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 1i4h_1_A DATA FIRST_RESID 10 DATA SEQUENCE KDLRKKSELQ GTALGNLKQI YYYNEKAKTE NKESHDQFLQ HTILFKGFFT DATA SEQUENCE DHSWYNDLLV DFDSKDIVDK YKGKKVDLYG AYYGYQcAGG TPNKTAcMYG DATA SEQUENCE GVTLHDNNRL TEEKKVPINL WLDGKQNTVP LETVKTNKKN VTVQELDLQA DATA SEQUENCE RRYLQEKYNL YNSDVFDGKV QRGLIVFATS TEPSVNYDLF GAQGQYSNTL DATA SEQUENCE LRIYRDNKTI NSENMHIDIY LYTS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.503 176.600 -0.162 0.000 0.988 10 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 10 K CB 0.000 32.378 32.500 -0.204 0.000 1.064 11 D N 0.076 120.394 120.400 -0.136 0.000 3.082 11 D HA -0.149 4.491 4.640 0.000 0.000 0.216 11 D C -0.580 175.685 176.300 -0.059 0.000 1.114 11 D CA 0.948 54.897 54.000 -0.085 0.000 0.886 11 D CB -1.510 39.249 40.800 -0.068 0.000 1.096 11 D HN 0.299 nan 8.370 nan 0.000 0.431 12 L N -0.423 120.760 121.223 -0.066 0.000 2.360 12 L HA 0.536 4.877 4.340 0.000 0.000 0.271 12 L C 1.138 178.010 176.870 0.003 0.000 1.057 12 L CA -0.987 53.850 54.840 -0.006 0.000 0.803 12 L CB 0.820 42.890 42.059 0.018 0.000 1.207 12 L HN -0.105 nan 8.230 nan 0.000 0.445 13 R N 1.681 122.212 120.500 0.053 0.000 2.590 13 R HA 0.124 4.464 4.340 0.000 0.000 0.274 13 R C -0.599 175.697 176.300 -0.007 0.000 1.061 13 R CA 0.062 56.185 56.100 0.038 0.000 1.081 13 R CB 0.480 30.832 30.300 0.086 0.000 0.984 13 R HN 0.396 nan 8.270 nan 0.000 0.448 14 K N 3.397 123.744 120.400 -0.088 0.000 2.144 14 K HA 0.029 4.349 4.320 0.000 0.000 0.270 14 K C 0.550 176.947 176.600 -0.338 0.000 1.005 14 K CA -0.386 55.779 56.287 -0.203 0.000 0.932 14 K CB 1.382 33.795 32.500 -0.145 0.000 1.021 14 K HN 0.584 nan 8.250 nan 0.000 0.462 15 K N 1.454 121.448 120.400 -0.676 0.000 2.103 15 K HA -0.168 4.152 4.320 0.000 0.000 0.207 15 K C 1.677 178.118 176.600 -0.265 0.000 1.048 15 K CA 2.012 57.829 56.287 -0.782 0.000 0.930 15 K CB 0.009 31.948 32.500 -0.935 0.000 0.716 15 K HN 0.637 nan 8.250 nan 0.000 0.444 16 S N 0.292 115.875 115.700 -0.196 0.000 2.442 16 S HA -0.108 4.362 4.470 0.000 0.000 0.236 16 S C 1.356 175.915 174.600 -0.067 0.000 1.007 16 S CA 0.994 59.135 58.200 -0.099 0.000 0.965 16 S CB -0.144 63.005 63.200 -0.085 0.000 0.773 16 S HN 0.406 nan 8.310 nan 0.000 0.504 17 E N 0.551 120.707 120.200 -0.073 0.000 2.427 17 E HA 0.186 4.536 4.350 0.000 0.000 0.196 17 E C 0.041 176.629 176.600 -0.021 0.000 1.028 17 E CA 0.003 56.379 56.400 -0.042 0.000 0.864 17 E CB -0.067 29.610 29.700 -0.038 0.000 0.813 17 E HN 0.551 nan 8.360 nan 0.000 0.514 18 L N 2.402 123.619 121.223 -0.010 0.000 2.371 18 L HA 0.068 4.408 4.340 0.000 0.000 0.272 18 L C 0.643 177.511 176.870 -0.004 0.000 1.124 18 L CA -0.580 54.267 54.840 0.013 0.000 0.816 18 L CB 0.777 42.877 42.059 0.068 0.000 1.129 18 L HN 0.073 nan 8.230 nan 0.000 0.448 19 Q N 2.171 121.960 119.800 -0.019 0.000 2.272 19 Q HA 0.356 4.696 4.340 0.000 0.000 0.192 19 Q C 1.035 177.021 176.000 -0.024 0.000 1.059 19 Q CA 0.115 55.903 55.803 -0.025 0.000 1.084 19 Q CB 0.034 28.750 28.738 -0.038 0.000 1.139 19 Q HN 0.628 nan 8.270 nan 0.000 0.593 20 G N 0.289 109.075 108.800 -0.024 0.000 2.955 20 G HA2 -0.386 3.574 3.960 0.000 0.000 0.210 20 G HA3 -0.386 3.574 3.960 0.000 0.000 0.210 20 G C 1.254 176.135 174.900 -0.032 0.000 1.364 20 G CA 2.424 47.514 45.100 -0.016 0.000 0.788 20 G HN 0.970 nan 8.290 nan 0.000 0.715 21 T N -0.032 114.480 114.554 -0.071 0.000 2.760 21 T HA -0.052 4.298 4.350 0.000 0.000 0.269 21 T C 2.521 177.139 174.700 -0.138 0.000 1.047 21 T CA 2.484 64.519 62.100 -0.110 0.000 1.139 21 T CB -0.674 68.082 68.868 -0.187 0.000 0.855 21 T HN 0.737 nan 8.240 nan 0.000 0.471 22 A N 1.863 124.589 122.820 -0.157 0.000 1.892 22 A HA -0.029 4.291 4.320 0.000 0.000 0.218 22 A C 2.351 179.885 177.584 -0.083 0.000 1.188 22 A CA 1.926 53.877 52.037 -0.144 0.000 0.631 22 A CB -1.105 17.827 19.000 -0.113 0.000 0.822 22 A HN 0.490 nan 8.150 nan 0.000 0.447 23 L N -0.019 121.194 121.223 -0.016 0.000 2.012 23 L HA -0.076 4.264 4.340 0.000 0.000 0.210 23 L C 2.484 179.377 176.870 0.039 0.000 1.073 23 L CA 2.514 57.382 54.840 0.046 0.000 0.748 23 L CB -1.094 41.037 42.059 0.121 0.000 0.891 23 L HN 0.330 nan 8.230 nan 0.000 0.431 24 G N -0.911 107.912 108.800 0.038 0.000 2.422 24 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 24 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 24 G C 1.448 176.378 174.900 0.049 0.000 1.146 24 G CA 0.821 45.958 45.100 0.061 0.000 0.769 24 G HN 0.478 nan 8.290 nan 0.000 0.547 25 N N 0.393 119.083 118.700 -0.016 0.000 2.244 25 N HA -0.006 4.734 4.740 0.000 0.000 0.183 25 N C 2.276 177.767 175.510 -0.033 0.000 1.016 25 N CA 0.571 53.606 53.050 -0.025 0.000 0.866 25 N CB -0.148 38.290 38.487 -0.082 0.000 0.980 25 N HN 0.300 nan 8.380 nan 0.000 0.430 26 L N 1.185 122.345 121.223 -0.104 0.000 2.056 26 L HA -0.107 4.233 4.340 0.000 0.000 0.207 26 L C 2.506 179.384 176.870 0.014 0.000 1.078 26 L CA 1.100 55.819 54.840 -0.202 0.000 0.749 26 L CB -0.309 41.294 42.059 -0.760 0.000 0.901 26 L HN 0.112 nan 8.230 nan 0.000 0.433 27 K N -0.089 120.372 120.400 0.103 0.000 2.148 27 K HA -0.251 4.069 4.320 0.000 0.000 0.204 27 K C 2.179 178.938 176.600 0.264 0.000 1.050 27 K CA 1.268 57.712 56.287 0.262 0.000 0.942 27 K CB 0.120 32.752 32.500 0.220 0.000 0.724 27 K HN 0.103 nan 8.250 nan 0.000 0.446 28 Q N 1.178 121.120 119.800 0.238 0.000 2.046 28 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 28 Q C 1.813 177.901 176.000 0.146 0.000 0.975 28 Q CA 1.730 57.694 55.803 0.269 0.000 0.836 28 Q CB -0.118 28.706 28.738 0.144 0.000 0.896 28 Q HN 0.397 nan 8.270 nan 0.000 0.428 29 I N -0.751 119.841 120.570 0.036 0.000 2.142 29 I HA -0.282 3.888 4.170 0.000 0.000 0.240 29 I C 1.429 177.437 176.117 -0.180 0.000 1.078 29 I CA 1.438 62.653 61.300 -0.142 0.000 1.343 29 I CB -0.230 37.576 38.000 -0.322 0.000 1.046 29 I HN 0.263 nan 8.210 nan 0.000 0.405 30 Y N -2.148 118.245 120.300 0.156 0.000 2.511 30 Y HA -0.091 4.459 4.550 0.000 0.000 0.279 30 Y C 1.778 177.806 175.900 0.213 0.000 1.157 30 Y CA 0.488 58.711 58.100 0.205 0.000 1.300 30 Y CB 0.053 38.688 38.460 0.291 0.000 1.052 30 Y HN 0.177 nan 8.280 nan 0.000 0.529 31 Y N -2.556 117.803 120.300 0.098 0.000 2.736 31 Y HA 0.068 4.618 4.550 0.000 0.000 0.272 31 Y C 1.449 177.273 175.900 -0.127 0.000 1.118 31 Y CA 0.030 58.084 58.100 -0.078 0.000 1.248 31 Y CB -0.454 37.849 38.460 -0.261 0.000 1.437 31 Y HN -0.003 nan 8.280 nan 0.000 0.481 32 Y N 0.657 120.988 120.300 0.053 0.000 2.201 32 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 32 Y C 0.855 176.708 175.900 -0.078 0.000 1.119 32 Y CA 0.362 58.420 58.100 -0.071 0.000 1.127 32 Y CB -0.341 38.130 38.460 0.018 0.000 1.019 32 Y HN -0.039 nan 8.280 nan 0.000 0.514 33 N N 2.087 120.847 118.700 0.100 0.000 2.381 33 N HA -0.020 4.720 4.740 0.000 0.000 0.241 33 N C -0.523 174.964 175.510 -0.037 0.000 1.279 33 N CA 0.175 53.217 53.050 -0.014 0.000 0.896 33 N CB 0.246 38.672 38.487 -0.102 0.000 1.118 33 N HN 0.345 nan 8.380 nan 0.000 0.438 34 E N 0.458 120.625 120.200 -0.054 0.000 2.283 34 E HA 0.420 4.770 4.350 0.000 0.000 0.267 34 E C -0.572 176.026 176.600 -0.003 0.000 1.045 34 E CA -0.659 55.752 56.400 0.018 0.000 0.884 34 E CB 1.358 31.134 29.700 0.126 0.000 1.106 34 E HN 0.319 nan 8.360 nan 0.000 0.408 35 K N 0.348 120.797 120.400 0.082 0.000 2.281 35 K HA 0.628 4.948 4.320 0.000 0.000 0.242 35 K C -0.875 175.854 176.600 0.214 0.000 0.971 35 K CA -1.104 55.245 56.287 0.103 0.000 0.834 35 K CB 1.902 34.373 32.500 -0.048 0.000 1.181 35 K HN 0.561 nan 8.250 nan 0.000 0.435 36 A N 1.837 124.800 122.820 0.238 0.000 2.331 36 A HA 0.392 4.712 4.320 0.000 0.000 0.283 36 A C -0.636 176.897 177.584 -0.085 0.000 1.142 36 A CA -0.219 51.908 52.037 0.149 0.000 0.812 36 A CB 0.095 19.162 19.000 0.112 0.000 1.074 36 A HN 0.696 nan 8.150 nan 0.000 0.497 