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 1l6m_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEX TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.021 0.000 1.055 5 S CA 0.000 58.217 58.200 0.029 0.000 1.107 5 S CB 0.000 63.211 63.200 0.018 0.000 0.593 6 D N 0.802 121.204 120.400 0.003 0.000 4.280 6 D HA -0.083 4.557 4.640 -0.000 0.000 0.225 6 D C -1.405 174.893 176.300 -0.003 0.000 1.273 6 D CA 0.686 54.684 54.000 -0.003 0.000 0.948 6 D CB -0.696 40.106 40.800 0.004 0.000 0.545 6 D HN 0.457 nan 8.370 nan 0.000 0.247 7 L N 2.571 123.778 121.223 -0.027 0.000 2.342 7 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 7 L C 0.757 177.612 176.870 -0.026 0.000 1.008 7 L CA -1.244 53.576 54.840 -0.033 0.000 0.818 7 L CB 1.474 43.489 42.059 -0.075 0.000 1.296 7 L HN 0.278 nan 8.230 nan 0.000 0.427 8 I N 4.357 124.903 120.570 -0.040 0.000 2.598 8 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 8 I C -1.707 174.479 176.117 0.114 0.000 1.140 8 I CA -1.313 59.982 61.300 -0.007 0.000 1.420 8 I CB 0.523 38.468 38.000 -0.091 0.000 1.387 8 I HN 0.343 nan 8.210 nan 0.000 0.553 9 P HA 0.082 nan 4.420 nan 0.000 0.271 9 P C -0.643 176.673 177.300 0.027 0.000 1.218 9 P CA -0.407 62.722 63.100 0.048 0.000 0.780 9 P CB 0.743 32.431 31.700 -0.021 0.000 0.901 10 A N 4.799 127.578 122.820 -0.068 0.000 2.462 10 A HA 0.387 4.707 4.320 -0.000 0.000 0.243 10 A C -1.718 175.614 177.584 -0.420 0.000 1.076 10 A CA -0.993 50.790 52.037 -0.424 0.000 0.773 10 A CB -1.222 17.684 19.000 -0.157 0.000 1.010 10 A HN 0.471 nan 8.150 nan 0.000 0.493 11 P HA 0.278 nan 4.420 nan 0.000 0.274 11 P C -2.739 174.388 177.300 -0.289 0.000 1.237 11 P CA -1.301 61.564 63.100 -0.392 0.000 0.793 11 P CB -0.167 31.261 31.700 -0.454 0.000 0.977 12 P HA 0.138 nan 4.420 nan 0.000 0.276 12 P C 1.450 178.612 177.300 -0.230 0.000 1.235 12 P CA -0.150 62.843 63.100 -0.178 0.000 0.772 12 P CB 0.834 32.451 31.700 -0.138 0.000 0.871 13 L N 2.279 123.370 121.223 -0.219 0.000 2.137 13 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 13 L C 2.467 179.198 176.870 -0.232 0.000 1.085 13 L CA 2.459 57.136 54.840 -0.273 0.000 0.760 13 L CB -1.179 40.766 42.059 -0.190 0.000 0.893 13 L HN 0.498 nan 8.230 nan 0.000 0.434 14 S N -0.431 115.170 115.700 -0.165 0.000 2.488 14 S HA -0.202 4.268 4.470 -0.000 0.000 0.246 14 S C 1.571 176.092 174.600 -0.131 0.000 0.992 14 S CA 1.075 59.199 58.200 -0.128 0.000 0.963 14 S CB -0.279 62.862 63.200 -0.099 0.000 0.754 14 S HN 0.513 nan 8.310 nan 0.000 0.519 15 K N 0.435 120.729 120.400 -0.176 0.000 2.358 15 K HA 0.282 4.602 4.320 -0.000 0.000 0.197 15 K C -0.702 175.809 176.600 -0.149 0.000 1.025 15 K CA -0.026 56.168 56.287 -0.154 0.000 1.104 15 K CB 0.951 33.335 32.500 -0.193 0.000 0.855 15 K HN 0.237 nan 8.250 nan 0.000 0.531 16 V N 3.969 123.746 119.914 -0.229 0.000 2.294 16 V HA 0.211 4.331 4.120 -0.000 0.000 0.272 16 V C -2.403 173.617 176.094 -0.122 0.000 1.027 16 V CA -2.121 60.058 62.300 -0.203 0.000 0.823 16 V CB 0.698 32.116 31.823 -0.674 0.000 1.030 16 V HN 0.012 nan 8.190 nan 0.000 0.457 17 P HA 0.261 nan 4.420 nan 0.000 0.272 17 P C -0.766 176.473 177.300 -0.101 0.000 1.230 17 P CA -0.428 62.633 63.100 -0.065 0.000 0.788 17 P CB 0.744 32.414 31.700 -0.051 0.000 0.949 18 L N 1.733 122.899 121.223 -0.095 0.000 2.313 18 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 18 L C -0.213 176.615 176.870 -0.071 0.000 1.013 18 L CA -0.904 53.872 54.840 -0.108 0.000 0.816 18 L CB 1.348 43.343 42.059 -0.108 0.000 1.236 18 L HN 0.197 nan 8.230 nan 0.000 0.419 19 Q N 3.428 123.185 119.800 -0.072 0.000 2.269 19 Q HA 0.049 4.389 4.340 -0.000 0.000 0.300 19 Q C -0.430 175.611 176.000 0.067 0.000 1.070 19 Q CA 0.624 56.429 55.803 0.004 0.000 0.957 19 Q CB 0.481 29.242 28.738 0.038 0.000 1.131 19 Q HN 0.712 nan 8.270 nan 0.000 0.377 20 Q N 3.706 123.548 119.800 0.070 0.000 2.373 20 Q HA 0.071 4.411 4.340 -0.000 0.000 0.255 20 Q C -0.348 175.735 176.000 0.139 0.000 0.980 20 Q CA 0.058 55.911 55.803 0.083 0.000 0.882 20 Q CB 0.581 29.351 28.738 0.052 0.000 1.249 20 Q HN 0.848 nan 8.270 nan 0.000 0.438 21 N N 1.287 120.064 118.700 0.128 0.000 2.727 21 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 21 N C -1.322 174.318 175.510 0.216 0.000 1.048 21 N CA 0.531 53.662 53.050 0.136 0.000 0.714 21 N CB -1.571 36.970 38.487 0.091 0.000 0.959 21 N HN 0.711 nan 8.380 nan 0.000 0.544 22 F N 0.824 120.841 119.950 0.112 0.000 2.604 22 F HA -0.032 4.495 4.527 -0.000 0.000 0.393 22 F C 0.906 176.824 175.800 0.197 0.000 1.043 22 F CA 0.425 58.543 58.000 0.195 0.000 1.227 22 F CB 0.420 39.489 39.000 0.115 0.000 1.016 22 F HN 0.258 nan 8.300 nan 0.000 0.556 23 Q N 5.558 125.055 119.800 -0.505 0.000 2.466 23 Q HA 0.083 4.423 4.340 -0.000 0.000 0.242 23 Q C 0.644 176.209 176.000 -0.726 0.000 1.046 23 Q CA -0.575 54.897 55.803 -0.553 0.000 0.841 23 Q CB 0.846 29.217 28.738 -0.611 0.000 1.193 23 Q HN 0.722 nan 8.270 nan 0.000 0.508 24 D N 1.620 121.749 120.400 -0.450 0.000 2.218 24 D HA -0.255 4.385 4.640 -0.000 0.000 0.204 24 D C 1.402 177.802 176.300 0.167 0.000 0.976 24 D CA 1.791 55.795 54.000 0.008 0.000 0.853 24 D CB -0.332 40.675 40.800 0.345 0.000 0.939 24 D HN 0.547 nan 8.370 nan 0.000 0.481 25 N N 0.539 119.245 118.700 0.010 0.000 2.142 25 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 25 N C 1.976 177.510 175.510 0.040 0.000 1.023 25 N CA 1.287 54.361 53.050 0.040 0.000 0.852 25 N CB -0.719 37.755 38.487 -0.021 0.000 0.998 25 N HN 0.130 nan 8.380 nan 0.000 0.424 26 Q N -1.419 118.333 119.800 -0.080 0.000 2.297 26 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 26 Q C 1.391 177.521 176.000 0.216 0.000 0.962 26 Q CA 0.423 56.162 55.803 -0.107 0.000 0.879 26 Q CB -0.304 28.085 28.738 -0.583 0.000 0.947 26 Q HN 0.817 nan 8.270 nan 0.000 0.462 27 F N 2.075 122.181 119.950 0.261 0.000 2.615 27 F HA -0.024 4.503 4.527 0.000 0.000 0.297 27 F C 