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 1o4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.493 174.600 -0.179 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 2 I N 2.341 122.757 120.570 -0.257 0.000 2.584 2 I HA 0.077 4.254 4.170 0.012 0.000 0.255 2 I C 1.912 177.744 176.117 -0.475 0.000 1.145 2 I CA 0.628 61.657 61.300 -0.452 0.000 1.462 2 I CB -0.375 37.246 38.000 -0.633 0.000 1.102 2 I HN 0.669 nan 8.210 nan 0.000 0.433 3 Q N 1.612 121.225 119.800 -0.312 0.000 2.364 3 Q HA -0.045 4.302 4.340 0.012 0.000 0.209 3 Q C 2.305 178.284 176.000 -0.035 0.000 0.977 3 Q CA 1.416 57.192 55.803 -0.046 0.000 0.885 3 Q CB -0.101 28.650 28.738 0.022 0.000 0.941 3 Q HN 0.758 nan 8.270 nan 0.000 0.464 4 A N 0.561 123.303 122.820 -0.129 0.000 2.081 4 A HA -0.020 4.307 4.320 0.012 0.000 0.214 4 A C 0.517 177.972 177.584 -0.215 0.000 1.158 4 A CA 0.110 52.069 52.037 -0.130 0.000 0.724 4 A CB 0.271 19.204 19.000 -0.111 0.000 0.826 4 A HN 0.092 nan 8.150 nan 0.000 0.463 5 E N 1.388 121.361 120.200 -0.379 0.000 2.376 5 E HA -0.005 4.352 4.350 0.012 0.000 0.266 5 E C 0.910 177.194 176.600 -0.528 0.000 1.009 5 E CA 0.085 56.066 56.400 -0.699 0.000 0.902 5 E CB 0.517 29.271 29.700 -1.577 0.000 0.972 5 E HN 0.630 nan 8.360 nan 0.000 0.439 6 E N 4.717 124.660 120.200 -0.428 0.000 2.265 6 E HA -0.177 4.180 4.350 0.012 0.000 0.196 6 E C 1.113 177.725 176.600 0.019 0.000 0.996 6 E CA 0.967 57.268 56.400 -0.166 0.000 0.832 6 E CB -0.197 29.463 29.700 -0.068 0.000 0.756 6 E HN 0.762 nan 8.360 nan 0.000 0.491 7 W N -0.318 121.089 121.300 0.178 0.000 3.290 7 W HA 0.229 4.893 4.660 0.008 0.000 0.287 7 W C -0.174 176.505 176.519 0.267 0.000 1.288 7 W CA -1.007 56.415 57.345 0.128 0.000 1.725 7 W CB -0.724 28.706 29.460 -0.050 0.000 1.103 7 W HN -0.179 nan 8.180 nan 0.000 0.670 8 Y N 1.936 122.368 120.300 0.220 0.000 2.477 8 Y HA 0.253 4.811 4.550 0.014 0.000 0.349 8 Y C 0.081 176.251 175.900 0.450 0.000 0.977 8 Y CA -1.509 56.771 58.100 0.300 0.000 1.214 8 Y CB 0.030 38.480 38.460 -0.017 0.000 1.124 8 Y HN -0.195 nan 8.280 nan 0.000 0.521 9 F N 3.662 123.375 119.950 -0.396 0.000 2.765 9 F HA 0.280 4.813 4.527 0.010 0.000 0.302 9 F C 1.631 177.180 175.800 -0.419 0.000 1.111 9 F CA -0.073 57.745 58.000 -0.303 0.000 1.359 9 F CB -0.522 38.393 39.000 -0.140 0.000 1.097 9 F HN 0.801 nan 8.300 nan 0.000 0.577 10 G N 0.865 109.205 108.800 -0.767 0.000 2.611 10 G HA2 -0.400 3.566 3.960 0.012 0.000 0.301 10 G HA3 -0.400 3.566 3.960 0.012 0.000 0.301 10 G C 0.456 175.294 174.900 -0.103 0.000 1.233 10 G CA 0.100 44.935 45.100 -0.441 0.000 0.993 10 G HN 0.326 nan 8.290 nan 0.000 0.553 11 K N 1.528 121.929 120.400 0.003 0.000 2.127 11 K HA 0.487 4.814 4.320 0.012 0.000 0.261 11 K C 0.426 177.041 176.600 0.026 0.000 1.129 11 K CA -0.051 56.254 56.287 0.031 0.000 0.993 11 K CB -0.867 31.658 32.500 0.041 0.000 1.410 11 K HN 0.660 nan 8.250 nan 0.000 0.380 12 I N -0.251 120.340 120.570 0.035 0.000 2.828 12 I HA 0.454 4.631 4.170 0.012 0.000 0.302 12 I C 0.119 176.258 176.117 0.036 0.000 1.101 12 I CA -0.987 60.340 61.300 0.045 0.000 1.031 12 I CB 1.989 40.040 38.000 0.086 0.000 1.231 12 I HN 0.250 nan 8.210 nan 0.000 0.427 13 T N 0.535 115.105 114.554 0.026 0.000 2.754 13 T HA 0.273 4.629 4.350 0.012 0.000 0.286 13 T C 0.957 175.658 174.700 0.002 0.000 0.997 13 T CA -0.221 61.882 62.100 0.006 0.000 0.982 13 T CB 1.326 70.194 68.868 -0.000 0.000 1.027 13 T HN 0.904 nan 8.240 nan 0.000 0.529 14 R N -0.084 120.388 120.500 -0.047 0.000 2.092 14 R HA -0.034 4.313 4.340 0.012 0.000 0.231 14 R C 2.682 178.973 176.300 -0.015 0.000 1.119 14 R CA 1.140 