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 260l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD HEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QHPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.718 176.300 -0.970 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.925 0.000 0.988 1 M CB 0.000 31.698 32.600 -1.504 0.000 1.302 2 N N 1.638 119.871 118.700 -0.777 0.000 3.020 2 N HA 0.417 5.157 4.740 -0.001 0.000 0.248 2 N C -0.135 175.229 175.510 -0.243 0.000 1.480 2 N CA -0.622 52.214 53.050 -0.357 0.000 0.874 2 N CB 0.389 38.828 38.487 -0.081 0.000 1.433 2 N HN 0.670 nan 8.380 nan 0.000 0.530 3 I N -0.125 120.404 120.570 -0.069 0.000 2.185 3 I HA -0.156 4.013 4.170 -0.001 0.000 0.246 3 I C 1.153 177.119 176.117 -0.251 0.000 1.088 3 I CA 1.652 62.847 61.300 -0.175 0.000 1.347 3 I CB -0.516 37.329 38.000 -0.259 0.000 1.041 3 I HN 0.619 nan 8.210 nan 0.000 0.415 4 F N 0.858 120.752 119.950 -0.094 0.000 2.113 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 4 F C 2.516 178.373 175.800 0.095 0.000 1.103 4 F CA 1.841 59.850 58.000 0.016 0.000 1.248 4 F CB -0.761 38.240 39.000 0.003 0.000 0.999 4 F HN 0.122 nan 8.300 nan 0.000 0.475 5 E N -0.085 120.191 120.200 0.126 0.000 2.110 5 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 5 E C 2.186 178.742 176.600 -0.074 0.000 0.988 5 E CA 1.278 57.677 56.400 -0.001 0.000 0.804 5 E CB -0.271 29.353 29.700 -0.126 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.747 120.235 119.600 -0.187 0.000 2.084 6 M HA -0.215 4.264 4.480 -0.001 0.000 0.259 6 M C 2.198 178.428 176.300 -0.117 0.000 1.072 6 M CA 1.650 56.773 55.300 -0.295 0.000 1.107 6 M CB -0.101 32.294 32.600 -0.341 0.000 1.299 6 M HN 0.128 nan 8.290 nan 0.000 0.413 7 L N -0.115 121.054 121.223 -0.089 0.000 2.191 7 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 7 L C 2.602 179.424 176.870 -0.078 0.000 1.103 7 L CA 1.071 55.856 54.840 -0.091 0.000 0.769 7 L CB -0.564 41.390 42.059 -0.176 0.000 0.908 7 L HN 0.387 nan 8.230 nan 0.000 0.438 8 R N 0.701 121.180 120.500 -0.035 0.000 2.115 8 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 8 R C 1.914 178.176 176.300 -0.063 0.000 1.111 8 R CA 1.485 57.497 56.100 -0.147 0.000 0.976 8 R CB -0.446 29.817 30.300 -0.062 0.000 0.870 8 R HN 0.288 nan 8.270 nan 0.000 0.445 9 I N 0.379 120.955 120.570 0.010 0.000 2.233 9 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 9 I C 1.296 177.462 176.117 0.082 0.000 1.093 9 I CA 1.390 62.730 61.300 0.066 0.000 1.380 9 I CB -0.219 37.882 38.000 0.168 0.000 1.067 9 I HN 0.173 nan 8.210 nan 0.000 0.413 10 D N 0.544 121.014 120.400 0.117 0.000 2.178 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 10 D C 1.890 178.233 176.300 0.071 0.000 0.974 10 D CA 1.084 55.154 54.000 0.115 0.000 0.841 10 D CB -0.048 40.850 40.800 0.162 0.000 0.953 10 D HN 0.394 nan 8.370 nan 0.000 0.478 11 E N 0.095 120.315 120.200 0.035 0.000 2.431 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.200 11 E C 1.340 177.964 176.600 0.040 0.000 0.995 11 E CA 0.299 56.738 56.400 0.066 0.000 0.915 11 E CB 0.951 30.707 29.700 0.093 0.000 0.930 11 E HN 0.162 nan 8.360 nan 0.000 0.496 12 G N 1.931 110.721 108.800 -0.017 0.000 2.752 12 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.234 12 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.234 12 G C -0.807 174.062 174.900 -0.052 0.000 1.367 12 G CA -0.053 45.025 45.100 -0.037 0.000 0.879 12 G HN 0.200 nan 8.290 nan 0.000 0.563 13 L N 0.112 121.304 121.223 -0.051 0.000 2.438 13 L HA 0.855 5.194 4.340 -0.001 0.000 0.270 13 L C -0.210 176.645 176.870 -0.026 0.000 0.972 13 L CA -0.760 54.060 54.840 -0.033 0.000 0.831 13 L CB 1.709 43.740 42.059 -0.046 0.000 1.273 13 L HN 0.797 nan 8.230 nan 0.000 0.405 14 R N 5.977 126.495 120.500 0.031 0.000 2.575 14 R HA 0.464 4.803 4.340 -0.001 0.000 0.293 14 R C -0.325 176.039 176.300 0.107 0.000 0.983 14 R CA -0.628 55.487 56.100 0.024 0.000 0.887 14 R CB 1.816 32.065 30.300 -0.085 0.000 1.184 14 R HN 0.766 nan 8.270 nan 0.000 0.445 15 L N 1.066 122.332 121.223 0.071 0.000 2.607 15 L HA 0.217 4.557 4.340 -0.001 0.000 0.228 15 L C 0.407 177.328 176.870 0.085 0.000 1.123 15 L CA 0.212 55.096 54.840 0.072 0.000 0.890 15 L CB -0.028 42.055 42.059 0.040 0.000 1.103 15 L HN 0.384 nan 8.230 nan 0.000 0.468 16 K N 0.687 121.157 120.400 0.116 0.000 2.375 16 K HA 0.456 4.775 4.320 -0.001 0.000 0.249 16 K C -0.342 176.385 176.600 0.210 0.000 0.942 16 K CA -0.572 55.788 56.287 0.123 0.000 0.806 16 K CB 1.616 34.170 32.500 0.091 0.000 1.227 16 K HN -0.123 nan 8.250 nan 0.000 0.430 17 I N 4.670 125.337 120.570 0.161 0.000 2.880 17 I HA -0.005 4.164 4.170 -0.001 0.000 0.296 17 I C -0.316 175.985 176.117 0.306 0.000 1.220 17 I CA 0.579 61.984 61.300 0.176 0.000 1.435 17 I CB -0.056 37.978 38.000 0.057 0.000 1.339 17 I HN 0.695 nan 8.210 nan 0.000 0.583 18 Y N 4.469 124.887 120.300 0.197 0.000 2.597 18 Y HA 0.513 5.063 4.550 -0.001 0.000 0.340 18 Y C -1.270 174.767 175.900 0.227 0.000 1.097 18 Y CA -1.563 56.655 58.100 0.196 0.000 1.037 18 Y CB 0.895 39.426 38.460 0.120 0.000 1.305 18 Y HN 0.257 nan 8.280 nan 0.000 0.463 19 K N 3.574 124.090 120.400 0.193 0.000 2.276 19 K HA 0.126 4.445 4.320 -0.001 0.000 0.285 19 K C -0.603 176.050 176.600 0.087 0.000 1.062 19 K CA -0.381 55.882 56.287 -0.040 0.000 0.918 19 K CB 0.825 33.265 32.500 -0.099 0.000 1.055 19 K HN 0.910 nan 8.250 nan 0.000 0.477 20 D N 0.720 121.102 120.400 -0.031 0.000 2.414 20 D HA -0.081 4.558 4.640 -0.001 0.000 0.259 20 D C 1.192 177.538 176.300 0.076 0.000 1.269 20 D CA 0.064 54.156 54.000 0.153 0.000 1.028 20 D CB 0.193 41.093 40.800 0.167 0.000 1.093 20 D HN 0.678 nan 8.370 nan 0.000 0.545 21 H N -2.205 116.885 119.070 0.033 0.000 2.518 21 H HA 0.007 