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 2xcj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNTISEKIVL MRKSEYLSRQ QLADLTGVPY GTLSYYESGR STPPTDVMMN DATA SEQUENCE ILQTPQFTKY TLWFMTNQIA PESGQIAPAL AHFG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 N N 2.399 121.062 118.700 -0.063 0.000 2.240 3 N HA 0.533 5.271 4.740 -0.003 0.000 0.302 3 N C -0.164 175.245 175.510 -0.168 0.000 1.106 3 N CA -0.476 52.525 53.050 -0.082 0.000 0.778 3 N CB 2.103 40.565 38.487 -0.040 0.000 1.431 3 N HN 0.818 nan 8.380 nan 0.000 0.479 4 T N -1.821 112.660 114.554 -0.123 0.000 2.788 4 T HA 0.327 4.675 4.350 -0.003 0.000 0.287 4 T C 1.926 176.515 174.700 -0.185 0.000 1.007 4 T CA -0.520 61.495 62.100 -0.142 0.000 1.005 4 T CB 0.588 69.410 68.868 -0.077 0.000 1.012 4 T HN 0.387 nan 8.240 nan 0.000 0.530 5 I N 1.226 121.686 120.570 -0.183 0.000 2.151 5 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 5 I C 3.012 179.134 176.117 0.009 0.000 1.080 5 I CA 2.138 63.355 61.300 -0.139 0.000 1.339 5 I CB -0.575 37.398 38.000 -0.044 0.000 1.039 5 I HN 0.918 nan 8.210 nan 0.000 0.409 6 S N 0.255 115.966 115.700 0.017 0.000 2.368 6 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 6 S C 1.816 176.451 174.600 0.058 0.000 1.030 6 S CA 1.260 59.499 58.200 0.065 0.000 0.999 6 S CB -0.609 62.625 63.200 0.056 0.000 0.844 6 S HN 0.496 nan 8.310 nan 0.000 0.459 7 E N 1.529 121.741 120.200 0.020 0.000 2.110 7 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 7 E C 2.231 178.867 176.600 0.059 0.000 0.988 7 E CA 1.183 57.600 56.400 0.029 0.000 0.804 7 E CB -0.137 29.569 29.700 0.010 0.000 0.745 7 E HN 0.597 nan 8.360 nan 0.000 0.458 8 K N 0.458 120.879 120.400 0.035 0.000 2.057 8 K HA -0.110 4.209 4.320 -0.003 0.000 0.207 8 K C 2.146 178.888 176.600 0.237 0.000 1.049 8 K CA 1.019 57.385 56.287 0.132 0.000 0.931 8 K CB -0.093 32.262 32.500 -0.242 0.000 0.714 8 K HN 0.128 nan 8.250 nan 0.000 0.440 9 I N 0.656 121.365 120.570 0.231 0.000 2.179 9 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 9 I C 2.209 178.366 176.117 0.068 0.000 1.088 9 I CA 1.025 62.414 61.300 0.149 0.000 1.357 9 I CB -0.264 37.844 38.000 0.179 0.000 1.051 9 I HN -0.068 nan 8.210 nan 0.000 0.409 10 V N 1.027 120.988 119.914 0.078 0.000 2.343 10 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 10 V C 2.398 178.500 176.094 0.014 0.000 1.051 10 V CA 1.677 64.010 62.300 0.056 0.000 1.036 10 V CB -0.491 31.364 31.823 0.053 0.000 0.654 10 V HN 0.362 nan 8.190 nan 0.000 0.451 11 L N -1.223 119.999 121.223 -0.001 0.000 2.046 11 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 11 L C 2.543 179.271 176.870 -0.236 0.000 1.077 11 L CA 1.786 56.576 54.840 -0.083 0.000 0.747 11 L CB -0.416 41.620 42.059 -0.038 0.000 0.896 11 L HN 0.309 nan 8.230 nan 0.000 0.432 12 M N -1.117 118.294 119.600 -0.314 