1.394 177.391 175.800 0.327 0.000 1.124 27 F CA -0.151 58.131 58.000 0.470 0.000 1.451 27 F CB 0.361 39.637 39.000 0.460 0.000 1.103 27 F HN 0.033 nan 8.300 nan 0.000 0.569 28 Q N 0.764 120.748 119.800 0.307 0.000 2.535 28 Q HA 0.459 4.799 4.340 -0.000 0.000 0.228 28 Q C 0.441 176.406 176.000 -0.058 0.000 1.062 28 Q CA 0.267 56.197 55.803 0.213 0.000 0.967 28 Q CB 0.811 29.756 28.738 0.346 0.000 1.273 28 Q HN 0.329 nan 8.270 nan 0.000 0.554 29 G N 0.359 109.130 108.800 -0.048 0.000 2.483 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.521 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.521 29 G C -1.446 173.277 174.900 -0.294 0.000 1.278 29 G CA -0.338 44.638 45.100 -0.207 0.000 0.965 29 G HN 0.767 nan 8.290 nan 0.000 0.504 30 K N -0.482 119.678 120.400 -0.400 0.000 2.205 30 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 30 K C -1.122 175.079 176.600 -0.664 0.000 1.027 30 K CA -0.505 55.525 56.287 -0.429 0.000 0.932 30 K CB 0.633 32.887 32.500 -0.410 0.000 1.032 30 K HN 0.449 nan 8.250 nan 0.000 0.466 31 W N 3.344 124.344 121.300 -0.501 0.000 2.839 31 W HA 0.288 4.948 4.660 0.000 0.000 0.334 31 W C -1.001 175.224 176.519 -0.488 0.000 1.064 31 W CA -0.758 56.263 57.345 -0.541 0.000 1.236 31 W CB 1.009 29.960 29.460 -0.848 0.000 1.405 31 W HN 0.437 nan 8.180 nan 0.000 0.478 32 Y N 1.781 122.140 120.300 0.099 0.000 2.304 32 Y HA 0.385 4.934 4.550 -0.000 0.000 0.328 32 Y C 0.496 176.436 175.900 0.067 0.000 1.123 32 Y CA -0.871 57.250 58.100 0.036 0.000 1.218 32 Y CB 0.743 39.224 38.460 0.035 0.000 1.207 32 Y HN -0.003 nan 8.280 nan 0.000 0.495 33 V N 5.123 125.081 119.914 0.073 0.000 2.356 33 V HA 0.043 4.163 4.120 -0.000 0.000 0.258 33 V C 0.693 176.780 176.094 -0.011 0.000 1.065 33 V CA -0.176 62.112 62.300 -0.019 0.000 0.935 33 V CB 0.183 31.698 31.823 -0.512 0.000 1.061 33 V HN 0.833 nan 8.190 nan 0.000 0.484 34 V N 1.946 121.878 119.914 0.030 0.000 3.644 34 V HA 0.568 4.688 4.120 -0.000 0.000 0.267 34 V C 0.832 176.916 176.094 -0.017 0.000 1.277 34 V CA 0.679 63.005 62.300 0.043 0.000 1.096 34 V CB 0.192 32.070 31.823 0.093 0.000 0.828 34 V HN 0.718 nan 8.190 nan 0.000 0.446 35 G N 0.467 109.095 108.800 -0.287 0.000 2.687 35 G HA2 0.651 4.611 3.960 -0.000 0.000 0.301 35 G HA3 0.651 4.611 3.960 -0.000 0.000 0.301 35 G C -1.789 172.860 174.900 -0.418 0.000 1.416 35 G CA -0.457 44.233 45.100 -0.683 0.000 1.005 35 G HN 0.184 nan 8.290 nan 0.000 0.509 36 L N 1.795 122.956 121.223 -0.102 0.000 2.409 36 L HA 0.825 5.165 4.340 -0.000 0.000 0.272 36 L C -0.630 176.345 176.870 0.174 0.000 0.980 36 L CA -0.799 54.098 54.840 0.094 0.000 0.826 36 L CB 1.818 43.915 42.059 0.064 0.000 1.268 36 L HN 0.777 nan 8.230 nan 0.000 0.407 37 A N 3.148 126.095 122.820 0.213 0.000 2.520 37 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 37 A C -0.635 176.915 177.584 -0.057 0.000 1.051 37 A CA 0.134 52.195 52.037 0.040 0.000 0.690 37 A CB 2.015 20.940 19.000 -0.126 0.000 1.281 37 A HN 0.948 nan 8.150 nan 0.000 0.402 38 G N 0.530 109.236 108.800 -0.157 0.000 2.328 38 G HA2 0.423 4.383 3.960 -0.000 0.000 0.295 38 G HA3 0.423 4.383 3.960 -0.000 0.000 0.295 38 G C -0.032 174.620 174.900 -0.412 0.000 1.413 38 G CA 0.059 44.879 45.100 -0.467 0.000 0.817 38 G HN 1.301 nan 8.290 nan 0.000 0.546 39 N N -0.704 117.536 118.700 -0.767 0.000 2.609 39 N HA 0.176 4.916 4.740 -0.000 0.000 0.190 39 N C 1.218 176.720 175.510 -0.013 0.000 1.157 39 N CA 1.525 54.323 53.050 -0.420 0.000 0.918 39 N CB 0.269 38.531 38.487 -0.375 0.000 0.978 39 N HN 1.034 nan 8.380 nan 0.000 0.448 40 A N -0.398 122.440 122.820 0.030 0.000 2.585 40 A HA 0.356 4.676 4.320 -0.000 0.000 0.266 40 A C 0.025 177.614 177.584 0.008 0.000 1.178 40 A CA -0.472 51.612 52.037 0.078 0.000 0.966 40 A CB 0.479 19.496 19.000 0.028 0.000 1.170 40 A HN 0.131 nan 8.150 nan 0.000 0.558 41 I N 1.460 122.045 120.570 0.025 0.000 2.342 41 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 41 I C -0.560 175.466 176.117 -0.151 0.000 1.010 41 I CA -0.206 61.070 61.300 -0.040 0.000 1.308 41 I CB 0.886 38.869 38.000 -0.028 0.000 1.400 41 I HN 0.113 nan 8.210 nan 0.000 0.488 42 L N 6.237 127.357 121.223 -0.172 0.000 2.376 42 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 42 L C 0.498 177.283 176.870 -0.143 0.000 0.987 42 L CA -0.803 53.886 54.840 -0.252 0.000 0.828 42 L CB 1.879 43.804 42.059 -0.224 0.000 1.249 42 L HN 0.572 nan 8.230 nan 0.000 0.409 43 R N 2.938 123.357 120.500 -0.135 0.000 2.513 43 R HA 0.152 4.492 4.340 -0.000 0.000 0.333 43 R C -0.256 176.017 176.300 -0.044 0.000 0.925 43 R CA 0.492 56.559 56.100 -0.055 0.000 1.072 43 R CB 0.276 30.560 30.300 -0.027 0.000 0.914 43 R HN 0.714 nan 8.270 nan 0.000 0.408 44 E N 3.953 124.139 120.200 -0.023 0.000 2.145 44 E HA 0.131 4.481 4.350 -0.000 0.000 0.262 44 E C -0.515 176.085 176.600 -0.000 0.000 0.883 44 E CA -0.805 55.583 56.400 -0.020 0.000 0.748 44 E CB 1.131 30.815 29.700 -0.027 0.000 1.140 44 E HN 0.755 nan 8.360 nan 0.000 0.417 45 D N 2.200 122.601 120.400 0.002 0.000 2.123 45 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 45 D C 2.352 178.658 176.300 0.009 0.000 0.976 45 D CA 1.780 55.787 54.000 0.011 0.000 0.831 45 D CB -0.413 40.394 40.800 0.012 0.000 0.974 45 D HN 0.593 nan 8.370 nan 0.000 0.469 46 K N 1.026 121.427 120.400 0.002 0.000 2.034 46 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 46 K C 1.340 177.941 176.600 0.002 0.000 1.051 46 K CA 2.254 58.541 56.287 0.000 0.000 0.931 46 K CB -1.659 nan 32.500 nan 0.000 0.715 46 K HN 0.523 nan 8.250 nan 0.000 0.446 47 D N 1.815 122.215 120.400 -0.001 0.000 2.400 47 D HA 0.526 5.166 4.640 -0.000 0.000 0.272 47 D C -2.574 173.730 176.300 0.007 0.000 1.220 47 D CA -1.242 52.758 54.000 0.001 0.000 0.897 47 D CB 0.386 nan 40.800 nan 0.000 1.134 47 D HN 0.373 nan 8.370 nan 0.000 0.507 48 P HA 0.155 nan 4.420 nan 0.000 0.267 48 P C 0.142 177.467 177.300 0.041 0.000 1.195 48 P CA 0.029 