57.178 56.100 -0.103 0.000 0.970 14 R CB -0.224 29.926 30.300 -0.250 0.000 0.864 14 R HN 0.785 nan 8.270 nan 0.000 0.440 15 R N 0.227 120.721 120.500 -0.010 0.000 2.081 15 R HA -0.178 4.169 4.340 0.012 0.000 0.235 15 R C 1.991 178.314 176.300 0.038 0.000 1.131 15 R CA 1.931 58.041 56.100 0.016 0.000 0.960 15 R CB -0.112 30.192 30.300 0.006 0.000 0.856 15 R HN 0.152 nan 8.270 nan 0.000 0.436 16 E N 0.394 120.618 120.200 0.039 0.000 2.072 16 E HA -0.132 4.225 4.350 0.012 0.000 0.190 16 E C 1.819 178.465 176.600 0.077 0.000 0.982 16 E CA 1.867 58.300 56.400 0.054 0.000 0.803 16 E CB -0.105 29.627 29.700 0.052 0.000 0.755 16 E HN 0.394 nan 8.360 nan 0.000 0.453 17 S N 0.084 115.837 115.700 0.089 0.000 2.382 17 S HA -0.200 4.277 4.470 0.012 0.000 0.228 17 S C 1.880 176.536 174.600 0.094 0.000 1.027 17 S CA 1.339 59.598 58.200 0.098 0.000 0.991 17 S CB -0.459 62.817 63.200 0.127 0.000 0.823 17 S HN 0.379 nan 8.310 nan 0.000 0.469 18 E N 0.920 121.189 120.200 0.114 0.000 2.152 18 E HA -0.049 4.308 4.350 0.012 0.000 0.192 18 E C 2.364 178.999 176.600 0.058 0.000 0.983 18 E CA 0.551 57.004 56.400 0.089 0.000 0.818 18 E CB -0.169 29.594 29.700 0.105 0.000 0.758 18 E HN 0.540 nan 8.360 nan 0.000 0.467 19 R N 0.936 121.471 120.500 0.057 0.000 2.073 19 R HA -0.137 4.210 4.340 0.012 0.000 0.234 19 R C 2.295 178.624 176.300 0.049 0.000 1.134 19 R CA 1.081 57.208 56.100 0.046 0.000 0.952 19 R CB -0.141 30.185 30.300 0.043 0.000 0.850 19 R HN 0.163 nan 8.270 nan 0.000 0.433 20 L N 0.376 121.637 121.223 0.063 0.000 2.056 20 L HA -0.158 4.188 4.340 0.012 0.000 0.207 20 L C 2.321 179.220 176.870 0.049 0.000 1.078 20 L CA 1.010 55.894 54.840 0.073 0.000 0.749 20 L CB -0.260 41.876 42.059 0.127 0.000 0.901 20 L HN 0.246 nan 8.230 nan 0.000 0.433 21 L N -0.615 120.627 121.223 0.032 0.000 2.313 21 L HA -0.077 4.270 4.340 0.012 0.000 0.214 21 L C 1.189 178.072 176.870 0.022 0.000 1.119 21 L CA 0.380 55.228 54.840 0.013 0.000 0.809 21 L CB -0.046 42.005 42.059 -0.013 0.000 0.933 21 L HN 0.203 nan 8.230 nan 0.000 0.449 22 L N 1.460 122.701 121.223 0.030 0.000 2.583 22 L HA 0.120 4.467 4.340 0.012 0.000 0.239 22 L C 0.067 176.958 176.870 0.035 0.000 1.347 22 L CA -0.166 54.695 54.840 0.035 0.000 1.246 22 L CB -0.730 41.350 42.059 0.035 0.000 1.496 22 L HN 0.194 nan 8.230 nan 0.000 0.413 23 N N 0.610 119.329 118.700 0.031 0.000 2.372 23 N HA 0.281 5.027 4.740 0.012 0.000 0.285 23 N C 0.737 176.259 175.510 0.020 0.000 1.008 23 N CA -0.080 52.984 53.050 0.024 0.000 0.880 23 N CB 2.180 40.679 38.487 0.020 0.000 1.239 23 N HN 0.233 nan 8.380 nan 0.000 0.484 24 A N 3.483 126.313 122.820 0.017 0.000 2.076 24 A HA -0.133 4.194 4.320 0.012 0.000 0.220 24 A C 1.487 179.053 177.584 -0.030 0.000 1.160 24 A CA 1.394 53.434 52.037 0.005 0.000 0.653 24 A CB -0.264 18.739 19.000 0.005 0.000 0.801 24 A HN 0.864 nan 8.150 nan 0.000 0.455 25 E N 0.074 120.261 120.200 -0.022 0.000 2.435 25 E HA -0.018 4.339 4.350 0.012 0.000 0.195 25 E C -0.345 176.234 176.600 -0.035 0.000 1.029 25 E CA -0.313 56.067 56.400 -0.033 0.000 0.865 25 E CB -0.005 29.684 29.700 -0.019 0.000 0.833 25 E HN 0.469 nan 8.360 nan 0.000 0.510 26 N N 2.847 121.532 118.700 -0.024 0.000 2.442 26 N HA 0.093 4.839 4.740 0.012 0.000 0.265 26 N C -2.210 173.272 175.510 -0.046 0.000 1.138 26 N CA -0.939 52.099 53.050 -0.021 0.000 0.956 26 N CB 0.654 39.140 38.487 -0.002 0.000 1.067 26 N HN 0.056 nan 8.380 nan 0.000 0.474 27 P HA 0.230 nan 4.420 nan 0.000 0.279 27 P C -0.191 177.039 177.300 -0.117 0.000 1.276 27 P CA -0.526 62.514 63.100 -0.100 0.000 0.801 27 P CB 1.247 32.896 31.700 -0.086 0.000 1.127 