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 3phx_1_A DATA FIRST_RESID -1 DATA SEQUENCE GPMDFLRSLD WTQVIAGQYV SNPRFNISDY FEIVRQPGDG NCFYHSIAEL DATA SEQUENCE TMPNKTDHSY HYIKRLTESA ARKYYQEEPE ARLVGLSLED YLKRMLSDNE DATA SEQUENCE WGSTLEASML AKEMGITIII WTVXXSDEVE AGIKFGDGDV FTAVNLLHSG DATA SEQUENCE QTHFDALRIL PQFE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.945 174.900 0.075 0.000 0.946 -1 G CA 0.000 45.131 45.100 0.052 0.000 0.502 0 P HA 0.379 nan 4.420 nan 0.000 0.276 0 P C 0.723 178.105 177.300 0.137 0.000 1.230 0 P CA -0.198 62.957 63.100 0.092 0.000 0.776 0 P CB 0.899 32.636 31.700 0.061 0.000 0.888 1 M N 0.405 120.129 119.600 0.207 0.000 2.872 1 M HA -0.184 4.296 4.480 -0.000 0.000 0.200 1 M C -0.322 176.210 176.300 0.385 0.000 0.582 1 M CA 1.387 56.897 55.300 0.350 0.000 0.706 1 M CB -1.719 31.026 32.600 0.242 0.000 2.560 1 M HN 0.594 nan 8.290 nan 0.000 0.476 2 D N -1.197 119.360 120.400 0.260 0.000 2.571 2 D HA 0.130 4.770 4.640 -0.000 0.000 0.239 2 D C 0.772 177.152 176.300 0.133 0.000 1.267 2 D CA -0.432 53.689 54.000 0.201 0.000 0.823 2 D CB -0.681 40.192 40.800 0.122 0.000 1.056 2 D HN 0.396 nan 8.370 nan 0.000 0.494 3 F N 1.543 121.453 119.950 -0.067 0.000 2.087 3 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 3 F C 1.565 177.143 175.800 -0.369 0.000 1.100 3 F CA 1.659 59.500 58.000 -0.265 0.000 1.226 3 F CB -0.046 38.679 39.000 -0.459 0.000 0.983 3 F HN -0.012 nan 8.300 nan 0.000 0.479 4 L N -0.008 121.034 121.223 -0.302 0.000 2.362 4 L HA -0.142 4.197 4.340 -0.000 0.000 0.219 4 L C 2.335 179.123 176.870 -0.137 0.000 1.134 4 L CA 0.745 55.340 54.840 -0.409 0.000 0.807 4 L CB -0.598 41.169 42.059 -0.487 0.000 0.927 4 L HN 0.098 nan 8.230 nan 0.000 0.447 5 R N -0.704 119.856 120.500 0.099 0.000 2.276 5 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 5 R C 0.974 177.284 176.300 0.017 0.000 1.017 5 R CA 0.491 56.713 56.100 0.204 0.000 1.010 5 R CB 0.061 30.451 30.300 0.151 0.000 0.900 5 R HN 0.195 nan 8.270 nan 0.000 0.469 6 S N 0.771 116.375 115.700 -0.161 0.000 2.711 6 S HA 0.273 4.743 4.470 -0.000 0.000 0.247 6 S C 0.165 174.576 174.600 -0.315 0.000 1.079 6 S CA -0.397 57.684 58.200 -0.198 0.000 1.050 6 S CB 0.390 63.472 63.200 -0.197 0.000 0.885 6 S HN 0.106 nan 8.310 nan 0.000 0.498 7 L N 2.323 123.349 121.223 -0.328 0.000 2.499 7 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 7 L C -0.219 176.396 176.870 -0.424 0.000 1.195 7 L CA 0.099 54.672 54.840 -0.445 0.000 0.882 7 L CB 0.252 42.091 42.059 -0.368 0.000 1.133 7 L HN 0.102 nan 8.230 nan 0.000 0.483 8 D N 3.013 123.120 120.400 -0.489 0.000 2.373 8 D HA 0.247 4.886 4.640 -0.000 0.000 0.227 8 D C -0.927 175.118 176.300 -0.426 0.000 1.091 8 D CA -0.072 53.730 54.000 -0.329 0.000 0.840 8 D CB 0.855 41.538 40.800 -0.195 0.000 1.060 8 D HN 0.239 nan 8.370 nan 0.000 0.502 9 W N 1.433 122.697 121.300 -0.060 0.000 2.429 9 W HA 0.293 4.953 4.660 -0.000 0.000 0.314 9 W C 0.342 176.879 176.519 0.030 0.000 1.062 9 W CA -0.622 56.698 57.345 -0.042 0.000 1.211 9 W CB 1.414 30.766 29.460 -0.179 0.000 1.305 9 W HN -0.003 nan 8.180 nan 0.000 0.476 10 T N 3.260 117.993 114.554 0.299 0.000 2.795 10 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 10 T C -0.261 174.607 174.700 0.279 0.000 0.980 10 T CA -0.669 61.563 62.100 0.220 0.000 1.012 10 T CB 1.147 70.077 68.868 0.103 0.000 0.936 10 T HN 0.355 nan 8.240 nan 0.000 0.457 11 Q N 2.689 122.631 119.800 0.236 0.000 2.300 11 Q HA 0.170 4.510 4.340 -0.000 0.000 0.280 11 Q C 0.289 176.235 176.000 -0.089 0.000 1.033 11 Q CA -0.109 55.708 55.803 0.023 0.000 0.903 11 Q CB 0.518 29.271 28.738 0.025 0.000 1.195 11 Q HN 0.542 nan 8.270 nan 0.000 0.386 12 V N 5.330 125.108 119.914 -0.227 0.000 2.490 12 V HA 0.131 4.251 4.120 -0.000 0.000 0.238 12 V C 0.769 176.759 176.094 -0.174 0.000 1.056 12 V CA 1.087 63.286 62.300 -0.168 0.000 1.075 12 V CB 0.024 31.734 31.823 -0.188 0.000 0.746 12 V HN 0.833 nan 8.190 nan 0.000 0.479 13 I N -2.465 117.955 120.570 -0.250 0.000 3.264 13 I HA 0.845 5.015 4.170 -0.000 0.000 0.315 13 I C -0.094 175.856 176.117 -0.279 0.000 1.154 13 I CA -1.356 59.825 61.300 -0.200 0.000 0.962 13 I CB 1.833 39.746 38.000 -0.145 0.000 1.265 13 I HN 0.016 nan 8.210 nan 0.000 0.463 14 A N 1.773 124.481 122.820 -0.187 0.000 2.561 14 A HA 0.428 4.747 4.320 -0.000 0.000 0.251 14 A C 1.304 178.754 177.584 -0.223 0.000 1.062 14 A CA 0.858 52.792 52.037 -0.171 0.000 0.761 14 A CB -1.253 17.697 19.000 -0.083 0.000 0.986 14 A HN 2.065 nan 8.150 nan 0.000 0.510 15 G N 0.974 109.602 108.800 -0.286 0.000 2.176 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 15 G C 0.179 174.851 174.900 -0.380 0.000 0.979 15 G CA 0.701 45.682 45.100 -0.199 0.000 0.641 15 G HN 1.255 nan 8.290 nan 0.000 0.530 16 Q N -0.622 118.726 119.800 -0.752 0.000 2.356 16 Q HA 0.735 5.075 4.340 -0.000 0.000 0.270 16 Q C -1.220 174.185 176.000 -0.991 0.000 1.058 16 Q CA -1.022 54.357 55.803 -0.707 0.000 0.802 16 Q CB 1.490 29.960 28.738 -0.447 0.000 1.303 16 Q HN 0.331 nan 8.270 nan 0.000 0.444 17 Y N 0.479 120.586 120.300 -0.323 0.000 2.609 17 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 17 Y C -0.956 174.941 175.900 -0.005 0.000 1.058 17 Y CA -0.973 57.057 58.100 -0.117 0.000 1.055 17 Y CB 2.073 40.493 38.460 -0.067 0.000 1.292 17 Y HN 0.424 nan 8.280 nan 0.000 0.476 18 V N 0.783 120.888 119.914 0.319 0.000 2.914 18 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 18 V C -1.139 175.078 176.094 0.205 0.000 1.084 18 V CA -0.315 62.132 62.300 0.245 0.000 0.963 18 V CB 2.104 33.967 31.823 0.067 0.000 1.025 18 V HN 0.785 nan 8.190 nan 0.000 0.432 19 S N 3.933 119.609 115.700 -0.039 0.000 