0.000 2.086 12 M HA -0.224 4.254 4.480 -0.003 0.000 0.261 12 M C 2.496 178.648 176.300 -0.246 0.000 1.067 12 M CA 1.633 56.554 55.300 -0.631 0.000 1.116 12 M CB -0.422 31.548 32.600 -1.050 0.000 1.348 12 M HN 0.156 nan 8.290 nan 0.000 0.407 13 R N 0.855 121.339 120.500 -0.027 0.000 2.066 13 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 13 R C 1.999 178.406 176.300 0.179 0.000 1.131 13 R CA 1.528 57.789 56.100 0.268 0.000 0.955 13 R CB 0.021 30.471 30.300 0.250 0.000 0.851 13 R HN 0.281 nan 8.270 nan 0.000 0.432 14 K N -0.281 120.176 120.400 0.096 0.000 2.097 14 K HA -0.005 4.313 4.320 -0.003 0.000 0.205 14 K C 2.055 178.740 176.600 0.142 0.000 1.050 14 K CA 1.535 57.896 56.287 0.123 0.000 0.938 14 K CB 0.048 32.595 32.500 0.078 0.000 0.718 14 K HN 0.085 nan 8.250 nan 0.000 0.442 15 S N 1.269 116.973 115.700 0.007 0.000 2.447 15 S HA -0.063 4.405 4.470 -0.003 0.000 0.233 15 S C 1.196 175.729 174.600 -0.112 0.000 1.006 15 S CA 0.974 59.134 58.200 -0.067 0.000 0.957 15 S CB -0.016 63.064 63.200 -0.201 0.000 0.773 15 S HN 0.245 nan 8.310 nan 0.000 0.507 16 E N 0.421 120.636 120.200 0.026 0.000 2.465 16 E HA 0.093 4.441 4.350 -0.003 0.000 0.191 16 E C -0.646 175.967 176.600 0.022 0.000 1.053 16 E CA -0.166 56.252 56.400 0.030 0.000 0.869 16 E CB -0.113 29.750 29.700 0.271 0.000 0.977 16 E HN 0.501 nan 8.360 nan 0.000 0.483 17 Y N -0.514 119.838 120.300 0.088 0.000 3.054 17 Y HA -0.256 4.292 4.550 -0.003 0.000 0.210 17 Y C 0.091 176.033 175.900 0.070 0.000 1.212 17 Y CA 0.181 58.321 58.100 0.065 0.000 1.118 17 Y CB -2.762 35.727 38.460 0.049 0.000 1.292 17 Y HN 0.075 nan 8.280 nan 0.000 0.533 18 L N 0.144 121.499 121.223 0.220 0.000 2.317 18 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 18 L C 0.795 177.750 176.870 0.143 0.000 1.024 18 L CA -0.786 54.148 54.840 0.156 0.000 0.810 18 L CB 1.743 43.882 42.059 0.134 0.000 1.240 18 L HN 0.304 nan 8.230 nan 0.000 0.427 19 S N 2.240 118.009 115.700 0.116 0.000 2.600 19 S HA 0.181 4.649 4.470 -0.003 0.000 0.265 19 S C 1.052 175.723 174.600 0.119 0.000 1.325 19 S CA -0.424 57.844 58.200 0.114 0.000 1.002 19 S CB 1.211 64.475 63.200 0.106 0.000 0.921 19 S HN 0.744 nan 8.310 nan 0.000 0.554 20 R N 0.183 120.756 120.500 0.122 0.000 2.105 20 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 20 R C 2.366 178.761 176.300 0.159 0.000 1.135 20 R CA 1.851 57.999 56.100 0.080 0.000 0.967 20 R CB -0.478 29.784 30.300 -0.064 0.000 0.861 20 R HN 0.821 nan 8.270 nan 0.000 0.442 21 Q N 0.656 120.620 119.800 0.273 0.000 2.079 21 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 21 Q C 1.884 177.960 176.000 0.126 0.000 0.974 21 Q CA 1.860 57.815 55.803 0.253 0.000 0.840 21 Q CB -0.036 28.800 28.738 0.164 0.000 0.898 21 Q HN 0.429 nan 8.270 nan 0.000 0.430 22 Q N -0.643 119.212 119.800 0.092 0.000 2.096 22 