28 R N -0.293 120.078 120.500 -0.215 0.000 2.583 28 R HA 0.248 4.595 4.340 0.012 0.000 0.274 28 R C 1.316 177.363 176.300 -0.421 0.000 0.998 28 R CA 1.331 57.203 56.100 -0.380 0.000 1.081 28 R CB -0.820 29.040 30.300 -0.733 0.000 0.940 28 R HN 0.919 nan 8.270 nan 0.000 0.413 29 G N 1.874 110.577 108.800 -0.162 0.000 2.176 29 G HA2 -0.288 3.679 3.960 0.012 0.000 0.253 29 G HA3 -0.288 3.679 3.960 0.012 0.000 0.253 29 G C 0.274 175.276 174.900 0.170 0.000 0.979 29 G CA 0.253 45.397 45.100 0.074 0.000 0.641 29 G HN 0.608 nan 8.290 nan 0.000 0.530 30 T N 1.281 115.898 114.554 0.105 0.000 2.934 30 T HA 0.483 4.840 4.350 0.012 0.000 0.306 30 T C 0.049 174.860 174.700 0.186 0.000 1.042 30 T CA 1.150 63.325 62.100 0.126 0.000 1.145 30 T CB 0.358 69.244 68.868 0.031 0.000 0.982 30 T HN 1.156 nan 8.240 nan 0.000 0.544 31 F N 1.751 121.672 119.950 -0.049 0.000 2.715 31 F HA 0.814 5.347 4.527 0.010 0.000 0.318 31 F C -1.944 173.752 175.800 -0.173 0.000 1.141 31 F CA -1.789 56.154 58.000 -0.096 0.000 0.950 31 F CB 1.223 40.170 39.000 -0.088 0.000 1.374 31 F HN 0.490 nan 8.300 nan 0.000 0.477 32 L N -0.106 120.979 121.223 -0.231 0.000 2.582 32 L HA 0.865 5.212 4.340 0.012 0.000 0.257 32 L C -2.025 174.802 176.870 -0.072 0.000 0.974 32 L CA -1.033 53.500 54.840 -0.512 0.000 0.851 32 L CB 1.571 42.901 42.059 -1.214 0.000 1.424 32 L HN 0.624 nan 8.230 nan 0.000 0.412 33 V N 1.793 121.754 119.914 0.079 0.000 2.495 33 V HA 0.858 4.985 4.120 0.012 0.000 0.298 33 V C -0.099 176.086 176.094 0.152 0.000 1.031 33 V CA -0.378 62.077 62.300 0.257 0.000 0.871 33 V CB 1.627 33.750 31.823 0.501 0.000 0.988 33 V HN 1.023 nan 8.190 nan 0.000 0.432 34 R N 2.398 123.007 120.500 0.181 0.000 2.869 34 R HA 0.700 5.047 4.340 0.012 0.000 0.263 34 R C -0.812 175.656 176.300 0.279 0.000 1.066 34 R CA -1.028 55.127 56.100 0.092 0.000 0.960 34 R CB 1.856 32.191 30.300 0.059 0.000 1.221 34 R HN 0.531 nan 8.270 nan 0.000 0.474 35 E N 0.856 121.176 120.200 0.200 0.000 2.404 35 E HA 0.021 4.378 4.350 0.012 0.000 0.261 35 E C -0.479 176.173 176.600 0.087 0.000 1.074 35 E CA -0.127 56.376 56.400 0.172 0.000 0.917 35 E CB 0.987 30.746 29.700 0.098 0.000 0.965 35 E HN 0.472 nan 8.360 nan 0.000 0.433 36 S N 1.804 117.513 115.700 0.015 0.000 2.465 36 S HA -0.019 4.458 4.470 0.012 0.000 0.280 36 S C 0.843 175.434 174.600 -0.014 0.000 1.232 36 S CA -0.242 57.958 58.200 0.001 0.000 1.066 36 S CB 0.430 63.606 63.200 -0.040 0.000 0.929 36 S HN 0.470 nan 8.310 nan 0.000 0.494 37 E N 2.683 122.875 120.200 -0.014 0.000 2.209 37 E HA -0.132 4.225 4.350 0.012 0.000 0.196 37 E C 1.361 177.947 176.600 -0.023 0.000 0.993 37 E CA 1.675 58.063 56.400 -0.020 0.000 0.819 37 E CB 0.046 29.725 29.700 -0.034 0.000 0.745 37 E HN 0.960 nan 8.360 nan 0.000 0.477 38 T N -4.210 110.329 114.554 -0.026 0.000 3.009 38 T HA 0.070 4.427 4.350 0.012 0.000 0.267 38 T C 0.590 175.273 174.700 -0.027 0.000 0.942 38 T CA -0.377 61.708 62.100 -0.024 0.000 0.883 38 T CB 0.656 69.510 68.868 -0.022 0.000 1.192 38 T HN -0.195 nan 8.240 nan 0.000 0.524 39 T N 4.144 118.677 114.554 -0.034 0.000 2.781 39 T HA 0.449 4.806 4.350 0.012 0.000 0.305 39 T C -0.302 174.358 174.700 -0.066 0.000 1.001 39 T CA -0.877 61.198 62.100 -0.041 0.000 0.950 39 T CB 0.982 69.828 68.868 -0.036 0.000 0.955 39 T HN 0.479 nan 8.240 nan 0.000 0.471 40 K N 1.640 122.005 120.400 -0.057 0.000 2.485 40 K HA 0.419 4.746 4.320 0.012 0.000 0.277 40 K C 1.485 178.024 176.600 -0.101 0.000 0.990 40 K CA 0.177 56.423 56.287 -0.068 0.000 0.994 40 K CB -0.154 32.320 32.500 -0.043 0.000 0.906 40 K HN 0.636 nan 8.250 nan 0.000 0.488 41 G N 0.558 