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 3flh_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPLEHHH H 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 0.000 175.513 175.510 0.005 0.000 1.280 2 N CA 0.000 53.051 53.050 0.003 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 D N 0.972 121.376 120.400 0.007 0.000 2.144 3 D HA -0.119 4.527 4.640 0.010 0.000 0.199 3 D C 1.219 177.526 176.300 0.013 0.000 0.984 3 D CA 1.161 55.167 54.000 0.010 0.000 0.834 3 D CB 0.443 41.250 40.800 0.011 0.000 0.955 3 D HN 0.474 nan 8.370 nan 0.000 0.465 4 K N 0.898 121.304 120.400 0.011 0.000 2.097 4 K HA -0.110 4.216 4.320 0.010 0.000 0.206 4 K C 2.142 178.749 176.600 0.012 0.000 1.049 4 K CA 0.874 57.168 56.287 0.012 0.000 0.933 4 K CB 0.067 32.573 32.500 0.009 0.000 0.717 4 K HN 0.103 nan 8.250 nan 0.000 0.442 5 K N 0.742 121.146 120.400 0.007 0.000 2.001 5 K HA -0.076 4.250 4.320 0.010 0.000 0.208 5 K C 2.129 178.735 176.600 0.010 0.000 1.048 5 K CA 1.258 57.547 56.287 0.002 0.000 0.932 5 K CB -0.154 32.344 32.500 -0.004 0.000 0.715 5 K HN 0.086 nan 8.250 nan 0.000 0.437 6 I N 0.968 121.546 120.570 0.013 0.000 2.286 6 I HA -0.247 3.929 4.170 0.010 0.000 0.248 6 I C 2.418 178.555 176.117 0.033 0.000 1.115 6 I CA 1.063 62.376 61.300 0.021 0.000 1.392 6 I CB -0.164 37.847 38.000 0.017 0.000 1.065 6 I HN 0.194 nan 8.210 nan 0.000 0.418 7 E N 1.226 121.445 120.200 0.031 0.000 2.051 7 E HA -0.246 4.110 4.350 0.010 0.000 0.192 7 E C 2.007 178.640 176.600 0.056 0.000 0.991 7 E CA 1.292 57.716 56.400 0.040 0.000 0.799 7 E CB -0.212 29.507 29.700 0.033 0.000 0.748 7 E HN 0.284 nan 8.360 nan 0.000 0.449 8 L N 0.176 121.429 121.223 0.051 0.000 2.017 8 L HA -0.077 4.269 4.340 0.010 0.000 0.208 8 L C 2.106 179.038 176.870 0.105 0.000 1.073 8 L CA 1.609 56.491 54.840 0.071 0.000 0.745 8 L CB -0.602 41.479 42.059 0.037 0.000 0.894 8 L HN 0.264 nan 8.230 nan 0.000 0.432 9 L N -1.062 120.203 121.223 0.070 0.000 2.042 9 L HA -0.249 4.098 4.340 0.010 0.000 0.210 9 L C 2.330 179.280 176.870 0.133 0.000 1.076 9 L CA 1.882 56.775 54.840 0.088 0.000 0.749 9 L CB -1.038 41.046 42.059 0.041 0.000 0.893 9 L HN 0.307 nan 8.230 nan 0.000 0.432 10 T N -1.533 113.082 114.554 0.101 0.000 2.777 10 T HA -0.162 4.194 4.350 0.010 0.000 0.266 10 T C 1.876 176.650 174.700 0.123 0.000 1.040 10 T CA 1.889 64.048 62.100 0.098 0.000 1.141 10 T CB -0.253 68.658 68.868 0.071 0.000 0.868 10 T HN 0.354 nan 8.240 nan 0.000 0.444 11 T N 0.684 115.315 114.554 0.129 0.000 2.812 11 T HA -0.024 4.332 4.350 0.010 0.000 0.264 11 T C 1.619 176.421 174.700 0.169 0.000 1.042 11 T CA 0.804 62.981 62.100 0.128 0.000 1.140 11 T CB -0.432 68.501 68.868 0.108 0.000 0.870 11 T HN 0.437 nan 8.240 nan 0.000 0.445 12 Y N 1.621 121.980 120.300 0.100 0.000 2.181 12 Y HA -0.004 4.552 4.550 0.009 0.000 0.288 12 Y C 1.963 178.003 175.900 0.234 0.000 1.146 12 Y CA 1.126 59.314 58.100 0.147 0.000 1.164 12 Y CB -0.357 38.175 38.460 0.119 0.000 0.982 12 Y HN 0.095 nan 8.280 nan 0.000 0.515 13 L N -0.286 121.130 121.223 0.321 0.000 2.201 13 L HA -0.168 4.178 4.340 0.010 0.000 0.212 13 L C 2.531 179.533 176.870 0.221 0.000 1.105 13 L CA 1.318 56.312 54.840 0.256 0.000 0.775 13 L CB -0.696 41.466 42.059 0.172 0.000 0.913 13 L HN 0.339 nan 8.230 nan 0.000 0.440 14 S N -0.332 115.475 115.700 0.180 0.000 2.547 14 S HA -0.071 4.405 4.470 0.010 0.000 0.235 14 S C 1.703 176.448 174.600 0.242 0.000 0.980 14 S CA 0.601 58.919 58.200 0.195 0.000 0.941 14 S CB -0.397 62.895 63.200 0.154 0.000 0.763 14 S HN 0.434 nan 8.310 nan 0.000 0.532 15 L N -0.982 120.319 121.223 0.131 0.000 2.446 15 L HA 0.285 4.632 4.340 0.010 0.000 0.219 15 L C 0.228 177.071 176.870 -0.044 0.000 1.116 15 L CA 0.232 55.046 54.840 -0.043 0.000 0.844 15 L CB -0.197 41.668 42.059 -0.323 0.000 0.970 15 L HN 0.296 nan 8.230 nan 0.000 0.457 16 Y N -0.707 119.647 120.300 0.089 0.000 2.534 16 Y HA 0.555 5.112 4.550 0.012 0.000 0.329 16 Y C -0.109 175.773 175.900 -0.029 0.000 1.154 16 Y CA -0.908 57.227 58.100 0.058 0.000 1.192 16 Y CB 1.971 40.429 38.460 -0.002 0.000 1.275 16 Y HN -0.268 nan 8.280 nan 0.000 0.491 17 I N 1.259 121.890 120.570 0.101 0.000 2.582 17 I HA 0.238 4.414 4.170 0.010 0.000 0.292 17 I C -1.004 175.096 176.117 -0.029 0.000 1.066 17 I CA -0.785 60.431 61.300 -0.139 0.000 1.053 17 I CB 1.370 39.171 38.000 -0.331 0.000 1.241 17 I HN 0.624 nan 8.210 nan 0.000 0.421 18 D N 5.157 125.511 120.400 -0.077 0.000 2.382 18 D HA -0.018 4.628 4.640 0.010 0.000 0.245 18 D C 0.913 177.199 176.300 -0.023 0.000 1.120 18 D CA 0.202 54.166 54.000 -0.061 0.000 0.890 18 D CB 1.059 41.793 40.800 -0.110 0.000 1.201 18 D HN 0.730 nan 8.370 nan 0.000 0.433 19 H N 2.202 121.339 119.070 0.112 0.000 2.456 19 H HA -0.161 4.401 4.556 0.010 0.000 0.296 19 H C 1.676 177.077 175.328 0.123 0.000 1.079 19 H CA 2.173 58.338 56.048 0.195 0.000 1.322 19 H CB -0.437 29.415 29.762 0.150 0.000 1.388 19 H HN 0.576 nan 8.280 nan 0.000 0.538 20 H N 0.618 119.423 119.070 -0.442 0.000 2.387 20 H HA -0.066 4.496 4.556 0.010 0.000 0.299 20 H C 1.715 177.012 175.328 -0.052 0.000 1.090 20 H CA 2.323 58.241 56.048 -0.216 0.000 1.332 20 H CB -0.302 29.268 29.762 -0.320 0.000 1.386 20 H HN 0.446 nan 8.280 nan 0.000 0.516 21 T N -0.415 114.071 114.554 -0.114 0.000 2.777 21 T HA -0.097 4.259 4.350 0.010 0.000 0.266 21 T C 2.234 176.910 174.700 -0.040 0.000 1.040 21 T CA 1.320 63.355 62.100 -0.109 0.000 1.141 21 T CB -0.420 68.381 68.868 -0.111 0.000 0.868 21 T HN 0.146 nan 8.240 nan 0.000 0.444 22 V N 1.362 121.262 119.914 -0.023 0.000 2.358 22 V HA -0.041 4.085 4.120 0.010 0.000 0.246 22 V C 2.357 178.575 176.094 0.207 0.000 1.047 22 V CA 1.157 63.500 62.300 0.072 0.000 1.035 22 V CB -0.628 31.273 31.823 0.129 0.000 0.658 22 V HN 0.374 nan 8.190 nan 0.000 0.452 23 L N 0.199 121.551 121.223 0.216 0.000 1.994 23 L HA -0.142 4.205 4.340 0.010 0.000 0.208 23 L C 2.615 179.518 176.870 0.055 0.000 1.071 23 L CA 1.826 56.770 54.840 0.173 0.000 0.745 23 L CB -0.533 41.569 42.059 0.072 0.000 0.892 23 L HN 0.319 nan 8.230 nan 0.000 0.431 24 A N -0.681 122.098 122.820 -0.070 0.000 1.940 24 A HA -0.244 4.082 4.320 0.010 0.000 0.219 24 A C 1.407 178.992 177.584 0.001 0.000 1.176 24 A CA 1.560 53.541 52.037 -0.093 0.000 0.631 24 A CB -0.765 18.095 19.000 -0.233 0.000 0.814 24 A HN 0.632 nan 8.150 nan 0.000 0.446 28 N N 1.277 119.986 118.700 0.015 0.000 2.205 28 N HA 0.343 5.089 4.740 0.010 0.000 0.201 28 N C 0.352 175.864 175.510 0.003 0.000 1.128 28 N CA 0.912 53.965 53.050 0.005 0.000 0.867 28 N CB 1.434 39.920 38.487 -0.002 0.000 0.996 28 N HN 0.466 nan 8.380 nan 0.000 0.503 29 A N -0.087 122.738 122.820 0.010 0.000 2.832 29 A HA -0.227 4.099 4.320 0.010 0.000 0.280 29 A C 1.522 179.100 177.584 -0.010 0.000 1.464 29 A CA 1.478 53.517 52.037 0.004 0.000 0.804 29 A CB -2.510 16.492 19.000 0.004 0.000 1.020 29 A HN 0.276 nan 8.150 nan 0.000 0.563 30 T N -0.551 113.992 114.554 -0.018 0.000 2.951 30 T HA 0.276 4.632 4.350 0.010 0.000 0.268 30 T C 1.982 176.640 174.700 -0.069 0.000 1.073 30 T CA 1.420 63.493 62.100 -0.045 0.000 1.134 30 T CB -0.302 68.532 68.868 -0.058 0.000 0.884 30 T HN 2.394 nan 8.240 nan 0.000 0.479 31 G N 1.992 110.758 108.800 -0.057 0.000 2.366 31 G HA2 -0.318 3.648 3.960 0.010 0.000 0.299 31 G HA3 -0.318 3.648 3.960 0.010 0.000 0.299 31 G C 0.606 175.419 174.900 -0.145 0.000 1.020 31 G CA 0.862 45.920 45.100 -0.070 0.000 1.026 31 G HN 0.506 nan 8.290 nan 0.000 0.512 32 K N -1.346 118.900 120.400 -0.257 0.000 2.348 32 K HA 0.235 4.562 4.320 0.010 0.000 0.194 32 K C -0.110 176.116 176.600 -0.623 0.000 1.052 32 K CA 0.270 56.265 56.287 -0.487 0.000 1.004 32 K CB 0.337 32.409 32.500 -0.712 0.000 0.873 32 K HN 