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 1lpy_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKXKPXYDSX DAVRRAAXXN DATA SEQUENCE XXFQXGETRX AGFTNSXRXX QQKRWDEAAV NXAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TFRTGTWDAY K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.390 175.510 -0.201 0.000 1.280 2 N CA 0.000 52.911 53.050 -0.231 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 I N -0.162 120.380 120.570 -0.046 0.000 2.248 3 I HA -0.038 4.132 4.170 -0.000 0.000 0.248 3 I C 1.146 177.120 176.117 -0.239 0.000 1.107 3 I CA 1.505 62.710 61.300 -0.158 0.000 1.373 3 I CB -0.526 37.334 38.000 -0.234 0.000 1.055 3 I HN 0.582 nan 8.210 nan 0.000 0.418 4 F N 0.722 120.618 119.950 -0.091 0.000 2.113 4 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 4 F C 1.830 177.686 175.800 0.093 0.000 1.103 4 F CA 0.990 58.996 58.000 0.010 0.000 1.248 4 F CB -0.878 38.110 39.000 -0.020 0.000 0.999 4 F HN 0.041 nan 8.300 nan 0.000 0.475 8 R N 1.491 121.970 120.500 -0.035 0.000 2.090 8 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 8 R C 1.861 178.128 176.300 -0.054 0.000 1.110 8 R CA 1.806 57.830 56.100 -0.127 0.000 0.973 8 R CB -0.307 29.973 30.300 -0.033 0.000 0.869 8 R HN 0.362 nan 8.270 nan 0.000 0.440 9 I N 0.537 121.115 120.570 0.014 0.000 2.163 9 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 9 I C 1.385 177.548 176.117 0.078 0.000 1.081 9 I CA 1.588 62.928 61.300 0.066 0.000 1.353 9 I CB -0.319 37.782 38.000 0.168 0.000 1.054 9 I HN 0.184 nan 8.210 nan 0.000 0.407 10 D N 0.407 120.880 120.400 0.122 0.000 2.219 10 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 10 D C 2.013 178.351 176.300 0.063 0.000 0.970 10 D CA 1.045 55.113 54.000 0.113 0.000 0.851 10 D CB -0.064 40.836 40.800 0.167 0.000 0.943 10 D HN 0.329 nan 8.370 nan 0.000 0.488 11 E N -0.151 120.058 120.200 0.016 0.000 2.431 11 E HA 0.220 4.569 4.350 -0.000 0.000 0.200 11 E C 1.298 177.905 176.600 0.011 0.000 0.995 11 E CA 0.391 56.813 56.400 0.036 0.000 0.915 11 E CB 0.726 30.432 29.700 0.010 0.000 0.930 11 E HN 0.185 nan 8.360 nan 0.000 0.496 12 G N 1.557 110.334 108.800 -0.038 0.000 2.796 12 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.226 12 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.226 12 G C -0.843 174.012 174.900 -0.074 0.000 1.381 12 G CA -0.092 44.977 45.100 -0.052 0.000 0.867 12 G HN 0.200 nan 8.290 nan 0.000 0.552 13 L N 0.036 121.215 121.223 -0.073 0.000 2.441 13 L HA 0.833 5.172 4.340 -0.000 0.000 0.270 13 L C -0.233 176.600 176.870 -0.061 0.000 0.973 13 L CA -0.735 54.069 54.840 -0.061 0.000 0.842 13 L CB 1.561 43.584 42.059 -0.059 0.000 1.239 13 L HN 0.751 nan 8.230 nan 0.000 0.406 14 R N 5.734 126.216 120.500 -0.031 0.000 2.561 14 R HA 0.493 4.833 4.340 -0.000 0.000 0.297 14 R C -0.188 176.137 176.300 0.041 0.000 0.969 14 R CA -0.603 55.467 56.100 -0.051 0.000 0.879 14 R CB 1.939 32.126 30.300 -0.189 0.000 1.178 14 R HN 0.787 nan 8.270 nan 0.000 0.445 15 L N 0.557 121.797 121.223 0.027 0.000 2.640 15 L HA 0.272 4.611 4.340 -0.000 0.000 0.230 15 L C 0.561 177.472 176.870 0.068 0.000 1.123 15 L CA 0.214 55.082 54.840 0.047 0.000 0.900 15 L CB 0.115 42.189 42.059 0.025 0.000 1.146 15 L HN 0.195 nan 8.230 nan 0.000 0.484 16 K N 1.190 121.647 120.400 0.095 0.000 2.371 16 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 16 K C -0.582 176.151 176.600 0.222 0.000 0.934 16 K CA -0.864 55.493 56.287 0.117 0.000 0.798 16 K CB 2.396 34.949 32.500 0.089 0.000 1.204 16 K HN -0.119 nan 8.250 nan 0.000 0.427 17 I N 5.194 125.879 120.570 0.193 0.000 2.741 17 I HA -0.091 4.079 4.170 -0.000 0.000 0.288 17 I C 0.186 176.514 176.117 0.351 0.000 1.192 17 I CA 0.442 61.883 61.300 0.236 0.000 1.426 17 I CB -0.227 37.843 38.000 0.115 0.000 1.367 17 I HN 0.490 nan 8.210 nan 0.000 0.563 18 Y N 4.619 125.025 120.300 0.176 0.000 2.638 18 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 18 Y C -1.025 174.973 175.900 0.163 0.000 1.084 18 Y CA -1.548 56.645 58.100 0.156 0.000 1.068 18 Y CB 1.033 39.549 38.460 0.093 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.480 19 K N 2.633 123.066 120.400 0.054 0.000 2.183 19 K HA 0.181 4.501 4.320 -0.000 0.000 0.274 19 K C -0.912 175.618 176.600 -0.115 0.000 1.009 19 K CA -0.750 55.429 56.287 -0.181 0.000 0.888 19 K CB 1.009 33.387 32.500 -0.204 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.721 120.999 120.400 -0.204 0.000 2.398 20 D HA -0.065 4.575 4.640 -0.000 0.000 0.264 20 D C 1.025 177.290 176.300 -0.058 0.000 