109.274 108.800 -0.140 0.000 2.257 41 G HA2 -0.371 3.595 3.960 0.012 0.000 0.267 41 G HA3 -0.371 3.595 3.960 0.012 0.000 0.267 41 G C 0.357 175.067 174.900 -0.316 0.000 0.984 41 G CA 0.318 45.309 45.100 -0.182 0.000 0.626 41 G HN 1.066 nan 8.290 nan 0.000 0.540 42 A N -0.816 121.833 122.820 -0.285 0.000 2.264 42 A HA 0.857 5.184 4.320 0.012 0.000 0.304 42 A C -0.272 177.080 177.584 -0.387 0.000 1.100 42 A CA -0.291 51.603 52.037 -0.239 0.000 0.839 42 A CB 0.770 19.713 19.000 -0.094 0.000 1.121 42 A HN 0.687 nan 8.150 nan 0.000 0.496 43 Y N -1.607 118.768 120.300 0.126 0.000 2.659 43 Y HA 0.609 5.166 4.550 0.013 0.000 0.333 43 Y C 0.156 176.140 175.900 0.139 0.000 1.064 43 Y CA -0.686 57.522 58.100 0.180 0.000 1.141 43 Y CB 1.830 40.451 38.460 0.269 0.000 1.316 43 Y HN 0.771 nan 8.280 nan 0.000 0.509 44 C N 2.207 121.710 119.300 0.339 0.000 2.482 44 C HA 0.684 5.151 4.460 0.012 0.000 0.317 44 C C -1.398 173.734 174.990 0.236 0.000 1.197 44 C CA -0.796 58.361 59.018 0.231 0.000 1.432 44 C CB -0.130 27.706 27.740 0.161 0.000 2.062 44 C HN 0.702 nan 8.230 nan 0.000 0.471 45 L N 6.064 127.417 121.223 0.217 0.000 2.264 45 L HA 0.577 4.924 4.340 0.012 0.000 0.287 45 L C -0.129 176.857 176.870 0.193 0.000 1.039 45 L CA 0.691 55.647 54.840 0.192 0.000 0.829 45 L CB 1.134 43.277 42.059 0.140 0.000 1.211 45 L HN 0.739 nan 8.230 nan 0.000 0.427 46 S N 4.173 119.949 115.700 0.128 0.000 2.442 46 S HA 0.792 5.269 4.470 0.012 0.000 0.297 46 S C -0.568 174.042 174.600 0.018 0.000 1.131 46 S CA -0.604 57.596 58.200 -0.001 0.000 1.092 46 S CB 1.500 64.723 63.200 0.039 0.000 0.998 46 S HN 0.433 nan 8.310 nan 0.000 0.478 47 V N 2.516 122.417 119.914 -0.022 0.000 2.709 47 V HA 0.593 4.720 4.120 0.012 0.000 0.308 47 V C 0.153 176.249 176.094 0.003 0.000 1.062 47 V CA -1.013 61.327 62.300 0.068 0.000 0.901 47 V CB 2.041 33.966 31.823 0.170 0.000 1.003 47 V HN 0.929 nan 8.190 nan 0.000 0.425 48 S N 2.019 117.735 115.700 0.026 0.000 2.610 48 S HA 0.718 5.195 4.470 0.012 0.000 0.273 48 S C -0.768 173.848 174.600 0.027 0.000 1.274 48 S CA -0.317 57.889 58.200 0.010 0.000 1.023 48 S CB 1.863 65.072 63.200 0.015 0.000 0.962 48 S HN 0.836 nan 8.310 nan 0.000 0.523 49 D N -0.428 119.995 120.400 0.038 0.000 2.610 49 D HA 0.687 5.334 4.640 0.012 0.000 0.271 49 D C -1.899 174.480 176.300 0.131 0.000 1.174 49 D CA -0.638 53.398 54.000 0.061 0.000 0.949 49 D CB 1.732 42.564 40.800 0.053 0.000 1.430 49 D HN 0.514 nan 8.370 nan 0.000 0.467 50 F N 1.504 121.436 119.950 -0.030 0.000 2.651 50 F HA 0.381 4.915 4.527 0.011 0.000 0.329 50 F C -1.931 173.866 175.800 -0.004 0.000 1.186 50 F CA -0.519 57.468 58.000 -0.022 0.000 1.046 50 F CB 1.278 40.256 39.000 -0.036 0.000 1.296 50 F HN 0.323 nan 8.300 nan 0.000 0.497 51 D N 3.122 123.204 120.400 -0.530 0.000 2.583 51 D HA 0.281 4.928 4.640 0.012 0.000 0.248 51 D C -0.332 175.693 176.300 -0.459 0.000 1.209 51 D CA -0.691 53.137 54.000 -0.288 0.000 0.848 51 D CB 0.783 41.526 40.800 -0.094 0.000 1.431 51 D HN 0.266 nan 8.370 nan 0.000 0.436 52 N N 0.026 118.607 118.700 -0.200 0.000 2.223 52 N HA -0.090 4.657 4.740 0.012 0.000 0.185 52 N C 1.589 177.006 175.510 -0.156 0.000 1.016 52 N CA 1.648 54.605 53.050 -0.155 0.000 0.863 52 N CB -0.413 38.053 38.487 -0.035 0.000 0.983 52 N HN 0.611 nan 8.380 nan 0.000 0.429 53 A N 1.340 124.081 122.820 -0.131 0.000 1.841 53 A HA -0.070 4.257 4.320 0.012 0.000 0.214 53 A C 2.005 179.514 177.584 -0.125 0.000 1.195 53 A CA 1.333 53.310 52.037 -0.099 0.000 0.611 53 A CB -0.198 18.761 19.000 -0.068 0.000 0.835 53 A HN 0.231 nan 8.150 nan 0.000 0.443 54 K N -1.165 119.136 120.400 -0.164 