63.151 63.100 0.036 0.000 0.773 48 P CB 0.699 32.429 31.700 0.049 0.000 0.837 49 Q N 2.228 122.060 119.800 0.053 0.000 2.281 49 Q HA 0.077 4.417 4.340 -0.000 0.000 0.267 49 Q C -0.562 175.499 176.000 0.101 0.000 1.053 49 Q CA 0.476 56.319 55.803 0.066 0.000 0.905 49 Q CB 0.129 28.910 28.738 0.072 0.000 1.195 49 Q HN 0.175 nan 8.270 nan 0.000 0.398 50 K N 3.871 124.337 120.400 0.109 0.000 2.270 50 K HA 0.160 4.480 4.320 -0.000 0.000 0.276 50 K C 0.109 176.832 176.600 0.205 0.000 1.023 50 K CA -0.387 55.986 56.287 0.144 0.000 0.955 50 K CB 0.745 33.340 32.500 0.157 0.000 0.975 50 K HN 0.720 nan 8.250 nan 0.000 0.471 51 M N 3.928 123.635 119.600 0.179 0.000 2.250 51 M HA -0.016 4.464 4.480 -0.000 0.000 0.337 51 M C -0.887 175.588 176.300 0.292 0.000 1.161 51 M CA 0.566 55.976 55.300 0.185 0.000 1.088 51 M CB 0.183 32.843 32.600 0.100 0.000 1.639 51 M HN 0.589 nan 8.290 nan 0.000 0.447 52 Y N 2.491 122.885 120.300 0.156 0.000 2.698 52 Y HA 0.941 5.491 4.550 -0.000 0.000 0.332 52 Y C -1.319 174.696 175.900 0.192 0.000 1.119 52 Y CA -1.197 56.994 58.100 0.151 0.000 1.109 52 Y CB 0.791 39.320 38.460 0.115 0.000 1.308 52 Y HN 0.732 nan 8.280 nan 0.000 0.499 53 A N 0.113 123.103 122.820 0.282 0.000 2.479 53 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 53 A C -1.324 176.318 177.584 0.096 0.000 1.121 53 A CA -0.816 51.265 52.037 0.075 0.000 0.743 53 A CB 1.529 20.509 19.000 -0.033 0.000 1.323 53 A HN 0.781 nan 8.150 nan 0.000 0.415 54 T N 1.183 115.717 114.554 -0.033 0.000 2.928 54 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 54 T C -0.949 173.700 174.700 -0.084 0.000 1.000 54 T CA 0.017 62.095 62.100 -0.037 0.000 0.989 54 T CB 0.683 69.567 68.868 0.027 0.000 1.005 54 T HN 0.416 nan 8.240 nan 0.000 0.442 55 I N 3.080 123.560 120.570 -0.151 0.000 2.354 55 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 55 I C -0.894 175.093 176.117 -0.216 0.000 0.989 55 I CA -0.641 60.584 61.300 -0.124 0.000 1.188 55 I CB 0.966 38.899 38.000 -0.112 0.000 1.342 55 I HN 0.589 nan 8.210 nan 0.000 0.457 56 Y N 4.272 124.487 120.300 -0.141 0.000 2.331 56 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 56 Y C 0.035 175.961 175.900 0.044 0.000 0.992 56 Y CA -0.500 57.507 58.100 -0.155 0.000 1.121 56 Y CB 1.500 39.769 38.460 -0.319 0.000 1.184 56 Y HN 0.481 nan 8.280 nan 0.000 0.469 57 E N 3.391 123.752 120.200 0.268 0.000 2.216 57 E HA 0.315 4.665 4.350 -0.000 0.000 0.260 57 E C -1.262 175.542 176.600 0.341 0.000 0.880 57 E CA -0.560 55.990 56.400 0.251 0.000 0.765 57 E CB 1.290 31.039 29.700 0.082 0.000 1.174 57 E HN 0.538 nan 8.360 nan 0.000 0.417 58 L N 4.412 125.804 121.223 0.282 0.000 2.433 58 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 58 L C 0.163 177.035 176.870 0.004 0.000 1.128 58 L CA 0.323 55.170 54.840 0.012 0.000 0.875 58 L CB 0.216 42.278 42.059 0.005 0.000 1.171 58 L HN 0.436 nan 8.230 nan 0.000 0.463 59 K N 2.633 123.020 120.400 -0.021 0.000 2.102 59 K HA 0.169 4.489 4.320 -0.000 0.000 0.244 59 K C 1.210 177.807 176.600 -0.005 0.000 1.021 59 K CA 0.317 56.605 56.287 0.001 0.000 0.913 59 K CB 0.687 33.195 32.500 0.014 0.000 1.062 59 K HN 0.654 nan 8.250 nan 0.000 0.485 60 E N 1.272 121.475 120.200 0.004 0.000 2.160 60 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 60 E C 1.023 177.628 176.600 0.008 0.000 0.991 60 E CA 2.062 58.465 56.400 0.005 0.000 0.810 60 E CB -0.792 28.913 29.700 0.007 0.000 0.742 60 E HN 0.733 nan 8.360 nan 0.000 0.466 61 D N -1.123 119.286 120.400 0.014 0.000 2.325 61 D HA 0.026 4.666 4.640 -0.000 0.000 0.234 61 D C 0.458 176.774 176.300 0.027 0.000 1.122 61 D CA 0.360 54.374 54.000 0.023 0.000 0.850 61 D CB 0.565 41.385 40.800 0.033 0.000 0.921 61 D HN 0.118 nan 8.370 nan 0.000 0.513 62 K N -1.018 119.385 120.400 0.005 0.000 3.547 62 K HA -0.172 4.148 4.320 -0.000 0.000 0.309 62 K C 0.362 176.965 176.600 0.004 0.000 1.324 62 K CA 1.176 57.461 56.287 -0.004 0.000 0.988 62 K CB -2.776 29.747 32.500 0.038 0.000 1.261 62 K HN 0.578 nan 8.250 nan 0.000 0.444 63 S N -0.577 115.146 115.700 0.039 0.000 2.693 63 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 63 S C -0.073 174.532 174.600 0.009 0.000 1.192 63 S CA -0.657 57.620 58.200 0.129 0.000 0.994 63 S CB 1.234 64.535 63.200 0.169 0.000 1.012 63 S HN 0.150 nan 8.310 nan 0.000 0.550 64 Y N 0.262 120.670 120.300 0.180 0.000 2.429 64 Y HA 0.454 5.004 4.550 -0.000 0.000 0.342 64 Y C 0.320 176.171 175.900 -0.082 0.000 1.004 64 Y CA -0.989 57.145 58.100 0.057 0.000 1.075 64 Y CB 1.551 40.025 38.460 0.023 0.000 1.214 64 Y HN 0.615 nan 8.280 nan 0.000 0.455 65 N N 1.948 120.696 118.700 0.081 0.000 2.414 65 N HA 0.323 5.063 4.740 -0.000 0.000 0.256 65 N C -1.334 174.028 175.510 -0.246 0.000 1.029 65 N CA -0.145 52.855 53.050 -0.083 0.000 0.948 65 N CB 1.442 39.898 38.487 -0.052 0.000 1.102 65 N HN 0.280 nan 8.380 nan 0.000 0.496 66 V N 2.216 121.834 119.914 -0.494 0.000 2.417 66 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 66 V C 0.257 176.002 176.094 -0.582 0.000 1.024 66 V CA -0.536 61.304 62.300 -0.765 0.000 0.861 66 V CB 1.637 32.665 31.823 -1.324 0.000 0.985 66 V HN 0.503 nan 8.190 nan 0.000 0.436 67 T N 3.196 117.493 114.554 -0.427 0.000 2.812 67 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 67 T C -0.176 174.425 174.700 -0.164 0.000 0.990 67 T CA -0.397 61.544 62.100 -0.266 0.000 0.960 67 T CB 1.538 70.335 68.868 -0.118 0.000 0.948 67 T HN 0.588 nan 8.240 nan 0.000 0.438 68 S N 2.114 117.748 115.700 -0.111 0.000 2.451 68 S HA 0.660 5.130 4.470 -0.000 0.000 0.301 68 S C -0.268 174.416 174.600 0.140 0.000 1.116 68 S CA -0.704 57.546 58.200 0.083 0.000 1.093 68 S CB 1.089 64.406 63.200 0.196 0.000 1.017 68 S HN 0.515 nan 8.310 nan 0.000 0.482 69 V N 4.583 124.575 119.914 0.129 0.000 2.448 69 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 69 V C -0.924 175.193 176.094 0.038 0.000 1.025 69 V CA -0.714 61.557 62.300 -0.048 