2.546 19 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 19 S C -0.995 173.531 174.600 -0.124 0.000 1.121 19 S CA -0.724 57.284 58.200 -0.321 0.000 0.887 19 S CB 1.617 64.151 63.200 -1.110 0.000 1.094 19 S HN 0.840 nan 8.310 nan 0.000 0.474 20 N N 3.612 122.266 118.700 -0.077 0.000 2.757 20 N HA 0.289 5.029 4.740 -0.000 0.000 0.296 20 N C -2.772 172.773 175.510 0.059 0.000 1.874 20 N CA -0.749 52.312 53.050 0.019 0.000 0.885 20 N CB 1.237 39.732 38.487 0.013 0.000 1.242 20 N HN 0.485 nan 8.380 nan 0.000 0.488 21 P HA 0.203 nan 4.420 nan 0.000 0.274 21 P C -0.283 177.210 177.300 0.322 0.000 1.237 21 P CA -0.192 63.061 63.100 0.254 0.000 0.793 21 P CB 1.472 33.405 31.700 0.387 0.000 0.977 22 R N 2.149 122.862 120.500 0.356 0.000 2.239 22 R HA 0.563 4.903 4.340 -0.000 0.000 0.332 22 R C -0.535 175.951 176.300 0.309 0.000 0.988 22 R CA -0.343 55.892 56.100 0.225 0.000 0.859 22 R CB 0.250 30.631 30.300 0.135 0.000 1.148 22 R HN 0.598 nan 8.270 nan 0.000 0.482 23 F N -0.886 119.061 119.950 -0.005 0.000 2.741 23 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 23 F C -1.399 174.375 175.800 -0.044 0.000 1.149 23 F CA -1.395 56.547 58.000 -0.097 0.000 0.930 23 F CB 1.220 40.062 39.000 -0.264 0.000 1.312 23 F HN 0.089 nan 8.300 nan 0.000 0.450 24 N N 2.503 121.238 118.700 0.057 0.000 2.455 24 N HA 0.280 5.020 4.740 -0.000 0.000 0.280 24 N C 0.933 176.508 175.510 0.109 0.000 1.055 24 N CA -0.523 52.506 53.050 -0.035 0.000 0.961 24 N CB 2.110 40.596 38.487 -0.002 0.000 1.121 24 N HN 0.570 nan 8.380 nan 0.000 0.476 25 I N 1.456 122.004 120.570 -0.036 0.000 2.194 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 25 I C 2.306 178.606 176.117 0.305 0.000 1.093 25 I CA 1.695 63.083 61.300 0.147 0.000 1.355 25 I CB -0.998 36.994 38.000 -0.013 0.000 1.046 25 I HN 0.534 nan 8.210 nan 0.000 0.413 26 S N -0.641 115.150 115.700 0.152 0.000 2.561 26 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 26 S C 1.318 175.962 174.600 0.073 0.000 0.977 26 S CA 0.417 58.692 58.200 0.124 0.000 0.926 26 S CB -0.192 63.047 63.200 0.064 0.000 0.769 26 S HN 0.338 nan 8.310 nan 0.000 0.533 27 D N 0.410 120.834 120.400 0.040 0.000 2.277 27 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 27 D C 0.589 176.618 176.300 -0.452 0.000 0.962 27 D CA 0.934 54.817 54.000 -0.195 0.000 0.865 27 D CB -0.049 40.585 40.800 -0.277 0.000 0.939 27 D HN 0.584 nan 8.370 nan 0.000 0.510 28 Y N -1.942 118.313 120.300 -0.076 0.000 2.423 28 Y HA 0.268 4.818 4.550 -0.000 0.000 0.257 28 Y C -0.036 175.620 175.900 -0.407 0.000 1.087 28 Y CA -0.259 57.576 58.100 -0.442 0.000 1.258 28 Y CB 0.753 38.666 38.460 -0.912 0.000 1.237 28 Y HN -0.249 nan 8.280 nan 0.000 0.517 29 F N 0.452 120.497 119.950 0.157 0.000 2.576 29 F HA 0.336 4.863 4.527 0.000 0.000 0.313 29 F C 0.008 175.872 175.800 0.106 0.000 1.078 29 F CA -1.639 56.441 58.000 0.133 0.000 0.921 29 F CB 1.391 40.448 39.000 0.095 0.000 1.232 29 F HN -0.293 nan 8.300 nan 0.000 0.459 30 E N 3.048 123.429 120.200 0.302 0.000 2.289 30 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 30 E C -0.961 175.757 176.600 0.198 0.000 1.032 30 E CA -0.310 56.209 56.400 0.199 0.000 0.854 30 E CB 0.743 30.535 29.700 0.153 0.000 1.046 30 E HN 0.536 nan 8.360 nan 0.000 0.409 31 I N 4.866 125.519 120.570 0.138 0.000 2.312 31 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 31 I C -0.454 175.715 176.117 0.087 0.000 1.031 31 I CA -0.738 60.625 61.300 0.106 0.000 1.293 31 I CB 1.347 39.396 38.000 0.081 0.000 1.403 31 I HN 0.291 nan 8.210 nan 0.000 0.484 32 V N 7.468 127.432 119.914 0.083 0.000 2.304 32 V HA 0.258 4.378 4.120 -0.000 0.000 0.262 32 V C 0.656 176.781 176.094 0.052 0.000 1.061 32 V CA -0.772 61.567 62.300 0.066 0.000 0.872 32 V CB 0.000 31.864 31.823 0.068 0.000 1.077 32 V HN 0.650 nan 8.190 nan 0.000 0.480 33 R N 3.729 124.258 120.500 0.049 0.000 2.570 33 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 33 R C -0.242 176.072 176.300 0.024 0.000 1.039 33 R CA -0.157 55.976 56.100 0.054 0.000 1.065 33 R CB 0.578 30.907 30.300 0.049 0.000 0.964 33 R HN 0.586 nan 8.270 nan 0.000 0.428 34 Q N 2.123 121.935 119.800 0.020 0.000 2.297 34 Q HA 0.414 4.754 4.340 -0.000 0.000 0.269 34 Q C -2.176 173.783 176.000 -0.069 0.000 1.051 34 Q CA -2.298 53.466 55.803 -0.064 0.000 0.869 34 Q CB 0.911 29.603 28.738 -0.077 0.000 1.346 34 Q HN 0.341 nan 8.270 nan 0.000 0.457 35 P HA -0.010 nan 4.420 nan 0.000 0.264 35 P C 0.659 177.963 177.300 0.006 0.000 1.183 35 P CA 0.335 63.350 63.100 -0.140 0.000 0.763 35 P CB 0.394 31.893 31.700 -0.335 0.000 0.807 36 G N 1.881 110.728 108.800 0.078 0.000 2.679 36 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 36 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 36 G C 0.167 175.138 174.900 0.118 0.000 1.137 36 G CA 0.016 45.203 45.100 0.145 0.000 0.787 36 G HN 0.651 nan 8.290 nan 0.000 0.534 37 D N -0.946 119.515 120.400 0.101 0.000 2.369 37 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 37 D C 1.681 178.060 176.300 0.132 0.000 1.271 37 D CA 0.041 54.116 54.000 0.124 0.000 0.942 37 D CB 0.328 41.199 40.800 0.118 0.000 1.129 37 D HN -0.108 nan 8.370 nan 0.000 0.476 38 G N -0.801 108.115 108.800 0.194 0.000 2.625 38 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 38 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 38 G C 0.725 175.745 174.900 0.202 0.000 1.132 38 G CA 0.030 45.317 45.100 0.312 0.000 0.782 38 G HN 0.487 nan 8.290 nan 0.000 0.538 39 N N 0.294 119.007 118.700 0.021 0.000 2.314 39 N HA -0.031 4.709 4.740 -0.000 0.000 0.200 39 N C 2.149 177.612 175.510 -0.078 0.000 1.135 39 N CA 0.630 53.585 53.050 -0.157 0.000 0.835 39 N CB -0.136 37.786 38.487 -0.943 0.000 0.989 39 N HN 0.524 nan 8.380 nan 0.000 0.478 40 C N -0.556 118.777 119.300 0.055 0.000 2.403 40 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 40 C C 2.394 177.384 174.990 0.000 0.000 1.248 40 C CA -0.022 59.031 59.018 0.057 0.000 1.762 40 C CB -1.866 25.813 27.740 -0.102 0.000 2.014 40 C HN 0.340 nan 8.230 nan 0.000 0.486 41 F N 1.785 121.614 119.950 -0.202 0.000 2.069 41 F HA -0.084 4.443 4.527 0.000 0.000 0.298 41 F C 2.310 177.788 175.800 -0.537 0.000 1.113 41 F CA 1.873 59.514 58.000 -0.600 0.000 1.214 41 F CB -0.676 37.769 39.000 -0.924 0.000 0.978 41 F HN 0.244 nan 8.300 nan 0.000 0.474 42 Y N -0.850 119.335 120.300 -0.192 0.000 2.314 42 Y HA -0.157 4.392 4.550 -0.000 0.000 0.293 42 Y C 2.763 178.541 175.900 -0.203 0.000 1.129 42 Y CA 1.454 59.406 58.100 -0.247 0.000 1.201 42 Y CB -1.110 37.313 38.460 -0.062 0.000 0.999 42 Y HN 0.148 nan 8.280 nan 0.000 0.541 43 H N -0.549 118.471 119.070 -0.083 0.000 2.352 43 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 43 H C 2.308 177.580 175.328 -0.093 0.000 1.097 43 H CA 1.719 57.730 56.048 -0.061 0.000 1.311 43 H CB -0.301 29.392 29.762 -0.115 0.000 1.377 43 H HN 0.268 nan 8.280 nan 0.000 0.504 44 S N 0.460 116.122 115.700 -0.064 0.000 2.368 44 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 44 S C 2.321 176.811 174.600 -0.185 0.000 1.029 44 S CA 0.692 58.811 58.200 -0.135 0.000 0.988 44 S CB -0.013 63.055 63.200 -0.219 0.000 0.838 44 S HN 0.234 nan 8.310 nan 0.000 0.462 45 I N 2.062 122.426 120.570 -0.344 0.000 2.226 45 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 45 I C 2.727 178.797 176.117 -0.078 0.000 1.100 45 I CA 1.291 62.426 61.300 -0.276 0.000 1.374 45 I CB -1.746 36.013 38.000 -0.403 0.000 1.057 45 I HN 0.232 nan 8.210 nan 0.000 0.413 46 A N 0.572 123.388 122.820 -0.007 0.000 1.933 46 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 46 A C 2.276 179.902 177.584 0.071 0.000 1.175 46 A CA 1.955 54.040 52.037 0.080 0.000 0.628 46 A CB -0.627 18.462 19.000 0.148 0.000 0.814 46 A HN 0.431 nan 8.150 nan 0.000 0.444 47 E N 0.141 120.376 120.200 0.058 0.000 2.085 47 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 47 E C 1.567 178.197 176.600 0.051 0.000 0.994 47 E CA 1.513 57.948 56.400 0.058 0.000 0.801 47 E CB -0.311 29.417 29.700 0.045 0.000 0.743 47 E HN 0.597 nan 8.360 nan 0.000 0.453 48 L N -0.471 120.772 121.223 0.034 0.000 2.585 48 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 48 L C 1.604 178.504 176.870 0.050 0.000 1.113 48 L CA 1.003 55.871 54.840 0.046 0.000 0.876 48 L CB 0.155 42.236 42.059 0.037 0.000 1.072 48 L HN 0.265 nan 8.230 nan 0.000 0.468 49 T N -4.934 109.649 114.554 0.049 0.000 2.958 49 T HA 0.301 4.651 4.350 -0.000 0.000 0.256 49 T C 0.611 175.353 174.700 0.069 0.000 0.983 49 T CA -0.196 61.941 62.100 0.062 0.000 0.924 49 T CB 0.265 69.174 68.868 0.067 0.000 1.136 49 T HN -0.028 nan 8.240 nan 0.000 0.506 50 M N 2.699 122.339 119.600 0.066 0.000 2.027 50 M HA 0.449 4.929 4.480 -0.000 0.000 0.329 50 M C -2.934 173.389 176.300 0.038 0.000 0.971 50 M CA -1.955 53.374 55.300 0.049 0.000 0.933 50 M CB 1.625 34.262 32.600 0.060 0.000 1.392 50 M HN -0.146 nan 8.290 nan 0.000 0.394 51 P HA 0.104 nan 4.420 nan 0.000 0.268 51 P C -0.565 176.749 177.300 0.022 0.000 1.205 51 P CA 0.303 63.420 63.100 0.028 0.000 0.771 51 P CB 0.245 31.959 31.700 0.023 0.000 0.858 52 N N -1.032 117.685 118.700 0.028 0.000 2.708 52 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 52 N C 0.093 175.620 175.510 0.029 0.000 1.017 52 N CA 0.624 53.690 53.050 0.027 0.000 0.742 52 N CB -0.996 37.502 38.487 0.018 0.000 0.943 52 N HN 0.554 nan 8.380 nan 0.000 0.539 53 K N -1.195 119.229 120.400 0.041 0.000 2.285 53 K HA 0.238 4.558 4.320 -0.000 0.000 0.255 53 K C 0.180 176.817 176.600 0.062 0.000 1.000 53 K CA 0.035 56.353 56.287 0.051 0.000 0.887 53 K CB 0.475 33.020 32.500 0.076 0.000 0.997 53 K HN -0.065 nan 8.250 nan 0.000 0.510 54 T N 0.374 114.973 114.554 0.076 0.000 2.923 54 T HA 0.075 4.425 4.350 -0.000 0.000 0.281 54 T C 0.416 175.205 174.700 0.149 0.000 0.995 54 T CA -0.723 61.429 62.100 0.087 0.000 0.985 54 T CB 1.153 70.062 68.868 0.069 0.000 1.114 54 T HN 0.605 nan 8.240 nan 0.000 0.548 55 D N 0.264 120.761 120.400 0.162 0.000 2.182 55 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 55 D C 0.677 177.306 176.300 0.549 0.000 0.986 55 D CA 1.546 55.710 54.000 0.274 0.000 0.847 55 D CB 0.004 40.919 40.800 0.191 0.000 0.942 55 D HN 0.396 nan 8.370 nan 0.000 0.467 56 H N -1.063 118.105 119.070 0.165 0.000 2.528 56 H HA 0.345 4.901 4.556 -0.000 0.000 0.256 56 H C 1.061 176.300 175.328 -0.148 0.000 1.204 56 H CA -0.648 55.423 56.048 0.038 0.000 0.955 56 H CB 0.315 30.067 29.762 -0.015 0.000 1.817 56 H HN -0.174 nan 8.280 nan 0.000 0.579 57 S N -0.084 115.690 115.700 0.123 0.000 2.465 57 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 57 S C 1.774 176.390 174.600 0.028 0.000 1.000 57 S CA 0.959 59.204 58.200 0.076 0.000 0.964 57 S CB -0.344 62.923 63.200 0.111 0.000 0.763 57 S HN 0.759 nan 8.310 nan 0.000 0.512 58 Y N 0.977 121.237 120.300 -0.068 0.000 2.384 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 58 Y C 1.988 177.789 175.900 -0.164 0.000 1.152 58 Y CA 1.363 59.370 58.100 -0.155 0.000 1.258 58 Y CB -1.068 37.161 38.460 -0.385 0.000 0.979 58 Y HN 0.345 nan 8.280 nan 0.000 0.549 59 H N -0.715 117.942 119.070 -0.687 0.000 2.387 59 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 59 H C 1.885 177.141 175.328 -0.121 0.000 1.099 59 H CA 1.969 57.762 56.048 -0.426 0.000 1.315 59 H CB -0.864 28.673 29.762 -0.375 0.000 1.380 59 H HN 0.593 nan 8.280 nan 