1.263 20 D CA -0.327 53.643 54.000 -0.050 0.000 1.037 20 D CB -0.078 40.702 40.800 -0.033 0.000 1.101 20 D HN 0.337 nan 8.370 nan 0.000 0.551 21 T N -1.615 112.928 114.554 -0.018 0.000 2.869 21 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 21 T C 0.861 175.477 174.700 -0.140 0.000 1.082 21 T CA 1.308 63.378 62.100 -0.050 0.000 1.123 21 T CB -0.247 68.610 68.868 -0.017 0.000 0.856 21 T HN 0.392 nan 8.240 nan 0.000 0.499 22 E N -0.739 119.299 120.200 -0.270 0.000 2.501 22 E HA 0.291 4.640 4.350 -0.000 0.000 0.201 22 E C 1.361 177.555 176.600 -0.677 0.000 1.016 22 E CA 0.387 56.496 56.400 -0.485 0.000 0.920 22 E CB 0.617 29.898 29.700 -0.697 0.000 1.023 22 E HN 0.497 nan 8.360 nan 0.000 0.474 23 G N 1.440 109.968 108.800 -0.452 0.000 2.157 23 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 23 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 23 G C -0.067 174.592 174.900 -0.401 0.000 0.979 23 G CA -0.010 44.852 45.100 -0.397 0.000 0.650 23 G HN 0.339 nan 8.290 nan 0.000 0.529 24 Y N -0.521 119.635 120.300 -0.240 0.000 2.334 24 Y HA 0.568 5.118 4.550 -0.001 0.000 0.328 24 Y C 0.944 176.650 175.900 -0.324 0.000 1.130 24 Y CA -1.510 56.419 58.100 -0.285 0.000 1.163 24 Y CB 0.809 39.182 38.460 -0.146 0.000 1.207 24 Y HN 0.146 nan 8.280 nan 0.000 0.471 25 Y N 1.749 122.080 120.300 0.051 0.000 2.620 25 Y HA 0.132 4.681 4.550 -0.001 0.000 0.330 25 Y C 0.485 176.299 175.900 -0.144 0.000 1.186 25 Y CA 0.416 58.471 58.100 -0.074 0.000 1.467 25 Y CB 0.451 38.897 38.460 -0.023 0.000 1.262 25 Y HN 0.535 nan 8.280 nan 0.000 0.550 26 T N 4.557 119.017 114.554 -0.158 0.000 2.843 26 T HA 0.677 5.027 4.350 -0.000 0.000 0.302 26 T C -1.277 173.362 174.700 -0.102 0.000 1.232 26 T CA -0.737 61.232 62.100 -0.219 0.000 1.009 26 T CB 2.115 70.645 68.868 -0.563 0.000 1.254 26 T HN 0.563 nan 8.240 nan 0.000 0.504 27 I N -0.631 120.041 120.570 0.169 0.000 3.149 27 I HA 0.564 4.734 4.170 -0.000 0.000 0.310 27 I C 0.617 176.928 176.117 0.324 0.000 1.343 27 I CA 0.301 61.792 61.300 0.319 0.000 0.955 27 I CB 1.553 39.684 38.000 0.219 0.000 1.309 27 I HN 0.924 nan 8.210 nan 0.000 0.478 28 G N 3.931 112.878 108.800 0.245 0.000 2.583 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 28 G C -0.100 174.881 174.900 0.136 0.000 1.203 28 G CA 0.450 45.643 45.100 0.156 0.000 0.987 28 G HN 0.747 nan 8.290 nan 0.000 0.554 29 I N 2.663 123.287 120.570 0.091 0.000 2.318 29 I HA 0.473 4.643 4.170 -0.000 0.000 0.285 29 I C 1.380 177.616 176.117 0.197 0.000 1.127 29 I CA 0.798 62.073 61.300 -0.042 0.000 1.243 29 I CB 0.246 37.919 38.000 -0.546 0.000 1.498 29 I HN 1.732 nan 8.210 nan 0.000 0.535 30 G N 3.108 112.072 108.800 0.273 0.000 2.221 30 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 30 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 30 G C 0.116 175.200 174.900 0.305 0.000 1.041 30 G CA 0.017 45.337 45.100 0.366 0.000 0.807 30 G HN 0.765 nan 8.290 nan 0.000 0.502 31 H N -0.379 118.796 119.070 0.175 0.000 2.820 31 H HA 0.523 5.078 4.556 -0.000 0.000 0.278 31 H C 0.650 175.996 175.328 0.030 0.000 1.142 31 H CA -0.931 55.163 56.048 0.077 0.000 1.346 31 H CB 0.375 30.199 29.762 0.104 0.000 1.438 31 H HN 0.355 nan 8.280 nan 0.000 0.473 32 L N 5.764 126.741 121.223 -0.410 0.000 2.477 32 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 32 L C -0.158 176.548 176.870 -0.273 0.000 1.157 32 L CA 0.526 55.214 54.840 -0.254 0.000 0.889 32 L CB 0.117 42.051 42.059 -0.208 0.000 1.158 32 L HN 0.849 nan 8.230 nan 0.000 0.473 33 L N 3.254 124.444 121.223 -0.055 0.000 2.130 33 L HA 0.209 4.549 4.340 -0.000 0.000 0.200 33 L C 0.965 177.829 176.870 -0.010 0.000 1.075 33 L CA 1.029 55.886 54.840 0.028 0.000 0.768 33 L CB -0.139 41.981 42.059 0.101 0.000 0.933 33 L HN 0.828 nan 8.230 nan 0.000 0.451 34 T N -2.273 112.284 114.554 0.005 0.000 2.775 34 T HA 0.205 4.554 4.350 -0.000 0.000 0.320 34 T C -0.552 174.087 174.700 -0.103 0.000 1.597 34 T CA -0.675 61.402 62.100 -0.039 0.000 1.022 34 T CB 1.456 70.337 68.868 0.022 0.000 1.485 34 T HN -0.004 nan 8.240 nan 0.000 0.494 35 K N 0.918 121.183 120.400 -0.225 0.000 2.374 35 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 35 K C 0.779 177.335 176.600 -0.072 0.000 1.023 35 K CA -0.145 55.891 56.287 -0.418 0.000 1.103 35 K CB 0.443 32.505 32.500 -0.730 0.000 0.848 35 K HN 0.417 nan 8.250 nan 0.000 0.528 36 S N 2.398 118.112 115.700 0.024 0.000 2.562 36 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 36 S C -1.713 173.018 174.600 0.219 0.000 1.333 36 S CA -1.305 