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 3pyv_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.520 120.225 118.700 0.008 0.000 2.659 2 N HA -0.046 4.694 4.740 0.000 0.000 0.194 2 N C 1.090 176.606 175.510 0.009 0.000 1.140 2 N CA 0.664 53.719 53.050 0.008 0.000 0.936 2 N CB -0.151 38.340 38.487 0.007 0.000 0.970 2 N HN 0.435 nan 8.380 nan 0.000 0.449 3 R N -0.282 120.224 120.500 0.010 0.000 2.055 3 R HA -0.007 4.333 4.340 0.000 0.000 0.228 3 R C 1.869 178.178 176.300 0.015 0.000 1.143 3 R CA 1.059 57.166 56.100 0.012 0.000 0.945 3 R CB -0.942 29.366 30.300 0.012 0.000 0.841 3 R HN 0.250 nan 8.270 nan 0.000 0.429 4 G N 0.518 109.327 108.800 0.015 0.000 5.186 4 G HA2 -0.466 3.494 3.960 0.000 0.000 0.291 4 G HA3 -0.466 3.494 3.960 0.000 0.000 0.291 4 G C 1.271 176.184 174.900 0.021 0.000 1.394 4 G CA 1.573 46.683 45.100 0.017 0.000 1.121 4 G HN 0.588 nan 8.290 nan 0.000 0.802 5 A N -0.739 122.094 122.820 0.023 0.000 1.935 5 A HA 0.515 4.835 4.320 0.000 0.000 0.214 5 A C 2.390 179.992 177.584 0.031 0.000 1.178 5 A CA 2.053 54.107 52.037 0.029 0.000 0.640 5 A CB -0.261 18.756 19.000 0.028 0.000 0.825 5 A HN 1.299 nan 8.150 nan 0.000 0.447 6 L N 0.646 121.883 121.223 0.024 0.000 2.079 6 L HA -0.150 4.190 4.340 0.000 0.000 0.210 6 L C 2.126 179.010 176.870 0.024 0.000 1.081 6 L CA 1.654 56.507 54.840 0.022 0.000 0.752 6 L CB -0.513 41.556 42.059 0.016 0.000 0.896 6 L HN 0.463 nan 8.230 nan 0.000 0.433 7 I N -1.051 119.534 120.570 0.024 0.000 2.179 7 I HA -0.330 3.840 4.170 0.000 0.000 0.242 7 I C 2.474 178.613 176.117 0.037 0.000 1.088 7 I CA 1.221 62.537 61.300 0.027 0.000 1.357 7 I CB -0.553 37.461 38.000 0.024 0.000 1.051 7 I HN 0.249 nan 8.210 nan 0.000 0.409 8 K N 1.208 121.634 120.400 0.043 0.000 2.015 8 K HA -0.202 4.118 4.320 0.000 0.000 0.216 8 K C 2.162 178.803 176.600 0.068 0.000 1.052 8 K CA 1.661 57.985 56.287 0.061 0.000 0.937 8 K CB -0.296 32.244 32.500 0.066 0.000 0.719 8 K HN 0.219 nan 8.250 nan 0.000 0.446 9 L N 0.373 121.631 121.223 0.058 0.000 2.081 9 L HA -0.244 4.096 4.340 0.000 0.000 0.212 9 L C 2.300 179.183 176.870 0.021 0.000 1.080 9 L CA 0.958 55.825 54.840 0.045 0.000 0.754 9 L CB -0.419 41.662 42.059 0.037 0.000 0.893 9 L HN 0.099 nan 8.230 nan 0.000 0.433 10 V N -0.355 119.572 119.914 0.022 0.000 2.332 10 V HA -0.297 3.823 4.120 0.000 0.000 0.248 10 V C 2.442 178.553 176.094 0.028 0.000 1.055 10 V CA 1.833 64.141 62.300 0.015 0.000 1.038 10 V CB -0.411 31.422 31.823 0.016 0.000 0.651 10 V HN 0.415 nan 8.190 nan 0.000 0.450 11 E N 0.728 120.958 120.200 0.050 0.000 2.333 11 E HA -0.112 4.238 4.350 0.000 0.000 0.200 11 E C 0.905 177.572 176.600 0.112 0.000 1.010 11 E CA 0.502 56.953 56.400 0.085 0.000 0.841 11 E CB -0.246 29.503 29.700 0.083 0.000 0.757 11 E HN 0.594 nan 8.360 nan 0.000 0.508 12 S N 0.413 116.128 115.700 0.024 0.000 2.434 12 S HA 0.244 4.714 4.470 0.000 0.000 0.318 12 S C 0.787 175.344 174.600 -0.071 0.000 1.062 12 S CA -0.624 57.527 58.200 -0.082 0.000 1.116 12 S CB 0.886 63.897 63.200 -0.315 0.000 0.977 12 S HN 0.276 nan 8.310 nan 0.000 0.480 13 R N 1.028 121.512 120.500 -0.027 0.000 2.344 13 R HA 0.115 4.455 4.340 0.000 0.000 0.209 13 R C 0.181 176.332 176.300 -0.248 0.000 0.886 13 R CA 0.110 56.107 56.100 -0.172 0.000 1.040 13 R CB -0.487 29.680 30.300 -0.222 0.000 1.114 13 R HN 0.493 nan 8.270 nan 0.000 0.547 14 Y N 2.944 123.076 120.300 -0.280 0.000 2.736 14 Y HA -0.053 4.497 4.550 0.000 0.000 0.298 14 Y C 0.990 176.701 175.900 -0.316 0.000 1.156 14 Y CA -0.225 57.722 58.100 -0.256 0.000 1.384 14 Y CB -0.787 37.523 38.460 -0.250 0.000 0.976 14 Y HN -0.141 nan 8.280 nan 0.000 0.556 15 V N 0.597 120.345 119.914 -0.277 0.000 2.585 15 V HA 0.127 4.247 4.120 0.000 0.000 0.296 15 V C 0.486 176.415 176.094 -0.275 0.000 1.035 15 V CA -1.012 61.038 62.300 -0.417 0.000 1.084 15 V CB 0.454 32.061 31.823 -0.360 0.000 0.953 15 V HN 0.080 nan 8.190 nan 0.000 0.483 16 R N 3.136 123.462 120.500 -0.291 0.000 2.532 16 R HA 0.574 4.914 4.340 0.000 0.000 0.295 16 R C 0.932 177.219 176.300 -0.022 0.000 0.968 16 R CA 0.195 56.259 56.100 -0.060 0.000 0.916 16 R CB 1.783 32.137 30.300 0.090 0.000 1.124 16 R HN 0.995 nan 8.270 nan 0.000 0.463 17 T N -3.504 111.051 114.554 0.002 0.000 3.058 17 T HA -0.006 4.344 4.350 0.000 0.000 0.278 17 T C 0.656 175.375 174.700 0.033 0.000 0.974 17 T CA -0.036 62.075 62.100 0.018 0.000 0.893 17 T CB 0.193 69.053 68.868 -0.012 0.000 1.138 17 T HN 0.558 nan 8.240 nan 0.000 0.529 18 D N 2.260 122.679 120.400 0.033 0.000 2.183 18 D HA -0.003 4.637 4.640 0.000 0.000 0.203 18 D C 0.693 177.013 176.300 0.033 0.000 0.969 18 D CA 0.212 54.227 54.000 0.025 0.000 0.842 18 D CB -0.456 40.352 40.800 0.015 0.000 0.957 18 D HN 0.463 nan 8.370 nan 0.000 0.484 19 L N 1.917 123.172 121.223 0.054 0.000 2.426 19 L HA 0.320 4.660 4.340 0.000 0.000 0.271 19 L C -2.048 174.867 176.870 0.074 0.000 1.169 19 L CA -1.564 53.306 54.840 0.050 0.000 0.836 19 L CB -0.560 41.538 42.059 0.064 0.000 1.112 19 L HN -0.101 nan 8.230 nan 0.000 0.465 20 P HA 0.253 nan 4.420 nan 0.000 0.282 20 P C -0.951 176.467 177.300 0.195 0.000 1.259 20 P CA -0.768 62.391 63.100 0.097 0.000 0.826 20 P CB 0.806 32.544 31.700 0.064 0.000 1.064 21 E N 1.093 121.363 120.200 0.116 0.000 2.452 21 E HA 0.237 4.587 4.350 0.000 0.000 0.261 21 E C -0.529 176.173 176.600 0.170 0.000 0.987 21 E CA 0.525 56.962 56.400 0.062 0.000 0.926 21 E CB -0.272 29.430 29.700 0.004 0.000 0.934 21 E HN 0.396 nan 8.360 nan 0.000 0.452 22 F N -0.243 119.660 119.950 -0.078 0.000 2.607 22 F HA 0.490 5.017 4.527 0.000 0.000 0.322 22 F C -0.359 175.408 175.800 -0.055 0.000 1.176 22 F CA -1.307 56.654 58.000 -0.065 0.000 0.977 22 F CB 1.098 40.049 39.000 -0.083 0.000 1.242 22 F HN 0.063 nan 8.300 nan 0.000 0.465 23 R N 3.346 123.843 120.500 -0.005 0.000 2.531 23 R HA 0.417 4.757 4.340 0.000 0.000 0.273 23 R C -2.432 173.879 176.300 0.018 0.000 1.070 23 R CA -1.613 54.451 56.100 -0.059 0.000 1.112 23 R CB 0.977 31.266 30.300 -0.017 0.000 1.049 23 R HN 0.407 nan 8.270 nan 0.000 0.508 24 P HA -0.045 nan 4.420 nan 0.000 0.267 24 P C 0.100 177.420 177.300 0.034 0.000 1.200 24 P CA 0.393 63.508 63.100 0.026 0.000 0.772 24 P CB 0.458 32.143 31.700 -0.025 0.000 0.855 25 G N 1.309 110.131 108.800 0.037 0.000 2.248 25 G HA2 -0.089 3.871 3.960 0.000 0.000 0.252 25 G HA3 -0.089 3.871 3.960 0.000 0.000 0.252 25 G C -0.849 174.080 174.900 0.049 0.000 1.085 25 G CA 0.047 45.162 45.100 0.025 0.000 0.845 25 G HN 0.899 nan 8.290 nan 0.000 0.494 26 D N -1.362 119.082 120.400 0.074 0.000 2.812 26 D HA 0.499 5.139 4.640 0.000 0.000 0.210 26 D C -0.158 176.193 176.300 0.085 0.000 1.260 26 D CA 0.049 54.092 54.000 0.072 0.000 0.817 26 D CB 0.522 41.365 40.800 0.072 0.000 1.694 26 D HN 0.404 nan 8.370 nan 0.000 0.530 27 T N 0.244 114.833 114.554 0.057 0.000 2.930 27 T HA 0.470 4.820 4.350 0.000 0.000 0.306 27 T C -0.140 174.584 174.700 0.039 0.000 1.045 27 T CA -0.077 62.055 62.100 0.053 0.000 1.134 27 T CB 0.426 69.313 68.868 0.031 0.000 0.961 27 T HN 0.885 nan 8.240 nan 0.000 0.545 28 V N 5.146 125.084 119.914 0.040 0.000 2.841 28 V HA 0.721 4.841 4.120 0.000 0.000 0.310 28 V C -0.710 175.402 176.094 0.030 0.000 1.090 28 V CA -1.287 61.004 62.300 -0.015 0.000 0.930 28 V CB 2.044 33.779 31.823 -0.147 0.000 1.014 28 V HN 1.046 nan 8.190 nan 0.000 0.425 29 R N 4.101 124.602 120.500 0.003 0.000 2.229 29 R HA 0.721 5.062 4.340 0.000 0.000 0.332 29 R C -1.135 175.171 176.300 0.011 0.000 0.989 29 R CA -0.265 55.854 56.100 0.031 0.000 0.842 29 R CB 1.591 31.897 30.300 0.010 0.000 1.119 29 R HN 1.094 nan 8.270 nan 0.000 0.456 30 V N 3.381 123.325 119.914 0.050 0.000 2.370 30 V HA 0.441 4.561 4.120 0.000 0.000 0.283 30 V C -0.697 175.398 176.094 0.001 0.000 1.023 30 V CA -0.373 61.904 62.300 -0.039 0.000 0.857 30 V CB 1.825 33.535 31.823 -0.188 0.000 0.985 30 V HN 0.807 nan 8.190 nan 0.000 0.443 31 S N 7.073 122.768 115.700 -0.009 0.000 2.400 31 S HA 0.407 4.877 4.470 0.000 0.000 0.295 31 S C -0.708 173.907 174.600 0.024 0.000 1.113 31 S CA -0.071 58.143 58.200 0.023 0.000 1.064 31 S CB -0.048 63.152 63.200 0.001 0.000 0.990 31 S HN 0.830 nan 8.310 nan 0.000 0.502 32 Y N 2.816 123.076 120.300 -0.067 0.000 2.361 32 Y HA 0.313 4.863 4.550 0.000 0.000 0.332 32 Y C 0.317 176.209 175.900 -0.013 0.000 1.101 32 Y CA -0.883 57.172 58.100 -0.075 0.000 1.137 32 Y CB 0.790 39.208 38.460 -0.070 0.000 1.207 32 Y HN 0.411 nan 8.280 nan 0.000 0.463 33 K N 4.618 124.767 120.400 -0.418 0.000 2.363 33 K HA 0.334 4.654 4.320 0.000 0.000 0.289 33 K C -1.230 175.339 176.600 -0.052 0.000 1.063 33 K CA -0.141 56.017 56.287 -0.214 0.000 0.967 33 K CB 0.493 32.842 32.500 -0.252 0.000 0.987 33 K HN 0.353 nan 8.250 nan 0.000 0.473 34 V N 3.783 123.739 119.914 0.070 0.000 2.555 34 V HA 0.181 4.301 4.120 0.000 0.000 0.302 34 V C -0.203 175.937 176.094 0.077 0.000 1.038 34 V CA -0.942 61.439 62.300 0.136 0.000 0.887 34 V CB 1.710 33.626 31.823 0.155 0.000 0.991 34 V HN 0.620 nan 8.190 nan 0.000 0.434 35 K N 3.452 123.899 120.400 0.078 0.000 2.273 35 K HA 0.277 4.597 4.320 0.000 0.000 0.287 35 K C 0.349 176.980 176.600 0.052 0.000 1.089 35 K CA -0.115 56.204 56.287 0.053 0.000 0.909 35 K CB 0.897 33.426 32.500 0.049 0.000 1.123 35 K HN 0.728 nan 8.250 nan 0.000 0.473 36 E N 3.269 123.495 120.200 0.043 0.000 3.381 36 E HA 0.148 4.498 4.350 