0.000 0.513 60 Y N 1.554 121.840 120.300 -0.025 0.000 2.181 60 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 60 Y C 2.356 178.266 175.900 0.015 0.000 1.146 60 Y CA 0.869 58.969 58.100 0.001 0.000 1.164 60 Y CB -0.371 38.095 38.460 0.009 0.000 0.982 60 Y HN -0.013 nan 8.280 nan 0.000 0.515 61 I N 0.686 121.251 120.570 -0.008 0.000 2.226 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 61 I C 2.107 178.194 176.117 -0.050 0.000 1.100 61 I CA 1.567 62.845 61.300 -0.036 0.000 1.374 61 I CB -1.220 36.864 38.000 0.140 0.000 1.057 61 I HN 0.292 nan 8.210 nan 0.000 0.413 62 K N 0.457 120.793 120.400 -0.106 0.000 2.148 62 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 62 K C 2.211 178.728 176.600 -0.138 0.000 1.050 62 K CA 0.849 57.002 56.287 -0.224 0.000 0.942 62 K CB -0.122 32.161 32.500 -0.362 0.000 0.724 62 K HN 0.316 nan 8.250 nan 0.000 0.446 63 R N 0.837 121.258 120.500 -0.132 0.000 2.096 63 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 63 R C 2.311 178.521 176.300 -0.150 0.000 1.127 63 R CA 1.097 57.121 56.100 -0.126 0.000 0.968 63 R CB -0.406 29.834 30.300 -0.100 0.000 0.861 63 R HN 0.175 nan 8.270 nan 0.000 0.440 64 L N -0.015 121.063 121.223 -0.243 0.000 2.141 64 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 64 L C 2.215 179.060 176.870 -0.042 0.000 1.094 64 L CA 1.178 55.905 54.840 -0.188 0.000 0.763 64 L CB -0.532 41.364 42.059 -0.272 0.000 0.908 64 L HN 0.220 nan 8.230 nan 0.000 0.437 65 T N -1.017 113.537 114.554 0.001 0.000 2.821 65 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 65 T C 1.740 176.491 174.700 0.086 0.000 1.046 65 T CA 1.434 63.593 62.100 0.099 0.000 1.139 65 T CB -0.080 68.898 68.868 0.183 0.000 0.871 65 T HN 0.402 nan 8.240 nan 0.000 0.454 66 E N 0.825 121.036 120.200 0.018 0.000 2.051 66 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 66 E C 2.429 179.035 176.600 0.010 0.000 0.991 66 E CA 1.381 57.788 56.400 0.011 0.000 0.799 66 E CB -0.229 29.450 29.700 -0.035 0.000 0.748 66 E HN 0.379 nan 8.360 nan 0.000 0.449 67 S N -0.278 115.414 115.700 -0.012 0.000 2.368 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 67 S C 2.046 176.632 174.600 -0.024 0.000 1.030 67 S CA 1.387 59.572 58.200 -0.025 0.000 0.999 67 S CB -0.380 62.800 63.200 -0.033 0.000 0.844 67 S HN 0.452 nan 8.310 nan 0.000 0.459 68 A N 1.438 124.282 122.820 0.040 0.000 1.877 68 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 68 A C 2.496 180.142 177.584 0.103 0.000 1.186 68 A CA 1.991 54.107 52.037 0.132 0.000 0.620 68 A CB -1.465 17.672 19.000 0.228 0.000 0.822 68 A HN 0.801 nan 8.150 nan 0.000 0.443 69 A N -0.271 122.618 122.820 0.116 0.000 1.933 69 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 69 A C 2.206 179.819 177.584 0.049 0.000 1.175 69 A CA 1.483 53.593 52.037 0.123 0.000 0.628 69 A CB -0.484 18.617 19.000 0.170 0.000 0.814 69 A HN 0.559 nan 8.150 nan 0.000 0.444 70 R N -0.260 120.233 120.500 -0.011 0.000 2.120 70 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 70 R C 1.942 178.174 176.300 -0.113 0.000 1.123 70 R CA 1.564 57.637 56.100 -0.045 0.000 0.975 70 R CB -0.194 30.075 30.300 -0.051 0.000 0.866 70 R HN 0.533 nan 8.270 nan 0.000 0.446 71 K N -0.994 119.247 120.400 -0.265 0.000 2.166 71 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 71 K C 1.069 177.404 176.600 -0.442 0.000 1.052 71 K CA 1.033 57.014 56.287 -0.510 0.000 0.969 71 K CB 0.257 32.126 32.500 -1.052 0.000 0.761 71 K HN 0.189 nan 8.250 nan 0.000 0.459 72 Y N -1.854 118.465 120.300 0.033 0.000 2.430 72 Y HA 0.061 4.611 4.550 -0.000 0.000 0.254 72 Y C 1.810 177.711 175.900 0.002 0.000 1.088 72 Y CA -1.071 57.035 58.100 0.010 0.000 1.267 72 Y CB -0.432 38.030 38.460 0.004 0.000 1.204 72 Y HN 0.027 nan 8.280 nan 0.000 0.515 73 Y N 2.048 122.354 120.300 0.009 0.000 2.114 73 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 73 Y C 2.107 177.952 175.900 -0.091 0.000 1.165 73 Y CA 2.099 60.132 58.100 -0.112 0.000 1.148 73 Y CB -0.172 38.150 38.460 -0.230 0.000 0.972 73 Y HN 0.094 nan 8.280 nan 0.000 0.504 74 Q N -0.054 119.706 119.800 -0.066 0.000 2.291 74 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 74 Q C 1.483 177.388 176.000 -0.158 0.000 0.976 74 Q CA 1.796 57.508 55.803 -0.152 0.000 0.875 74 Q CB -0.254 28.471 28.738 -0.022 0.000 0.927 74 Q HN 0.690 nan 8.270 nan 0.000 0.450 75 E N 0.430 120.576 120.200 -0.090 0.000 2.474 75 E HA 0.036 4.385 4.350 -0.000 0.000 0.195 75 E C -0.256 176.290 176.600 -0.090 0.000 1.039 75 E CA -0.173 56.189 56.400 -0.064 0.000 0.881 75 E CB 0.510 30.212 29.700 0.003 0.000 0.970 75 E HN 0.204 nan 8.360 nan 0.000 0.486 76 E N 1.164 121.277 120.200 -0.146 0.000 2.290 76 E HA 0.025 4.375 4.350 -0.000 0.000 0.277 76 E C -1.848 174.656 176.600 -0.161 0.000 1.035 76 E CA -1.744 54.571 56.400 -0.143 0.000 0.873 76 E CB 0.947 30.547 29.700 -0.166 0.000 1.029 76 E HN 0.007 nan 8.360 nan 0.000 0.419 77 P HA -0.136 nan 4.420 nan 0.000 0.218 77 P C 0.881 178.123 177.300 -0.097 0.000 1.148 77 P CA 1.128 64.173 63.100 -0.092 0.000 0.822 77 P CB 0.369 32.032 31.700 -0.062 0.000 0.784 78 E N -0.760 119.386 120.200 -0.089 0.000 2.347 78 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 78 E C 1.997 178.526 176.600 -0.118 0.000 1.008 78 E CA 0.561 56.917 56.400 -0.073 0.000 0.852 78 E CB -0.354 29.321 29.700 -0.042 0.000 0.783 78 E HN 0.139 nan 8.360 nan 0.000 0.505 79 A N 1.508 124.182 122.820 -0.244 0.000 1.948 79 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 79 A C 1.990 179.423 177.584 -0.251 0.000 1.177 79 A CA 1.248 53.020 52.037 -0.441 0.000 0.636 79 A CB -0.374 18.007 19.000 -1.032 0.000 0.815 79 A HN 0.128 nan 8.150 nan 0.000 