0.410 nan 8.250 nan 0.000 0.523 33 Y N -0.371 119.891 120.300 -0.064 0.000 2.485 33 Y HA 0.404 4.961 4.550 0.011 0.000 0.345 33 Y C -0.574 175.255 175.900 -0.119 0.000 0.998 33 Y CA -1.222 56.824 58.100 -0.090 0.000 1.059 33 Y CB 2.074 40.519 38.460 -0.025 0.000 1.234 33 Y HN -0.399 nan 8.280 nan 0.000 0.461 34 V N 3.546 123.440 119.914 -0.034 0.000 2.444 34 V HA 0.407 4.534 4.120 0.010 0.000 0.294 34 V C -0.640 175.499 176.094 0.076 0.000 1.022 34 V CA -0.968 61.307 62.300 -0.042 0.000 0.850 34 V CB 1.618 33.328 31.823 -0.189 0.000 0.992 34 V HN 0.561 nan 8.190 nan 0.000 0.426 35 V N 6.688 126.657 119.914 0.091 0.000 2.498 35 V HA 0.425 4.552 4.120 0.010 0.000 0.279 35 V C -0.062 176.088 176.094 0.094 0.000 1.048 35 V CA -0.325 62.036 62.300 0.102 0.000 0.967 35 V CB 1.359 33.219 31.823 0.060 0.000 0.988 35 V HN 0.613 nan 8.190 nan 0.000 0.473 36 L N 4.140 125.392 121.223 0.047 0.000 2.325 36 L HA 0.498 4.844 4.340 0.010 0.000 0.281 36 L C -0.219 176.442 176.870 -0.347 0.000 1.004 36 L CA -0.485 54.306 54.840 -0.082 0.000 0.823 36 L CB 1.739 43.755 42.059 -0.072 0.000 1.236 36 L HN 0.540 nan 8.230 nan 0.000 0.415 37 D N 3.197 123.341 120.400 -0.427 0.000 2.393 37 D HA 0.118 4.765 4.640 0.010 0.000 0.232 37 D C 0.682 176.718 176.300 -0.439 0.000 1.192 37 D CA -0.204 53.321 54.000 -0.792 0.000 0.882 37 D CB 1.804 42.367 40.800 -0.396 0.000 1.038 37 D HN 0.371 nan 8.370 nan 0.000 0.499 38 V N 2.131 121.789 119.914 -0.427 0.000 3.499 38 V HA 0.298 4.425 4.120 0.010 0.000 0.308 38 V C 0.948 176.970 176.094 -0.120 0.000 1.319 38 V CA -0.453 61.720 62.300 -0.212 0.000 1.194 38 V CB -0.753 30.971 31.823 -0.164 0.000 1.072 38 V HN 0.236 nan 8.190 nan 0.000 0.426 39 R N 2.871 123.305 120.500 -0.110 0.000 2.774 39 R HA 0.210 4.556 4.340 0.010 0.000 0.269 39 R C 0.554 176.847 176.300 -0.012 0.000 1.068 39 R CA 0.270 56.373 56.100 0.005 0.000 1.180 39 R CB 0.252 30.586 30.300 0.057 0.000 1.077 39 R HN 0.750 nan 8.270 nan 0.000 0.513 40 N N 0.710 119.413 118.700 0.006 0.000 2.479 40 N HA -0.029 4.717 4.740 0.010 0.000 0.257 40 N C 0.617 176.113 175.510 -0.023 0.000 1.232 40 N CA 0.220 53.263 53.050 -0.013 0.000 0.920 40 N CB 0.958 39.437 38.487 -0.013 0.000 1.105 40 N HN 0.591 nan 8.380 nan 0.000 0.444 41 A N 3.226 126.030 122.820 -0.026 0.000 1.896 41 A HA -0.192 4.134 4.320 0.010 0.000 0.220 41 A C 0.022 177.590 177.584 -0.027 0.000 1.206 41 A CA 1.916 53.938 52.037 -0.026 0.000 0.647 41 A CB -1.856 17.129 19.000 -0.025 0.000 0.828 41 A HN 0.804 nan 8.150 nan 0.000 0.455 42 P HA -0.208 nan 4.420 nan 0.000 0.216 42 P C 1.537 178.813 177.300 -0.041 0.000 1.153 42 P CA 2.180 65.258 63.100 -0.037 0.000 0.858 42 P CB -0.251 31.424 31.700 -0.043 0.000 0.789 43 A N 0.256 123.048 122.820 -0.046 0.000 1.969 43 A HA -0.175 4.152 4.320 0.010 0.000 0.218 43 A C 2.245 179.821 177.584 -0.013 0.000 1.169 43 A CA 1.206 53.215 52.037 -0.046 0.000 0.635 43 A CB -1.230 17.734 19.000 -0.059 0.000 0.810 43 A HN 0.239 nan 8.150 nan 0.000 0.445 44 Q N -0.235 119.561 119.800 -0.006 0.000 2.515 44 Q HA -0.001 4.345 4.340 0.010 0.000 0.212 44 Q C 1.603 177.603 176.000 -0.001 0.000 0.970 44 Q CA 0.688 56.496 55.803 0.008 0.000 0.941 44 Q CB -0.124 28.614 28.738 -0.000 0.000 0.998 44 Q HN 0.525 nan 8.270 nan 0.000 0.518 45 V N 0.953 120.858 119.914 -0.015 0.000 2.809 45 V HA -0.192 3.934 4.120 0.010 0.000 0.256 45 V C 1.761 177.836 176.094 -0.031 0.000 1.080 45 V CA 1.439 63.724 62.300 -0.024 0.000 1.102 45 V CB -0.274 31.533 31.823 -0.027 0.000 0.705 45 V HN 0.287 nan 8.190 nan 0.000 0.475 46 K N -0.080 120.307 120.400 -0.021 0.000 2.504 46 K HA -0.025 4.301 4.320 0.010 0.000 0.195 46 K C 0.462 177.045 176.600 -0.028 0.000 1.036 46 K CA 0.036 56.311 56.287 -0.021 0.000 0.984 46 K CB 0.013 32.512 32.500 -0.003 0.000 0.788 46 K HN 0.168 nan 8.250 nan 0.000 0.488 47 K N 1.850 