0.000 0.000 0.509 36 E C 1.460 178.079 176.600 0.032 0.000 0.319 36 E CA 1.394 57.817 56.400 0.039 0.000 3.013 36 E CB -0.540 29.181 29.700 0.035 0.000 2.197 36 E HN 0.672 nan 8.360 nan 0.000 0.410 37 G N -0.049 108.767 108.800 0.026 0.000 2.505 37 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 37 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 37 G C 0.949 175.862 174.900 0.021 0.000 1.237 37 G CA 1.360 46.473 45.100 0.022 0.000 0.802 37 G HN 0.536 nan 8.290 nan 0.000 0.549 38 N N -0.865 117.847 118.700 0.019 0.000 2.162 38 N HA 0.079 4.819 4.740 0.000 0.000 0.232 38 N C 0.328 175.848 175.510 0.016 0.000 1.361 38 N CA -0.325 52.735 53.050 0.018 0.000 0.786 38 N CB 0.320 38.816 38.487 0.015 0.000 1.290 38 N HN 0.573 nan 8.380 nan 0.000 0.505 39 R N -0.632 119.879 120.500 0.018 0.000 3.024 39 R HA 0.764 5.104 4.340 0.000 0.000 0.224 39 R C -0.871 175.440 176.300 0.019 0.000 1.490 39 R CA -0.674 55.435 56.100 0.016 0.000 1.057 39 R CB 0.029 30.338 30.300 0.015 0.000 1.723 39 R HN -0.139 nan 8.270 nan 0.000 0.520 40 T N 1.197 115.760 114.554 0.015 0.000 3.103 40 T HA 0.317 4.667 4.350 0.000 0.000 0.352 40 T C -0.546 174.162 174.700 0.014 0.000 1.048 40 T CA -0.795 61.313 62.100 0.014 0.000 1.175 40 T CB 0.527 69.396 68.868 0.002 0.000 1.029 40 T HN 0.458 nan 8.240 nan 0.000 0.498 41 R N 1.666 122.181 120.500 0.026 0.000 2.611 41 R HA 0.729 5.069 4.340 0.000 0.000 0.243 41 R C 0.034 176.351 176.300 0.028 0.000 1.260 41 R CA -0.925 55.191 56.100 0.027 0.000 1.095 41 R CB 0.292 30.614 30.300 0.037 0.000 1.259 41 R HN 0.513 nan 8.270 nan 0.000 0.575 42 I N -2.188 118.402 120.570 0.033 0.000 2.595 42 I HA 0.274 4.444 4.170 0.000 0.000 0.275 42 I C -0.425 175.734 176.117 0.070 0.000 1.092 42 I CA -0.648 60.677 61.300 0.042 0.000 1.145 42 I CB 1.499 39.509 38.000 0.017 0.000 1.276 42 I HN 0.384 nan 8.210 nan 0.000 0.497 43 Q N 2.946 122.812 119.800 0.109 0.000 2.361 43 Q HA 0.118 4.458 4.340 0.000 0.000 0.276 43 Q C -0.582 175.504 176.000 0.144 0.000 1.022 43 Q CA 0.402 56.278 55.803 0.122 0.000 0.898 43 Q CB 0.792 29.622 28.738 0.154 0.000 1.246 43 Q HN 0.640 nan 8.270 nan 0.000 0.410 44 D N 1.479 121.947 120.400 0.113 0.000 2.437 44 D HA 0.503 5.143 4.640 0.000 0.000 0.259 44 D C -1.456 174.968 176.300 0.208 0.000 1.118 44 D CA -0.048 54.025 54.000 0.123 0.000 1.017 44 D CB 0.698 41.530 40.800 0.054 0.000 1.120 44 D HN 0.415 nan 8.370 nan 0.000 0.541 45 F N 0.542 120.512 119.950 0.032 0.000 2.881 45 F HA 0.147 4.674 4.527 0.000 0.000 0.348 45 F C -1.334 174.491 175.800 0.040 0.000 1.240 45 F CA -0.487 57.541 58.000 0.048 0.000 1.130 45 F CB 1.206 40.286 39.000 0.133 0.000 1.417 45 F HN 0.150 nan 8.300 nan 0.000 0.585 46 E N 5.044 125.201 120.200 -0.072 0.000 2.207 46 E HA 0.661 5.011 4.350 0.000 0.000 0.250 46 E C -0.776 175.805 176.600 -0.031 0.000 0.890 46 E CA -0.504 55.900 56.400 0.006 0.000 0.749 46 E CB 1.289 30.964 29.700 -0.042 0.000 1.193 46 E HN 0.837 nan 8.360 nan 0.000 0.423 47 G N 2.870 111.736 108.800 0.111 0.000 2.788 47 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 47 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 47 G C -1.020 173.944 174.900 0.107 0.000 1.392 47 G CA -0.921 44.233 45.100 0.090 0.000 0.810 47 G HN 0.385 nan 8.290 nan 0.000 0.508 48 I N 0.436 121.051 120.570 0.075 0.000 2.474 48 I HA 0.311 4.481 4.170 0.000 0.000 0.287 48 I C 0.758 176.937 176.117 0.104 0.000 1.048 48 I CA -0.531 60.810 61.300 0.069 0.000 1.383 48 I CB 1.487 39.497 38.000 0.016 0.000 1.412 48 I HN 0.150 nan 8.210 nan 0.000 0.531 49 V N 7.217 127.223 119.914 0.154 0.000 2.508 49 V HA 0.117 4.237 4.120 0.000 0.000 0.281 49 V C 0.696 176.845 176.094 0.091 0.000 1.041 49 V CA 0.434 62.866 62.300 0.221 0.000 1.016 49 V CB 0.886 32.962 31.823 0.422 0.000 0.984 49 V HN 0.696 nan 8.190 nan 0.000 0.478 50 I N 5.826 126.412 120.570 0.027 0.000 3.790 50 I HA 0.371 4.541 4.170 0.000 0.000 0.305 50 I C 0.891 176.887 176.117 -0.202 0.000 1.253 50 I CA 0.563 61.791 61.300 -0.121 0.000 1.355 50 I CB 0.094 38.004 38.000 -0.149 0.000 1.137 50 I HN 0.715 nan 8.210 nan 0.000 0.435 51 R N 1.190 121.640 120.500 -0.083 0.000 2.879 51 R HA 0.280 4.620 4.340 0.000 0.000 0.291 51 R C -1.931 174.395 176.300 0.043 0.000 1.246 51 R CA -0.332 55.708 56.100 -0.101 0.000 1.083 51 R CB 0.258 30.449 30.300 -0.182 0.000 1.274 51 R HN 0.024 nan 8.270 nan 0.000 0.393 52 I N 3.404 123.988 120.570 0.024 0.000 2.499 52 I HA 0.419 4.589 4.170 0.000 0.000 0.296 52 I C 0.577 176.699 176.117 0.009 0.000 0.992 52 I CA -0.713 60.609 61.300 0.036 0.000 1.297 52 I CB 1.499 39.430 38.000 -0.114 0.000 1.410 52 I HN 0.455 nan 8.210 nan 0.000 0.507 53 R N 5.350 125.866 