4.562 4.556 -0.001 0.000 0.292 21 H C 0.725 175.972 175.328 -0.134 0.000 1.068 21 H CA 1.403 57.429 56.048 -0.037 0.000 1.275 21 H CB 0.043 29.790 29.762 -0.025 0.000 1.375 21 H HN 0.379 nan 8.280 nan 0.000 0.563 22 E N 0.144 119.949 120.200 -0.658 0.000 2.476 22 E HA 0.131 4.480 4.350 -0.001 0.000 0.199 22 E C 1.153 177.284 176.600 -0.782 0.000 1.021 22 E CA 0.408 56.331 56.400 -0.797 0.000 0.907 22 E CB 0.958 30.051 29.700 -1.011 0.000 0.974 22 E HN 0.764 nan 8.360 nan 0.000 0.489 23 G N 1.451 109.935 108.800 -0.526 0.000 2.131 23 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 23 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 23 G C -0.396 174.257 174.900 -0.412 0.000 0.990 23 G CA -0.206 44.636 45.100 -0.430 0.000 0.671 23 G HN 0.109 nan 8.290 nan 0.000 0.521 24 Y N -0.290 119.858 120.300 -0.254 0.000 2.361 24 Y HA 0.653 5.202 4.550 -0.001 0.000 0.332 24 Y C 0.631 176.357 175.900 -0.290 0.000 1.101 24 Y CA -2.247 55.698 58.100 -0.259 0.000 1.137 24 Y CB 0.545 38.923 38.460 -0.137 0.000 1.207 24 Y HN 0.156 nan 8.280 nan 0.000 0.463 25 Y N 1.439 121.781 120.300 0.069 0.000 2.526 25 Y HA 0.330 4.879 4.550 -0.001 0.000 0.330 25 Y C 0.708 176.527 175.900 -0.136 0.000 1.156 25 Y CA 0.180 58.245 58.100 -0.058 0.000 1.419 25 Y CB 0.445 38.896 38.460 -0.016 0.000 1.250 25 Y HN 0.535 nan 8.280 nan 0.000 0.540 26 T N 4.162 118.627 114.554 -0.148 0.000 2.787 26 T HA 0.726 5.076 4.350 -0.001 0.000 0.297 26 T C -1.292 173.260 174.700 -0.246 0.000 1.221 26 T CA -0.705 61.244 62.100 -0.253 0.000 1.006 26 T CB 2.085 70.628 68.868 -0.542 0.000 1.328 26 T HN 0.540 nan 8.240 nan 0.000 0.509 27 I N -0.948 119.638 120.570 0.026 0.000 3.099 27 I HA 0.530 4.699 4.170 -0.001 0.000 0.308 27 I C 0.402 176.684 176.117 0.275 0.000 1.405 27 I CA 0.399 61.828 61.300 0.215 0.000 0.953 27 I CB 1.460 39.556 38.000 0.159 0.000 1.324 27 I HN 0.959 nan 8.210 nan 0.000 0.495 28 G N 3.410 112.359 108.800 0.249 0.000 2.556 28 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.283 28 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.283 28 G C -0.225 174.772 174.900 0.163 0.000 1.177 28 G CA 0.313 45.516 45.100 0.171 0.000 0.978 28 G HN 0.765 nan 8.290 nan 0.000 0.554 29 I N 2.621 123.256 120.570 0.108 0.000 2.318 29 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 29 I C 1.383 177.623 176.117 0.204 0.000 1.127 29 I CA 0.818 62.114 61.300 -0.006 0.000 1.243 29 I CB 0.235 37.955 38.000 -0.466 0.000 1.498 29 I HN 1.829 nan 8.210 nan 0.000 0.535 30 G N 2.899 111.865 108.800 0.277 0.000 2.176 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.252 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.252 30 G C 0.146 175.201 174.900 0.259 0.000 1.024 30 G CA -0.040 45.258 45.100 0.331 0.000 0.755 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.352 118.814 119.070 0.160 0.000 2.846 31 H HA 0.515 5.070 4.556 -0.001 0.000 0.278 31 H C 0.709 176.053 175.328 0.026 0.000 1.117 31 H CA -0.724 55.372 56.048 0.080 0.000 1.406 31 H CB 0.444 30.267 29.762 0.103 0.000 1.445 31 H HN 0.413 nan 8.280 nan 0.000 0.469 32 L N 5.680 126.700 121.223 -0.338 0.000 2.462 32 L HA 0.083 4.422 4.340 -0.001 0.000 0.272 32 L C -0.219 176.535 176.870 -0.194 0.000 1.166 32 L CA 0.423 55.141 54.840 -0.204 0.000 0.880 32 L CB 0.313 42.265 42.059 -0.178 0.000 1.142 32 L HN 0.853 nan 8.230 nan 0.000 0.473 33 L N 3.201 124.413 121.223 -0.019 0.000 2.200 33 L HA 0.258 4.598 4.340 -0.001 0.000 0.200 33 L C 0.831 177.705 176.870 0.006 0.000 1.072 33 L CA 0.748 55.615 54.840 0.045 0.000 0.787 33 L CB -0.003 42.111 42.059 0.092 0.000 0.957 33 L HN 0.816 nan 8.230 nan 0.000 0.459 34 T N -1.872 112.692 114.554 0.016 0.000 2.827 34 T HA 0.193 4.542 4.350 -0.001 0.000 0.328 34 T C -0.477 174.182 174.700 -0.067 0.000 1.598 34 T CA -0.671 61.418 62.100 -0.018 0.000 1.043 34 T CB 1.382 70.275 68.868 0.043 0.000 1.447 34 T HN -0.004 nan 8.240 nan 0.000 0.491 35 K N 1.023 121.296 120.400 -0.212 0.000 2.393 35 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 35 K C 0.972 177.522 176.600 -0.084 0.000 1.026 35 K CA -0.106 55.926 56.287 -0.425 0.000 1.064 35 K CB 0.369 32.419 32.500 -0.751 0.000 0.833 35 K HN 0.419 nan 8.250 nan 0.000 0.521 36 S N 2.294 118.001 115.700 0.013 0.000 2.576 36 S HA 0.111 4.580 4.470 -0.001 0.000 0.276 36 S C -1.751 172.959 174.600 0.183 0.000 1.339 36 S CA -1.329 56.919 58.200 0.080 0.000 1.039 36 S CB 0.803 64.043 63.200 0.066 0.000 0.902 36 S HN -0.065 nan 8.310 nan 0.000 0.516 37 P HA 0.089 nan 4.420 nan 0.000 0.241 37 P C 0.076 177.552 177.300 0.293 0.000 1.191 37 P CA 0.234 63.444 63.100 0.183 0.000 0.771 37 P CB 0.004 31.763 31.700 0.099 0.000 0.929 38 S N 0.303 116.132 115.700 0.215 0.000 2.474 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.276 38 S C 1.068 175.693 174.600 0.040 0.000 1.227 38 S CA -0.656 57.621 58.200 0.127 0.000 1.050 38 S CB 0.019 63.251 63.200 0.053 0.000 0.939 38 S HN -0.088 nan 8.310 nan 0.000 0.490 39 L N 6.172 127.361 121.223 -0.056 0.000 2.201 39 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 39 L C 1.764 178.485 176.870 -0.249 0.000 1.105 39 L CA 1.681 56.294 54.840 -0.379 0.000 0.775 39 L CB -0.375 41.527 42.059 -0.262 0.000 0.913 39 L HN 0.658 nan 8.230 nan 0.000 0.440 40 N N 0.275 118.908 118.700 -0.112 0.000 2.270 40 N HA -0.100 4.639 4.740 -0.001 0.000 0.181 40 N C 1.842 177.309 175.510 -0.072 0.000 1.016 40 N CA 1.297 54.300 53.050 -0.078 0.000 0.870 40 N CB -0.276 38.189 38.487 -0.037 0.000 0.979 40 N HN 0.521 nan 8.380 nan 0.000 0.431 41 A N 1.325 124.110 122.820 -0.058 0.000 1.930 41 A HA 0.075 4.394 4.320 -0.001 0.000 0.217 41 A C 2.401 179.953 177.584 -0.054 0.000 1.175 41 A CA 1.693 53.711 52.037 -0.033 0.000 0.627 41 A CB -0.607 18.396 19.000 0.006 0.000 