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 3m2m_1_F DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNXX DATA SEQUENCE XXANTIVCNS KDDGTWGTEQ REXXXXXXPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.923 174.900 0.038 0.000 0.946 3 G CA 0.000 45.133 45.100 0.055 0.000 0.502 4 L N 1.643 122.875 121.223 0.015 0.000 2.514 4 L HA 0.556 4.895 4.340 -0.001 0.000 0.280 4 L C -0.355 176.511 176.870 -0.008 0.000 1.223 4 L CA 0.028 54.868 54.840 -0.001 0.000 0.864 4 L CB 0.671 42.716 42.059 -0.024 0.000 1.118 4 L HN 0.328 nan 8.230 nan 0.000 0.494 5 V N 4.915 124.820 119.914 -0.015 0.000 2.569 5 V HA 0.722 4.842 4.120 -0.001 0.000 0.301 5 V C -0.177 175.886 176.094 -0.052 0.000 1.044 5 V CA -0.333 61.932 62.300 -0.058 0.000 0.874 5 V CB 1.291 33.121 31.823 0.011 0.000 1.002 5 V HN 0.930 nan 8.190 nan 0.000 0.424 6 A N 3.627 126.381 122.820 -0.110 0.000 2.350 6 A HA 1.008 5.327 4.320 -0.001 0.000 0.324 6 A C -0.049 177.514 177.584 -0.034 0.000 1.118 6 A CA -0.174 51.842 52.037 -0.034 0.000 0.783 6 A CB 1.871 20.881 19.000 0.015 0.000 1.236 6 A HN 1.210 nan 8.150 nan 0.000 0.457 7 S N 1.132 116.860 115.700 0.046 0.000 2.732 7 S HA 0.617 5.086 4.470 -0.001 0.000 0.293 7 S C 0.193 174.829 174.600 0.059 0.000 1.159 7 S CA -0.371 57.892 58.200 0.104 0.000 0.847 7 S CB 1.161 64.463 63.200 0.170 0.000 1.169 7 S HN 0.895 nan 8.310 nan 0.000 0.501 8 N N -0.485 118.250 118.700 0.059 0.000 2.778 8 N HA -0.149 4.591 4.740 -0.001 0.000 0.249 8 N C -0.005 175.492 175.510 -0.022 0.000 1.069 8 N CA 1.138 54.198 53.050 0.018 0.000 0.831 8 N CB -1.490 37.002 38.487 0.008 0.000 1.142 8 N HN 0.908 nan 8.380 nan 0.000 0.573 9 L N -0.529 120.685 121.223 -0.015 0.000 2.480 9 L HA 0.348 4.687 4.340 -0.001 0.000 0.243 9 L C 0.476 177.296 176.870 -0.083 0.000 1.315 9 L CA -0.435 54.349 54.840 -0.093 0.000 1.231 9 L CB -0.361 41.703 42.059 0.008 0.000 1.444 9 L HN -0.058 nan 8.230 nan 0.000 0.409 10 N N 2.157 120.809 118.700 -0.080 0.000 2.348 10 N HA -0.032 4.707 4.740 -0.001 0.000 0.286 10 N C -0.745 174.750 175.510 -0.025 0.000 1.371 10 N CA 0.350 53.380 53.050 -0.034 0.000 0.966 10 N CB 0.195 38.661 38.487 -0.034 0.000 1.356 10 N HN 0.531 nan 8.380 nan 0.000 0.490 11 L N 3.575 124.830 121.223 0.054 0.000 2.313 11 L HA 0.458 4.797 4.340 -0.001 0.000 0.283 11 L C -0.318 176.714 176.870 0.269 0.000 1.013 11 L CA -0.505 54.422 54.840 0.145 0.000 0.816 11 L CB 1.140 43.307 42.059 0.180 0.000 1.236 11 L HN 0.560 nan 8.230 nan 0.000 0.419 12 K N 5.035 125.589 120.400 0.257 0.000 2.166 12 K HA 0.543 4.862 4.320 -0.001 0.000 0.245 12 K C -2.456 174.195 176.600 0.085 0.000 0.967 12 K CA -1.867 54.560 56.287 0.233 0.000 0.863 12 K CB 1.169 33.720 32.500 0.086 0.000 1.107 12 K HN 0.374 nan 8.250 nan 0.000 0.436 13 P HA -0.053 nan 4.420 nan 0.000 0.264 13 P C 0.419 177.538 177.300 -0.301 0.000 1.193 13 P CA 1.042 63.683 63.100 -0.766 0.000 0.763 13 P CB 0.445 31.723 31.700 -0.704 0.000 0.810 14 G N 1.916 110.578 108.800 -0.229 0.000 2.238 14 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 14 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 14 G C -0.004 174.888 174.900 -0.013 0.000 0.996 14 G CA -0.407 44.636 45.100 -0.095 0.000 0.632 14 G HN 0.531 nan 8.290 nan 0.000 0.503 15 E N -0.174 120.051 120.200 0.041 0.000 2.283 15 E HA 0.517 4.867 4.350 -0.001 0.000 0.271 15 E C -0.360 176.318 176.600 0.131 0.000 1.031 15 E CA -0.302 56.161 56.400 0.105 0.000 0.868 15 E CB 2.104 31.899 29.700 0.160 0.000 1.094 15 E HN 0.304 nan 8.360 nan 0.000 0.401 16 C N 3.727 123.089 119.300 0.103 0.000 2.322 16 C HA 0.484 4.944 4.460 -0.001 0.000 0.324 16 C C -0.797 174.221 174.990 0.046 0.000 1.284 16 C CA -0.709 58.348 59.018 0.065 0.000 1.606 16 C CB -0.479 27.273 27.740 0.020 0.000 2.251 16 C HN 0.617 nan 8.230 nan 0.000 0.502 17 L N 6.174 127.406 121.223 0.015 0.000 2.257 17 L HA 0.516 