120.500 0.027 0.000 2.639 53 R HA 0.355 4.695 4.340 0.000 0.000 0.273 53 R C -0.798 175.506 176.300 0.008 0.000 1.732 53 R CA -0.830 55.282 56.100 0.020 0.000 1.586 53 R CB 0.491 30.810 30.300 0.032 0.000 1.263 53 R HN 0.566 nan 8.270 nan 0.000 0.615 54 R N 1.501 121.998 120.500 -0.005 0.000 2.522 54 R HA 0.004 4.344 4.340 0.000 0.000 0.284 54 R C 0.379 176.684 176.300 0.009 0.000 1.032 54 R CA 0.496 56.593 56.100 -0.004 0.000 1.049 54 R CB 0.257 30.551 30.300 -0.010 0.000 0.956 54 R HN 0.470 nan 8.270 nan 0.000 0.422 55 N N 1.241 119.953 118.700 0.020 0.000 2.393 55 N HA 0.105 4.845 4.740 0.000 0.000 0.256 55 N C 0.133 175.688 175.510 0.074 0.000 1.449 55 N CA 0.738 53.806 53.050 0.030 0.000 0.887 55 N CB 0.338 38.828 38.487 0.005 0.000 1.374 55 N HN 0.693 nan 8.380 nan 0.000 0.503 56 G N 1.363 110.222 108.800 0.099 0.000 2.561 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.289 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.289 56 G C 0.368 175.461 174.900 0.321 0.000 1.169 56 G CA 0.008 45.216 45.100 0.179 0.000 0.980 56 G HN 0.435 nan 8.290 nan 0.000 0.550 57 F N 3.614 123.681 119.950 0.194 0.000 2.696 57 F HA 0.006 4.533 4.527 0.000 0.000 0.319 57 F C 2.106 177.999 175.800 0.155 0.000 1.218 57 F CA 1.377 59.541 58.000 0.273 0.000 1.369 57 F CB 0.128 39.221 39.000 0.156 0.000 1.111 57 F HN 1.130 nan 8.300 nan 0.000 0.615 58 N N 0.417 118.903 118.700 -0.357 0.000 2.608 58 N HA -0.323 4.417 4.740 0.000 0.000 0.246 58 N C -0.002 175.429 175.510 -0.132 0.000 1.162 58 N CA 0.372 53.177 53.050 -0.409 0.000 0.736 58 N CB -1.927 36.184 38.487 -0.628 0.000 1.078 58 N HN 0.583 nan 8.380 nan 0.000 0.554 59 T N 0.178 114.709 114.554 -0.037 0.000 2.900 59 T HA 0.350 4.700 4.350 0.000 0.000 0.307 59 T C 0.523 175.231 174.700 0.012 0.000 1.065 59 T CA 0.918 63.009 62.100 -0.014 0.000 1.105 59 T CB 1.203 70.066 68.868 -0.009 0.000 0.979 59 T HN 0.525 nan 8.240 nan 0.000 0.544 60 T N 0.925 115.530 114.554 0.086 0.000 2.681 60 T HA 0.776 5.126 4.350 0.000 0.000 0.296 60 T C -1.001 173.915 174.700 0.360 0.000 1.157 60 T CA -0.961 61.273 62.100 0.222 0.000 1.025 60 T CB 1.297 70.211 68.868 0.076 0.000 1.441 60 T HN 0.868 nan 8.240 nan 0.000 0.504 61 F N -1.504 118.489 119.950 0.071 0.000 2.713 61 F HA 0.803 5.330 4.527 0.000 0.000 0.311 61 F C -0.824 175.006 175.800 0.049 0.000 1.141 61 F CA -0.884 57.170 58.000 0.090 0.000 0.939 61 F CB 1.500 40.644 39.000 0.240 0.000 1.325 61 F HN 0.946 nan 8.300 nan 0.000 0.453 62 T N -0.192 114.335 114.554 -0.047 0.000 2.906 62 T HA 0.846 5.196 4.350 0.000 0.000 0.295 62 T C -1.471 173.192 174.700 -0.063 0.000 1.061 62 T CA -0.694 61.263 62.100 -0.238 0.000 1.000 62 T CB 1.743 70.502 68.868 -0.182 0.000 1.103 62 T HN 0.997 nan 8.240 nan 0.000 0.486 63 V N 1.297 121.130 119.914 -0.136 0.000 2.925 63 V HA 0.839 4.959 4.120 0.000 0.000 0.311 63 V C -0.427 175.733 176.094 0.110 0.000 1.104 63 V CA -1.232 61.111 62.300 0.072 0.000 0.954 63 V CB 1.984 33.941 31.823 0.223 0.000 1.022 63 V HN 1.206 nan 8.190 nan 0.000 0.427 64 R N 2.808 123.399 120.500 0.152 0.000 2.538 64 R HA 0.747 5.087 4.340 0.000 0.000 0.292 64 R C -1.030 175.321 176.300 0.086 0.000 1.008 64 R CA -0.554 55.615 56.100 0.116 0.000 0.896 64 R CB 1.882 32.199 30.300 0.028 0.000 1.187 64 R HN 0.976 nan 8.270 nan 0.000 0.440 65 K N 1.069 121.499 120.400 0.049 0.000 2.469 65 K HA 0.508 4.828 4.320 0.000 0.000 0.268 65 K C -1.485 175.069 176.600 -0.077 0.000 1.027 65 K CA -1.074 55.175 56.287 -0.063 0.000 0.893 65 K CB 2.007 34.382 32.500 -0.208 0.000 1.460 65 K HN 0.182 nan 8.250 nan 0.000 0.449 66 V N 1.751 121.609 119.914 -0.092 0.000 2.277 66 V HA 0.209 4.329 4.120 0.000 0.000 0.269 66 V C -0.376 175.646 176.094 -0.120 0.000 1.036 66 V CA -0.621 61.636 62.300 -0.072 0.000 0.821 66 V CB 0.669 32.472 31.823 -0.034 0.000 1.052 66 V HN 0.782 nan 8.190 nan 0.000 0.462 67 S N 5.692 121.294 115.700 -0.164 0.000 2.405 67 S HA 0.412 4.882 4.470 0.000 0.000 0.291 67 S C 0.038 174.552 174.600 -0.143 0.000 1.137 67 S CA -0.132 57.891 58.200 -0.295 0.000 1.061 67 S CB -0.519 62.469 63.200 -0.353 0.000 1.001 67 S HN 0.713 nan 8.310 nan 0.000 0.507 68 Y N 2.465 122.741 120.300 -0.041 0.000 3.001 68 Y HA -0.315 4.235 4.550 0.000 0.000 0.187 68 Y C 1.532 177.420 175.900 -0.021 0.000 1.462 68 Y CA 0.191 58.275 58.100 -0.027 0.000 0.936 68 Y CB -1.723 36.724 38.460 -0.022 0.000 1.337 68 Y HN 1.184 nan 8.280 nan 0.000 0.428 69 G N -0.829 108.042 108.800 0.118 0.000 2.196 69 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 69 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 69 G C -0.073 174.853 174.900 0.043 0.000 0.975 69 G CA 0.289 45.428 45.100 0.064 