122.238 120.400 -0.020 0.000 3.077 47 K HA -0.140 4.186 4.320 0.010 0.000 0.264 47 K C -0.528 176.118 176.600 0.076 0.000 1.008 47 K CA 1.326 57.603 56.287 -0.016 0.000 0.740 47 K CB -1.768 30.588 32.500 -0.241 0.000 1.273 47 K HN 0.544 nan 8.250 nan 0.000 0.477 48 D N -0.340 120.119 120.400 0.098 0.000 2.615 48 D HA -0.024 4.622 4.640 0.010 0.000 0.236 48 D C 0.912 177.304 176.300 0.153 0.000 1.233 48 D CA -0.311 53.768 54.000 0.131 0.000 0.829 48 D CB 0.181 41.046 40.800 0.108 0.000 1.024 48 D HN 0.390 nan 8.370 nan 0.000 0.490 49 Q N 0.326 120.227 119.800 0.168 0.000 2.443 49 Q HA 0.146 4.492 4.340 0.010 0.000 0.232 49 Q C 0.294 176.352 176.000 0.098 0.000 1.026 49 Q CA -0.388 55.522 55.803 0.177 0.000 0.924 49 Q CB 1.289 30.133 28.738 0.176 0.000 1.256 49 Q HN 0.196 nan 8.270 nan 0.000 0.519 50 I N 1.135 121.698 120.570 -0.012 0.000 2.692 50 I HA -0.011 4.165 4.170 0.010 0.000 0.284 50 I C 1.006 177.100 176.117 -0.039 0.000 1.159 50 I CA -0.078 61.088 61.300 -0.224 0.000 1.423 50 I CB 0.322 37.867 38.000 -0.759 0.000 1.380 50 I HN 0.636 nan 8.210 nan 0.000 0.580 51 K N 4.700 125.124 120.400 0.041 0.000 2.504 51 K HA -0.048 4.278 4.320 0.010 0.000 0.278 51 K C 1.027 177.650 176.600 0.039 0.000 1.025 51 K CA 1.072 57.401 56.287 0.071 0.000 1.093 51 K CB 0.003 32.585 32.500 0.137 0.000 0.873 51 K HN 0.940 nan 8.250 nan 0.000 0.483 52 G N 2.029 110.849 108.800 0.032 0.000 2.189 52 G HA2 -0.333 3.633 3.960 0.010 0.000 0.267 52 G HA3 -0.333 3.633 3.960 0.010 0.000 0.267 52 G C 0.159 175.082 174.900 0.038 0.000 0.975 52 G CA 0.266 45.386 45.100 0.033 0.000 0.644 52 G HN 0.953 nan 8.290 nan 0.000 0.537 53 A N -0.080 122.765 122.820 0.043 0.000 2.425 53 A HA 0.657 4.983 4.320 0.010 0.000 0.249 53 A C 0.550 178.161 177.584 0.044 0.000 1.084 53 A CA 0.016 52.091 52.037 0.064 0.000 0.781 53 A CB 0.292 19.375 19.000 0.137 0.000 1.019 53 A HN 0.757 nan 8.150 nan 0.000 0.490 54 I N 2.242 122.828 120.570 0.026 0.000 2.342 54 I HA 0.387 4.563 4.170 0.010 0.000 0.291 54 I C 1.008 177.104 176.117 -0.034 0.000 1.010 54 I CA -0.203 61.101 61.300 0.006 0.000 1.308 54 I CB 1.333 39.341 38.000 0.013 0.000 1.400 54 I HN 0.777 nan 8.210 nan 0.000 0.488 58 A N 2.295 125.077 122.820 -0.065 0.000 1.927 58 A HA -0.262 4.064 4.320 0.010 0.000 0.220 58 A C 1.625 179.179 177.584 -0.050 0.000 1.185 58 A CA 2.294 54.294 52.037 -0.060 0.000 0.639 58 A CB -0.501 18.475 19.000 -0.040 0.000 0.820 58 A HN 0.715 nan 8.150 nan 0.000 0.451 59 K N -1.415 118.962 120.400 -0.038 0.000 2.555 59 K HA -0.026 4.301 4.320 0.010 0.000 0.193 59 K C -0.097 176.480 176.600 -0.038 0.000 1.032 59 K CA 1.330 57.598 56.287 -0.032 0.000 1.004 59 K CB 0.038 32.525 32.500 -0.023 0.000 0.804 59 K HN 0.374 nan 8.250 nan 0.000 0.496 60 D N 0.295 120.666 120.400 -0.050 0.000 2.500 60 D HA -0.014 4.632 4.640 0.010 0.000 0.218 60 D C 1.498 177.756 176.300 -0.069 0.000 1.140 60 D CA -0.084 53.884 54.000 -0.053 0.000 0.830 60 D CB 0.283 41.052 40.800 -0.051 0.000 1.055 60 D HN 0.098 nan 8.370 nan 0.000 0.512 61 L N 2.345 123.518 121.223 -0.083 0.000 1.963 61 L HA -0.204 4.142 4.340 0.010 0.000 0.220 61 L C 2.292 179.098 176.870 -0.107 0.000 1.076 61 L CA 2.395 57.167 54.840 -0.113 0.000 0.772 61 L CB -0.855 41.132 42.059 -0.122 0.000 0.892 61 L HN -0.004 nan 8.230 nan 0.000 0.435 62 A N -1.993 120.779 122.820 -0.079 0.000 1.986 62 A HA -0.263 4.064 4.320 0.010 0.000 0.220 62 A C 2.252 179.805 177.584 -0.052 0.000 1.171 62 A CA 2.543 54.545 52.037 -0.060 0.000 0.640 62 A CB -1.260 17.716 19.000 -0.040 0.000 0.811 62 A HN 0.619 nan 8.150 nan 0.000 0.451 63 T N -0.831 113.692 114.554 -0.052 0.000 2.896 63 T HA -0.025 4.331 4.350 0.010 0.000 0.263 63 T C 1.723 176.393 174.700 -0.050 0.000 1.050 63 T CA 1.303 63.377 62.100 -0.042 0.000 1.140 63 T CB -0.111 68.734 68.868 -0.037 0.000 0.877 63 T HN 0.541 nan 8.240 