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 1b97_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQLNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.539 174.600 -0.102 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 L N 1.550 122.563 121.223 -0.351 0.000 2.017 3 L HA 0.180 4.535 4.340 0.026 0.000 0.208 3 L C 2.672 179.380 176.870 -0.270 0.000 1.073 3 L CA 2.351 56.784 54.840 -0.679 0.000 0.745 3 L CB -0.726 41.027 42.059 -0.510 0.000 0.894 3 L HN 0.893 nan 8.230 nan 0.000 0.432 4 R N -0.450 119.950 120.500 -0.165 0.000 2.081 4 R HA -0.170 4.185 4.340 0.026 0.000 0.235 4 R C 2.405 178.530 176.300 -0.291 0.000 1.131 4 R CA 1.841 57.712 56.100 -0.381 0.000 0.960 4 R CB -0.442 29.524 30.300 -0.556 0.000 0.856 4 R HN 0.708 nan 8.270 nan 0.000 0.436 5 S N 0.048 115.638 115.700 -0.184 0.000 2.383 5 S HA -0.105 4.381 4.470 0.026 0.000 0.227 5 S C 1.428 175.972 174.600 -0.093 0.000 1.026 5 S CA 1.261 59.380 58.200 -0.135 0.000 0.981 5 S CB -0.154 62.994 63.200 -0.086 0.000 0.818 5 S HN 0.317 nan 8.310 nan 0.000 0.472 6 D N 1.341 121.705 120.400 -0.060 0.000 2.144 6 D HA 0.023 4.678 4.640 0.026 0.000 0.200 6 D C 1.863 178.146 176.300 -0.029 0.000 0.978 6 D CA 0.716 54.714 54.000 -0.003 0.000 0.833 6 D CB -0.477 40.383 40.800 0.099 0.000 0.961 6 D HN 0.352 nan 8.370 nan 0.000 0.470 7 L N 0.521 121.696 121.223 -0.080 0.000 2.027 7 L HA -0.078 4.277 4.340 0.026 0.000 0.206 7 L C 2.022 178.848 176.870 -0.074 0.000 1.074 7 L CA 1.264 56.059 54.840 -0.076 0.000 0.745 7 L CB -0.615 41.392 42.059 -0.087 0.000 0.898 7 L HN -0.048 nan 8.230 nan 0.000 0.433 8 I N -0.110 120.388 120.570 -0.119 0.000 2.394 8 I HA -0.210 3.976 4.170 0.026 0.000 0.251 8 I C 2.053 178.154 176.117 -0.027 0.000 1.136 8 I CA 1.175 62.419 61.300 -0.093 0.000 1.425 8 I CB -0.707 37.202 38.000 -0.151 0.000 1.079 8 I HN 0.340 nan 8.210 nan 0.000 0.425 9 N N 1.309 119.988 118.700 -0.036 0.000 2.069 9 N HA -0.140 4.616 4.740 0.026 0.000 0.191 9 N C 1.925 177.482 175.510 0.079 0.000 1.031 9 N CA 1.838 54.896 53.050 0.013 0.000 0.852 9 N CB -0.682 37.804 38.487 -0.001 0.000 1.018 9 N HN 0.498 nan 8.380 nan 0.000 0.423 10 A N 0.757 123.607 122.820 0.048 0.000 1.930 10 A HA -0.029 4.307 4.320 0.026 0.000 0.217 10 A C 2.348 179.977 177.584 0.076 0.000 1.175 10 A CA 0.904 52.973 52.037 0.054 0.000 0.627 10 A CB -0.675 18.337 19.000 0.020 0.000 0.815 10 A HN 0.222 nan 8.150 nan 0.000 0.443 11 L N -2.472 118.795 121.223 0.072 0.000 2.027 11 L HA -0.173 4.182 4.340 0.026 0.000 0.206 11 L C 2.565 179.538 176.870 0.171 0.000 1.074 11 L CA 1.682 56.584 54.840 0.103 0.000 0.745 11 L CB -0.722 41.362 42.059 0.041 0.000 0.898 11 L HN 0.504 nan 8.230 nan 0.000 0.433 12 Y N 1.056 121.371 120.300 0.026 0.000 2.128 12 Y HA -0.349 4.216 4.550 0.025 0.000 0.284 12 Y C 2.383 178.324 175.900 0.069 0.000 1.154 12 Y CA 2.128 60.252 58.100 0.039 0.000 1.149 12 Y CB -0.211 38.261 38.460 0.021 0.000 0.976 12 Y HN 0.271 nan 8.280 nan 0.000 0.505 13 D N -0.552 119.962 120.400 0.190 0.000 2.097 13 D HA -0.205 4.451 4.640 0.026 0.000 0.197 13 D C 2.064 178.437 176.300 0.122 0.000 0.984 13 D CA 1.542 55.614 54.000 0.119 0.000 0.826 13 D CB -0.184 40.688 40.800 0.121 0.000 0.973 13 D HN 0.373 nan 8.370 nan 0.000 0.460 14 E N -0.029 120.278 120.200 0.178 0.000 2.118 14 E HA -0.216 4.149 4.350 0.026 0.000 0.195 14 E C 1.761 178.640 176.600 0.464 0.000 0.992 14 E CA 1.238 57.815 56.400 0.295 0.000 0.804 14 E CB -0.345 29.428 29.700 0.122 0.000 0.741 14 E HN 0.243 nan 8.360 nan 0.000 0.458 15 N N 0.002 118.917 118.700 0.357 0.000 2.120 15 N HA -0.195 4.561 4.740 0.026 0.000 0.188 15 N C 1.667 177.225 175.510 0.080 0.000 1.024 15 N CA 1.730 54.922 53.050 0.238 0.000 0.852 15 N CB -0.046 38.490 38.487 0.082 0.000 1.003 15 N HN 0.239 nan 8.380 nan 0.000 0.424 16 Q N -0.757 119.037 119.800 -0.011 0.000 2.119 16 Q HA -0.061 4.294 4.340 0.026 0.000 0.201 16 Q C 1.565 177.537 176.000 -0.047 0.000 0.972 16 Q CA 1.251 57.013 55.803 -0.068 0.000 0.847 16 Q CB 0.066 28.737 28.738 -0.112 0.000 0.903 16 Q HN 0.210 nan 8.270 nan 0.000 0.433 17 K N -1.137 119.233 120.400 -0.052 0.000 2.323 17 K HA 0.077 4.413 4.320 0.026 0.000 0.197 17 K C -0.590 175.782 176.600 -0.380 0.000 1.043 17 K CA 0.401 56.535 56.287 -0.256 0.000 0.997 17 K CB 0.639 32.894 32.500 -0.407 0.000 0.807 17 K HN 0.038 nan 8.250 nan 0.000 0.497 18 Y N -0.001 120.402 120.300 0.171 0.000 2.425 18 Y HA 0.366 4.931 4.550 0.026 0.000 0.344 18 Y C -0.865 175.119 175.900 0.140 0.000 0.969 18 Y CA -1.565 56.657 58.100 0.203 0.000 1.052 18 Y CB 1.756 40.423 38.460 0.345 0.000 1.215 18 Y HN -0.203 nan 8.280 nan 0.000 0.451 19 D N 2.062 122.614 120.400 0.253 0.000 2.462 19 D HA 0.320 4.976 4.640 0.026 0.000 0.245 19 D C -0.782 175.614 176.300 0.159 0.000 1.122 19 D CA -0.304 53.797 54.000 0.167 0.000 0.864 19 D CB 2.041 42.914 40.800 0.122 0.000 1.098 19 D HN 0.195 nan 8.370 nan 0.000 0.541 20 V N 1.935 121.913 119.914 0.106 0.000 2.673 20 V HA 0.021 4.156 4.120 0.026 0.000 0.303 20 V C 1.531 177.687 176.094 0.103 0.000 1.046 20 V CA 0.011 62.359 62.300 0.080 0.000 1.126 20 V CB 0.816 32.620 31.823 -0.033 0.000 0.934 20 V HN 0.882 nan 8.190 nan 0.000 0.487 21 C N 1.574 120.901 119.300 0.044 0.000 3.785 21 C HA 0.773 5.248 4.460 0.026 0.000 0.312 21 C C 0.634 175.613 174.990 -0.018 0.000 1.566 21 C CA 0.012 59.027 59.018 -0.005 0.000 1.837 21 C CB -0.769 26.935 27.740 -0.060 0.000 2.826 21 C HN 1.225 nan 8.230 nan 0.000 0.667 22 G N 1.215 110.021 108.800 0.009 0.000 2.322 22 G HA2 0.480 4.455 3.960 0.026 0.000 0.295 22 G HA3 0.480 4.455 3.960 0.026 0.000 0.295 22 G C -1.528 173.403 174.900 0.051 0.000 1.369 22 G CA -0.239 44.880 45.100 0.032 0.000 0.821 22 G HN 0.935 nan 8.290 nan 0.000 0.536 23 I N -1.344 119.283 120.570 0.094 0.000 2.498 23 I HA 0.880 5.066 4.170 0.026 0.000 0.301 23 I C -0.421 175.791 176.117 0.158 0.000 0.984 23 I CA -1.122 60.234 61.300 0.094 0.000 1.204 23 I CB 1.965 40.001 38.000 0.060 0.000 1.362 23 I HN 0.614 nan 8.210 nan 0.000 0.471 24 I N 4.159 124.800 120.570 0.118 0.000 2.646 24 I HA 0.514 4.699 4.170 0.026 0.000 0.299 24 I C 0.068 176.260 176.117 0.124 0.000 1.036 24 I CA -0.357 61.023 61.300 0.133 0.000 1.074 24 I CB 2.204 40.252 38.000 0.079 0.000 1.258 24 I HN 0.959 nan 8.210 nan 0.000 0.430 25 S N 4.922 120.714 115.700 0.153 0.000 2.687 25 S HA 0.558 5.044 4.470 0.026 0.000 0.283 25 S C 0.921 175.564 174.600 0.072 0.000 1.170 25 S CA -0.154 58.116 58.200 0.117 0.000 1.008 25 S CB 1.684 64.986 63.200 0.170 0.000 1.026 25 S HN 0.797 nan 8.310 nan 0.000 0.541 26 A N 0.300 123.151 122.820 0.051 0.000 2.070 26 A HA -0.020 4.315 4.320 0.026 0.000 0.220 26 A C 1.681 179.286 177.584 0.034 0.000 1.159 26 A CA 1.373 53.432 52.037 0.035 0.000 0.656 26 A CB -0.885 18.130 19.000 0.025 0.000 0.800 26 A HN 0.863 nan 8.150 nan 0.000 0.453 27 E N -1.521 118.705 120.200 0.042 0.000 2.481 27 E HA 0.290 4.655 4.350 0.026 0.000 0.195 27 E C 1.254 177.874 176.600 0.033 0.000 1.047 27 E CA 0.747 57.169 56.400 0.036 0.000 0.867 27 E CB -0.043 29.682 29.700 0.041 0.000 0.858 27 E HN 0.731 nan 8.360 nan 0.000 0.513 28 G N 0.833 109.658 108.800 0.041 0.000 2.176 28 G HA2 -0.311 3.665 3.960 0.026 0.000 0.232 28 G HA3 -0.311 3.665 3.960 0.026 0.000 0.232 28 G C 0.212 175.127 174.900 0.025 0.000 0.986 28 G CA 0.002 45.122 45.100 0.032 0.000 0.643 28 G HN 0.204 nan 8.290 nan 0.000 0.522 29 K N 0.508 120.926 120.400 0.030 0.000 2.276 29 K HA 0.650 4.986 4.320 0.026 0.000 0.283 29 K C 0.048 176.617 176.600 -0.051 0.000 1.044 29 K CA -0.509 55.751 56.287 -0.046 0.000 0.944 29 K CB 0.331 32.790 32.500 -0.067 0.000 1.012 29 K HN 0.245 nan 8.250 nan 0.000 0.472 30 I N 4.534 125.027 120.570 -0.129 0.000 2.404 30 I HA 0.220 4.406 4.170 0.026 0.000 0.293 30 I C -1.060 174.961 176.117 -0.160 0.000 0.992 30 I CA -0.966 60.315 61.300 -0.032 0.000 1.149 30 I CB 1.102 39.127 38.000 0.043 0.000 1.315 30 I HN 0.496 nan 8.210 nan 0.000 0.446 31 Y N 6.318 126.663 120.300 0.075 0.000 2.331 31 Y HA 0.430 4.998 4.550 0.029 0.000 0.338 31 Y C -2.257 173.682 175.900 0.065 0.000 0.976 31 Y CA -2.817 55.327 58.100 0.073 0.000 1.137 31 Y CB 0.726 39.207 38.460 0.034 0.000 1.172 31 Y HN 0.357 nan 8.280 nan 0.000 0.478 32 P HA 0.058 nan 4.420 nan 0.000 0.271 32 P C -0.464 176.886 177.300 0.083 0.000 1.233 32 P CA -0.172 63.001 63.100 0.121 0.000 0.789 32 P CB 0.788 32.582 31.700 0.156 0.000 0.951 33 L N 0.564 121.805 121.223 0.030 0.000 