56.954 58.200 0.098 0.000 1.052 36 S CB 0.678 63.927 63.200 0.082 0.000 0.884 36 S HN 0.050 nan 8.310 nan 0.000 0.506 37 P HA 0.116 nan 4.420 nan 0.000 0.257 37 P C -0.158 177.346 177.300 0.340 0.000 1.281 37 P CA -0.001 63.224 63.100 0.208 0.000 0.826 37 P CB 0.005 31.771 31.700 0.109 0.000 1.237 38 S N 0.551 116.422 115.700 0.285 0.000 2.422 38 S HA 0.220 4.690 4.470 -0.000 0.000 0.298 38 S C 1.016 175.611 174.600 -0.008 0.000 1.118 38 S CA -0.740 57.556 58.200 0.161 0.000 1.083 38 S CB 0.204 63.445 63.200 0.067 0.000 0.971 38 S HN -0.096 nan 8.310 nan 0.000 0.478 39 L N 5.870 127.013 121.223 -0.133 0.000 2.079 39 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 39 L C 1.773 178.440 176.870 -0.338 0.000 1.081 39 L CA 1.941 56.453 54.840 -0.547 0.000 0.752 39 L CB -0.685 41.211 42.059 -0.272 0.000 0.896 39 L HN 0.672 nan 8.230 nan 0.000 0.433 40 N N -0.023 118.583 118.700 -0.157 0.000 2.331 40 N HA -0.054 4.685 4.740 -0.000 0.000 0.180 40 N C 1.820 177.270 175.510 -0.100 0.000 1.019 40 N CA 1.186 54.169 53.050 -0.111 0.000 0.881 40 N CB -0.355 38.097 38.487 -0.058 0.000 0.972 40 N HN 0.536 nan 8.380 nan 0.000 0.435 41 A N 1.270 124.035 122.820 -0.091 0.000 1.858 41 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 41 A C 2.382 179.915 177.584 -0.084 0.000 1.190 41 A CA 1.938 53.941 52.037 -0.057 0.000 0.617 41 A CB -0.927 18.062 19.000 -0.018 0.000 0.827 41 A HN 0.285 nan 8.150 nan 0.000 0.443 42 A N -0.276 122.441 122.820 -0.171 0.000 1.940 42 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 42 A C 2.094 179.596 177.584 -0.137 0.000 1.176 42 A CA 1.930 53.853 52.037 -0.191 0.000 0.631 42 A CB -0.432 18.286 19.000 -0.469 0.000 0.814 42 A HN 0.581 nan 8.150 nan 0.000 0.446 43 K N -0.275 120.036 120.400 -0.149 0.000 2.155 43 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 43 K C 2.427 178.997 176.600 -0.049 0.000 1.052 43 K CA 1.214 57.449 56.287 -0.088 0.000 0.948 43 K CB -0.162 32.288 32.500 -0.083 0.000 0.728 43 K HN 0.540 nan 8.250 nan 0.000 0.448 44 S N 1.344 117.015 115.700 -0.049 0.000 2.356 44 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 44 S C 1.860 176.450 174.600 -0.015 0.000 1.032 44 S CA 1.124 59.307 58.200 -0.028 0.000 1.005 44 S CB -0.094 63.090 63.200 -0.026 0.000 0.867 44 S HN 0.157 nan 8.310 nan 0.000 0.449 45 E N 0.988 121.180 120.200 -0.013 0.000 2.058 45 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 45 E C 2.105 178.719 176.600 0.022 0.000 0.997 45 E CA 1.082 57.488 56.400 0.010 0.000 0.801 45 E CB -0.765 28.949 29.700 0.023 0.000 0.746 45 E HN 0.523 nan 8.360 nan 0.000 0.450 46 L N 1.897 123.128 121.223 0.014 0.000 2.046 46 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 46 L C 1.506 178.375 176.870 -0.001 0.000 1.077 46 L CA 1.887 56.736 54.840 0.015 0.000 0.747 46 L CB -0.485 41.580 42.059 0.010 0.000 0.896 46 L HN -0.075 nan 8.230 nan 0.000 0.432 47 D N -0.402 119.994 120.400 -0.006 0.000 2.178 47 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 47 D C 2.104 178.401 176.300 -0.005 0.000 0.980 47 D CA 1.338 55.333 54.000 -0.007 0.000 0.842 47 D CB -0.085 40.710 40.800 -0.009 0.000 0.948 47 D HN 0.474 nan 8.370 nan 0.000 0.472 48 K N 0.826 121.225 120.400 -0.001 0.000 2.097 48 K HA -0.052 4.267 4.320 -0.000 0.000 0.205 48 K C 1.973 178.574 176.600 0.001 0.000 1.050 48 K CA 1.183 57.471 56.287 0.002 0.000 0.938 48 K CB 0.016 32.519 32.500 0.005 0.000 0.718 48 K HN 0.002 nan 8.250 nan 0.000 0.442 49 A N 1.547 124.367 122.820 0.001 0.000 1.877 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 49 A C 2.030 179.593 177.584 -0.035 0.000 1.186 49 A CA 1.354 53.380 52.037 -0.018 0.000 0.620 49 A CB -0.336 18.635 19.000 -0.048 0.000 0.822 49 A HN 0.336 nan 8.150 nan 0.000 0.443 50 I N -1.709 118.843 120.570 -0.030 0.000 2.852 50 I HA 0.116 4.286 4.170 -0.000 0.000 0.264 50 I C 1.753 177.862 176.117 -0.013 0.000 1.179 50 I CA 1.376 62.661 61.300 -0.025 0.000 1.480 50 I CB -1.274 36.714 38.000 -0.020 0.000 1.111 50 I HN 0.545 nan 8.210 nan 0.000 0.441 51 G N 2.869 111.663 108.800 -0.009 0.000 2.130 51 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 51 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 51 G C 0.317 175.214 174.900 -0.005 0.000 0.999 51 G CA 0.366 45.463 45.100 -0.006 0.000 0.686 51 G HN 0.608 nan 8.290 nan 0.000 0.515 52 R N -2.029 118.468 120.500 -0.005 0.000 2.733 52 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 52 R C -1.348 174.949 176.300 -0.005 0.000 1.029 52 R CA -1.047 55.050 56.100 -0.004 