0.000 0.859 69 V CB 1.081 32.882 31.823 -0.037 0.000 0.988 69 V HN 0.651 nan 8.190 nan 0.000 0.431 70 L N 3.910 125.099 121.223 -0.057 0.000 2.388 70 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 70 L C -0.710 176.208 176.870 0.080 0.000 0.998 70 L CA -0.273 54.593 54.840 0.044 0.000 0.817 70 L CB 2.116 44.140 42.059 -0.058 0.000 1.338 70 L HN 0.611 nan 8.230 nan 0.000 0.414 71 F N 1.812 121.743 119.950 -0.031 0.000 2.335 71 F HA 0.615 5.142 4.527 -0.000 0.000 0.365 71 F C 0.776 176.555 175.800 -0.035 0.000 1.122 71 F CA -0.335 57.644 58.000 -0.035 0.000 1.151 71 F CB 0.291 39.290 39.000 -0.002 0.000 1.282 71 F HN 0.669 nan 8.300 nan 0.000 0.513 72 R N 3.368 123.703 120.500 -0.274 0.000 1.747 72 R HA 0.445 4.785 4.340 -0.000 0.000 0.136 72 R C 0.907 176.943 176.300 -0.439 0.000 2.116 72 R CA 0.482 56.389 56.100 -0.321 0.000 1.739 72 R CB -0.992 29.203 30.300 -0.176 0.000 1.333 72 R HN 0.401 nan 8.270 nan 0.000 0.480 73 K N 1.099 121.330 120.400 -0.281 0.000 2.751 73 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 73 K C 0.894 177.356 176.600 -0.230 0.000 1.277 73 K CA 1.038 57.184 56.287 -0.235 0.000 1.226 73 K CB -1.310 31.111 32.500 -0.132 0.000 1.658 73 K HN 1.739 nan 8.250 nan 0.000 0.303 74 K N 0.061 120.203 120.400 -0.430 0.000 3.407 74 K HA -0.200 4.120 4.320 -0.000 0.000 0.312 74 K C 0.235 176.893 176.600 0.097 0.000 1.302 74 K CA 2.186 58.358 56.287 -0.192 0.000 0.931 74 K CB -2.747 29.736 32.500 -0.028 0.000 1.257 74 K HN 0.777 nan 8.250 nan 0.000 0.454 75 K N -1.745 118.663 120.400 0.013 0.000 2.433 75 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 75 K C -0.662 176.057 176.600 0.197 0.000 1.015 75 K CA -0.402 55.971 56.287 0.144 0.000 0.860 75 K CB 2.383 34.916 32.500 0.055 0.000 1.359 75 K HN 0.275 nan 8.250 nan 0.000 0.452 76 c N 1.968 120.652 118.600 0.140 0.000 2.265 76 c HA 0.337 4.907 4.570 -0.000 0.000 0.332 76 c C -0.561 173.417 174.090 -0.187 0.000 1.248 76 c CA -0.832 55.478 56.329 -0.031 0.000 1.727 76 c CB -0.453 42.020 42.510 -0.062 0.000 2.348 76 c HN 0.551 nan 8.230 nan 0.000 0.519 77 D N 1.947 122.197 120.400 -0.250 0.000 2.168 77 D HA 0.438 5.078 4.640 -0.000 0.000 0.246 77 D C -0.803 175.316 176.300 -0.301 0.000 1.050 77 D CA 0.056 53.964 54.000 -0.154 0.000 0.857 77 D CB 1.143 41.902 40.800 -0.067 0.000 1.169 77 D HN 0.483 nan 8.370 nan 0.000 0.453 78 Y N 1.069 121.439 120.300 0.116 0.000 2.409 78 Y HA 0.433 4.983 4.550 -0.000 0.000 0.343 78 Y C -0.254 175.785 175.900 0.232 0.000 0.973 78 Y CA -1.128 57.051 58.100 0.132 0.000 1.064 78 Y CB 2.147 40.651 38.460 0.074 0.000 1.207 78 Y HN 0.379 nan 8.280 nan 0.000 0.452 79 W N 5.991 127.371 121.300 0.132 0.000 2.884 79 W HA 0.692 5.352 4.660 -0.000 0.000 0.336 79 W C -2.664 173.890 176.519 0.057 0.000 1.038 79 W CA -1.266 56.126 57.345 0.078 0.000 1.247 79 W CB 0.783 30.265 29.460 0.037 0.000 1.351 79 W HN 0.438 nan 8.180 nan 0.000 0.446 80 I N 7.346 127.832 120.570 -0.140 0.000 2.377 80 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 80 I C 0.430 176.293 176.117 -0.424 0.000 0.987 80 I CA -0.416 60.680 61.300 -0.339 0.000 1.185 80 I CB 1.371 39.293 38.000 -0.130 0.000 1.341 80 I HN 0.409 nan 8.210 nan 0.000 0.455 81 R N 2.629 122.793 120.500 -0.560 0.000 2.846 81 R HA 0.729 5.069 4.340 -0.000 0.000 0.263 81 R C -1.381 174.785 176.300 -0.224 0.000 1.080 81 R CA -0.706 55.198 56.100 -0.327 0.000 0.961 81 R CB 0.940 30.960 30.300 -0.466 0.000 1.231 81 R HN 0.418 nan 8.270 nan 0.000 0.465 82 T N 1.074 115.622 114.554 -0.010 0.000 2.841 82 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 82 T C -0.782 174.124 174.700 0.342 0.000 1.000 82 T CA -0.368 61.775 62.100 0.071 0.000 0.977 82 T CB 0.762 69.701 68.868 0.118 0.000 0.979 82 T HN 0.310 nan 8.240 nan 0.000 0.446 83 F N 2.224 122.253 119.950 0.132 0.000 2.411 83 F HA 0.486 5.013 4.527 0.000 0.000 0.352 83 F C 0.100 176.127 175.800 0.379 0.000 1.123 83 F CA -1.106 57.046 58.000 0.253 0.000 1.044 83 F CB 1.425 40.519 39.000 0.156 0.000 1.135 83 F HN 0.142 nan 8.300 nan 0.000 0.461 84 V N 5.304 125.546 119.914 0.545 0.000 2.439 84 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 84 V C -2.169 174.158 176.094 0.388 0.000 1.039 84 V CA -2.329 60.203 62.300 0.387 0.000 0.913 84 V CB 1.462 33.424 31.823 0.233 0.000 0.983 84 V HN 0.519 nan 8.190 nan 0.000 0.460 85 P HA 0.098 nan 4.420 nan 0.000 0.261 85 P C 0.410 177.623 177.300 -0.145 0.000 1.183 85 P CA 0.654 63.696 63.100 -0.097 0.000 0.761 85 P CB 0.453 32.145 31.700 -0.013 0.000 0.785 86 G N 1.659 110.267 108.800 -0.321 0.000 2.630 86 G HA2 0.121 4.081 3.960 -0.000 0.000 0.223 86 G HA3 0.121 4.081 3.960 -0.000 0.000 0.223 86 G C 1.111 175.915 174.900 -0.159 0.000 1.434 86 G CA -0.327 44.664 45.100 -0.182 0.000 1.057 86 G HN 0.345 nan 8.290 nan 0.000 0.570 87 S N -0.103 115.523 115.700 -0.123 0.000 2.400 87 S HA -0.017 4.453 4.470 -0.000 0.000 0.232 87 S C 0.741 175.279 174.600 -0.103 0.000 1.025 87 S CA 1.112 59.257 58.200 -0.092 0.000 0.993 87 S CB -0.124 63.032 63.200 -0.072 0.000 0.808 87 S HN 0.459 nan 8.310 nan 0.000 0.478 88 Q N -0.011 119.700 119.800 -0.148 0.000 2.413 88 Q HA 0.466 4.806 4.340 -0.000 0.000 0.276 88 Q C -3.093 172.790 176.000 -0.196 0.000 1.099 88 Q CA -2.835 52.888 55.803 -0.133 0.000 0.814 88 Q CB 0.554 29.224 28.738 -0.114 0.000 1.379 88 Q HN -0.023 nan 8.270 nan 0.000 0.436 89 P HA 0.112 nan 4.420 nan 0.000 0.264 89 P C 0.600 177.779 177.300 -0.201 0.000 1.193 89 P CA 1.154 64.232 63.100 -0.037 0.000 0.763 89 P CB 0.295 32.079 31.700 0.139 0.000 0.810 90 G N 1.790 110.246 108.800 -0.574 0.000 2.176 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 90 G C -0.120 174.378 174.900 -0.670 0.000 0.986 90 G CA -0.360 44.129 45.100 -1.019 0.000 0.643 90 G HN 0.543 nan 8.290 nan 0.000 0.522 91 E N -0.781 118.940 120.200 -0.797 0.000 2.227 91 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 91 E C -1.051 