0.815 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 A N -0.466 122.277 122.820 -0.128 0.000 1.930 42 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 42 A C 2.086 179.602 177.584 -0.114 0.000 1.175 42 A CA 1.781 53.733 52.037 -0.141 0.000 0.627 42 A CB -0.352 18.420 19.000 -0.380 0.000 0.815 42 A HN 0.501 nan 8.150 nan 0.000 0.443 43 K N -0.225 120.094 120.400 -0.135 0.000 2.097 43 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 43 K C 2.463 179.034 176.600 -0.047 0.000 1.049 43 K CA 1.442 57.678 56.287 -0.086 0.000 0.933 43 K CB -0.146 32.303 32.500 -0.086 0.000 0.717 43 K HN 0.522 nan 8.250 nan 0.000 0.442 44 S N 0.689 116.364 115.700 -0.042 0.000 2.368 44 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 44 S C 1.752 176.345 174.600 -0.012 0.000 1.029 44 S CA 1.007 59.193 58.200 -0.023 0.000 0.988 44 S CB -0.118 63.071 63.200 -0.019 0.000 0.838 44 S HN 0.181 nan 8.310 nan 0.000 0.462 45 E N 0.984 121.179 120.200 -0.009 0.000 2.077 45 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 45 E C 2.067 178.678 176.600 0.019 0.000 0.989 45 E CA 0.859 57.267 56.400 0.012 0.000 0.800 45 E CB -0.662 29.053 29.700 0.025 0.000 0.746 45 E HN 0.494 nan 8.360 nan 0.000 0.452 46 L N 1.959 123.188 121.223 0.009 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.489 178.355 176.870 -0.006 0.000 1.073 46 L CA 1.926 56.770 54.840 0.006 0.000 0.745 46 L CB -0.565 41.494 42.059 -0.001 0.000 0.894 46 L HN -0.079 nan 8.230 nan 0.000 0.432 47 D N -0.394 120.001 120.400 -0.009 0.000 2.144 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.199 47 D C 2.126 178.423 176.300 -0.007 0.000 0.984 47 D CA 1.497 55.492 54.000 -0.009 0.000 0.834 47 D CB -0.114 40.680 40.800 -0.010 0.000 0.955 47 D HN 0.451 nan 8.370 nan 0.000 0.465 48 K N 0.727 121.126 120.400 -0.003 0.000 2.057 48 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 48 K C 1.972 178.572 176.600 -0.000 0.000 1.049 48 K CA 1.388 57.675 56.287 0.000 0.000 0.931 48 K CB -0.051 32.451 32.500 0.004 0.000 0.714 48 K HN 0.029 nan 8.250 nan 0.000 0.440 49 A N 1.075 123.895 122.820 -0.001 0.000 1.930 49 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 49 A C 2.019 179.586 177.584 -0.029 0.000 1.175 49 A CA 1.125 53.153 52.037 -0.015 0.000 0.627 49 A CB -0.302 18.678 19.000 -0.034 0.000 0.815 49 A HN 0.323 nan 8.150 nan 0.000 0.443 50 I N -1.483 119.071 120.570 -0.026 0.000 2.703 50 I HA 0.089 4.258 4.170 -0.001 0.000 0.259 50 I C 1.844 177.954 176.117 -0.012 0.000 1.151 50 I CA 1.490 62.776 61.300 -0.022 0.000 1.470 50 I CB -1.418 36.570 38.000 -0.020 0.000 1.112 50 I HN 0.534 nan 8.210 nan 0.000 0.437 51 G N 2.582 111.376 108.800 -0.009 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.367 175.264 174.900 -0.005 0.000 1.000 51 G CA 0.413 45.509 45.100 -0.006 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.879 118.618 120.500 -0.006 0.000 2.733 52 R HA 0.531 4.871 4.340 -0.001 0.000 0.272 52 R C -1.027 175.270 176.300 -0.005 0.000 1.029 52 R CA -0.892 55.205 56.100 -0.005 0.000 0.888 52 R CB 0.259 30.557 30.300 -0.003 0.000 1.251 52 R HN 0.027 nan 8.270 nan 0.000 0.464 53 N N 0.550 119.247 118.700 -0.005 0.000 2.415 53 N HA 0.038 4.778 4.740 -0.001 0.000 0.250 53 N C 0.641 176.149 175.510 -0.005 0.000 1.127 53 N CA 0.231 53.277 53.050 -0.006 0.000 0.945 53 N CB 1.204 39.688 38.487 -0.005 0.000 1.196 53 N HN 0.674 nan 8.380 nan 0.000 0.499 54 T N 0.304 114.854 114.554 -0.006 0.000 3.031 54 T HA 0.032 4.381 4.350 -0.001 0.000 0.254 54 T C 1.004 175.702 174.700 -0.003 0.000 1.060 54 T CA 0.192 62.290 62.100 -0.003 0.000 1.135 54 T CB -0.102 68.764 68.868 -0.003 0.000 0.896 54 T HN 0.527 nan 8.240 nan 0.000 0.472 55 N N 0.938 119.633 118.700 -0.008 0.000 2.741 55 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 55 N C 0.930 176.436 175.510 -0.007 0.000 1.112 55 N CA 1.557 54.602 53.050 -0.008 0.000 0.750 55 N CB -1.589 36.896 38.487 -0.003 0.000 1.119 55 N HN 1.239 nan 8.380 nan 0.000 0.561 56 G N -2.895 105.900 108.800 -0.009 0.000 2.159 56 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.256 56 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.256 56 G C -0.155 174.759 174.900 0.023 0.000 0.977 56 G CA 0.369 45.468 45.100 -0.002 0.000 0.652 56 G HN 0.967 nan 8.290 nan 0.000 0.531 57 V N 1.500 121.426 119.914 0.019 0.000 2.638 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.306 57 V C 0.387 176.494 176.094 0.023 0.000 1.052 57 V CA -0.412 61.904 62.300 0.028 0.000 0.885 57 V CB 1.857 33.694 31.823 0.023 0.000 0.999 57 V HN 0.792 nan 8.190 nan 0.000 0.424 58 I N 0.792 121.380 120.570 0.030 0.000 3.145 58 I HA 0.899 5.068 4.170 -0.001 0.000 0.313 58 I C 0.145 176.276 176.117 0.023 0.000 1.122 58 I CA -0.641 60.673 61.300 0.023 0.000 0.987 58 I CB 2.555 40.569 38.000 0.023 0.000 1.236 58 I HN 0.650 nan 8.210 nan 0.000 0.453 59 T N -0.903 113.662 114.554 0.018 0.000 2.881 59 T HA 0.306 4.655 4.350 -0.001 0.000 0.278 59 T C 0.784 175.497 174.700 0.022 0.000 0.982 59 T CA -0.419 61.691 62.100 0.017 0.000 0.989 59 T CB 1.722 70.597 68.868 0.012 0.000 1.058 59 T HN 0.935 nan 8.240 nan 0.000 0.529 60 K N 0.221 120.633 120.400 0.019 0.000 2.057 60 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 60 K C 1.431 178.049 176.600 0.029 0.000 1.049 60 K CA 1.845 58.146 56.287 0.022 0.000 0.931 60 K CB -0.362 32.147 32.500 0.014 0.000 0.714 60 K HN 0.633 nan 8.250 nan 0.000 0.440 61 D N 0.984 121.397 120.400 0.022 0.000 2.104 61 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 61 D C 1.806 178.125 176.300 0.032 0.000 0.994 61 D CA 1.292 55.306 54.000 0.024 0.000 0.830 61 D CB -0.128 40.680 40.800 0.013 0.000 0.959 61 D HN 0.404 nan 8.370 nan 0.000 0.452 62 E N 0.672 120.887 120.200 0.025 0.000 2.051 62 