32 E N 1.537 121.759 120.200 0.038 0.000 2.558 32 E HA -0.137 4.213 4.350 -0.001 0.000 0.255 32 E C -0.235 176.366 176.600 0.003 0.000 0.968 32 E CA 0.781 57.196 56.400 0.026 0.000 0.939 32 E CB -0.036 29.678 29.700 0.025 0.000 0.921 32 E HN 0.542 nan 8.360 nan 0.000 0.477 33 N N 1.145 119.831 118.700 -0.024 0.000 2.984 33 N HA -0.146 4.594 4.740 -0.001 0.000 0.227 33 N C 0.141 175.650 175.510 -0.002 0.000 0.903 33 N CA 0.711 53.738 53.050 -0.038 0.000 0.995 33 N CB -0.822 37.645 38.487 -0.034 0.000 1.065 33 N HN 0.579 nan 8.380 nan 0.000 0.585 34 G N 1.432 110.249 108.800 0.028 0.000 2.441 34 G HA2 0.238 4.198 3.960 -0.001 0.000 0.243 34 G HA3 0.238 4.198 3.960 -0.001 0.000 0.243 34 G C -0.668 174.282 174.900 0.084 0.000 1.281 34 G CA -0.421 44.718 45.100 0.066 0.000 0.854 34 G HN 0.061 nan 8.290 nan 0.000 0.560 35 P HA -0.068 nan 4.420 nan 0.000 0.222 35 P C 0.579 177.859 177.300 -0.033 0.000 1.147 35 P CA 0.971 64.084 63.100 0.021 0.000 0.790 35 P CB 0.166 31.841 31.700 -0.042 0.000 0.780 36 F N -0.436 119.571 119.950 0.095 0.000 2.684 36 F HA 0.296 4.823 4.527 -0.001 0.000 0.298 36 F C 1.499 177.310 175.800 0.018 0.000 1.120 36 F CA -0.467 57.584 58.000 0.084 0.000 1.332 36 F CB 0.005 39.029 39.000 0.039 0.000 0.986 36 F HN -0.282 nan 8.300 nan 0.000 0.524 37 R N 1.771 122.344 120.500 0.121 0.000 3.657 37 R HA 0.176 4.516 4.340 -0.001 0.000 0.220 37 R C -0.404 175.914 176.300 0.031 0.000 1.548 37 R CA -0.027 56.094 56.100 0.034 0.000 1.465 37 R CB -0.349 29.985 30.300 0.056 0.000 1.330 37 R HN 0.146 nan 8.270 nan 0.000 0.707 38 T N -0.201 114.341 114.554 -0.020 0.000 2.749 38 T HA 0.270 4.620 4.350 -0.001 0.000 0.287 38 T C -0.440 174.341 174.700 0.136 0.000 0.970 38 T CA -0.548 61.606 62.100 0.089 0.000 0.980 38 T CB 0.727 69.458 68.868 -0.228 0.000 0.924 38 T HN 0.221 nan 8.240 nan 0.000 0.456 39 Y N 2.927 123.497 120.300 0.451 0.000 2.477 39 Y HA 0.417 4.967 4.550 -0.001 0.000 0.349 39 Y C 0.300 176.544 175.900 0.573 0.000 0.977 39 Y CA -1.484 56.875 58.100 0.432 0.000 1.214 39 Y CB 0.166 38.834 38.460 0.346 0.000 1.124 39 Y HN 0.554 nan 8.280 nan 0.000 0.521 40 F N 3.316 123.489 119.950 0.371 0.000 2.563 40 F HA 0.172 4.698 4.527 -0.001 0.000 0.363 40 F C 1.282 177.269 175.800 0.312 0.000 1.123 40 F CA -0.319 57.885 58.000 0.340 0.000 1.307 40 F CB 0.785 39.961 39.000 0.292 0.000 1.115 40 F HN 0.547 nan 8.300 nan 0.000 0.592 41 R N 0.399 121.110 120.500 0.353 0.000 2.197 41 R HA 0.190 4.529 4.340 -0.001 0.000 0.188 41 R C -0.436 175.998 176.300 0.223 0.000 1.015 41 R CA -0.013 56.226 56.100 0.232 0.000 1.132 41 R CB 0.430 30.821 30.300 0.152 0.000 1.134 41 R HN 0.555 nan 8.270 nan 0.000 0.560 42 E N 0.234 120.565 120.200 0.219 0.000 2.372 42 E HA 0.429 4.778 4.350 -0.001 0.000 0.279 42 E C -1.831 174.851 176.600 0.136 0.000 0.946 42 E CA -0.387 56.150 56.400 0.227 0.000 0.769 42 E CB 1.804 31.586 29.700 0.137 0.000 1.230 42 E HN -0.038 nan 8.360 nan 0.000 0.442 43 L N 2.969 124.261 121.223 0.114 0.000 2.365 43 L HA 0.723 5.063 4.340 -0.001 0.000 0.273 43 L C -1.059 175.683 176.870 -0.213 0.000 1.000 43 L CA -1.292 53.341 54.840 -0.345 0.000 0.819 43 L CB 2.023 43.583 42.059 -0.833 0.000 1.284 43 L HN 0.347 nan 8.230 nan 0.000 0.418 44 V N 2.885 122.550 119.914 -0.415 0.000 2.447 44 V HA 0.393 4.512 4.120 -0.001 0.000 0.292 44 V C -0.694 175.194 176.094 -0.343 0.000 1.021 44 V CA -0.437 61.753 62.300 -0.183 0.000 0.850 44 V CB 1.401 33.231 31.823 0.011 0.000 1.005 44 V HN 0.388 nan 8.190 nan 0.000 0.426 45 F N 2.673 122.595 119.950 -0.046 0.000 2.408 45 F HA 0.554 5.081 4.527 -0.001 0.000 0.344 45 F C 0.402 176.210 175.800 0.013 0.000 1.112 45 F CA -0.355 57.621 58.000 -0.039 0.000 1.096 45 F CB 1.368 40.351 39.000 -0.028 0.000 1.129 45 F HN 0.395 nan 8.300 nan 0.000 0.486 46 D N 3.023 123.538 120.400 0.193 0.000 2.462 46 D HA 0.141 4.781 4.640 -0.001 0.000 0.245 46 D C 0.154 176.537 176.300 0.137 0.000 1.122 46 D CA -0.328 53.753 54.000 0.135 0.000 0.864 46 D CB 0.988 41.841 40.800 0.090 0.000 1.098 46 D HN 0.511 nan 8.370 nan 0.000 0.541 47 D N 2.475 122.945 120.400 0.118 0.000 2.269 47 D HA -0.130 4.509 4.640 -0.001 0.000 0.208 47 D C 1.220 177.558 176.300 0.062 0.000 0.963 47 D CA 0.664 54.719 54.000 0.090 0.000 0.864 47 D CB 0.633 41.473 40.800 0.067 0.000 0.936 47 D HN 0.592 nan 8.370 nan 0.000 0.505 48 E N 0.790 121.024 120.200 0.056 0.000 2.122 48 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 48 E C 1.432 178.054 176.600 0.036 0.000 0.977 48 