0.000 0.648 69 G HN 0.601 nan 8.290 nan 0.000 0.538 70 V N 0.820 120.759 119.914 0.043 0.000 2.459 70 V HA 0.743 4.863 4.120 0.000 0.000 0.295 70 V C 1.059 177.153 176.094 0.001 0.000 1.029 70 V CA -0.240 62.074 62.300 0.023 0.000 0.874 70 V CB 1.578 33.420 31.823 0.030 0.000 0.985 70 V HN 0.666 nan 8.190 nan 0.000 0.438 71 G N 3.250 112.051 108.800 0.001 0.000 2.503 71 G HA2 0.535 4.495 3.960 0.000 0.000 0.257 71 G HA3 0.535 4.495 3.960 0.000 0.000 0.257 71 G C -0.849 174.053 174.900 0.004 0.000 1.214 71 G CA -0.178 44.920 45.100 -0.004 0.000 0.839 71 G HN 0.633 nan 8.290 nan 0.000 0.559 72 V N 1.125 121.052 119.914 0.021 0.000 2.888 72 V HA 0.447 4.567 4.120 0.000 0.000 0.309 72 V C -0.620 175.542 176.094 0.112 0.000 1.114 72 V CA -0.884 61.457 62.300 0.068 0.000 0.940 72 V CB 2.066 33.964 31.823 0.125 0.000 1.021 72 V HN 0.869 nan 8.190 nan 0.000 0.426 73 E N 2.961 123.178 120.200 0.027 0.000 2.238 73 E HA 0.661 5.011 4.350 0.000 0.000 0.267 73 E C -1.032 175.408 176.600 -0.266 0.000 0.887 73 E CA -0.954 55.409 56.400 -0.062 0.000 0.769 73 E CB 3.195 32.850 29.700 -0.074 0.000 1.187 73 E HN 0.437 nan 8.360 nan 0.000 0.416 74 R N 2.005 122.163 120.500 -0.570 0.000 2.599 74 R HA 0.456 4.796 4.340 0.000 0.000 0.295 74 R C -1.072 174.571 176.300 -1.095 0.000 0.963 74 R CA -0.950 54.547 56.100 -1.006 0.000 0.883 74 R CB 1.371 30.629 30.300 -1.737 0.000 1.171 74 R HN 0.419 nan 8.270 nan 0.000 0.450 75 I N 3.849 123.855 120.570 -0.940 0.000 2.336 75 I HA 0.325 4.495 4.170 0.000 0.000 0.292 75 I C -0.871 174.717 176.117 -0.881 0.000 0.991 75 I CA 0.143 60.998 61.300 -0.742 0.000 1.227 75 I CB 0.919 38.679 38.000 -0.399 0.000 1.366 75 I HN 0.435 nan 8.210 nan 0.000 0.466 76 F N 7.385 126.973 119.950 -0.605 0.000 2.507 76 F HA 0.464 4.991 4.527 0.000 0.000 0.325 76 F C -2.145 173.553 175.800 -0.170 0.000 1.116 76 F CA -2.425 55.276 58.000 -0.498 0.000 0.930 76 F CB 1.808 40.292 39.000 -0.859 0.000 1.146 76 F HN 0.271 nan 8.300 nan 0.000 0.447 77 P HA -0.008 nan 4.420 nan 0.000 0.271 77 P C 0.709 178.206 177.300 0.329 0.000 1.233 77 P CA -0.103 63.121 63.100 0.208 0.000 0.764 77 P CB 0.793 32.594 31.700 0.169 0.000 0.825 78 L N 3.920 125.306 121.223 0.272 0.000 2.265 78 L HA -0.139 4.201 4.340 0.000 0.000 0.215 78 L C 0.260 177.157 176.870 0.045 0.000 1.117 78 L CA 2.052 56.996 54.840 0.174 0.000 0.782 78 L CB -0.860 41.128 42.059 -0.120 0.000 0.914 78 L HN 0.533 nan 8.230 nan 0.000 0.441 79 H N -1.313 117.929 119.070 0.287 0.000 2.528 79 H HA 0.197 4.753 4.556 0.000 0.000 0.256 79 H C 0.125 175.606 175.328 0.254 0.000 1.204 79 H CA -0.331 55.877 56.048 0.266 0.000 0.955 79 H CB 0.490 30.464 29.762 0.353 0.000 1.817 79 H HN 0.025 nan 8.280 nan 0.000 0.579 80 S N 1.835 117.711 115.700 0.293 0.000 2.474 80 S HA 0.083 4.553 4.470 0.000 0.000 0.276 80 S C -1.477 173.194 174.600 0.117 0.000 1.227 80 S CA -1.438 56.892 58.200 0.217 0.000 1.050 80 S CB 0.629 63.971 63.200 0.236 0.000 0.939 80 S HN 0.267 nan 8.310 nan 0.000 0.490 81 P HA -0.040 nan 4.420 nan 0.000 0.231 81 P C 0.456 177.716 177.300 -0.068 0.000 1.154 81 P CA 0.956 64.080 63.100 0.039 0.000 0.762 81 P CB 0.102 31.842 31.700 0.066 0.000 0.790 82 L N -2.362 118.765 121.223 -0.160 0.000 2.664 82 L HA 0.203 4.543 4.340 0.000 0.000 0.233 82 L C 0.884 177.386 176.870 -0.613 0.000 1.113 82 L CA -0.070 54.489 54.840 -0.469 0.000 0.896 82 L CB 0.126 41.729 42.059 -0.760 0.000 1.163 82 L HN -0.084 nan 8.230 nan 0.000 0.497 83 I N 0.690 121.094 120.570 -0.277 0.000 2.337 83 I HA -0.011 4.159 4.170 0.000 0.000 0.291 83 I C 1.170 177.223 176.117 -0.108 0.000 1.046 83 I CA -0.027 61.176 61.300 -0.161 0.000 1.324 83 I CB 1.580 39.559 38.000 -0.035 0.000 1.409 83 I HN 0.094 nan 8.210 nan 0.000 0.494 84 Q N 6.945 126.683 119.800 -0.104 0.000 1.990 84 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 84 Q C -0.580 175.395 176.000 -0.041 0.000 0.980 84 Q CA 1.738 57.502 55.803 -0.065 0.000 0.832 84 Q CB 0.348 29.054 28.738 -0.053 0.000 0.897 84 Q HN 0.697 nan 8.270 nan 0.000 0.427 85 K N -0.421 119.954 120.400 -0.041 0.000 2.589 85 K HA 0.338 4.658 4.320 0.000 0.000 0.265 85 K C -1.476 175.093 176.600 -0.052 0.000 0.935 85 K CA -0.431 55.834 56.287 -0.035 0.000 0.850 85 K CB 1.101 33.585 32.500 -0.026 0.000 1.372 85 K HN 0.205 nan 8.250 nan 0.000 0.420 86 I N 1.011 121.539 120.570 -0.071 0.000 2.330 86 I HA 0.362 4.532 4.170 0.000 0.000 0.286 86 I C -1.303 174.749 176.117 -0.108 0.000 1.025 86 I CA -0.493 60.736 61.300 -0.118 0.000 1.197 86 I CB 0.770 38.641 38.000 -0.215 0.000 1.358 86 I HN 0.544 nan 8.210 nan 0.000 0.467 87 D N 8.117 128.471 120.400 -0.076 0.000 2.325 87 D HA 0.241 4.881 4.640 