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 62 E C 2.143 178.764 176.600 0.036 0.000 0.991 62 E CA 1.031 57.444 56.400 0.022 0.000 0.799 62 E CB -0.088 29.618 29.700 0.011 0.000 0.748 62 E HN 0.192 nan 8.360 nan 0.000 0.449 63 A N 1.437 124.285 122.820 0.047 0.000 1.940 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 63 A C 1.908 179.574 177.584 0.136 0.000 1.176 63 A CA 1.595 53.675 52.037 0.072 0.000 0.631 63 A CB -0.421 18.616 19.000 0.061 0.000 0.814 63 A HN 0.186 nan 8.150 nan 0.000 0.446 64 E N -0.862 119.416 120.200 0.130 0.000 2.208 64 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 64 E C 2.023 178.747 176.600 0.205 0.000 0.988 64 E CA 1.153 57.679 56.400 0.210 0.000 0.828 64 E CB -0.048 29.734 29.700 0.138 0.000 0.763 64 E HN 0.652 nan 8.360 nan 0.000 0.478 65 K N 0.907 121.378 120.400 0.119 0.000 2.062 65 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 65 K C 2.039 178.706 176.600 0.113 0.000 1.051 65 K CA 0.632 56.972 56.287 0.088 0.000 0.941 65 K CB 0.047 32.572 32.500 0.043 0.000 0.719 65 K HN 0.032 nan 8.250 nan 0.000 0.440 66 L N 0.165 121.446 121.223 0.098 0.000 2.042 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.358 179.394 176.870 0.276 0.000 1.076 66 L CA 1.122 56.004 54.840 0.069 0.000 0.749 66 L CB -0.539 41.453 42.059 -0.111 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.461 121.518 119.950 0.178 0.000 2.095 67 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 67 F C 2.496 178.493 175.800 0.328 0.000 1.104 67 F CA 1.486 59.664 58.000 0.296 0.000 1.232 67 F CB -0.616 38.539 39.000 0.259 0.000 0.987 67 F HN 0.131 nan 8.300 nan 0.000 0.475 68 N N 0.456 119.276 118.700 0.200 0.000 2.104 68 N HA -0.215 4.525 4.740 -0.001 0.000 0.190 68 N C 1.839 177.414 175.510 0.109 0.000 1.024 68 N CA 1.748 54.873 53.050 0.125 0.000 0.853 68 N CB -0.532 38.001 38.487 0.076 0.000 1.008 68 N HN 0.536 nan 8.380 nan 0.000 0.424 69 Q N 0.413 120.284 119.800 0.118 0.000 2.079 69 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 69 Q C 1.190 177.254 176.000 0.107 0.000 0.974 69 Q CA 1.042 56.902 55.803 0.095 0.000 0.840 69 Q CB -0.001 28.788 28.738 0.085 0.000 0.898 69 Q HN 0.302 nan 8.270 nan 0.000 0.430 70 D N -0.061 120.446 120.400 0.179 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 70 D C 1.930 178.346 176.300 0.193 0.000 0.984 70 D CA 0.828 54.927 54.000 0.164 0.000 0.834 70 D CB -0.030 40.924 40.800 0.256 0.000 0.955 70 D HN 0.042 nan 8.370 nan 0.000 0.465 71 V N 0.742 120.754 119.914 0.163 0.000 2.358 71 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 71 V C 2.057 178.143 176.094 -0.014 0.000 1.047 71 V CA 1.678 63.974 62.300 -0.007 0.000 1.035 71 V CB -0.435 31.083 31.823 -0.507 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.211 120.621 120.400 0.017 0.000 2.123 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 72 D C 2.123 178.421 176.300 -0.003 0.000 0.992 72 D CA 1.541 55.549 54.000 0.013 0.000 0.833 72 D CB -0.129 40.691 40.800 0.033 0.000 0.954 72 D HN 0.392 nan 8.370 nan 0.000 0.455 73 A N 0.335 123.159 122.820 0.007 0.000 1.933 73 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 73 A C 2.337 179.902 177.584 -0.032 0.000 1.175 73 A CA 2.055 54.083 52.037 -0.014 0.000 0.628 73 A CB -1.028 17.962 19.000 -0.017 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 A N -0.465 122.348 122.820 -0.012 0.000 1.908 74 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 74 A C 2.238 179.783 177.584 -0.065 0.000 1.181 74 A CA 1.916 53.946 52.037 -0.012 0.000 0.627 74 A CB -0.982 18.076 19.000 0.097 0.000 0.818 74 A HN 0.416 nan 8.150 nan 0.000 0.445 75 V N 0.357 120.223 119.914 -0.079 0.000 2.295 75 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 75 V C 2.631 178.631 176.094 -0.157 0.000 1.049 75 V CA 2.136 64.345 62.300 -0.151 0.000 1.024 75 V CB -0.863 30.892 31.823 -0.112 0.000 0.648 75 V HN 0.512 nan 8.190 nan 0.000 0.447 76 R N 0.381 120.825 120.500 -0.094 0.000 2.120 76 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 76 R C 2.458 178.707 176.300 -0.085 0.000 1.123 76 R CA 1.401 57.453 56.100 -0.080 0.000 0.975 76 R CB -0.887 29.384 30.300 -0.049 0.000 0.866 76 R HN 0.596 nan 8.270 nan 0.000 0.446 77 G N 1.474 110.225 108.800 -0.082 0.000 2.422 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 77 G C 1.511 176.356 174.900 -0.091 0.000 1.146 77 G CA 0.413 45.468 45.100 -0.074 0.000 0.769 77 G HN 0.167 nan 8.290 nan 0.000 0.547 78 I N 0.463 120.948 120.570 -0.141 0.000 2.202 78 I HA -0.099 4.070 4.170 -0.001 0.000 0.242 78 I C 2.551 178.564 176.117 -0.173 0.000 1.091 78 I CA 0.710 61.901 61.300 -0.181 0.000 1.368 78 I CB -0.151 37.642 38.000 -0.345 0.000 1.058 78 I HN 0.117 nan 8.210 nan 0.000 0.410 79 L N -0.144 120.964 121.223 -0.191 0.000 2.201 79 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 79 L C 2.535 179.367 176.870 -0.063 0.000 1.105 79 L CA 1.052 55.817 54.840 -0.124 0.000 0.775 79 L CB -0.644 41.348 42.059 -0.112 0.000 0.913 79 L HN 0.149 nan 8.230 nan 0.000 0.440 80 R N -0.271 120.194 120.500 -0.058 0.000 2.161 80 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 80 R C 0.854 177.138 176.300 -0.027 0.000 1.055 80 R CA 0.076 56.154 56.100 -0.036 0.000 0.996 80 R CB -0.123 30.155 30.300 -0.037 0.000 0.901 80 R HN 0.287 nan 8.270 nan 0.000 0.456 81 N N 0.859 119.540 118.700 -0.032 0.000 2.430 81 N HA 0.043 4.782 4.740 -0.001 0.000 0.265 81 N C 0.438 175.944 175.510 -0.006 0.000 1.100 81 N CA 0.102 53.141 53.050 -0.018 0.000 0.961 81 N CB 1.671 40.145 38.487 -0.022 0.000 1.075 81 N HN 0.063 nan 8.380 nan 0.000 0.478 82 A N 4.399 127.219 122.820 -0.001 0.000 2.019 82 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 82 A C 1.858 179.450 177.584 0.013 0.000 1.164 82 A CA 1.447 