37 K N 1.542 121.882 120.400 -0.099 0.000 2.793 37 K HA 0.370 4.690 4.320 0.000 0.000 0.269 37 K C -1.342 175.181 176.600 -0.129 0.000 1.124 37 K CA 0.021 56.196 56.287 -0.186 0.000 1.074 37 K CB 1.852 34.158 32.500 -0.323 0.000 1.322 37 K HN 0.714 nan 8.250 nan 0.000 0.532 38 T N 0.952 115.447 114.554 -0.097 0.000 2.900 38 T HA 0.349 4.699 4.350 0.000 0.000 0.295 38 T C -1.082 173.563 174.700 -0.091 0.000 1.044 38 T CA -0.761 61.247 62.100 -0.152 0.000 0.995 38 T CB 1.961 70.638 68.868 -0.320 0.000 1.072 38 T HN 0.244 nan 8.240 nan 0.000 0.473 39 E N 1.539 121.677 120.200 -0.103 0.000 2.212 39 E HA 0.318 4.669 4.350 0.000 0.000 0.270 39 E C -0.297 176.165 176.600 -0.230 0.000 0.956 39 E CA -0.610 55.729 56.400 -0.102 0.000 0.825 39 E CB 1.212 30.893 29.700 -0.031 0.000 1.167 39 E HN 0.749 nan 8.360 nan 0.000 0.400 40 N N 2.055 120.499 118.700 -0.428 0.000 2.641 40 N HA -0.157 4.584 4.740 0.000 0.000 0.267 40 N C -1.550 173.846 175.510 -0.190 0.000 1.087 40 N CA 0.715 53.488 53.050 -0.461 0.000 0.731 40 N CB -0.279 37.928 38.487 -0.467 0.000 0.886 40 N HN 0.212 nan 8.380 nan 0.000 0.547 41 K N 1.513 121.851 120.400 -0.103 0.000 2.318 41 K HA 0.510 4.830 4.320 0.000 0.000 0.249 41 K C -0.027 176.653 176.600 0.133 0.000 0.942 41 K CA -0.580 55.699 56.287 -0.014 0.000 0.808 41 K CB 1.651 34.091 32.500 -0.101 0.000 1.189 41 K HN 0.559 nan 8.250 nan 0.000 0.428 42 E N -0.478 119.848 120.200 0.211 0.000 2.393 42 E HA 0.682 5.033 4.350 0.000 0.000 0.273 42 E C -1.254 175.492 176.600 0.243 0.000 0.918 42 E CA -0.862 55.689 56.400 0.252 0.000 0.773 42 E CB 2.205 31.995 29.700 0.150 0.000 1.275 42 E HN 0.298 nan 8.360 nan 0.000 0.451 43 S N 0.210 115.986 115.700 0.126 0.000 2.579 43 S HA 0.151 4.621 4.470 0.000 0.000 0.290 43 S C -0.950 173.574 174.600 -0.128 0.000 1.123 43 S CA -0.612 57.518 58.200 -0.116 0.000 0.894 43 S CB 0.721 63.688 63.200 -0.389 0.000 1.095 43 S HN 0.749 nan 8.310 nan 0.000 0.450 44 H N 1.524 120.540 119.070 -0.090 0.000 2.581 44 H HA 0.371 4.927 4.556 0.000 0.000 0.275 44 H C -0.673 174.596 175.328 -0.098 0.000 1.126 44 H CA -0.486 55.514 56.048 -0.081 0.000 1.097 44 H CB 0.062 29.798 29.762 -0.043 0.000 1.626 44 H HN 0.379 nan 8.280 nan 0.000 0.565 45 D N 2.236 122.445 120.400 -0.319 0.000 2.312 45 D HA 0.185 4.826 4.640 0.000 0.000 0.252 45 D C -0.140 176.065 176.300 -0.157 0.000 1.150 45 D CA 0.274 54.136 54.000 -0.230 0.000 0.870 45 D CB 1.769 42.411 40.800 -0.263 0.000 1.153 45 D HN 0.463 nan 8.370 nan 0.000 0.457 46 Q N 1.531 121.291 119.800 -0.066 0.000 2.572 46 Q HA 0.401 4.741 4.340 0.000 0.000 0.284 46 Q C -0.352 175.681 176.000 0.055 0.000 1.091 46 Q CA -0.835 54.953 55.803 -0.025 0.000 0.840 46 Q CB 2.170 30.887 28.738 -0.034 0.000 1.433 46 Q HN 0.467 nan 8.270 nan 0.000 0.471 47 F N -0.605 119.287 119.950 -0.097 0.000 1.964 47 F HA 0.399 4.926 4.527 0.000 0.000 0.248 47 F C -0.966 174.768 175.800 -0.110 0.000 1.051 47 F CA 0.057 58.003 58.000 -0.091 0.000 1.221 47 F CB 0.703 39.650 39.000 -0.089 0.000 1.497 47 F HN 0.323 nan 8.300 nan 0.000 0.653 48 L N 2.249 123.360 121.223 -0.186 0.000 2.330 48 L HA 0.308 4.648 4.340 0.000 0.000 0.271 48 L C 1.101 177.807 176.870 -0.273 0.000 1.013 48 L CA -0.563 54.049 54.840 -0.379 0.000 0.816 48 L CB 1.992 43.787 42.059 -0.439 0.000 1.287 48 L HN 0.333 nan 8.230 nan 0.000 0.435 49 Q N 1.182 120.838 119.800 -0.240 0.000 2.508 49 Q HA -0.158 4.183 4.340 0.000 0.000 0.214 49 Q C 0.751 176.745 176.000 -0.011 0.000 0.979 49 Q CA 1.369 57.109 55.803 -0.106 0.000 0.911 49 Q CB -0.307 28.395 28.738 -0.059 0.000 0.969 49 Q HN 0.777 nan 8.270 nan 0.000 0.504 50 H N -0.651 118.472 119.070 0.087 0.000 2.487 50 H HA 0.319 4.875 4.556 0.000 0.000 0.290 50 H C -0.163 175.322 175.328 0.261 0.000 1.081 50 H CA 0.211 56.351 56.048 0.153 0.000 1.116 50 H CB 0.362 30.221 29.762 0.162 0.000 1.560 50 H HN 0.210 nan 8.280 nan 0.000 0.548 51 T N -1.080 113.600 114.554 0.211 0.000 2.865 51 T HA 0.624 4.974 4.350 0.000 0.000 0.294 51 T C -0.736 174.056 174.700 0.154 0.000 1.119 51 T CA -0.863 61.407 62.100 0.283 0.000 1.007 51 T CB 2.673 71.639 68.868 0.164 0.000 1.225 51 T HN 0.203 nan 8.240 nan 0.000 0.515 52 I N 1.628 122.286 120.570 0.146 0.000 2.512 52 I HA 0.395 4.565 4.170 0.000 0.000 0.287 52 I C -1.367 174.608 176.117 -0.238 0.000 1.069 52 I CA -1.047 60.200 61.300 -0.088 0.000 1.056 52 I CB 2.136 40.062 38.000 -0.123 0.000 1.229 52 I HN 0.580 nan 8.210 nan 0.000 0.429 53 L N 7.197 128.246 121.223 -0.290 0.000 2.264 53 L HA 0.491 4.831 4.340 0.000 0.000 0.289 53 L C -1.298 175.330 176.870 -0.405 0.000 1.044 53 L CA 0.347 55.034 54.840 -0.254 0.000 0.807 53 L CB 0.408 42.396 42.059 -0.118 0.000 1.192 53 L HN 0.277 nan 8.230 nan 0.000 0.425 54 F N 5.020 124.910 119.950 -0.100 0.000 2.313 54 F HA 0.412 4.940 4.527 0.000 0.000 0.369 54 F C 0.477 176.257 175.800 -0.033 0.000 1.109 54 F CA -0.603 57.357 58.000 -0.068 0.000 1.132 54 F CB 0.647 39.586 39.000 -0.101 0.000 1.291 54 F HN 0.343 nan 8.300 nan 0.000 0.496 55 K N 1.496 121.957 120.400 0.101 0.000 2.249 55 K HA 0.450 4.770 4.320 0.000 0.000 0.280 55 K C 0.985 177.652 176.600 0.112 0.000 1.033 55 K CA 0.208 56.542 56.287 0.080 0.000 0.946 55 K CB 1.135 33.649 32.500 0.023 0.000 1.005 55 K HN 0.867 nan 8.250 nan 0.000 0.469 56 G N 2.562 111.431 108.800 0.115 0.000 2.155 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 56 G C 0.547 175.492 174.900 0.076 0.000 0.983 56 G CA 0.385 45.543 45.100 0.096 0.000 0.676 56 G HN 0.716 nan 8.290 nan 0.000 0.528 57 F N 0.432 120.331 119.950 -0.086 0.000 2.087 57 F HA 0.157 4.684 4.527 0.000 0.000 0.299 57 F C 1.377 176.953 175.800 -0.374 0.000 1.100 57 F CA 1.439 59.258 58.000 -0.302 0.000 1.226 57 F CB -0.181 38.507 39.000 -0.520 0.000 0.983 57 F HN 0.173 nan 8.300 nan 0.000 0.479 58 F N -0.278 119.691 119.950 0.031 0.000 2.375 58 F HA 0.294 4.821 4.527 0.000 0.000 0.333 58 F C 1.259 177.046 175.800 -0.021 0.000 1.104 58 F CA 0.368 58.350 58.000 -0.031 0.000 1.149 58 F CB 1.291 40.346 39.000 0.092 0.000 1.190 58 F HN -0.111 nan 8.300 nan 0.000 0.533 59 T N -4.206 110.448 114.554 0.168 0.000 3.186 59 T HA 0.078 4.429 4.350 0.000 0.000 0.292 59 T C 0.045 174.797 174.700 0.088 0.000 0.915 59 T CA 0.034 62.186 62.100 0.086 0.000 0.902 59 T CB 0.004 68.873 68.868 0.000 0.000 1.192 59 T HN 0.676 nan 8.240 nan 0.000 0.563 60 D N -0.288 120.193 120.400 0.135 0.000 2.563 60 D HA 0.037 4.678 4.640 0.000 0.000 0.256 60 D C -0.262 176.107 176.300 0.116 0.000 1.400 60 D CA -0.357 53.698 54.000 0.091 0.000 0.800 60 D CB -0.276 40.554 40.800 0.051 0.000 1.145 60 D HN 0.379 nan 8.370 nan 0.000 0.501 61 H N 2.242 121.370 119.070 0.095 0.000 2.604 61 H HA 0.216 4.772 4.556 0.000 0.000 0.306 61 H C 1.287 176.624 175.328 0.014 0.000 1.075 61 H CA 0.300 56.377 56.048 0.048 0.000 1.357 61 H CB 1.925 31.628 29.762 -0.100 0.000 1.426 61 H HN -0.062 nan 8.280 nan 0.000 0.470 62 S N 3.854 119.596 115.700 0.070 0.000 2.368 62 S HA -0.232 4.238 4.470 0.000 0.000 0.226 62 S C 1.654 176.262 174.600 0.013 0.000 1.044 62 S CA 1.476 59.672 58.200 -0.006 0.000 1.062 62 S CB -0.444 62.658 63.200 -0.164 0.000 0.931 62 S HN 0.706 nan 8.310 nan 0.000 0.440 63 W N 1.237 122.609 121.300 0.120 0.000 2.573 63 W HA 0.323 4.983 4.660 0.000 0.000 0.317 63 W C 0.961 177.268 176.519 -0.353 0.000 1.128 63 W CA -0.401 56.795 57.345 -0.249 0.000 1.407 63 W CB -1.383 27.714 29.460 -0.604 0.000 1.201 63 W HN 0.197 nan 8.180 nan 0.000 0.474 64 Y N 2.211 122.436 120.300 -0.124 0.000 2.550 64 Y HA -0.004 4.546 4.550 0.000 0.000 0.343 64 Y C 1.491 177.354 175.900 -0.062 0.000 1.245 64 Y CA 0.210 58.143 58.100 -0.279 0.000 1.462 64 Y CB -0.021 37.987 38.460 -0.754 0.000 1.340 64 Y HN 0.030 nan 8.280 nan 0.000 0.604 65 N N -0.101 118.781 118.700 0.303 0.000 2.782 65 N HA 0.038 4.778 4.740 0.000 0.000 0.244 65 N C -0.764 174.972 175.510 0.377 