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 22 Q C 1.937 177.951 176.000 0.024 0.000 0.982 22 Q CA 1.442 57.274 55.803 0.049 0.000 0.850 22 Q CB -0.240 28.527 28.738 0.048 0.000 0.901 22 Q HN 0.339 nan 8.270 nan 0.000 0.422 23 L N 0.480 121.726 121.223 0.038 0.000 2.056 23 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 23 L C 2.137 179.009 176.870 0.004 0.000 1.078 23 L CA 1.967 56.805 54.840 -0.002 0.000 0.749 23 L CB -0.862 41.232 42.059 0.058 0.000 0.901 23 L HN 0.127 nan 8.230 nan 0.000 0.433 24 A N -0.781 122.067 122.820 0.047 0.000 1.883 24 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 24 A C 2.019 179.621 177.584 0.029 0.000 1.186 24 A CA 1.967 54.035 52.037 0.052 0.000 0.624 24 A CB -0.830 18.241 19.000 0.120 0.000 0.822 24 A HN 0.505 nan 8.150 nan 0.000 0.444 25 D N -0.084 120.332 120.400 0.028 0.000 2.117 25 D HA -0.094 4.544 4.640 -0.003 0.000 0.197 25 D C 1.967 178.258 176.300 -0.015 0.000 0.987 25 D CA 0.966 54.970 54.000 0.008 0.000 0.829 25 D CB -0.333 40.472 40.800 0.009 0.000 0.961 25 D HN 0.444 nan 8.370 nan 0.000 0.460 26 L N 0.572 121.774 121.223 -0.035 0.000 2.046 26 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 26 L C 2.547 179.377 176.870 -0.066 0.000 1.077 26 L CA 1.669 56.468 54.840 -0.068 0.000 0.747 26 L CB -0.547 41.436 42.059 -0.127 0.000 0.896 26 L HN 0.168 nan 8.230 nan 0.000 0.432 27 T N -4.357 110.164 114.554 -0.055 0.000 3.054 27 T HA 0.149 4.497 4.350 -0.003 0.000 0.259 27 T C 1.554 176.249 174.700 -0.009 0.000 1.092 27 T CA 0.518 62.597 62.100 -0.035 0.000 1.121 27 T CB 0.342 69.202 68.868 -0.014 0.000 0.912 27 T HN 0.455 nan 8.240 nan 0.000 0.489 28 G N 0.969 109.767 108.800 -0.003 0.000 2.168 28 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.263 28 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.263 28 G C 0.111 175.019 174.900 0.014 0.000 0.977 28 G CA 0.149 45.252 45.100 0.004 0.000 0.659 28 G HN 0.730 nan 8.290 nan 0.000 0.533 29 V N 2.081 122.009 119.914 0.023 0.000 2.530 29 V HA 0.361 4.479 4.120 -0.003 0.000 0.282 29 V C -1.259 174.835 176.094 0.001 0.000 1.048 29 V CA -1.282 61.033 62.300 0.025 0.000 0.997 29 V CB 1.272 33.135 31.823 0.068 0.000 0.987 29 V HN 0.108 nan 8.190 nan 0.000 0.477 30 P HA -0.002 nan 4.420 nan 0.000 0.266 30 P C 0.415 177.713 177.300 -0.003 0.000 1.195 30 P CA 0.147 63.240 63.100 -0.012 0.000 0.768 30 P CB 0.362 32.032 31.700 -0.049 0.000 0.838 31 Y N 3.106 123.361 120.300 -0.076 0.000 2.139 31 Y HA -0.282 4.267 4.550 -0.002 0.000 0.282 31 Y C 2.286 178.122 175.900 -0.105 0.000 1.179 31 Y CA 2.541 60.602 58.100 -0.065 0.000 1.161 31 Y CB -0.767 37.668 38.460 -0.041 0.000 0.970 31 Y HN 0.481 nan 8.280 nan 0.000 0.511 32 G N -1.580 107.256 108.800 0.060 0.000 2.408 32 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 32 