53.488 52.037 0.006 0.000 0.644 82 A CB 0.014 19.016 19.000 0.005 0.000 0.805 82 A HN 0.741 nan 8.150 nan 0.000 0.449 83 K N -0.856 119.551 120.400 0.013 0.000 2.284 83 K HA 0.304 4.623 4.320 -0.001 0.000 0.198 83 K C 1.549 178.166 176.600 0.028 0.000 1.048 83 K CA 0.389 56.688 56.287 0.019 0.000 0.987 83 K CB 0.015 32.526 32.500 0.019 0.000 0.800 83 K HN 0.426 nan 8.250 nan 0.000 0.486 84 L N 0.411 121.649 121.223 0.025 0.000 2.253 84 L HA 0.050 4.389 4.340 -0.001 0.000 0.205 84 L C 2.377 179.294 176.870 0.079 0.000 1.078 84 L CA 0.631 55.495 54.840 0.040 0.000 0.805 84 L CB -0.206 41.857 42.059 0.006 0.000 0.963 84 L HN 0.078 nan 8.230 nan 0.000 0.459 85 K N 0.755 121.187 120.400 0.052 0.000 2.032 85 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 85 K C -0.550 176.131 176.600 0.136 0.000 1.048 85 K CA 1.628 57.967 56.287 0.086 0.000 0.927 85 K CB -0.750 31.774 32.500 0.040 0.000 0.712 85 K HN 0.166 nan 8.250 nan 0.000 0.441 86 P HA -0.111 nan 4.420 nan 0.000 0.217 86 P C 1.497 178.848 177.300 0.085 0.000 1.150 86 P CA 0.977 64.121 63.100 0.074 0.000 0.832 86 P CB -0.003 31.723 31.700 0.044 0.000 0.787 87 V N -1.061 118.911 119.914 0.097 0.000 2.270 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.460 178.631 176.094 0.129 0.000 1.043 87 V CA 1.635 63.992 62.300 0.096 0.000 1.014 87 V CB -1.626 30.250 31.823 0.087 0.000 0.645 87 V HN -0.028 nan 8.190 nan 0.000 0.447 88 Y N 1.660 121.987 120.300 0.044 0.000 2.102 88 Y HA -0.314 4.235 4.550 -0.003 0.000 0.280 88 Y C 2.358 178.286 175.900 0.047 0.000 1.178 88 Y CA 2.203 60.333 58.100 0.049 0.000 1.146 88 Y CB -0.444 38.035 38.460 0.031 0.000 0.968 88 Y HN 0.307 nan 8.280 nan 0.000 0.504 89 D N -0.946 119.525 120.400 0.117 0.000 2.178 89 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 89 D C 2.404 178.694 176.300 -0.016 0.000 0.980 89 D CA 1.596 55.622 54.000 0.043 0.000 0.842 89 D CB -0.408 40.452 40.800 0.101 0.000 0.948 89 D HN 0.509 nan 8.370 nan 0.000 0.472 90 S N -0.654 115.053 115.700 0.010 0.000 2.489 90 S HA 0.015 4.484 4.470 -0.001 0.000 0.228 90 S C 1.104 175.721 174.600 0.028 0.000 0.995 90 S CA -0.052 58.161 58.200 0.023 0.000 0.934 90 S CB -0.114 63.109 63.200 0.039 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.166 123.378 121.223 -0.019 0.000 2.454 91 L HA 0.421 4.760 4.340 -0.001 0.000 0.256 91 L C 0.277 177.096 176.870 -0.085 0.000 1.136 91 L CA -0.871 53.965 54.840 -0.008 0.000 0.804 91 L CB 0.479 42.519 42.059 -0.032 0.000 1.181 91 L HN 0.352 nan 8.230 nan 0.000 0.469 92 D N -0.312 120.041 120.400 -0.078 0.000 2.423 92 D HA 0.347 4.986 4.640 -0.001 0.000 0.255 92 D C 0.797 177.003 176.300 -0.157 0.000 1.174 92 D CA -0.175 53.763 54.000 -0.104 0.000 1.008 92 D CB 1.057 41.795 40.800 -0.103 0.000 1.101 92 D HN 0.526 nan 8.370 nan 0.000 0.516 93 A N 0.261 123.006 122.820 -0.124 0.000 1.917 93 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 93 A C 2.125 179.612 177.584 -0.162 0.000 1.182 93 A CA 1.757 53.731 52.037 -0.105 0.000 0.633 93 A CB -1.141 17.848 19.000 -0.019 0.000 0.819 93 A HN 0.436 nan 8.150 nan 0.000 0.448 94 V N -0.285 119.459 119.914 -0.283 0.000 2.307 94 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 94 V C 2.590 178.359 176.094 -0.541 0.000 1.045 94 V CA 2.144 64.097 62.300 -0.577 0.000 1.024 94 V CB -0.789 30.560 31.823 -0.790 0.000 0.651 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N -0.314 119.948 120.500 -0.398 0.000 2.148 95 R HA -0.063 4.276 4.340 -0.001 0.000 0.227 95 R C 2.502 178.689 176.300 -0.188 0.000 1.103 95 R CA 0.979 56.892 56.100 -0.311 0.000 0.983 95 R CB -0.286 29.910 30.300 -0.175 0.000 0.874 95 R HN 0.467 nan 8.270 nan 0.000 0.451 96 R N 0.309 120.697 120.500 -0.187 0.000 2.120 96 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 96 R C 2.265 178.565 176.300 -0.001 0.000 1.123 96 R CA 1.354 57.372 56.100 -0.135 0.000 0.975 96 R CB -0.282 29.826 30.300 -0.320 0.000 0.866 96 R HN 0.194 nan 8.270 nan 0.000 0.446 97 A N 1.056 123.820 122.820 -0.094 0.000 1.933 97 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 97 A C 2.338 179.829 177.584 -0.154 0.000 1.175 97 A CA 1.624 53.621 52.037 -0.066 0.000 0.628 97 A CB -0.559 18.451 19.000 0.018 0.000 0.814 97 A HN 0.396 nan 8.150 nan 0.000 0.444 98 A N -0.589 122.025 122.820 -0.343 0.000 1.902 98 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 98 A C 2.105 179.513 177.584 -0.294 0.000 1.181 98 A CA 1.683 53.395 52.037 -0.541 0.000 0.623 98 A CB -0.573 17.625 19.000 -1.337 0.000 0.818 98 A HN 0.594 nan 8.150 nan 0.000 0.443 99 L N 0.093 121.297 121.223 -0.033 0.000 2.017 99 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 99 L C 2.250 179.178 176.870 0.098 0.000 1.073 99 L CA 1.742 56.707 54.840 0.208 0.000 0.745 99 L CB -0.504 41.750 42.059 0.324 0.000 0.894 99 L HN 0.445 nan 8.230 nan 0.000 0.432 100 I N -0.285 120.335 120.570 0.085 0.000 2.208 100 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 100 I C 2.401 178.537 176.117 0.031 0.000 1.097 100 I CA 1.498 62.824 61.300 0.042 0.000 1.363 100 I CB -0.642 37.368 38.000 0.016 0.000 1.051 100 I HN 0.454 nan 8.210 nan 0.000 0.413 101 N N 1.347 120.036 118.700 -0.018 0.000 2.061 101 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 101 N C 1.913 177.465 175.510 0.069 0.000 1.030 101 N CA 1.940 54.989 53.050 -0.002 0.000 0.856 101 N CB -0.119 38.355 38.487 -0.021 0.000 1.023 101 N HN 0.313 nan 8.380 nan 0.000 0.424 102 M N -0.218 119.382 119.600 0.001 0.000 2.132 102 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 102 M C 2.200 178.448 176.300 -0.087 0.000 1.065 102 M CA 0.905 56.135 55.300 -0.116 0.000 1.122 102 M CB -0.113 32.309 32.600 -0.297 0.000 1.365 102 M HN -0.064 nan 8.290 nan 0.000 0.411 103 V N -0.010 119.887 