0.449 80 R N -0.605 119.786 120.500 -0.182 0.000 2.152 80 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 80 R C 1.840 178.111 176.300 -0.048 0.000 1.117 80 R CA 1.275 57.314 56.100 -0.103 0.000 0.981 80 R CB -0.450 29.799 30.300 -0.085 0.000 0.870 80 R HN 0.545 nan 8.270 nan 0.000 0.451 81 L N -0.097 121.105 121.223 -0.037 0.000 2.156 81 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 81 L C 2.271 179.157 176.870 0.026 0.000 1.095 81 L CA 0.605 55.443 54.840 -0.003 0.000 0.770 81 L CB -0.303 41.757 42.059 0.001 0.000 0.914 81 L HN -0.012 nan 8.230 nan 0.000 0.439 82 V N 0.104 120.047 119.914 0.047 0.000 2.323 82 V HA -0.052 4.068 4.120 -0.000 0.000 0.244 82 V C 1.780 177.938 176.094 0.107 0.000 1.041 82 V CA 1.688 64.056 62.300 0.113 0.000 1.025 82 V CB -0.844 31.114 31.823 0.226 0.000 0.656 82 V HN 0.700 nan 8.190 nan 0.000 0.451 83 G N -0.106 108.749 108.800 0.091 0.000 2.136 83 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 83 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 83 G C -0.076 174.887 174.900 0.106 0.000 0.989 83 G CA 0.378 45.521 45.100 0.071 0.000 0.682 83 G HN 0.434 nan 8.290 nan 0.000 0.522 84 L N 1.074 122.409 121.223 0.186 0.000 2.334 84 L HA 0.682 5.022 4.340 -0.000 0.000 0.272 84 L C 1.353 178.364 176.870 0.235 0.000 1.020 84 L CA -0.548 54.402 54.840 0.183 0.000 0.812 84 L CB 1.761 43.934 42.059 0.190 0.000 1.264 84 L HN 0.361 nan 8.230 nan 0.000 0.439 85 S N 0.721 116.512 115.700 0.152 0.000 2.580 85 S HA 0.038 4.508 4.470 -0.000 0.000 0.266 85 S C 0.895 175.574 174.600 0.131 0.000 1.354 85 S CA -0.526 57.763 58.200 0.149 0.000 1.008 85 S CB 0.756 64.003 63.200 0.078 0.000 0.898 85 S HN 0.595 nan 8.310 nan 0.000 0.555 86 L N 0.756 122.050 121.223 0.118 0.000 2.043 86 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 86 L C 2.392 179.234 176.870 -0.047 0.000 1.075 86 L CA 1.982 56.788 54.840 -0.057 0.000 0.752 86 L CB -1.050 41.034 42.059 0.043 0.000 0.891 86 L HN 0.752 nan 8.230 nan 0.000 0.432 87 E N -0.189 120.009 120.200 -0.004 0.000 2.072 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 87 E C 1.993 178.576 176.600 -0.028 0.000 0.985 87 E CA 1.298 57.688 56.400 -0.017 0.000 0.801 87 E CB -0.431 29.265 29.700 -0.007 0.000 0.750 87 E HN 0.588 nan 8.360 nan 0.000 0.452 88 D N -0.130 120.267 120.400 -0.006 0.000 2.144 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 88 D C 1.875 178.154 176.300 -0.036 0.000 0.978 88 D CA 0.624 54.617 54.000 -0.012 0.000 0.833 88 D CB -0.338 40.473 40.800 0.019 0.000 0.961 88 D HN 0.226 nan 8.370 nan 0.000 0.470 89 Y N 1.546 121.749 120.300 -0.161 0.000 2.128 89 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 89 Y C 2.136 177.912 175.900 -0.205 0.000 1.154 89 Y CA 1.407 59.363 58.100 -0.240 0.000 1.149 89 Y CB -0.435 37.654 38.460 -0.619 0.000 0.976 89 Y HN -0.099 nan 8.280 nan 0.000 0.505 90 L N 0.159 121.219 121.223 -0.271 0.000 2.056 90 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 90 L C 2.475 179.192 176.870 -0.255 0.000 1.078 90 L CA 1.629 56.297 54.840 -0.288 0.000 0.749 90 L CB -0.539 41.456 42.059 -0.106 0.000 0.901 90 L HN 0.178 nan 8.230 nan 0.000 0.433 91 K N -0.224 120.073 120.400 -0.173 0.000 2.063 91 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 91 K C 2.248 178.758 176.600 -0.150 0.000 1.048 91 K CA 1.382 57.593 56.287 -0.128 0.000 0.928 91 K CB -0.184 32.267 32.500 -0.082 0.000 0.713 91 K HN 0.211 nan 8.250 nan 0.000 0.442 92 R N 0.845 121.231 120.500 -0.190 0.000 2.062 92 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 92 R C 2.448 178.614 176.300 -0.222 0.000 1.136 92 R CA 1.210 57.205 56.100 -0.176 0.000 0.948 92 R CB -0.159 30.047 30.300 -0.158 0.000 0.845 92 R HN 0.115 nan 8.270 nan 0.000 0.430 93 M N 0.961 120.312 119.600 -0.414 0.000 2.108 93 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 93 M C 1.695 177.862 176.300 -0.222 0.000 1.066 93 M CA 1.731 56.805 55.300 -0.378 0.000 1.107 93 M CB -0.357 31.806 32.600 -0.728 0.000 1.356 93 M HN 0.299 nan 8.290 nan 0.000 0.406 94 L N 0.136 121.232 121.223 -0.212 0.000 2.552 94 L HA 0.006 4.345 4.340 -0.000 0.000 0.227 94 L C 0.788 177.611 176.870 -0.078 0.000 1.146 94 L CA -0.409 54.346 54.840 -0.142 0.000 0.858 94 L CB -0.320 41.666 42.059 -0.122 0.000 0.969 94 L HN 0.096 nan 8.230 nan 0.000 0.451 95 S N 0.024 115.682 115.700 -0.070 0.000 2.562 95 S HA -0.001 4.469 4.470 -0.000 0.000 0.281 95 S C 0.093 174.704 174.600 0.018 0.000 1.333 95 S CA -0.518 57.668 58.200 -0.024 0.000 1.052 95 S CB 0.752 63.933 63.200 -0.032 0.000 0.884 95 S HN 0.124 nan 8.310 nan 0.000 0.506 96 D N 1.901 122.334 120.400 0.055 0.000 2.455 96 D HA 0.034 4.674 4.640 -0.000 0.000 0.241 96 D C 0.577 176.927 176.300 0.083 0.000 1.138 96 D CA 0.785 54.843 54.000 0.097 0.000 0.877 96 D CB 0.045 40.919 40.800 0.124 0.000 1.187 96 D HN 0.540 nan 8.370 nan 0.000 0.451 97 N N 0.658 119.414 118.700 0.093 0.000 2.909 97 N HA -0.249 4.491 4.740 -0.000 0.000 0.242 97 N C -0.500 175.135 175.510 0.208 0.000 0.975 97 N CA 0.693 53.830 53.050 0.146 0.000 0.921 97 N CB -1.114 37.456 38.487 0.138 0.000 1.112 97 N HN 0.551 nan 8.380 nan 0.000 0.581 98 E N 0.822 121.117 120.200 0.158 0.000 2.259 98 E HA 0.123 4.473 4.350 -0.000 0.000 0.281 98 E C -0.322 176.490 176.600 0.354 0.000 1.037 98 E CA -0.396 56.097 56.400 0.155 0.000 0.854 98 E CB 0.280 30.012 29.700 0.054 0.000 1.051 98 E HN 0.033 nan 8.360 nan 0.000 0.409 99 W N 3.526 124.882 121.300 0.094 0.000 2.223 99 W HA 0.337 4.997 4.660 0.000 0.000 0.334 99 W C 1.047 177.607 176.519 0.068 0.000 1.334 99 W CA -0.440 56.972 57.345 0.112 0.000 1.246 99 W CB 0.231 29.747 29.460 0.093 0.000 1.184 99 W