0.000 0.888 52 R CB 0.179 30.477 30.300 -0.003 0.000 1.251 52 R HN -0.012 nan 8.270 nan 0.000 0.464 53 N N 0.621 119.319 118.700 -0.004 0.000 2.401 53 N HA 0.112 4.852 4.740 -0.000 0.000 0.255 53 N C 0.169 175.677 175.510 -0.004 0.000 1.110 53 N CA 0.296 53.343 53.050 -0.005 0.000 0.949 53 N CB 1.518 40.002 38.487 -0.005 0.000 1.110 53 N HN 0.696 nan 8.380 nan 0.000 0.490 54 T N -0.895 113.656 114.554 -0.005 0.000 2.990 54 T HA 0.127 4.476 4.350 -0.000 0.000 0.250 54 T C 0.700 175.399 174.700 -0.002 0.000 1.041 54 T CA -0.260 61.839 62.100 -0.002 0.000 1.010 54 T CB -0.041 68.827 68.868 0.000 0.000 1.003 54 T HN 0.415 nan 8.240 nan 0.000 0.499 55 N N 1.297 119.993 118.700 -0.007 0.000 2.725 55 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 55 N C 0.994 176.502 175.510 -0.003 0.000 1.103 55 N CA 1.432 54.477 53.050 -0.008 0.000 0.707 55 N CB -1.576 36.910 38.487 -0.003 0.000 1.043 55 N HN 1.158 nan 8.380 nan 0.000 0.553 56 G N -3.086 105.712 108.800 -0.002 0.000 2.159 56 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.256 56 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.256 56 G C -0.127 174.793 174.900 0.034 0.000 0.977 56 G CA 0.379 45.486 45.100 0.012 0.000 0.652 56 G HN 0.839 nan 8.290 nan 0.000 0.531 57 V N 1.603 121.532 119.914 0.026 0.000 2.709 57 V HA 0.788 4.908 4.120 -0.000 0.000 0.308 57 V C 0.420 176.529 176.094 0.025 0.000 1.062 57 V CA -0.420 61.899 62.300 0.031 0.000 0.901 57 V CB 1.878 33.715 31.823 0.023 0.000 1.003 57 V HN 0.712 nan 8.190 nan 0.000 0.425 58 I N 0.811 121.398 120.570 0.030 0.000 3.206 58 I HA 0.890 5.059 4.170 -0.000 0.000 0.313 58 I C 0.231 176.360 176.117 0.020 0.000 1.103 58 I CA -0.717 60.596 61.300 0.022 0.000 0.985 58 I CB 2.478 40.491 38.000 0.022 0.000 1.240 58 I HN 0.638 nan 8.210 nan 0.000 0.464 59 T N -1.517 113.047 114.554 0.016 0.000 2.902 59 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 59 T C 0.749 175.460 174.700 0.018 0.000 0.992 59 T CA -0.617 61.492 62.100 0.014 0.000 1.015 59 T CB 1.786 70.660 68.868 0.011 0.000 1.044 59 T HN 0.883 nan 8.240 nan 0.000 0.520 60 K N 0.157 120.566 120.400 0.016 0.000 2.097 60 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 60 K C 1.179 177.796 176.600 0.029 0.000 1.049 60 K CA 1.649 57.948 56.287 0.020 0.000 0.933 60 K CB -0.339 32.168 32.500 0.012 0.000 0.717 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 1.041 121.454 120.400 0.023 0.000 2.144 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 61 D C 1.687 178.007 176.300 0.034 0.000 0.978 61 D CA 1.042 55.059 54.000 0.027 0.000 0.833 61 D CB 0.014 40.824 40.800 0.016 0.000 0.961 61 D HN 0.396 nan 8.370 nan 0.000 0.470 62 E N 0.653 120.868 120.200 0.026 0.000 2.077 62 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 62 E C 2.120 178.741 176.600 0.035 0.000 0.989 62 E CA 0.982 57.395 56.400 0.022 0.000 0.800 62 E CB -0.037 29.669 29.700 0.010 0.000 0.746 62 E HN 0.180 nan 8.360 nan 0.000 0.452 63 A N 1.549 124.396 122.820 0.044 0.000 1.908 63 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 63 A C 1.928 179.590 177.584 0.131 0.000 1.181 63 A CA 1.588 53.665 52.037 0.065 0.000 0.627 63 A CB -0.437 18.595 19.000 0.053 0.000 0.818 63 A HN 0.174 nan 8.150 nan 0.000 0.445 64 E N -0.700 119.580 120.200 0.132 0.000 2.204 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 64 E C 2.033 178.771 176.600 0.230 0.000 0.989 64 E CA 1.192 57.729 56.400 0.229 0.000 0.824 64 E CB -0.087 29.706 29.700 0.155 0.000 0.756 64 E HN 0.690 nan 8.360 nan 0.000 0.477 65 K N 1.118 121.597 120.400 0.130 0.000 2.057 65 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 65 K C 2.081 178.751 176.600 0.117 0.000 1.050 65 K CA 0.752 57.098 56.287 0.098 0.000 0.935 65 K CB 0.033 32.562 32.500 0.049 0.000 0.715 65 K HN 0.060 nan 8.250 nan 0.000 0.439 66 L N 0.282 121.564 121.223 0.098 0.000 2.083 66 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 66 L C 2.364 179.389 176.870 0.259 0.000 1.083 66 L CA 1.282 56.159 54.840 0.061 0.000 0.752 66 L CB -0.440 41.539 42.059 -0.134 0.000 0.899 66 L HN 0.285 nan 8.230 nan 0.000 0.433 67 F N 0.938 120.985 119.950 0.161 0.000 2.134 67 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 67 F C 2.344 178.332 175.800 0.314 0.000 1.097 67 F CA 1.741 59.912 58.000 0.286 0.000 1.264 67 F CB -0.031 39.130 39.000 0.269 0.000 1.001 67 F HN 0.152 nan 8.300 nan 0.000 0.479 68 N N -0.245 118.592 118.700 0.229 0.000 2.166 68 N HA -0.240 4.499 4.740 -0.000 0.000 0.186 68 N C 1.733 177.308 175.510 0.109 