2.399 33 L HA 0.496 4.851 4.340 0.026 0.000 0.266 33 L C 1.366 178.235 176.870 -0.003 0.000 1.114 33 L CA -0.342 54.499 54.840 0.002 0.000 0.804 33 L CB 0.427 42.475 42.059 -0.019 0.000 1.146 33 L HN 0.439 nan 8.230 nan 0.000 0.451 34 G N -0.299 108.488 108.800 -0.021 0.000 2.547 34 G HA2 0.311 4.287 3.960 0.026 0.000 0.291 34 G HA3 0.311 4.287 3.960 0.026 0.000 0.291 34 G C 0.669 175.547 174.900 -0.036 0.000 1.211 34 G CA 0.011 45.099 45.100 -0.021 0.000 0.950 34 G HN 0.711 nan 8.290 nan 0.000 0.504 35 S N -0.777 114.910 115.700 -0.022 0.000 2.524 35 S HA 0.072 4.558 4.470 0.026 0.000 0.216 35 S C 0.402 174.994 174.600 -0.013 0.000 0.987 35 S CA -0.083 58.109 58.200 -0.012 0.000 0.909 35 S CB -0.046 63.159 63.200 0.009 0.000 0.781 35 S HN 0.459 nan 8.310 nan 0.000 0.521 36 D N 2.376 122.760 120.400 -0.027 0.000 2.341 36 D HA 0.112 4.768 4.640 0.026 0.000 0.235 36 D C 1.082 177.388 176.300 0.010 0.000 1.265 36 D CA 0.636 54.630 54.000 -0.011 0.000 0.888 36 D CB 0.297 41.084 40.800 -0.023 0.000 1.192 36 D HN 0.098 nan 8.370 nan 0.000 0.462 37 T N -0.339 114.262 114.554 0.079 0.000 3.054 37 T HA -0.061 4.304 4.350 0.026 0.000 0.259 37 T C 1.688 176.417 174.700 0.048 0.000 1.092 37 T CA 0.546 62.738 62.100 0.153 0.000 1.121 37 T CB 0.071 69.096 68.868 0.260 0.000 0.912 37 T HN 0.322 nan 8.240 nan 0.000 0.489 38 K N 1.210 121.620 120.400 0.018 0.000 2.057 38 K HA -0.079 4.257 4.320 0.026 0.000 0.207 38 K C 2.039 178.604 176.600 -0.058 0.000 1.049 38 K CA 1.158 57.442 56.287 -0.005 0.000 0.931 38 K CB -0.314 32.184 32.500 -0.004 0.000 0.714 38 K HN 0.092 nan 8.250 nan 0.000 0.440 39 V N 1.459 121.317 119.914 -0.093 0.000 2.270 39 V HA -0.231 3.905 4.120 0.026 0.000 0.245 39 V C 2.290 178.217 176.094 -0.279 0.000 1.043 39 V CA 1.682 63.891 62.300 -0.151 0.000 1.014 39 V CB -0.363 31.378 31.823 -0.136 0.000 0.645 39 V HN 0.333 nan 8.190 nan 0.000 0.447 40 L N 0.092 121.085 121.223 -0.383 0.000 2.141 40 L HA -0.120 4.235 4.340 0.026 0.000 0.209 40 L C 2.706 179.182 176.870 -0.658 0.000 1.094 40 L CA 1.574 55.953 54.840 -0.770 0.000 0.763 40 L CB -0.664 40.807 42.059 -0.980 0.000 0.908 40 L HN 0.445 nan 8.230 nan 0.000 0.437 41 S N -0.470 115.108 115.700 -0.203 0.000 2.368 41 S HA -0.201 4.284 4.470 0.026 0.000 0.225 41 S C 2.005 176.563 174.600 -0.069 0.000 1.030 41 S CA 2.124 60.316 58.200 -0.014 0.000 0.999 41 S CB -0.212 63.036 63.200 0.080 0.000 0.844 41 S HN 0.409 nan 8.310 nan 0.000 0.459 42 T N 2.938 117.421 114.554 -0.119 0.000 2.708 42 T HA -0.009 4.357 4.350 0.026 0.000 0.266 42 T C 1.777 176.394 174.700 -0.138 0.000 1.037 42 T CA 1.439 63.482 62.100 -0.094 0.000 1.146 42 T CB -0.309 68.505 68.868 -0.090 0.000 0.865 42 T HN 0.318 nan 8.240 nan 0.000 0.435 43 I N 0.961 121.352 120.570 -0.297 0.000 2.179 43 I HA -0.084 4.102 4.170 0.026 0.000 0.242 43 I C 2.095 178.070 176.117 -0.237 0.000 1.088 43 I CA 1.365 62.468 61.300 -0.330 0.000 1.357 43 I CB -1.490 36.173 38.000 -0.561 0.000 1.051 43 I HN 0.187 nan 8.210 nan 0.000 0.409 44 F N 1.205 120.991 119.950 -0.274 0.000 2.234 44 F HA -0.144 4.400 4.527 0.028 0.000 0.299 44 F C 2.604 178.315 175.800 -0.149 0.000 1.087 44 F CA 1.058 58.798 58.000 -0.434 0.000 1.340 44 F CB -1.100 37.385 39.000 -0.859 0.000 1.031 44 F HN 0.202 nan 8.300 nan 0.000 0.500 45 E N 0.732 121.013 120.200 0.135 0.000 2.047 45 E HA -0.159 4.207 4.350 0.026 0.000 0.191 45 E C 2.154 178.887 176.600 0.220 0.000 0.987 45 E CA 1.121 57.645 56.400 0.207 0.000 0.799 45 E CB -0.286 29.501 29.700 0.145 0.000 0.752 45 E HN 0.376 nan 8.360 nan 0.000 0.449 46 L N -0.076 121.232 121.223 0.142 0.000 2.131 46 L HA -0.100 4.255 4.340 0.026 0.000 0.210 46 L C 2.288 179.254 176.870 0.159 0.000 1.092 46 L CA 0.744 55.662 54.840 0.131 0.000 0.759 46 L CB -0.368 41.733 42.059 0.070 0.000 0.903 46 L HN 0.230 nan 8.230 nan 0.000 0.435 47 F N 0.163 120.128 119.950 0.024 0.000 2.325 47 F HA -0.140 4.401 4.527 0.023 0.000 0.299 47 F C 2.422 178.252 175.800 0.051 0.000 1.090 47 F CA 1.241 59.255 58.000 0.024 0.000 1.392 47 F CB 0.042 39.060 39.000 0.030 0.000 1.053 47 F HN -0.077 nan 8.300 nan 0.000 0.521 48 S N 0.079 115.884 115.700 0.174 0.000 2.446 48 S HA -0.017 4.468 4.470 0.026 0.000 0.225 48 S C 1.874 176.431 174.600 -0.071 0.000 1.016 48 S CA 0.239 58.490 58.200 0.084 0.000 0.943 48 S CB -0.168 63.174 63.200 0.237 0.000 0.786 48 S HN 0.340 nan 8.310 nan 0.000 0.508 49 R N 1.559 122.069 120.500 0.017 0.000 2.115 49 R HA -0.135 4.220 4.340 0.026 0.000 0.239 49 R C -0.616 175.620 176.300 -0.107 0.000 1.133 49 R CA 2.059 58.159 56.100 -0.001 0.000 0.935 49 R CB -1.815 28.604 30.300 0.199 0.000 0.853 49 R HN 0.385 nan 8.270 nan 0.000 0.433 50 P HA -0.138 nan 4.420 nan 0.000 0.217 50 P C 1.362 178.584 177.300 -0.131 0.000 1.150 50 P CA 1.489 64.526 63.100 -0.105 0.000 0.832 50 P CB -0.138 31.488 31.700 -0.124 0.000 0.787 51 I N -0.586 119.884 120.570 -0.167 0.000 2.179 51 I HA -0.214 3.971 4.170 0.026 0.000 0.242 51 I C 2.694 178.730 176.117 -0.135 0.000 1.088 51 I CA 1.306 62.521 61.300 -0.141 0.000 1.357 51 I CB -0.774 37.141 38.000 -0.141 0.000 1.051 51 I HN -0.193 nan 8.210 nan 0.000 0.409 52 I N 1.042 121.485 120.570 -0.213 0.000 2.163 52 I HA -0.342 3.843 4.170 0.026 0.000 0.243 52 I C 2.414 178.421 176.117 -0.183 0.000 1.085 52 I CA 1.927 63.068 61.300 -0.265 0.000 1.347 52 I CB -0.575 37.079 38.000 -0.576 0.000 1.044 52 I HN 0.314 nan 8.210 nan 0.000 0.408 53 N N 1.015 119.617 118.700 -0.162 0.000 2.069 53 N HA -0.260 4.496 4.740 0.026 0.000 0.191 53 N C 1.916 177.404 175.510 -0.037 0.000 1.031 53 N CA 1.507 54.513 53.050 -0.073 0.000 0.852 53 N CB -0.108 38.354 38.487 -0.041 0.000 1.018 53 N HN 0.125 nan 8.380 nan 0.000 0.423 54 K N 0.358 120.732 120.400 -0.043 0.000 2.032 54 K HA -0.112 4.223 4.320 0.026 0.000 0.209 54 K C 1.723 178.333 176.600 0.016 0.000 1.048 54 K CA 1.120 57.397 56.287 -0.017 0.000 0.927 54 K CB -0.214 32.269 32.500 -0.028 0.000 0.712 54 K HN 0.226 nan 8.250 nan 0.000 0.441 55 I N 1.379 121.956 120.570 0.012 0.000 2.252 55 I HA -0.173 4.013 4.170 0.026 0.000 0.245 55 I C 2.644 178.836 176.117 0.126 0.000 1.102 55 I CA 1.238 62.579 61.300 0.069 0.000 1.385 55 I CB -1.734 36.278 38.000 0.019 0.000 1.064 55 I HN 0.137 nan 8.210 nan 0.000 0.414 56 A N 0.550 123.396 122.820 0.044 0.000 1.883 56 A HA -0.234 4.102 4.320 0.026 0.000 0.217 56 A C 2.299 179.987 177.584 0.174 0.000 1.186 56 A CA 1.729 53.810 52.037 0.075 0.000 0.624 56 A CB -0.736 18.271 19.000 0.011 0.000 0.822 56 A HN 0.455 nan 8.150 nan 0.000 0.444 57 E N -0.699 119.559 120.200 0.097 0.000 2.118 57 E HA -0.205 4.161 4.350 0.026 0.000 0.195 57 E C 2.015 178.657 176.600 0.071 0.000 0.992 57 E CA 1.159 57.600 56.400 0.068 0.000 0.804 57 E CB -0.105 29.611 29.700 0.027 0.000 0.741 57 E HN 0.546 nan 8.360 nan 0.000 0.458 58 K N 0.207 120.659 120.400 0.088 0.000 2.362 58 K HA -0.129 4.207 4.320 0.026 0.000 0.200 58 K C 0.581 177.122 176.600 -0.098 0.000 1.046 58 K CA 0.956 57.243 56.287 0.000 0.000 0.952 58 K CB 0.052 32.548 32.500 -0.008 0.000 0.753 58 K HN 0.200 nan 8.250 nan 0.000 0.466 59 H N -1.396 117.744 119.070 0.117 0.000 2.505 59 H HA 0.206 4.778 4.556 0.026 0.000 0.286 59 H C 0.640 176.053 175.328 0.142 0.000 1.072 59 H CA 0.497 56.656 56.048 0.186 0.000 1.141 59 H CB 0.916 30.864 29.762 0.309 0.000 1.550 59 H HN 0.379 nan 8.280 nan 0.000 0.547 60 G N 0.154 109.022 108.800 0.112 0.000 2.179 60 G HA2 -0.341 3.634 3.960 0.026 0.000 0.257 60 G HA3 -0.341 3.634 3.960 0.026 0.000 0.257 60 G C -0.415 174.420 174.900 -0.108 0.000 1.010 60 G CA -0.025 45.058 45.100 -0.028 0.000 0.736 60 G HN 0.380 nan 8.290 nan 0.000 0.513 61 Y N -0.536 119.741 120.300 -0.038 0.000 2.310 61 Y HA 0.620 5.186 4.550 0.027 0.000 0.326 61 Y C 1.134 176.941 175.900 -0.155 0.000 1.151 61 Y CA -0.874 57.161 58.100 -0.109 0.000 1.195 61 Y CB 0.858 39.279 38.460 -0.066 0.000 1.210 61 Y HN 0.198 nan 8.280 nan 0.000 0.483 62 I N 2.256 122.732 120.570 -0.157 0.000 2.488 62 I HA 0.461 4.646 4.170 0.026 0.000 0.299 62 I C -0.718 175.343 176.117 -0.093 0.000 0.984 62 I CA -0.875 60.318 61.300 -0.179 0.000 1.250 62 I CB 1.019 38.825 38.000 -0.323 0.000 1.389 62 I HN 0.147 nan 8.210 nan 0.000 0.488 63 V N 3.992 123.908 119.914 0.002 0.000 2.459 63 V HA 0.417 4.552 4.120 0.026 0.000 0.295 63 V C -0.211 175.968 176.094 0.142 0.000 1.029 63 V CA -0.593 61.765 62.300 0.096 0.000 0.874 63 V CB 1.333 33.224 31.823 0.115 0.000 0.985 63 V HN 0.721 nan 