HN 0.624 nan 8.180 nan 0.000 0.563 100 G N 1.609 110.493 108.800 0.141 0.000 2.588 100 G HA2 0.593 4.553 3.960 -0.000 0.000 0.281 100 G HA3 0.593 4.553 3.960 -0.000 0.000 0.281 100 G C -0.525 174.032 174.900 -0.572 0.000 1.236 100 G CA -0.120 44.696 45.100 -0.473 0.000 0.969 100 G HN 0.611 nan 8.290 nan 0.000 0.504 101 S N -3.109 111.941 115.700 -1.084 0.000 2.655 101 S HA 0.386 4.856 4.470 -0.000 0.000 0.266 101 S C 1.106 175.315 174.600 -0.652 0.000 1.149 101 S CA 0.461 58.343 58.200 -0.531 0.000 0.818 101 S CB 0.762 63.863 63.200 -0.164 0.000 1.130 101 S HN 1.167 nan 8.310 nan 0.000 0.476 102 T N -0.090 114.289 114.554 -0.291 0.000 2.822 102 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 102 T C 1.735 176.175 174.700 -0.433 0.000 1.064 102 T CA 1.696 63.610 62.100 -0.309 0.000 1.131 102 T CB -0.715 68.173 68.868 0.033 0.000 0.858 102 T HN 0.692 nan 8.240 nan 0.000 0.483 103 L N 1.479 122.547 121.223 -0.258 0.000 2.056 103 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 103 L C 2.268 179.021 176.870 -0.195 0.000 1.078 103 L CA 1.772 56.507 54.840 -0.175 0.000 0.749 103 L CB -0.818 41.213 42.059 -0.047 0.000 0.901 103 L HN 0.067 nan 8.230 nan 0.000 0.433 104 E N 0.156 120.220 120.200 -0.226 0.000 2.150 104 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 104 E C 2.223 178.746 176.600 -0.129 0.000 0.985 104 E CA 1.228 57.563 56.400 -0.108 0.000 0.814 104 E CB -0.547 29.111 29.700 -0.071 0.000 0.752 104 E HN 0.618 nan 8.360 nan 0.000 0.466 105 A N 0.402 123.022 122.820 -0.333 0.000 1.877 105 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 105 A C 2.322 179.557 177.584 -0.582 0.000 1.186 105 A CA 1.876 53.687 52.037 -0.377 0.000 0.620 105 A CB -0.912 17.681 19.000 -0.678 0.000 0.822 105 A HN 0.269 nan 8.150 nan 0.000 0.443 106 S N -0.743 114.470 115.700 -0.812 0.000 2.359 106 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 106 S C 2.119 176.609 174.600 -0.182 0.000 1.035 106 S CA 1.941 59.895 58.200 -0.410 0.000 1.018 106 S CB -0.431 62.643 63.200 -0.211 0.000 0.876 106 S HN 0.539 nan 8.310 nan 0.000 0.448 107 M N 0.278 119.800 119.600 -0.129 0.000 2.200 107 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 107 M C 2.117 178.428 176.300 0.017 0.000 1.066 107 M CA 1.118 56.408 55.300 -0.016 0.000 1.127 107 M CB -0.436 32.232 32.600 0.114 0.000 1.379 107 M HN 0.310 nan 8.290 nan 0.000 0.420 108 L N -0.102 121.127 121.223 0.009 0.000 2.156 108 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 108 L C 2.840 179.711 176.870 0.003 0.000 1.095 108 L CA 0.780 55.639 54.840 0.033 0.000 0.770 108 L CB -0.719 41.367 42.059 0.046 0.000 0.914 108 L HN 0.275 nan 8.230 nan 0.000 0.439 109 A N 0.280 123.082 122.820 -0.030 0.000 1.902 109 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 109 A C 2.318 179.880 177.584 -0.036 0.000 1.181 109 A CA 1.702 53.731 52.037 -0.012 0.000 0.623 109 A CB -0.292 18.727 19.000 0.031 0.000 0.818 109 A HN 0.325 nan 8.150 nan 0.000 0.443 110 K N -0.849 119.485 120.400 -0.110 0.000 2.025 110 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 110 K C 2.159 178.759 176.600 -0.000 0.000 1.049 110 K CA 1.525 57.698 56.287 -0.189 0.000 0.933 110 K CB -0.107 31.982 32.500 -0.684 0.000 0.714 110 K HN 0.510 nan 8.250 nan 0.000 0.438 111 E N 0.949 121.210 120.200 0.101 0.000 2.072 111 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 111 E C 1.686 178.343 176.600 0.096 0.000 0.985 111 E CA 1.408 57.916 56.400 0.181 0.000 0.801 111 E CB 0.115 29.921 29.700 0.177 0.000 0.750 111 E HN 0.199 nan 8.360 nan 0.000 0.452 112 M N -1.600 118.036 119.600 0.061 0.000 2.465 112 M HA 0.254 4.734 4.480 -0.000 0.000 0.249 112 M C 1.256 177.585 176.300 0.049 0.000 1.130 112 M CA 0.656 55.988 55.300 0.054 0.000 1.067 112 M CB 0.805 33.433 32.600 0.046 0.000 1.394 112 M HN 0.298 nan 8.290 nan 0.000 0.483 113 G N 2.619 111.441 108.800 0.037 0.000 2.155 113 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 113 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 113 G C 0.220 175.135 174.900 0.025 0.000 0.983 113 G CA 0.539 45.656 45.100 0.029 0.000 0.676 113 G HN 0.617 nan 8.290 nan 0.000 0.528 114 I N -2.261 118.324 120.570 0.025 0.000 2.934 114 I HA 0.804 4.974 4.170 -0.000 0.000 0.315 114 I C 0.214 176.342 176.117 0.017 0.000 0.997 114 I CA -0.773 60.542 61.300 0.025 0.000 1.184 114 I CB 1.507 39.523 38.000 0.027 0.000 1.400 114 I HN -0.036 nan 8.210 nan 0.000 0.549 115 T N 4.319 118.880 114.554 0.013 0.000 2.797 115 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 115 T C -0.261 174.446 174.700 0.012 0.000 0.991 115 T CA -0.252 61.847 62.100 -0.001 0.000 0.979 115 T CB 1.158 69.997 68.868 -0.048 0.000 0.943 115 T HN 0.370 nan 8.240 nan 0.000 0.444 116 I N 3.596 124.196 120.570 0.050 0.000 2.465 116 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 116 I C -0.598 175.559 176.117 0.067 0.000 1.014 116 I CA -0.843 60.498 61.300 0.067 0.000 1.093 116 I CB 1.793 39.843 38.000 0.083 0.000 1.267 116 I HN 0.442 nan 8.210 nan 0.000 0.431 117 I N 6.801 127.359 120.570 -0.020 0.000 2.406 117 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 117 I C -0.516 175.507 176.117 -0.157 0.000 0.999 117 I CA -0.523 60.663 61.300 -0.189 0.000 1.124 117 I CB 1.891 39.696 38.000 -0.326 0.000 1.289 117 I HN 0.356 nan 8.210 nan 0.000 0.441 118 I N 5.340 125.843 120.570 -0.113 0.000 2.328 118 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 118 I C -0.994 175.068 176.117 -0.092 0.000 1.012 118 I CA -0.378 60.947 61.300 0.041 0.000 1.195 118 I CB 0.732 38.883 38.000 0.252 0.000 1.350 118 I HN 0.462 nan 8.210 nan 0.000 0.464 119 W N 5.077 126.460 121.300 0.139 0.000 