E CA 0.593 57.017 56.400 0.039 0.000 0.820 48 E CB 0.339 30.060 29.700 0.035 0.000 0.770 48 E HN 0.025 nan 8.360 nan 0.000 0.462 49 K N -0.565 119.863 120.400 0.046 0.000 2.374 49 K HA 0.161 4.481 4.320 -0.001 0.000 0.196 49 K C 0.421 177.048 176.600 0.044 0.000 1.023 49 K CA 0.470 56.781 56.287 0.040 0.000 1.103 49 K CB 0.925 33.452 32.500 0.045 0.000 0.848 49 K HN 0.213 nan 8.250 nan 0.000 0.528 50 G N 3.326 112.162 108.800 0.060 0.000 2.372 50 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.297 50 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.297 50 G C 0.047 175.017 174.900 0.117 0.000 1.005 50 G CA 0.936 46.077 45.100 0.068 0.000 1.173 50 G HN 0.409 nan 8.290 nan 0.000 0.511 51 T N -3.715 110.938 114.554 0.165 0.000 2.883 51 T HA 0.774 5.123 4.350 -0.001 0.000 0.296 51 T C -0.731 174.045 174.700 0.126 0.000 1.117 51 T CA -0.541 61.664 62.100 0.174 0.000 1.006 51 T CB 3.112 72.037 68.868 0.094 0.000 1.191 51 T HN 1.001 nan 8.240 nan 0.000 0.508 52 V N 1.611 121.540 119.914 0.025 0.000 2.623 52 V HA 0.467 4.586 4.120 -0.001 0.000 0.304 52 V C -1.132 174.757 176.094 -0.342 0.000 1.054 52 V CA -0.833 61.264 62.300 -0.337 0.000 0.882 52 V CB 1.930 33.391 31.823 -0.605 0.000 1.002 52 V HN 1.005 nan 8.190 nan 0.000 0.424 53 D N 3.942 124.078 120.400 -0.440 0.000 2.217 53 D HA 0.516 5.155 4.640 -0.001 0.000 0.243 53 D C -1.133 174.776 176.300 -0.653 0.000 1.054 53 D CA -0.065 53.729 54.000 -0.344 0.000 0.838 53 D CB 2.251 43.000 40.800 -0.085 0.000 1.162 53 D HN 0.250 nan 8.370 nan 0.000 0.472 54 F N 1.626 121.223 119.950 -0.588 0.000 2.458 54 F HA 0.333 4.860 4.527 -0.001 0.000 0.336 54 F C -0.286 175.145 175.800 -0.615 0.000 1.114 54 F CA -0.748 56.902 58.000 -0.584 0.000 0.987 54 F CB 1.043 39.726 39.000 -0.529 0.000 1.130 54 F HN 0.198 nan 8.300 nan 0.000 0.458 55 Y N 4.221 124.487 120.300 -0.056 0.000 2.331 55 Y HA 0.596 5.146 4.550 -0.001 0.000 0.334 55 Y C -0.499 175.386 175.900 -0.026 0.000 0.960 55 Y CA -1.369 56.683 58.100 -0.080 0.000 1.130 55 Y CB 1.335 39.761 38.460 -0.056 0.000 1.164 55 Y HN 0.489 nan 8.280 nan 0.000 0.458 56 F N -1.305 118.646 119.950 0.002 0.000 2.779 56 F HA 0.858 5.385 4.527 -0.001 0.000 0.316 56 F C -1.166 174.720 175.800 0.144 0.000 1.164 56 F CA -1.328 56.700 58.000 0.047 0.000 0.924 56 F CB 1.220 40.185 39.000 -0.059 0.000 1.348 56 F HN 0.122 nan 8.300 nan 0.000 0.467 57 S N 0.772 116.803 115.700 0.552 0.000 2.513 57 S HA 0.865 5.334 4.470 -0.001 0.000 0.299 57 S C -1.205 173.851 174.600 0.759 0.000 1.087 57 S CA -0.715 57.810 58.200 0.542 0.000 1.012 57 S CB 1.935 65.438 63.200 0.506 0.000 1.044 57 S HN 0.685 nan 8.310 nan 0.000 0.485 58 V N 1.772 122.030 119.914 0.574 0.000 2.760 58 V HA 0.515 4.634 4.120 -0.001 0.000 0.309 58 V C -0.501 175.581 176.094 -0.021 0.000 1.077 58 V CA -1.022 61.489 62.300 0.352 0.000 0.910 58 V CB 1.913 33.913 31.823 0.295 0.000 1.008 58 V HN 0.814 nan 8.190 nan 0.000 0.424 59 K N 3.884 123.970 120.400 -0.522 0.000 2.263 59 K HA 0.474 4.794 4.320 -0.001 0.000 0.282 59 K C -0.707 175.684 176.600 -0.347 0.000 1.089 59 K CA -0.594 55.175 56.287 -0.863 0.000 0.907 59 K CB 0.395 32.031 32.500 -1.440 0.000 1.148 59 K HN 0.570 nan 8.250 nan 0.000 0.470 60 R N 3.562 123.937 120.500 -0.208 0.000 2.562 60 R HA 0.265 4.604 4.340 -0.001 0.000 0.298 60 R C -0.175 176.067 176.300 -0.096 0.000 0.961 60 R CA -0.597 55.441 56.100 -0.103 0.000 0.881 60 R CB 1.049 31.327 30.300 -0.036 0.000 1.159 60 R HN 0.824 nan 8.270 nan 0.000 0.450 61 D N 0.724 121.081 120.400 -0.071 0.000 3.639 61 D HA -0.225 4.414 4.640 -0.001 0.000 0.162 61 D C 1.077 177.328 176.300 -0.082 0.000 1.054 61 D CA 2.207 56.174 54.000 -0.055 0.000 1.085 61 D CB -1.059 39.718 40.800 -0.039 0.000 0.547 61 D HN 0.732 nan 8.370 nan 0.000 0.595 62 G N 0.127 108.884 108.800 -0.071 0.000 3.088 62 G HA2 0.212 4.171 3.960 -0.001 0.000 0.217 62 G HA3 0.212 4.171 3.960 -0.001 0.000 0.217 62 G C 0.186 175.013 174.900 -0.122 0.000 1.159 62 G CA 0.639 45.688 45.100 -0.084 0.000 0.760 62 G HN 0.477 nan 8.290 nan 0.000 0.550 63 K N -0.681 119.640 120.400 -0.131 0.000 2.346 63 K HA 0.377 4.696 4.320 -0.001 0.000 0.238 63 K C -1.459 175.017 176.600 -0.206 0.000 1.039 63 K CA -1.348 54.863 56.287 -0.126 0.000 0.861 63 K CB 1.297 33.792 32.500 -0.009 0.000 1.278 63 K HN 0.009 nan 8.250 nan 0.000 0.460 64 W N 1.232 122.504 121.300 -0.045 0.000 2.315 64 W HA 0.332 4.992 4.660 -0.001 0.000 0.316 64 W C 0.188 176.725 176.519 0.030 0.000 1.211 64 W CA -0.245 