0.000 1.019 68 N CA 1.264 54.402 53.050 0.147 0.000 0.856 68 N CB -0.035 38.528 38.487 0.127 0.000 0.993 68 N HN 0.461 nan 8.380 nan 0.000 0.426 69 Q N -0.060 119.811 119.800 0.119 0.000 2.124 69 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 69 Q C 1.055 177.105 176.000 0.083 0.000 0.977 69 Q CA 1.179 57.033 55.803 0.085 0.000 0.850 69 Q CB 0.106 28.889 28.738 0.075 0.000 0.901 69 Q HN 0.424 nan 8.270 nan 0.000 0.429 70 D N -0.160 120.326 120.400 0.143 0.000 2.178 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 70 D C 1.889 178.260 176.300 0.119 0.000 0.974 70 D CA 0.728 54.788 54.000 0.101 0.000 0.841 70 D CB 0.055 40.935 40.800 0.133 0.000 0.953 70 D HN 0.043 nan 8.370 nan 0.000 0.478 71 V N 1.063 121.048 119.914 0.119 0.000 2.379 71 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 71 V C 1.901 177.972 176.094 -0.040 0.000 1.044 71 V CA 1.437 63.724 62.300 -0.021 0.000 1.036 71 V CB -0.263 31.260 31.823 -0.500 0.000 0.664 71 V HN 0.033 nan 8.190 nan 0.000 0.453 72 D N 0.428 120.821 120.400 -0.013 0.000 2.097 72 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 72 D C 2.257 178.546 176.300 -0.018 0.000 0.989 72 D CA 1.608 55.604 54.000 -0.006 0.000 0.827 72 D CB -0.310 40.500 40.800 0.018 0.000 0.966 72 D HN 0.378 nan 8.370 nan 0.000 0.456 73 A N 1.012 123.827 122.820 -0.009 0.000 1.892 73 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 73 A C 2.328 179.887 177.584 -0.042 0.000 1.188 73 A CA 2.672 54.693 52.037 -0.027 0.000 0.631 73 A CB -0.905 18.075 19.000 -0.033 0.000 0.822 73 A HN 0.255 nan 8.150 nan 0.000 0.447 74 A N -0.459 122.346 122.820 -0.025 0.000 1.908 74 A HA -0.039 4.280 4.320 -0.000 0.000 0.218 74 A C 2.227 179.769 177.584 -0.068 0.000 1.181 74 A CA 2.182 54.208 52.037 -0.019 0.000 0.627 74 A CB -1.062 17.986 19.000 0.079 0.000 0.818 74 A HN 0.718 nan 8.150 nan 0.000 0.445 75 V N -0.332 119.528 119.914 -0.090 0.000 2.453 75 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 75 V C 2.464 178.447 176.094 -0.184 0.000 1.048 75 V CA 1.550 63.740 62.300 -0.183 0.000 1.049 75 V CB -1.025 30.695 31.823 -0.171 0.000 0.672 75 V HN 0.415 nan 8.190 nan 0.000 0.457 76 R N 1.465 121.898 120.500 -0.111 0.000 2.105 76 R HA -0.094 4.245 4.340 -0.000 0.000 0.239 76 R C 2.489 178.733 176.300 -0.093 0.000 1.135 76 R CA 1.639 57.684 56.100 -0.091 0.000 0.967 76 R CB -1.401 28.865 30.300 -0.056 0.000 0.861 76 R HN 0.584 nan 8.270 nan 0.000 0.442 77 G N 0.971 109.719 108.800 -0.087 0.000 2.408 77 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.217 77 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.217 77 G C 1.649 176.498 174.900 -0.086 0.000 1.150 77 G CA 0.223 45.279 45.100 -0.073 0.000 0.776 77 G HN 0.192 nan 8.290 nan 0.000 0.542 78 I N 0.483 120.977 120.570 -0.128 0.000 2.142 78 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 78 I C 2.604 178.632 176.117 -0.147 0.000 1.078 78 I CA 0.842 62.056 61.300 -0.143 0.000 1.343 78 I CB -0.123 37.717 38.000 -0.268 0.000 1.046 78 I HN 0.103 nan 8.210 nan 0.000 0.405 79 L N -0.054 121.047 121.223 -0.203 0.000 2.265 79 L HA -0.165 4.174 4.340 -0.000 0.000 0.215 79 L C 2.345 179.171 176.870 -0.073 0.000 1.117 79 L CA 1.082 55.834 54.840 -0.146 0.000 0.782 79 L CB -0.507 41.459 42.059 -0.156 0.000 0.914 79 L HN 0.221 nan 8.230 nan 0.000 0.441 80 R N -0.500 119.960 120.500 -0.067 0.000 2.280 80 R HA 0.047 4.387 4.340 -0.000 0.000 0.195 80 R C 0.706 176.989 176.300 -0.029 0.000 0.935 80 R CA -0.172 55.904 56.100 -0.041 0.000 1.033 80 R CB 0.034 30.311 30.300 -0.038 0.000 0.964 80 R HN 0.237 nan 8.270 nan 0.000 0.489 81 N N 0.842 119.524 118.700 -0.030 0.000 2.444 81 N HA 0.061 4.800 4.740 -0.000 0.000 0.271 81 N C 0.554 176.062 175.510 -0.003 0.000 1.069 81 N CA 0.183 53.225 53.050 -0.014 0.000 0.965 81 N CB 1.732 40.212 38.487 -0.011 0.000 1.092 81 N HN -0.001 nan 8.380 nan 0.000 0.476 82 A N 4.322 127.142 122.820 0.001 0.000 1.978 82 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 82 A C 0.827 178.420 177.584 0.015 0.000 1.170 82 A CA 1.258 53.299 52.037 0.007 0.000 0.636 82 A CB -0.119 18.884 19.000 0.005 0.000 0.810 82 A HN 0.755 nan 8.150 nan 0.000 0.448 89 D N 1.343 121.884 120.400 0.235 0.000 2.263 89 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 89 D C 1.244 177.564 176.300 0.035 0.000 0.971 89 D CA 1.481 55.560 54.000 0.131 0.000 0.867 89 D CB -0.091 40.782 40.800 0.121 0.000 0.929 89 D HN 0.349 nan 8.370 nan 0.000 0.492 93 A N 0.247 122.970 122.820 -0.161 0.000 1.972 93 