2.338 119 W HA 0.393 5.053 4.660 -0.000 0.000 0.307 119 W C 0.682 177.252 176.519 0.085 0.000 1.167 119 W CA -0.420 56.974 57.345 0.081 0.000 1.208 119 W CB 1.278 30.728 29.460 -0.016 0.000 1.228 119 W HN 0.284 nan 8.180 nan 0.000 0.499 120 T N 3.799 118.523 114.554 0.284 0.000 2.823 120 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 120 T C -0.433 174.344 174.700 0.127 0.000 0.998 120 T CA -0.553 61.676 62.100 0.215 0.000 0.994 120 T CB 0.463 69.450 68.868 0.198 0.000 0.960 120 T HN 0.352 nan 8.240 nan 0.000 0.448 125 D N -0.426 119.946 120.400 -0.046 0.000 2.525 125 D HA 0.263 4.903 4.640 -0.000 0.000 0.229 125 D C 0.062 176.299 176.300 -0.104 0.000 1.202 125 D CA -0.177 53.787 54.000 -0.059 0.000 0.828 125 D CB 0.063 40.841 40.800 -0.037 0.000 1.008 125 D HN 0.508 nan 8.370 nan 0.000 0.493 126 E N 0.760 120.903 120.200 -0.095 0.000 2.257 126 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 126 E C -0.508 175.998 176.600 -0.157 0.000 1.049 126 E CA -0.569 55.755 56.400 -0.126 0.000 0.876 126 E CB 1.074 30.731 29.700 -0.073 0.000 1.035 126 E HN -0.071 nan 8.360 nan 0.000 0.419 127 V N 5.575 125.311 119.914 -0.296 0.000 2.585 127 V HA -0.020 4.100 4.120 -0.000 0.000 0.296 127 V C 1.474 177.518 176.094 -0.084 0.000 1.035 127 V CA 0.680 62.825 62.300 -0.257 0.000 1.084 127 V CB 1.061 32.532 31.823 -0.587 0.000 0.953 127 V HN 0.919 nan 8.190 nan 0.000 0.483 128 E N 3.714 123.915 120.200 0.002 0.000 2.127 128 E HA 0.373 4.723 4.350 -0.000 0.000 0.191 128 E C 0.562 177.202 176.600 0.068 0.000 0.964 128 E CA 0.867 57.286 56.400 0.031 0.000 0.832 128 E CB 0.528 30.249 29.700 0.036 0.000 0.790 128 E HN 0.858 nan 8.360 nan 0.000 0.465 129 A N -0.295 122.595 122.820 0.117 0.000 2.612 129 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 129 A C -0.596 177.096 177.584 0.179 0.000 1.075 129 A CA -0.329 51.781 52.037 0.121 0.000 0.680 129 A CB 1.545 20.582 19.000 0.061 0.000 1.279 129 A HN 0.178 nan 8.150 nan 0.000 0.411 130 G N 0.472 109.302 108.800 0.051 0.000 2.415 130 G HA2 0.586 4.546 3.960 -0.000 0.000 0.327 130 G HA3 0.586 4.546 3.960 -0.000 0.000 0.327 130 G C -0.910 173.952 174.900 -0.064 0.000 1.182 130 G CA -0.360 44.547 45.100 -0.321 0.000 0.924 130 G HN 0.466 nan 8.290 nan 0.000 0.470 131 I N 1.302 121.780 120.570 -0.153 0.000 2.406 131 I HA 0.429 4.598 4.170 -0.000 0.000 0.290 131 I C -0.083 175.791 176.117 -0.405 0.000 0.999 131 I CA -1.120 60.069 61.300 -0.185 0.000 1.124 131 I CB 1.694 39.587 38.000 -0.179 0.000 1.289 131 I HN 0.455 nan 8.210 nan 0.000 0.441 132 K N 6.188 126.253 120.400 -0.558 0.000 2.292 132 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 132 K C -1.702 174.475 176.600 -0.705 0.000 0.940 132 K CA -0.360 55.533 56.287 -0.655 0.000 0.811 132 K CB 1.257 33.097 32.500 -1.100 0.000 1.120 132 K HN 0.255 nan 8.250 nan 0.000 0.428 133 F N 2.940 122.795 119.950 -0.159 0.000 2.402 133 F HA 0.575 5.102 4.527 -0.000 0.000 0.355 133 F C 0.732 176.474 175.800 -0.097 0.000 1.123 133 F CA -0.066 57.867 58.000 -0.111 0.000 1.021 133 F CB 1.924 40.866 39.000 -0.096 0.000 1.160 133 F HN 0.804 nan 8.300 nan 0.000 0.451 134 G N 2.879 111.717 108.800 0.063 0.000 2.555 134 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 134 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 134 G C -0.598 174.306 174.900 0.006 0.000 1.275 134 G CA -0.885 44.234 45.100 0.031 0.000 0.871 134 G HN 0.470 nan 8.290 nan 0.000 0.603 135 D N 0.048 120.431 120.400 -0.029 0.000 2.369 135 D HA 0.289 4.929 4.640 -0.000 0.000 0.211 135 D C 1.634 177.827 176.300 -0.179 0.000 1.077 135 D CA 0.970 54.903 54.000 -0.110 0.000 0.842 135 D CB 0.311 41.090 40.800 -0.034 0.000 0.947 135 D HN 0.759 nan 8.370 nan 0.000 0.509 136 G N 0.765 109.482 108.800 -0.138 0.000 2.616 136 G HA2 0.314 4.274 3.960 -0.000 0.000 0.268 136 G HA3 0.314 4.274 3.960 -0.000 0.000 0.268 136 G C 0.042 174.855 174.900 -0.146 0.000 1.213 136 G CA -0.406 44.636 45.100 -0.097 0.000 0.926 136 G HN 0.060 nan 8.290 nan 0.000 0.523 137 D N -2.069 118.314 120.400 -0.029 0.000 2.478 137 D HA 0.198 4.838 4.640 -0.000 0.000 0.263 137 D C 1.278 177.616 176.300 0.065 0.000 1.153 137 D CA -0.618 53.397 54.000 0.026 0.000 1.038 137 D CB 1.116 42.014 40.800 0.163 0.000 1.120 137 D HN 0.222 nan 8.370 nan 0.000 0.564 138 V N -0.408 119.551 119.914 0.075 0.000 2.594 138 V HA -0.144 3.975 4.120 -0.000 0.000 0.253 138 V C 1.470 177.544 176.094 -0.033 0.000 1.069 138 V CA 1.460 63.791 62.300 0.051 0.000 1.082 138 V CB -0.874 30.965 31.823 0.028 0.000 0.680 138 V HN 0.529 nan 8.190 nan 0.000 0.469 139 F N 1.124 121.165 119.950 0.153 0.000 2.407 139 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 139 F C 2.278 178.144 175.800 0.111 0.000 1.097 139 F CA 1.474 59.548 58.000 0.124 0.000 1.422 139 F CB -0.585 38.465 39.000 0.085 0.000 1.067 139 F HN 0.394 nan 8.300 nan 0.000 0.539 140 T N -2.871 111.828 114.554 0.242 0.000 3.085 140 T HA 0.604 4.953 4.350 -0.000 0.000 0.264 140 T C 0.605 175.376 174.700 0.118 0.000 1.019 140 T CA -0.044 62.153 62.100 0.160 0.000 0.910 140 T CB -0.435 68.505 68.868 0.121 0.000 1.059 140 T HN 0.085 nan 8.240 nan 0.000 0.542 141 A N 1.107 123.999 122.820 0.120 0.000 2.366 141 A HA 0.615 4.935 4.320 -0.000 0.000 0.249 141 A C 0.265 177.918 177.584 0.115 0.000 1.084 141 A CA -0.468 51.623 52.037 0.090 0.000 0.794 141 A CB 0.378 19.423 19.000 0.075 0.000 1.034 141 A HN 0.349 nan 8.150 nan 0.000 0.491 142 V N 4.016 123.975 119.914 0.075 0.000 2.356 142 V HA 0.073 4.193 4.120 -0.000 0.000 0.258 142 V C 0.015 176.156 176.094 0.079 0.000 1.065 142 V CA -0.365 61.972 62.300 0.062 0.000 0.935 142 V CB -0.321 31.504 31.823 0.004 0.000 