4.855 4.340 -0.001 0.000 0.290 17 L C -0.049 176.734 176.870 -0.144 0.000 1.044 17 L CA 0.375 55.160 54.840 -0.093 0.000 0.810 17 L CB 0.408 42.442 42.059 -0.041 0.000 1.193 17 L HN 0.756 nan 8.230 nan 0.000 0.425 18 K N 4.623 124.896 120.400 -0.213 0.000 2.265 18 K HA 0.632 4.951 4.320 -0.001 0.000 0.267 18 K C -1.677 174.828 176.600 -0.158 0.000 0.994 18 K CA -0.638 55.559 56.287 -0.151 0.000 0.860 18 K CB 1.240 33.667 32.500 -0.122 0.000 1.099 18 K HN 0.531 nan 8.250 nan 0.000 0.448 19 V N 5.142 125.012 119.914 -0.073 0.000 2.487 19 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 19 V C -0.481 175.655 176.094 0.070 0.000 1.028 19 V CA -0.858 61.436 62.300 -0.010 0.000 0.860 19 V CB 1.506 33.370 31.823 0.069 0.000 0.991 19 V HN 0.778 nan 8.190 nan 0.000 0.427 20 R N 2.826 123.336 120.500 0.017 0.000 2.561 20 R HA 0.789 5.129 4.340 -0.001 0.000 0.297 20 R C -0.353 175.861 176.300 -0.143 0.000 0.969 20 R CA -0.158 55.953 56.100 0.018 0.000 0.879 20 R CB 2.191 32.475 30.300 -0.026 0.000 1.178 20 R HN 0.918 nan 8.270 nan 0.000 0.445 21 G N 1.910 110.585 108.800 -0.208 0.000 2.721 21 G HA2 0.325 4.285 3.960 -0.001 0.000 0.296 21 G HA3 0.325 4.285 3.960 -0.001 0.000 0.296 21 G C -1.681 173.045 174.900 -0.290 0.000 1.383 21 G CA -0.805 43.939 45.100 -0.594 0.000 0.788 21 G HN 0.629 nan 8.290 nan 0.000 0.500 22 E N -0.068 119.945 120.200 -0.311 0.000 2.222 22 E HA 0.609 4.958 4.350 -0.001 0.000 0.267 22 E C -0.845 175.730 176.600 -0.041 0.000 0.884 22 E CA -0.951 55.386 56.400 -0.105 0.000 0.764 22 E CB 2.065 31.710 29.700 -0.092 0.000 1.169 22 E HN 0.187 nan 8.360 nan 0.000 0.413 23 L N 2.030 123.280 121.223 0.044 0.000 2.395 23 L HA 0.418 4.757 4.340 -0.001 0.000 0.269 23 L C 0.848 177.742 176.870 0.040 0.000 1.133 23 L CA -0.300 54.592 54.840 0.087 0.000 0.812 23 L CB 0.581 42.673 42.059 0.055 0.000 1.125 23 L HN 0.870 nan 8.230 nan 0.000 0.452 24 A N 4.815 127.677 122.820 0.070 0.000 2.429 24 A HA 0.310 4.629 4.320 -0.001 0.000 0.242 24 A C -1.399 176.203 177.584 0.030 0.000 1.088 24 A CA -0.673 51.392 52.037 0.045 0.000 0.784 24 A CB -0.429 18.611 19.000 0.067 0.000 1.038 24 A HN 0.669 nan 8.150 nan 0.000 0.501 25 P HA -0.115 nan 4.420 nan 0.000 0.216 25 P C 0.308 177.617 177.300 0.015 0.000 1.153 25 P CA 1.602 64.706 63.100 0.005 0.000 0.848 25 P CB 0.024 31.726 31.700 0.004 0.000 0.787 26 D N -1.100 119.321 120.400 0.036 0.000 2.561 26 D HA 0.161 4.800 4.640 -0.001 0.000 0.232 26 D C 0.070 176.428 176.300 0.096 0.000 1.198 26 D CA -0.490 53.542 54.000 0.052 0.000 0.826 26 D CB -0.777 40.050 40.800 0.045 0.000 0.992 26 D HN -0.021 nan 8.370 nan 0.000 0.490 27 A N 0.631 123.520 122.820 0.115 0.000 2.561 27 A HA 0.075 4.394 4.320 -0.001 0.000 0.251 27 A C 1.120 178.938 177.584 0.391 0.000 1.062 27 A CA 0.074 52.255 52.037 0.241 0.000 0.761 27 A CB 0.547 19.687 19.000 0.234 0.000 0.986 27 A HN 0.051 nan 8.150 nan 0.000 0.510 28 K N 0.673 121.283 120.400 0.350 0.000 2.286 28 K HA 0.177 4.497 4.320 -0.001 0.000 0.203 28 K C 0.639 177.220 176.600 -0.033 0.000 1.078 28 K CA 1.284 57.722 56.287 0.251 0.000 0.957 28 K CB 0.368 32.921 32.500 0.089 0.000 1.018 28 K HN 0.955 nan 8.250 nan 0.000 0.484 29 S N -1.233 114.439 115.700 -0.047 0.000 2.643 29 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 29 S C -1.358 173.249 174.600 0.012 0.000 1.166 29 S CA -0.995 57.001 58.200 -0.340 0.000 0.815 29 S CB 0.884 63.861 63.200 -0.371 0.000 1.139 29 S HN 0.131 nan 8.310 nan 0.000 0.472 30 F N -1.198 118.616 119.950 -0.228 0.000 2.741 30 F HA 0.889 5.415 4.527 -0.001 0.000 0.313 30 F C -2.058 173.626 175.800 -0.193 0.000 1.153 30 F CA -1.107 56.830 58.000 -0.105 0.000 0.931 30 F CB 0.882 39.877 39.000 -0.009 0.000 1.335 30 F HN 0.554 nan 8.300 nan 0.000 0.460 31 V N 1.993 122.000 119.914 0.155 0.000 2.876 31 V HA 0.695 4.814 4.120 -0.001 0.000 0.312 31 V C -1.457 174.758 