0.000 2.379 54 K HA 0.319 4.646 4.320 0.012 0.000 0.194 54 K C 1.164 177.622 176.600 -0.237 0.000 1.031 54 K CA 0.379 56.571 56.287 -0.158 0.000 1.037 54 K CB 0.052 32.479 32.500 -0.123 0.000 0.824 54 K HN 0.645 nan 8.250 nan 0.000 0.516 55 G N 2.126 110.659 108.800 -0.445 0.000 2.552 55 G HA2 -0.313 3.654 3.960 0.012 0.000 0.265 55 G HA3 -0.313 3.654 3.960 0.012 0.000 0.265 55 G C -0.620 173.958 174.900 -0.537 0.000 1.234 55 G CA -0.249 44.454 45.100 -0.662 0.000 0.944 55 G HN 0.201 nan 8.290 nan 0.000 0.568 56 L N 2.235 123.391 121.223 -0.112 0.000 2.410 56 L HA 0.595 4.942 4.340 0.012 0.000 0.273 56 L C 0.518 177.397 176.870 0.014 0.000 1.144 56 L CA 0.628 55.539 54.840 0.118 0.000 0.863 56 L CB -0.029 42.168 42.059 0.230 0.000 1.140 56 L HN 1.183 nan 8.230 nan 0.000 0.463 57 N N 2.682 121.388 118.700 0.009 0.000 2.825 57 N HA 0.744 5.491 4.740 0.012 0.000 0.253 57 N C -1.916 173.580 175.510 -0.023 0.000 1.426 57 N CA -1.061 51.980 53.050 -0.015 0.000 0.851 57 N CB 1.678 40.141 38.487 -0.040 0.000 1.470 57 N HN 0.203 nan 8.380 nan 0.000 0.517 58 V N -0.209 119.671 119.914 -0.057 0.000 2.735 58 V HA 0.592 4.719 4.120 0.012 0.000 0.310 58 V C -0.684 175.263 176.094 -0.245 0.000 1.061 58 V CA -0.738 61.472 62.300 -0.150 0.000 0.913 58 V CB 1.734 33.446 31.823 -0.185 0.000 1.005 58 V HN 0.618 nan 8.190 nan 0.000 0.428 59 K N 2.503 122.700 120.400 -0.339 0.000 2.318 59 K HA 0.603 4.929 4.320 0.012 0.000 0.249 59 K C -1.139 175.034 176.600 -0.712 0.000 0.942 59 K CA -0.653 55.380 56.287 -0.425 0.000 0.808 59 K CB 1.983 34.324 32.500 -0.264 0.000 1.189 59 K HN 0.766 nan 8.250 nan 0.000 0.428 60 H N 2.094 120.865 119.070 -0.498 0.000 2.547 60 H HA 0.311 4.874 4.556 0.011 0.000 0.342 60 H C -0.883 174.098 175.328 -0.578 0.000 1.048 60 H CA -0.499 55.325 56.048 -0.374 0.000 1.204 60 H CB 1.201 30.860 29.762 -0.172 0.000 1.493 60 H HN 0.439 nan 8.280 nan 0.000 0.511 61 Y N 1.206 121.556 120.300 0.084 0.000 2.328 61 Y HA 0.184 4.741 4.550 0.012 0.000 0.336 61 Y C 0.617 176.549 175.900 0.054 0.000 0.960 61 Y CA -0.821 57.299 58.100 0.033 0.000 1.134 61 Y CB 1.737 40.167 38.460 -0.049 0.000 1.166 61 Y HN 0.411 nan 8.280 nan 0.000 0.464 62 K N 4.252 124.749 120.400 0.161 0.000 2.339 62 K HA 0.425 4.751 4.320 0.012 0.000 0.286 62 K C -1.058 175.612 176.600 0.118 0.000 1.050 62 K CA -0.056 56.303 56.287 0.120 0.000 0.956 62 K CB 0.356 32.900 32.500 0.072 0.000 0.990 62 K HN 0.708 nan 8.250 nan 0.000 0.475 63 I N 5.026 125.679 120.570 0.137 0.000 2.339 63 I HA 0.297 4.474 4.170 0.012 0.000 0.290 63 I C 0.175 176.313 176.117 0.035 0.000 0.994 63 I CA -0.715 60.657 61.300 0.120 0.000 1.191 63 I CB 1.600 39.753 38.000 0.255 0.000 1.343 63 I HN 0.542 nan 8.210 nan 0.000 0.458 64 R N 4.075 124.415 120.500 -0.267 0.000 2.573 64 R HA 0.548 4.895 4.340 0.012 0.000 0.272 64 R C -0.685 175.357 176.300 -0.431 0.000 1.009 64 R CA -0.872 54.993 56.100 -0.391 0.000 1.059 64 R CB 1.403 31.383 30.300 -0.533 0.000 1.112 64 R HN 0.291 nan 8.270 nan 0.000 0.517 65 K N 2.739 122.963 120.400 -0.293 0.000 2.578 65 K HA 0.293 4.620 4.320 0.012 0.000 0.250 65 K C -1.469 175.000 176.600 -0.219 0.000 0.955 65 K CA -0.355 55.700 56.287 -0.386 0.000 0.825 65 K CB 0.800 32.987 32.500 -0.521 0.000 1.151 65 K HN 0.364 nan 8.250 nan 0.000 0.432 66 L N 2.667 123.819 121.223 -0.119 0.000 2.475 66 L HA 0.358 4.705 4.340 0.012 0.000 0.253 66 L C 0.606 177.437 176.870 -0.064 0.000 1.198 66 L CA -0.086 54.740 54.840 -0.023 0.000 0.814 66 L CB 0.718 42.817 42.059 0.067 0.000 1.134 66 L HN 0.699 nan 8.230 nan 0.000 0.478 67 D N -1.628 118.755 120.400 -0.028 0.000 2.333 