8.190 nan 0.000 0.438 64 E N 3.400 123.726 120.200 0.210 0.000 2.224 64 E HA 0.469 4.834 4.350 0.026 0.000 0.265 64 E C -0.994 175.705 176.600 0.165 0.000 0.878 64 E CA -0.578 55.948 56.400 0.211 0.000 0.759 64 E CB 2.568 32.462 29.700 0.323 0.000 1.164 64 E HN 0.700 nan 8.360 nan 0.000 0.414 65 E N 2.607 122.859 120.200 0.086 0.000 2.250 65 E HA 0.321 4.686 4.350 0.026 0.000 0.269 65 E C -2.362 174.226 176.600 -0.020 0.000 1.018 65 E CA -2.232 54.150 56.400 -0.031 0.000 0.873 65 E CB 0.716 30.368 29.700 -0.080 0.000 1.134 65 E HN 0.182 nan 8.360 nan 0.000 0.403 66 P HA -0.073 nan 4.420 nan 0.000 0.263 66 P C -0.110 177.156 177.300 -0.057 0.000 1.175 66 P CA 0.466 63.545 63.100 -0.035 0.000 0.761 66 P CB 0.574 32.255 31.700 -0.031 0.000 0.794 67 K N 1.257 121.613 120.400 -0.074 0.000 2.211 67 K HA 0.005 4.341 4.320 0.026 0.000 0.201 67 K C 0.639 177.161 176.600 -0.130 0.000 1.052 67 K CA 0.976 57.214 56.287 -0.082 0.000 0.973 67 K CB 0.286 32.741 32.500 -0.074 0.000 0.766 67 K HN 0.542 nan 8.250 nan 0.000 0.466 68 Q N 0.521 120.180 119.800 -0.234 0.000 2.257 68 Q HA 0.278 4.634 4.340 0.026 0.000 0.262 68 Q C -0.844 174.986 176.000 -0.283 0.000 0.997 68 Q CA -0.993 54.617 55.803 -0.321 0.000 0.873 68 Q CB 1.696 30.088 28.738 -0.575 0.000 1.312 68 Q HN -0.055 nan 8.270 nan 0.000 0.450 69 L N 1.962 123.079 121.223 -0.177 0.000 2.464 69 L HA 0.102 4.457 4.340 0.026 0.000 0.264 69 L C 0.406 177.262 176.870 -0.023 0.000 1.199 69 L CA 0.301 55.094 54.840 -0.080 0.000 0.818 69 L CB -0.163 41.871 42.059 -0.042 0.000 1.102 69 L HN 0.767 nan 8.230 nan 0.000 0.473 70 N N 0.230 118.968 118.700 0.064 0.000 2.754 70 N HA -0.211 4.544 4.740 0.026 0.000 0.248 70 N C -0.306 175.399 175.510 0.324 0.000 1.093 70 N CA 0.767 53.910 53.050 0.154 0.000 0.699 70 N CB -1.478 37.083 38.487 0.124 0.000 1.016 70 N HN 0.680 nan 8.380 nan 0.000 0.552 71 H N -0.503 118.611 119.070 0.074 0.000 2.547 71 H HA 0.200 4.769 4.556 0.021 0.000 0.342 71 H C -0.383 175.019 175.328 0.123 0.000 1.048 71 H CA -0.790 55.323 56.048 0.108 0.000 1.204 71 H CB 1.246 31.043 29.762 0.059 0.000 1.493 71 H HN 0.193 nan 8.280 nan 0.000 0.511 72 Y N 6.343 126.702 120.300 0.098 0.000 2.301 72 Y HA 0.241 4.801 4.550 0.018 0.000 0.328 72 Y C -2.638 173.207 175.900 -0.092 0.000 1.242 72 Y CA -1.775 56.313 58.100 -0.020 0.000 1.323 72 Y CB 0.945 39.356 38.460 -0.082 0.000 1.266 72 Y HN 0.421 nan 8.280 nan 0.000 0.527 73 P HA 0.208 nan 4.420 nan 0.000 0.307 73 P C -0.513 176.555 177.300 -0.387 0.000 1.307 73 P CA -0.197 62.314 63.100 -0.982 0.000 0.814 73 P CB 1.629 32.489 31.700 -1.398 0.000 1.311 74 D N -0.755 119.458 120.400 -0.312 0.000 2.104 74 D HA -0.055 4.600 4.640 0.026 0.000 0.194 74 D C 0.176 176.072 176.300 -0.674 0.000 0.994 74 D CA 1.916 55.662 54.000 -0.425 0.000 0.830 74 D CB -0.308 40.298 40.800 -0.323 0.000 0.959 74 D HN 0.335 nan 8.370 nan 0.000 0.452 75 F N -0.698 119.210 119.950 -0.071 0.000 2.547 75 F HA 0.346 4.892 4.527 0.031 0.000 0.316 75 F C 0.022 175.804 175.800 -0.030 0.000 1.121 75 F CA -0.785 57.200 58.000 -0.024 0.000 0.911 75 F CB 2.258 41.253 39.000 -0.007 0.000 1.179 75 F HN -0.502 nan 8.300 nan 0.000 0.443 76 T N 4.623 119.315 114.554 0.230 0.000 2.791 76 T HA 0.625 4.990 4.350 0.026 0.000 0.288 76 T C -0.786 174.056 174.700 0.238 0.000 0.999 76 T CA -0.414 61.837 62.100 0.253 0.000 0.952 76 T CB 0.696 69.790 68.868 0.377 0.000 0.938 76 T HN 0.170 nan 8.240 nan 0.000 0.444 77 L N 4.713 126.022 121.223 0.144 0.000 2.325 77 L HA 0.761 5.116 4.340 0.026 0.000 0.278 77 L C -0.725 176.327 176.870 0.302 0.000 1.023 77 L CA -0.703 54.215 54.840 0.130 0.000 0.811 77 L CB 0.969 42.966 42.059 -0.103 0.000 1.249 77 L HN 0.752 nan 8.230 nan 0.000 0.431 78 Y N -0.196 120.247 120.300 0.239 0.000 2.583 78 Y HA 0.504 5.069 4.550 0.024 0.000 0.330 78 Y C -1.497 174.333 175.900 -0.117 0.000 1.185 78 Y CA -1.457 56.692 58.100 0.081 0.000 1.107 78 Y CB 0.928 39.296 38.460 -0.154 0.000 1.344 78 Y HN 0.399 nan 8.280 nan 0.000 0.463 79 K N 3.517 123.757 120.400 -0.267 0.000 2.143 79 K HA 0.309 4.645 4.320 0.026 0.000 0.272 79 K C -2.271 174.296 176.600 -0.054 0.000 1.001 79 K CA -1.801 54.273 56.287 -0.354 0.000 0.915 79 K CB 1.577 33.806 32.500 -0.452 0.000 1.047 79 K HN 0.408 nan 8.250 nan 0.000 0.458 80 P HA -0.167 nan 4.420 nan 0.000 0.219 80 P C 0.920 178.226 177.300 0.010 0.000 1.146 80 P CA 1.183 64.311 63.100 0.047 0.000 0.808 80 P CB 0.166 31.861 31.700 -0.010 0.000 0.779 81 S N -1.643 114.032 115.700 -0.041 0.000 2.603 81 S HA 0.053 4.539 4.470 0.026 0.000 0.220 81 S C 0.596 175.167 174.600 -0.048 0.000 0.967 81 S CA 0.086 58.258 58.200 -0.045 0.000 0.920 81 S CB -0.656 62.508 63.200 -0.060 0.000 0.773 81 S HN 0.198 nan 8.310 nan 0.000 0.529 82 E N 1.498 121.670 120.200 -0.047 0.000 3.626 82 E HA 0.194 4.559 4.350 0.026 0.000 0.245 82 E C -2.330 174.228 176.600 -0.068 0.000 1.236 82 E CA -1.655 54.713 56.400 -0.055 0.000 1.072 82 E CB 1.329 30.994 29.700 -0.058 0.000 1.309 82 E HN 0.267 nan 8.360 nan 0.000 0.400 83 P HA -0.125 nan 4.420 nan 0.000 0.220 83 P C 0.364 177.482 177.300 -0.304 0.000 1.148 83 P CA 1.040 63.999 63.100 -0.235 0.000 0.803 83 P CB 0.266 31.848 31.700 -0.196 0.000 0.782 84 N N -0.673 117.910 118.700 -0.196 0.000 2.276 84 N HA 0.076 4.831 4.740 0.026 0.000 0.212 84 N C 0.222 175.634 175.510 -0.164 0.000 1.127 84 N CA 0.179 53.116 53.050 -0.188 0.000 0.834 84 N CB -0.003 38.416 38.487 -0.114 0.000 1.014 84 N HN 0.058 nan 8.380 nan 0.000 0.491 85 K N 0.363 120.669 120.400 -0.157 0.000 3.237 85 K HA 0.212 4.547 4.320 0.026 0.000 0.197 85 K C -0.635 175.899 176.600 -0.111 0.000 1.133 85 K CA -0.253 55.972 56.287 -0.104 0.000 0.944 85 K CB 0.590 33.067 32.500 -0.037 0.000 0.952 85 K HN 0.026 nan 8.250 nan 0.000 0.515 86 K N 0.772 121.013 120.400 -0.264 0.000 2.202 86 K HA 0.330 4.666 4.320 0.026 0.000 0.264 86 K C -0.096 176.402 176.600 -0.170 0.000 1.010 86 K CA -0.142 55.971 56.287 -0.290 0.000 0.940 86 K CB 1.081 33.109 32.500 -0.786 0.000 0.983 86 K HN 0.109 nan 8.250 nan 0.000 0.475 87 I N 1.607 122.105 120.570 -0.120 0.000 2.406 87 I HA 0.267 4.452 4.170 0.026 0.000 0.290 87 I C -0.415 175.589 176.117 -0.187 0.000 0.999 87 I CA -0.748 60.359 61.300 -0.321 0.000 1.124 87 I CB 1.912 39.505 38.000 -0.678 0.000 1.289 87 I HN 0.589 nan 8.210 nan 0.000 0.441 88 A N 7.933 130.559 122.820 -0.324 0.000 2.276 88 A HA 0.842 5.178 4.320 0.026 0.000 0.316 88 A C -0.604 176.834 177.584 -0.244 0.000 1.229 88 A CA -0.375 51.454 52.037 -0.345 0.000 0.851 88 A CB 0.408 18.986 19.000 -0.702 0.000 1.165 88 A HN 0.678 nan 8.150 nan 0.000 0.513 89 I N 1.985 122.497 120.570 -0.097 0.000 2.436 89 I HA 0.362 4.548 4.170 0.026 0.000 0.289 89 I C -1.081 175.108 176.117 0.120 0.000 1.010 89 I CA -0.448 60.909 61.300 0.094 0.000 1.098 89 I CB 2.234 40.343 38.000 0.181 0.000 1.266 89 I HN 0.509 nan 8.210 nan 0.000 0.434 90 D N 6.033 126.523 120.400 0.151 0.000 2.498 90 D HA 0.583 5.239 4.640 0.026 0.000 0.247 90 D C -0.796 175.617 176.300 0.187 0.000 1.070 90 D CA -0.239 53.854 54.000 0.154 0.000 0.842 90 D CB 2.142 43.071 40.800 0.216 0.000 1.361 90 D HN 0.272 nan 8.370 nan 0.000 0.484 91 I N 2.846 123.543 120.570 0.212 0.000 2.321 91 I HA 0.330 4.515 4.170 0.026 0.000 0.291 91 I C 0.234 176.477 176.117 0.209 0.000 0.998 91 I CA -0.525 60.911 61.300 0.227 0.000 1.227 91 I CB 0.959 39.155 38.000 0.327 0.000 1.368 91 I HN -0.031 nan 8.210 nan 0.000 0.466 92 K N 4.583 125.085 120.400 0.169 0.000 2.316 92 K HA 0.708 5.043 4.320 0.026 0.000 0.251 92 K C -0.952 175.875 176.600 0.380 0.000 0.934 92 K CA -0.788 55.640 56.287 0.236 0.000 0.802 92 K CB 2.627 35.231 32.500 0.174 0.000 1.171 92 K HN 0.460 nan 8.250 nan 0.000 0.426 93 T N 0.579 115.407 114.554 0.457 0.000 2.893 93 T HA 0.446 4.812 4.350 0.026 0.000 0.293 93 T C -0.833 174.065 174.700 0.331 0.000 1.027 93 T CA -0.547 61.844 62.100 0.485 0.000 0.988 93 T CB 2.054 71.217 68.868 0.493 0.000 1.043 93 T HN 0.570 nan 8.240 nan 0.000 0.461 94 T N 1.172 115.811 114.554 0.142 0.000 2.787 94 T HA 0.708 5.074 4.350 0.026 0.000 0.297 94 T C -1.779 172.759 174.700 -0.269 0.000 1.221 94 T CA -0.679 61.338 62.100 -0.138 0.000 1.006 94 T CB 1.008 69.513 68.868 -0.605 0.000 1.328 94 T HN 0.570 nan 8.240 nan 0.000 0.509 95 Y N -0.585 119.439 120.300 -0.460 0.000 2.675 95 Y HA 0.883 5.444 4.550 0.019 0.000 0.328 95 Y C -0.314 175.343 175.900 -0.406 0.000 1.092 95 Y CA -0.917 56.725 58.100 -0.762 0.000 