0.000 1.029 65 N CA 0.336 53.568 53.050 0.304 0.000 0.999 65 N CB 0.186 38.774 38.487 0.167 0.000 1.634 65 N HN 0.572 nan 8.380 nan 0.000 0.478 66 D N 0.772 121.335 120.400 0.271 0.000 2.332 66 D HA 0.415 5.055 4.640 0.000 0.000 0.252 66 D C -0.608 175.751 176.300 0.098 0.000 1.050 66 D CA -0.297 53.806 54.000 0.172 0.000 0.970 66 D CB 2.030 42.875 40.800 0.075 0.000 1.141 66 D HN -0.056 nan 8.370 nan 0.000 0.485 67 L N 1.347 122.544 121.223 -0.044 0.000 2.406 67 L HA 0.417 4.757 4.340 0.000 0.000 0.272 67 L C -1.881 174.882 176.870 -0.178 0.000 0.980 67 L CA -0.785 53.898 54.840 -0.261 0.000 0.831 67 L CB 1.595 43.174 42.059 -0.800 0.000 1.253 67 L HN 0.206 nan 8.230 nan 0.000 0.406 68 L N 6.470 127.556 121.223 -0.228 0.000 2.280 68 L HA 0.634 4.974 4.340 0.000 0.000 0.287 68 L C -1.075 175.663 176.870 -0.221 0.000 1.023 68 L CA -0.194 54.532 54.840 -0.190 0.000 0.819 68 L CB 1.512 43.430 42.059 -0.235 0.000 1.212 68 L HN 0.419 nan 8.230 nan 0.000 0.420 69 V N 4.538 124.384 119.914 -0.115 0.000 2.407 69 V HA 0.339 4.460 4.120 0.000 0.000 0.278 69 V C -0.242 175.746 176.094 -0.177 0.000 1.037 69 V CA -0.551 61.630 62.300 -0.198 0.000 0.900 69 V CB 1.437 33.209 31.823 -0.084 0.000 0.983 69 V HN 0.698 nan 8.190 nan 0.000 0.459 70 D N 2.961 123.154 120.400 -0.344 0.000 2.177 70 D HA 0.638 5.278 4.640 0.000 0.000 0.247 70 D C -0.730 175.432 176.300 -0.231 0.000 1.063 70 D CA 0.140 54.063 54.000 -0.129 0.000 0.867 70 D CB 1.008 41.647 40.800 -0.268 0.000 1.168 70 D HN 0.286 nan 8.370 nan 0.000 0.445 71 F N 0.452 120.514 119.950 0.186 0.000 2.661 71 F HA 0.280 4.807 4.527 0.000 0.000 0.347 71 F C 1.392 177.258 175.800 0.110 0.000 1.086 71 F CA -0.825 57.277 58.000 0.169 0.000 1.016 71 F CB 0.975 40.084 39.000 0.181 0.000 1.368 71 F HN 0.208 nan 8.300 nan 0.000 0.505 72 D N -0.296 120.298 120.400 0.324 0.000 2.123 72 D HA -0.001 4.639 4.640 0.000 0.000 0.200 72 D C 0.447 176.829 176.300 0.138 0.000 0.976 72 D CA 1.439 55.539 54.000 0.167 0.000 0.831 72 D CB 0.168 41.061 40.800 0.155 0.000 0.974 72 D HN 0.419 nan 8.370 nan 0.000 0.469 73 S N -1.872 113.946 115.700 0.196 0.000 2.688 73 S HA 0.390 4.861 4.470 0.000 0.000 0.275 73 S C 0.446 175.142 174.600 0.159 0.000 1.175 73 S CA -0.747 57.551 58.200 0.163 0.000 0.818 73 S CB 2.258 65.521 63.200 0.104 0.000 1.157 73 S HN -0.182 nan 8.310 nan 0.000 0.482 74 K N 0.822 121.289 120.400 0.113 0.000 2.097 74 K HA -0.017 4.304 4.320 0.000 0.000 0.205 74 K C 1.216 177.822 176.600 0.010 0.000 1.050 74 K CA 2.018 58.340 56.287 0.058 0.000 0.938 74 K CB -0.873 31.650 32.500 0.038 0.000 0.718 74 K HN 0.581 nan 8.250 nan 0.000 0.442 75 D N 0.591 121.002 120.400 0.018 0.000 2.106 75 D HA -0.184 4.456 4.640 0.000 0.000 0.191 75 D C 1.981 178.259 176.300 -0.038 0.000 0.997 75 D CA 1.799 55.794 54.000 -0.008 0.000 0.834 75 D CB -0.217 40.589 40.800 0.009 0.000 0.956 75 D HN 0.291 nan 8.370 nan 0.000 0.448 76 I N 0.790 121.357 120.570 -0.005 0.000 2.208 76 I HA -0.241 3.929 4.170 0.000 0.000 0.245 76 I C 2.518 178.521 176.117 -0.190 0.000 1.097 76 I CA 0.563 61.850 61.300 -0.022 0.000 1.363 76 I CB -0.312 37.772 38.000 0.141 0.000 1.051 76 I HN -0.110 nan 8.210 nan 0.000 0.413 77 V N 0.949 120.708 119.914 -0.259 0.000 2.252 77 V HA -0.333 3.787 4.120 0.000 0.000 0.249 77 V C 2.086 178.057 176.094 -0.205 0.000 1.056 77 V CA 2.192 64.273 62.300 -0.365 0.000 1.022 77 V CB -0.763 30.940 31.823 -0.200 0.000 0.641 77 V HN 0.411 nan 8.190 nan 0.000 0.445 78 D N -0.058 120.257 120.400 -0.141 0.000 2.228 78 D HA -0.175 4.465 4.640 0.000 0.000 0.203 78 D C 2.181 178.386 176.300 -0.158 0.000 0.988 78 D CA 1.161 55.093 54.000 -0.114 0.000 0.864 78 D CB -0.238 40.511 40.800 -0.085 0.000 0.928 78 D HN 0.500 nan 8.370 nan 0.000 0.469 79 K N -0.698 119.543 120.400 -0.265 0.000 2.217 79 K HA -0.093 4.227 4.320 0.000 0.000 0.202 79 K C 1.453 177.729 176.600 -0.539 0.000 1.051 79 K CA 0.802 56.821 56.287 -0.445 0.000 0.952 79 K CB 0.041 32.151 32.500 -0.650 0.000 0.736 79 K HN 0.343 nan 8.250 nan 0.000 0.453 80 Y N 0.523 120.778 120.300 -0.074 0.000 2.483 80 Y HA 0.141 4.691 4.550 0.000 0.000 0.258 80 Y C 0.532 176.434 175.900 0.004 0.000 1.083 80 Y CA -0.570 57.526 58.100 -0.007 0.000 1.283 80 Y CB 0.428 38.902 38.460 0.023 0.000 1.178 80 Y HN -0.200 nan 8.280 nan 0.000 0.515 81 K N 1.257 121.695 120.400 0.062 0.000 2.430 81 K HA 0.159 4.479 4.320 0.000 0.000 0.280 81 K C 1.102 177.738 176.600 0.060 0.000 1.063 81 K CA 1.273 57.581 56.287 0.034 0.000 1.071 81 K CB -0.219 32.270 32.500 -0.019 0.000 0.899 81 K HN 0.548 nan 8.250 nan 0.000 0.473 82 G N 3.449 112.309 108.800 0.100 0.000 2.299 82 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 82 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 82 G C -0.132 174.837 174.900 0.114 0.000 1.027 82 G CA 0.011 45.180 45.100 0.114 0.000 0.619 82 G HN 0.561 nan 8.290 nan 0.000 0.513 83 K N 0.458 120.932 120.400 0.123 0.000 2.120 83 K HA 0.517 4.838 4.320 0.000 0.000 0.245 83 K C 0.126 176.829 176.600 0.172 0.000 1.024 83 K CA -0.472 55.896 56.287 0.136 0.000 0.906 83 K CB 0.578 33.164 32.500 0.144 0.000 1.051 83 K HN 0.128 nan 8.250 nan 0.000 0.491 84 K N 1.168 121.666 120.400 0.163 0.000 2.285 84 K HA 0.195 4.515 4.320 0.000 0.000 0.286 84 K C -0.630 176.091 176.600 0.201 0.000 1.072 84 K CA -0.373 56.005 56.287 0.152 0.000 0.913 84 K CB 0.428 33.012 32.500 0.140 0.000 1.067 84 K HN 0.480 nan 8.250 nan 0.000 0.479 85 V N -0.622 119.391 119.914 0.165 0.000 3.074 85 V HA 0.656 4.776 4.120 0.000 0.000 0.314 85 V C -0.769 175.366 176.094 0.068 0.000 1.117 85 V CA -1.008 61.392 62.300 0.166 0.000 1.014 85 V CB 2.264 34.199 31.823 0.186 0.000 1.057 85 V HN 0.517 nan 8.190 nan 0.000 0.438 86 D N 1.658 122.114 120.400 0.094 0.000 2.185 86 D HA 0.749 5.389 4.640 0.000 0.000 0.247 86 D C -1.030 175.279 176.300 0.015 0.000 1.027 86 D CA -0.051 53.987 54.000 0.064 0.000 0.861 86 D CB 2.225 43.114 40.800 0.148 0.000 1.202 86 D HN 0.419 nan 8.370 nan 0.000 0.453 87 L N 1.822 123.042 121.223 -0.006 0.000 2.365 87 L HA 0.448 4.788 4.340 0.000 0.000 0.273 87 L C -1.252 175.661 176.870 0.072 0.000 1.000 87 L CA -0.793 54.030 54.840 -0.029 0.000 0.819 87 L CB 1.615 43.587 42.059 -0.144 0.000 1.284 87 L HN 0.368 nan 8.230 nan 0.000 0.418 88 Y N 2.424 122.686 120.300 -0.063 0.000 2.287 88 Y HA 0.645 5.195 4.550 0.000 0.000 0.325 88 Y C -0.177 175.679 175.900 -0.072 0.000 1.139 88 Y CA -0.393 57.685 58.100 -0.036 0.000 1.167 88 Y CB 1.575 40.023 38.460 -0.020 0.000 1.158 88 Y HN 0.657 nan 8.280 nan 0.000 0.434 89 G N 2.179 111.062 108.800 0.138 0.000 2.441 89 G HA2 0.557 4.518 3.960 0.000 0.000 0.294 89 G HA3 0.557 4.518 3.960 0.000 0.000 0.294 89 G C -1.943 172.986 174.900 0.048 0.000 1.393 89 G CA -0.371 44.771 45.100 0.070 0.000 0.796 89 G HN 0.805 nan 8.290 nan 0.000 0.494 90 A N -0.418 122.400 122.820 -0.003 0.000 2.309 90 A HA 0.803 5.123 4.320 0.000 0.000 0.298 90 A C -0.475 177.154 177.584 0.076 0.000 1.165 90 A CA -0.412 51.620 52.037 -0.007 0.000 0.821 90 A CB 0.125 19.078 19.000 -0.078 0.000 1.102 90 A HN 1.748 nan 8.150 nan 0.000 0.500 91 Y N 0.198 120.487 120.300 -0.018 0.000 2.598 91 Y HA 0.816 5.366 4.550 0.000 0.000 0.340 91 Y C -0.649 175.238 175.900 -0.022 0.000 1.038 91 Y CA -1.724 56.313 58.100 -0.104 0.000 1.100 91 Y CB 0.906 39.245 38.460 -0.202 0.000 1.281 91 Y HN 0.814 nan 8.280 nan 0.000 0.488 92 Y N -1.790 118.513 120.300 0.005 0.000 2.615 92 Y HA 0.798 5.348 4.550 0.000 0.000 0.341 92 Y C 0.106 175.982 175.900 -0.040 0.000 1.089 92 Y CA -1.308 56.769 58.100 -0.038 0.000 1.049 92 Y CB 1.673 40.148 38.460 0.024 0.000 1.296 92 Y HN 0.830 nan 8.280 nan 0.000 0.470 93 G N -0.520 108.423 108.800 0.238 0.000 2.781 93 G HA2 -0.032 3.928 3.960 0.000 0.000 0.208 93 G HA3 -0.032 3.928 3.960 0.000 0.000 0.208 93 G C -0.756 174.325 174.900 0.302 0.000 1.099 93 G CA -0.056 