57.097 57.345 -0.004 0.000 1.201 64 W CB 1.041 30.472 29.460 -0.048 0.000 1.184 64 W HN 0.147 nan 8.180 nan 0.000 0.544 65 K N 2.878 123.449 120.400 0.285 0.000 2.385 65 K HA 0.384 4.704 4.320 -0.001 0.000 0.248 65 K C -0.876 175.834 176.600 0.184 0.000 0.955 65 K CA -1.055 55.337 56.287 0.175 0.000 0.816 65 K CB 1.804 34.360 32.500 0.092 0.000 1.250 65 K HN 0.407 nan 8.250 nan 0.000 0.434 66 N N 1.168 119.926 118.700 0.097 0.000 2.408 66 N HA 0.350 5.089 4.740 -0.001 0.000 0.280 66 N C -0.768 174.678 175.510 -0.107 0.000 1.002 66 N CA -0.413 52.657 53.050 0.033 0.000 0.907 66 N CB 1.982 40.509 38.487 0.067 0.000 1.161 66 N HN 0.151 nan 8.380 nan 0.000 0.488 67 V N 1.749 121.432 119.914 -0.384 0.000 2.715 67 V HA 0.344 4.463 4.120 -0.001 0.000 0.310 67 V C -0.120 175.607 176.094 -0.611 0.000 1.054 67 V CA -0.787 61.155 62.300 -0.597 0.000 0.928 67 V CB 2.253 33.438 31.823 -1.063 0.000 1.007 67 V HN 0.663 nan 8.190 nan 0.000 0.437 68 H N 2.767 121.561 119.070 -0.459 0.000 2.658 68 H HA 0.761 5.316 4.556 -0.001 0.000 0.337 68 H C -2.082 173.045 175.328 -0.335 0.000 1.009 68 H CA -0.417 55.360 56.048 -0.452 0.000 1.231 68 H CB 2.132 31.735 29.762 -0.265 0.000 1.508 68 H HN 0.464 nan 8.280 nan 0.000 0.517 69 V N 5.492 124.906 119.914 -0.834 0.000 2.709 69 V HA 0.262 4.382 4.120 -0.001 0.000 0.308 69 V C -0.305 175.490 176.094 -0.499 0.000 1.062 69 V CA -0.950 61.020 62.300 -0.550 0.000 0.901 69 V CB 2.087 33.753 31.823 -0.262 0.000 1.003 69 V HN 0.671 nan 8.190 nan 0.000 0.425 70 K N 2.828 123.028 120.400 -0.334 0.000 2.235 70 K HA 0.813 5.133 4.320 -0.001 0.000 0.266 70 K C -0.500 176.136 176.600 0.061 0.000 0.980 70 K CA -0.356 55.863 56.287 -0.113 0.000 0.849 70 K CB 1.649 34.106 32.500 -0.071 0.000 1.098 70 K HN 0.902 nan 8.250 nan 0.000 0.445 71 A N 2.916 125.853 122.820 0.194 0.000 2.325 71 A HA 0.553 4.873 4.320 -0.001 0.000 0.333 71 A C -0.752 176.993 177.584 0.269 0.000 1.155 71 A CA -0.563 51.657 52.037 0.306 0.000 0.814 71 A CB 1.305 20.655 19.000 0.583 0.000 1.206 71 A HN 0.690 nan 8.150 nan 0.000 0.482 72 T N 1.935 116.603 114.554 0.190 0.000 2.829 72 T HA 0.381 4.731 4.350 -0.001 0.000 0.280 72 T C -0.038 174.607 174.700 -0.093 0.000 0.999 72 T CA -0.596 61.554 62.100 0.082 0.000 0.983 72 T CB 1.272 70.151 68.868 0.018 0.000 0.968 72 T HN 0.675 nan 8.240 nan 0.000 0.446 73 K N 2.123 122.343 120.400 -0.300 0.000 2.258 73 K HA 0.250 4.570 4.320 -0.001 0.000 0.264 73 K C -0.155 176.213 176.600 -0.386 0.000 1.007 73 K CA -0.237 55.601 56.287 -0.748 0.000 0.941 73 K CB 0.592 32.673 32.500 -0.699 0.000 0.966 73 K HN 0.594 nan 8.250 nan 0.000 0.480 74 Q N 1.150 120.722 119.800 -0.380 0.000 2.445 74 Q HA 0.125 4.465 4.340 -0.001 0.000 0.281 74 Q C 0.001 175.897 176.000 -0.174 0.000 1.101 74 Q CA -0.967 54.709 55.803 -0.213 0.000 0.833 74 Q CB 1.459 30.094 28.738 -0.172 0.000 1.416 74 Q HN 0.613 nan 8.270 nan 0.000 0.451 75 D N 1.051 121.383 120.400 -0.113 0.000 2.182 75 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 75 D C 1.029 177.283 176.300 -0.077 0.000 0.986 75 D CA 1.590 55.540 54.000 -0.083 0.000 0.847 75 D CB -0.064 40.701 40.800 -0.058 0.000 0.942 75 D HN 0.575 nan 8.370 nan 0.000 0.467 76 D N -1.090 119.260 120.400 -0.083 0.000 2.347 76 D HA 0.063 4.702 4.640 -0.001 0.000 0.215 76 D C 1.685 177.942 176.300 -0.071 0.000 0.976 76 D CA 1.097 55.059 54.000 -0.063 0.000 0.884 76 D CB -0.098 40.670 40.800 -0.053 0.000 0.915 76 D HN 0.282 nan 8.370 nan 0.000 0.526 77 G N -0.207 108.520 108.800 -0.121 0.000 2.307 77 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.210 77 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.210 77 G C 0.645 175.434 174.900 -0.186 0.000 1.005 77 G CA 0.260 45.283 45.100 -0.127 0.000 0.634 77 G HN 0.797 nan 8.290 nan 0.000 0.496 78 T N -0.889 113.570 114.554 -0.158 0.000 2.734 78 T HA 0.526 4.876 4.350 -0.001 0.000 0.314 78 T C 0.049 174.529 174.700 -0.366 0.000 1.057 78 T CA 0.255 62.256 62.100 -0.164 0.000 1.047 78 T CB 1.229 70.022 68.868 -0.124 0.000 0.991 78 T HN 0.471 nan 8.240 nan 0.000 0.540 79 Y N -0.465 119.504 120.300 -0.551 0.000 2.509 79 Y HA 0.577 5.126 4.550 -0.001 0.000 0.341 79 Y C 0.242 175.852 175.900 -0.483 0.000 1.038 79 Y CA -1.074 56.669 58.100 -0.595 0.000 1.089 79 Y CB 2.186 40.031 38.460 -1.025 0.000 1.241 79 Y HN 0.785 nan 8.280 nan 0.000 0.468 80 V N -0.448 119.418 119.914 -0.079 0.000 2.823 80 V HA 1.066 5.186 4.120 -0.001 0.000 0.312 80 V C -0.894 175.260 176.094 0.100 0.000 1.072 80 V CA -0.921 61.383 62.300 0.006 0.000 0.937 80 V CB 1.377 33.195 31.823 -0.009 0.000 1.013 80 V HN 1.065 nan 8.190 nan 0.000 0.430 81 A N 2.220 125.123 122.820 0.137 0.000 2.612 81 A HA 0.780 5.099 4.320 -0.001 0.000 0.293 81 A C -1.763 175.891 177.584 0.117 0.000 1.075 81 A CA -0.564 51.554 52.037 0.135 0.000 0.680 81 A CB 1.848 20.956 19.000 0.181 0.000 1.279 81 A HN 0.860 nan 8.150 nan 0.000 0.411 82 D N 0.678 121.134 120.400 0.092 0.000 2.392 82 D HA 0.584 5.223 4.640 -0.001 0.000 0.228 82 D C -1.548 174.842 176.300 0.149 0.000 1.074 82 D CA 0.931 54.984 54.000 0.087 0.000 0.838 82 D CB 0.982 41.810 40.800 0.047 0.000 1.067 82 D HN 0.465 nan 8.370 nan 0.000 0.511 83 Y N 2.146 122.450 120.300 0.006 0.000 2.262 83 Y HA 0.124 4.673 4.550 -0.001 0.000 0.317 83 Y C -0.819 175.090 175.900 0.016 0.000 1.230 83 Y CA -0.786 57.298 58.100 -0.026 0.000 1.166 83 Y CB 0.791 39.208 38.460 -0.071 0.000 1.254 83 Y HN 0.217 nan 8.280 nan 0.000 0.405 84 E N 3.580 123.431 120.200 -0.581 0.000 2.269 84 E HA -0.164 4.186 4.350 -0.001 0.000 0.223 84 E C 0.547 177.085 176.600 -0.103 0.000 1.244 84 E CA 1.850 58.011 56.400 -0.399 0.000 0.713 84 E CB -1.291 28.078 29.700 -0.552 0.000 1.178 84 E HN 1.502 nan 8.360 nan 0.000 0.370 85 G N -0.665 108.090 108.800 -0.074 0.000 2.341 85 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.196 85 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.196 85 G C -1.213 173.700 174.900 0.021 0.000 1.231 85 G CA -0.408 44.679 45.100 -0.021 0.000 1.155 85 G HN 0.087 nan 8.290 nan 0.000 0.529 86 Q N 1.007 120.828 119.800 0.034 0.000 2.342 86 Q HA 0.596 4.936 4.340 -0.001 0.000 0.267 86 Q C -0.621 175.424 176.000 0.076 0.000 1.038 86 Q CA -0.723 55.109 55.803 0.049 0.000 0.832 86 Q CB 1.866 30.619 28.738 0.026 0.000 1.323 86 Q HN 0.619 nan 8.270 nan 0.000 0.448 87 N N 0.531 119.297 118.700 0.110 0.000 2.238 87 N HA 0.553 5.292 4.740 -0.001 0.000 0.302 87 N C -1.283 174.306 175.510 0.131 0.000 1.072 87 N CA -0.438 52.698 53.050 0.144 0.000 0.792 87 N CB 2.648 41.276 38.487 0.236 0.000 1.425 87 N HN 0.161 nan 8.380 nan 0.000 0.478 88 V N 2.910 122.887 119.914 0.104 0.000 2.482 88 V HA 0.514 4.634 4.120 -0.001 0.000 0.295 88 V C -0.973 175.169 176.094 0.080 0.000 1.026 88 V CA -0.739 61.583 62.300 0.037 0.000 0.856 88 V CB 0.768 32.581 31.823 -0.016 0.000 1.001 88 V HN 0.624 nan 8.190 nan 0.000 0.424 89 F N 2.817 122.777 119.950 0.016 0.000 2.603 89 F HA 0.916 5.442 4.527 -0.001 0.000 0.317 89 F C -0.714 175.128 175.800 0.071 0.000 1.066 89 F CA -1.420 56.568 58.000 -0.019 0.000 0.941 89 F CB 1.982 40.979 39.000 -0.005 0.000 1.291 89 F HN 0.382 nan 8.300 nan 0.000 0.472 90 K N 2.872 123.429 120.400 0.261 0.000 2.426 90 K HA 0.606 4.926 4.320 -0.001 0.000 0.254 90 K C -1.631 175.165 176.600 0.327 0.000 0.936 90 K CA -0.509 55.912 56.287 0.224 0.000 0.801 90 K CB 1.552 34.133 32.500 0.135 0.000 1.139 90 K HN 0.851 nan 8.250 nan 0.000 0.424 91 I N 5.388 126.143 120.570 0.308 0.000 2.441 91 I HA 0.024 4.193 4.170 -0.001 0.000 0.287 91 I C 0.777 177.005 176.117 0.185 0.000 1.049 91 I CA -0.368 61.082 61.300 0.250 0.000 1.381 91 I CB 1.430 39.552 38.000 0.203 0.000 1.409 91 I HN 0.567 nan 8.210 nan 0.000 0.523 92 V N 3.526 123.544 119.914 0.174 0.000 2.795 92 V HA 0.052 4.171 4.120 -0.001 0.000 0.243 92 V C 0.578 176.748 176.094 0.127 0.000 1.069 92 V CA 0.627 63.015 62.300 0.148 0.000 1.089 92 V CB 0.039 31.953 31.823 0.152 0.000 0.756 92 V HN 0.849 nan 8.190 nan 0.000 0.471 93 S N -0.521 115.256 115.700 0.128 0.000 2.543 93 S HA 0.746 5.215 4.470 -0.001 0.000 0.271 93 S C -1.306 173.259 174.600 -0.058 0.000 1.148 93 S CA -0.533 57.730 58.200 0.105 0.000 0.914 93 S CB 2.314 65.660 63.200 0.244 0.000 1.096 93 S HN 0.137 nan 8.310 nan 0.000 0.471 94 L N 1.778 122.907 121.223 -0.158 0.000 2.277 94 L HA 0.949 5.288 4.340 -0.001 0.000 0.254 94 L C -0.344 176.350 176.870 -0.295 0.000 1.044 94 L CA -0.299 54.379 54.840 -0.271 0.000 0.842 94 L CB 2.167 44.150 42.059 -0.127 0.000 1.422 94 L HN 1.237 nan 8.230 nan 0.000 0.422 95 S N -0.290 115.302 115.700 -0.180 0.000 2.655 95 S HA 0.176 4.646 4.470 -0.001 0.000 0.263 95 S C 0.138 174.783 174.600 0.076 0.000 1.091 95 S CA -0.378 57.819 58.200 -0.006 0.000 0.865 95 S CB 1.055 64.338 63.200 0.138 0.000 1.146 95 S HN 0.711 nan 8.310 nan 0.000 0.482 96 R N 0.093 120.641 120.500 0.080 0.000 2.096 96 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 96 R C 1.833 178.131 176.300 -0.003 0.000 1.127 96 R CA 2.691 58.819 56.100 