1.190 95 Y CB 1.478 39.514 38.460 -0.707 0.000 1.350 95 Y HN 0.568 nan 8.280 nan 0.000 0.525 96 T N 1.242 115.648 114.554 -0.247 0.000 2.993 96 T HA 0.275 4.641 4.350 0.026 0.000 0.312 96 T C -0.170 174.597 174.700 0.112 0.000 1.115 96 T CA -0.641 61.374 62.100 -0.141 0.000 1.027 96 T CB 1.009 69.789 68.868 -0.147 0.000 1.116 96 T HN 0.782 nan 8.240 nan 0.000 0.464 97 N N 2.047 120.835 118.700 0.147 0.000 2.197 97 N HA 0.067 4.822 4.740 0.026 0.000 0.184 97 N C 0.519 176.077 175.510 0.080 0.000 1.030 97 N CA 0.810 53.945 53.050 0.141 0.000 0.851 97 N CB 0.134 38.705 38.487 0.140 0.000 1.003 97 N HN 0.556 nan 8.380 nan 0.000 0.430 98 K N 2.284 122.719 120.400 0.058 0.000 2.138 98 K HA 0.059 4.394 4.320 0.026 0.000 0.263 98 K C -0.335 176.286 176.600 0.036 0.000 0.965 98 K CA -0.573 55.741 56.287 0.045 0.000 0.868 98 K CB 1.117 33.642 32.500 0.042 0.000 1.083 98 K HN 0.002 nan 8.250 nan 0.000 0.443 99 E N 3.393 123.614 120.200 0.035 0.000 2.480 99 E HA -0.134 4.232 4.350 0.026 0.000 0.258 99 E C -0.444 176.180 176.600 0.040 0.000 0.984 99 E CA 0.140 56.557 56.400 0.029 0.000 0.930 99 E CB 0.156 29.871 29.700 0.025 0.000 0.936 99 E HN 0.851 nan 8.360 nan 0.000 0.466 100 N N 0.977 119.706 118.700 0.047 0.000 2.901 100 N HA -0.173 4.582 4.740 0.026 0.000 0.248 100 N C -0.996 174.613 175.510 0.165 0.000 1.044 100 N CA 1.241 54.358 53.050 0.111 0.000 0.847 100 N CB -0.853 37.694 38.487 0.100 0.000 1.127 100 N HN 0.703 nan 8.380 nan 0.000 0.562 101 E N 0.476 120.716 120.200 0.067 0.000 2.391 101 E HA 0.139 4.505 4.350 0.026 0.000 0.255 101 E C 0.209 176.742 176.600 -0.113 0.000 1.187 101 E CA -0.319 56.087 56.400 0.010 0.000 0.941 101 E CB 0.615 30.304 29.700 -0.018 0.000 1.010 101 E HN 0.141 nan 8.360 nan 0.000 0.458 102 K N 1.178 121.400 120.400 -0.297 0.000 2.319 102 K HA 0.206 4.541 4.320 0.026 0.000 0.265 102 K C 0.200 176.696 176.600 -0.173 0.000 1.000 102 K CA 0.251 56.277 56.287 -0.435 0.000 0.943 102 K CB 0.171 32.244 32.500 -0.712 0.000 0.950 102 K HN 0.385 nan 8.250 nan 0.000 0.485 103 I N -1.684 118.851 120.570 -0.059 0.000 3.145 103 I HA 0.574 4.759 4.170 0.026 0.000 0.313 103 I C -1.097 175.097 176.117 0.128 0.000 1.122 103 I CA -1.159 60.090 61.300 -0.085 0.000 0.987 103 I CB 2.283 40.108 38.000 -0.292 0.000 1.236 103 I HN 0.558 nan 8.210 nan 0.000 0.453 104 K N 1.473 121.802 120.400 -0.118 0.000 2.562 104 K HA 0.594 4.929 4.320 0.026 0.000 0.267 104 K C -2.288 174.199 176.600 -0.188 0.000 0.938 104 K CA -0.655 55.674 56.287 0.070 0.000 0.840 104 K CB 2.021 34.590 32.500 0.116 0.000 1.390 104 K HN 0.578 nan 8.250 nan 0.000 0.428 105 F N 0.373 120.406 119.950 0.139 0.000 2.598 105 F HA 0.423 4.961 4.527 0.017 0.000 0.327 105 F C 0.160 176.021 175.800 0.102 0.000 1.057 105 F CA -0.784 57.280 58.000 0.107 0.000 0.957 105 F CB 2.301 41.378 39.000 0.129 0.000 1.278 105 F HN 0.589 nan 8.300 nan 0.000 0.484 106 T N 0.081 114.810 114.554 0.291 0.000 2.744 106 T HA 0.516 4.882 4.350 0.026 0.000 0.291 106 T C -0.172 174.630 174.700 0.170 0.000 0.957 106 T CA -0.590 61.614 62.100 0.172 0.000 1.002 106 T CB 0.472 69.415 68.868 0.126 0.000 0.919 106 T HN 0.545 nan 8.240 nan 0.000 0.468 107 L N 3.110 124.389 121.223 0.093 0.000 2.978 107 L HA 0.508 4.863 4.340 0.026 0.000 0.239 107 L C 1.249 178.152 176.870 0.055 0.000 1.293 107 L CA -0.391 54.503 54.840 0.090 0.000 1.085 107 L CB -0.810 41.289 42.059 0.067 0.000 1.432 107 L HN 1.235 nan 8.230 nan 0.000 0.512 108 G N -0.582 108.248 108.800 0.050 0.000 2.699 108 G HA2 -0.059 3.917 3.960 0.026 0.000 0.686 108 G HA3 -0.059 3.917 3.960 0.026 0.000 0.686 108 G C 0.002 174.818 174.900 -0.141 0.000 1.301 108 G CA -0.696 44.415 45.100 0.019 0.000 0.816 108 G HN 0.414 nan 8.290 nan 0.000 0.595 109 G N -0.989 107.654 108.800 -0.262 0.000 2.569 109 G HA2 0.593 4.569 3.960 0.026 0.000 0.249 109 G HA3 0.593 4.569 3.960 0.026 0.000 0.249 109 G C 0.609 175.255 174.900 -0.423 0.000 1.216 109 G CA 0.549 45.427 45.100 -0.370 0.000 0.845 109 G HN 1.791 nan 8.290 nan 0.000 0.568 110 Y N -1.976 118.136 120.300 -0.314 0.000 2.467 110 Y HA 0.288 4.856 4.550 0.029 0.000 0.250 110 Y C 1.766 177.530 175.900 -0.227 0.000 1.155 110 Y CA 0.305 58.248 58.100 -0.260 0.000 1.249 110 Y CB -0.037 38.404 38.460 -0.033 0.000 1.146 110 Y HN 0.445 nan 8.280 nan 0.000 0.524 111 T N -3.128 111.233 114.554 -0.321 0.000 3.040 111 T HA 0.273 4.639 4.350 0.026 0.000 0.266 111 T C 0.982 175.516 174.700 -0.278 0.000 1.005 111 T CA 0.340 62.300 62.100 -0.234 0.000 0.906 111 T CB -0.317 68.417 68.868 -0.222 0.000 1.082 111 T HN 0.356 nan 8.240 nan 0.000 0.531 112 S N 2.016 117.455 115.700 -0.436 0.000 3.171 112 S HA 0.262 4.747 4.470 0.026 0.000 0.170 112 S C 1.464 175.827 174.600 -0.396 0.000 0.773 112 S CA 0.157 58.126 58.200 -0.385 0.000 1.114 112 S CB -1.108 61.867 63.200 -0.375 0.000 0.657 112 S HN 0.361 nan 8.310 nan 0.000 0.624 113 F N 2.482 122.293 119.950 -0.231 0.000 2.333 113 F HA 0.211 4.749 4.527 0.018 0.000 0.300 113 F C 2.124 177.562 175.800 -0.604 0.000 1.083 113 F CA 0.386 58.210 58.000 -0.293 0.000 1.395 113 F CB -1.073 37.819 39.000 -0.181 0.000 1.056 113 F HN 0.388 nan 8.300 nan 0.000 0.529 114 I N -0.631 119.494 120.570 -0.743 0.000 2.928 114 I HA 0.061 4.247 4.170 0.026 0.000 0.266 114 I C 1.873 177.758 176.117 -0.386 0.000 1.234 114 I CA 1.030 61.925 61.300 -0.675 0.000 1.483 114 I CB -0.222 37.468 38.000 -0.517 0.000 1.097 114 I HN 0.068 nan 8.210 nan 0.000 0.455 115 R N 0.519 120.854 120.500 -0.275 0.000 2.419 115 R HA 0.259 4.615 4.340 0.026 0.000 0.235 115 R C -0.045 176.202 176.300 -0.088 0.000 0.899 115 R CA -0.090 55.927 56.100 -0.139 0.000 1.048 115 R CB 0.291 30.535 30.300 -0.094 0.000 1.182 115 R HN 0.267 nan 8.270 nan 0.000 0.544 116 N N 0.614 119.257 118.700 -0.095 0.000 2.558 116 N HA 0.026 4.781 4.740 0.026 0.000 0.285 116 N C -0.276 175.252 175.510 0.029 0.000 1.112 116 N CA -0.144 52.892 53.050 -0.023 0.000 0.857 116 N CB 1.264 39.737 38.487 -0.023 0.000 1.376 116 N HN -0.176 nan 8.380 nan 0.000 0.526 117 N N 1.812 120.563 118.700 0.085 0.000 2.144 117 N HA -0.208 4.547 4.740 0.026 0.000 0.195 117 N C 0.929 176.565 175.510 0.209 0.000 1.006 117 N CA 2.638 55.800 53.050 0.187 0.000 0.880 117 N CB 0.161 38.752 38.487 0.174 0.000 1.018 117 N HN 0.701 nan 8.380 nan 0.000 0.443 118 T N -3.949 110.685 114.554 0.134 0.000 3.228 118 T HA 0.229 4.594 4.350 0.026 0.000 0.278 118 T C 0.150 174.886 174.700 0.061 0.000 1.014 118 T CA -0.597 61.572 62.100 0.115 0.000 0.904 118 T CB 0.009 68.929 68.868 0.087 0.000 1.110 118 T HN 0.052 nan 8.240 nan 0.000 0.541 119 K N 1.873 122.309 120.400 0.060 0.000 2.248 119 K HA 0.293 4.628 4.320 0.026 0.000 0.281 119 K C -0.330 176.274 176.600 0.007 0.000 1.054 119 K CA -0.272 56.020 56.287 0.008 0.000 0.903 119 K CB -0.003 32.490 32.500 -0.013 0.000 1.077 119 K HN 0.258 nan 8.250 nan 0.000 0.474 120 N N 2.052 120.659 118.700 -0.155 0.000 2.721 120 N HA -0.246 4.510 4.740 0.026 0.000 0.249 120 N C -1.071 174.341 175.510 -0.162 0.000 1.072 120 N CA 0.902 53.799 53.050 -0.255 0.000 0.710 120 N CB -0.995 37.507 38.487 0.025 0.000 0.993 120 N HN 0.551 nan 8.380 nan 0.000 0.547 121 I N -1.492 118.917 120.570 -0.268 0.000 2.686 121 I HA 0.283 4.469 4.170 0.026 0.000 0.295 121 I C 1.065 177.205 176.117 0.038 0.000 1.114 121 I CA -0.969 60.337 61.300 0.010 0.000 1.038 121 I CB 1.568 39.660 38.000 0.153 0.000 1.238 121 I HN -0.180 nan 8.210 nan 0.000 0.420 122 V N 5.896 125.907 119.914 0.161 0.000 2.343 122 V HA -0.152 3.983 4.120 0.026 0.000 0.247 122 V C 0.015 176.052 176.094 -0.095 0.000 1.051 122 V CA 1.577 63.938 62.300 0.102 0.000 1.036 122 V CB -0.814 31.073 31.823 0.106 0.000 0.654 122 V HN 0.595 nan 8.190 nan 0.000 0.451 123 Y N -1.766 118.673 120.300 0.233 0.000 2.536 123 Y HA 0.523 5.088 4.550 0.026 0.000 0.347 123 Y C -2.438 173.604 175.900 0.236 0.000 1.000 123 Y CA -3.142 55.038 58.100 0.135 0.000 1.051 123 Y CB 1.200 39.610 38.460 -0.084 0.000 1.259 123 Y HN -0.076 nan 8.280 nan 0.000 0.468 124 P HA -0.102 nan 4.420 nan 0.000 0.263 124 P C 0.537 178.079 177.300 0.405 0.000 1.175 124 P CA 0.509 63.782 63.100 0.287 0.000 0.761 124 P CB 0.342 32.153 31.700 0.184 0.000 0.794 125 F N 4.029 124.159 119.950 0.301 0.000 2.202 125 F HA -0.225 4.316 4.527 0.024 0.000 0.301 125 F C 1.581 177.595 175.800 0.358 0.000 1.082 125 F CA 2.010 60.235 58.000 0.375 0.000 1.313 125 F CB -0.253 38.917 39.000 0.282 0.000 1.024 125 F HN 0.303 nan 8.300 