45.183 45.100 0.232 0.000 0.776 93 G HN 0.617 nan 8.290 nan 0.000 0.532 94 Y N 2.221 122.665 120.300 0.240 0.000 2.544 94 Y HA 0.226 4.776 4.550 0.000 0.000 0.330 94 Y C 1.098 177.095 175.900 0.161 0.000 1.136 94 Y CA -0.026 58.145 58.100 0.117 0.000 1.417 94 Y CB 0.151 38.610 38.460 -0.001 0.000 1.229 94 Y HN 0.404 nan 8.280 nan 0.000 0.532 95 Q N 2.546 122.063 119.800 -0.472 0.000 2.468 95 Q HA -0.294 4.046 4.340 0.000 0.000 0.289 95 Q C -0.730 175.225 176.000 -0.075 0.000 1.299 95 Q CA 0.959 56.524 55.803 -0.397 0.000 0.838 95 Q CB -1.721 26.647 28.738 -0.616 0.000 1.195 95 Q HN 0.628 nan 8.270 nan 0.000 0.456 96 c N -0.691 117.896 118.600 -0.022 0.000 2.408 96 c HA 0.915 5.485 4.570 0.000 0.000 0.321 96 c C 0.210 174.235 174.090 -0.108 0.000 1.245 96 c CA 0.521 56.815 56.329 -0.057 0.000 1.523 96 c CB 1.062 43.502 42.510 -0.117 0.000 2.178 96 c HN 0.605 nan 8.230 nan 0.000 0.488 97 A N 3.473 126.177 122.820 -0.193 0.000 2.593 97 A HA 0.943 5.263 4.320 0.000 0.000 0.304 97 A C 0.579 177.854 177.584 -0.515 0.000 1.233 97 A CA 0.205 52.092 52.037 -0.251 0.000 0.661 97 A CB 0.342 19.230 19.000 -0.188 0.000 1.338 97 A HN 2.383 nan 8.150 nan 0.000 0.495 98 G N -2.570 105.816 108.800 -0.691 0.000 2.352 98 G HA2 0.292 4.252 3.960 0.000 0.000 0.204 98 G HA3 0.292 4.252 3.960 0.000 0.000 0.204 98 G C 1.019 175.620 174.900 -0.498 0.000 1.004 98 G CA 0.866 45.180 45.100 -1.310 0.000 0.648 98 G HN 2.080 nan 8.290 nan 0.000 0.491 99 G N -0.493 108.146 108.800 -0.269 0.000 3.234 99 G HA2 0.521 4.481 3.960 0.000 0.000 0.159 99 G HA3 0.521 4.481 3.960 0.000 0.000 0.159 99 G C -0.056 174.814 174.900 -0.049 0.000 1.175 99 G CA 0.604 45.639 45.100 -0.108 0.000 0.900 99 G HN 0.663 nan 8.290 nan 0.000 0.621 100 T N 3.637 118.186 114.554 -0.008 0.000 2.778 100 T HA 0.233 4.583 4.350 0.000 0.000 0.282 100 T C -2.128 172.578 174.700 0.012 0.000 0.983 100 T CA -0.145 61.964 62.100 0.015 0.000 1.193 100 T CB 0.522 69.414 68.868 0.040 0.000 0.938 100 T HN 0.245 nan 8.240 nan 0.000 0.523 101 P HA -0.013 nan 4.420 nan 0.000 0.260 101 P C 0.397 177.712 177.300 0.025 0.000 1.172 101 P CA 0.163 63.268 63.100 0.008 0.000 0.760 101 P CB 0.227 31.933 31.700 0.011 0.000 0.773 102 N N 1.385 120.105 118.700 0.033 0.000 2.936 102 N HA -0.179 4.561 4.740 0.000 0.000 0.236 102 N C -0.004 175.557 175.510 0.085 0.000 0.930 102 N CA 1.582 54.667 53.050 0.059 0.000 0.966 102 N CB -1.117 37.400 38.487 0.050 0.000 1.090 102 N HN 0.591 nan 8.380 nan 0.000 0.592 103 K N -0.675 119.782 120.400 0.096 0.000 2.706 103 K HA 0.234 4.554 4.320 0.000 0.000 0.203 103 K C -0.646 176.103 176.600 0.249 0.000 1.102 103 K CA -0.006 56.365 56.287 0.140 0.000 1.058 103 K CB 1.198 33.751 32.500 0.089 0.000 0.779 103 K HN 0.019 nan 8.250 nan 0.000 0.483 104 T N 1.182 115.863 114.554 0.213 0.000 2.823 104 T HA 0.561 4.911 4.350 0.000 0.000 0.279 104 T C -0.548 174.138 174.700 -0.024 0.000 0.998 104 T CA -0.573 61.586 62.100 0.098 0.000 0.994 104 T CB 1.875 70.717 68.868 -0.044 0.000 0.960 104 T HN 0.210 nan 8.240 nan 0.000 0.448 105 A N 1.499 124.153 122.820 -0.277 0.000 2.340 105 A HA 0.721 5.041 4.320 0.000 0.000 0.331 105 A C -0.182 177.116 177.584 -0.477 0.000 1.140 105 A CA -0.615 51.071 52.037 -0.584 0.000 0.801 105 A CB 0.662 19.124 19.000 -0.896 0.000 1.234 105 A HN 0.947 nan 8.150 nan 0.000 0.469 106 c N 1.350 119.541 118.600 -0.681 0.000 2.470 106 c HA 0.908 5.478 4.570 0.000 0.000 0.341 106 c C -0.036 173.613 174.090 -0.735 0.000 1.190 106 c CA -0.350 55.499 56.329 -0.800 0.000 1.904 106 c CB 1.010 42.868 42.510 -1.086 0.000 2.354 106 c HN 0.952 nan 8.230 nan 0.000 0.509 107 M N 1.746 121.020 119.600 -0.544 0.000 2.373 107 M HA 0.413 4.893 4.480 0.000 0.000 0.290 107 M C -2.162 173.923 176.300 -0.358 0.000 1.143 107 M CA -0.302 54.818 55.300 -0.301 0.000 0.949 107 M CB 1.269 33.731 32.600 -0.230 0.000 1.756 107 M HN 0.770 nan 8.290 nan 0.000 0.494 108 Y N 2.857 123.132 120.300 -0.042 0.000 2.323 108 Y HA 0.646 5.196 4.550 0.000 0.000 0.331 108 Y C 1.195 176.993 175.900 -0.170 0.000 1.092 108 Y CA 1.198 59.244 58.100 -0.091 0.000 1.150 108 Y CB 1.346 39.836 38.460 0.051 0.000 1.200 108 Y HN 1.015 nan 8.280 nan 0.000 0.472 109 G N 1.869 110.518 108.800 -0.251 0.000 2.594 109 G HA2 -0.041 3.920 3.960 0.000 0.000 0.297 109 G HA3 -0.041 3.920 3.960 0.000 0.000 0.297 109 G C 0.914 175.692 174.900 -0.204 0.000 1.273 109 G CA 0.299 45.246 45.100 -0.255 0.000 0.974 109 G HN 1.907 nan 8.290 nan 0.000 0.552 110 G N -3.119 105.620 108.800 -0.102 0.000 2.160 110 G HA2 0.144 4.104 3.960 0.000 0.000 0.251 110 G HA3 0.144 4.104 3.960 0.000 0.000 0.251 110 G C 0.162 175.015 174.900 -0.079 0.000 1.008 110 G CA 0.969 46.023 45.100 -0.076 0.000 0.724 110 G HN 1.871 nan 8.290 nan 0.000 0.514 111 V N 0.855 120.695 119.914 -0.123 0.000 2.540 111 V HA 0.870 4.990 4.120 0.000 0.000 0.302 111 V C 0.425 176.364 176.094 -0.259 0.000 1.035 111 V CA 0.078 62.268 62.300 -0.184 0.000 0.873 111 V CB 1.965 33.664 31.823 -0.206 0.000 0.992 111 V HN 0.889 nan 8.190 nan 0.000 0.428 112 T N 1.868 116.371 114.554 -0.086 0.000 2.906 112 T HA 0.745 5.095 4.350 0.000 0.000 0.295 112 T C -0.621 174.200 174.700 0.202 0.000 1.075 112 T CA -0.823 61.323 62.100 0.076 0.000 1.005 112 T CB 1.472 70.395 68.868 0.093 0.000 1.136 112 T HN 0.323 nan 8.240 nan 0.000 0.498 113 L N 2.431 123.847 121.223 0.321 0.000 2.410 113 L HA 0.246 4.587 4.340 0.000 0.000 0.273 113 L C 1.789 178.783 176.870 0.206 0.000 1.152 113 L CA -0.471 54.541 54.840 0.285 0.000 0.855 113 L CB 0.397 42.589 42.059 0.222 0.000 1.129 113 L HN 0.879 nan 8.230 nan 0.000 0.463 114 H N 2.010 121.148 119.070 0.113 0.000 2.260 114 H HA -0.064 4.492 4.556 0.000 0.000 0.304 114 H C 0.063 175.429 175.328 0.064 0.000 1.059 114 H CA 0.912 57.006 56.048 0.077 0.000 1.305 114 H CB 0.191 29.994 29.762 0.067 0.000 1.388 114 H HN 0.589 nan 8.280 nan 0.000 0.496 115 D N 1.884 122.272 120.400 -0.020 0.000 2.772 115 D HA -0.087 4.553 4.640 0.000 0.000 0.227 115 D C 0.008 176.253 176.300 -0.092 0.000 1.114 115 D CA 0.908 54.854 54.000 -0.090 0.000 0.832 115 D CB -0.225 40.598 40.800 0.037 0.000 1.154 115 D HN 0.490 nan 8.370 nan 0.000 0.514 116 N N 1.970 120.591 118.700 -0.131 0.000 2.780 116 N HA -0.245 4.495 4.740 0.000 0.000 0.248 116 N C -0.090 175.382 175.510 -0.063 0.000 1.102 116 N CA 0.407 53.411 53.050 -0.076 0.000 0.697 116 N CB -1.309 37.159 38.487 -0.032 0.000 1.028 116 N HN 0.465 nan 8.380 nan 0.000 0.554 117 N N -0.240 118.401 118.700 -0.099 0.000 2.194 117 N HA 0.116 4.856 4.740 0.000 0.000 0.231 117 N C -0.436 175.048 175.510 -0.044 0.000 1.247 117 N CA -0.135 52.887 53.050 -0.047 0.000 0.884 117 N CB 0.513 38.990 38.487 -0.017 0.000 1.146 117 N HN 0.103 nan 8.380 nan 0.000 0.516 118 R N 0.736 121.195 120.500 -0.069 0.000 2.410 118 R HA 0.367 4.707 4.340 0.000 0.000 0.288 118 R C -0.676 175.615 176.300 -0.016 0.000 1.051 118 R CA -0.381 55.696 56.100 -0.038 0.000 1.021 118 R CB 0.795 31.065 30.300 -0.050 0.000 1.032 118 R HN 0.182 nan 8.270 nan 0.000 0.481 119 L N 1.977 123.199 121.223 -0.001 0.000 2.322 119 L HA 0.256 4.596 4.340 0.000 0.000 0.281 119 L C 1.643 178.516 176.870 0.005 0.000 1.014 119 L CA -0.463 54.379 54.840 0.003 0.000 0.815 119 L CB 1.896 43.960 42.059 0.007 0.000 1.247 119 L HN 0.661 nan 8.230 nan 0.000 0.421 120 T N 0.730 115.286 114.554 0.004 0.000 2.680 120 T HA -0.186 4.164 4.350 0.000 0.000 0.268 120 T C 0.448 175.153 174.700 0.008 0.000 1.033 120 T CA 1.606 63.710 62.100 0.005 0.000 1.152 120 T CB -0.109 68.761 68.868 0.004 0.000 0.859 120 T HN 0.537 nan 8.240 nan 0.000 0.452 121 E N -0.109 120.096 120.200 0.008 0.000 2.317 121 E HA 0.306 4.656 4.350 0.000 0.000 0.270 121 E C -0.944 175.663 176.600 0.011 0.000 0.885 121 E CA -0.556 55.850 56.400 0.009 0.000 0.760 121 E CB 1.987 31.691 29.700 0.007 0.000 1.227 121 E HN 0.213 nan 8.360 nan 