nan 0.000 0.457 64 R N 0.257 120.715 120.500 -0.071 0.000 2.388 64 R HA 0.409 4.755 4.340 0.010 0.000 0.247 64 R C 1.686 177.913 176.300 -0.121 0.000 0.931 64 R CA -0.115 55.936 56.100 -0.082 0.000 1.082 64 R CB -0.105 30.145 30.300 -0.083 0.000 1.135 64 R HN 0.330 nan 8.270 nan 0.000 0.525 65 I N 0.378 120.867 120.570 -0.134 0.000 3.176 65 I HA -0.064 4.112 4.170 0.010 0.000 0.275 65 I C 1.568 177.611 176.117 -0.124 0.000 1.298 65 I CA 0.711 61.886 61.300 -0.210 0.000 1.445 65 I CB 0.180 38.068 38.000 -0.187 0.000 1.075 65 I HN 0.217 nan 8.210 nan 0.000 0.482 66 G N 0.053 108.824 108.800 -0.047 0.000 2.920 66 G HA2 -0.071 3.896 3.960 0.010 0.000 0.208 66 G HA3 -0.071 3.896 3.960 0.010 0.000 0.208 66 G C 1.016 175.919 174.900 0.004 0.000 1.159 66 G CA -0.012 45.095 45.100 0.011 0.000 0.784 66 G HN 0.524 nan 8.290 nan 0.000 0.535 67 E N -0.200 119.976 120.200 -0.040 0.000 2.476 67 E HA 0.245 4.601 4.350 0.010 0.000 0.196 67 E C 0.117 176.702 176.600 -0.024 0.000 1.029 67 E CA -0.281 56.105 56.400 -0.024 0.000 0.896 67 E CB 0.552 30.229 29.700 -0.037 0.000 1.012 67 E HN 0.306 nan 8.360 nan 0.000 0.475 68 L N 1.604 122.785 121.223 -0.069 0.000 2.325 68 L HA 0.278 4.625 4.340 0.010 0.000 0.279 68 L C 0.279 177.252 176.870 0.172 0.000 1.054 68 L CA -0.912 53.885 54.840 -0.072 0.000 0.804 68 L CB 0.925 42.623 42.059 -0.601 0.000 1.200 68 L HN -0.027 nan 8.230 nan 0.000 0.436 69 D N 4.675 125.255 120.400 0.299 0.000 2.343 69 D HA 0.083 4.729 4.640 0.010 0.000 0.255 69 D C -1.530 175.052 176.300 0.470 0.000 1.187 69 D CA -1.553 52.625 54.000 0.297 0.000 0.875 69 D CB 1.750 42.670 40.800 0.199 0.000 1.136 69 D HN 0.299 nan 8.370 nan 0.000 0.469 70 P HA -0.054 nan 4.420 nan 0.000 0.226 70 P C 0.702 178.128 177.300 0.211 0.000 1.153 70 P CA 0.412 63.721 63.100 0.348 0.000 0.777 70 P CB 0.310 32.031 31.700 0.035 0.000 0.794 71 A N -0.748 122.163 122.820 0.152 0.000 2.218 71 A HA 0.056 4.382 4.320 0.010 0.000 0.209 71 A C 1.159 178.769 177.584 0.043 0.000 1.168 71 A CA 0.558 52.638 52.037 0.072 0.000 0.804 71 A CB -0.344 18.679 19.000 0.037 0.000 0.834 71 A HN 0.032 nan 8.150 nan 0.000 0.482 72 K N 0.332 120.765 120.400 0.054 0.000 2.095 72 K HA 0.454 4.780 4.320 0.010 0.000 0.252 72 K C -0.752 175.730 176.600 -0.197 0.000 0.977 72 K CA -0.080 56.118 56.287 -0.149 0.000 0.900 72 K CB 0.991 33.292 32.500 -0.333 0.000 1.060 72 K HN 0.035 nan 8.250 nan 0.000 0.449 73 T N 2.207 116.624 114.554 -0.228 0.000 2.767 73 T HA 0.374 4.730 4.350 0.010 0.000 0.284 73 T C -0.627 173.975 174.700 -0.164 0.000 0.973 73 T CA -0.391 61.705 62.100 -0.007 0.000 0.996 73 T CB 0.086 69.122 68.868 0.280 0.000 0.927 73 T HN 0.182 nan 8.240 nan 0.000 0.456 74 Y N 1.477 121.875 120.300 0.163 0.000 2.334 74 Y HA 0.544 5.102 4.550 0.013 0.000 0.328 74 Y C 0.167 176.128 175.900 0.100 0.000 1.130 74 Y CA -0.928 57.225 58.100 0.088 0.000 1.163 74 Y CB 1.169 39.605 38.460 -0.040 0.000 1.207 74 Y HN 0.263 nan 8.280 nan 0.000 0.471 75 V N 4.659 124.692 119.914 0.198 0.000 2.407 75 V HA 0.460 4.586 4.120 0.010 0.000 0.291 75 V C -0.449 175.715 176.094 0.117 0.000 1.018 75 V CA -0.920 61.461 62.300 0.134 0.000 0.842 75 V CB 1.284 33.143 31.823 0.061 0.000 0.996 75 V HN 0.628 nan 8.190 nan 0.000 0.426 76 V N 3.538 123.496 119.914 0.074 0.000 2.834 76 V HA 0.923 5.049 4.120 0.010 0.000 0.313 76 V C -0.866 175.285 176.094 0.094 0.000 1.060 76 V CA -0.663 61.642 62.300 0.009 0.000 0.989 76 V CB 1.589 33.379 31.823 -0.055 0.000 1.041 76 V HN 1.013 nan 8.190 nan 0.000 0.459 77 Y N -0.277 120.004 120.300 -0.031 0.000 2.565 77 Y HA 0.835 5.395 4.550 0.017 0.000 0.330 77 Y C -1.253 174.651 175.900 0.007 0.000 1.150 77 Y CA -1.092 56.997 58.100 -0.018 0.000 1.055 77 Y CB 1.232 39.671 38.460 -0.036 0.000 1.337 77 Y HN 0.752 nan 8.280 nan 0.000 0.457 78 D N 1.928 122.452 120.400 0.207 0.000 2.592 