119.914 -0.029 0.000 2.407 103 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 103 V C 2.117 178.238 176.094 0.045 0.000 1.055 103 V CA 1.747 64.033 62.300 -0.022 0.000 1.049 103 V CB -0.851 30.957 31.823 -0.024 0.000 0.662 103 V HN 0.361 nan 8.190 nan 0.000 0.455 104 F N 0.765 120.685 119.950 -0.050 0.000 2.134 104 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 104 F C 2.606 178.409 175.800 0.004 0.000 1.097 104 F CA 2.413 60.406 58.000 -0.012 0.000 1.264 104 F CB -0.150 38.860 39.000 0.017 0.000 1.001 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N 0.118 120.080 119.800 0.270 0.000 2.083 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 105 Q C 1.825 177.851 176.000 0.044 0.000 0.969 105 Q CA 1.888 57.799 55.803 0.179 0.000 0.838 105 Q CB -0.068 28.793 28.738 0.205 0.000 0.900 105 Q HN 0.625 nan 8.270 nan 0.000 0.436 106 M N -2.463 117.123 119.600 -0.024 0.000 2.306 106 M HA 0.429 4.909 4.480 -0.001 0.000 0.292 106 M C 0.357 176.628 176.300 -0.050 0.000 1.018 106 M CA 0.373 55.653 55.300 -0.034 0.000 1.007 106 M CB 1.448 34.011 32.600 -0.062 0.000 1.510 106 M HN 0.099 nan 8.290 nan 0.000 0.537 107 G N 1.977 110.737 108.800 -0.068 0.000 2.733 107 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 107 G C -0.054 174.810 174.900 -0.060 0.000 1.373 107 G CA 0.076 45.135 45.100 -0.068 0.000 0.838 107 G HN 0.563 nan 8.290 nan 0.000 0.588 108 E N -0.409 119.759 120.200 -0.053 0.000 2.049 108 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 108 E C 2.539 179.121 176.600 -0.029 0.000 1.007 108 E CA 2.199 58.572 56.400 -0.045 0.000 0.809 108 E CB -0.175 29.500 29.700 -0.042 0.000 0.749 108 E HN 0.617 nan 8.360 nan 0.000 0.450 109 T N -0.430 114.112 114.554 -0.020 0.000 2.788 109 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 109 T C 1.587 176.303 174.700 0.027 0.000 1.044 109 T CA 1.146 63.247 62.100 0.002 0.000 1.139 109 T CB -0.464 68.404 68.868 -0.001 0.000 0.867 109 T HN 0.412 nan 8.240 nan 0.000 0.454 110 G N 0.885 109.699 108.800 0.022 0.000 2.404 110 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 110 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 110 G C 1.679 176.629 174.900 0.083 0.000 1.174 110 G CA 0.877 46.019 45.100 0.071 0.000 0.780 110 G HN 0.446 nan 8.290 nan 0.000 0.537 111 V N 1.633 121.511 119.914 -0.060 0.000 2.427 111 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 111 V C 3.278 179.388 176.094 0.027 0.000 1.051 111 V CA 1.758 63.968 62.300 -0.151 0.000 1.048 111 V CB -0.846 30.848 31.823 -0.215 0.000 0.666 111 V HN 0.449 nan 8.190 nan 0.000 0.456 112 A N 0.710 123.554 122.820 0.040 0.000 2.070 112 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 112 A C 2.260 179.903 177.584 0.099 0.000 1.159 112 A CA 1.622 53.693 52.037 0.056 0.000 0.656 112 A CB -0.852 18.164 19.000 0.027 0.000 0.800 112 A HN 0.559 nan 8.150 nan 0.000 0.453 113 G N -2.086 106.807 108.800 0.155 0.000 2.712 113 G HA2 0.123 4.082 3.960 -0.001 0.000 0.212 113 G HA3 0.123 4.082 3.960 -0.001 0.000 0.212 113 G C 0.339 175.315 174.900 0.128 0.000 1.142 113 G CA -0.066 45.111 45.100 0.130 0.000 0.789 113 G HN 0.358 nan 8.290 nan 0.000 0.535 114 F N 2.383 122.317 119.950 -0.027 0.000 2.705 114 F HA 0.231 4.756 4.527 -0.002 0.000 0.355 114 F C 2.000 177.782 175.800 -0.031 0.000 1.172 114 F CA -0.402 57.581 58.000 -0.028 0.000 1.332 114 F CB -0.455 38.511 39.000 -0.057 0.000 1.621 114 F HN -0.070 nan 8.300 nan 0.000 0.605 115 T N -0.271 114.320 114.554 0.063 0.000 2.597 115 T HA -0.270 4.080 4.350 -0.001 0.000 0.267 115 T C 2.062 176.772 174.700 0.017 0.000 1.053 115 T CA 1.950 64.068 62.100 0.031 0.000 1.165 115 T CB -0.083 68.786 68.868 0.003 0.000 0.863 115 T HN 0.381 nan 8.240 nan 0.000 0.427 116 N N 1.184 119.883 118.700 -0.002 0.000 2.084 116 N HA -0.053 4.687 4.740 -0.001 0.000 0.190 116 N C 2.225 177.737 175.510 0.003 0.000 1.030 116 N CA 1.336 54.380 53.050 -0.009 0.000 0.849 116 N CB -0.632 37.840 38.487 -0.024 0.000 1.012 116 N HN 0.323 nan 8.380 nan 0.000 0.423 117 S N 1.744 117.467 115.700 0.038 0.000 2.383 117 S HA -0.019 4.450 4.470 -0.001 0.000 0.229 117 S C 2.214 176.804 174.600 -0.016 0.000 1.030 117 S CA 0.661 58.881 58.200 0.033 0.000 1.002 117 S CB -0.375 62.894 63.200 0.114 0.000 0.829 117 S HN 0.244 nan 8.310 nan 0.000 0.467 118 L N 0.841 122.072 121.223 0.013 0.000 2.042 118 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 118 L C 2.894 179.751 176.870 -0.022 0.000 1.076 118 L CA 1.320 56.155 54.840 -0.009 0.000 0.749 118 L CB -0.430 41.643 42.059 0.023 0.000 0.893 118 L HN 0.247 nan 8.230 nan 0.000 0.432 119 R N -0.278 120.210 120.500 -0.020 0.000 2.081 119 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 119 R C 2.318 178.580 176.300 -0.064 0.000 1.131 119 R CA 1.503 57.583 56.100 -0.034 0.000 0.960 119 R CB -0.152 30.130 30.300 -0.029 0.000 0.856 119 R HN 0.337 nan 8.270 nan 0.000 0.436 120 M N 0.112 119.670 119.600 -0.070 0.000 2.200 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 120 M C 2.114 178.321 176.300 -0.154 0.000 1.066 120 M CA 1.351 56.587 55.300 -0.108 0.000 1.127 120 M CB -0.065 32.486 32.600 -0.081 0.000 1.379 120 M HN 0.130 nan 8.290 nan 0.000 0.420 121 L N -0.343 120.819 121.223 -0.101 0.000 2.027 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.206 121 L C 2.636 179.467 176.870 -0.065 0.000 1.074 121 L CA 1.459 56.272 54.840 -0.045 0.000 0.745 121 L CB -0.688 41.341 42.059 -0.050 0.000 0.898 121 L HN 0.355 nan 8.230 nan 0.000 0.433 122 Q N 0.207 119.975 119.800 -0.054 0.000 2.135 122 Q HA -0.271 4.068 4.340 -0.001 0.000 0.204 122 Q C 1.999 177.931 176.000 -0.113 0.000 0.981 122 Q CA 1.718 57.494 55.803 -0.045 0.000 0.856 122 Q CB 0.020 28.742 28.738 -0.027 0.000 0.902 122 Q HN 0.519 nan 8.270 nan 