174.922 176.600 -1.044 0.000 0.907 91 E CA -0.785 55.252 56.400 -0.604 0.000 0.786 91 E CB 1.522 31.016 29.700 -0.343 0.000 1.191 91 E HN 0.134 nan 8.360 nan 0.000 0.411 92 F N -0.065 119.812 119.950 -0.121 0.000 2.613 92 F HA 0.410 4.937 4.527 0.000 0.000 0.310 92 F C 0.233 175.989 175.800 -0.074 0.000 1.085 92 F CA -0.796 57.174 58.000 -0.050 0.000 0.945 92 F CB 2.044 41.044 39.000 0.000 0.000 1.298 92 F HN 0.313 nan 8.300 nan 0.000 0.455 93 T N -0.727 113.932 114.554 0.175 0.000 2.940 93 T HA 0.709 5.059 4.350 -0.000 0.000 0.288 93 T C -1.188 173.631 174.700 0.199 0.000 1.045 93 T CA -0.863 61.334 62.100 0.162 0.000 1.018 93 T CB 1.843 70.784 68.868 0.122 0.000 1.151 93 T HN 0.558 nan 8.240 nan 0.000 0.529 94 L N 2.021 123.347 121.223 0.172 0.000 2.290 94 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 94 L C 0.741 177.686 176.870 0.125 0.000 1.078 94 L CA 0.186 55.064 54.840 0.064 0.000 0.815 94 L CB 0.132 42.006 42.059 -0.308 0.000 1.162 94 L HN 1.008 nan 8.230 nan 0.000 0.435 95 G N 2.997 111.908 108.800 0.185 0.000 2.527 95 G HA2 0.130 4.090 3.960 -0.000 0.000 0.248 95 G HA3 0.130 4.090 3.960 -0.000 0.000 0.248 95 G C 0.321 175.351 174.900 0.216 0.000 1.231 95 G CA -0.126 45.084 45.100 0.182 0.000 0.838 95 G HN 0.983 nan 8.290 nan 0.000 0.570 96 N N -0.246 118.566 118.700 0.186 0.000 2.727 96 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 96 N C 1.153 176.845 175.510 0.303 0.000 1.048 96 N CA 0.796 53.964 53.050 0.196 0.000 0.714 96 N CB -1.094 37.489 38.487 0.160 0.000 0.959 96 N HN 0.598 nan 8.380 nan 0.000 0.544 97 I N -0.620 120.109 120.570 0.265 0.000 2.530 97 I HA -0.270 3.900 4.170 -0.000 0.000 0.257 97 I C 2.192 178.494 176.117 0.308 0.000 1.179 97 I CA 2.121 63.609 61.300 0.313 0.000 1.440 97 I CB -0.211 37.888 38.000 0.165 0.000 1.087 97 I HN 0.500 nan 8.210 nan 0.000 0.440 98 K N 0.594 121.108 120.400 0.190 0.000 2.103 98 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 98 K C 2.021 178.679 176.600 0.095 0.000 1.048 98 K CA 1.776 58.139 56.287 0.126 0.000 0.930 98 K CB -1.681 30.869 32.500 0.083 0.000 0.716 98 K HN 0.706 nan 8.250 nan 0.000 0.444 99 S N -0.699 115.031 115.700 0.050 0.000 2.584 99 S HA -0.020 4.450 4.470 -0.000 0.000 0.240 99 S C 0.158 174.608 174.600 -0.251 0.000 0.975 99 S CA 0.185 58.313 58.200 -0.121 0.000 0.949 99 S CB -0.719 62.345 63.200 -0.228 0.000 0.761 99 S HN 0.524 nan 8.310 nan 0.000 0.536 100 Y N 2.106 122.438 120.300 0.053 0.000 2.402 100 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 100 Y C -2.657 173.267 175.900 0.039 0.000 0.960 100 Y CA -2.999 55.128 58.100 0.046 0.000 1.228 100 Y CB 0.657 39.151 38.460 0.057 0.000 1.120 100 Y HN 0.073 nan 8.280 nan 0.000 0.491 101 P HA 0.061 nan 4.420 nan 0.000 0.260 101 P C 0.922 178.279 177.300 0.096 0.000 1.185 101 P CA 1.284 64.435 63.100 0.085 0.000 0.763 101 P CB 0.496 32.222 31.700 0.043 0.000 0.776 102 G N 2.424 111.279 108.800 0.091 0.000 2.184 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 102 G C -0.101 174.868 174.900 0.114 0.000 0.975 102 G CA -0.282 44.872 45.100 0.090 0.000 0.642 102 G HN 0.554 nan 8.290 nan 0.000 0.536 103 L N 2.576 123.882 121.223 0.139 0.000 2.312 103 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 103 L C 1.732 178.688 176.870 0.143 0.000 1.091 103 L CA 0.995 55.928 54.840 0.154 0.000 0.846 103 L CB 0.993 43.154 42.059 0.170 0.000 1.219 103 L HN 0.324 nan 8.230 nan 0.000 0.439 104 T N -0.818 113.813 114.554 0.129 0.000 3.040 104 T HA 0.270 4.620 4.350 -0.000 0.000 0.250 104 T C 0.620 175.391 174.700 0.119 0.000 1.058 104 T CA 0.193 62.359 62.100 0.111 0.000 0.988 104 T CB 0.049 68.969 68.868 0.086 0.000 0.993 104 T HN 0.446 nan 8.240 nan 0.000 0.519 105 S N -0.331 115.459 115.700 0.150 0.000 2.542 105 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 105 S C -2.485 172.255 174.600 0.233 0.000 1.148 105 S CA -0.795 57.497 58.200 0.153 0.000 0.886 105 S CB 1.588 64.849 63.200 0.102 0.000 1.109 105 S HN 0.396 nan 8.310 nan 0.000 0.458 106 Y N 3.580 123.905 120.300 0.042 0.000 2.358 106 Y HA 0.667 5.217 4.550 0.000 0.000 0.324 106 Y C -1.845 174.062 175.900 0.011 0.000 1.123 106 Y CA -0.661 57.459 58.100 0.033 0.000 1.067 106 Y CB 1.246 39.714 38.460 0.013 0.000 1.230 106 Y HN 0.720 nan 8.280 nan 0.000 0.429 107 L N 6.543 127.641 121.223 -0.209 0.000 2.386 107 L HA 0.885 5.225 4.340 -0.000 0.000 0.271 107 L C -1.782 174.951 176.870 -0.229 0.000 0.993 107 L CA -0.777 53.997 54.840 -0.110 0.000 0.819 107 L CB 2.081 44.125 42.059 -0.024 0.000 1.294 107 L HN 0.379 nan 8.230 nan 0.000 0.414 108 V N 4.848 124.653 119.914 -0.182 0.000 2.540 108 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 108 V C -0.497 175.500 176.094 -0.161 0.000 1.035 108 V CA -0.667 61.438 62.300 -0.324 0.000 0.873 108 V CB 1.706 33.268 31.823 -0.435 0.000 0.992 108 V HN 0.790 nan 8.190 nan 0.000 0.428 109 R N 3.444 123.839 120.500 -0.176 0.000 2.483 109 R HA 0.604 4.944 4.340 -0.000 0.000 0.303 109 R C -1.673 174.509 176.300 -0.197 0.000 0.987 109 R CA -0.483 55.535 56.100 -0.136 0.000 0.881 109 R CB 1.966 32.239 30.300 -0.046 0.000 1.177 109 R HN 0.541 nan 8.270 nan 0.000 0.451 110 V N 6.112 125.843 119.914 -0.306 0.000 2.415 110 V HA 0.005 4.125 4.120 -0.000 0.000 0.267 110 V C 1.370 177.324 176.094 -0.234 0.000 1.042 110 V CA 0.033 62.122 62.300 -0.352 0.000 1.000 110 V CB 1.152 32.595 31.823 -0.634 0.000 1.015 110 V HN 0.722 nan 8.190 nan 0.000 0.478 111 V N 4.005 123.812 119.914 -0.178 0.000 2.283 111 V HA 0.002 4.122 4.120 -0.000 0.000 0.243 111 V C 0.955 176.950 176.094 -0.165 0.000 1.039 111 V CA 1.750 63.943 62.300 -0.178 0.000 1.016 111 V CB 0.079 31.744 31.823 -0.264 0.000 0.650 111 V HN 0.968 nan 8.190 nan 0.000 0.449 112 S N -1.980 113.635 115.700 -0.142 0.000 2.543 112 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 112 S C -0.863 173.702 174.600 -0.057 0.000 1.149 112 S CA -0.019 58.135 58.200 -0.077 0.000 0.866 112 S CB 2.308 65.477 63.200 -0.051 0.000 1.111 112 S HN 0.307 nan 8.310 nan 0.000 0.457 113 T N 0.989 115.468 114.554 -0.125 0.000 2.886 113 T HA 0.531 4.881 4.350 -0.000 0.000 0.330 113 T C -1.051 173.405 174.700 -0.406 0.000 1.488 113 T CA -0.290 61.640 62.100 -0.284 0.000 1.054 113 T CB 1.207 69.898 68.868 -0.295 0.000 1.348 113 T HN 0.951 nan 8.240 nan 0.000 0.489 114 N N 1.699 120.099 118.700 -0.500 0.000 2.200 114 N HA 0.164 4.904 4.740 -0.000 0.000 0.224 114 N C 0.618 176.197 175.510 0.114 0.000 1.179 114 N CA -0.154 52.788 53.050 -0.181 0.000 0.877 114 N CB -0.558 37.803 38.487 -0.210 0.000 1.072 114 N HN 0.759 nan 8.380 nan 0.000 0.519 115 Y N -0.100 120.290 120.300 0.151 0.000 2.919 115 Y HA -0.437 4.113 4.550 -0.000 0.000 0.489 115 Y C 1.051 176.982 175.900 0.052 0.000 1.116 115 Y CA 2.090 60.327 58.100 0.228 0.000 2.847 115 Y CB -1.901 36.635 38.460 0.126 0.000 0.845 115 Y HN 0.343 nan 8.280 nan 0.000 0.542 116 N N -0.477 118.309 118.700 0.142 0.000 2.373 116 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 116 N C 1.594 177.100 175.510 -0.007 0.000 1.082 116 N CA 0.758 53.812 53.050 0.007 0.000 0.885 116 N CB 0.140 38.638 38.487 0.018 0.000 0.977 116 N HN 0.607 nan 8.380 nan 0.000 0.462 117 Q N -0.225 119.625 119.800 0.082 0.000 2.570 117 Q HA 0.051 4.391 4.340 -0.000 0.000 0.222 117 Q C -0.629 175.589 176.000 0.365 0.000 0.769 117 Q CA 0.074 55.972 55.803 0.159 0.000 0.934 117 Q CB 0.596 29.436 28.738 0.171 0.000 1.309 117 Q HN 0.487 nan 8.270 nan 0.000 0.565 118 H N -1.397 117.881 119.070 0.347 0.000 2.928 118 H HA 0.865 5.421 4.556 -0.000 0.000 0.371 118 H C -1.538 173.870 175.328 0.133 0.000 1.186 118 H CA -0.566 55.668 56.048 0.309 0.000 1.134 118 H CB 1.955 31.805 29.762 0.145 0.000 1.824 118 H HN 0.164 nan 8.280 nan 0.000 0.554 119 A N 2.145 125.013 122.820 0.080 0.000 2.594 119 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 119 A C -1.366 176.169 177.584 -0.082 0.000 1.071 119 A CA -0.922 51.046 52.037 -0.115 0.000 0.685 119 A CB 1.777 20.441 19.000 -0.560 0.000 1.285 119 A HN 0.732 nan 8.150 nan 0.000 0.405 120 M N 1.963 121.508 119.600 -0.091 0.000 2.259 120 M HA 0.524 5.004 4.480 -0.000 0.000 0.304 120 M C -1.695 174.517 176.300 -0.147 0.000 1.019 120 M CA -0.581 54.652 55.300 -0.112 0.000 0.922 120 M CB 1.895 34.452 32.600 -0.071 0.000 1.600 120 M HN 0.477 nan 8.290 nan 0.000 0.433 121 V N 4.573 124.385 119.914 -0.169 0.000 2.540 121 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 121 V C -0.976 175.139 176.094 0.034 0.000 1.035 121 V CA -0.722 61.473 62.300 -0.175 0.000 0.873 121 V CB 1.863 33.492 31.823 -0.323 0.000 0.992 121 V HN 0.717 nan 8.190 nan 0.000 0.428 122 F N 5.374 125.226 119.950 -0.164 0.000 2.404 122 F HA 0.752 5.279 4.527 0.000 0.000 0.339 122 F C -0.959 174.706 175.800 -0.225 0.000 1.105 122 F CA -0.576 57.427 58.000 0.005 0.000 1.087 122 F CB 0.888 39.915 39.000 0.045 0.000 1.143 122 F HN 0.365 nan 8.300 nan 0.000 0.491 123 F N 5.361 124.932 119.950 -0.632 0.000 2.518 123 F HA 0.429 4.956 4.527 0.000 0.000 0.323 123 F C -0.494 174.826 175.800 -0.800 0.000 1.129 123 F CA -0.891 56.766 58.000 -0.571 0.000 0.920 123 F CB 1.938 40.743 39.000 -0.324 0.000 1.160 123 F HN 0.330 nan 8.300 nan 0.000 0.440 124 K N 4.579 124.715 120.400 -0.440 0.000 2.426 124 K HA 0.525 4.845 4.320 -0.000 0.000 0.254 124 K C -1.372 175.093 176.600 -0.226 0.000 0.936 124 K CA -0.758 55.376 56.287 -0.255 0.000 0.801 124 K CB 1.665 34.140 32.500 -0.042 0.000 1.139 124 K HN 0.768 nan 8.250 nan 0.000 0.424 125 K N 1.539 121.895 120.400 -0.074 0.000 2.426 125 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 125 K C -1.544 175.154 176.600 0.162 0.000 0.941 125 K CA -0.918 55.382 56.287 0.021 0.000 0.808 125 K CB 2.162 34.701 32.500 0.065 0.000 1.265 125 K HN 0.207 nan 8.250 nan 0.000 0.432 126 V N 1.960 121.973 119.914 0.164 0.000 2.357 126 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 126 V C -0.875 175.329 176.094 0.185 0.000 1.018 126 V CA -0.531 61.857 62.300 0.147 0.000 0.841 126 V CB 1.191 33.067 31.823 0.088 0.000 0.991 126 V HN 0.853 nan 8.190 nan 0.000 0.437 127 S N 4.590 120.433 115.700 0.238 0.000 2.561 127 S HA 0.429 4.899 4.470 -0.000 0.000 0.303 127 S C -0.024 174.690 174.600 0.189 0.000 1.110 127 S CA -0.588 57.751 58.200 0.232 0.000 1.034 127 S CB 1.096 64.476 63.200 0.300 0.000 1.010 127 S HN 0.790 nan 8.310 nan 0.000 0.482 128 Q N 2.907 122.781 119.800 0.124 0.000 2.435 128 Q HA -0.264 4.076 4.340 -0.000 0.000 0.312 128 Q C 0.026 176.061 176.000 0.059 0.000 1.333 128 Q CA 1.186 57.040 55.803 0.085 0.000 0.883 128 Q CB -2.775 26.015 28.738 0.087 0.000 1.170 128 Q HN 1.017 nan 8.270 nan 0.000 0.443 129 N N -1.053 117.679 118.700 0.052 0.000 2.693 129 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 129 N C -0.451 175.043 175.510 -0.027 0.000 1.119 129 N CA 1.427 54.488 53.050 0.019 0.000 0.717 129 N CB -0.465 38.030 38.487 0.013 0.000 1.071 129 N HN 0.477 nan 8.380 nan 0.000 0.555 130 R N 0.715 121.180 120.500 -0.059 0.000 2.460 130 R HA 0.342 4.682 4.340 -0.000 0.000 0.303 130 R C -0.243 175.854 176.300 -0.337 0.000 0.968 130 R CA -0.650 55.302 56.100 -0.247 0.000 0.889 130 R CB 1.402 31.470 30.300 -0.386 0.000 1.123 130 R HN 0.190 nan 8.270 nan 0.000 0.455 131 E N 3.068 123.079 120.200 -0.314 0.000 2.081 131 E HA 0.142 4.492 4.350 -0.000 0.000 0.281 131 E C -1.232 175.237 176.600 -0.217 0.000 0.986 131 E CA -0.358 55.937 56.400 -0.176 0.000 0.796 131 E CB 0.517 30.180 29.700 -0.061 0.000 1.085 131 E HN 0.408 nan 8.360 nan 0.000 0.398 132 Y N 4.082 124.424 120.300 0.071 0.000 2.420 132 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 132 Y C -0.177 175.787 175.900 0.108 0.000 1.094 132 Y CA -0.939 57.196 58.100 0.058 0.000 1.126 132 Y CB 1.012 39.463 38.460 -0.015 0.000 1.217 132 Y HN 0.408 nan 8.280 nan 0.000 0.462 133 F N 0.044 120.012 119.950 0.030 0.000 