78 D HA 0.240 4.886 4.640 0.010 0.000 0.259 78 D C 0.873 177.367 176.300 0.324 0.000 1.144 78 D CA -0.549 53.562 54.000 0.184 0.000 1.080 78 D CB 0.831 41.694 40.800 0.105 0.000 1.225 78 D HN 0.793 nan 8.370 nan 0.000 0.619 79 W N 0.186 121.575 121.300 0.148 0.000 2.374 79 W HA 0.047 4.699 4.660 -0.013 0.000 0.288 79 W C 0.071 176.665 176.519 0.124 0.000 1.218 79 W CA 0.649 58.080 57.345 0.143 0.000 1.245 79 W CB -1.026 28.490 29.460 0.093 0.000 1.126 79 W HN 0.260 nan 8.180 nan 0.000 0.545 80 T N -0.666 113.508 114.554 -0.633 0.000 2.883 80 T HA 0.479 4.835 4.350 0.010 0.000 0.301 80 T C 0.938 175.425 174.700 -0.354 0.000 1.158 80 T CA 0.041 61.764 62.100 -0.629 0.000 1.007 80 T CB 1.395 69.506 68.868 -1.262 0.000 1.186 80 T HN -0.036 nan 8.240 nan 0.000 0.499 81 G N 0.722 109.414 108.800 -0.180 0.000 2.484 81 G HA2 0.086 4.053 3.960 0.010 0.000 0.218 81 G HA3 0.086 4.053 3.960 0.010 0.000 0.218 81 G C 1.484 176.353 174.900 -0.051 0.000 1.130 81 G CA 0.806 45.882 45.100 -0.041 0.000 0.784 81 G HN 0.917 nan 8.290 nan 0.000 0.543 82 G N 0.444 109.158 108.800 -0.145 0.000 2.498 82 G HA2 0.064 4.030 3.960 0.010 0.000 0.219 82 G HA3 0.064 4.030 3.960 0.010 0.000 0.219 82 G C 1.215 176.082 174.900 -0.056 0.000 1.119 82 G CA 1.305 46.350 45.100 -0.090 0.000 0.766 82 G HN 0.646 nan 8.290 nan 0.000 0.552 83 T N -2.489 112.010 114.554 -0.091 0.000 2.770 83 T HA 0.381 4.737 4.350 0.010 0.000 0.281 83 T C 1.394 176.104 174.700 0.016 0.000 0.981 83 T CA 0.737 62.828 62.100 -0.014 0.000 0.955 83 T CB 1.345 70.217 68.868 0.008 0.000 1.060 83 T HN 0.111 nan 8.240 nan 0.000 0.531 84 T N -1.413 113.159 114.554 0.031 0.000 3.044 84 T HA 0.228 4.584 4.350 0.010 0.000 0.260 84 T C 1.735 176.441 174.700 0.010 0.000 1.019 84 T CA -0.500 61.616 62.100 0.025 0.000 0.921 84 T CB -0.095 68.791 68.868 0.030 0.000 1.053 84 T HN 0.347 nan 8.240 nan 0.000 0.533 85 L N 1.699 122.932 121.223 0.018 0.000 2.131 85 L HA 0.091 4.437 4.340 0.010 0.000 0.210 85 L C 2.754 179.611 176.870 -0.022 0.000 1.092 85 L CA 2.150 56.994 54.840 0.007 0.000 0.759 85 L CB -1.660 40.418 42.059 0.031 0.000 0.903 85 L HN 0.538 nan 8.230 nan 0.000 0.435 86 G N -0.217 108.568 108.800 -0.024 0.000 2.402 86 G HA2 -0.234 3.732 3.960 0.010 0.000 0.216 86 G HA3 -0.234 3.732 3.960 0.010 0.000 0.216 86 G C 1.806 176.651 174.900 -0.091 0.000 1.162 86 G CA 0.317 45.384 45.100 -0.054 0.000 0.777 86 G HN 0.329 nan 8.290 nan 0.000 0.539 87 K N -0.127 120.222 120.400 -0.086 0.000 2.097 87 K HA -0.015 4.311 4.320 0.010 0.000 0.205 87 K C 2.735 179.293 176.600 -0.071 0.000 1.050 87 K CA 1.378 57.604 56.287 -0.102 0.000 0.938 87 K CB -0.224 32.232 32.500 -0.073 0.000 0.718 87 K HN 0.174 nan 8.250 nan 0.000 0.442 88 T N 1.128 115.654 114.554 -0.047 0.000 2.746 88 T HA -0.133 4.223 4.350 0.010 0.000 0.267 88 T C 1.998 176.666 174.700 -0.053 0.000 1.039 88 T CA 1.387 63.464 62.100 -0.039 0.000 1.142 88 T CB -0.203 68.651 68.868 -0.024 0.000 0.866 88 T HN 0.316 nan 8.240 nan 0.000 0.444 89 A N 1.265 124.046 122.820 -0.065 0.000 1.902 89 A HA -0.000 4.326 4.320 0.010 0.000 0.217 89 A C 2.229 179.760 177.584 -0.088 0.000 1.181 89 A CA 1.210 53.198 52.037 -0.082 0.000 0.623 89 A CB -0.863 18.081 19.000 -0.094 0.000 0.818 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 L N -0.681 120.485 121.223 -0.094 0.000 2.042 90 L HA -0.158 4.188 4.340 0.010 0.000 0.210 90 L C 2.259 179.080 176.870 -0.081 0.000 1.076 90 L CA 2.049 56.827 54.840 -0.103 0.000 0.749 90 L CB -0.621 41.352 42.059 -0.144 0.000 0.893 90 L HN 0.377 nan 8.230 nan 0.000 0.432 91 L N -1.392 119.790 121.223 -0.069 0.000 2.083 91 L HA -0.149 4.197 4.340 0.010 0.000 0.209 91 L C 2.359 179.210 176.870 -0.032 0.000 1.083 91 L CA 1.734 56.546 54.840 -0.047 0.000 0.752 91 L CB -0.673 41.363 42.059 -0.037 0.000 0.899 91 L HN 0.120 nan 8.230 nan 0.000 0.433 