176.094 0.201 0.000 1.085 31 V CA -0.690 61.602 62.300 -0.014 0.000 0.945 31 V CB 1.933 33.750 31.823 -0.010 0.000 1.017 31 V HN 0.767 nan 8.190 nan 0.000 0.428 32 L N 3.883 125.188 121.223 0.136 0.000 2.404 32 L HA 0.586 4.925 4.340 -0.001 0.000 0.272 32 L C -0.490 176.475 176.870 0.157 0.000 0.980 32 L CA -0.165 54.800 54.840 0.207 0.000 0.836 32 L CB 1.948 44.174 42.059 0.279 0.000 1.238 32 L HN 0.592 nan 8.230 nan 0.000 0.408 33 N N 5.208 124.009 118.700 0.168 0.000 2.372 33 N HA 0.667 5.406 4.740 -0.001 0.000 0.291 33 N C -1.205 174.398 175.510 0.155 0.000 1.024 33 N CA -0.372 52.814 53.050 0.226 0.000 0.873 33 N CB 2.493 41.181 38.487 0.334 0.000 1.206 33 N HN 0.407 nan 8.380 nan 0.000 0.486 34 L N 0.746 122.067 121.223 0.164 0.000 2.370 34 L HA 0.830 5.169 4.340 -0.001 0.000 0.266 34 L C 0.796 177.758 176.870 0.152 0.000 1.002 34 L CA -0.663 54.245 54.840 0.113 0.000 0.818 34 L CB 2.169 44.238 42.059 0.017 0.000 1.325 34 L HN 0.712 nan 8.230 nan 0.000 0.418 35 G N 1.247 110.143 108.800 0.160 0.000 2.513 35 G HA2 0.071 4.030 3.960 -0.001 0.000 0.182 35 G HA3 0.071 4.030 3.960 -0.001 0.000 0.182 35 G C -0.424 174.542 174.900 0.110 0.000 1.190 35 G CA -0.364 44.800 45.100 0.107 0.000 0.987 35 G HN 0.350 nan 8.290 nan 0.000 0.479 36 K N 0.741 121.166 120.400 0.041 0.000 2.214 36 K HA 0.261 4.580 4.320 -0.001 0.000 0.201 36 K C 0.619 177.177 176.600 -0.069 0.000 1.049 36 K CA 1.726 58.020 56.287 0.011 0.000 0.978 36 K CB 0.261 32.746 32.500 -0.024 0.000 0.842 36 K HN 0.802 nan 8.250 nan 0.000 0.474 37 D N -1.778 118.456 120.400 -0.277 0.000 2.838 37 D HA 0.021 4.661 4.640 -0.001 0.000 0.334 37 D C 0.447 176.195 176.300 -0.920 0.000 1.315 37 D CA -0.186 53.398 54.000 -0.692 0.000 0.917 37 D CB 0.642 41.221 40.800 -0.368 0.000 1.435 37 D HN -0.108 nan 8.370 nan 0.000 0.517 38 S N -0.566 114.583 115.700 -0.918 0.000 2.442 38 S HA -0.142 4.327 4.470 -0.001 0.000 0.236 38 S C 0.876 175.313 174.600 -0.272 0.000 1.007 38 S CA 0.887 58.797 58.200 -0.484 0.000 0.965 38 S CB -0.497 62.553 63.200 -0.250 0.000 0.773 38 S HN 0.444 nan 8.310 nan 0.000 0.504 39 N N 1.645 120.183 118.700 -0.271 0.000 2.205 39 N HA 0.162 4.902 4.740 -0.001 0.000 0.201 39 N C -0.646 174.734 175.510 -0.217 0.000 1.128 39 N CA 0.067 52.972 53.050 -0.241 0.000 0.867 39 N CB 0.165 38.535 38.487 -0.196 0.000 0.996 39 N HN 0.453 nan 8.380 nan 0.000 0.503 40 N N 1.169 119.760 118.700 -0.181 0.000 2.716 40 N HA 0.276 5.015 4.740 -0.001 0.000 0.253 40 N C -1.111 174.367 175.510 -0.053 0.000 1.170 40 N CA -0.123 52.860 53.050 -0.112 0.000 0.807 40 N CB 1.722 40.156 38.487 -0.089 0.000 1.183 40 N HN -0.013 nan 8.380 nan 0.000 0.524 41 L N 1.225 122.434 121.223 -0.025 0.000 2.305 41 L HA 0.406 4.746 4.340 -0.001 0.000 0.284 41 L C 1.713 178.650 176.870 0.111 0.000 1.013 41 L CA -0.903 53.980 54.840 0.071 0.000 0.819 41 L CB 1.425 43.555 42.059 0.118 0.000 1.227 41 L HN 0.510 nan 8.230 nan 0.000 0.417 42 C N 1.453 120.822 119.300 0.114 0.000 2.514 42 C HA 0.374 4.834 4.460 -0.001 0.000 0.271 42 C C 0.352 175.487 174.990 0.242 0.000 1.399 42 C CA -0.238 58.875 59.018 0.159 0.000 1.765 42 C CB -0.682 27.111 27.740 0.087 0.000 1.893 42 C HN 0.655 nan 8.230 nan 0.000 0.531 43 L N 0.431 121.758 121.223 0.173 0.000 2.505 43 L HA 0.538 4.877 4.340 -0.001 0.000 0.266 43 L C -1.254 175.718 176.870 0.169 0.000 0.954 43 L CA -0.569 54.339 54.840 0.114 0.000 0.852 43 L CB 1.256 43.348 42.059 0.055 0.000 1.282 43 L HN 0.372 nan 8.230 nan 0.000 0.403 44 H N 4.863 123.949 119.070 0.027 0.000 2.736 44 H HA 0.406 4.961 4.556 -0.001 0.000 0.271 44 H C -1.786 173.546 175.328 0.006 0.000 1.184 44 H CA -0.512 55.591 56.048 0.092 0.000 1.378 44 H CB 0.472 30.352 29.762 0.198 0.000 1.428 44 H HN 0.505 nan 8.280 nan 0.000 0.500 45 F N 4.854 124.601 119.950 -0.339 0.000 2.413 45 F HA 0.279 4.805 4.527 -0.001 0.000 0.359 45 F C -0.346 175.128 175.800 -0.543 0.000 1.122 45 F CA -0.288 57.498 58.000 -0.356 0.000 1.160 45 F CB 0.251 39.134 39.000 -0.194 0.000 1.146 45 F HN 0.669 nan 8.300 nan 0.000 0.514 46 N N 8.602 126.698 118.700 -1.006 0.000 2.716 46 N HA 0.307 5.047 4.740 -0.001 0.000 0.253 46 N C -3.071 171.828 175.510 -1.017 0.000 1.170 46 N CA -1.822 50.641 53.050 -0.980 0.000 0.807 46 N CB 1.346 39.394 38.487 -0.731 0.000 1.183 46 N HN 0.224 nan 8.380 nan 0.000 0.524 47 P HA 0.249 nan 4.420 nan 0.000 0.278 47 P C -1.167 175.534 177.300 -0.999 0.000 1.238 47 P CA -0.245 62.212 63.100 -1.072 0.000 0.794 47 P CB 1.424 32.467 31.700 -1.095 0.000 0.955 48 R N 1.812 121.831 120.500 -0.802 0.000 2.574 48 R HA 0.398 4.737 4.340 -0.001 0.000 0.288 48 R C -0.265 175.664 176.300 -0.620 0.000 1.004 48 R CA -0.498 55.126 56.100 -0.793 0.000 0.895 48 R CB 1.284 31.308 30.300 -0.460 0.000 1.191 48 R HN 0.414 nan 8.270 nan 0.000 0.444 49 F N 0.249 120.150 119.950 -0.082 0.000 2.647 49 F HA 0.370 4.896 4.527 -0.001 0.000 0.300 49 F C 0.454 176.230 175.800 -0.040 0.000 1.106 49 F CA -0.660 57.314 58.000 -0.043 0.000 1.313 49 F CB 0.283 39.279 39.000 -0.007 0.000 1.007 49 F HN 0.455 nan 8.300 nan 0.000 0.536 56 N N 0.416 119.066 118.700 -0.084 0.000 2.522 56 N HA -0.127 4.612 4.740 -0.001 0.000 0.281 56 N C -0.349 175.099 175.510 -0.103 0.000 1.267 56 N CA 1.901 54.907 53.050 -0.072 0.000 0.675 56 N CB -0.569 37.912 38.487 -0.009 0.000 0.890 56 N HN 1.242 nan 8.380 nan 0.000 0.542 57 T N 0.497 114.949 114.554 -0.171 0.000 2.718 57 T HA 0.616 4.965 4.350 -0.001 0.000 0.306 57 T C -1.260 173.272 174.700 -0.280 0.000 1.485 57 T CA -0.589 61.400 62.100 -0.186 0.000 0.997 57 T CB 1.300 70.069 68.868 -0.165 0.000 1.504 57 T HN 0.198 nan 8.240 nan 0.000 0.497 58 I N 2.953 123.350 120.570 -0.288 0.000 2.405 58 I HA 0.394 4.564 4.170 -0.001 0.000 0.280 58 I C -0.161 175.748 176.117 -0.348 0.000 1.027 58 I CA -0.869 60.194 61.300 -0.395 0.000 1.161 58 I CB 1.618 39.410 38.000 -0.346 0.000 1.300 58 I HN 0.332 nan 8.210 nan 0.000 0.463 59 V N 5.453 125.147 119.914 -0.367 0.000 2.614 59 V HA 0.158 4.277 4.120 -0.001 0.000 0.291 59 V C 0.099 176.033 176.094 -0.266 0.000 1.049 59 V CA -0.004 62.138 62.300 -0.264 0.000 1.038 59 V CB 1.230 32.910 31.823 -0.238 0.000 0.980 59 V HN 0.765 nan 8.190 nan 0.000 0.481 60 C N 5.037 124.234 119.300 -0.172 0.000 2.563 60 C HA 0.775 5.235 4.460 -0.001 0.000 0.314 60 C C 0.100 174.988 174.990 -0.169 0.000 1.199 60 C CA -0.599 58.260 59.018 -0.265 0.000 1.564 60 C CB 1.583 29.085 27.740 -0.397 0.000 2.173 60 C HN 0.991 nan 8.230 nan 0.000 0.485 61 N N 0.088 118.686 118.700 -0.171 0.000 3.179 61 N HA 0.628 5.367 4.740 -0.001 0.000 0.250 61 N C -1.345 174.356 175.510 0.319 0.000 1.507 61 N CA -0.142 53.026 53.050 0.197 0.000 0.883 61 N CB 2.142 40.770 38.487 0.235 0.000 1.435 61 N HN 0.818 nan 8.380 nan 0.000 0.532 62 S N -0.546 115.425 115.700 0.451 0.000 2.595 62 S HA 0.679 5.148 4.470 -0.001 0.000 0.281 62 S C -1.224 173.523 174.600 0.245 0.000 1.117 62 S CA -0.794 57.621 58.200 0.359 0.000 0.873 62 S CB 2.454 65.870 63.200 0.360 0.000 1.108 62 S HN 0.567 nan 8.310 nan 0.000 0.477 63 K N 0.859 121.285 120.400 0.044 0.000 2.507 63 K HA 0.389 4.708 4.320 -0.001 0.000 0.252 63 K C -2.072 174.441 176.600 -0.145 0.000 0.943 63 K CA -0.387 55.774 56.287 -0.209 0.000 0.808 63 K CB 1.520 33.644 32.500 -0.627 0.000 1.142 63 K HN 0.727 nan 8.250 nan 0.000 0.426 64 D N 3.099 123.423 120.400 -0.128 0.000 2.217 64 D HA 0.109 4.749 4.640 -0.001 0.000 0.243 64 D C -0.399 175.826 176.300 -0.124 0.000 1.054 64 D CA 0.159 54.106 54.000 -0.088 0.000 0.838 64 D CB 1.275 42.052 40.800 -0.038 0.000 1.162 64 D HN 0.741 nan 8.370 nan 0.000 0.472 65 D N 3.103 123.436 120.400 -0.111 0.000 2.730 65 D HA -0.226 4.413 4.640 -0.001 0.000 0.227 65 D C 1.049 177.259 176.300 -0.151 0.000 1.196 65 D CA 1.997 