0.047 0.000 0.968 96 R CB -0.796 29.517 30.300 0.022 0.000 0.861 96 R HN 0.849 nan 8.270 nan 0.000 0.440 97 T N -2.613 111.980 114.554 0.065 0.000 3.015 97 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 97 T C 0.378 175.178 174.700 0.167 0.000 1.057 97 T CA 0.180 62.291 62.100 0.019 0.000 1.066 97 T CB -0.148 68.753 68.868 0.054 0.000 0.959 97 T HN 0.606 nan 8.240 nan 0.000 0.488 98 H N -0.582 118.623 119.070 0.225 0.000 2.894 98 H HA 0.766 5.321 4.556 -0.001 0.000 0.368 98 H C -1.516 174.106 175.328 0.489 0.000 1.181 98 H CA -1.667 54.610 56.048 0.383 0.000 1.146 98 H CB 1.573 31.467 29.762 0.220 0.000 1.839 98 H HN 0.093 nan 8.280 nan 0.000 0.557 99 L N 2.851 124.324 121.223 0.417 0.000 2.541 99 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 99 L C -1.695 175.377 176.870 0.337 0.000 0.966 99 L CA -0.709 54.258 54.840 0.212 0.000 0.871 99 L CB 1.259 43.353 42.059 0.058 0.000 1.232 99 L HN 0.696 nan 8.230 nan 0.000 0.408 100 V N 4.608 124.686 119.914 0.272 0.000 2.398 100 V HA 0.935 5.054 4.120 -0.001 0.000 0.286 100 V C 0.419 176.647 176.094 0.224 0.000 1.026 100 V CA -0.146 62.303 62.300 0.249 0.000 0.868 100 V CB 1.134 33.096 31.823 0.233 0.000 0.982 100 V HN 0.975 nan 8.190 nan 0.000 0.443 101 A N 3.564 126.526 122.820 0.237 0.000 2.527 101 A HA 0.822 5.142 4.320 -0.001 0.000 0.293 101 A C -1.100 176.638 177.584 0.257 0.000 1.117 101 A CA -0.630 51.556 52.037 0.249 0.000 0.723 101 A CB 1.878 21.020 19.000 0.237 0.000 1.313 101 A HN 0.972 nan 8.150 nan 0.000 0.411 102 H N 1.514 120.681 119.070 0.161 0.000 2.667 102 H HA 0.527 5.082 4.556 -0.001 0.000 0.353 102 H C -1.519 173.908 175.328 0.164 0.000 1.072 102 H CA -0.479 55.638 56.048 0.115 0.000 1.214 102 H CB 1.367 31.184 29.762 0.092 0.000 1.600 102 H HN 0.801 nan 8.280 nan 0.000 0.527 103 N N 5.361 124.044 118.700 -0.028 0.000 2.238 103 N HA 0.304 5.044 4.740 -0.001 0.000 0.302 103 N C -1.338 174.095 175.510 -0.128 0.000 1.072 103 N CA -0.626 52.385 53.050 -0.064 0.000 0.792 103 N CB 2.169 40.660 38.487 0.006 0.000 1.425 103 N HN 0.516 nan 8.380 nan 0.000 0.478 104 I N 2.494 123.000 120.570 -0.108 0.000 2.389 104 I HA 0.240 4.410 4.170 -0.001 0.000 0.288 104 I C -0.273 175.820 176.117 -0.041 0.000 0.999 104 I CA -0.733 60.528 61.300 -0.065 0.000 1.129 104 I CB 1.564 39.534 38.000 -0.050 0.000 1.288 104 I HN 0.468 nan 8.210 nan 0.000 0.444 105 N N 5.962 124.609 118.700 -0.089 0.000 2.361 105 N HA 0.506 5.246 4.740 -0.001 0.000 0.302 105 N C -1.691 173.794 175.510 -0.042 0.000 1.074 105 N CA -0.353 52.659 53.050 -0.062 0.000 0.850 105 N CB 2.466 40.832 38.487 -0.200 0.000 1.228 105 N HN 0.263 nan 8.380 nan 0.000 0.491 106 V N 3.641 123.551 119.914 -0.007 0.000 2.409 106 V HA 0.127 4.247 4.120 -0.001 0.000 0.290 106 V C -0.333 175.753 176.094 -0.014 0.000 1.017 106 V CA -0.808 61.486 62.300 -0.011 0.000 0.841 106 V CB 1.175 32.996 31.823 -0.003 0.000 1.003 106 V HN 0.815 nan 8.190 nan 0.000 0.426 107 D N 4.109 124.494 120.400 -0.026 0.000 2.414 107 D HA 0.129 4.768 4.640 -0.001 0.000 0.259 107 D C 1.003 177.238 176.300 -0.108 0.000 1.269 107 D CA -0.522 53.441 54.000 -0.062 0.000 1.028 107 D CB 0.854 41.614 40.800 -0.066 0.000 1.093 107 D HN 0.254 nan 8.370 nan 0.000 0.545 108 K N -1.450 118.819 120.400 -0.219 0.000 2.218 108 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 108 K C 1.140 177.595 176.600 -0.242 0.000 1.046 108 K CA 1.346 57.465 56.287 -0.280 0.000 0.933 108 K CB -0.376 31.867 32.500 -0.428 0.000 0.728 108 K HN 0.480 nan 8.250 nan 0.000 0.454 109 H N -1.497 117.570 119.070 -0.006 0.000 2.507 109 H HA 0.214 4.770 4.556 -0.001 0.000 0.294 109 H C 0.974 176.298 175.328 -0.005 0.000 1.064 109 H CA -0.069 55.975 56.048 -0.005 0.000 1.138 109 H CB 0.771 30.529 29.762 -0.006 0.000 1.515 109 H HN 0.355 nan 8.280 nan 0.000 0.547 110 G N 0.969 109.805 108.800 0.060 0.000 2.212 110 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.266 110 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.266 110 G C 0.279 175.198 174.900 0.032 0.000 0.978 110 G CA -0.118 45.005 45.100 0.038 0.000 0.632 110 G HN 0.481 nan 8.290 nan 0.000 0.537 111 Q N 0.570 120.396 119.800 0.044 0.000 2.274 111 Q HA 0.309 4.649 4.340 -0.001 0.000 0.280 111 Q C 0.323 176.324 176.000 0.002 0.000 1.047 111 Q CA 0.380 56.200 55.803 0.027 0.000 0.907 111 Q CB 0.865 29.629 28.738 0.042 0.000 1.171 111 Q HN 0.368 nan 8.270 nan 0.000 0.381 112 K N 2.570 122.967 120.400 -0.005 0.000 2.183 112 K HA 0.301 4.621 4.320 -0.001 0.000 