92 V N -0.489 119.402 119.914 -0.039 0.000 2.295 92 V HA -0.300 3.827 4.120 0.010 0.000 0.246 92 V C 2.544 178.634 176.094 -0.006 0.000 1.049 92 V CA 2.029 64.311 62.300 -0.029 0.000 1.024 92 V CB -0.553 31.238 31.823 -0.053 0.000 0.648 92 V HN 0.422 nan 8.190 nan 0.000 0.447 93 L N -0.711 120.494 121.223 -0.029 0.000 1.994 93 L HA -0.172 4.175 4.340 0.010 0.000 0.208 93 L C 2.416 179.362 176.870 0.126 0.000 1.071 93 L CA 1.574 56.428 54.840 0.022 0.000 0.745 93 L CB -0.573 41.446 42.059 -0.066 0.000 0.892 93 L HN 0.275 nan 8.230 nan 0.000 0.431 94 L N -1.110 120.134 121.223 0.034 0.000 2.083 94 L HA -0.173 4.173 4.340 0.010 0.000 0.209 94 L C 2.635 179.516 176.870 0.019 0.000 1.083 94 L CA 0.969 55.818 54.840 0.015 0.000 0.752 94 L CB -0.561 41.474 42.059 -0.040 0.000 0.899 94 L HN 0.198 nan 8.230 nan 0.000 0.433 95 S N 0.019 115.729 115.700 0.017 0.000 2.423 95 S HA -0.060 4.417 4.470 0.010 0.000 0.231 95 S C 1.943 176.556 174.600 0.020 0.000 1.014 95 S CA 1.039 59.245 58.200 0.010 0.000 0.965 95 S CB -0.124 63.078 63.200 0.004 0.000 0.785 95 S HN 0.481 nan 8.310 nan 0.000 0.495 96 A N 0.282 123.143 122.820 0.069 0.000 2.238 96 A HA 0.501 4.827 4.320 0.010 0.000 0.208 96 A C 1.543 179.098 177.584 -0.047 0.000 1.177 96 A CA 0.684 52.770 52.037 0.082 0.000 0.804 96 A CB -0.654 18.500 19.000 0.257 0.000 0.823 96 A HN 0.821 nan 8.150 nan 0.000 0.482 97 G N -2.066 106.702 108.800 -0.054 0.000 2.132 97 G HA2 -0.228 3.738 3.960 0.010 0.000 0.234 97 G HA3 -0.228 3.738 3.960 0.010 0.000 0.234 97 G C -0.111 174.639 174.900 -0.250 0.000 0.989 97 G CA 0.087 45.090 45.100 -0.161 0.000 0.676 97 G HN 0.286 nan 8.290 nan 0.000 0.522 98 F N 0.562 120.504 119.950 -0.013 0.000 2.403 98 F HA 0.632 5.167 4.527 0.013 0.000 0.326 98 F C 0.707 176.507 175.800 0.000 0.000 1.081 98 F CA -0.864 57.149 58.000 0.021 0.000 1.041 98 F CB 1.067 40.083 39.000 0.027 0.000 1.234 98 F HN -0.134 nan 8.300 nan 0.000 0.503 99 E N 1.670 122.026 120.200 0.260 0.000 2.146 99 E HA 0.634 4.990 4.350 0.010 0.000 0.282 99 E C -0.795 175.849 176.600 0.073 0.000 0.989 99 E CA -0.283 56.167 56.400 0.084 0.000 0.799 99 E CB 1.470 31.232 29.700 0.104 0.000 1.088 99 E HN 0.660 nan 8.360 nan 0.000 0.397 100 A N 3.289 125.993 122.820 -0.194 0.000 2.593 100 A HA 0.803 5.129 4.320 0.010 0.000 0.290 100 A C -1.734 175.507 177.584 -0.571 0.000 1.126 100 A CA -0.613 51.324 52.037 -0.166 0.000 0.695 100 A CB 1.239 20.234 19.000 -0.009 0.000 1.290 100 A HN 0.479 nan 8.150 nan 0.000 0.414 101 Y N -0.761 119.544 120.300 0.009 0.000 2.609 101 Y HA 0.534 5.090 4.550 0.010 0.000 0.336 101 Y C -0.153 175.687 175.900 -0.100 0.000 1.129 101 Y CA -0.555 57.507 58.100 -0.065 0.000 1.040 101 Y CB 1.817 40.248 38.460 -0.049 0.000 1.310 101 Y HN 0.799 nan 8.280 nan 0.000 0.460 102 E N 1.462 121.635 120.200 -0.045 0.000 2.231 102 E HA 0.422 4.778 4.350 0.010 0.000 0.277 102 E C -1.404 175.233 176.600 0.062 0.000 0.999 102 E CA -1.009 55.329 56.400 -0.104 0.000 0.827 102 E CB 1.266 30.719 29.700 -0.411 0.000 1.101 102 E HN 0.573 nan 8.360 nan 0.000 0.393 103 L N 3.924 125.228 121.223 0.134 0.000 2.418 103 L HA 0.291 4.637 4.340 0.010 0.000 0.274 103 L C -0.464 176.571 176.870 0.275 0.000 1.135 103 L CA 0.199 55.147 54.840 0.179 0.000 0.870 103 L CB 0.412 42.548 42.059 0.128 0.000 1.154 103 L HN 0.570 nan 8.230 nan 0.000 0.462 104 A N 4.204 127.207 122.820 0.305 0.000 2.488 104 A HA 0.488 4.814 4.320 0.010 0.000 0.249 104 A C 1.384 179.082 177.584 0.191 0.000 1.083 104 A CA 0.423 52.610 52.037 0.249 0.000 0.768 104 A CB -0.477 18.595 19.000 0.120 0.000 1.017 104 A HN 1.849 nan 8.150 nan 0.000 0.496 105 G N 1.274 110.154 108.800 0.134 0.000 2.268 105 G HA2 0.143 4.109 3.960 0.010 0.000 0.240 105 G HA3 0.143 4.109 3.960 0.010 0.000 0.240 105 G C 1.085 176.041 174.900 0.092 0.000 1.010 105 G CA 1.036 46.196 45.100 