1.061 142 V HN 0.775 nan 8.190 nan 0.000 0.484 143 N N 6.303 125.090 118.700 0.145 0.000 2.419 143 N HA 0.468 5.208 4.740 -0.000 0.000 0.264 143 N C -0.750 174.836 175.510 0.126 0.000 1.031 143 N CA -0.274 52.892 53.050 0.194 0.000 0.951 143 N CB 2.067 40.721 38.487 0.280 0.000 1.101 143 N HN 0.474 nan 8.380 nan 0.000 0.488 144 L N 1.991 123.303 121.223 0.148 0.000 2.334 144 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 144 L C -0.407 176.623 176.870 0.267 0.000 1.013 144 L CA -1.086 53.847 54.840 0.155 0.000 0.816 144 L CB 1.852 43.982 42.059 0.117 0.000 1.278 144 L HN 0.224 nan 8.230 nan 0.000 0.431 145 L N 1.943 123.309 121.223 0.238 0.000 2.287 145 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 145 L C -0.656 176.358 176.870 0.240 0.000 1.022 145 L CA -0.105 54.867 54.840 0.220 0.000 0.814 145 L CB 1.007 43.127 42.059 0.103 0.000 1.217 145 L HN 0.462 nan 8.230 nan 0.000 0.420 146 H N 3.406 122.530 119.070 0.090 0.000 2.541 146 H HA 0.731 5.287 4.556 -0.000 0.000 0.316 146 H C -0.802 174.459 175.328 -0.112 0.000 1.043 146 H CA 0.051 55.998 56.048 -0.168 0.000 1.232 146 H CB 0.931 30.596 29.762 -0.163 0.000 1.406 146 H HN 0.737 nan 8.280 nan 0.000 0.469 147 S N 2.483 117.890 115.700 -0.488 0.000 2.632 147 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 147 S C 0.863 175.238 174.600 -0.374 0.000 1.115 147 S CA -0.516 57.496 58.200 -0.312 0.000 0.889 147 S CB 1.464 64.591 63.200 -0.123 0.000 1.116 147 S HN 1.235 nan 8.310 nan 0.000 0.486 148 G N 0.892 109.552 108.800 -0.233 0.000 2.212 148 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 148 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 148 G C 0.517 175.302 174.900 -0.192 0.000 1.002 148 G CA 0.856 45.849 45.100 -0.178 0.000 0.729 148 G HN 1.221 nan 8.290 nan 0.000 0.517 149 Q N -3.182 116.449 119.800 -0.282 0.000 2.305 149 Q HA -0.312 4.028 4.340 -0.000 0.000 0.203 149 Q C 1.416 177.313 176.000 -0.172 0.000 0.663 149 Q CA 2.424 58.144 55.803 -0.138 0.000 1.389 149 Q CB -2.084 26.669 28.738 0.025 0.000 1.566 149 Q HN 1.555 nan 8.270 nan 0.000 0.755 150 T N -4.634 109.685 114.554 -0.391 0.000 3.407 150 T HA 0.318 4.668 4.350 -0.000 0.000 0.308 150 T C -0.575 173.736 174.700 -0.649 0.000 0.919 150 T CA 0.106 61.953 62.100 -0.421 0.000 0.960 150 T CB 0.371 69.131 68.868 -0.180 0.000 1.193 150 T HN 0.377 nan 8.240 nan 0.000 0.568 151 H N -0.217 118.388 119.070 -0.775 0.000 2.954 151 H HA 0.640 5.196 4.556 -0.000 0.000 0.361 151 H C -2.089 172.893 175.328 -0.576 0.000 1.122 151 H CA -0.999 54.706 56.048 -0.572 0.000 1.217 151 H CB 1.264 30.805 29.762 -0.369 0.000 1.776 151 H HN 0.117 nan 8.280 nan 0.000 0.533 152 F N 2.702 122.267 119.950 -0.642 0.000 2.495 152 F HA 0.419 4.946 4.527 -0.000 0.000 0.327 152 F C -0.086 175.443 175.800 -0.451 0.000 1.103 152 F CA -0.441 57.350 58.000 -0.348 0.000 0.949 152 F CB 1.702 40.612 39.000 -0.150 0.000 1.142 152 F HN 0.475 nan 8.300 nan 0.000 0.457 153 D N 0.751 121.170 120.400 0.031 0.000 2.493 153 D HA 0.625 5.265 4.640 -0.000 0.000 0.239 153 D C -0.909 175.423 176.300 0.054 0.000 1.049 153 D CA -0.592 53.422 54.000 0.024 0.000 1.008 153 D CB 2.432 43.275 40.800 0.070 0.000 1.398 153 D HN 0.561 nan 8.370 nan 0.000 0.513 154 A N 0.702 123.542 122.820 0.033 0.000 2.293 154 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 154 A C -0.547 177.076 177.584 0.066 0.000 1.119 154 A CA -0.363 51.696 52.037 0.037 0.000 0.823 154 A CB 0.486 19.503 19.000 0.028 0.000 1.097 154 A HN 0.458 nan 8.150 nan 0.000 0.491 155 L N 1.316 122.585 121.223 0.077 0.000 2.381 155 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 155 L C 0.053 177.076 176.870 0.254 0.000 0.997 155 L CA -0.510 54.400 54.840 0.116 0.000 0.818 155 L CB 2.087 44.065 42.059 -0.134 0.000 1.310 155 L HN 0.755 nan 8.230 nan 0.000 0.416 156 R N 2.363 123.072 120.500 0.348 0.000 2.561 156 R HA 0.560 4.900 4.340 -0.000 0.000 0.297 156 R C -0.816 175.728 176.300 0.406 0.000 0.969 156 R CA -0.910 55.395 56.100 0.343 0.000 0.879 156 R CB 2.435 32.859 30.300 0.207 0.000 1.178 156 R HN 0.514 nan 8.270 nan 0.000 0.445 157 I N 4.059 124.817 120.570 0.315 0.000 2.752 157 I HA -0.094 4.075 4.170 -0.000 0.000 0.289 157 I C 0.643 176.844 176.117 0.140 0.000 1.197 157 I CA 0.331 61.660 61.300 0.048 0.000 1.432 157 I CB 0.265 38.293 38.000 0.046 0.000 1.359 157 I HN 0.350 nan 8.210 nan 0.000 0.571 158 L N 8.691 130.015 121.223 0.168 0.000 2.461 158 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 158 L C -1.197 175.720 176.870 0.079 0.000 1.197 158 L CA -1.212 53.719 54.840 0.152 0.000 0.836 158 L CB 0.145 42.311 42.059 0.179 0.000 1.105 158 L HN 0.449 nan 8.230 nan 0.000 0.477 159 P HA -0.222 nan 4.420 nan 0.000 0.216 159 P C 1.153 178.377 177.300 -0.127 0.000 1.150 159 P CA 1.030 64.110 63.100 -0.034 0.000 0.837 159 P CB -0.033 31.643 31.700 -0.041 0.000 0.786 160 Q N -1.117 118.481 119.800 -0.335 0.000 2.437 160 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 160 Q C 0.976 176.683 176.000 -0.488 0.000 0.972 160 Q CA 1.352 56.877 55.803 -0.465 0.000 0.903 160 Q CB -0.885 27.475 28.738 -0.629 0.000 0.967 160 Q HN 0.257 nan 8.270 nan 0.000 0.486 161 F N 1.298 121.279 119.950 0.052 0.000 2.727 161 F HA 0.261 4.788 4.527 -0.000 0.000 0.302 161 F C 0.185 176.077 175.800 0.154 0.000 1.097 161 F CA -0.065 58.007 58.000 0.120 0.000 1.330 161 F CB 0.272 39.364 39.000 0.153 0.000 1.084 161 F HN -0.117 nan 8.300 nan 0.000 0.578 162 E N 0.000 120.307 120.200 0.179 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 56.486 56.400 0.143 0.000 0.976 162 E CB 0.000 29.721 29.700 0.035 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440