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 32 G C 1.586 176.262 174.900 -0.374 0.000 1.150 32 G CA 1.311 46.345 45.100 -0.110 0.000 0.776 32 G HN 0.435 nan 8.290 nan 0.000 0.542 33 T N 1.351 115.676 114.554 -0.381 0.000 2.812 33 T HA 0.028 4.376 4.350 -0.003 0.000 0.264 33 T C 2.400 176.675 174.700 -0.708 0.000 1.042 33 T CA 0.552 62.311 62.100 -0.569 0.000 1.140 33 T CB -0.176 68.397 68.868 -0.491 0.000 0.870 33 T HN 0.119 nan 8.240 nan 0.000 0.445 34 L N 0.970 121.919 121.223 -0.457 0.000 2.079 34 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 34 L C 2.829 179.581 176.870 -0.197 0.000 1.081 34 L CA 0.990 55.661 54.840 -0.281 0.000 0.752 34 L CB -0.580 41.381 42.059 -0.162 0.000 0.896 34 L HN 0.262 nan 8.230 nan 0.000 0.433 35 S N -1.257 114.289 115.700 -0.257 0.000 2.368 35 S HA -0.189 4.280 4.470 -0.003 0.000 0.225 35 S C 1.870 176.529 174.600 0.098 0.000 1.030 35 S CA 1.087 59.214 58.200 -0.120 0.000 0.999 35 S CB -0.327 62.808 63.200 -0.108 0.000 0.844 35 S HN 0.302 nan 8.310 nan 0.000 0.459 36 Y N 0.688 120.893 120.300 -0.158 0.000 2.181 36 Y HA -0.122 4.427 4.550 -0.002 0.000 0.288 36 Y C 2.273 178.211 175.900 0.063 0.000 1.146 36 Y CA 0.357 58.413 58.100 -0.073 0.000 1.164 36 Y CB -1.057 37.333 38.460 -0.118 0.000 0.982 36 Y HN 0.291 nan 8.280 nan 0.000 0.515 37 Y N 0.048 120.440 120.300 0.152 0.000 2.242 37 Y HA -0.160 4.389 4.550 -0.002 0.000 0.291 37 Y C 2.269 178.207 175.900 0.063 0.000 1.137 37 Y CA 0.825 58.980 58.100 0.091 0.000 1.181 37 Y CB -1.058 37.450 38.460 0.079 0.000 0.989 37 Y HN 0.262 nan 8.280 nan 0.000 0.527 38 E N -0.431 119.888 120.200 0.199 0.000 2.274 38 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 38 E C 1.997 178.644 176.600 0.079 0.000 0.996 38 E CA 1.227 57.699 56.400 0.118 0.000 0.840 38 E CB -0.143 29.599 29.700 0.070 0.000 0.772 38 E HN 0.450 nan 8.360 nan 0.000 0.491 39 S N -1.039 114.702 115.700 0.068 0.000 2.548 39 S HA 0.194 4.662 4.470 -0.003 0.000 0.215 39 S C 1.623 176.232 174.600 0.016 0.000 0.976 39 S CA 0.325 58.541 58.200 0.026 0.000 0.908 39 S CB 0.674 63.871 63.200 -0.006 0.000 0.781 39 S HN 0.320 nan 8.310 nan 0.000 0.519 40 G N 1.973 110.802 108.800 0.048 0.000 2.159 40 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.256 40 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.256 40 G C 0.787 175.691 174.900 0.006 0.000 0.977 40 G CA 0.403 45.523 45.100 0.033 0.000 0.652 40 G HN 0.591 nan 8.290 nan 0.000 0.531 41 R N 0.250 120.727 120.500 -0.038 0.000 2.148 41 R HA 0.250 4.588 4.340 -0.003 0.000 0.227 41 R C 0.652 176.934 176.300 -0.030 0.000 1.103 41 R CA 1.727 57.744 56.100 -0.137 0.000 0.983 41 R CB -0.043 29.988 30.300 -0.449 0.000 0.874 41 R HN 0.383 nan 8.270 nan 0.000 0.451 42 S N -0.950 114.828 115.700 0.131 0.000 2.548 42 S HA 0.334 4.802 4.470 -0.003 0.000 0.286 42 S C -1.208 