0.100 0.000 0.618 105 G HN 2.887 nan 8.290 nan 0.000 0.516 106 A N -1.617 121.275 122.820 0.120 0.000 6.219 106 A HA 0.015 4.341 4.320 0.010 0.000 0.263 106 A C 1.363 178.955 177.584 0.012 0.000 2.100 106 A CA 1.734 53.824 52.037 0.088 0.000 0.709 106 A CB -1.394 17.646 19.000 0.067 0.000 1.081 106 A HN 1.950 nan 8.150 nan 0.000 0.372 107 L N -0.295 120.932 121.223 0.005 0.000 2.056 107 L HA -0.028 4.318 4.340 0.010 0.000 0.207 107 L C 2.324 179.256 176.870 0.103 0.000 1.078 107 L CA 3.046 57.866 54.840 -0.032 0.000 0.749 107 L CB -0.731 41.406 42.059 0.130 0.000 0.901 107 L HN 0.861 nan 8.230 nan 0.000 0.433 108 E N -0.794 119.474 120.200 0.112 0.000 2.058 108 E HA -0.220 4.136 4.350 0.010 0.000 0.194 108 E C 2.048 178.694 176.600 0.076 0.000 0.997 108 E CA 1.324 57.787 56.400 0.106 0.000 0.801 108 E CB -0.473 29.265 29.700 0.064 0.000 0.746 108 E HN 0.603 nan 8.360 nan 0.000 0.450 109 G N 1.135 109.972 108.800 0.062 0.000 2.418 109 G HA2 -0.282 3.684 3.960 0.010 0.000 0.217 109 G HA3 -0.282 3.684 3.960 0.010 0.000 0.217 109 G C 1.325 176.239 174.900 0.024 0.000 1.158 109 G CA 0.620 45.741 45.100 0.036 0.000 0.771 109 G HN 0.463 nan 8.290 nan 0.000 0.545 110 W N 1.635 122.858 121.300 -0.129 0.000 2.335 110 W HA -0.080 4.589 4.660 0.014 0.000 0.311 110 W C 2.312 178.756 176.519 -0.125 0.000 1.213 110 W CA 1.789 59.034 57.345 -0.166 0.000 1.274 110 W CB -0.105 29.237 29.460 -0.197 0.000 1.148 110 W HN 0.213 nan 8.180 nan 0.000 0.498 111 K N -0.213 120.288 120.400 0.169 0.000 2.097 111 K HA -0.051 4.275 4.320 0.010 0.000 0.205 111 K C 1.616 178.210 176.600 -0.011 0.000 1.050 111 K CA 0.803 57.145 56.287 0.090 0.000 0.938 111 K CB -0.819 31.754 32.500 0.121 0.000 0.718 111 K HN 0.038 nan 8.250 nan 0.000 0.442 115 L N 2.488 123.448 121.223 -0.438 0.000 2.472 115 L HA 0.369 4.715 4.340 0.010 0.000 0.260 115 L C -1.674 175.134 176.870 -0.104 0.000 1.209 115 L CA -1.252 53.218 54.840 -0.616 0.000 0.817 115 L CB -0.406 40.541 42.059 -1.853 0.000 1.106 115 L HN -0.014 nan 8.230 nan 0.000 0.479 116 P HA 0.070 nan 4.420 nan 0.000 0.263 116 P C -1.012 176.547 177.300 0.431 0.000 1.195 116 P CA 0.279 63.536 63.100 0.263 0.000 0.762 116 P CB 0.319 32.144 31.700 0.208 0.000 0.799 117 L N 2.229 123.624 121.223 0.286 0.000 2.330 117 L HA 0.270 4.616 4.340 0.010 0.000 0.271 117 L C 2.017 178.991 176.870 0.173 0.000 1.013 117 L CA -0.746 54.232 54.840 0.230 0.000 0.816 117 L CB 1.447 43.636 42.059 0.215 0.000 1.287 117 L HN 0.253 nan 8.230 nan 0.000 0.435 118 E N 0.920 121.181 120.200 0.102 0.000 2.049 118 E HA -0.187 4.169 4.350 0.010 0.000 0.198 118 E C -0.049 176.425 176.600 -0.210 0.000 1.007 118 E CA 1.754 58.132 56.400 -0.037 0.000 0.809 118 E CB -0.008 29.657 29.700 -0.060 0.000 0.749 118 E HN 0.521 nan 8.360 nan 0.000 0.450 119 H N -0.556 118.527 119.070 0.022 0.000 2.552 119 H HA 0.395 4.957 4.556 0.010 0.000 0.311 119 H C -0.573 174.741 175.328 -0.023 0.000 1.071 119 H CA -0.144 55.871 56.048 -0.056 0.000 1.307 119 H CB 0.803 30.569 29.762 0.006 0.000 1.416 119 H HN 0.321 nan 8.280 nan 0.000 0.464 120 H N -1.141 117.958 119.070 0.047 0.000 2.907 120 H HA 0.322 4.884 4.556 0.010 0.000 0.361 120 H C -0.623 174.638 175.328 -0.112 0.000 1.194 120 H CA -1.392 54.649 56.048 -0.012 0.000 1.152 120 H CB 0.255 29.984 29.762 -0.056 0.000 1.867 120 H HN 0.676 nan 8.280 nan 0.000 0.561 121 H N 0.818 119.962 119.070 0.124 0.000 2.972 121 H HA 0.106 4.668 4.556 0.010 0.000 0.343 121 H C -0.446 174.881 175.328 -0.001 0.000 1.054 121 H CA 0.749 56.841 56.048 0.073 0.000 1.412 121 H CB 0.215 30.017 29.762 0.066 0.000 1.385 121 H HN 0.609 nan 8.280 nan 0.000 0.600 122 H N 0.000 118.721 119.070 -0.581 0.000 2.539 122 H HA 0.000 4.562 4.556 0.010 0.000 0.296 122 H CA 0.000 55.820 56.048 -0.381 0.000 1.023 122 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496