0.274 112 K C -1.097 175.483 176.600 -0.033 0.000 1.009 112 K CA -0.140 56.137 56.287 -0.016 0.000 0.888 112 K CB 0.991 33.488 32.500 -0.005 0.000 1.078 112 K HN 0.531 nan 8.250 nan 0.000 0.459 113 T N 3.424 117.939 114.554 -0.066 0.000 2.848 113 T HA 0.273 4.623 4.350 -0.001 0.000 0.285 113 T C -1.098 173.549 174.700 -0.088 0.000 0.995 113 T CA -0.960 61.084 62.100 -0.093 0.000 0.970 113 T CB 1.586 70.355 68.868 -0.164 0.000 0.976 113 T HN 0.447 nan 8.240 nan 0.000 0.441 114 E N 2.853 123.031 120.200 -0.037 0.000 2.156 114 E HA 0.545 4.894 4.350 -0.001 0.000 0.279 114 E C -0.873 175.727 176.600 0.000 0.000 0.965 114 E CA -0.613 55.816 56.400 0.049 0.000 0.789 114 E CB 2.087 31.842 29.700 0.092 0.000 1.098 114 E HN 0.399 nan 8.360 nan 0.000 0.397 115 L N 1.327 122.571 121.223 0.035 0.000 2.323 115 L HA 0.507 4.846 4.340 -0.001 0.000 0.265 115 L C 0.288 177.212 176.870 0.089 0.000 1.012 115 L CA -0.616 54.215 54.840 -0.014 0.000 0.820 115 L CB 2.077 44.061 42.059 -0.125 0.000 1.334 115 L HN 0.545 nan 8.230 nan 0.000 0.427 116 T N -1.794 112.774 114.554 0.023 0.000 2.916 116 T HA 0.943 5.292 4.350 -0.001 0.000 0.292 116 T C -0.398 174.285 174.700 -0.028 0.000 1.055 116 T CA -0.777 61.343 62.100 0.035 0.000 1.009 116 T CB 2.086 70.944 68.868 -0.017 0.000 1.118 116 T HN 0.889 nan 8.240 nan 0.000 0.497 117 G N 0.339 109.120 108.800 -0.031 0.000 2.732 117 G HA2 0.554 4.514 3.960 -0.001 0.000 0.296 117 G HA3 0.554 4.514 3.960 -0.001 0.000 0.296 117 G C -2.255 172.476 174.900 -0.283 0.000 1.448 117 G CA -0.805 44.138 45.100 -0.262 0.000 0.911 117 G HN 0.905 nan 8.290 nan 0.000 0.528 118 L N 1.025 121.937 121.223 -0.519 0.000 2.349 118 L HA 0.913 5.253 4.340 -0.001 0.000 0.278 118 L C -1.711 174.850 176.870 -0.515 0.000 0.996 118 L CA -1.197 53.501 54.840 -0.237 0.000 0.825 118 L CB 0.969 43.020 42.059 -0.012 0.000 1.243 118 L HN 0.378 nan 8.230 nan 0.000 0.412 119 F N 4.496 124.505 119.950 0.098 0.000 2.551 119 F HA 0.754 5.280 4.527 -0.001 0.000 0.316 119 F C -0.065 175.970 175.800 0.391 0.000 1.089 119 F CA -0.964 57.129 58.000 0.156 0.000 0.915 119 F CB 2.178 41.229 39.000 0.086 0.000 1.186 119 F HN 0.373 nan 8.300 nan 0.000 0.456 120 V N -0.305 119.905 119.914 0.494 0.000 2.715 120 V HA 0.619 4.738 4.120 -0.001 0.000 0.310 120 V C -0.692 175.444 176.094 0.070 0.000 1.054 120 V CA -1.189 61.282 62.300 0.286 0.000 0.928 120 V CB 1.694 33.580 31.823 0.105 0.000 1.007 120 V HN 0.790 nan 8.190 nan 0.000 0.437 121 K N 2.420 122.533 120.400 -0.479 0.000 2.172 121 K HA 0.551 4.870 4.320 -0.001 0.000 0.276 121 K C -1.189 175.153 176.600 -0.430 0.000 1.013 121 K CA -0.843 54.865 56.287 -0.964 0.000 0.913 121 K CB 1.337 32.904 32.500 -1.554 0.000 1.055 121 K HN 0.632 nan 8.250 nan 0.000 0.461 122 L N 4.956 125.981 121.223 -0.330 0.000 2.328 122 L HA 0.201 4.541 4.340 -0.001 0.000 0.280 122 L C -0.579 176.186 176.870 -0.176 0.000 1.111 122 L CA 0.005 54.739 54.840 -0.176 0.000 0.909 122 L CB 0.028 42.028 42.059 -0.098 0.000 1.277 122 L HN 0.529 nan 8.230 nan 0.000 0.433 123 N N 2.977 121.582 118.700 -0.158 0.000 2.406 123 N HA 0.191 4.930 4.740 -0.001 0.000 0.251 123 N C -0.630 174.833 175.510 -0.078 0.000 1.069 123 N CA -0.122 52.857 53.050 -0.118 0.000 0.947 123 N CB 1.757 40.179 38.487 -0.107 0.000 1.111 123 N HN 0.120 nan 8.380 nan 0.000 0.497 124 V N 2.764 122.642 119.914 -0.061 0.000 2.347 124 V HA 0.213 4.332 4.120 -0.001 0.000 0.280 124 V C 0.537 176.619 176.094 -0.021 0.000 1.021 124 V CA -0.773 61.498 62.300 -0.047 0.000 0.847 124 V CB 1.238 33.035 31.823 -0.045 0.000 0.990 124 V HN 0.469 nan 8.190 nan 0.000 0.444 125 E N 2.739 122.930 120.200 -0.015 0.000 2.313 125 E HA 0.184 4.534 4.350 -0.001 0.000 0.272 125 E C -0.093 176.525 176.600 0.029 0.000 1.038 125 E CA -0.579 55.825 56.400 0.005 0.000 0.863 125 E CB 1.435 31.136 29.700 0.002 0.000 1.060 125 E HN 0.585 nan 8.360 nan 0.000 0.402 126 D N 1.752 122.177 120.400 0.042 0.000 2.097 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 126 D C 1.550 177.895 176.300 0.075 0.000 0.989 126 D CA 1.303 55.343 54.000 0.067 0.000 0.827 126 D CB 0.077 40.910 40.800 0.056 0.000 0.966 126 D HN 0.546 nan 8.370 nan 0.000 0.456 127 E N 0.028 120.260 120.200 0.053 0.000 2.097 127 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 127 E C 1.205 177.840 176.600 0.059 0.000 1.000 127 E CA 1.291 57.722 56.400 0.051 0.000 0.804 127 E CB 0.177 29.897 29.700 0.033 0.000 0.740 127 E HN 0.261 nan 8.360 nan 0.000 0.454 128 D N -0.001 