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 93 A C 2.157 179.620 177.584 -0.201 0.000 1.169 93 A CA 2.102 54.048 52.037 -0.152 0.000 0.635 93 A CB -0.629 18.339 19.000 -0.052 0.000 0.810 93 A HN 0.355 nan 8.150 nan 0.000 0.446 94 V N -0.068 119.665 119.914 -0.302 0.000 2.323 94 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 94 V C 2.599 178.383 176.094 -0.517 0.000 1.041 94 V CA 2.105 64.061 62.300 -0.573 0.000 1.025 94 V CB -0.780 30.546 31.823 -0.828 0.000 0.656 94 V HN 0.531 nan 8.190 nan 0.000 0.451 95 R N -0.148 120.105 120.500 -0.412 0.000 2.096 95 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 95 R C 2.512 178.489 176.300 -0.539 0.000 1.127 95 R CA 1.366 57.198 56.100 -0.446 0.000 0.968 95 R CB -0.364 29.821 30.300 -0.193 0.000 0.861 95 R HN 0.452 nan 8.270 nan 0.000 0.440 96 R N 0.393 120.634 120.500 -0.433 0.000 2.096 96 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 96 R C 2.338 178.502 176.300 -0.226 0.000 1.127 96 R CA 1.363 57.176 56.100 -0.479 0.000 0.968 96 R CB -0.335 29.547 30.300 -0.697 0.000 0.861 96 R HN 0.219 nan 8.270 nan 0.000 0.440 97 A N 1.482 124.183 122.820 -0.199 0.000 1.933 97 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 97 A C 1.440 178.942 177.584 -0.136 0.000 1.175 97 A CA 1.212 53.203 52.037 -0.077 0.000 0.628 97 A CB -0.577 18.446 19.000 0.039 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 108 E N -0.328 119.858 120.200 -0.023 0.000 2.033 108 E HA -0.193 4.156 4.350 -0.000 0.000 0.199 108 E C 2.447 179.050 176.600 0.006 0.000 1.011 108 E CA 2.516 58.909 56.400 -0.012 0.000 0.815 108 E CB -0.051 29.638 29.700 -0.018 0.000 0.755 108 E HN 0.530 nan 8.360 nan 0.000 0.451 109 T N 1.299 115.855 114.554 0.004 0.000 2.607 109 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 109 T C 1.205 175.928 174.700 0.038 0.000 1.049 109 T CA 1.082 63.191 62.100 0.015 0.000 1.162 109 T CB -0.273 68.600 68.868 0.007 0.000 0.863 109 T HN 0.123 nan 8.240 nan 0.000 0.424 113 G N -0.796 108.052 108.800 0.080 0.000 2.509 113 G HA2 0.073 4.032 3.960 -0.000 0.000 0.218 113 G HA3 0.073 4.032 3.960 -0.000 0.000 0.218 113 G C 0.837 175.583 174.900 -0.258 0.000 1.124 113 G CA 1.335 46.381 45.100 -0.089 0.000 0.776 113 G HN 0.421 nan 8.290 nan 0.000 0.547 114 F N 0.028 119.955 119.950 -0.037 0.000 2.693 114 F HA 0.212 4.738 4.527 -0.002 0.000 0.303 114 F C 2.469 178.239 175.800 -0.049 0.000 1.097 114 F CA 0.322 58.294 58.000 -0.046 0.000 1.330 114 F CB 0.351 39.307 39.000 -0.074 0.000 1.067 114 F HN 0.054 nan 8.300 nan 0.000 0.565 115 T N 0.110 114.709 114.554 0.074 0.000 2.759 115 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 115 T C 2.101 176.799 174.700 -0.003 0.000 1.042 115 T CA 2.193 64.316 62.100 0.037 0.000 1.140 115 T CB -0.179 68.696 68.868 0.013 0.000 0.864 115 T HN 0.183 nan 8.240 nan 0.000 0.455 116 N N 1.270 119.951 118.700 -0.033 0.000 2.149 116 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 116 N C 1.304 176.782 175.510 -0.054 0.000 1.019 116 N CA 0.458 53.478 53.050 -0.049 0.000 0.857 116 N CB -0.675 37.773 38.487 -0.064 0.000 0.997 116 N HN 0.339 nan 8.380 nan 0.000 0.426 123 Q N 1.573 121.215 119.800 -0.264 0.000 2.265 123 Q HA 0.185 4.524 4.340 -0.000 0.000 0.217 123 Q C -0.566 175.245 176.000 -0.314 0.000 0.916 123 Q CA 0.410 56.077 55.803 -0.227 0.000 0.948 123 Q CB -0.131 28.517 28.738 -0.150 0.000 1.020 123 Q HN 0.170 nan 8.270 nan 0.000 0.462 124 K N 0.130 120.209 120.400 -0.535 0.000 3.104 124 K HA -0.246 4.074 4.320 -0.000 0.000 0.285 124 K C -0.229 176.020 176.600 -0.586 0.000 1.136 124 K CA 1.004 56.883 56.287 -0.680 0.000 0.842 124 K CB -1.313 31.099 32.500 -0.148 0.000 1.217 124 K HN 0.355 nan 8.250 nan 0.000 0.467 125 R N 0.359 120.554 120.500 -0.509 0.000 4.518 125 R HA 0.064 4.404 4.340 -0.000 0.000 0.243 125 R C 0.586 176.754 176.300 -0.220 0.000 1.720 125 R CA -0.247 55.697 56.100 -0.261 0.000 1.526 125 R CB -0.248 29.939 30.300 -0.189 0.000 1.425 125 R HN 0.282 nan 8.270 nan 0.000 0.787 126 W N 0.136 121.428 121.300 -0.013 0.000 2.335 126 W HA -0.197 4.464 4.660 0.002 0.000 0.311 126 W C 1.253 177.765 176.519 -0.011 0.000 1.213 126 W CA 1.193 58.531 57.345 -0.011 0.000 1.274 126 W CB -0.086 29.376 29.460 0.004 0.000 1.148 126 W HN 0.350 nan 8.180 nan 0.000 0.498 127 D N -0.425 120.094 120.400 0.198 0.000 2.123 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 127 D C 1.769 178.104 176.300 0.060 0.000 0.976 127 D CA 1.404 55.475 54.000 0.117 0.000 0.831 127 D CB -0.264 40.591 40.800 0.091 0.000 0.974 