55.930 54.000 -0.113 0.000 0.620 65 D CB -1.031 39.723 40.800 -0.077 0.000 1.012 65 D HN 0.840 nan 8.370 nan 0.000 0.411 66 G N -0.976 107.690 108.800 -0.224 0.000 2.199 66 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 66 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 66 G C 0.395 175.068 174.900 -0.379 0.000 0.982 66 G CA 1.094 46.017 45.100 -0.294 0.000 0.632 66 G HN 1.317 nan 8.290 nan 0.000 0.529 67 T N -1.511 112.864 114.554 -0.298 0.000 2.794 67 T HA 0.563 4.913 4.350 -0.001 0.000 0.280 67 T C 0.394 174.943 174.700 -0.252 0.000 0.987 67 T CA -0.571 61.384 62.100 -0.242 0.000 0.993 67 T CB 1.246 70.062 68.868 -0.087 0.000 0.939 67 T HN 0.373 nan 8.240 nan 0.000 0.449 68 W N 1.987 123.272 121.300 -0.026 0.000 2.089 68 W HA 0.494 5.154 4.660 0.000 0.000 0.355 68 W C 1.147 177.669 176.519 0.006 0.000 1.305 68 W CA 0.057 57.388 57.345 -0.023 0.000 1.281 68 W CB 0.380 29.812 29.460 -0.047 0.000 1.183 68 W HN 1.100 nan 8.180 nan 0.000 0.604 69 G N -0.453 108.542 108.800 0.325 0.000 2.644 69 G HA2 0.415 4.375 3.960 -0.001 0.000 0.307 69 G HA3 0.415 4.375 3.960 -0.001 0.000 0.307 69 G C -0.979 174.039 174.900 0.198 0.000 1.250 69 G CA -0.954 44.271 45.100 0.208 0.000 0.996 69 G HN 0.244 nan 8.290 nan 0.000 0.489 70 T N 1.134 115.773 114.554 0.141 0.000 2.656 70 T HA 0.021 4.370 4.350 -0.001 0.000 0.263 70 T C 0.643 175.427 174.700 0.141 0.000 1.017 70 T CA 0.870 63.038 62.100 0.112 0.000 1.216 70 T CB -0.143 68.774 68.868 0.081 0.000 0.989 70 T HN 0.544 nan 8.240 nan 0.000 0.507 71 E N 3.398 123.655 120.200 0.094 0.000 2.392 71 E HA 0.102 4.451 4.350 -0.001 0.000 0.264 71 E C -0.091 176.557 176.600 0.080 0.000 1.024 71 E CA -0.355 56.088 56.400 0.072 0.000 0.903 71 E CB 0.557 30.244 29.700 -0.022 0.000 0.963 71 E HN 0.620 nan 8.360 nan 0.000 0.432 72 Q N 4.016 123.881 119.800 0.108 0.000 2.275 72 Q HA 0.298 4.638 4.340 -0.001 0.000 0.266 72 Q C -1.367 174.648 176.000 0.025 0.000 1.002 72 Q CA -0.751 55.114 55.803 0.103 0.000 0.761 72 Q CB 1.125 30.005 28.738 0.237 0.000 1.255 72 Q HN 0.518 nan 8.270 nan 0.000 0.446 73 R N 2.521 123.004 120.500 -0.030 0.000 2.407 73 R HA 0.465 4.804 4.340 -0.001 0.000 0.303 73 R C -0.509 175.725 176.300 -0.110 0.000 0.981 73 R CA -0.300 55.744 56.100 -0.093 0.000 0.905 73 R CB 1.350 31.590 30.300 -0.099 0.000 1.099 73 R HN 0.722 nan 8.270 nan 0.000 0.459 82 G N 0.369 109.138 108.800 -0.052 0.000 2.216 82 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.269 82 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.269 82 G C 0.509 175.389 174.900 -0.034 0.000 0.981 82 G CA 1.198 46.279 45.100 -0.032 0.000 0.658 82 G HN 1.104 nan 8.290 nan 0.000 0.539 83 S N -1.073 114.602 115.700 -0.042 0.000 2.690 83 S HA 0.793 5.262 4.470 -0.001 0.000 0.285 83 S C -0.261 174.329 174.600 -0.015 0.000 1.135 83 S CA -0.775 57.407 58.200 -0.031 0.000 1.020 83 S CB 1.732 64.910 63.200 -0.036 0.000 1.159 83 S HN 0.459 nan 8.310 nan 0.000 0.534 84 I N 1.896 122.462 120.570 -0.006 0.000 2.464 84 I HA 0.317 4.487 4.170 -0.001 0.000 0.277 84 I C 0.536 176.675 176.117 0.036 0.000 1.040 84 I CA 0.003 61.305 61.300 0.004 0.000 1.153 84 I CB 1.023 39.011 38.000 -0.020 0.000 1.274 84 I HN 0.919 nan 8.210 nan 0.000 0.469 85 T N 1.488 116.096 114.554 0.090 0.000 2.852 85 T HA 0.751 5.101 4.350 -0.001 0.000 0.281 85 T C -0.258 174.523 174.700 0.135 0.000 0.993 85 T CA -0.766 61.396 62.100 0.105 0.000 0.933 85 T CB 1.933 70.871 68.868 0.116 0.000 1.187 85 T HN 0.508 nan 8.240 nan 0.000 0.559 86 E N -0.584 119.684 120.200 0.114 0.000 2.335 86 E HA 0.568 4.917 4.350 -0.001 0.000 0.280 86 E C -1.815 174.827 176.600 0.070 0.000 0.918 86 E CA -0.806 55.653 56.400 0.098 0.000 0.765 86 E CB 2.191 31.919 29.700 0.047 0.000 1.218 86 E HN 0.497 nan 8.360 nan 0.000 0.425 90 T N 5.179 119.743 114.554 0.017 0.000 2.883 90 T HA 0.846 5.196 4.350 -0.001 0.000 