nan 0.000 0.495 126 D N -0.597 119.964 120.400 0.269 0.000 2.363 126 D HA -0.144 4.512 4.640 0.026 0.000 0.226 126 D C 1.409 177.715 176.300 0.011 0.000 1.020 126 D CA 0.634 54.703 54.000 0.114 0.000 0.892 126 D CB -0.899 39.987 40.800 0.145 0.000 0.900 126 D HN 0.471 nan 8.370 nan 0.000 0.531 127 Q N -0.998 118.780 119.800 -0.036 0.000 2.392 127 Q HA 0.065 4.420 4.340 0.026 0.000 0.203 127 Q C -0.366 175.411 176.000 -0.371 0.000 0.917 127 Q CA 0.128 55.798 55.803 -0.222 0.000 0.939 127 Q CB 0.227 28.772 28.738 -0.322 0.000 1.063 127 Q HN 0.377 nan 8.270 nan 0.000 0.516 128 Y N 0.278 120.453 120.300 -0.209 0.000 2.320 128 Y HA 0.125 4.693 4.550 0.029 0.000 0.334 128 Y C 0.962 176.703 175.900 -0.264 0.000 1.055 128 Y CA -0.837 57.083 58.100 -0.301 0.000 1.143 128 Y CB 0.789 38.968 38.460 -0.469 0.000 1.193 128 Y HN 0.025 nan 8.280 nan 0.000 0.477 129 I N -0.304 120.210 120.570 -0.092 0.000 4.018 129 I HA 0.612 4.798 4.170 0.026 0.000 0.337 129 I C 0.461 176.561 176.117 -0.029 0.000 1.327 129 I CA -0.172 61.101 61.300 -0.045 0.000 1.100 129 I CB 0.033 38.018 38.000 -0.025 0.000 1.025 129 I HN 0.358 nan 8.210 nan 0.000 0.396 130 A N 0.148 122.866 122.820 -0.171 0.000 2.566 130 A HA 0.699 5.034 4.320 0.026 0.000 0.297 130 A C -1.404 175.913 177.584 -0.446 0.000 1.059 130 A CA -0.445 51.499 52.037 -0.155 0.000 0.691 130 A CB 0.865 19.742 19.000 -0.206 0.000 1.282 130 A HN 0.285 nan 8.150 nan 0.000 0.401 131 H N 1.501 120.585 119.070 0.023 0.000 2.887 131 H HA 0.297 4.867 4.556 0.024 0.000 0.300 131 H C -1.435 174.050 175.328 0.261 0.000 1.038 131 H CA -0.218 55.881 56.048 0.085 0.000 1.352 131 H CB 0.769 30.659 29.762 0.214 0.000 1.473 131 H HN 0.663 nan 8.280 nan 0.000 0.503 132 W N 3.065 124.427 121.300 0.103 0.000 2.512 132 W HA 0.366 5.039 4.660 0.022 0.000 0.335 132 W C -0.024 176.534 176.519 0.064 0.000 1.088 132 W CA -0.880 56.498 57.345 0.054 0.000 1.236 132 W CB 0.955 30.412 29.460 -0.005 0.000 1.307 132 W HN 0.333 nan 8.180 nan 0.000 0.567 133 I N 4.191 124.918 120.570 0.261 0.000 2.389 133 I HA 0.297 4.483 4.170 0.026 0.000 0.288 133 I C -0.207 175.903 176.117 -0.011 0.000 0.999 133 I CA -1.379 59.994 61.300 0.122 0.000 1.129 133 I CB 0.974 39.021 38.000 0.078 0.000 1.288 133 I HN 0.196 nan 8.210 nan 0.000 0.444 134 I N 5.632 126.161 120.570 -0.069 0.000 2.291 134 I HA 0.337 4.522 4.170 0.026 0.000 0.290 134 I C 0.802 176.626 176.117 -0.488 0.000 1.050 134 I CA -0.209 60.937 61.300 -0.257 0.000 1.245 134 I CB 1.319 39.259 38.000 -0.102 0.000 1.405 134 I HN 0.626 nan 8.210 nan 0.000 0.478 135 G N 5.839 113.952 108.800 -1.144 0.000 2.322 135 G HA2 0.514 4.489 3.960 0.026 0.000 0.309 135 G HA3 0.514 4.489 3.960 0.026 0.000 0.309 135 G C -1.321 173.043 174.900 -0.893 0.000 1.121 135 G CA -0.202 44.084 45.100 -1.357 0.000 0.886 135 G HN 0.389 nan 8.290 nan 0.000 0.447 136 Y N 1.162 121.334 120.300 -0.213 0.000 2.364 136 Y HA 0.501 5.067 4.550 0.027 0.000 0.340 136 Y C 0.057 175.972 175.900 0.025 0.000 0.975 136 Y CA -0.665 57.323 58.100 -0.187 0.000 1.089 136 Y CB 2.716 40.928 38.460 -0.413 0.000 1.192 136 Y HN 0.359 nan 8.280 nan 0.000 0.454 137 V N 4.529 124.509 119.914 0.111 0.000 2.540 137 V HA 0.471 4.607 4.120 0.026 0.000 0.302 137 V C -1.128 175.014 176.094 0.080 0.000 1.035 137 V CA -1.132 61.200 62.300 0.053 0.000 0.873 137 V CB 1.217 33.038 31.823 -0.003 0.000 0.992 137 V HN 0.655 nan 8.190 nan 0.000 0.428 138 Y N 0.805 121.143 120.300 0.063 0.000 2.545 138 Y HA 0.813 5.373 4.550 0.017 0.000 0.348 138 Y C -0.244 175.741 175.900 0.141 0.000 1.002 138 Y CA -1.039 57.126 58.100 0.108 0.000 1.039 138 Y CB 1.577 40.153 38.460 0.193 0.000 1.271 138 Y HN 0.444 nan 8.280 nan 0.000 0.467 139 T N 4.161 118.858 114.554 0.238 0.000 2.771 139 T HA 0.369 4.735 4.350 0.026 0.000 0.291 139 T C 0.004 174.900 174.700 0.327 0.000 0.954 139 T CA -0.723 61.478 62.100 0.168 0.000 1.045 139 T CB 0.354 69.295 68.868 0.122 0.000 0.917 139 T HN 0.538 nan 8.240 nan 0.000 0.484 140 R N 1.796 122.451 120.500 0.260 0.000 2.590 140 R HA 0.404 4.760 4.340 0.026 0.000 0.274 140 R C -0.819 175.588 176.300 0.178 0.000 1.061 140 R CA -0.186 56.092 56.100 0.296 0.000 1.081 140 R CB 0.539 30.939 30.300 0.167 0.000 0.984 140 R HN 0.341 nan 8.270 nan 0.000 0.448 141 V N 2.750 122.752 119.914 0.147 0.000 2.524 141 V HA 0.247 4.382 4.120 0.026 0.000 0.297 141 V C -0.088 176.030 176.094 0.041 0.000 1.035 141 V CA -0.980 61.360 62.300 0.068 0.000 0.867 141 V CB 1.626 33.465 31.823 0.026 0.000 1.004 141 V HN 0.979 nan 8.190 nan 0.000 0.426 142 A N 3.782 126.618 122.820 0.027 0.000 2.565 142 A HA 0.368 4.704 4.320 0.026 0.000 0.237 142 A C 0.717 178.305 177.584 0.007 0.000 1.053 142 A CA 0.621 52.668 52.037 0.015 0.000 0.755 142 A CB -0.024 18.982 19.000 0.011 0.000 0.980 142 A HN 0.756 nan 8.150 nan 0.000 0.506 143 T N 1.947 116.505 114.554 0.006 0.000 2.898 143 T HA 0.496 4.861 4.350 0.026 0.000 0.301 143 T C 0.578 175.281 174.700 0.006 0.000 1.049 143 T CA 0.192 62.295 62.100 0.004 0.000 1.095 143 T CB 0.249 69.121 68.868 0.006 0.000 0.976 143 T HN 0.833 nan 8.240 nan 0.000 0.539 144 R N 1.246 121.751 120.500 0.009 0.000 2.987 144 R HA 0.545 4.900 4.340 0.026 0.000 0.248 144 R C 1.241 177.551 176.300 0.016 0.000 1.264 144 R CA -1.162 54.944 56.100 0.010 0.000 1.026 144 R CB 0.676 30.980 30.300 0.008 0.000 1.286 144 R HN 0.420 nan 8.270 nan 0.000 0.483 145 K N 0.593 121.000 120.400 0.013 0.000 2.044 145 K HA -0.182 4.154 4.320 0.026 0.000 0.210 145 K C 1.376 177.987 176.600 0.019 0.000 1.049 145 K CA 2.367 58.660 56.287 0.011 0.000 0.927 145 K CB -0.301 32.201 32.500 0.004 0.000 0.713 145 K HN 0.665 nan 8.250 nan 0.000 0.443 146 S N -0.048 115.674 115.700 0.036 0.000 2.595 146 S HA -0.077 4.409 4.470 0.026 0.000 0.235 146 S C 1.678 176.364 174.600 0.142 0.000 0.974 146 S CA 0.999 59.244 58.200 0.075 0.000 0.942 146 S CB -0.203 63.057 63.200 0.100 0.000 0.766 146 S HN 0.464 nan 8.310 nan 0.000 0.536 147 S N 0.861 116.619 115.700 0.098 0.000 2.503 147 S HA 0.277 4.763 4.470 0.026 0.000 0.217 147 S C 1.179 175.836 174.600 0.096 0.000 0.999 147 S CA -0.315 57.955 58.200 0.116 0.000 0.914 147 S CB -0.555 62.680 63.200 0.059 0.000 0.782 147 S HN 0.530 nan 8.310 nan 0.000 0.520 148 L N 1.737 122.989 121.223 0.048 0.000 2.688 148 L HA 0.377 4.733 4.340 0.026 0.000 0.234 148 L C 0.522 177.385 176.870 -0.012 0.000 1.192 148 L CA -0.276 54.580 54.840 0.025 0.000 0.984 148 L CB -0.311 41.755 42.059 0.013 0.000 1.232 148 L HN 0.418 nan 8.230 nan 0.000 0.465 149 K N -1.891 118.474 120.400 -0.058 0.000 2.395 149 K HA 0.555 4.890 4.320 0.026 0.000 0.245 149 K C -0.354 176.100 176.600 -0.243 0.000 1.017 149 K CA -0.747 55.435 56.287 -0.175 0.000 0.852 149 K CB 1.741 34.075 32.500 -0.276 0.000 1.311 149 K HN -0.238 nan 8.250 nan 0.000 0.452 150 T N -0.291 114.079 114.554 -0.308 0.000 2.902 150 T HA 0.421 4.786 4.350 0.026 0.000 0.280 150 T C -1.338 173.107 174.700 -0.425 0.000 0.992 150 T CA -0.241 61.653 62.100 -0.343 0.000 1.015 150 T CB 0.256 68.879 68.868 -0.408 0.000 1.044 150 T HN 0.431 nan 8.240 nan 0.000 0.520 151 Y N 1.252 121.434 120.300 -0.196 0.000 2.576 151 Y HA 0.487 5.051 4.550 0.024 0.000 0.346 151 Y C 0.682 176.514 175.900 -0.114 0.000 1.018 151 Y CA -1.116 56.911 58.100 -0.120 0.000 1.050 151 Y CB 1.909 40.318 38.460 -0.084 0.000 1.280 151 Y HN 0.598 nan 8.280 nan 0.000 0.474 152 N N 0.839 119.604 118.700 0.109 0.000 2.485 152 N HA 0.327 5.082 4.740 0.026 0.000 0.280 152 N C 0.702 176.244 175.510 0.054 0.000 1.205 152 N CA -0.436 52.641 53.050 0.045 0.000 0.959 152 N CB 1.682 40.182 38.487 0.021 0.000 1.206 152 N HN 0.631 nan 8.380 nan 0.000 0.545 153 I N 1.078 121.667 120.570 0.031 0.000 2.264 153 I HA -0.308 3.877 4.170 0.026 0.000 0.248 153 I C 1.791 177.922 176.117 0.023 0.000 1.111 153 I CA 1.164 62.479 61.300 0.025 0.000 1.382 153 I CB -0.322 37.691 38.000 0.021 0.000 1.060 153 I HN 0.568 nan 8.210 nan 0.000 0.418 154 N N 0.770 119.486 118.700 0.025 0.000 2.573 154 N HA -0.186 4.570 4.740 0.026 0.000 0.187 154 N C 0.788 176.315 175.510 0.028 0.000 1.107 154 N CA 0.981 54.044 53.050 0.023 0.000 0.918 154 N CB -0.595 37.904 38.487 0.020 0.000 0.966 154 N HN 0.472 nan 8.380 nan 0.000 0.448 155 E N -0.263 119.963 120.200 0.043 0.000 2.569 155 E HA 0.242 4.607 4.350 0.026 0.000 0.205 155 E C 1.076 177.653 176.600 -0.039 0.000 1.006 155 E CA -0.285 56.142 56.400 0.047 0.000 0.985 155 E CB 0.215 30.021 29.700 0.177 0.000 1.060 