0.000 0.434 122 E N 2.376 122.585 120.200 0.014 0.000 2.498 122 E HA -0.075 4.275 4.350 0.000 0.000 0.252 122 E C -0.694 175.912 176.600 0.011 0.000 1.025 122 E CA 0.092 56.502 56.400 0.016 0.000 0.938 122 E CB 0.454 30.165 29.700 0.019 0.000 0.947 122 E HN 0.118 nan 8.360 nan 0.000 0.478 123 K N 4.284 124.690 120.400 0.011 0.000 2.297 123 K HA 0.121 4.442 4.320 0.000 0.000 0.286 123 K C -0.985 175.618 176.600 0.004 0.000 1.053 123 K CA -0.139 56.152 56.287 0.007 0.000 0.940 123 K CB 0.706 33.212 32.500 0.010 0.000 1.019 123 K HN 0.237 nan 8.250 nan 0.000 0.475 124 K N 3.483 123.882 120.400 -0.002 0.000 2.253 124 K HA 0.266 4.586 4.320 0.000 0.000 0.277 124 K C -0.913 175.681 176.600 -0.011 0.000 1.053 124 K CA -0.890 55.391 56.287 -0.010 0.000 0.892 124 K CB 1.490 33.979 32.500 -0.019 0.000 1.102 124 K HN 0.298 nan 8.250 nan 0.000 0.469 125 V N 5.677 125.584 119.914 -0.010 0.000 2.408 125 V HA 0.128 4.248 4.120 0.000 0.000 0.267 125 V C -2.087 173.993 176.094 -0.022 0.000 1.047 125 V CA -2.017 60.282 62.300 -0.002 0.000 0.937 125 V CB 0.424 32.254 31.823 0.012 0.000 0.999 125 V HN 0.615 nan 8.190 nan 0.000 0.472 126 P HA 0.205 nan 4.420 nan 0.000 0.264 126 P C -0.514 176.766 177.300 -0.033 0.000 1.193 126 P CA 0.382 63.466 63.100 -0.025 0.000 0.763 126 P CB 0.399 32.097 31.700 -0.003 0.000 0.810 127 I N 3.553 124.063 120.570 -0.101 0.000 2.447 127 I HA 0.266 4.436 4.170 0.000 0.000 0.287 127 I C -0.143 175.847 176.117 -0.213 0.000 1.023 127 I CA -0.670 60.541 61.300 -0.147 0.000 1.083 127 I CB 1.676 39.566 38.000 -0.183 0.000 1.245 127 I HN 0.202 nan 8.210 nan 0.000 0.434 128 N N 7.692 126.235 118.700 -0.261 0.000 2.424 128 N HA 0.542 5.282 4.740 0.000 0.000 0.271 128 N C -1.150 173.911 175.510 -0.748 0.000 0.985 128 N CA -0.373 52.357 53.050 -0.533 0.000 0.921 128 N CB 2.802 41.008 38.487 -0.468 0.000 1.149 128 N HN 0.479 nan 8.380 nan 0.000 0.492 129 L N 2.043 122.750 121.223 -0.861 0.000 2.385 129 L HA 0.601 4.942 4.340 0.000 0.000 0.273 129 L C -1.363 175.033 176.870 -0.790 0.000 0.990 129 L CA -0.695 53.752 54.840 -0.655 0.000 0.821 129 L CB 1.762 43.643 42.059 -0.298 0.000 1.279 129 L HN 0.401 nan 8.230 nan 0.000 0.412 130 W N 5.763 126.893 121.300 -0.284 0.000 2.736 130 W HA 0.453 5.114 4.660 0.000 0.000 0.335 130 W C -1.225 175.129 176.519 -0.275 0.000 1.059 130 W CA -0.886 56.323 57.345 -0.227 0.000 1.226 130 W CB 2.189 31.535 29.460 -0.190 0.000 1.416 130 W HN 0.206 nan 8.180 nan 0.000 0.505 131 L N 4.670 125.881 121.223 -0.021 0.000 2.377 131 L HA 0.319 4.659 4.340 0.000 0.000 0.270 131 L C 0.153 176.967 176.870 -0.093 0.000 0.991 131 L CA -0.187 54.571 54.840 -0.136 0.000 0.851 131 L CB 0.395 42.383 42.059 -0.118 0.000 1.218 131 L HN 0.493 nan 8.230 nan 0.000 0.420 132 D N 4.537 124.812 120.400 -0.208 0.000 2.708 132 D HA -0.215 4.425 4.640 0.000 0.000 0.236 132 D C 1.142 177.433 176.300 -0.015 0.000 1.146 132 D CA 1.461 55.403 54.000 -0.097 0.000 0.662 132 D CB -0.877 39.922 40.800 -0.003 0.000 1.059 132 D HN 1.192 nan 8.370 nan 0.000 0.428 133 G N -0.476 108.319 108.800 -0.007 0.000 2.454 133 G HA2 -0.361 3.599 3.960 0.000 0.000 0.225 133 G HA3 -0.361 3.599 3.960 0.000 0.000 0.225 133 G C 0.401 175.436 174.900 0.225 0.000 1.138 133 G CA 0.438 45.587 45.100 0.081 0.000 0.667 133 G HN 0.439 nan 8.290 nan 0.000 0.512 134 K N 1.737 122.227 120.400 0.150 0.000 2.379 134 K HA 0.336 4.656 4.320 0.000 0.000 0.284 134 K C 0.632 177.306 176.600 0.125 0.000 1.044 134 K CA -0.133 56.237 56.287 0.139 0.000 0.974 134 K CB 0.848 33.387 32.500 0.065 0.000 0.962 134 K HN 0.507 nan 8.250 nan 0.000 0.474 135 Q N 2.266 122.115 119.800 0.082 0.000 2.392 135 Q HA 0.018 4.358 4.340 0.000 0.000 0.262 135 Q C -0.845 175.060 176.000 -0.158 0.000 1.003 135 Q CA 0.492 56.177 55.803 -0.196 0.000 0.888 135 Q CB 0.551 29.191 28.738 -0.165 0.000 1.260 135 Q HN 0.506 nan 8.270 nan 0.000 0.435 136 N N 1.402 119.961 118.700 -0.234 0.000 2.371 136 N HA 0.226 4.966 4.740 0.000 0.000 0.291 136 N C -1.567 173.865 175.510 -0.129 0.000 1.053 136 N CA -0.515 52.471 53.050 -0.105 0.000 0.870 136 N CB 1.829 40.316 38.487 -0.000 0.000 1.503 136 N HN 0.477 nan 8.380 nan 0.000 0.485 137 T N 1.456 115.960 114.554 -0.084 0.000 2.870 137 T HA 0.162 4.512 4.350 0.000 0.000 0.300 137 T C 0.155 174.818 174.700 -0.061 0.000 0.989 137 T CA -0.050 61.994 62.100 -0.092 0.000 1.139 137 T CB 0.814 69.642 68.868 -0.068 0.000 0.920 137 T HN 0.049 nan 8.240 nan 0.000 0.537 138 V N 6.362 126.206 119.914 -0.115 0.000 2.448 138 V HA 0.331 4.451 4.120 0.000 0.000 0.295 138 V C -2.057 173.919 176.094 -0.197 0.000 1.025 138 V CA -2.015 60.185 62.300 -0.166 0.000 0.859 138 V CB 1.420 33.095 31.823 -0.247 0.000 0.988 138 V HN 0.729 nan 8.190 nan 0.000 0.431 139 P HA 0.149 nan 4.420 nan 0.000 0.265 139 P C 0.902 178.098 177.300 -0.173 0.000 1.187 139 P CA 0.049 63.056 63.100 -0.155 0.000 0.766 139 P CB 0.665 32.290 31.700 -0.124 0.000 0.820 140 L N 2.099 123.255 121.223 -0.113 0.000 2.201 140 L HA -0.173 4.167 4.340 0.000 0.000 0.212 140 L C 1.690 178.511 176.870 -0.082 0.000 1.105 140 L CA 1.374 56.157 54.840 -0.095 0.000 0.775 140 L CB -0.408 41.612 42.059 -0.065 0.000 0.913 140 L HN 0.466 nan 8.230 nan 0.000 0.440 141 E N -1.836 118.320 120.200 -0.072 0.000 2.511 141 E HA -0.085 4.265 4.350 0.000 0.000 0.196 141 E C 1.631 178.198 176.600 -0.055 0.000 1.066 141 E CA 0.689 57.061 56.400 -0.046 0.000 0.871 141 E CB -0.561 29.124 29.700 -0.025 0.000 0.863 141 E HN 0.174 nan 8.360 nan 0.000 0.520 142 T N 0.219 114.702 114.554 -0.119 0.000 2.665 142 T HA -0.081 4.269 4.350 0.000 0.000 0.268 142 T C 0.624 175.287 174.700 -0.062 0.000 1.035 142 T CA 1.299 63.309 62.100 -0.150 0.000 1.151 142 T CB -0.029 68.604 68.868 -0.391 0.000 0.862 142 T HN 0.052 nan 8.240 nan 0.000 0.438 143 V N 2.633 122.511 119.914 -0.059 0.000 2.531 143 V HA 0.547 4.668 4.120 0.000 0.000 0.301 143 V C -0.601 175.489 176.094 -0.007 0.000 1.034 143 V CA -1.057 61.236 62.300 -0.012 0.000 0.865 143 V CB 1.857 33.674 31.823 -0.011 0.000 0.995 143 V HN 0.443 nan 8.190 nan 0.000 0.424 144 K N 1.609 122.015 120.400 0.010 0.000 2.556 144 K HA 0.869 5.189 4.320 0.000 0.000 0.274 144 K C -1.178 175.426 176.600 0.008 0.000 0.966 144 K CA -0.744 55.549 56.287 0.009 0.000 0.865 144 K CB 2.593 35.100 32.500 0.013 0.000 1.444 144 K HN 0.532 nan 8.250 nan 0.000 0.433 145 T N -0.355 114.203 114.554 0.005 0.000 2.821 145 T HA 0.359 4.709 4.350 0.000 0.000 0.306 145 T C -1.070 173.640 174.700 0.017 0.000 1.313 145 T CA -0.576 61.525 62.100 0.001 0.000 1.012 145 T CB 1.635 70.480 68.868 -0.038 0.000 1.298 145 T HN 0.728 nan 8.240 nan 0.000 0.502 146 N N 0.423 119.140 118.700 0.028 0.000 2.187 146 N HA 0.307 5.047 4.740 0.000 0.000 0.212 146 N C -0.706 174.819 175.510 0.024 0.000 1.152 146 N CA -0.083 52.986 53.050 0.031 0.000 0.872 146 N CB 0.533 39.049 38.487 0.047 0.000 1.025 146 N HN 0.353 nan 8.380 nan 0.000 0.514 147 K N 0.272 120.683 120.400 0.018 0.000 2.182 147 K HA 0.320 4.640 4.320 0.000 0.000 0.262 147 K C 0.420 177.027 176.600 0.012 0.000 0.957 147 K CA -0.573 55.723 56.287 0.016 0.000 0.842 147 K CB 2.141 34.652 32.500 0.018 0.000 1.099 147 K HN -0.070 nan 8.250 nan 0.000 0.438 148 K N 0.856 121.263 120.400 0.012 0.000 2.025 148 K HA -0.026 4.295 4.320 0.000 0.000 0.207 148 K C 0.238 176.851 176.600 0.022 0.000 1.049 148 K CA 1.001 57.297 56.287 0.015 0.000 0.933 148 K CB 0.086 32.593 32.500 0.012 0.000 0.714 148 K HN 0.457 nan 8.250 nan 0.000 0.438 149 N N 1.127 119.844 118.700 0.028 0.000 2.444 149 N HA 0.156 4.897 4.740 0.000 0.000 0.262 149 N C -1.401 174.127 175.510 0.030 0.000 0.974 149 N CA -0.134 52.938 53.050 0.037 0.000 0.933 149 N CB 2.215 40.736 38.487 0.056 0.000 1.137 149 N HN -0.152 nan 8.380 nan 0.000 0.498 150 V N 1.987 121.909 119.914 0.013 0.000 2.680 150 V HA 0.473 4.593 4.120 0.000 0.000 0.309 150 