0.000 0.000 0.251 87 D C 0.345 176.606 176.300 -0.065 0.000 1.196 87 D CA -0.036 53.933 54.000 -0.053 0.000 0.866 87 D CB 1.534 42.317 40.800 -0.028 0.000 1.101 87 D HN 0.640 nan 8.370 nan 0.000 0.476 88 I N 1.982 122.518 120.570 -0.058 0.000 3.060 88 I HA 0.184 4.354 4.170 0.000 0.000 0.285 88 I C 0.530 176.637 176.117 -0.015 0.000 1.190 88 I CA 0.226 61.502 61.300 -0.040 0.000 1.363 88 I CB 1.100 39.096 38.000 -0.008 0.000 1.396 88 I HN 0.181 nan 8.210 nan 0.000 0.607 89 V N 3.225 123.139 119.914 -0.001 0.000 4.500 89 V HA 0.404 4.524 4.120 0.000 0.000 0.499 89 V C -0.886 175.215 176.094 0.011 0.000 1.864 89 V CA 0.576 62.878 62.300 0.003 0.000 2.141 89 V CB -0.797 31.025 31.823 -0.001 0.000 1.043 89 V HN 1.052 nan 8.190 nan 0.000 0.481 90 Q N 1.395 121.207 119.800 0.020 0.000 3.195 90 Q HA 0.282 4.622 4.340 0.000 0.000 0.175 90 Q C -1.831 174.191 176.000 0.036 0.000 1.010 90 Q CA -0.070 55.748 55.803 0.025 0.000 1.149 90 Q CB 0.775 29.526 28.738 0.022 0.000 2.015 90 Q HN 0.456 nan 8.270 nan 0.000 0.571 91 R N 1.646 122.166 120.500 0.035 0.000 2.393 91 R HA 0.889 5.229 4.340 0.000 0.000 0.310 91 R C 0.016 176.338 176.300 0.037 0.000 0.968 91 R CA -0.192 55.932 56.100 0.041 0.000 0.867 91 R CB 1.836 32.158 30.300 0.036 0.000 1.124 91 R HN 0.696 nan 8.270 nan 0.000 0.450 92 G N 1.465 110.290 108.800 0.041 0.000 2.542 92 G HA2 0.318 4.278 3.960 0.000 0.000 0.311 92 G HA3 0.318 4.278 3.960 0.000 0.000 0.311 92 G C -0.750 174.173 174.900 0.039 0.000 1.298 92 G CA -0.748 44.376 45.100 0.039 0.000 0.973 92 G HN 0.300 nan 8.290 nan 0.000 0.487 93 R N 1.745 122.269 120.500 0.039 0.000 2.488 93 R HA 0.387 4.727 4.340 0.000 0.000 0.306 93 R C 1.232 177.565 176.300 0.055 0.000 1.271 93 R CA 0.698 56.822 56.100 0.040 0.000 1.022 93 R CB -0.100 30.222 30.300 0.037 0.000 1.054 93 R HN 0.536 nan 8.270 nan 0.000 0.500 94 A N 3.748 126.599 122.820 0.052 0.000 1.832 94 A HA -0.001 4.319 4.320 0.000 0.000 0.214 94 A C 1.272 178.908 177.584 0.087 0.000 1.204 94 A CA 1.246 53.325 52.037 0.069 0.000 0.606 94 A CB -0.172 18.855 19.000 0.045 0.000 0.849 94 A HN 0.791 nan 8.150 nan 0.000 0.445 95 R N -2.214 118.320 120.500 0.056 0.000 3.804 95 R HA -0.149 4.191 4.340 0.000 0.000 0.459 95 R C 0.041 176.369 176.300 0.047 0.000 1.009 95 R CA 1.567 57.694 56.100 0.045 0.000 1.210 95 R CB -1.766 28.558 30.300 0.042 0.000 1.860 95 R HN 0.897 nan 8.270 nan 0.000 0.526 96 R N -1.832 118.704 120.500 0.060 0.000 4.167 96 R HA 0.446 4.786 4.340 0.000 0.000 0.253 96 R C 0.484 176.814 176.300 0.050 0.000 1.057 96 R CA 0.199 56.337 56.100 0.063 0.000 1.305 96 R CB 0.080 30.441 30.300 0.102 0.000 1.245 96 R HN 0.083 nan 8.270 nan 0.000 0.550 97 A N 3.858 126.693 122.820 0.025 0.000 1.862 97 A HA -0.125 4.195 4.320 0.000 0.000 0.214 97 A C 0.174 177.734 177.584 -0.040 0.000 1.228 97 A CA 1.339 53.374 52.037 -0.004 0.000 0.665 97 A CB -0.442 18.557 19.000 -0.000 0.000 0.845 97 A HN 0.594 nan 8.150 nan 0.000 0.459 98 K N 0.275 120.649 120.400 -0.044 0.000 2.349 98 K HA 0.400 4.720 4.320 0.000 0.000 0.288 98 K C -0.792 175.702 176.600 -0.177 0.000 1.058 98 K CA 0.153 56.322 56.287 -0.197 0.000 0.953 98 K CB 0.659 33.114 32.500 -0.076 0.000 0.997 98 K HN 0.419 nan 8.250 nan 0.000 0.477 99 L N 1.266 122.285 121.223 -0.338 0.000 2.839 99 L HA 0.346 4.686 4.340 0.000 0.000 0.259 99 L C -0.559 176.115 176.870 -0.327 0.000 1.369 99 L CA -0.385 54.363 54.840 -0.155 0.000 0.845 99 L CB -0.608 41.400 42.059 -0.084 0.000 1.181 99 L HN 0.462 nan 8.230 nan 0.000 0.529 100 Y N -0.438 119.841 120.300 -0.035 0.000 2.571 100 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 100 Y C 2.131 177.982 175.900 -0.082 0.000 1.141 100 Y CA 0.617 58.677 58.100 -0.068 0.000 1.308 100 Y CB -1.058 37.396 38.460 -0.010 0.000 1.002 100 Y HN 0.534 nan 8.280 nan 0.000 0.551 101 F N 1.133 121.185 119.950 0.171 0.000 2.236 101 F HA -0.243 4.284 4.527 0.000 0.000 0.302 101 F C 1.835 177.680 175.800 0.074 0.000 1.073 101 F CA 0.949 59.014 58.000 0.108 0.000 1.336 101 F CB -1.114 37.931 39.000 0.075 0.000 1.040 101 F HN 0.129 nan 8.300 nan 0.000 0.507 102 I N -0.026 120.112 120.570 -0.720 0.000 2.756 102 I HA -0.094 4.076 4.170 0.000 0.000 0.262 102 I C 2.234 178.273 176.117 -0.130 0.000 1.225 102 I CA 0.990 61.987 61.300 -0.506 0.000 1.472 102 I CB -0.751 36.894 38.000 -0.591 0.000 1.094 102 I HN 0.060 nan 8.210 nan 0.000 0.454 103 R N 1.426 121.894 120.500 -0.052 0.000 2.105 103 R HA -0.083 4.257 4.340 0.000 0.000 0.239 103 R C 1.187 177.503 176.300 0.026 0.000 1.135 103 R CA 1.650 57.752 56.100 0.004 0.000 0.967 103 R CB -0.542 29.781 30.300 0.039 0.000 0.861 103 R HN 0.576 nan 8.270 nan 0.000 0.442 104 N N -0.082 118.652 118.700 0.058 0.000 2.280 104 N HA 0.012 4.753 4.740 0.000 0.000 0.192 104 N C 1.472 177.024 175.510 0.069 0.000 1.109 104 N CA 0.352 53.439 53.050 0.062 0.000 0.855 104 N CB 0.479 39.009 38.487 0.073 0.000 0.974 104 N HN 0.219 nan 8.380 nan 0.000 0.482 105 L N 0.977 122.249 121.223 0.081 0.000 2.316 105 L HA 0.060 4.400 4.340 0.000 0.000 0.207 105 L C 0.251 177.148 176.870 0.045 0.000 1.070 105 L CA 0.094 54.982 54.840 0.081 0.000 0.820 105 L CB -0.217 41.923 42.059 0.136 0.000 0.992 105 L HN 0.049 nan 8.230 nan 0.000 0.466 106 S N 1.954 117.668 115.700 0.023 0.000 4.268 106 S HA -0.155 4.315 4.470 0.000 0.000 0.291 106 S C -0.335 174.274 174.600 0.016 0.000 0.440 106 S CA 0.871 59.076 58.200 0.009 0.000 1.363 106 S CB -1.018 62.184 63.200 0.003 0.000 1.853 106 S HN 0.710 nan 8.310 nan 0.000 0.331 107 D N 2.728 123.139 120.400 0.017 0.000 4.961 107 D HA 0.069 4.709 4.640 0.000 0.000 0.369 107 D C 0.797 177.109 176.300 0.020 0.000 1.778 107 D CA -0.109 53.902 54.000 0.018 0.000 1.016 107 D CB -0.621 40.193 40.800 0.023 0.000 1.513 107 D HN 0.500 nan 8.370 nan 0.000 0.667 108 R N 0.504 121.018 120.500 0.023 0.000 2.161 108 R HA 0.252 4.592 4.340 0.000 0.000 0.213 108 R C 1.418 177.738 176.300 0.033 0.000 1.055 108 R CA 1.029 57.144 56.100 0.024 0.000 0.996 108 R CB -0.326 29.986 30.300 0.021 0.000 0.901 108 R HN 0.377 nan 8.270 nan 0.000 0.456 109 E N 1.204 121.428 120.200 0.040 0.000 2.153 109 E HA -0.122 4.228 4.350 0.000 0.000 0.194 109 E C 1.896 178.541 176.600 0.075 0.000 0.988 109 E CA 1.038 57.471 56.400 0.055 0.000 0.811 109 E CB -0.019 29.717 29.700 0.060 0.000 0.746 109 E HN 0.334 nan 8.360 nan 0.000 0.466 110 I N 1.006 121.616 120.570 0.067 0.000 2.087 110 I HA -0.347 3.823 4.170 0.000 0.000 0.240 110 I C 2.429 178.581 176.117 0.058 0.000 1.054 110 I CA 1.630 62.968 61.300 0.063 0.000 1.311 110 I CB -0.935 37.078 38.000 0.021 0.000 1.024 110 I HN 0.152 nan 8.210 nan 0.000 0.402 111 R N 0.674 121.198 120.500 0.040 0.000 2.103 111 R HA -0.219 4.121 4.340 0.000 0.000 0.242 111 R C 2.359 178.684 176.300 0.041 0.000 1.142 111 R CA 2.135 58.256 56.100 0.035 0.000 0.960 111 R CB -0.336 29.979 30.300 0.025 0.000 0.858 111 R HN 0.480 nan 8.270 nan 0.000 0.439 112 R N 0.305 120.832 120.500 0.044 0.000 2.235 112 R HA -0.048 4.292 4.340 0.000 0.000 0.213 112 R C 1.693 178.026 176.300 0.054 0.000 1.059 112 R CA 1.431 57.556 56.100 0.042 0.000 0.997 112 R CB -0.074 30.248 30.300 0.036 0.000 0.884 112 R HN -0.004 nan 8.270 nan 0.000 0.462 113 K N 0.056 120.503 120.400 0.079 0.000 2.242 113 K HA 0.279 4.599 4.320 0.000 0.000 0.200 113 K C 0.238 176.906 176.600 0.114 0.000 1.050 113 K CA 0.401 56.755 56.287 0.112 0.000 0.981 113 K CB 0.519 33.137 32.500 0.198 0.000 0.795 113 K HN 0.123 nan 8.250 nan 0.000 0.477 114 L N 3.474 124.751 121.223 0.090 0.000 2.843 114 L HA 0.274 4.614 4.340 0.000 0.000 0.234 114 L C -0.336 176.563 176.870 0.049 0.000 1.264 114 L CA -0.657 54.226 54.840 0.071 0.000 1.052 114 L CB 0.204 42.295 42.059 0.054 0.000 1.372 114 L HN 0.170 nan 8.230 nan 0.000 0.466 115 R N 0.761 121.289 120.500 0.046 0.000 3.016 115 R HA 0.182 4.522 4.340 0.000 0.000 0.285 115 R C 0.296 176.615 176.300 0.032 0.000 1.041 115 R CA -0.121 55.999 56.100 0.035 0.000 1.196 115 R CB 0.112 30.430 30.300 0.031 0.000 1.160 115 R HN 0.294 nan 8.270 nan 0.000 0.530 116 A N 1.020 123.856 122.820 0.026 0.000 2.320 116 A HA 0.050 4.370 4.320 0.000 0.000 0.287 116 A C -0.052 177.546 177.584 0.024 0.000 1.181 116 A CA -0.562 51.490 52.037 0.025 0.000 0.831 116 A CB 0.349 19.361 19.000 0.021 0.000 1.102 116 A HN 0.609 nan 8.150 nan 0.000 0.513 117 D N 2.605 123.020 120.400 0.026 0.000 2.482 117 D HA 0.025 4.665 4.640 0.000 0.000 0.244 117 D C 1.368 177.679 176.300 0.020 0.000 1.242 117 D CA 0.269 54.283 54.000 0.023 0.000 1.097 117 D CB -0.049 40.766 40.800 0.025 0.000 1.109 117 D HN 0.592 nan 8.370 nan 0.000 0.510 118 R N 2.209 122.719 120.500 0.017 0.000 2.091 118 R HA -0.167 4.173 4.340 0.000 0.000 0.238 118 R C 2.100 178.408 176.300 0.013 0.000 1.136 118 R CA 1.086 57.195 56.100 0.015 0.000 0.959 118 R CB 0.023 30.331 30.300 0.013 0.000 0.856 118 R HN 0.365 nan 8.270 nan 0.000 0.437 119 K N 1.198 121.606 120.400 0.013 0.000 1.988 119 K HA -0.235 4.085 4.320 0.000 0.000 0.221 119 K C 1.972 178.579 176.600 0.012 0.000 1.053 119 K CA 1.838 58.132 56.287 0.011 0.000 0.959 119 K CB -0.119 32.387 32.500 0.011 0.000 0.728 119 K HN 0.119 nan 8.250 nan 0.000 0.447 120 R N 0.283 120.791 120.500 0.015 0.000 2.189 120 R HA 0.003 4.343 4.340 0.000 0.000 0.223 120 R C 2.346 178.657 176.300 0.017 0.000 1.092 120 R CA 0.771 56.881 56.100 0.016 0.000 0.989 