120.428 120.400 0.047 0.000 2.162 128 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 128 D C 2.097 178.441 176.300 0.073 0.000 0.967 128 D CA 0.522 54.548 54.000 0.042 0.000 0.840 128 D CB -0.127 40.677 40.800 0.006 0.000 0.972 128 D HN 0.245 nan 8.370 nan 0.000 0.482 129 L N 0.901 122.178 121.223 0.090 0.000 2.083 129 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 129 L C 2.314 179.364 176.870 0.299 0.000 1.083 129 L CA 1.178 56.111 54.840 0.154 0.000 0.752 129 L CB -0.247 41.934 42.059 0.203 0.000 0.899 129 L HN -0.005 nan 8.230 nan 0.000 0.433 130 E N -0.030 120.322 120.200 0.253 0.000 2.051 130 E HA -0.280 4.070 4.350 -0.001 0.000 0.192 130 E C 2.100 178.823 176.600 0.204 0.000 0.991 130 E CA 1.240 57.795 56.400 0.258 0.000 0.799 130 E CB 0.002 29.795 29.700 0.154 0.000 0.748 130 E HN 0.244 nan 8.360 nan 0.000 0.449 131 K N 0.578 121.060 120.400 0.137 0.000 2.063 131 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 131 K C 1.868 178.514 176.600 0.076 0.000 1.048 131 K CA 1.289 57.630 56.287 0.089 0.000 0.928 131 K CB -0.295 32.245 32.500 0.067 0.000 0.713 131 K HN 0.082 nan 8.250 nan 0.000 0.442 132 F N -0.476 119.436 119.950 -0.062 0.000 2.134 132 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 132 F C 1.469 177.174 175.800 -0.159 0.000 1.097 132 F CA 1.645 59.535 58.000 -0.182 0.000 1.264 132 F CB -0.404 38.384 39.000 -0.353 0.000 1.001 132 F HN 0.131 nan 8.300 nan 0.000 0.479 133 W N 1.045 122.310 121.300 -0.058 0.000 2.388 133 W HA -0.113 4.547 4.660 -0.001 0.000 0.294 133 W C 2.692 179.110 176.519 -0.168 0.000 1.212 133 W CA 1.218 58.473 57.345 -0.150 0.000 1.271 133 W CB -0.384 29.091 29.460 0.026 0.000 1.126 133 W HN -0.071 nan 8.180 nan 0.000 0.535 134 K N 0.656 121.127 120.400 0.119 0.000 2.009 134 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 134 K C 2.053 178.634 176.600 -0.032 0.000 1.049 134 K CA 1.740 58.055 56.287 0.046 0.000 0.929 134 K CB -0.685 31.837 32.500 0.037 0.000 0.714 134 K HN 0.072 nan 8.250 nan 0.000 0.440 135 L N 1.615 122.780 121.223 -0.097 0.000 2.043 135 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 135 L C 2.072 178.827 176.870 -0.191 0.000 1.075 135 L CA 2.153 56.911 54.840 -0.138 0.000 0.752 135 L CB -0.884 41.082 42.059 -0.154 0.000 0.891 135 L HN 0.262 nan 8.230 nan 0.000 0.432 136 T N -0.849 113.503 114.554 -0.337 0.000 2.788 136 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 136 T C 1.715 176.365 174.700 -0.085 0.000 1.044 136 T CA 1.707 63.628 62.100 -0.299 0.000 1.139 136 T CB -0.197 68.363 68.868 -0.513 0.000 0.867 136 T HN 0.475 nan 8.240 nan 0.000 0.454 137 E N 0.727 120.911 120.200 -0.026 0.000 2.046 137 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 137 E C 2.073 178.666 176.600 -0.013 0.000 0.982 137 E CA 0.969 57.372 56.400 0.006 0.000 0.800 137 E CB -0.065 29.648 29.700 0.023 0.000 0.756 137 E HN 0.333 nan 8.360 nan 0.000 0.449 138 D N 0.687 121.072 120.400 -0.025 0.000 2.158 138 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 138 D C 1.294 177.579 176.300 -0.025 0.000 0.995 138 D CA 1.047 55.033 54.000 -0.023 0.000 0.846 138 D CB 0.010 40.793 40.800 -0.028 0.000 0.941 138 D HN -0.051 nan 8.370 nan 0.000 0.456 139 K N -0.097 120.281 120.400 -0.036 0.000 2.522 139 K HA 0.189 4.509 4.320 -0.001 0.000 0.194 139 K C 0.988 177.577 176.600 -0.018 0.000 1.026 139 K CA 0.308 56.577 56.287 -0.030 0.000 1.119 139 K CB 0.017 32.491 32.500 -0.043 0.000 0.856 139 K HN 0.167 nan 8.250 nan 0.000 0.513 140 G N 2.079 110.872 108.800 -0.013 0.000 2.283 140 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 140 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 140 G C 0.080 174.983 174.900 0.005 0.000 1.029 140 G CA 0.073 45.172 45.100 -0.003 0.000 0.840 140 G HN 0.355 nan 8.290 nan 0.000 0.505 141 I N 0.416 120.989 120.570 0.005 0.000 2.365 141 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 141 I C 0.381 176.531 176.117 0.055 0.000 1.004 141 I CA -0.668 60.645 61.300 0.022 0.000 1.311 141 I CB 1.114 39.117 38.000 0.005 0.000 1.401 141 I HN 0.125 nan 8.210 nan 0.000 0.491 142 D N 5.690 126.126 120.400 0.059 0.000 2.308 142 D HA 0.064 4.703 4.640 -0.001 0.000 0.251 142 D C 1.015 177.386 176.300 0.119 0.000 1.127 142 D CA -0.007 54.034 54.000 0.068 0.000 0.876 142 D CB 1.088 41.914 40.800 0.043 0.000 1.176 142 D HN 0.347 nan 8.370 nan 0.000 0.446 143 K N 2.514 122.992 120.400 0.131 0.000 2.228 143 K HA -0.233 4.087 4.320 -0.001 0.000 0.205 143 K C 1.675 178.376 