V C 0.273 176.350 176.094 -0.029 0.000 1.052 150 V CA -0.578 61.711 62.300 -0.018 0.000 0.908 150 V CB 1.887 33.686 31.823 -0.040 0.000 1.001 150 V HN 0.804 nan 8.190 nan 0.000 0.431 151 T N 3.124 117.648 114.554 -0.050 0.000 2.918 151 T HA 0.242 4.592 4.350 0.000 0.000 0.302 151 T C 1.133 175.771 174.700 -0.102 0.000 1.045 151 T CA 0.039 62.111 62.100 -0.048 0.000 1.114 151 T CB 1.390 70.232 68.868 -0.043 0.000 0.965 151 T HN 0.503 nan 8.240 nan 0.000 0.540 152 V N 2.326 122.167 119.914 -0.122 0.000 2.490 152 V HA -0.185 3.935 4.120 0.000 0.000 0.250 152 V C 3.002 179.009 176.094 -0.146 0.000 1.061 152 V CA 2.131 64.251 62.300 -0.301 0.000 1.064 152 V CB -1.106 30.426 31.823 -0.485 0.000 0.670 152 V HN 1.042 nan 8.190 nan 0.000 0.461 153 Q N 0.070 119.843 119.800 -0.044 0.000 2.112 153 Q HA -0.316 4.024 4.340 0.000 0.000 0.206 153 Q C 2.336 178.233 176.000 -0.172 0.000 0.987 153 Q CA 2.435 58.095 55.803 -0.239 0.000 0.858 153 Q CB -0.158 28.240 28.738 -0.567 0.000 0.905 153 Q HN 0.778 nan 8.270 nan 0.000 0.420 154 E N -0.188 119.870 120.200 -0.237 0.000 2.058 154 E HA -0.212 4.138 4.350 0.000 0.000 0.194 154 E C 2.052 178.507 176.600 -0.242 0.000 0.997 154 E CA 1.347 57.441 56.400 -0.510 0.000 0.801 154 E CB -0.105 29.095 29.700 -0.834 0.000 0.746 154 E HN 0.435 nan 8.360 nan 0.000 0.450 155 L N 0.526 121.703 121.223 -0.077 0.000 2.056 155 L HA -0.148 4.192 4.340 0.000 0.000 0.207 155 L C 2.448 179.481 176.870 0.272 0.000 1.078 155 L CA 1.190 56.096 54.840 0.110 0.000 0.749 155 L CB -0.451 41.756 42.059 0.245 0.000 0.901 155 L HN 0.170 nan 8.230 nan 0.000 0.433 156 D N 0.512 121.125 120.400 0.356 0.000 2.104 156 D HA -0.178 4.462 4.640 0.000 0.000 0.194 156 D C 2.335 178.902 176.300 0.446 0.000 0.994 156 D CA 1.295 55.608 54.000 0.522 0.000 0.830 156 D CB -0.040 41.148 40.800 0.647 0.000 0.959 156 D HN 0.150 nan 8.370 nan 0.000 0.452 157 L N 0.004 121.462 121.223 0.391 0.000 2.012 157 L HA -0.236 4.104 4.340 0.000 0.000 0.210 157 L C 2.693 179.778 176.870 0.358 0.000 1.073 157 L CA 1.388 56.489 54.840 0.434 0.000 0.748 157 L CB -0.437 41.804 42.059 0.304 0.000 0.891 157 L HN 0.164 nan 8.230 nan 0.000 0.431 158 Q N -0.612 119.345 119.800 0.261 0.000 2.050 158 Q HA -0.206 4.135 4.340 0.000 0.000 0.202 158 Q C 2.430 178.550 176.000 0.201 0.000 0.980 158 Q CA 1.625 57.555 55.803 0.211 0.000 0.840 158 Q CB -0.321 28.505 28.738 0.147 0.000 0.898 158 Q HN 0.572 nan 8.270 nan 0.000 0.424 159 A N 1.532 124.461 122.820 0.183 0.000 1.883 159 A HA -0.210 4.110 4.320 0.000 0.000 0.217 159 A C 2.022 179.704 177.584 0.162 0.000 1.186 159 A CA 1.436 53.558 52.037 0.142 0.000 0.624 159 A CB -0.483 18.563 19.000 0.077 0.000 0.822 159 A HN 0.216 nan 8.150 nan 0.000 0.444 160 R N -0.985 119.604 120.500 0.148 0.000 2.152 160 R HA -0.108 4.232 4.340 0.000 0.000 0.232 160 R C 2.387 178.766 176.300 0.131 0.000 1.117 160 R CA 1.322 57.451 56.100 0.048 0.000 0.981 160 R CB -0.290 29.910 30.300 -0.167 0.000 0.870 160 R HN 0.653 nan 8.270 nan 0.000 0.451 161 R N 0.051 120.695 120.500 0.240 0.000 2.090 161 R HA -0.175 4.165 4.340 0.000 0.000 0.228 161 R C 1.959 178.377 176.300 0.198 0.000 1.110 161 R CA 1.207 57.460 56.100 0.255 0.000 0.973 161 R CB -0.327 30.128 30.300 0.260 0.000 0.869 161 R HN 0.186 nan 8.270 nan 0.000 0.440 162 Y N 1.038 121.385 120.300 0.079 0.000 2.242 162 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 162 Y C 1.696 177.612 175.900 0.028 0.000 1.137 162 Y CA 1.481 59.605 58.100 0.040 0.000 1.181 162 Y CB -0.092 38.387 38.460 0.032 0.000 0.989 162 Y HN 0.026 nan 8.280 nan 0.000 0.527 163 L N -0.092 121.167 121.223 0.060 0.000 2.131 163 L HA -0.217 4.123 4.340 0.000 0.000 0.210 163 L C 2.429 179.233 176.870 -0.110 0.000 1.092 163 L CA 1.579 56.433 54.840 0.023 0.000 0.759 163 L CB -0.547 41.482 42.059 -0.050 0.000 0.903 163 L HN 0.256 nan 8.230 nan 0.000 0.435 164 Q N 0.755 120.463 119.800 -0.152 0.000 1.994 164 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 164 Q C 1.957 177.768 176.000 -0.315 0.000 0.976 164 Q CA 1.708 57.359 55.803 -0.253 0.000 0.828 164 Q CB -0.051 28.549 28.738 -0.230 0.000 0.894 164 Q HN 0.413 nan 8.270 nan 0.000 0.432 165 E N -0.080 119.973 120.200 -0.245 0.000 2.049 165 E HA -0.208 4.142 4.350 0.000 0.000 0.198 165 E C 1.937 178.318 176.600 -0.365 0.000 1.007 165 E CA 1.277 57.539 56.400 -0.231 0.000 0.809 165 E CB -0.090 29.545 29.700 -0.108 0.000 0.749 165 E HN 0.064 nan 8.360 nan 0.000 0.450 166 K N 0.084 120.124 120.400 -0.600 0.000 2.116 166 K HA -0.072 4.248 4.320 0.000 0.000 0.203 166 K C 1.030 177.083 176.600 -0.912 0.000 1.052 166 K CA 1.308 57.057 56.287 -0.897 0.000 0.952 166 K CB 0.163 31.776 32.500 -1.477 0.000 0.729 166 K HN 0.257 nan 8.250 nan 0.000 0.446 167 Y N 0.493 120.631 120.300 -0.269 0.000 2.588 167 Y HA 0.273 4.823 4.550 0.000 0.000 0.247 167 Y C -0.058 175.745 175.900 -0.162 0.000 1.157 167 Y CA -0.649 57.340 58.100 -0.184 0.000 1.215 167 Y CB 0.199 38.562 38.460 -0.162 0.000 1.245 167 Y HN 0.031 nan 8.280 nan 0.000 0.534 168 N N 1.013 119.643 118.700 -0.116 0.000 2.716 168 N HA -0.236 4.504 4.740 0.000 0.000 0.250 168 N C 1.108 176.568 175.510 -0.083 0.000 1.033 168 N CA 0.726 53.702 53.050 -0.123 0.000 0.727 168 N CB -0.990 37.465 38.487 -0.054 0.000 0.950 168 N HN 0.403 nan 8.380 nan 0.000 0.541 169 L N -0.172 120.951 121.223 -0.167 0.000 2.021 169 L HA -0.193 4.148 4.340 0.000 0.000 0.215 169 L C 1.386 178.101 176.870 -0.258 0.000 1.074 169 L CA 2.087 56.750 54.840 -0.296 0.000 0.760 169 L CB -0.386 41.277 42.059 -0.661 0.000 0.889 169 L HN 0.445 nan 8.230 nan 0.000 0.433 170 Y N -1.416 118.890 120.300 0.010 0.000 2.683 170 Y HA 0.240 4.790 4.550 0.000 0.000 0.297 170 Y C 0.619 176.563 175.900 0.074 0.000 1.147 170 Y CA -1.149 56.990 58.100 0.065 0.000 1.274 170 Y CB -0.123 38.355 38.460 0.031 0.000 1.143 170 Y HN 0.192 nan 8.280 nan 0.000 0.527 171 N N 0.385 119.184 118.700 0.165 0.000 2.458 171 N HA 0.172 4.912 4.740 0.000 0.000 0.271 171 N C -0.077 175.552 175.510 0.199 0.000 1.210 171 N CA -0.286 52.854 53.050 0.150 0.000 0.978 171 N CB 0.894 39.444 38.487 0.106 0.000 1.206 171 N HN 0.119 nan 8.380 nan 0.000 0.536 172 S N -0.559 115.286 115.700 0.242 0.000 2.632 172 S HA 0.202 4.672 4.470 0.000 0.000 0.267 172 S C 0.442 175.128 174.600 0.144 0.000 1.276 172 S CA -0.514 57.805 58.200 0.198 0.000 0.998 172 S CB 0.759 64.095 63.200 0.226 0.000 0.953 172 S HN 0.375 nan 8.310 nan 0.000 0.547 173 D N 0.874 121.319 120.400 0.076 0.000 2.190 173 D HA -0.102 4.538 4.640 0.000 0.000 0.200 173 D C 1.955 178.256 176.300 0.002 0.000 0.992 173 D CA 0.857 54.877 54.000 0.034 0.000 0.854 173 D CB -0.584 40.219 40.800 0.005 0.000 0.936 173 D HN 0.355 nan 8.370 nan 0.000 0.462 174 V N 0.382 120.273 119.914 -0.038 0.000 2.233 174 V HA -0.240 3.881 4.120 0.000 0.000 0.247 174 V C 1.412 177.358 176.094 -0.246 0.000 1.050 174 V CA 1.256 63.441 62.300 -0.192 0.000 1.010 174 V CB -0.541 31.083 31.823 -0.333 0.000 0.637 174 V HN 0.118 nan 8.190 nan 0.000 0.444 175 F N 0.982 120.943 119.950 0.018 0.000 2.869 175 F HA 0.199 4.726 4.527 0.000 0.000 0.298 175 F C 0.570 176.372 175.800 0.004 0.000 1.235 175 F CA -0.274 57.734 58.000 0.014 0.000 1.402 175 F CB -1.362 37.651 39.000 0.022 0.000 1.142 175 F HN 0.270 nan 8.300 nan 0.000 0.529 176 D N -0.451 120.007 120.400 0.096 0.000 2.718 176 D HA -0.157 4.484 4.640 0.000 0.000 0.242 176 D C 0.518 176.859 176.300 0.069 0.000 1.123 176 D CA 0.883 54.922 54.000 0.065 0.000 0.690 176 D CB -1.308 39.526 40.800 0.057 0.000 1.059 176 D HN 0.528 nan 8.370 nan 0.000 0.429 177 G N 0.302 109.149 108.800 0.078 0.000 3.102 177 G HA2 0.339 4.299 3.960 0.000 0.000 0.345 177 G HA3 0.339 4.299 3.960 0.000 0.000 0.345 177 G C 1.020 175.960 174.900 0.067 0.000 1.200 177 G CA -0.687 44.463 45.100 0.083 0.000 1.163 177 G HN 0.055 nan 8.290 nan 0.000 0.465 178 