0.296 90 T C -0.991 173.865 174.700 0.258 0.000 1.117 90 T CA -0.720 61.461 62.100 0.135 0.000 1.006 90 T CB 2.440 71.337 68.868 0.048 0.000 1.191 90 T HN 0.544 nan 8.240 nan 0.000 0.508 91 F N -0.124 119.822 119.950 -0.007 0.000 2.779 91 F HA 0.814 5.340 4.527 -0.001 0.000 0.316 91 F C -1.821 173.986 175.800 0.012 0.000 1.164 91 F CA -1.093 56.912 58.000 0.008 0.000 0.924 91 F CB 1.466 40.483 39.000 0.029 0.000 1.348 91 F HN 0.678 nan 8.300 nan 0.000 0.467 92 D N -0.559 119.694 120.400 -0.244 0.000 2.921 92 D HA 0.181 4.820 4.640 -0.001 0.000 0.329 92 D C 0.186 176.425 176.300 -0.102 0.000 1.293 92 D CA -0.370 53.424 54.000 -0.344 0.000 0.964 92 D CB 0.302 40.996 40.800 -0.176 0.000 1.435 92 D HN 0.434 nan 8.370 nan 0.000 0.548 93 Q N -0.150 119.603 119.800 -0.078 0.000 2.061 93 Q HA -0.043 4.297 4.340 -0.001 0.000 0.204 93 Q C 1.993 178.014 176.000 0.034 0.000 0.984 93 Q CA 2.561 58.363 55.803 -0.001 0.000 0.846 93 Q CB -0.938 27.789 28.738 -0.017 0.000 0.902 93 Q HN 0.634 nan 8.270 nan 0.000 0.421 94 A N 1.019 123.849 122.820 0.016 0.000 1.840 94 A HA -0.059 4.261 4.320 -0.001 0.000 0.214 94 A C 0.292 177.900 177.584 0.041 0.000 1.198 94 A CA 1.662 53.711 52.037 0.020 0.000 0.608 94 A CB -0.129 18.875 19.000 0.006 0.000 0.839 94 A HN 0.536 nan 8.150 nan 0.000 0.443 95 D N -3.681 116.758 120.400 0.065 0.000 2.692 95 D HA 0.515 5.154 4.640 -0.001 0.000 0.290 95 D C -1.185 175.211 176.300 0.160 0.000 1.281 95 D CA -0.802 53.259 54.000 0.101 0.000 0.804 95 D CB 0.296 41.132 40.800 0.059 0.000 1.331 95 D HN 0.025 nan 8.370 nan 0.000 0.432 96 L N -0.158 121.185 121.223 0.201 0.000 2.379 96 L HA 0.659 4.998 4.340 -0.001 0.000 0.269 96 L C 0.243 177.164 176.870 0.085 0.000 1.084 96 L CA -0.030 54.928 54.840 0.197 0.000 0.802 96 L CB 1.539 43.718 42.059 0.199 0.000 1.175 96 L HN 0.483 nan 8.230 nan 0.000 0.448 97 T N 2.656 117.211 114.554 0.002 0.000 2.864 97 T HA 0.598 4.947 4.350 -0.001 0.000 0.299 97 T C -0.374 174.166 174.700 -0.267 0.000 1.011 97 T CA -0.247 61.776 62.100 -0.128 0.000 0.975 97 T CB 0.563 69.381 68.868 -0.084 0.000 0.962 97 T HN 0.127 nan 8.240 nan 0.000 0.448 98 I N 3.096 123.340 120.570 -0.544 0.000 2.342 98 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 98 I C 0.397 176.152 176.117 -0.603 0.000 1.010 98 I CA -0.258 60.634 61.300 -0.681 0.000 1.308 98 I CB 1.038 38.387 38.000 -1.085 0.000 1.400 98 I HN 0.326 nan 8.210 nan 0.000 0.488 99 K N 7.103 127.284 120.400 -0.365 0.000 2.425 99 K HA 0.564 4.883 4.320 -0.001 0.000 0.259 99 K C -0.964 175.556 176.600 -0.133 0.000 0.978 99 K CA -0.566 55.583 56.287 -0.230 0.000 0.883 99 K CB 0.814 33.225 32.500 -0.148 0.000 1.110 99 K HN 0.514 nan 8.250 nan 0.000 0.436 100 L N 5.402 126.603 121.223 -0.038 0.000 2.466 100 L HA 0.281 4.620 4.340 -0.001 0.000 0.257 100 L C -1.060 175.853 176.870 0.073 0.000 1.189 100 L CA -1.725 53.164 54.840 0.081 0.000 0.813 100 L CB 0.327 42.518 42.059 0.220 0.000 1.118 100 L HN 0.573 nan 8.230 nan 0.000 0.471 101 P HA -0.190 nan 4.420 nan 0.000 0.221 101 P C 0.503 177.844 177.300 0.069 0.000 1.145 101 P CA 1.263 64.404 63.100 0.068 0.000 0.795 101 P CB -0.058 31.686 31.700 0.073 0.000 0.775 102 D N -1.188 119.269 120.400 0.096 0.000 2.352 102 D HA 0.024 4.663 4.640 -0.001 0.000 0.232 102 D C 1.518 177.875 176.300 0.096 0.000 1.055 102 D CA 0.751 54.805 54.000 0.091 0.000 0.891 102 D CB -0.677 40.184 40.800 0.103 0.000 0.897 102 D HN 0.290 nan 8.370 nan 0.000 0.529 103 G N 0.237 109.089 108.800 0.086 0.000 2.317 103 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.227 103 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.227 103 G C 0.252 175.206 174.900 0.090 0.000 1.042 103 G CA 0.291 45.432 45.100 0.069 0.000 0.623 103 G HN 0.752 nan 8.290 nan 0.000 0.509 104 H N 2.687 121.785 119.070 0.047 0.000 2.948 104 H HA 0.500 5.056 4.556 -0.001 0.000 0.351 104 