67 D HA -0.060 4.587 4.640 0.012 0.000 0.208 67 D C 1.762 178.054 176.300 -0.012 0.000 0.984 67 D CA 0.483 54.468 54.000 -0.024 0.000 0.873 67 D CB 0.224 41.016 40.800 -0.013 0.000 0.935 67 D HN 0.464 nan 8.370 nan 0.000 0.521 68 S N -0.394 115.304 115.700 -0.004 0.000 2.419 68 S HA 0.050 4.527 4.470 0.012 0.000 0.233 68 S C 1.982 176.586 174.600 0.006 0.000 1.016 68 S CA 1.037 59.239 58.200 0.003 0.000 0.974 68 S CB 0.003 63.208 63.200 0.008 0.000 0.786 68 S HN 0.510 nan 8.310 nan 0.000 0.492 69 G N 0.342 109.138 108.800 -0.007 0.000 2.336 69 G HA2 -0.041 3.926 3.960 0.012 0.000 0.194 69 G HA3 -0.041 3.926 3.960 0.012 0.000 0.194 69 G C 0.214 175.119 174.900 0.009 0.000 0.999 69 G CA -0.365 44.734 45.100 -0.003 0.000 0.669 69 G HN 0.830 nan 8.290 nan 0.000 0.482 70 G N -0.097 108.731 108.800 0.046 0.000 2.448 70 G HA2 0.601 4.568 3.960 0.012 0.000 0.285 70 G HA3 0.601 4.568 3.960 0.012 0.000 0.285 70 G C -0.675 174.301 174.900 0.127 0.000 1.176 70 G CA -0.661 44.532 45.100 0.155 0.000 0.852 70 G HN 0.199 nan 8.290 nan 0.000 0.530 71 F N 0.514 120.601 119.950 0.228 0.000 2.422 71 F HA 0.644 5.178 4.527 0.010 0.000 0.333 71 F C -0.007 175.989 175.800 0.325 0.000 1.095 71 F CA -0.253 57.862 58.000 0.193 0.000 1.038 71 F CB 1.920 41.035 39.000 0.192 0.000 1.156 71 F HN 0.613 nan 8.300 nan 0.000 0.483 72 Y N 0.032 120.556 120.300 0.373 0.000 2.662 72 Y HA 0.529 5.085 4.550 0.010 0.000 0.334 72 Y C -0.840 175.207 175.900 0.245 0.000 1.185 72 Y CA -1.402 56.887 58.100 0.314 0.000 1.074 72 Y CB 0.437 38.984 38.460 0.145 0.000 1.330 72 Y HN 0.428 nan 8.280 nan 0.000 0.458 73 I N 0.491 121.296 120.570 0.392 0.000 2.729 73 I HA 0.045 4.222 4.170 0.012 0.000 0.256 73 I C 0.726 177.070 176.117 0.377 0.000 1.115 73 I CA 0.968 62.408 61.300 0.235 0.000 1.446 73 I CB 0.566 38.597 38.000 0.052 0.000 1.176 73 I HN 0.761 nan 8.210 nan 0.000 0.446 74 T N -0.448 114.339 114.554 0.388 0.000 2.797 74 T HA 0.165 4.522 4.350 0.012 0.000 0.279 74 T C 1.157 175.907 174.700 0.083 0.000 0.991 74 T CA -0.266 61.987 62.100 0.256 0.000 0.979 74 T CB 1.310 70.255 68.868 0.128 0.000 0.943 74 T HN 0.274 nan 8.240 nan 0.000 0.444 75 S N 5.067 120.604 115.700 -0.273 0.000 2.462 75 S HA -0.129 4.348 4.470 0.012 0.000 0.243 75 S C 1.811 176.138 174.600 -0.455 0.000 1.003 75 S CA 0.439 58.110 58.200 -0.882 0.000 0.970 75 S CB -0.273 62.522 63.200 -0.674 0.000 0.762 75 S HN 0.732 nan 8.310 nan 0.000 0.510 76 R N 1.261 121.624 120.500 -0.229 0.000 2.148 76 R HA 0.079 4.426 4.340 0.012 0.000 0.223 76 R C 0.202 176.379 176.300 -0.204 0.000 1.088 76 R CA 0.860 56.855 56.100 -0.174 0.000 0.985 76 R CB -0.991 29.251 30.300 -0.096 0.000 0.880 76 R HN 0.410 nan 8.270 nan 0.000 0.451 77 T N 2.473 116.910 114.554 -0.197 0.000 3.060 77 T HA 0.312 4.669 4.350 0.012 0.000 0.367 77 T C -0.195 174.221 174.700 -0.473 0.000 1.229 77 T CA -0.396 61.502 62.100 -0.336 0.000 1.104 77 T CB 1.565 70.329 68.868 -0.174 0.000 1.083 77 T HN 0.038 nan 8.240 nan 0.000 0.524 78 Q N 1.918 121.343 119.800 -0.624 0.000 2.248 78 Q HA 0.765 5.112 4.340 0.012 0.000 0.263 78 Q C -1.089 174.340 176.000 -0.953 0.000 1.007 78 Q CA -0.841 54.664 55.803 -0.496 0.000 0.877 78 Q CB 1.916 30.547 28.738 -0.178 0.000 1.315 78 Q HN 0.514 nan 8.270 nan 0.000 0.454 79 F N -0.297 119.721 119.950 0.114 0.000 2.613 79 F HA 0.335 4.866 4.527 0.008 0.000 0.314 79 F C 0.848 176.764 175.800 0.194 0.000 1.075 79 F CA -0.980 57.069 58.000 0.083 0.000 0.945 79 F CB 1.234 40.256 39.000 0.037 0.000 1.310 79 F HN 0.400 nan 8.300 nan 0.000 0.467 80 N N 0.140 119.027 118.700 0.310 0.000 2.494 80 N HA -0.002 4.744 4.740 