K N 0.946 121.383 120.400 0.062 0.000 2.116 178 K HA 0.026 4.346 4.320 0.000 0.000 0.203 178 K C 1.027 177.658 176.600 0.052 0.000 1.052 178 K CA 0.243 56.559 56.287 0.049 0.000 0.952 178 K CB 0.196 32.725 32.500 0.049 0.000 0.729 178 K HN 0.336 nan 8.250 nan 0.000 0.446 179 V N 3.050 123.009 119.914 0.075 0.000 2.540 179 V HA -0.076 4.044 4.120 0.000 0.000 0.297 179 V C 1.011 177.159 176.094 0.090 0.000 1.024 179 V CA 0.577 62.935 62.300 0.097 0.000 1.105 179 V CB 1.073 32.962 31.823 0.110 0.000 0.938 179 V HN 0.305 nan 8.190 nan 0.000 0.482 180 Q N 3.870 123.686 119.800 0.027 0.000 2.423 180 Q HA 0.288 4.628 4.340 0.000 0.000 0.231 180 Q C 0.547 176.381 176.000 -0.277 0.000 0.894 180 Q CA 0.726 56.431 55.803 -0.163 0.000 0.938 180 Q CB 0.720 29.400 28.738 -0.096 0.000 1.079 180 Q HN 0.669 nan 8.270 nan 0.000 0.552 181 R N -0.863 119.678 120.500 0.068 0.000 2.725 181 R HA 0.727 5.067 4.340 0.000 0.000 0.277 181 R C -0.624 175.949 176.300 0.455 0.000 0.987 181 R CA -0.471 55.751 56.100 0.205 0.000 0.901 181 R CB 2.172 32.501 30.300 0.049 0.000 1.207 181 R HN 0.075 nan 8.270 nan 0.000 0.463 182 G N 1.324 110.419 108.800 0.492 0.000 2.720 182 G HA2 0.561 4.521 3.960 0.000 0.000 0.295 182 G HA3 0.561 4.521 3.960 0.000 0.000 0.295 182 G C -2.267 172.796 174.900 0.271 0.000 1.437 182 G CA -0.483 44.833 45.100 0.361 0.000 0.886 182 G HN 0.348 nan 8.290 nan 0.000 0.509 183 L N 1.317 122.700 121.223 0.267 0.000 2.436 183 L HA 0.840 5.180 4.340 0.000 0.000 0.268 183 L C -1.238 175.760 176.870 0.214 0.000 0.974 183 L CA -0.912 54.067 54.840 0.230 0.000 0.826 183 L CB 1.906 44.095 42.059 0.218 0.000 1.291 183 L HN 0.627 nan 8.230 nan 0.000 0.406 184 I N 5.088 125.738 120.570 0.133 0.000 2.433 184 I HA 0.695 4.865 4.170 0.000 0.000 0.292 184 I C -1.402 174.669 176.117 -0.076 0.000 1.001 184 I CA -0.669 60.624 61.300 -0.012 0.000 1.119 184 I CB 1.763 39.727 38.000 -0.059 0.000 1.289 184 I HN 0.435 nan 8.210 nan 0.000 0.438 185 V N 7.731 127.522 119.914 -0.205 0.000 2.487 185 V HA 0.407 4.528 4.120 0.000 0.000 0.298 185 V C -0.888 174.954 176.094 -0.420 0.000 1.028 185 V CA -0.441 61.762 62.300 -0.163 0.000 0.860 185 V CB 1.546 33.391 31.823 0.037 0.000 0.991 185 V HN 0.465 nan 8.190 nan 0.000 0.427 186 F N 3.503 123.366 119.950 -0.145 0.000 2.308 186 F HA 0.711 5.238 4.527 0.000 0.000 0.370 186 F C 0.682 176.389 175.800 -0.155 0.000 1.100 186 F CA -0.462 57.443 58.000 -0.158 0.000 1.108 186 F CB 1.225 40.132 39.000 -0.155 0.000 1.293 186 F HN 0.532 nan 8.300 nan 0.000 0.478 187 A N 2.544 125.273 122.820 -0.152 0.000 2.290 187 A HA 0.813 5.133 4.320 0.000 0.000 0.310 187 A C 0.014 177.576 177.584 -0.037 0.000 1.202 187 A CA -0.344 51.603 52.037 -0.150 0.000 0.837 187 A CB 0.442 19.221 19.000 -0.368 0.000 1.139 187 A HN 0.681 nan 8.150 nan 0.000 0.509 188 T N -1.205 113.373 114.554 0.040 0.000 2.896 188 T HA 0.556 4.907 4.350 0.000 0.000 0.297 188 T C 0.822 175.568 174.700 0.076 0.000 1.108 188 T CA 0.041 62.184 62.100 0.072 0.000 1.004 188 T CB 1.434 70.337 68.868 0.058 0.000 1.159 188 T HN 0.937 nan 8.240 nan 0.000 0.499 189 S N 0.071 115.816 115.700 0.076 0.000 2.441 189 S HA -0.046 4.424 4.470 0.000 0.000 0.224 189 S C 2.062 176.691 174.600 0.048 0.000 1.043 189 S CA 0.908 59.147 58.200 0.064 0.000 0.948 189 S CB -1.292 61.944 63.200 0.059 0.000 0.810 189 S HN 1.024 nan 8.310 nan 0.000 0.504 190 T N 0.728 115.308 114.554 0.044 0.000 3.025 190 T HA 0.040 4.390 4.350 0.000 0.000 0.270 190 T C 0.443 175.164 174.700 0.035 0.000 1.126 190 T CA 0.828 62.950 62.100 0.036 0.000 1.105 190 T CB -0.695 68.194 68.868 0.035 0.000 0.884 190 T HN 0.859 nan 8.240 nan 0.000 0.522 191 E N -0.201 120.023 120.200 0.039 0.000 2.454 191 E HA 0.573 4.923 4.350 0.000 0.000 0.279 191 E C -3.421 173.202 176.600 0.038 0.000 1.029 191 E CA -2.834 53.588 56.400 0.037 0.000 0.831 191 E CB 0.386 30.108 29.700 0.036 0.000 1.405 191 E HN -0.020 nan 8.360 nan 0.000 0.463 192 P HA 0.087 nan 4.420 nan 0.000 0.274 192 P C -0.571 176.752 177.300 0.037 0.000 1.231 192 P CA -0.337 62.784 63.100 0.035 0.000 0.790 192 P CB 0.806 32.525 31.700 0.032 0.000 0.951 193 S N 0.522 116.245 115.700 0.038 0.000 2.589 193 S HA 0.327 4.797 4.470 0.000 0.000 0.265 193 S C -0.042 174.584 174.600 0.042 0.000 1.342 193 S CA -0.595 57.630 58.200 0.042 0.000 1.005 193 S CB 0.209 63.431 63.200 0.036 0.000 0.909 193 S HN 0.203 nan 8.310 nan 0.000 0.555 194 V N 2.784 122.728 119.914 0.051 0.000 2.444 194 V HA 0.542 4.662 4.120 0.000 0.000 0.294 194 V C -0.881 175.227 176.094 0.024 0.000 1.022 194 V CA -0.884 61.415 62.300 -0.001 0.000 0.850 194 V CB 0.863 32.619 31.823 -0.111 0.000 0.992 194 V HN 1.058 nan 8.190 nan 0.000 0.426 195 N N 3.135 121.833 118.700 -0.004 0.000 2.235 195 N HA 0.630 5.370 4.740 0.000 0.000 0.293 195 N C -1.532 174.077 175.510 0.166 0.000 1.083 195 N CA -0.865 52.208 53.050 0.039 0.000 0.801 195 N CB 1.515 40.051 38.487 0.082 0.000 1.559 195 N HN 0.551 nan 8.380 nan 0.000 0.472 196 Y N -0.820 119.594 120.300 0.189 0.000 2.393 196 Y HA 0.283 4.833 4.550 0.000 0.000 0.341 196 Y C -0.318 175.633 175.900 0.085 0.000 0.988 196 Y CA -1.365 56.804 58.100 0.115 0.000 1.078 196 Y CB 1.891 40.424 38.460 0.122 0.000 1.203 196 Y HN 0.526 nan 8.280 nan 0.000 0.453 197 D N 3.672 124.209 120.400 0.229 0.000 2.338 197 D HA 0.053 4.694 4.640 0.000 0.000 0.255 197 D C 0.697 177.076 176.300 0.132 0.000 1.237 197 D CA 0.304 54.401 54.000 0.162 0.000 0.883 197 D CB 0.920 41.793 40.800 0.122 0.000 1.087 197 D HN 0.616 nan 8.370 nan 0.000 0.485 198 L N 2.963 124.246 121.223 0.100 0.000 2.351 198 L HA -0.137 4.203 4.340 0.000 0.000 0.220 198 L C 0.968 177.709 176.870 -0.216 0.000 1.127 198 L CA 0.799 55.595 54.840 -0.074 0.000 0.786 198 L CB -0.314 41.620 42.059 -0.209 0.000 0.914 198 L HN 0.431 nan 8.230 nan 0.000 0.443 199 F N -1.737 118.289 119.950 0.126 0.000 2.805 199 F HA 0.280 4.807 4.527 0.000 0.000 0.317 199 F C 1.534 177.353 175.800 0.032 0.000 1.146 199 F CA -0.308 57.753 58.000 0.102 0.000 1.265 199 F CB 0.651 39.709 39.000 0.097 0.000 0.992 199 F HN -0.152 nan 8.300 nan 0.000 0.511 200 G N 0.059 108.934 108.800 0.126 0.000 3.126 200 G HA2 0.380 4.341 3.960 0.000 0.000 0.224 200 G HA3 0.380 4.341 3.960 0.000 0.000 0.224 200 G C 0.757 175.643 174.900 -0.023 0.000 1.142 200 G CA 0.188 45.318 45.100 0.051 0.000 0.759 200 G HN 0.322 nan 8.290 nan 0.000 0.550 201 A N 0.376 123.167 122.820 -0.049 0.000 2.555 201 A HA 0.386 4.706 4.320 0.000 0.000 0.233 201 A C 0.345 177.881 177.584 -0.081 0.000 1.060 201 A CA 0.357 52.334 52.037 -0.100 0.000 0.759 201 A CB 0.269 19.206 19.000 -0.106 0.000 0.995 201 A HN 0.303 nan 8.150 nan 0.000 0.506 202 Q N 0.594 120.331 119.800 -0.104 0.000 2.271 202 Q HA 0.531 4.871 4.340 0.000 0.000 0.258 202 Q C 0.527 176.479 176.000 -0.080 0.000 0.936 202 Q CA 0.596 56.350 55.803 -0.082 0.000 0.909 202 Q CB 1.516 30.202 28.738 -0.086 0.000 1.253 202 Q HN 1.788 nan 8.270 nan 0.000 0.440 203 G N 1.938 110.698 108.800 -0.067 0.000 2.627 203 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 203 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 203 G C -0.054 174.766 174.900 -0.134 0.000 1.331 203 G CA -0.088 44.968 45.100 -0.074 0.000 0.891 203 G HN 0.586 nan 8.290 nan 0.000 0.539 204 Q N -1.250 118.418 119.800 -0.220 0.000 2.342 204 Q HA 0.314 4.655 4.340 0.000 0.000 0.261 204 Q C 0.172 175.812 176.000 -0.601 0.000 0.841 204 Q CA 0.328 55.863 55.803 -0.446 0.000 0.969 204 Q CB 1.341 29.684 28.738 -0.658 0.000 1.136 204 Q HN 0.563 nan 8.270 nan 0.000 0.528 205 Y N -0.470 119.800 120.300 -0.049 0.000 2.631 205 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 205 Y C 1.573 177.407 175.900 -0.109 0.000 1.118 205 Y CA -0.806 57.252 58.100 -0.069 0.000 1.206 205 Y CB 1.189 39.650 38.460 0.003 0.000 1.337 205 Y HN -0.169 nan 8.280 nan 0.000 0.515 206 S N 1.137 