155 E HN 0.196 nan 8.360 nan 0.000 0.460 156 L N 0.779 121.979 121.223 -0.038 0.000 1.990 156 L HA -0.271 4.084 4.340 0.026 0.000 0.213 156 L C 1.289 178.098 176.870 -0.103 0.000 1.072 156 L CA 1.786 56.583 54.840 -0.071 0.000 0.755 156 L CB -0.294 41.752 42.059 -0.022 0.000 0.889 156 L HN 0.276 nan 8.230 nan 0.000 0.432 157 N N -0.862 117.797 118.700 -0.068 0.000 2.571 157 N HA -0.123 4.632 4.740 0.026 0.000 0.189 157 N C 1.279 176.732 175.510 -0.094 0.000 1.154 157 N CA 0.391 53.400 53.050 -0.068 0.000 0.907 157 N CB 0.079 38.543 38.487 -0.037 0.000 0.977 157 N HN 0.365 nan 8.380 nan 0.000 0.449 158 E N 0.199 120.325 120.200 -0.124 0.000 2.452 158 E HA 0.131 4.497 4.350 0.026 0.000 0.197 158 E C -0.133 176.325 176.600 -0.237 0.000 1.022 158 E CA -0.128 56.200 56.400 -0.120 0.000 0.890 158 E CB 0.403 30.080 29.700 -0.037 0.000 0.918 158 E HN 0.384 nan 8.360 nan 0.000 0.496 159 I N 4.191 124.516 120.570 -0.409 0.000 2.517 159 I HA 0.051 4.237 4.170 0.026 0.000 0.285 159 I C -1.961 173.993 176.117 -0.273 0.000 1.106 159 I CA -1.718 59.248 61.300 -0.558 0.000 1.402 159 I CB 0.154 37.782 38.000 -0.619 0.000 1.399 159 I HN -0.150 nan 8.210 nan 0.000 0.535 160 P HA 0.190 nan 4.420 nan 0.000 0.271 160 P C -1.064 176.148 177.300 -0.146 0.000 1.216 160 P CA -0.299 62.728 63.100 -0.122 0.000 0.776 160 P CB 0.725 32.395 31.700 -0.051 0.000 0.881 161 K N 3.384 123.662 120.400 -0.203 0.000 2.203 161 K HA 0.366 4.702 4.320 0.026 0.000 0.251 161 K C -1.789 174.666 176.600 -0.242 0.000 0.944 161 K CA -1.762 54.350 56.287 -0.293 0.000 0.829 161 K CB 1.601 33.733 32.500 -0.613 0.000 1.125 161 K HN 0.298 nan 8.250 nan 0.000 0.430 162 P HA 0.006 nan 4.420 nan 0.000 0.256 162 P C -1.323 176.027 177.300 0.083 0.000 1.384 162 P CA 0.318 63.407 63.100 -0.018 0.000 0.879 162 P CB -0.113 31.596 31.700 0.015 0.000 1.403 163 Y N -1.127 119.170 120.300 -0.004 0.000 2.689 163 Y HA 0.754 5.321 4.550 0.028 0.000 0.333 163 Y C -0.913 175.032 175.900 0.075 0.000 1.190 163 Y CA -1.677 56.470 58.100 0.079 0.000 1.063 163 Y CB 1.185 39.662 38.460 0.028 0.000 1.294 163 Y HN -0.161 nan 8.280 nan 0.000 0.466 164 K N -0.517 120.078 120.400 0.324 0.000 2.575 164 K HA 0.624 4.960 4.320 0.026 0.000 0.279 164 K C -0.179 176.562 176.600 0.235 0.000 0.969 164 K CA -0.915 55.487 56.287 0.192 0.000 0.868 164 K CB 1.594 34.129 32.500 0.058 0.000 1.457 164 K HN 1.802 nan 8.250 nan 0.000 0.426 165 G N 0.792 109.679 108.800 0.146 0.000 2.372 165 G HA2 -0.189 3.787 3.960 0.026 0.000 0.297 165 G HA3 -0.189 3.787 3.960 0.026 0.000 0.297 165 G C -0.178 174.762 174.900 0.067 0.000 1.005 165 G CA 0.100 45.245 45.100 0.076 0.000 1.173 165 G HN 0.418 nan 8.290 nan 0.000 0.511 166 V N 0.461 120.421 119.914 0.077 0.000 2.555 166 V HA 0.427 4.563 4.120 0.026 0.000 0.286 166 V C 0.714 176.742 176.094 -0.109 0.000 1.044 166 V CA 0.309 62.603 62.300 -0.010 0.000 1.026 166 V CB 1.306 33.063 31.823 -0.109 0.000 0.981 166 V HN 0.567 nan 8.190 nan 0.000 0.480 167 K N 3.219 123.523 120.400 -0.160 0.000 2.328 167 K HA 0.831 5.167 4.320 0.026 0.000 0.246 167 K C -1.296 175.201 176.600 -0.172 0.000 0.955 167 K CA -0.732 55.401 56.287 -0.258 0.000 0.817 167 K CB 2.698 34.814 32.500 -0.641 0.000 1.208 167 K HN 0.410 nan 8.250 nan 0.000 0.432 168 V N 3.471 123.340 119.914 -0.075 0.000 2.841 168 V HA 0.726 4.862 4.120 0.026 0.000 0.310 168 V C -1.847 174.315 176.094 0.114 0.000 1.090 168 V CA -0.602 61.548 62.300 -0.249 0.000 0.930 168 V CB 1.224 32.706 31.823 -0.567 0.000 1.014 168 V HN 0.700 nan 8.190 nan 0.000 0.425 169 F N 4.974 124.897 119.950 -0.045 0.000 2.640 169 F HA 0.829 5.373 4.527 0.029 0.000 0.324 169 F C -1.539 174.154 175.800 -0.179 0.000 1.077 169 F CA -1.517 56.439 58.000 -0.074 0.000 0.965 169 F CB 1.885 40.815 39.000 -0.116 0.000 1.351 169 F HN 0.526 nan 8.300 nan 0.000 0.487 170 L N 2.558 123.860 121.223 0.132 0.000 2.404 170 L HA 0.568 4.923 4.340 0.026 0.000 0.272 170 L C -1.655 175.181 176.870 -0.057 0.000 0.980 170 L CA -0.328 54.485 54.840 -0.044 0.000 0.836 170 L CB 1.623 43.554 42.059 -0.213 0.000 1.238 170 L HN 0.951 nan 8.230 nan 0.000 0.408 171 Q N 2.488 122.286 119.800 -0.003 0.000 2.462 171 Q HA 0.374 4.729 4.340 0.026 0.000 0.285 171 Q C -1.538 174.410 176.000 -0.086 0.000 1.035 171 Q CA -0.543 55.189 55.803 -0.117 0.000 0.799 171 Q CB 2.428 31.096 28.738 -0.118 0.000 1.452 171 Q HN 0.567 nan 8.270 nan 0.000 0.404 172 D N 1.711 122.014 120.400 -0.162 0.000 2.372 172 D HA 0.021 4.677 4.640 0.026 0.000 0.243 172 D C 0.449 176.682 176.300 -0.112 0.000 1.121 172 D CA 0.035 54.013 54.000 -0.037 0.000 0.898 172 D CB 1.151 41.839 40.800 -0.187 0.000 1.202 172 D HN 0.547 nan 8.370 nan 0.000 0.428 173 K N 2.852 123.276 120.400 0.039 0.000 2.057 173 K HA -0.127 4.208 4.320 0.026 0.000 0.207 173 K C 2.185 178.594 176.600 -0.318 0.000 1.049 173 K CA 1.048 57.308 56.287 -0.044 0.000 0.931 173 K CB -0.119 32.434 32.500 0.088 0.000 0.714 173 K HN 0.700 nan 8.250 nan 0.000 0.440 174 W N 0.757 121.731 121.300 -0.543 0.000 2.374 174 W HA -0.133 4.542 4.660 0.025 0.000 0.288 174 W C 1.241 177.570 176.519 -0.316 0.000 1.218 174 W CA 0.493 57.292 57.345 -0.910 0.000 1.245 174 W CB -0.775 28.297 29.460 -0.647 0.000 1.126 174 W HN -0.144 nan 8.180 nan 0.000 0.545 175 V N 3.242 122.560 119.914 -0.993 0.000 2.427 175 V HA -0.286 3.849 4.120 0.026 0.000 0.248 175 V C 2.417 178.253 176.094 -0.430 0.000 1.051 175 V CA 2.358 64.084 62.300 -0.957 0.000 1.048 175 V CB -0.683 30.516 31.823 -1.040 0.000 0.666 175 V HN 0.363 nan 8.190 nan 0.000 0.456 176 I N -1.447 118.941 120.570 -0.302 0.000 3.883 176 I HA 0.479 4.664 4.170 0.026 0.000 0.326 176 I C 1.055 177.146 176.117 -0.042 0.000 1.283 176 I CA -0.158 61.020 61.300 -0.205 0.000 1.161 176 I CB -0.288 37.655 38.000 -0.094 0.000 1.012 176 I HN 0.063 nan 8.210 nan 0.000 0.421 177 A N 1.722 124.564 122.820 0.038 0.000 2.462 177 A HA 0.607 4.942 4.320 0.026 0.000 0.243 177 A C 0.660 178.422 177.584 0.296 0.000 1.076 177 A CA 0.414 52.593 52.037 0.236 0.000 0.773 177 A CB -0.106 19.122 19.000 0.380 0.000 1.010 177 A HN 0.506 nan 8.150 nan 0.000 0.493 178 G N -0.319 108.661 108.800 0.299 0.000 2.795 178 G HA2 0.493 4.468 3.960 0.026 0.000 0.267 178 G HA3 0.493 4.468 3.960 0.026 0.000 0.267 178 G C -0.106 174.944 174.900 0.251 0.000 1.362 178 G CA 0.297 45.489 45.100 0.154 0.000 1.048 178 G HN 0.713 nan 8.290 nan 0.000 0.547 179 D N -1.547 118.876 120.400 0.038 0.000 2.431 179 D HA 0.136 4.791 4.640 0.026 0.000 0.213 179 D C 0.400 176.822 176.300 0.203 0.000 1.130 179 D CA -0.044 53.886 54.000 -0.117 0.000 0.834 179 D CB 0.126 40.702 40.800 -0.373 0.000 0.985 179 D HN 0.180 nan 8.370 nan 0.000 0.504 180 L N 0.779 122.196 121.223 0.323 0.000 2.346 180 L HA 0.693 5.049 4.340 0.026 0.000 0.274 180 L C 0.312 177.430 176.870 0.413 0.000 1.007 180 L CA -1.587 53.460 54.840 0.346 0.000 0.818 180 L CB 1.981 44.177 42.059 0.229 0.000 1.284 180 L HN -0.106 nan 8.230 nan 0.000 0.424 181 A N 1.403 124.484 122.820 0.435 0.000 2.520 181 A HA 0.331 4.667 4.320 0.026 0.000 0.235 181 A C 1.186 178.899 177.584 0.214 0.000 1.065 181 A CA 0.548 52.802 52.037 0.362 0.000 0.764 181 A CB 0.256 19.544 19.000 0.479 0.000 1.002 181 A HN 0.994 nan 8.150 nan 0.000 0.502 182 G N 0.139 109.019 108.800 0.133 0.000 2.683 182 G HA2 0.359 4.335 3.960 0.026 0.000 0.213 182 G HA3 0.359 4.335 3.960 0.026 0.000 0.213 182 G C 0.522 175.478 174.900 0.094 0.000 1.142 182 G CA 1.032 46.190 45.100 0.095 0.000 0.793 182 G HN 1.670 nan 8.290 nan 0.000 0.534 183 S N -2.523 113.246 115.700 0.114 0.000 2.565 183 S HA 0.645 5.131 4.470 0.026 0.000 0.269 183 S C 0.541 175.213 174.600 0.120 0.000 1.153 183 S CA 0.121 58.376 58.200 0.092 0.000 0.835 183 S CB 1.357 64.589 63.200 0.053 0.000 1.122 183 S HN 0.322 nan 8.310 nan 0.000 0.462 184 G N 1.746 110.600 108.800 0.090 0.000 2.695 184 G HA2 0.063 4.039 3.960 0.026 0.000 0.219 184 G HA3 0.063 4.039 3.960 0.026 0.000 0.219 184 G C 1.079 176.010 174.900 0.052 0.000 1.295 184 G CA 0.570 45.727 45.100 0.096 0.000 0.882 184 G HN 0.846 nan 8.290 nan 0.000 0.570 185 N N 1.240 119.956 118.700 0.026 0.000 2.364 185 N HA -0.091 4.664 4.740 0.026 0.000 0.183 185 N C 1.550 177.042 175.510 -0.030 0.000 1.022 185 N CA 2.033 55.084 53.050 0.000 0.000 0.883 185 N CB -0.971 37.518 38.487 0.003 0.000 0.965 185 N HN 0.372 nan 8.380 nan 0.000 0.438 186 T N -3.603 110.931 114.554 -0.034 0.000 3.186 186 T HA 0.099 4.464 4.350 0.026 0.000 