2.626 133 F HA 0.880 5.407 4.527 0.000 0.000 0.311 133 F C -1.416 174.309 175.800 -0.126 0.000 1.088 133 F CA -1.595 56.301 58.000 -0.174 0.000 0.949 133 F CB 2.000 40.860 39.000 -0.233 0.000 1.322 133 F HN 0.434 nan 8.300 nan 0.000 0.461 134 K N 1.387 121.736 120.400 -0.084 0.000 2.568 134 K HA 0.779 5.099 4.320 -0.000 0.000 0.273 134 K C -2.389 174.302 176.600 0.151 0.000 0.951 134 K CA -0.832 55.413 56.287 -0.071 0.000 0.854 134 K CB 2.433 34.869 32.500 -0.106 0.000 1.424 134 K HN 0.746 nan 8.250 nan 0.000 0.427 135 I N 1.656 122.368 120.570 0.237 0.000 2.465 135 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 135 I C -0.413 175.942 176.117 0.396 0.000 1.014 135 I CA -0.442 61.104 61.300 0.410 0.000 1.093 135 I CB 2.360 40.671 38.000 0.518 0.000 1.267 135 I HN 0.817 nan 8.210 nan 0.000 0.431 136 T N 3.957 118.667 114.554 0.260 0.000 2.888 136 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 136 T C -0.575 173.968 174.700 -0.263 0.000 1.017 136 T CA -0.818 61.265 62.100 -0.029 0.000 1.022 136 T CB 1.630 70.359 68.868 -0.233 0.000 1.013 136 T HN 0.459 nan 8.240 nan 0.000 0.465 137 L N 3.140 124.046 121.223 -0.529 0.000 2.265 137 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 137 L C -1.357 175.405 176.870 -0.181 0.000 1.033 137 L CA -0.948 53.563 54.840 -0.549 0.000 0.814 137 L CB 0.510 42.016 42.059 -0.920 0.000 1.203 137 L HN 0.734 nan 8.230 nan 0.000 0.423 138 Y N 2.490 122.707 120.300 -0.138 0.000 2.360 138 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 138 Y C 0.706 176.713 175.900 0.177 0.000 1.039 138 Y CA -1.310 56.759 58.100 -0.053 0.000 1.109 138 Y CB 2.162 40.373 38.460 -0.415 0.000 1.201 138 Y HN 0.522 nan 8.280 nan 0.000 0.458 139 G N 2.021 111.145 108.800 0.538 0.000 2.566 139 G HA2 0.451 4.411 3.960 -0.000 0.000 0.311 139 G HA3 0.451 4.411 3.960 -0.000 0.000 0.311 139 G C 0.242 175.430 174.900 0.480 0.000 1.322 139 G CA -0.749 44.648 45.100 0.496 0.000 0.969 139 G HN 0.588 nan 8.290 nan 0.000 0.490 140 R N -0.176 120.488 120.500 0.274 0.000 2.115 140 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 140 R C 1.797 178.194 176.300 0.162 0.000 1.111 140 R CA 1.753 57.807 56.100 -0.076 0.000 0.976 140 R CB -0.036 30.130 30.300 -0.223 0.000 0.870 140 R HN 0.692 nan 8.270 nan 0.000 0.445 141 T N -3.596 111.093 114.554 0.225 0.000 2.927 141 T HA 0.314 4.664 4.350 -0.000 0.000 0.286 141 T C 0.477 175.228 174.700 0.085 0.000 1.040 141 T CA -0.942 61.277 62.100 0.198 0.000 1.010 141 T CB 1.748 70.658 68.868 0.069 0.000 1.177 141 T HN -0.044 nan 8.240 nan 0.000 0.546 142 K N 0.090 120.367 120.400 -0.206 0.000 2.439 142 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 142 K C 0.243 176.800 176.600 -0.072 0.000 1.041 142 K CA 0.808 56.946 56.287 -0.248 0.000 0.970 142 K CB 0.008 32.267 32.500 -0.401 0.000 0.773 142 K HN 0.604 nan 8.250 nan 0.000 0.479 146 S N 0.334 116.023 115.700 -0.019 0.000 2.345 146 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 146 S C 2.649 177.252 174.600 0.005 0.000 1.031 146 S CA 1.924 60.110 58.200 -0.024 0.000 0.996 146 S CB -0.980 62.206 63.200 -0.023 0.000 0.882 146 S HN 1.025 nan 8.310 nan 0.000 0.445 147 E N 1.214 121.419 120.200 0.009 0.000 2.130 147 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 147 E C 1.851 178.464 176.600 0.021 0.000 0.998 147 E CA 1.563 57.972 56.400 0.016 0.000 0.806 147 E CB -0.969 28.737 29.700 0.009 0.000 0.738 147 E HN 0.568 nan 8.360 nan 0.000 0.459 148 L N -1.055 120.174 121.223 0.010 0.000 2.354 148 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 148 L C 2.790 179.735 176.870 0.124 0.000 1.091 148 L CA 1.221 56.064 54.840 0.005 0.000 0.828 148 L CB -0.028 41.974 42.059 -0.096 0.000 0.973 148 L HN 0.308 nan 8.230 nan 0.000 0.461 149 K N 1.031 121.502 120.400 0.118 0.000 2.026 149 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 149 K C 2.017 178.788 176.600 0.286 0.000 1.048 149 K CA 1.857 58.275 56.287 0.218 0.000 0.929 149 K CB 0.107 32.590 32.500 -0.029 0.000 0.713 149 K HN 0.030 nan 8.250 nan 0.000 0.439 150 E N 0.553 120.842 120.200 0.149 0.000 2.152 150 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 150 E C 1.882 178.583 176.600 0.168 0.000 0.983 150 E CA 1.809 58.295 56.400 0.143 0.000 0.818 150 E CB -0.453 29.291 29.700 0.073 0.000 0.758 150 E HN 0.492 nan 8.360 nan 0.000 0.467 151 N N -0.050 118.746 118.700 0.161 0.000 2.244 151 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 151 N C 1.838 177.500 175.510 0.252 0.000 1.016 151 N CA 1.201 54.342 53.050 0.152 0.000 0.866 151 N CB -0.891 37.646 38.487 0.083 0.000 0.980 151 N HN 0.344 nan 8.380 nan 0.000 0.430 152 F N 0.616 120.652 119.950 0.144 0.000 2.113 152 F HA 0.040 4.567 4.527 0.000 0.000 0.297 152 F C 2.141 178.077 175.800 0.226 0.000 1.103 152 F CA 1.185 59.300 58.000 0.193 0.000 1.248 152 F CB -0.001 39.121 39.000 0.203 0.000 0.999 152 F HN 0.205 nan 8.300 nan 0.000 0.475 153 I N 0.290 120.966 120.570 0.177 0.000 2.226 153 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 153 I C 2.450 178.574 176.117 0.012 0.000 1.100 153 I CA 1.350 62.680 61.300 0.051 0.000 1.374 153 I CB -0.447 37.673 38.000 0.200 0.000 1.057 153 I HN 0.114 nan 8.210 nan 0.000 0.413 154 R N -0.049 120.500 120.500 0.082 0.000 2.066 154 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 154 R C 2.332 178.676 176.300 0.074 0.000 1.131 154 R CA 1.624 57.766 56.100 0.071 0.000 0.955 154 R CB -0.535 29.821 30.300 0.093 0.000 0.851 154 R HN 0.217 nan 8.270 nan 0.000 0.432 155 F N 1.571 121.497 119.950 -0.039 0.000 2.134 155 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 155 F C 2.137 177.890 175.800 -0.079 0.000 1.097 155 F CA 1.448 59.423 58.000 -0.040 0.000 1.264 155 F CB -0.279 38.722 39.000 0.001 0.000 1.001 155 F HN -0.128 nan 8.300 nan 0.000 0.479 156 S N 0.299 115.875 115.700 -0.206 0.000 2.359 156 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 156 S