H C 0.435 175.801 175.328 0.063 0.000 1.079 104 H CA 1.107 57.195 56.048 0.067 0.000 1.407 104 H CB 0.396 30.216 29.762 0.096 0.000 1.373 104 H HN 0.716 nan 8.280 nan 0.000 0.605 105 E N 4.393 124.190 120.200 -0.671 0.000 2.343 105 E HA 0.407 4.757 4.350 -0.001 0.000 0.278 105 E C -1.541 174.794 176.600 -0.442 0.000 0.910 105 E CA -0.979 55.109 56.400 -0.520 0.000 0.757 105 E CB 1.588 31.118 29.700 -0.283 0.000 1.218 105 E HN 0.433 nan 8.360 nan 0.000 0.435 106 F N -0.319 119.473 119.950 -0.263 0.000 2.631 106 F HA 0.744 5.270 4.527 -0.001 0.000 0.328 106 F C -0.786 175.016 175.800 0.004 0.000 1.067 106 F CA -1.204 56.745 58.000 -0.086 0.000 0.969 106 F CB 1.537 40.544 39.000 0.011 0.000 1.332 106 F HN 0.268 nan 8.300 nan 0.000 0.490 107 K N 0.857 121.445 120.400 0.313 0.000 2.281 107 K HA 0.627 4.946 4.320 -0.001 0.000 0.242 107 K C -2.116 174.740 176.600 0.427 0.000 0.971 107 K CA -0.794 55.629 56.287 0.226 0.000 0.834 107 K CB 2.750 35.323 32.500 0.122 0.000 1.181 107 K HN 0.730 nan 8.250 nan 0.000 0.435 108 F N 3.354 123.406 119.950 0.170 0.000 2.573 108 F HA 0.323 4.849 4.527 -0.001 0.000 0.316 108 F C -2.446 173.428 175.800 0.123 0.000 1.148 108 F CA -2.088 56.020 58.000 0.179 0.000 0.940 108 F CB 1.727 40.863 39.000 0.226 0.000 1.214 108 F HN 0.320 nan 8.300 nan 0.000 0.448 109 P HA -0.039 nan 4.420 nan 0.000 0.266 109 P C -0.789 176.403 177.300 -0.180 0.000 1.195 109 P CA 0.025 62.956 63.100 -0.282 0.000 0.768 109 P CB 0.728 32.237 31.700 -0.318 0.000 0.838 110 N N 3.022 121.721 118.700 -0.002 0.000 3.245 110 N HA 0.033 4.772 4.740 -0.001 0.000 0.296 110 N C 1.245 176.780 175.510 0.041 0.000 1.254 110 N CA -0.102 53.000 53.050 0.086 0.000 1.190 110 N CB -0.479 38.095 38.487 0.146 0.000 1.460 110 N HN 0.241 nan 8.380 nan 0.000 0.538 111 R N 0.307 120.809 120.500 0.004 0.000 2.112 111 R HA -0.162 4.178 4.340 -0.001 0.000 0.242 111 R C 1.324 177.645 176.300 0.035 0.000 1.137 111 R CA 1.372 57.474 56.100 0.004 0.000 0.944 111 R CB -0.196 30.109 30.300 0.008 0.000 0.857 111 R HN 0.279 nan 8.270 nan 0.000 0.435 112 L N 0.393 121.651 121.223 0.059 0.000 2.191 112 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 112 L C 0.457 177.357 176.870 0.051 0.000 1.103 112 L CA 1.306 56.176 54.840 0.049 0.000 0.769 112 L CB -0.842 41.248 42.059 0.051 0.000 0.908 112 L HN 0.394 nan 8.230 nan 0.000 0.438 113 N N -0.268 118.472 118.700 0.067 0.000 2.780 113 N HA -0.180 4.560 4.740 -0.001 0.000 0.247 113 N C -0.018 175.547 175.510 0.091 0.000 1.076 113 N CA 0.090 53.186 53.050 0.076 0.000 0.688 113 N CB -0.546 37.970 38.487 0.049 0.000 0.957 113 N HN 0.388 nan 8.380 nan 0.000 0.551 114 M N -1.382 118.286 119.600 0.113 0.000 2.274 114 M HA 0.359 4.838 4.480 -0.001 0.000 0.344 114 M C 0.563 176.994 176.300 0.217 0.000 1.161 114 M CA -0.135 55.237 55.300 0.119 0.000 1.126 114 M CB 1.241 33.887 32.600 0.076 0.000 1.522 114 M HN -0.094 nan 8.290 nan 0.000 0.461 115 E N 1.144 121.458 120.200 0.190 0.000 2.474 115 E HA 0.430 4.779 4.350 -0.001 0.000 0.195 115 E C -0.507 176.288 176.600 0.325 0.000 1.039 115 E CA 0.094 56.636 56.400 0.236 0.000 0.881 115 E CB 0.795 30.563 29.700 0.113 0.000 0.970 115 E HN 0.750 nan 8.360 nan 0.000 0.486 116 A N 0.385 123.360 122.820 0.259 0.000 2.520 116 A HA 0.631 4.950 4.320 -0.001 0.000 0.298 116 A C -1.231 176.382 177.584 0.048 0.000 1.051 116 A CA -0.646 51.518 52.037 0.212 0.000 0.690 116 A CB 1.126 20.202 19.000 0.127 0.000 1.281 116 A HN 0.101 nan 8.150 nan 0.000 0.402 117 I N 1.824 122.378 120.570 -0.027 0.000 2.355 117 I HA 0.294 4.463 4.170 -0.001 0.000 0.288 117 I C -0.060 176.064 176.117 0.012 0.000 0.999 117 I CA -0.351 60.893 61.300 -0.093 0.000 1.163 117 I CB 1.854 39.694 38.000 -0.266 0.000 1.316 117 I HN 0.819 nan 8.210 nan 0.000 0.454 118 N N 4.122 122.855 118.700 0.055 0.000 2.171 118 N HA 0.108 4.848 4.740 -0.001 0.000 