0.012 0.000 0.182 80 N C -0.178 175.544 175.510 0.353 0.000 1.076 80 N CA 0.570 53.792 53.050 0.287 0.000 0.908 80 N CB 0.183 38.773 38.487 0.170 0.000 0.967 80 N HN 0.595 nan 8.380 nan 0.000 0.449 81 S N -1.462 114.339 115.700 0.168 0.000 2.588 81 S HA 0.304 4.781 4.470 0.012 0.000 0.269 81 S C 0.458 174.631 174.600 -0.710 0.000 1.157 81 S CA -0.786 57.226 58.200 -0.314 0.000 0.824 81 S CB 1.180 64.309 63.200 -0.118 0.000 1.126 81 S HN -0.124 nan 8.310 nan 0.000 0.464 82 L N 1.399 121.872 121.223 -1.250 0.000 2.046 82 L HA 0.002 4.349 4.340 0.012 0.000 0.208 82 L C 2.532 179.208 176.870 -0.323 0.000 1.077 82 L CA 2.154 56.520 54.840 -0.789 0.000 0.747 82 L CB -1.269 40.386 42.059 -0.675 0.000 0.896 82 L HN 0.882 nan 8.230 nan 0.000 0.432 83 Q N -0.796 118.948 119.800 -0.092 0.000 2.061 83 Q HA -0.243 4.104 4.340 0.012 0.000 0.204 83 Q C 2.277 178.222 176.000 -0.091 0.000 0.984 83 Q CA 2.002 57.868 55.803 0.104 0.000 0.846 83 Q CB -0.383 28.453 28.738 0.163 0.000 0.902 83 Q HN 0.570 nan 8.270 nan 0.000 0.421 84 Q N -0.104 119.625 119.800 -0.119 0.000 2.124 84 Q HA -0.142 4.205 4.340 0.012 0.000 0.202 84 Q C 2.110 177.845 176.000 -0.442 0.000 0.977 84 Q CA 1.127 56.848 55.803 -0.137 0.000 0.850 84 Q CB -0.220 28.533 28.738 0.026 0.000 0.901 84 Q HN 0.410 nan 8.270 nan 0.000 0.429 85 L N -0.018 120.853 121.223 -0.588 0.000 2.017 85 L HA -0.188 4.159 4.340 0.012 0.000 0.208 85 L C 2.159 178.693 176.870 -0.559 0.000 1.073 85 L CA 0.998 55.270 54.840 -0.947 0.000 0.745 85 L CB -0.204 41.634 42.059 -0.368 0.000 0.894 85 L HN 0.036 nan 8.230 nan 0.000 0.432 86 V N 0.441 120.066 119.914 -0.481 0.000 2.332 86 V HA -0.337 3.790 4.120 0.012 0.000 0.248 86 V C 2.840 178.682 176.094 -0.420 0.000 1.055 86 V CA 1.822 63.787 62.300 -0.558 0.000 1.038 86 V CB -1.218 30.043 31.823 -0.936 0.000 0.651 86 V HN 0.631 nan 8.190 nan 0.000 0.450 87 A N -1.056 121.581 122.820 -0.305 0.000 1.902 87 A HA -0.276 4.051 4.320 0.012 0.000 0.217 87 A C 2.166 179.625 177.584 -0.208 0.000 1.181 87 A CA 2.126 54.048 52.037 -0.192 0.000 0.623 87 A CB -0.793 18.151 19.000 -0.094 0.000 0.818 87 A HN 0.647 nan 8.150 nan 0.000 0.443 88 Y N -0.967 119.082 120.300 -0.418 0.000 2.145 88 Y HA -0.252 4.303 4.550 0.010 0.000 0.286 88 Y C 2.010 177.684 175.900 -0.377 0.000 1.145 88 Y CA 2.017 59.872 58.100 -0.409 0.000 1.148 88 Y CB -0.397 37.614 38.460 -0.748 0.000 0.981 88 Y HN 0.396 nan 8.280 nan 0.000 0.507 89 Y N -0.751 119.440 120.300 -0.182 0.000 2.616 89 Y HA -0.093 4.465 4.550 0.012 0.000 0.296 89 Y C 2.312 178.020 175.900 -0.320 0.000 1.154 89 Y CA 0.811 58.773 58.100 -0.230 0.000 1.325 89 Y CB -0.039 38.281 38.460 -0.234 0.000 1.007 89 Y HN 0.063 nan 8.280 nan 0.000 0.542 90 S N -0.605 114.945 115.700 -0.250 0.000 2.527 90 S HA -0.029 4.447 4.470 0.012 0.000 0.222 90 S C 1.633 176.088 174.600 -0.243 0.000 0.985 90 S CA 0.600 58.655 58.200 -0.242 0.000 0.921 90 S CB 0.064 63.134 63.200 -0.217 0.000 0.772 90 S HN 0.323 nan 8.310 nan 0.000 0.529 91 K N 0.462 120.654 120.400 -0.347 0.000 2.399 91 K HA 0.224 4.550 4.320 0.012 0.000 0.196 91 K C -0.115 176.014 176.600 -0.785 0.000 1.103 91 K CA 0.405 56.378 56.287 -0.523 0.000 0.986 91 K CB 0.373 32.511 32.500 -0.604 0.000 0.952 91 K HN 0.413 nan 8.250 nan 0.000 0.541 92 H N -0.608 118.210 119.070 -0.420 0.000 2.609 92 H HA 0.371 4.933 4.556 0.010 0.000 0.344 92 H C 0.411 175.661 175.328 -0.130 0.000 1.040 92 H CA -0.269 55.584 56.048 -0.326 0.000 1.216 92 H CB 2.275 31.718 29.762 -0.532 0.000 1.529 92 H HN -0.045 nan 8.280 nan 0.000 0.519 93 A N 2.911 125.717 122.820 -0.023 0.000 1.897 93 A HA -0.104 4.223 