0.257 186 T C 0.231 174.845 174.700 -0.143 0.000 1.029 186 T CA 0.031 62.089 62.100 -0.070 0.000 0.916 186 T CB -1.354 67.493 68.868 -0.035 0.000 1.041 186 T HN 0.376 nan 8.240 nan 0.000 0.562 187 T N 0.904 115.355 114.554 -0.172 0.000 2.910 187 T HA -0.246 4.120 4.350 0.026 0.000 0.459 187 T C -0.204 174.215 174.700 -0.468 0.000 0.777 187 T CA 0.379 62.230 62.100 -0.415 0.000 2.387 187 T CB -2.247 66.163 68.868 -0.763 0.000 1.610 187 T HN 0.683 nan 8.240 nan 0.000 0.515 188 N N 0.884 119.515 118.700 -0.114 0.000 2.466 188 N HA 0.520 5.275 4.740 0.026 0.000 0.294 188 N C 0.484 175.986 175.510 -0.013 0.000 1.129 188 N CA -0.980 52.025 53.050 -0.076 0.000 0.931 188 N CB 1.170 39.639 38.487 -0.030 0.000 1.193 188 N HN 0.458 nan 8.380 nan 0.000 0.500 189 I N 0.719 121.142 120.570 -0.244 0.000 2.634 189 I HA 0.101 4.287 4.170 0.026 0.000 0.284 189 I C 1.221 177.140 176.117 -0.331 0.000 1.124 189 I CA -0.007 60.838 61.300 -0.758 0.000 1.417 189 I CB 0.625 38.111 38.000 -0.857 0.000 1.396 189 I HN 0.423 nan 8.210 nan 0.000 0.571 190 G N 3.776 112.425 108.800 -0.251 0.000 2.371 190 G HA2 0.475 4.450 3.960 0.026 0.000 0.326 190 G HA3 0.475 4.450 3.960 0.026 0.000 0.326 190 G C -0.183 174.794 174.900 0.128 0.000 1.127 190 G CA -0.450 44.678 45.100 0.048 0.000 0.885 190 G HN 0.694 nan 8.290 nan 0.000 0.477 191 S N 1.710 117.536 115.700 0.209 0.000 2.661 191 S HA 0.539 5.024 4.470 0.026 0.000 0.265 191 S C 0.862 175.599 174.600 0.227 0.000 1.225 191 S CA -0.692 57.672 58.200 0.273 0.000 0.986 191 S CB 0.548 64.052 63.200 0.507 0.000 1.008 191 S HN 0.982 nan 8.310 nan 0.000 0.565 192 I N -0.911 119.732 120.570 0.123 0.000 2.993 192 I HA 0.212 4.397 4.170 0.026 0.000 0.286 192 I C 0.455 176.678 176.117 0.177 0.000 1.215 192 I CA -0.293 61.021 61.300 0.023 0.000 1.393 192 I CB 0.203 38.071 38.000 -0.220 0.000 1.371 192 I HN 0.804 nan 8.210 nan 0.000 0.602 193 H N 4.501 123.582 119.070 0.018 0.000 2.690 193 H HA 0.700 5.272 4.556 0.027 0.000 0.280 193 H C -0.804 174.516 175.328 -0.015 0.000 1.138 193 H CA -0.444 55.632 56.048 0.047 0.000 1.241 193 H CB 0.601 30.375 29.762 0.018 0.000 1.394 193 H HN 0.913 nan 8.280 nan 0.000 0.489 194 A N 4.676 127.469 122.820 -0.044 0.000 2.515 194 A HA 0.311 4.646 4.320 0.026 0.000 0.299 194 A C -1.186 176.392 177.584 -0.009 0.000 1.179 194 A CA -0.835 51.106 52.037 -0.161 0.000 0.656 194 A CB 1.172 20.064 19.000 -0.180 0.000 1.306 194 A HN 0.751 nan 8.150 nan 0.000 0.459 195 H N -0.554 118.559 119.070 0.072 0.000 2.603 195 H HA 0.166 4.738 4.556 0.027 0.000 0.370 195 H C 0.770 176.289 175.328 0.319 0.000 1.225 195 H CA 0.873 57.013 56.048 0.153 0.000 1.410 195 H CB 0.556 30.362 29.762 0.074 0.000 1.495 195 H HN 0.779 nan 8.280 nan 0.000 0.602 196 Y N 2.688 123.180 120.300 0.320 0.000 2.151 196 Y HA -0.346 4.218 4.550 0.024 0.000 0.284 196 Y C 2.430 178.468 175.900 0.229 0.000 1.166 196 Y CA 2.378 60.654 58.100 0.292 0.000 1.163 196 Y CB -0.029 38.544 38.460 0.189 0.000 0.974 196 Y HN 0.647 nan 8.280 nan 0.000 0.511 197 K N -0.467 119.985 120.400 0.088 0.000 2.152 197 K HA -0.200 4.135 4.320 0.026 0.000 0.206 197 K C 1.517 178.019 176.600 -0.164 0.000 1.048 197 K CA 1.977 58.205 56.287 -0.099 0.000 0.933 197 K CB -0.491 32.010 32.500 0.003 0.000 0.721 197 K HN 0.280 nan 8.250 nan 0.000 0.447 198 D N 0.468 120.804 120.400 -0.106 0.000 2.178 198 D HA -0.129 4.527 4.640 0.026 0.000 0.201 198 D C 1.747 177.784 176.300 -0.437 0.000 0.980 198 D CA 1.113 54.963 54.000 -0.251 0.000 0.842 198 D CB -0.241 40.404 40.800 -0.259 0.000 0.948 198 D HN 0.263 nan 8.370 nan 0.000 0.472 199 F N 0.801 120.480 119.950 -0.452 0.000 2.163 199 F HA -0.111 4.433 4.527 0.029 0.000 0.297 199 F C 2.574 177.900 175.800 -0.791 0.000 1.094 199 F CA 0.402 57.948 58.000 -0.757 0.000 1.290 199 F CB -0.724 37.512 39.000 -1.274 0.000 1.017 199 F HN -0.190 nan 8.300 nan 0.000 0.483 200 V N 0.087 119.673 119.914 -0.547 0.000 2.295 200 V HA -0.268 3.868 4.120 0.026 0.000 0.246 200 V C 1.987 177.891 176.094 -0.316 0.000 1.049 200 V CA 2.048 64.088 62.300 -0.434 0.000 1.024 200 V CB -0.606 30.957 31.823 -0.433 0.000 0.648 200 V HN 0.333 nan 8.190 nan 0.000 0.447 201 E N -0.078 119.951 120.200 -0.285 0.000 2.358 201 E HA 0.127 4.493 4.350 0.026 0.000 0.195 201 E C 1.473 177.928 176.600 -0.242 0.000 1.010 201 E CA 0.588 56.853 56.400 -0.225 0.000 0.856 201 E CB -0.028 29.563 29.700 -0.182 0.000 0.795 201 E HN 0.672 nan 8.360 nan 0.000 0.504 202 G N 2.373 110.988 108.800 -0.309 0.000 2.248 202 G HA2 -0.216 3.759 3.960 0.026 0.000 0.252 202 G HA3 -0.216 3.759 3.960 0.026 0.000 0.252 202 G C -0.127 174.596 174.900 -0.294 0.000 1.085 202 G CA -0.214 44.685 45.100 -0.334 0.000 0.845 202 G HN -0.010 nan 8.290 nan 0.000 0.494 203 K N 1.041 121.263 120.400 -0.296 0.000 2.758 203 K HA 0.395 4.731 4.320 0.026 0.000 0.250 203 K C 1.294 177.743 176.600 -0.252 0.000 1.268 203 K CA 0.332 56.478 56.287 -0.235 0.000 1.228 203 K CB 0.387 32.765 32.500 -0.203 0.000 1.715 203 K HN 0.495 nan 8.250 nan 0.000 0.334 204 G N 0.439 109.099 108.800 -0.232 0.000 2.510 204 G HA2 0.333 4.309 3.960 0.026 0.000 0.280 204 G HA3 0.333 4.309 3.960 0.026 0.000 0.280 204 G C 0.895 175.707 174.900 -0.146 0.000 1.386 204 G CA -0.571 44.411 45.100 -0.196 0.000 1.047 204 G HN 0.403 nan 8.290 nan 0.000 0.527 205 I N -3.888 116.571 120.570 -0.186 0.000 4.035 205 I HA 0.468 4.653 4.170 0.026 0.000 0.321 205 I C -0.144 175.807 176.117 -0.276 0.000 1.289 205 I CA -0.381 60.751 61.300 -0.280 0.000 1.236 205 I CB 0.089 37.833 38.000 -0.428 0.000 1.076 205 I HN 0.054 nan 8.210 nan 0.000 0.418 206 F N 2.287 122.305 119.950 0.113 0.000 2.375 206 F HA 0.320 4.861 4.527 0.024 0.000 0.333 206 F C 1.337 177.305 175.800 0.279 0.000 1.104 206 F CA -0.241 57.880 58.000 0.202 0.000 1.149 206 F CB 0.420 39.620 39.000 0.334 0.000 1.190 206 F HN -0.072 nan 8.300 nan 0.000 0.533 207 D N -0.120 120.524 120.400 0.406 0.000 2.305 207 D HA 0.008 4.663 4.640 0.026 0.000 0.206 207 D C 0.466 176.908 176.300 0.238 0.000 0.974 207 D CA 0.846 55.020 54.000 0.289 0.000 0.871 207 D CB 0.308 41.223 40.800 0.191 0.000 0.947 207 D HN 0.441 nan 8.370 nan 0.000 0.516 208 S N -1.539 114.212 115.700 0.085 0.000 2.625 208 S HA 0.261 4.747 4.470 0.026 0.000 0.271 208 S C 0.544 174.665 174.600 -0.799 0.000 1.161 208 S CA -0.823 57.135 58.200 -0.404 0.000 0.820 208 S CB 2.362 65.445 63.200 -0.195 0.000 1.137 208 S HN -0.099 nan 8.310 nan 0.000 0.470 209 E N 0.214 119.614 120.200 -1.334 0.000 2.208 209 E HA -0.140 4.226 4.350 0.026 0.000 0.193 209 E C 0.632 177.083 176.600 -0.249 0.000 0.988 209 E CA 1.314 57.123 56.400 -0.986 0.000 0.828 209 E CB -0.150 28.894 29.700 -1.093 0.000 0.763 209 E HN 0.646 nan 8.360 nan 0.000 0.478 210 D N 0.673 120.948 120.400 -0.209 0.000 2.117 210 D HA -0.187 4.468 4.640 0.026 0.000 0.197 210 D C 1.705 177.991 176.300 -0.024 0.000 0.987 210 D CA 0.935 54.899 54.000 -0.060 0.000 0.829 210 D CB -0.124 40.658 40.800 -0.031 0.000 0.961 210 D HN 0.357 nan 8.370 nan 0.000 0.460 211 E N -0.364 119.829 120.200 -0.011 0.000 2.072 211 E HA -0.159 4.207 4.350 0.026 0.000 0.191 211 E C 2.031 178.500 176.600 -0.218 0.000 0.985 211 E CA 0.335 56.770 56.400 0.058 0.000 0.801 211 E CB -0.114 29.728 29.700 0.237 0.000 0.750 211 E HN 0.189 nan 8.360 nan 0.000 0.452 212 F N 1.456 121.061 119.950 -0.575 0.000 2.069 212 F HA -0.224 4.317 4.527 0.023 0.000 0.298 212 F C 1.855 177.438 175.800 -0.362 0.000 1.113 212 F CA 1.551 58.928 58.000 -1.038 0.000 1.214 212 F CB -0.496 38.197 39.000 -0.512 0.000 0.978 212 F HN -0.023 nan 8.300 nan 0.000 0.474 213 L N 0.171 121.106 121.223 -0.480 0.000 2.046 213 L HA -0.217 4.138 4.340 0.026 0.000 0.208 213 L C 2.274 179.012 176.870 -0.221 0.000 1.077 213 L CA 1.895 56.491 54.840 -0.407 0.000 0.747 213 L CB -0.890 41.121 42.059 -0.080 0.000 0.896 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 D N -1.023 119.314 120.400 -0.105 0.000 2.144 214 D HA -0.260 4.395 4.640 0.026 0.000 0.200 214 D C 2.046 178.322 176.300 -0.039 0.000 0.978 214 D CA 1.059 55.073 54.000 0.023 0.000 0.833 214 D CB -0.035 40.873 40.800 0.180 0.000 0.961 214 D HN 0.281 nan 8.370 nan 0.000 0.470 215 Y N -0.641 119.397 120.300 -0.437 0.000 2.114 215 Y HA -0.164 4.401 4.550 0.024 0.000 0.284 215 Y C 1.722 177.322 175.900 -0.499 0.000 1.143 215 Y CA 1.857 59.550 58.100 -0.679 0.000 1.135 215 Y CB -0.545 37.395 38.460 -0.867 0.000 0.980 215 Y HN 0.074 nan 8.280 nan 0.000 0.499 216 W N 