0.212 118 N C -0.928 174.675 175.510 0.154 0.000 1.184 118 N CA -0.194 52.904 53.050 0.080 0.000 0.888 118 N CB 0.685 39.213 38.487 0.068 0.000 1.038 118 N HN 0.499 nan 8.380 nan 0.000 0.517 119 Y N 1.009 121.315 120.300 0.010 0.000 2.442 119 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 119 Y C -1.394 174.531 175.900 0.041 0.000 0.976 119 Y CA -1.116 57.000 58.100 0.026 0.000 1.040 119 Y CB 1.217 39.688 38.460 0.017 0.000 1.228 119 Y HN -0.212 nan 8.280 nan 0.000 0.451 120 M N 5.263 124.470 119.600 -0.656 0.000 2.433 120 M HA 0.859 5.339 4.480 -0.001 0.000 0.290 120 M C -2.118 173.776 176.300 -0.676 0.000 1.173 120 M CA -0.621 54.395 55.300 -0.474 0.000 0.905 120 M CB 2.139 34.644 32.600 -0.159 0.000 1.692 120 M HN 0.864 nan 8.290 nan 0.000 0.462 121 A N 2.819 125.429 122.820 -0.351 0.000 2.459 121 A HA 0.892 5.211 4.320 -0.001 0.000 0.296 121 A C -1.517 176.090 177.584 0.039 0.000 1.039 121 A CA -0.469 51.471 52.037 -0.161 0.000 0.698 121 A CB 1.450 20.417 19.000 -0.055 0.000 1.261 121 A HN 1.032 nan 8.150 nan 0.000 0.405 122 A N 1.600 124.468 122.820 0.080 0.000 2.325 122 A HA 0.860 5.179 4.320 -0.001 0.000 0.333 122 A C -0.785 176.903 177.584 0.174 0.000 1.155 122 A CA -0.316 51.830 52.037 0.181 0.000 0.814 122 A CB 1.109 20.219 19.000 0.182 0.000 1.206 122 A HN 0.886 nan 8.150 nan 0.000 0.482 123 D N -0.727 119.809 120.400 0.227 0.000 2.717 123 D HA 0.567 5.207 4.640 -0.001 0.000 0.223 123 D C 0.026 176.460 176.300 0.222 0.000 1.240 123 D CA 1.172 55.285 54.000 0.188 0.000 0.801 123 D CB 1.679 42.581 40.800 0.170 0.000 1.556 123 D HN 1.682 nan 8.370 nan 0.000 0.462 124 G N 2.198 111.107 108.800 0.181 0.000 2.428 124 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.202 124 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.202 124 G C -0.887 174.141 174.900 0.215 0.000 1.247 124 G CA -0.187 45.029 45.100 0.193 0.000 1.020 124 G HN 0.508 nan 8.290 nan 0.000 0.529 125 D N 0.691 121.246 120.400 0.257 0.000 3.085 125 D HA 0.424 5.063 4.640 -0.001 0.000 0.243 125 D C -0.469 176.005 176.300 0.290 0.000 1.232 125 D CA 0.568 54.710 54.000 0.237 0.000 0.913 125 D CB 0.003 40.946 40.800 0.238 0.000 1.108 125 D HN 0.271 nan 8.370 nan 0.000 0.468 126 F N 1.203 121.163 119.950 0.017 0.000 2.557 126 F HA 0.294 4.820 4.527 -0.001 0.000 0.316 126 F C -0.665 175.081 175.800 -0.090 0.000 1.141 126 F CA -1.293 56.618 58.000 -0.148 0.000 0.922 126 F CB 1.711 40.499 39.000 -0.354 0.000 1.194 126 F HN -0.326 nan 8.300 nan 0.000 0.443 127 K N 7.869 127.972 120.400 -0.495 0.000 2.404 127 K HA 0.421 4.740 4.320 -0.001 0.000 0.257 127 K C -0.645 175.574 176.600 -0.635 0.000 1.026 127 K CA -0.631 55.404 56.287 -0.421 0.000 0.951 127 K CB 0.458 32.823 32.500 -0.226 0.000 1.203 127 K HN 0.533 nan 8.250 nan 0.000 0.446 128 I N 4.402 124.630 120.570 -0.570 0.000 2.775 128 I HA -0.049 4.121 4.170 -0.001 0.000 0.290 128 I C 0.636 176.579 176.117 -0.290 0.000 1.203 128 I CA 0.767 61.787 61.300 -0.467 0.000 1.433 128 I CB 0.064 37.914 38.000 -0.250 0.000 1.354 128 I HN 0.658 nan 8.210 nan 0.000 0.579 132 A N 4.198 126.729 122.820 -0.482 0.000 2.469 132 A HA 1.022 5.342 4.320 -0.001 0.000 0.299 132 A C -1.620 175.537 177.584 -0.711 0.000 1.098 132 A CA -0.492 51.290 52.037 -0.425 0.000 0.737 132 A CB 1.648 20.546 19.000 -0.170 0.000 1.312 132 A HN 0.748 nan 8.150 nan 0.000 0.414 133 F N 1.553 121.507 119.950 0.006 0.000 2.434 133 F HA 0.421 4.947 4.527 -0.001 0.000 0.355 133 F C 0.461 176.268 175.800 0.012 0.000 1.115 133 F CA -0.396 57.612 58.000 0.013 0.000 1.010 133 F CB 1.626 40.636 39.000 0.016 0.000 1.234 133 F HN 0.513 nan 8.300 nan 0.000 0.439 134 E N 0.000 120.265 120.200 0.109 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 134 E CA 0.000 56.444 56.400 0.073 0.000 0.976 134 E CB 0.000 29.715 29.700 0.026 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440