4.320 0.012 0.000 0.215 93 A C 0.769 178.399 177.584 0.078 0.000 1.181 93 A CA 1.280 53.303 52.037 -0.023 0.000 0.620 93 A CB -0.050 18.890 19.000 -0.100 0.000 0.821 93 A HN 0.887 nan 8.150 nan 0.000 0.443 94 D N -2.070 118.399 120.400 0.115 0.000 3.899 94 D HA -0.222 4.425 4.640 0.012 0.000 0.146 94 D C 1.213 177.557 176.300 0.072 0.000 0.820 94 D CA 2.287 56.376 54.000 0.147 0.000 1.056 94 D CB -1.499 39.492 40.800 0.318 0.000 0.474 94 D HN 0.545 nan 8.370 nan 0.000 0.457 95 G N 0.130 108.959 108.800 0.049 0.000 3.042 95 G HA2 0.391 4.357 3.960 0.012 0.000 0.212 95 G HA3 0.391 4.357 3.960 0.012 0.000 0.212 95 G C 0.702 175.554 174.900 -0.080 0.000 1.166 95 G CA -0.093 45.008 45.100 0.003 0.000 0.767 95 G HN 0.288 nan 8.290 nan 0.000 0.546 96 L N 0.457 121.559 121.223 -0.201 0.000 2.466 96 L HA 0.109 4.456 4.340 0.012 0.000 0.257 96 L C 2.331 179.177 176.870 -0.041 0.000 1.189 96 L CA -0.879 53.753 54.840 -0.347 0.000 0.813 96 L CB 1.035 42.808 42.059 -0.477 0.000 1.118 96 L HN 0.275 nan 8.230 nan 0.000 0.471 97 C N -1.303 118.060 119.300 0.106 0.000 2.432 97 C HA 0.024 4.491 4.460 0.012 0.000 0.282 97 C C 0.841 175.931 174.990 0.166 0.000 1.388 97 C CA 0.119 59.228 59.018 0.152 0.000 1.777 97 C CB -1.284 26.570 27.740 0.190 0.000 1.882 97 C HN 0.840 nan 8.230 nan 0.000 0.520 98 H N 0.356 119.425 119.070 -0.002 0.000 3.005 98 H HA 0.305 4.867 4.556 0.011 0.000 0.311 98 H C -0.904 174.394 175.328 -0.050 0.000 1.366 98 H CA -0.477 55.565 56.048 -0.009 0.000 1.210 98 H CB 1.225 30.997 29.762 0.017 0.000 1.894 98 H HN 0.463 nan 8.280 nan 0.000 0.520 99 R N 2.833 123.164 120.500 -0.283 0.000 2.694 99 R HA 0.298 4.645 4.340 0.012 0.000 0.268 99 R C -0.236 176.070 176.300 0.010 0.000 1.061 99 R CA -0.510 55.504 56.100 -0.143 0.000 1.133 99 R CB 0.566 30.730 30.300 -0.226 0.000 1.020 99 R HN 0.245 nan 8.270 nan 0.000 0.475 100 L N 2.857 123.995 121.223 -0.142 0.000 2.455 100 L HA 0.042 4.388 4.340 0.012 0.000 0.272 100 L C 1.314 178.148 176.870 -0.060 0.000 1.174 100 L CA 0.066 54.748 54.840 -0.264 0.000 0.869 100 L CB 0.963 42.520 42.059 -0.837 0.000 1.130 100 L HN 1.050 nan 8.230 nan 0.000 0.474 101 T N -1.683 112.958 114.554 0.145 0.000 3.499 101 T HA 0.170 4.526 4.350 0.012 0.000 0.227 101 T C 0.628 175.488 174.700 0.265 0.000 0.946 101 T CA 0.475 62.676 62.100 0.168 0.000 1.368 101 T CB 0.474 69.426 68.868 0.141 0.000 1.227 101 T HN 0.617 nan 8.240 nan 0.000 0.398 102 T N 0.184 114.908 114.554 0.283 0.000 2.906 102 T HA 0.695 5.052 4.350 0.012 0.000 0.295 102 T C -0.394 174.319 174.700 0.020 0.000 1.075 102 T CA -0.840 61.387 62.100 0.211 0.000 1.005 102 T CB 1.599 70.528 68.868 0.101 0.000 1.136 102 T HN 0.281 nan 8.240 nan 0.000 0.498 103 V N 1.219 121.051 119.914 -0.137 0.000 2.673 103 V HA 0.119 4.246 4.120 0.012 0.000 0.303 103 V C 1.456 177.458 176.094 -0.154 0.000 1.046 103 V CA -0.825 61.260 62.300 -0.359 0.000 1.126 103 V CB 0.247 32.018 31.823 -0.087 0.000 0.934 103 V HN 1.215 nan 8.190 nan 0.000 0.487 104 C N 7.995 127.182 119.300 -0.188 0.000 2.653 104 C HA 0.326 4.793 4.460 0.012 0.000 0.421 104 C C -1.638 173.440 174.990 0.147 0.000 1.334 104 C CA -1.044 57.960 59.018 -0.023 0.000 1.885 104 C CB -0.081 27.603 27.740 -0.094 0.000 2.645 104 C HN 0.811 nan 8.230 nan 0.000 0.601 105 P HA 0.302 nan 4.420 nan 0.000 0.274 105 P C -0.205 177.159 177.300 0.107 0.000 1.237 105 P CA 0.039 63.186 63.100 0.079 0.000 0.793 105 P CB 0.598 32.322 31.700 0.040 0.000 0.977 106 T N 0.000 114.578 114.554 0.041 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 106 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658