0.000 0.425 123 Q N -0.240 119.458 119.800 -0.171 0.000 2.444 123 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 123 Q C -0.344 175.424 176.000 -0.387 0.000 0.948 123 Q CA 0.468 56.141 55.803 -0.216 0.000 0.946 123 Q CB 0.382 29.013 28.738 -0.177 0.000 1.027 123 Q HN 0.255 nan 8.270 nan 0.000 0.513 124 K N -0.167 119.846 120.400 -0.645 0.000 3.291 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.290 124 K C -0.630 175.115 176.600 -1.425 0.000 1.235 124 K CA 0.497 55.947 56.287 -1.395 0.000 0.848 124 K CB -1.346 30.670 32.500 -0.806 0.000 1.295 124 K HN 0.213 nan 8.250 nan 0.000 0.497 125 R N 0.560 120.569 120.500 -0.819 0.000 3.657 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.220 125 R C 0.674 176.811 176.300 -0.273 0.000 1.548 125 R CA -0.311 55.509 56.100 -0.465 0.000 1.465 125 R CB -0.307 29.842 30.300 -0.252 0.000 1.330 125 R HN 0.276 nan 8.270 nan 0.000 0.707 126 W N 0.566 121.862 121.300 -0.007 0.000 2.335 126 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 126 W C 1.017 177.543 176.519 0.013 0.000 1.213 126 W CA 0.760 58.109 57.345 0.007 0.000 1.274 126 W CB -0.129 29.350 29.460 0.032 0.000 1.148 126 W HN 0.385 nan 8.180 nan 0.000 0.498 127 D N 0.180 120.699 120.400 0.198 0.000 2.144 127 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 127 D C 1.799 178.144 176.300 0.075 0.000 0.978 127 D CA 1.523 55.599 54.000 0.127 0.000 0.833 127 D CB -0.259 40.594 40.800 0.089 0.000 0.961 127 D HN 0.263 nan 8.370 nan 0.000 0.470 128 E N 0.432 120.652 120.200 0.034 0.000 2.106 128 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 128 E C 2.119 178.734 176.600 0.024 0.000 0.984 128 E CA 0.833 57.239 56.400 0.011 0.000 0.806 128 E CB -0.060 29.626 29.700 -0.024 0.000 0.750 128 E HN 0.239 nan 8.360 nan 0.000 0.458 129 A N 1.524 124.365 122.820 0.036 0.000 1.902 129 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 129 A C 2.393 180.022 177.584 0.073 0.000 1.181 129 A CA 1.627 53.684 52.037 0.034 0.000 0.623 129 A CB -0.618 18.390 19.000 0.013 0.000 0.818 129 A HN 0.290 nan 8.150 nan 0.000 0.443 130 A N -0.726 122.163 122.820 0.114 0.000 1.933 130 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 130 A C 2.211 179.838 177.584 0.072 0.000 1.175 130 A CA 1.709 53.827 52.037 0.135 0.000 0.628 130 A CB -0.771 18.322 19.000 0.154 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 V N 0.939 120.878 119.914 0.042 0.000 2.358 131 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 131 V C 2.487 178.581 176.094 -0.001 0.000 1.047 131 V CA 2.009 64.308 62.300 -0.001 0.000 1.035 131 V CB -0.820 31.003 31.823 0.001 0.000 0.658 131 V HN 0.740 nan 8.190 nan 0.000 0.452 132 N N 0.313 119.029 118.700 0.027 0.000 2.142 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 132 N C 1.892 177.460 175.510 0.096 0.000 1.023 132 N CA 1.408 54.480 53.050 0.036 0.000 0.852 132 N CB -0.071 38.434 38.487 0.030 0.000 0.998 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.867 122.193 121.223 0.172 0.000 2.127 133 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 133 L C 2.489 179.567 176.870 0.345 0.000 1.089 133 L CA 1.179 56.240 54.840 0.368 0.000 0.757 133 L CB -0.419 41.896 42.059 0.426 0.000 0.899 133 L HN 0.170 nan 8.230 nan 0.000 0.434 134 A N -0.363 122.474 122.820 0.029 0.000 2.172 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 134 A C 1.285 178.730 177.584 -0.231 0.000 1.154 134 A CA 0.801 52.586 52.037 -0.421 0.000 0.701 134 A CB -0.291 18.279 19.000 -0.716 0.000 0.789 134 A HN 0.286 nan 8.150 nan 0.000 0.465 135 K N 1.632 122.023 120.400 -0.016 0.000 2.518 135 K HA 0.267 4.587 4.320 -0.001 0.000 0.244 135 K C -0.590 176.073 176.600 0.105 0.000 1.232 135 K CA 0.173 56.475 56.287 0.026 0.000 1.189 135 K CB 0.031 32.530 32.500 -0.002 0.000 1.737 135 K HN 0.484 nan 8.250 nan 0.000 0.333 136 S N -1.201 114.634 115.700 0.225 0.000 2.570 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 136 S C 0.556 175.359 174.600 0.339 0.000 1.149 136 S CA -1.167 57.206 58.200 0.288 0.000 0.837 136 S CB 1.941 65.453 63.200 0.521 0.000 1.124 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.240 120.440 120.500 0.301 0.000 2.096 137 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 137 R C 1.831 178.366 176.300 0.393 0.000 1.127 137 R CA 1.973 58.241 56.100 0.280 0.000 0.968 137 R CB -0.458 29.980 30.300 0.230 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.440 138 W N 0.593 122.113 121.300 0.366 0.000 2.317 138 W HA -0.312 4.349 4.660 0.000 0.000 0.318 138 W C 1.858 178.665 176.519 0.480 0.000 1.227 138 W CA 1.953 59.572 57.345 0.457 0.000 1.269 138 W CB -0.931 28.780 29.460 0.417 0.000 1.155 138 W HN 0.174 nan 8.180 nan 0.000 0.484 139 Y N 1.682 122.024 120.300 0.070 0.000 2.114 139 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 139 Y C 2.200 178.032 175.900 -0.112 0.000 1.143 139 Y CA 2.810 60.771 58.100 -0.231 0.000 1.135 139 Y CB -1.083 37.366 38.460 -0.018 0.000 0.980 139 Y HN 0.055 nan 8.280 nan 0.000 0.499 140 N N -0.580 118.164 118.700 0.072 0.000 2.289 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 140 N C 1.433 176.858 175.510 -0.142 0.000 1.016 140 N CA 1.268 54.303 53.050 -0.025 0.000 0.872 140 N CB -0.048 38.498 38.487 0.098 0.000 0.973 140 N HN 0.428 nan 8.380 nan 0.000 0.433 141 Q N -0.188 119.523 119.800 -0.149 0.000 2.398 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.204 141 Q C -0.079 175.497 176.000 -0.707 0.000 0.932 141 Q CA 0.853 56.457 55.803 -0.333 0.000 0.916 141 Q CB 0.313 28.928 28.738 -0.205 0.000 1.024 141 Q HN 0.620 nan 8.270 nan 0.000 0.504 142 H N -0.972 117.916 119.070 -0.303 0.000 2.439 142 H HA 0.198 4.754 4.556 -0.001 0.000 0.228 142 H C -1.949 173.052 175.328 -0.544 0.000 1.423 142 H CA -1.629 54.180 