116.849 115.700 0.020 0.000 2.398 206 S HA -0.287 4.183 4.470 0.000 0.000 0.220 206 S C 1.899 176.268 174.600 -0.385 0.000 1.038 206 S CA 1.823 59.902 58.200 -0.202 0.000 1.080 206 S CB -0.737 62.295 63.200 -0.280 0.000 1.039 206 S HN 0.925 nan 8.310 nan 0.000 0.419 207 N N 1.682 119.905 118.700 -0.795 0.000 2.251 207 N HA -0.253 4.488 4.740 0.000 0.000 0.196 207 N C 1.403 176.879 175.510 -0.057 0.000 0.993 207 N CA 2.390 55.111 53.050 -0.548 0.000 0.896 207 N CB -1.137 37.192 38.487 -0.264 0.000 0.994 207 N HN 0.679 nan 8.380 nan 0.000 0.452 208 T N -2.444 112.065 114.554 -0.075 0.000 3.042 208 T HA 0.261 4.611 4.350 0.000 0.000 0.245 208 T C 2.251 176.866 174.700 -0.142 0.000 1.029 208 T CA -0.109 61.947 62.100 -0.074 0.000 1.120 208 T CB -0.365 68.492 68.868 -0.018 0.000 0.917 208 T HN 0.102 nan 8.240 nan 0.000 0.467 209 L N 0.521 121.668 121.223 -0.126 0.000 2.056 209 L HA 0.186 4.527 4.340 0.000 0.000 0.207 209 L C 2.500 179.267 176.870 -0.171 0.000 1.078 209 L CA 1.143 55.901 54.840 -0.136 0.000 0.749 209 L CB -0.493 41.504 42.059 -0.103 0.000 0.901 209 L HN 0.232 nan 8.230 nan 0.000 0.433 210 L N -0.650 120.499 121.223 -0.124 0.000 2.610 210 L HA -0.051 4.290 4.340 0.000 0.000 0.232 210 L C 2.380 178.989 176.870 -0.434 0.000 1.149 210 L CA 0.227 55.038 54.840 -0.049 0.000 0.872 210 L CB -0.392 41.841 42.059 0.290 0.000 0.992 210 L HN 0.184 nan 8.230 nan 0.000 0.447 211 R N 0.709 120.777 120.500 -0.720 0.000 2.303 211 R HA -0.146 4.194 4.340 0.000 0.000 0.225 211 R C 2.122 178.050 176.300 -0.621 0.000 1.114 211 R CA 1.172 56.636 56.100 -1.060 0.000 1.007 211 R CB -0.377 29.562 30.300 -0.601 0.000 0.861 211 R HN 0.560 nan 8.270 nan 0.000 0.471 212 I N -3.165 117.086 120.570 -0.532 0.000 2.830 212 I HA -0.163 4.007 4.170 0.000 0.000 0.263 212 I C 0.763 176.607 176.117 -0.455 0.000 1.230 212 I CA 1.268 62.237 61.300 -0.551 0.000 1.480 212 I CB -0.158 37.362 38.000 -0.800 0.000 1.095 212 I HN 0.006 nan 8.210 nan 0.000 0.455 213 Y N 0.793 120.996 120.300 -0.161 0.000 2.457 213 Y HA 0.260 4.810 4.550 0.000 0.000 0.263 213 Y C 2.485 178.398 175.900 0.020 0.000 1.164 213 Y CA -0.265 57.822 58.100 -0.022 0.000 1.274 213 Y CB -0.146 38.342 38.460 0.047 0.000 1.097 213 Y HN 0.083 nan 8.280 nan 0.000 0.523 214 R N 1.368 121.925 120.500 0.096 0.000 2.152 214 R HA -0.171 4.169 4.340 0.000 0.000 0.232 214 R C 1.143 177.528 176.300 0.141 0.000 1.117 214 R CA 1.893 58.091 56.100 0.163 0.000 0.981 214 R CB -0.221 30.155 30.300 0.127 0.000 0.870 214 R HN 0.484 nan 8.270 nan 0.000 0.451 215 D N -0.699 119.769 120.400 0.114 0.000 2.371 215 D HA -0.162 4.478 4.640 0.000 0.000 0.221 215 D C 0.336 176.747 176.300 0.185 0.000 0.986 215 D CA 0.521 54.606 54.000 0.141 0.000 0.899 215 D CB -0.683 40.179 40.800 0.104 0.000 0.902 215 D HN 0.184 nan 8.370 nan 0.000 0.530 216 N N -0.552 118.253 118.700 0.176 0.000 2.708 216 N HA -0.273 4.467 4.740 0.000 0.000 0.249 216 N C -0.757 174.850 175.510 0.161 0.000 1.097 216 N CA 0.886 54.038 53.050 0.171 0.000 0.710 216 N CB -1.138 37.508 38.487 0.265 0.000 1.032 216 N HN 0.287 nan 8.380 nan 0.000 0.551 217 K N 0.109 120.594 120.400 0.142 0.000 2.530 217 K HA 0.047 4.367 4.320 0.000 0.000 0.280 217 K C -0.696 175.944 176.600 0.067 0.000 1.004 217 K CA 0.879 57.228 56.287 0.103 0.000 1.071 217 K CB 0.230 32.781 32.500 0.085 0.000 0.876 217 K HN 0.201 nan 8.250 nan 0.000 0.487 218 T N 5.858 120.454 114.554 0.069 0.000 2.824 218 T HA 0.569 4.919 4.350 0.000 0.000 0.282 218 T C -0.424 174.297 174.700 0.035 0.000 0.993 218 T CA -0.750 61.382 62.100 0.053 0.000 0.967 218 T CB 0.323 69.249 68.868 0.097 0.000 0.960 218 T HN 0.597 nan 8.240 nan 0.000 0.441 219 I N 0.429 121.008 120.570 0.015 0.000 2.892 219 I HA 0.648 4.818 4.170 0.000 0.000 0.306 219 I C -0.376 175.758 176.117 0.028 0.000 1.078 219 I CA -1.153 60.159 61.300 0.021 0.000 1.032 219 I CB 2.050 40.058 38.000 0.012 0.000 1.229 219 I HN 0.382 nan 8.210 nan 0.000 0.435 220 N N 2.448 121.169 118.700 0.035 0.000 2.422 220 N HA 0.075 4.815 4.740 0.000 0.000 0.264 220 N C 0.846 176.379 175.510 0.038 0.000 1.063 220 N CA 0.245 53.316 53.050 0.035 0.000 0.959 220 N CB 1.602 40.110 38.487 0.035 0.000 1.087 220 N HN 0.865 nan 8.380 nan 0.000 0.483 221 S N 2.339 118.058 115.700 0.032 0.000 2.428 221 S HA -0.088 4.382 4.470 0.000 0.000 0.230 221 S C 0.646 175.267 174.600 0.036 0.000 1.014 221 S CA 0.351 58.571 58.200 0.034 0.000 0.957 221 S CB -0.072 63.141 63.200 0.022 0.000 0.784 221 S HN 0.655 nan 8.310 nan 0.000 0.499 222 E N 2.717 122.936 120.200 0.031 0.000 2.480 222 E HA 0.164 4.514 4.350 0.000 0.000 0.258 222 E C 0.129 176.753 176.600 0.038 0.000 0.984 222 E CA 0.279 56.696 56.400 0.029 0.000 0.930 222 E CB -0.187 29.528 29.700 0.024 0.000 0.936 222 E HN 0.434 nan 8.360 nan 0.000 0.466 223 N N 3.095 121.817 118.700 0.037 0.000 2.629 223 N HA -0.240 4.500 4.740 0.000 0.000 0.278 223 N C -1.517 174.041 175.510 0.079 0.000 1.102 223 N CA 1.498 54.575 53.050 0.045 0.000 0.759 223 N CB -0.721 37.787 38.487 0.034 0.000 0.911 223 N HN 0.481 nan 8.380 nan 0.000 0.553 224 M N -0.138 119.524 119.600 0.102 0.000 2.569 224 M HA 0.676 5.156 4.480 0.000 0.000 0.279 224 M C -1.041 175.381 176.300 0.203 0.000 1.253 224 M CA -0.711 54.683 55.300 0.156 0.000 0.867 224 M CB 2.250 34.909 32.600 0.097 0.000 1.727 224 M HN 0.237 nan 8.290 nan 0.000 0.467 225 H N 0.275 119.353 119.070 0.013 0.000 2.960 225 H HA 0.784 5.340 4.556 0.000 0.000 0.338 225 H C -1.802 173.499 175.328 -0.045 0.000 1.261 225 H CA -1.166 54.870 56.048 -0.019 0.000 1.136 225 H CB 1.122 30.866 29.762 -0.029 0.000 1.875 225 H HN 0.881 nan 8.280 nan 0.000 0.550 226 I N 1.246 121.716 120.570 -0.166 0.000 2.474 226 I HA 0.205 4.375 4.170 0.000 0.000 0.294 226 I C -0.766 175.206 176.117 -0.243 0.000 1.005 226 I CA -0.614 60.491 61.300 -0.324 0.000 1.113 226 I CB 1.847 39.645 38.000 -0.335 0.000 1.289 226 I HN 0.384 nan 8.210 nan 0.000 0.436 227 D N 7.185 127.430 120.400 -0.258 0.000 2.278 227 D HA 0.596 5.236 4.640 0.000 0.000 0.245 227 D C -0.593 175.588 176.300 -0.197 0.000 1.052 227 D CA -0.084 53.836 54.000 -0.134 0.000 0.834 227 D CB 2.485 43.316 40.800 0.052 0.000 1.194 227 D HN 0.252 nan 8.370 nan 0.000 0.481 228 I N 2.205 122.610 120.570 -0.275 0.000 2.498 228 I HA 0.308 4.478 4.170 0.000 0.000 0.290 228 I C -1.161 174.824 176.117 -0.219 0.000 1.032 228 I CA -0.928 60.263 61.300 -0.181 0.000 1.073 228 I CB 1.526 39.428 38.000 -0.164 0.000 1.251 228 I HN 0.168 nan 8.210 nan 0.000 0.426 229 Y N 6.026 126.385 120.300 0.097 0.000 2.338 229 Y HA 0.622 5.172 4.550 0.000 0.000 0.333 229 Y C -0.461 175.385 175.900 -0.091 0.000 0.968 229 Y CA -0.709 57.418 58.100 0.045 0.000 1.123 229 Y CB 1.516 40.048 38.460 0.120 0.000 1.165 229 Y HN 0.263 nan 8.280 nan 0.000 0.452 230 L N 4.136 125.246 121.223 -0.189 0.000 2.346 230 L HA 0.621 4.962 4.340 0.000 0.000 0.274 230 L C -1.363 175.245 176.870 -0.437 0.000 1.007 230 L CA -1.130 53.593 54.840 -0.196 0.000 0.818 230 L CB 1.732 43.617 42.059 -0.290 0.000 1.284 230 L HN 0.527 nan 8.230 nan 0.000 0.424 231 Y N -0.974 119.351 120.300 0.042 0.000 2.373 231 Y HA 0.219 4.769 4.550 0.000 0.000 0.336 231 Y C 0.869 176.776 175.900 0.012 0.000 0.979 231 Y CA -1.007 57.110 58.100 0.029 0.000 1.080 231 Y CB 2.092 40.569 38.460 0.028 0.000 1.190 231 Y HN 0.594 nan 8.280 nan 0.000 0.446 232 T N -2.162 112.464 114.554 0.120 0.000 3.272 232 T HA 0.356 4.706 4.350 0.000 0.000 0.250 232 T C 0.159 174.895 174.700 0.060 0.000 1.082 232 T CA 0.267 62.409 62.100 0.070 0.000 0.968 232 T CB -0.555 68.339 68.868 0.043 0.000 1.015 232 T HN 0.511 nan 8.240 nan 0.000 0.563 233 S N 0.000 115.752 115.700 0.087 0.000 2.498 233 S HA 0.000 4.470 4.470 0.000 0.000 0.327 233 S CA 0.000 58.223 58.200 0.038 0.000 1.107 233 S CB 0.000 63.224 63.200 0.040 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517