127 D HN 0.171 nan 8.370 nan 0.000 0.469 128 E N 0.429 120.645 120.200 0.028 0.000 2.085 128 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 128 E C 2.088 178.679 176.600 -0.015 0.000 0.994 128 E CA 1.141 57.536 56.400 -0.007 0.000 0.801 128 E CB -0.087 29.592 29.700 -0.036 0.000 0.743 128 E HN 0.258 nan 8.360 nan 0.000 0.453 129 A N 1.015 123.819 122.820 -0.026 0.000 1.933 129 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 129 A C 2.333 179.924 177.584 0.012 0.000 1.175 129 A CA 1.720 53.733 52.037 -0.040 0.000 0.628 129 A CB -0.697 18.242 19.000 -0.101 0.000 0.814 129 A HN 0.317 nan 8.150 nan 0.000 0.444 130 A N -0.510 122.341 122.820 0.052 0.000 1.858 130 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 130 A C 2.206 179.815 177.584 0.041 0.000 1.190 130 A CA 1.807 53.891 52.037 0.077 0.000 0.617 130 A CB -1.039 18.018 19.000 0.096 0.000 0.827 130 A HN 0.427 nan 8.150 nan 0.000 0.443 131 V N 1.413 121.334 119.914 0.012 0.000 2.407 131 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 131 V C 1.625 177.697 176.094 -0.037 0.000 1.055 131 V CA 1.549 63.831 62.300 -0.030 0.000 1.049 131 V CB -1.178 30.630 31.823 -0.025 0.000 0.662 131 V HN 0.704 nan 8.190 nan 0.000 0.455 135 K N 2.462 122.818 120.400 -0.073 0.000 2.222 135 K HA 0.451 4.771 4.320 -0.000 0.000 0.243 135 K C -0.509 176.110 176.600 0.033 0.000 1.160 135 K CA 0.711 56.977 56.287 -0.035 0.000 1.090 135 K CB 0.006 32.475 32.500 -0.052 0.000 1.694 135 K HN 0.640 nan 8.250 nan 0.000 0.361 136 S N -0.862 114.917 115.700 0.133 0.000 2.578 136 S HA 0.241 4.711 4.470 -0.000 0.000 0.272 136 S C 0.486 175.253 174.600 0.278 0.000 1.145 136 S CA -1.117 57.201 58.200 0.196 0.000 0.835 136 S CB 1.803 65.245 63.200 0.403 0.000 1.104 136 S HN 0.517 nan 8.310 nan 0.000 0.458 137 R N -0.339 120.310 120.500 0.247 0.000 2.105 137 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 137 R C 1.871 178.376 176.300 0.343 0.000 1.135 137 R CA 2.165 58.410 56.100 0.241 0.000 0.967 137 R CB -0.436 29.980 30.300 0.192 0.000 0.861 137 R HN 0.774 nan 8.270 nan 0.000 0.442 138 W N 0.470 121.915 121.300 0.242 0.000 2.333 138 W HA -0.299 4.362 4.660 0.001 0.000 0.316 138 W C 1.912 178.563 176.519 0.220 0.000 1.215 138 W CA 1.876 59.365 57.345 0.240 0.000 1.278 138 W CB -1.020 28.645 29.460 0.341 0.000 1.154 138 W HN 0.182 nan 8.180 nan 0.000 0.486 139 Y N 1.401 121.773 120.300 0.122 0.000 2.181 139 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 139 Y C 2.197 178.041 175.900 -0.093 0.000 1.146 139 Y CA 2.647 60.622 58.100 -0.208 0.000 1.164 139 Y CB -0.913 37.492 38.460 -0.091 0.000 0.982 139 Y HN 0.029 nan 8.280 nan 0.000 0.515 140 N N -0.538 118.298 118.700 0.227 0.000 2.289 140 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 140 N C 1.622 177.137 175.510 0.010 0.000 1.016 140 N CA 1.289 54.413 53.050 0.123 0.000 0.872 140 N CB -0.016 38.566 38.487 0.158 0.000 0.973 140 N HN 0.431 nan 8.380 nan 0.000 0.433 141 Q N -0.585 119.229 119.800 0.023 0.000 2.165 141 Q HA 0.042 4.381 4.340 -0.000 0.000 0.197 141 Q C 0.580 176.537 176.000 -0.072 0.000 0.952 141 Q CA 1.028 56.831 55.803 -0.000 0.000 0.848 141 Q CB 0.189 28.964 28.738 0.063 0.000 0.931 141 Q HN 0.389 nan 8.270 nan 0.000 0.470 142 T N -1.516 112.948 114.554 -0.150 0.000 3.401 142 T HA 0.300 4.650 4.350 -0.000 0.000 0.341 142 T C -2.322 172.134 174.700 -0.405 0.000 1.674 142 T CA -1.687 60.292 62.100 -0.202 0.000 1.600 142 T CB 1.391 70.196 68.868 -0.105 0.000 0.974 142 T HN -0.129 nan 8.240 nan 0.000 0.672 143 P HA -0.100 nan 4.420 nan 0.000 0.215 143 P C 1.221 178.170 177.300 -0.585 0.000 1.153 143 P CA 1.125 63.728 63.100 -0.828 0.000 0.853 143 P CB 0.210 31.505 31.700 -0.675 0.000 0.788 144 N N -0.494 118.004 118.700 -0.337 0.000 2.142 144 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 144 N C 1.974 177.353 175.510 -0.217 0.000 1.023 144 N CA 0.759 53.668 53.050 -0.235 0.000 0.852 144 N CB -0.766 37.627 38.487 -0.158 0.000 0.998 144 N HN 0.088 nan 8.380 nan 0.000 0.424 145 R N 1.097 121.476 120.500 -0.202 0.000 2.070 145 R HA -0.008 4.332 4.340 -0.000 0.000 0.233 145 R C 1.851 178.048 176.300 -0.172 0.000 1.137 145 R CA 1.434 57.460 56.100 -0.122 0.000 0.945 145 R CB -0.449 29.830 30.300 -0.035 0.000 0.845 145 R HN 0.183 nan 8.270 nan 0.000 0.430 146 A N 1.618 124.165 122.820 -0.456 0.000 1.940 146 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 146 A C 2.074 179.471 177.584 -0.312 0.000 1.176 146 A CA 1.826 53.383 52.037 -0.800 0.000 0.631 146 A CB -0.324 