56.048 -0.399 0.000 1.386 142 H CB 0.638 30.175 29.762 -0.375 0.000 1.641 142 H HN -0.048 nan 8.280 nan 0.000 0.508 143 P HA -0.191 nan 4.420 nan 0.000 0.214 143 P C 1.115 178.157 177.300 -0.430 0.000 1.163 143 P CA 1.274 64.000 63.100 -0.624 0.000 0.883 143 P CB 0.558 31.973 31.700 -0.475 0.000 0.788 144 N N -0.639 117.901 118.700 -0.267 0.000 2.106 144 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 144 N C 1.993 177.400 175.510 -0.172 0.000 1.029 144 N CA 0.906 53.845 53.050 -0.186 0.000 0.848 144 N CB -0.606 37.797 38.487 -0.139 0.000 1.007 144 N HN 0.152 nan 8.380 nan 0.000 0.423 145 R N 1.111 121.516 120.500 -0.158 0.000 2.066 145 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 145 R C 2.036 178.267 176.300 -0.116 0.000 1.131 145 R CA 1.203 57.245 56.100 -0.097 0.000 0.955 145 R CB -0.236 30.043 30.300 -0.035 0.000 0.851 145 R HN 0.137 nan 8.270 nan 0.000 0.432 146 A N 1.744 124.364 122.820 -0.332 0.000 1.908 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 146 A C 2.033 179.565 177.584 -0.087 0.000 1.181 146 A CA 1.791 53.523 52.037 -0.508 0.000 0.627 146 A CB -0.373 17.941 19.000 -1.142 0.000 0.818 146 A HN 0.379 nan 8.150 nan 0.000 0.445 147 K N -0.631 119.733 120.400 -0.061 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.260 178.881 176.600 0.035 0.000 1.048 147 K CA 1.518 57.848 56.287 0.072 0.000 0.928 147 K CB -0.236 32.287 32.500 0.040 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.636 121.103 120.500 -0.055 0.000 2.091 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 148 R C 2.366 178.706 176.300 0.067 0.000 1.136 148 R CA 1.333 57.354 56.100 -0.132 0.000 0.959 148 R CB -0.478 29.524 30.300 -0.496 0.000 0.856 148 R HN 0.019 nan 8.270 nan 0.000 0.437 149 V N 1.279 121.297 119.914 0.173 0.000 2.307 149 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 149 V C 2.259 178.464 176.094 0.184 0.000 1.045 149 V CA 1.641 64.063 62.300 0.203 0.000 1.024 149 V CB -0.376 31.667 31.823 0.367 0.000 0.651 149 V HN 0.271 nan 8.190 nan 0.000 0.449 150 I N 0.175 120.960 120.570 0.358 0.000 2.264 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 150 I C 2.510 178.783 176.117 0.261 0.000 1.111 150 I CA 1.793 63.349 61.300 0.425 0.000 1.382 150 I CB -0.600 37.618 38.000 0.363 0.000 1.060 150 I HN 0.331 nan 8.210 nan 0.000 0.418 151 T N -0.080 114.563 114.554 0.147 0.000 2.821 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 151 T C 1.889 176.601 174.700 0.020 0.000 1.046 151 T CA 1.898 64.044 62.100 0.076 0.000 1.139 151 T CB -0.282 68.608 68.868 0.038 0.000 0.871 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 T N 1.649 116.193 114.554 -0.018 0.000 2.746 152 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 152 T C 1.532 176.088 174.700 -0.241 0.000 1.039 152 T CA 0.930 62.926 62.100 -0.174 0.000 1.142 152 T CB -0.441 68.279 68.868 -0.246 0.000 0.866 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.324 121.207 119.950 -0.112 0.000 2.234 153 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 153 F C 2.544 178.174 175.800 -0.283 0.000 1.087 153 F CA 0.468 58.357 58.000 -0.186 0.000 1.340 153 F CB -0.382 38.621 39.000 0.004 0.000 1.031 153 F HN -0.019 nan 8.300 nan 0.000 0.500 154 R N -0.095 120.462 120.500 0.096 0.000 2.075 154 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 154 R C 2.258 178.463 176.300 -0.159 0.000 1.126 154 R CA 2.063 58.192 56.100 0.047 0.000 0.963 154 R CB -0.468 29.907 30.300 0.124 0.000 0.858 154 R HN 0.418 nan 8.270 nan 0.000 0.435 155 T N -4.350 110.099 114.554 -0.174 0.000 3.031 155 T HA 0.135 4.485 4.350 -0.001 0.000 0.254 155 T C 1.358 175.877 174.700 -0.301 0.000 1.060 155 T CA 0.819 62.805 62.100 -0.190 0.000 1.135 155 T CB 0.449 69.255 68.868 -0.103 0.000 0.896 155 T HN 0.393 nan 8.240 nan 0.000 0.472 156 G N 1.614 110.176 108.800 -0.398 0.000 2.148 156 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.254 156 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.254 156 G C 0.276 174.948 174.900 -0.380 0.000 0.981 156 G CA 0.898 45.737 45.100 -0.435 0.000 0.670 156 G HN 1.279 nan 8.290 nan 0.000 0.528 157 T N -4.350 110.007 114.554 -0.327 0.000 2.910 157 T HA 0.598 4.947 4.350 -0.001 0.000 0.287 157 T C 0.329 174.872 174.700 -0.262 0.000 1.050 157 T CA -0.459 61.488 62.100 -0.256 0.000 1.011 157 T CB 1.433 70.255 68.868 -0.076 0.000 1.195 157 T HN 0.327 nan 8.240 nan 0.000 0.540 158 W N 0.204 121.505 121.300 0.002 0.000 3.223 158 W HA 0.272 4.932 4.660 -0.001 0.000 0.389 158 W C 0.894 177.475 176.519 0.104 0.000 1.118 158 W CA -0.595 56.784 57.345 0.057 0.000 1.902 158 W CB 0.159 29.628 29.460 0.014 0.000 1.094 158 W HN 0.715 nan 8.180 nan 0.000 0.666 159 D N 0.885 121.415 120.400 0.217 0.000 2.190 159 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 159 D C 2.195 178.566 176.300 0.117 0.000 0.992 159 D CA 1.626 55.711 54.000 0.140 0.000 0.854 159 D CB -0.498 40.344 40.800 0.069 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.315 122.574 122.820 0.115 0.000 2.121 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 160 A C 1.082 178.552 177.584 -0.190 0.000 1.154 160 A CA 0.725 52.731 52.037 -0.052 0.000 0.679 160 A CB -0.551 18.372 19.000 -0.129 0.000 0.795 160 A HN 0.260 nan 8.150 nan 0.000 0.458 161 Y N -0.176 120.185 120.300 0.101 0.000 2.607 161 Y HA 0.296 4.845 4.550 -0.001 0.000 0.266 161 Y C 0.740 176.669 175.900 0.048 0.000 1.178 161 Y CA -0.125 58.026 58.100 0.085 0.000 1.226 161 Y CB 0.181 38.722 38.460 0.135 0.000 1.144 161 Y HN 0.143 nan 8.280 nan 0.000 0.528 162 K N 0.000 120.475 120.400 0.125 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.333 56.287 0.077 0.000 0.838 162 K CB 0.000 32.547 32.500 0.079 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543