176.600 0.169 0.000 1.045 143 K CA 1.085 57.491 56.287 0.198 0.000 0.931 143 K CB 0.096 32.612 32.500 0.028 0.000 0.727 143 K HN 0.410 nan 8.250 nan 0.000 0.458 144 K N 0.849 121.307 120.400 0.096 0.000 2.148 144 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 144 K C 0.378 177.026 176.600 0.081 0.000 1.050 144 K CA 1.067 57.397 56.287 0.072 0.000 0.942 144 K CB 0.134 32.658 32.500 0.041 0.000 0.724 144 K HN 0.052 nan 8.250 nan 0.000 0.446 145 N N 1.244 120.000 118.700 0.094 0.000 2.597 145 N HA 0.084 4.823 4.740 -0.001 0.000 0.269 145 N C -1.323 174.259 175.510 0.121 0.000 1.204 145 N CA 0.071 53.173 53.050 0.086 0.000 0.947 145 N CB 0.871 39.400 38.487 0.069 0.000 1.258 145 N HN -0.089 nan 8.380 nan 0.000 0.508 146 V N 0.388 120.393 119.914 0.153 0.000 2.638 146 V HA 0.413 4.532 4.120 -0.001 0.000 0.306 146 V C -0.080 176.094 176.094 0.134 0.000 1.052 146 V CA -0.863 61.554 62.300 0.194 0.000 0.885 146 V CB 2.616 34.632 31.823 0.321 0.000 0.999 146 V HN -0.185 nan 8.190 nan 0.000 0.424 147 V N 3.756 123.738 119.914 0.113 0.000 2.459 147 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 147 V C 0.050 176.142 176.094 -0.003 0.000 1.029 147 V CA -0.749 61.531 62.300 -0.034 0.000 0.874 147 V CB 1.927 33.613 31.823 -0.229 0.000 0.985 147 V HN 0.866 nan 8.190 nan 0.000 0.438 148 N N 3.256 121.911 118.700 -0.075 0.000 2.420 148 N HA 0.266 5.006 4.740 -0.001 0.000 0.249 148 N C 0.139 175.599 175.510 -0.083 0.000 1.033 148 N CA -0.156 52.888 53.050 -0.009 0.000 0.944 148 N CB 0.803 39.288 38.487 -0.002 0.000 1.113 148 N HN 0.500 nan 8.380 nan 0.000 0.502 149 F N 2.357 122.264 119.950 -0.071 0.000 2.664 149 F HA 0.178 4.705 4.527 -0.001 0.000 0.296 149 F C 1.944 177.709 175.800 -0.059 0.000 1.125 149 F CA 0.084 58.047 58.000 -0.062 0.000 1.444 149 F CB 0.204 39.159 39.000 -0.075 0.000 1.114 149 F HN 0.439 nan 8.300 nan 0.000 0.576 150 L N 0.062 121.338 121.223 0.088 0.000 2.109 150 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 150 L C 0.901 177.769 176.870 -0.003 0.000 1.086 150 L CA 1.221 56.077 54.840 0.027 0.000 0.760 150 L CB -0.366 41.697 42.059 0.006 0.000 0.910 150 L HN 0.185 nan 8.230 nan 0.000 0.437 151 E N -0.466 119.725 120.200 -0.015 0.000 3.312 151 E HA 0.190 4.540 4.350 -0.001 0.000 0.215 151 E C -0.439 176.137 176.600 -0.040 0.000 1.160 151 E CA -0.253 56.126 56.400 -0.035 0.000 1.267 151 E CB 0.131 29.805 29.700 -0.045 0.000 1.361 151 E HN 0.144 nan 8.360 nan 0.000 0.433 152 N N 1.571 120.255 118.700 -0.027 0.000 2.321 152 N HA 0.067 4.807 4.740 -0.001 0.000 0.299 152 N C 0.502 176.056 175.510 0.073 0.000 1.048 152 N CA -0.268 52.762 53.050 -0.033 0.000 0.836 152 N CB 1.659 40.079 38.487 -0.111 0.000 1.269 152 N HN 0.187 nan 8.380 nan 0.000 0.486 153 E N 1.115 121.333 120.200 0.030 0.000 2.046 153 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 153 E C -0.139 176.418 176.600 -0.071 0.000 0.982 153 E CA 1.011 57.443 56.400 0.052 0.000 0.800 153 E CB -0.214 29.476 29.700 -0.017 0.000 0.756 153 E HN 0.648 nan 8.360 nan 0.000 0.449 154 D N 1.871 122.200 120.400 -0.119 0.000 2.482 154 D HA -0.045 4.594 4.640 -0.001 0.000 0.244 154 D C -0.269 175.926 176.300 -0.175 0.000 1.242 154 D CA 0.087 53.970 54.000 -0.195 0.000 1.097 154 D CB -0.344 40.370 40.800 -0.145 0.000 1.109 154 D HN 0.154 nan 8.370 nan 0.000 0.510 155 H N 1.237 120.192 119.070 -0.190 0.000 2.865 155 H HA 0.589 5.144 4.556 -0.001 0.000 0.372 155 H C -2.622 172.474 175.328 -0.386 0.000 1.173 155 H CA -2.108 53.814 56.048 -0.210 0.000 1.147 155 H CB 0.607 30.267 29.762 -0.171 0.000 1.805 155 H HN 0.088 nan 8.280 nan 0.000 0.553 156 P HA 0.170 nan 4.420 nan 0.000 0.273 156 P C -0.926 176.130 177.300 -0.406 0.000 1.250 156 P CA -0.155 62.761 63.100 -0.306 0.000 0.793 156 P CB 1.098 32.719 31.700 -0.130 0.000 1.011 157 H N 0.150 119.115 119.070 -0.175 0.000 2.481 157 H HA 0.223 4.778 4.556 -0.001 0.000 0.333 157 H C -1.173 174.042 175.328 -0.187 0.000 1.066 157 H CA -1.466 54.384 56.048 -0.330 0.000 1.209 157 H CB 1.250 30.837 29.762 -0.292 0.000 1.445 157 H HN 0.367 nan 8.280 nan 0.000 0.488 158 P HA -0.099 nan 4.420 nan 0.000 0.234 158 P C -0.436 176.949 177.300 0.142 0.000 1.167 158 P CA 0.906 63.965 63.100 -0.068 0.000 0.763 158 P CB 0.802 32.287 31.700 -0.357 0.000 0.835 159 E N 0.000 120.379 120.200 0.299 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.606 56.400 0.343 0.000 0.976 159 E CB 0.000 29.908 29.700 0.347 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440