0.059 121.270 121.300 -0.150 0.000 2.584 216 W HA 0.035 4.716 4.660 0.034 0.000 0.264 216 W C 2.391 178.785 176.519 -0.208 0.000 1.264 216 W CA 0.713 57.911 57.345 -0.245 0.000 1.306 216 W CB -0.112 29.105 29.460 -0.406 0.000 1.110 216 W HN -0.137 nan 8.180 nan 0.000 0.606 217 R N 0.060 120.548 120.500 -0.019 0.000 2.189 217 R HA -0.029 4.326 4.340 0.026 0.000 0.218 217 R C 1.031 177.334 176.300 0.005 0.000 1.074 217 R CA 0.868 56.966 56.100 -0.004 0.000 0.991 217 R CB -0.194 30.096 30.300 -0.017 0.000 0.883 217 R HN 0.163 nan 8.270 nan 0.000 0.457 218 N N -0.710 117.971 118.700 -0.032 0.000 2.200 218 N HA -0.039 4.716 4.740 0.026 0.000 0.224 218 N C -0.981 174.332 175.510 -0.328 0.000 1.179 218 N CA -0.086 52.916 53.050 -0.079 0.000 0.877 218 N CB 0.694 39.210 38.487 0.048 0.000 1.072 218 N HN 0.106 nan 8.380 nan 0.000 0.519 219 Y N 2.894 122.875 120.300 -0.532 0.000 2.436 219 Y HA 0.036 4.602 4.550 0.026 0.000 0.336 219 Y C 0.493 176.075 175.900 -0.530 0.000 1.049 219 Y CA -0.110 57.495 58.100 -0.825 0.000 1.294 219 Y CB 0.424 38.311 38.460 -0.954 0.000 1.179 219 Y HN -0.083 nan 8.280 nan 0.000 0.520 220 E N 5.548 125.271 120.200 -0.795 0.000 2.373 220 E HA 0.094 4.459 4.350 0.026 0.000 0.263 220 E C 0.764 177.177 176.600 -0.311 0.000 1.073 220 E CA -0.170 55.965 56.400 -0.442 0.000 0.894 220 E CB 0.874 30.311 29.700 -0.437 0.000 1.008 220 E HN 0.828 nan 8.360 nan 0.000 0.420 221 R N 0.153 120.637 120.500 -0.027 0.000 2.115 221 R HA -0.049 4.307 4.340 0.026 0.000 0.230 221 R C 1.165 177.497 176.300 0.053 0.000 1.111 221 R CA 1.345 57.528 56.100 0.139 0.000 0.976 221 R CB -0.056 30.311 30.300 0.110 0.000 0.870 221 R HN 0.628 nan 8.270 nan 0.000 0.445 222 T N -4.488 110.032 114.554 -0.057 0.000 2.930 222 T HA 0.270 4.636 4.350 0.026 0.000 0.290 222 T C 0.825 175.457 174.700 -0.114 0.000 1.052 222 T CA -0.869 61.202 62.100 -0.049 0.000 1.017 222 T CB 2.023 70.871 68.868 -0.033 0.000 1.137 222 T HN -0.214 nan 8.240 nan 0.000 0.511 223 S N -0.038 115.618 115.700 -0.073 0.000 2.399 223 S HA -0.143 4.343 4.470 0.026 0.000 0.231 223 S C 1.972 176.516 174.600 -0.093 0.000 1.022 223 S CA 1.212 59.361 58.200 -0.084 0.000 0.983 223 S CB -0.491 62.687 63.200 -0.036 0.000 0.803 223 S HN 0.796 nan 8.310 nan 0.000 0.480 224 Q N 0.717 120.473 119.800 -0.074 0.000 2.124 224 Q HA -0.103 4.252 4.340 0.026 0.000 0.202 224 Q C 1.879 177.823 176.000 -0.094 0.000 0.977 224 Q CA 1.317 57.080 55.803 -0.067 0.000 0.850 224 Q CB -0.199 28.510 28.738 -0.048 0.000 0.901 224 Q HN 0.527 nan 8.270 nan 0.000 0.429 225 L N -0.409 120.737 121.223 -0.127 0.000 2.249 225 L HA 0.037 4.392 4.340 0.026 0.000 0.207 225 L C 2.590 179.313 176.870 -0.244 0.000 1.090 225 L CA 0.395 55.137 54.840 -0.163 0.000 0.802 225 L CB -0.224 41.736 42.059 -0.165 0.000 0.947 225 L HN 0.042 nan 8.230 nan 0.000 0.453 226 R N 0.008 120.329 120.500 -0.299 0.000 2.189 226 R HA -0.047 4.308 4.340 0.026 0.000 0.218 226 R C 1.815 177.963 176.300 -0.253 0.000 1.074 226 R CA 0.484 56.345 56.100 -0.398 0.000 0.991 226 R CB -0.257 29.753 30.300 -0.483 0.000 0.883 226 R HN 0.333 nan 8.270 nan 0.000 0.457 227 N N 1.525 120.129 118.700 -0.160 0.000 2.149 227 N HA -0.173 4.583 4.740 0.026 0.000 0.188 227 N C 1.168 176.634 175.510 -0.073 0.000 1.019 227 N CA 1.586 54.581 53.050 -0.093 0.000 0.857 227 N CB -0.191 38.256 38.487 -0.066 0.000 0.997 227 N HN 0.394 nan 8.380 nan 0.000 0.426 228 D N -0.955 119.393 120.400 -0.087 0.000 2.340 228 D HA 0.020 4.676 4.640 0.026 0.000 0.217 228 D C 1.121 177.395 176.300 -0.044 0.000 1.081 228 D CA 0.300 54.272 54.000 -0.046 0.000 0.842 228 D CB 0.520 41.298 40.800 -0.036 0.000 0.934 228 D HN 0.207 nan 8.370 nan 0.000 0.511 229 K N -0.783 119.532 120.400 -0.141 0.000 2.804 229 K HA 0.170 4.506 4.320 0.026 0.000 0.248 229 K C -1.041 175.431 176.600 -0.213 0.000 1.516 229 K CA -0.211 55.931 56.287 -0.240 0.000 0.881 229 K CB 0.784 32.991 32.500 -0.489 0.000 1.964 229 K HN 0.062 nan 8.250 nan 0.000 0.358 230 Y N -0.881 119.173 120.300 -0.411 0.000 2.521 230 Y HA 0.489 5.055 4.550 0.025 0.000 0.328 230 Y C -0.696 175.020 175.900 -0.307 0.000 1.151 230 Y CA -1.027 56.892 58.100 -0.302 0.000 1.054 230 Y CB 0.845 39.126 38.460 -0.297 0.000 1.338 230 Y HN 0.166 nan 8.280 nan 0.000 0.453 231 N N 1.444 120.164 118.700 0.035 0.000 2.273 231 N HA 0.054 4.809 4.740 0.026 0.000 0.192 231 N C -0.850 174.810 175.510 0.250 0.000 1.132 231 N CA 0.459 53.529 53.050 0.033 0.000 0.887 231 N CB 0.459 38.956 38.487 0.017 0.000 1.048 231 N HN 0.875 nan 8.380 nan 0.000 0.490 232 N N -0.769 118.118 118.700 0.312 0.000 3.039 232 N HA 0.141 4.897 4.740 0.026 0.000 0.257 232 N C 0.331 176.032 175.510 0.319 0.000 1.497 232 N CA -0.694 52.531 53.050 0.292 0.000 0.861 232 N CB 0.645 39.220 38.487 0.147 0.000 1.479 232 N HN -0.254 nan 8.380 nan 0.000 0.547 233 I N 0.191 120.833 120.570 0.120 0.000 2.286 233 I HA -0.115 4.071 4.170 0.026 0.000 0.248 233 I C 1.635 177.847 176.117 0.158 0.000 1.115 233 I CA 1.587 62.936 61.300 0.083 0.000 1.392 233 I CB -0.471 37.420 38.000 -0.181 0.000 1.065 233 I HN 0.623 nan 8.210 nan 0.000 0.418 234 S N 0.265 116.025 115.700 0.099 0.000 2.359 234 S HA -0.218 4.268 4.470 0.026 0.000 0.224 234 S C 1.880 176.544 174.600 0.106 0.000 1.035 234 S CA 1.687 59.937 58.200 0.083 0.000 1.018 234 S CB -0.384 62.847 63.200 0.051 0.000 0.876 234 S HN 0.551 nan 8.310 nan 0.000 0.448 235 E N -0.369 119.911 120.200 0.133 0.000 2.110 235 E HA -0.184 4.181 4.350 0.026 0.000 0.193 235 E C 1.872 178.566 176.600 0.156 0.000 0.988 235 E CA 1.214 57.703 56.400 0.148 0.000 0.804 235 E CB -0.232 29.566 29.700 0.164 0.000 0.745 235 E HN 0.695 nan 8.360 nan 0.000 0.458 236 Y N 1.663 121.938 120.300 -0.042 0.000 2.200 236 Y HA -0.151 4.416 4.550 0.028 0.000 0.290 236 Y C 2.114 178.028 175.900 0.024 0.000 1.137 236 Y CA 1.508 59.413 58.100 -0.326 0.000 1.163 236 Y CB 0.012 38.139 38.460 -0.555 0.000 0.988 236 Y HN -0.196 nan 8.280 nan 0.000 0.518 237 R N 0.156 120.666 120.500 0.016 0.000 2.115 237 R HA -0.135 4.220 4.340 0.026 0.000 0.230 237 R C 1.782 178.083 176.300 0.002 0.000 1.111 237 R CA 1.297 57.376 56.100 -0.034 0.000 0.976 237 R CB -0.262 30.099 30.300 0.101 0.000 0.870 237 R HN 0.407 nan 8.270 nan 0.000 0.445 238 N N -0.138 118.593 118.700 0.051 0.000 2.216 238 N HA -0.182 4.573 4.740 0.026 0.000 0.183 238 N C 1.221 176.813 175.510 0.138 0.000 1.017 238 N CA 0.882 53.983 53.050 0.085 0.000 0.861 238 N CB -0.380 38.148 38.487 0.069 0.000 0.986 238 N HN 0.299 nan 8.380 nan 0.000 0.428 239 W N 2.109 123.357 121.300 -0.087 0.000 2.338 239 W HA -0.042 4.635 4.660 0.028 0.000 0.304 239 W C 1.745 178.178 176.519 -0.143 0.000 1.212 239 W CA 0.958 58.250 57.345 -0.088 0.000 1.264 239 W CB -0.185 29.224 29.460 -0.084 0.000 1.142 239 W HN -0.105 nan 8.180 nan 0.000 0.512 240 I N -0.235 120.243 120.570 -0.153 0.000 2.226 240 I HA -0.307 3.879 4.170 0.026 0.000 0.245 240 I C 2.217 178.215 176.117 -0.197 0.000 1.100 240 I CA 1.605 62.720 61.300 -0.308 0.000 1.374 240 I CB -1.846 35.955 38.000 -0.332 0.000 1.057 240 I HN 0.088 nan 8.210 nan 0.000 0.413 241 Y N 2.136 122.334 120.300 -0.170 0.000 2.165 241 Y HA -0.213 4.352 4.550 0.025 0.000 0.286 241 Y C 2.702 178.525 175.900 -0.129 0.000 1.155 241 Y CA 1.763 59.793 58.100 -0.117 0.000 1.164 241 Y CB -0.163 38.255 38.460 -0.069 0.000 0.978 241 Y HN 0.051 nan 8.280 nan 0.000 0.513 242 R N -0.623 119.868 120.500 -0.014 0.000 2.276 242 R HA 0.109 4.464 4.340 0.026 0.000 0.203 242 R C 0.950 177.121 176.300 -0.214 0.000 1.017 242 R CA 0.768 56.820 56.100 -0.081 0.000 1.010 242 R CB -0.092 30.194 30.300 -0.024 0.000 0.900 242 R HN 0.509 nan 8.270 nan 0.000 0.469 243 G N 1.316 109.926 108.800 -0.317 0.000 2.181 243 G HA2 -0.242 3.733 3.960 0.026 0.000 0.152 243 G HA3 -0.242 3.733 3.960 0.026 0.000 0.152 243 G C -0.250 174.341 174.900 -0.513 0.000 1.026 243 G CA -0.293 44.600 45.100 -0.346 0.000 0.699 243 G HN 0.299 nan 8.290 nan 0.000 0.497 244 R N -1.149 118.821 120.500 -0.884 0.000 3.261 244 R HA -0.187 4.168 4.340 0.026 0.000 0.257 244 R C 0.622 176.253 176.300 -1.114 0.000 1.014 244 R CA 1.808 56.900 56.100 -1.679 0.000 0.681 244 R CB -1.700 27.934 30.300 -1.111 0.000 1.155 244 R HN 1.120 nan 8.270 nan 0.000 0.424 245 K N 0.000 119.885 120.400 -0.859 0.000 2.780 245 K HA 0.000 4.335 4.320 0.026 0.000 0.191 245 K CA 0.000 56.173 56.287 -0.189 0.000 0.838 245 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543