17.797 19.000 -1.466 0.000 0.814 146 A HN 0.428 nan 8.150 nan 0.000 0.446 147 K N -0.473 119.798 120.400 -0.215 0.000 2.057 147 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 147 K C 2.221 178.821 176.600 0.000 0.000 1.049 147 K CA 1.432 57.713 56.287 -0.011 0.000 0.931 147 K CB -0.226 32.275 32.500 0.000 0.000 0.714 147 K HN 0.391 nan 8.250 nan 0.000 0.440 148 R N 0.719 121.179 120.500 -0.067 0.000 2.081 148 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 148 R C 2.365 178.761 176.300 0.160 0.000 1.131 148 R CA 1.261 57.308 56.100 -0.088 0.000 0.960 148 R CB -0.432 29.640 30.300 -0.378 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.230 121.291 119.914 0.245 0.000 2.307 149 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 149 V C 2.249 178.580 176.094 0.396 0.000 1.045 149 V CA 1.600 64.138 62.300 0.396 0.000 1.024 149 V CB -0.332 31.805 31.823 0.524 0.000 0.651 149 V HN 0.250 nan 8.190 nan 0.000 0.449 150 I N -0.041 120.736 120.570 0.345 0.000 2.179 150 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 150 I C 2.579 178.852 176.117 0.258 0.000 1.088 150 I CA 1.953 63.455 61.300 0.336 0.000 1.357 150 I CB -0.604 37.548 38.000 0.254 0.000 1.051 150 I HN 0.297 nan 8.210 nan 0.000 0.409 151 T N 0.014 114.676 114.554 0.180 0.000 2.720 151 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 151 T C 1.877 176.650 174.700 0.123 0.000 1.037 151 T CA 2.069 64.246 62.100 0.127 0.000 1.144 151 T CB -0.371 68.547 68.868 0.083 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.444 152 T N 1.704 116.356 114.554 0.163 0.000 2.652 152 T HA -0.081 4.268 4.350 -0.000 0.000 0.267 152 T C 1.555 176.276 174.700 0.036 0.000 1.039 152 T CA 1.017 63.157 62.100 0.066 0.000 1.153 152 T CB -0.513 68.437 68.868 0.137 0.000 0.863 152 T HN 0.221 nan 8.240 nan 0.000 0.428 153 F N 1.675 121.643 119.950 0.030 0.000 2.171 153 F HA 0.043 4.569 4.527 -0.001 0.000 0.300 153 F C 2.527 178.368 175.800 0.068 0.000 1.090 153 F CA 0.762 58.796 58.000 0.057 0.000 1.293 153 F CB -0.346 38.740 39.000 0.143 0.000 1.013 153 F HN -0.022 nan 8.300 nan 0.000 0.486 154 R N -0.577 120.097 120.500 0.289 0.000 2.093 154 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 154 R C 2.126 178.372 176.300 -0.091 0.000 1.101 154 R CA 1.905 58.112 56.100 0.180 0.000 0.979 154 R CB -0.338 30.047 30.300 0.142 0.000 0.877 154 R HN 0.383 nan 8.270 nan 0.000 0.441 155 T N -4.296 110.199 114.554 -0.099 0.000 3.040 155 T HA 0.201 4.551 4.350 -0.000 0.000 0.252 155 T C 1.385 175.919 174.700 -0.277 0.000 1.064 155 T CA 0.589 62.572 62.100 -0.195 0.000 1.110 155 T CB 0.543 69.348 68.868 -0.105 0.000 0.921 155 T HN 0.389 nan 8.240 nan 0.000 0.480 156 G N 1.611 110.244 108.800 -0.277 0.000 2.162 156 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 156 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 156 G C 0.297 174.983 174.900 -0.356 0.000 0.976 156 G CA 0.843 45.742 45.100 -0.335 0.000 0.655 156 G HN 1.232 nan 8.290 nan 0.000 0.533 157 T N -4.185 110.188 114.554 -0.303 0.000 2.927 157 T HA 0.598 4.947 4.350 -0.000 0.000 0.286 157 T C 0.286 174.814 174.700 -0.287 0.000 1.040 157 T CA -0.469 61.472 62.100 -0.265 0.000 1.010 157 T CB 1.513 70.331 68.868 -0.084 0.000 1.177 157 T HN 0.326 nan 8.240 nan 0.000 0.546 158 W N 0.298 121.622 121.300 0.039 0.000 3.194 158 W HA 0.279 4.939 4.660 0.000 0.000 0.408 158 W C 0.720 177.322 176.519 0.137 0.000 1.072 158 W CA -0.619 56.784 57.345 0.096 0.000 1.953 158 W CB 0.207 29.701 29.460 0.057 0.000 1.091 158 W HN 0.726 nan 8.180 nan 0.000 0.699 159 D N 0.832 121.378 120.400 0.243 0.000 2.149 159 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 159 D C 2.192 178.584 176.300 0.153 0.000 0.990 159 D CA 1.583 55.686 54.000 0.171 0.000 0.839 159 D CB -0.608 40.243 40.800 0.084 0.000 0.948 159 D HN 0.209 nan 8.370 nan 0.000 0.460 160 A N -0.420 122.493 122.820 0.155 0.000 2.216 160 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 160 A C 1.046 178.546 177.584 -0.139 0.000 1.160 160 A CA 0.669 52.698 52.037 -0.014 0.000 0.725 160 A CB -0.621 18.327 19.000 -0.086 0.000 0.784 160 A HN 0.298 nan 8.150 nan 0.000 0.472 161 Y N -0.286 120.099 120.300 0.142 0.000 2.531 161 Y HA 0.238 4.787 4.550 -0.001 0.000 0.249 161 Y C 0.564 176.499 175.900 0.059 0.000 1.168 161 Y CA -0.212 57.953 58.100 0.108 0.000 1.226 161 Y CB 0.362 38.905 38.460 0.139 0.000 1.177 161 Y HN 0.282 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.557 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543