C 1.925 176.403 174.600 -0.204 0.000 1.035 156 S CA 1.636 59.655 58.200 -0.301 0.000 1.018 156 S CB -0.333 62.618 63.200 -0.416 0.000 0.876 156 S HN 0.382 nan 8.310 nan 0.000 0.448 157 K N 1.340 121.657 120.400 -0.140 0.000 2.147 157 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 157 K C 2.395 178.931 176.600 -0.107 0.000 1.049 157 K CA 1.395 57.630 56.287 -0.087 0.000 0.936 157 K CB -0.211 32.264 32.500 -0.041 0.000 0.722 157 K HN 0.464 nan 8.250 nan 0.000 0.446 158 S N 0.511 116.119 115.700 -0.154 0.000 2.515 158 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 158 S C 1.506 175.967 174.600 -0.230 0.000 0.987 158 S CA 0.540 58.642 58.200 -0.164 0.000 0.936 158 S CB -0.122 62.986 63.200 -0.152 0.000 0.766 158 S HN 0.206 nan 8.310 nan 0.000 0.528 159 L N 0.756 121.815 121.223 -0.274 0.000 2.628 159 L HA 0.369 4.709 4.340 -0.000 0.000 0.229 159 L C 1.682 178.503 176.870 -0.081 0.000 1.137 159 L CA 0.341 55.035 54.840 -0.244 0.000 0.909 159 L CB -0.351 41.546 42.059 -0.270 0.000 1.137 159 L HN 0.600 nan 8.230 nan 0.000 0.470 160 G N 0.537 109.300 108.800 -0.062 0.000 2.157 160 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 160 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 160 G C 0.044 174.946 174.900 0.002 0.000 0.982 160 G CA -0.267 44.822 45.100 -0.018 0.000 0.650 160 G HN 0.221 nan 8.290 nan 0.000 0.527 161 L N 1.925 123.147 121.223 -0.000 0.000 2.325 161 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 161 L C -1.693 175.163 176.870 -0.023 0.000 1.054 161 L CA -2.189 52.625 54.840 -0.044 0.000 0.804 161 L CB 1.610 43.632 42.059 -0.061 0.000 1.200 161 L HN -0.022 nan 8.230 nan 0.000 0.436 162 P HA 0.306 nan 4.420 nan 0.000 0.287 162 P C -0.408 176.941 177.300 0.081 0.000 1.290 162 P CA -0.687 62.441 63.100 0.048 0.000 0.889 162 P CB 1.439 33.176 31.700 0.061 0.000 1.190 163 E N 0.741 120.980 120.200 0.065 0.000 2.219 163 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 163 E C 1.371 178.010 176.600 0.065 0.000 0.998 163 E CA 1.632 58.075 56.400 0.072 0.000 0.818 163 E CB -0.682 29.063 29.700 0.076 0.000 0.741 163 E HN 0.511 nan 8.360 nan 0.000 0.477 164 N N -0.441 118.290 118.700 0.052 0.000 2.515 164 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 164 N C 0.677 176.117 175.510 -0.115 0.000 1.109 164 N CA 0.852 53.892 53.050 -0.017 0.000 0.903 164 N CB -0.177 38.289 38.487 -0.035 0.000 0.969 164 N HN 0.270 nan 8.380 nan 0.000 0.450 165 H N -0.207 118.846 119.070 -0.028 0.000 2.519 165 H HA 0.366 4.922 4.556 0.000 0.000 0.289 165 H C -0.249 175.035 175.328 -0.074 0.000 1.040 165 H CA -0.089 55.923 56.048 -0.060 0.000 1.165 165 H CB 0.647 30.358 29.762 -0.085 0.000 1.462 165 H HN 0.190 nan 8.280 nan 0.000 0.555 166 I N 1.117 121.694 120.570 0.011 0.000 2.545 166 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 166 I C -0.472 175.617 176.117 -0.048 0.000 1.040 166 I CA -0.759 60.522 61.300 -0.032 0.000 1.068 166 I CB 2.668 40.657 38.000 -0.018 0.000 1.251 166 I HN -0.257 nan 8.210 nan 0.000 0.424 167 V N 5.625 125.450 119.914 -0.148 0.000 3.040 167 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 167 V C -1.208 174.634 176.094 -0.420 0.000 1.115 167 V CA -0.663 61.566 62.300 -0.119 0.000 0.998 167 V CB 2.604 34.415 31.823 -0.019 0.000 1.042 167 V HN 0.448 nan 8.190 nan 0.000 0.433 168 F N 2.266 122.282 119.950 0.110 0.000 2.824 168 F HA 0.462 4.989 4.527 -0.000 0.000 0.375 168 F C -2.329 173.508 175.800 0.061 0.000 1.190 168 F CA -1.736 56.311 58.000 0.078 0.000 1.180 168 F CB 1.306 40.350 39.000 0.074 0.000 1.477 168 F HN 0.305 nan 8.300 nan 0.000 0.542 169 P HA -0.041 nan 4.420 nan 0.000 0.267 169 P C -0.555 176.822 177.300 0.128 0.000 1.195 169 P CA -0.140 63.041 63.100 0.135 0.000 0.773 169 P CB 0.597 32.376 31.700 0.130 0.000 0.837 170 V N 0.714 120.693 119.914 0.108 0.000 2.432 170 V HA 0.443 4.563 4.120 -0.000 0.000 0.275 170 V C -2.492 173.638 176.094 0.060 0.000 1.043 170 V CA -2.784 59.564 62.300 0.080 0.000 0.925 170 V CB 0.657 32.522 31.823 0.071 0.000 0.985 170 V HN 0.368 nan 8.190 nan 0.000 0.466 171 P HA 0.238 nan 4.420 nan 0.000 0.261 171 P C -0.238 177.058 177.300 -0.008 0.000 1.173 171 P CA 0.615 63.700 63.100 -0.024 0.000 0.760 171 P CB 0.193 31.859 31.700 -0.056 0.000 0.783 172 I N -0.834 119.728 120.570 -0.013 0.000 3.264 172 I HA 0.548 4.718 4.170 -0.000 0.000 0.315 172 I C -0.260 175.830 176.117 -0.044 0.000 1.154 172 I CA -0.780 60.517 61.300 -0.005 0.000 0.962 172 I CB 2.403 40.433 38.000 0.050 0.000 1.265 172 I HN -0.063 nan 8.210 nan 0.000 0.463 173 D N -0.298 120.060 120.400 -0.071 0.000 2.479 173 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 173 D C 0.087 176.317 176.300 -0.116 0.000 1.110 173 D CA 0.364 54.319 54.000 -0.075 0.000 0.841 173 D CB 0.387 41.146 40.800 -0.069 0.000 1.040 173 D HN 0.382 nan 8.370 nan 0.000 0.505 174 Q N 0.139 119.800 119.800 -0.232 0.000 2.332 174 Q HA 0.088 4.428 4.340 -0.000 0.000 0.263 174 Q C 1.117 176.971 176.000 -0.243 0.000 0.979 174 Q CA 0.076 55.637 55.803 -0.404 0.000 0.885 174 Q CB 1.369 29.470 28.738 -1.062 0.000 1.218 174 Q HN 0.267 nan 8.270 nan 0.000 0.405 175 c N 0.521 119.030 118.600 -0.153 0.000 5.816 175 c HA -0.260 4.310 4.570 -0.000 0.000 0.323 175 c C 1.628 175.739 174.090 0.035 0.000 2.386 175 c CA 1.219 57.529 56.329 -0.032 0.000 2.153 175 c CB -2.234 40.258 42.510 -0.029 0.000 3.164 175 c HN 0.935 nan 8.230 nan 0.000 0.303 176 I N -1.603 119.005 120.570 0.063 0.000 3.875 176 I HA 0.312 4.482 4.170 -0.000 0.000 0.329 176 I C 0.156 176.386 176.117 0.189 0.000 1.295 176 I CA 0.368 61.758 61.300 0.150 0.000 1.129 176 I CB -0.237 37.914 38.000 0.251 0.000 1.008 176 I HN 0.241 nan 8.210 nan 0.000 0.413 177 D N 0.000 120.469 120.400 0.115 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.067 54.000 0.112 0.000 0.868 177 D CB 0.000 40.848 40.800 0.079 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683