120 R CB -0.118 30.194 30.300 0.019 0.000 0.876 120 R HN 0.363 nan 8.270 nan 0.000 0.457 121 I N 1.191 121.771 120.570 0.017 0.000 2.113 121 I HA -0.265 3.905 4.170 0.000 0.000 0.238 121 I C 1.486 177.610 176.117 0.013 0.000 1.070 121 I CA 1.479 62.788 61.300 0.016 0.000 1.332 121 I CB -0.865 37.144 38.000 0.015 0.000 1.044 121 I HN 0.116 nan 8.210 nan 0.000 0.402 122 D N 1.478 121.885 120.400 0.012 0.000 2.149 122 D HA -0.211 4.429 4.640 0.000 0.000 0.194 122 D C 2.138 178.444 176.300 0.009 0.000 1.001 122 D CA 1.327 55.333 54.000 0.010 0.000 0.849 122 D CB -0.298 40.507 40.800 0.009 0.000 0.939 122 D HN 0.370 nan 8.370 nan 0.000 0.449 123 K N 0.412 120.818 120.400 0.010 0.000 2.032 123 K HA -0.140 4.180 4.320 0.000 0.000 0.209 123 K C 1.629 178.235 176.600 0.010 0.000 1.048 123 K CA 1.184 57.477 56.287 0.010 0.000 0.927 123 K CB -0.136 32.370 32.500 0.010 0.000 0.712 123 K HN 0.227 nan 8.250 nan 0.000 0.441 124 D N 0.562 120.969 120.400 0.012 0.000 2.077 124 D HA -0.100 4.540 4.640 0.000 0.000 0.197 124 D C 1.950 178.256 176.300 0.010 0.000 0.983 124 D CA 0.888 54.896 54.000 0.012 0.000 0.841 124 D CB -0.269 40.541 40.800 0.015 0.000 0.992 124 D HN 0.052 nan 8.370 nan 0.000 0.450 125 R N 1.371 121.877 120.500 0.009 0.000 2.170 125 R HA -0.073 4.267 4.340 0.000 0.000 0.242 125 R C 1.813 178.117 176.300 0.006 0.000 1.145 125 R CA 0.814 56.919 56.100 0.008 0.000 0.984 125 R CB -1.067 29.237 30.300 0.007 0.000 0.869 125 R HN 0.183 nan 8.270 nan 0.000 0.455 126 A N 1.575 124.399 122.820 0.007 0.000 2.385 126 A HA 0.176 4.496 4.320 0.000 0.000 0.197 126 A C 2.154 179.741 177.584 0.005 0.000 1.531 126 A CA 1.063 53.103 52.037 0.006 0.000 0.620 126 A CB -1.220 17.784 19.000 0.006 0.000 1.090 126 A HN 0.276 nan 8.150 nan 0.000 0.497 127 A N -0.913 121.910 122.820 0.006 0.000 2.298 127 A HA -0.162 4.158 4.320 0.000 0.000 0.215 127 A C 1.731 179.318 177.584 0.005 0.000 1.193 127 A CA 1.899 53.940 52.037 0.005 0.000 0.697 127 A CB -0.643 18.360 19.000 0.006 0.000 0.774 127 A HN 0.710 nan 8.150 nan 0.000 0.492 128 E N -0.842 119.361 120.200 0.006 0.000 2.057 128 E HA -0.000 4.350 4.350 0.000 0.000 0.191 128 E C 2.095 178.697 176.600 0.004 0.000 0.959 128 E CA 0.149 56.552 56.400 0.005 0.000 0.828 128 E CB -0.025 29.679 29.700 0.006 0.000 0.800 128 E HN 0.564 nan 8.360 nan 0.000 0.460 129 R N 0.515 121.017 120.500 0.004 0.000 2.237 129 R HA 0.002 4.342 4.340 0.000 0.000 0.219 129 R C 1.926 178.228 176.300 0.003 0.000 1.080 129 R CA 0.771 56.873 56.100 0.003 0.000 0.995 129 R CB -0.022 30.279 30.300 0.003 0.000 0.875 129 R HN 0.066 nan 8.270 nan 0.000 0.462 130 A N 0.708 123.530 122.820 0.003 0.000 2.081 130 A HA 0.176 4.496 4.320 0.000 0.000 0.214 130 A C 2.015 179.601 177.584 0.002 0.000 1.158 130 A CA 0.918 52.957 52.037 0.003 0.000 0.724 130 A CB 0.092 19.094 19.000 0.003 0.000 0.826 130 A HN 0.297 nan 8.150 nan 0.000 0.463 131 A N -0.545 122.276 122.820 0.002 0.000 2.308 131 A HA 0.194 4.514 4.320 0.000 0.000 0.217 131 A C 1.793 179.378 177.584 0.001 0.000 1.216 131 A CA 0.509 52.547 52.037 0.002 0.000 0.864 131 A CB -0.165 18.836 19.000 0.002 0.000 0.902 131 A HN 0.406 nan 8.150 nan 0.000 0.499 132 K N 0.340 120.741 120.400 0.001 0.000 2.057 132 K HA -0.161 4.159 4.320 0.000 0.000 0.207 132 K C 1.532 178.132 176.600 0.000 0.000 1.049 132 K CA 1.729 58.016 56.287 0.001 0.000 0.931 132 K CB -0.080 32.421 32.500 0.001 0.000 0.714 132 K HN 0.632 nan 8.250 nan 0.000 0.440 133 E N 0.457 120.658 120.200 0.001 0.000 2.152 133 E HA -0.118 4.232 4.350 0.000 0.000 0.192 133 E C 1.670 178.270 176.600 0.000 0.000 0.983 133 E CA 0.556 56.956 56.400 0.000 0.000 0.818 133 E CB 0.155 29.855 29.700 0.001 0.000 0.758 133 E HN 0.236 nan 8.360 nan 0.000 0.467 134 E N 0.595 120.795 120.200 0.000 0.000 2.338 134 E HA -0.094 4.256 4.350 0.000 0.000 0.197 134 E C 2.148 178.747 176.600 -0.001 0.000 1.007 134 E CA 0.503 56.903 56.400 -0.000 0.000 0.849 134 E CB 0.062 29.762 29.700 0.000 0.000 0.774 134 E HN 0.157 nan 8.360 nan 0.000 0.506 135 V N 1.504 121.417 119.914 -0.001 0.000 2.346 135 V HA -0.220 3.900 4.120 0.000 0.000 0.244 135 V C 2.233 178.326 176.094 -0.001 0.000 1.037 135 V CA 1.309 63.608 62.300 -0.001 0.000 1.029 135 V CB -0.443 31.380 31.823 -0.001 0.000 0.663 135 V HN 0.194 nan 8.190 nan 0.000 0.454 136 Q N 0.316 120.115 119.800 -0.001 0.000 1.715 136 Q HA -0.183 4.158 4.340 0.000 0.000 0.372 136 Q C 1.018 177.018 176.000 -0.001 0.000 0.998 136 Q CA 1.241 57.043 55.803 -0.001 0.000 0.894 136 Q CB -0.338 28.400 28.738 -0.001 0.000 0.947 136 Q HN 0.372 nan 8.270 nan 0.000 0.407 137 K N 0.000 120.399 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543