173.547 174.600 0.258 0.000 1.098 42 S CA -0.770 57.580 58.200 0.249 0.000 0.930 42 S CB 2.414 65.879 63.200 0.442 0.000 1.070 42 S HN 0.063 nan 8.310 nan 0.000 0.480 43 T N 4.357 118.998 114.554 0.145 0.000 2.749 43 T HA 0.480 4.828 4.350 -0.003 0.000 0.287 43 T C -2.602 172.047 174.700 -0.085 0.000 0.970 43 T CA -1.290 60.820 62.100 0.017 0.000 0.980 43 T CB 0.857 69.728 68.868 0.006 0.000 0.924 43 T HN 0.276 nan 8.240 nan 0.000 0.456 44 P HA 0.256 nan 4.420 nan 0.000 0.267 44 P C -2.486 174.701 177.300 -0.188 0.000 1.205 44 P CA -1.304 61.453 63.100 -0.572 0.000 0.765 44 P CB -0.465 30.712 31.700 -0.873 0.000 0.828 45 P HA 0.065 nan 4.420 nan 0.000 0.269 45 P C 1.003 178.281 177.300 -0.036 0.000 1.215 45 P CA 0.025 63.111 63.100 -0.022 0.000 0.780 45 P CB 0.224 31.935 31.700 0.020 0.000 0.898 46 T N 0.188 114.731 114.554 -0.018 0.000 2.720 46 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 46 T C 1.296 175.986 174.700 -0.015 0.000 1.037 46 T CA 1.925 64.016 62.100 -0.016 0.000 1.144 46 T CB -0.778 68.088 68.868 -0.004 0.000 0.864 46 T HN 0.660 nan 8.240 nan 0.000 0.444 47 D N 1.402 121.800 120.400 -0.004 0.000 2.149 47 D HA -0.099 4.539 4.640 -0.003 0.000 0.198 47 D C 2.060 178.362 176.300 0.003 0.000 0.990 47 D CA 0.921 54.922 54.000 0.002 0.000 0.839 47 D CB -0.851 39.954 40.800 0.009 0.000 0.948 47 D HN 0.329 nan 8.370 nan 0.000 0.460 48 V N 0.595 120.514 119.914 0.007 0.000 2.358 48 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 48 V C 2.717 178.801 176.094 -0.017 0.000 1.047 48 V CA 1.719 64.033 62.300 0.024 0.000 1.035 48 V CB -0.603 31.265 31.823 0.075 0.000 0.658 48 V HN 0.111 nan 8.190 nan 0.000 0.452 49 M N -0.602 118.957 119.600 -0.068 0.000 2.159 49 M HA -0.146 4.332 4.480 -0.003 0.000 0.263 49 M C 2.023 178.270 176.300 -0.088 0.000 1.063 49 M CA 1.935 57.167 55.300 -0.113 0.000 1.110 49 M CB -0.464 32.065 32.600 -0.117 0.000 1.374 49 M HN 0.224 nan 8.290 nan 0.000 0.411 50 M N -0.694 118.879 119.600 -0.045 0.000 2.117 50 M HA -0.230 4.248 4.480 -0.003 0.000 0.262 50 M C 1.756 178.045 176.300 -0.018 0.000 1.065 50 M CA 1.937 57.220 55.300 -0.028 0.000 1.114 50 M CB -0.779 31.813 32.600 -0.013 0.000 1.361 50 M HN 0.398 nan 8.290 nan 0.000 0.408 51 N N 0.543 119.238 118.700 -0.009 0.000 2.120 51 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 51 N C 1.658 177.167 175.510 -0.002 0.000 1.024 51 N CA 1.144 54.193 53.050 -0.003 0.000 0.852 51 N CB -0.166 38.326 38.487 0.009 0.000 1.003 51 N HN 0.282 nan 8.380 nan 0.000 0.424 52 I N 0.959 121.534 120.570 0.008 0.000 2.202 52 I HA -0.236 3.932 4.170 -0.003 0.000 0.242 52 I C 1.854 178.031 176.117 0.099 0.000 1.091 52 I CA 1.067 62.399 61.300 0.053 0.000 1.368 52 I CB -0.179 37.864 38.000 0.072 0.000 1.058 52 I HN 0.134 nan 8.210 nan 0.000 0.410 53 L N -0.090 121.151 121.223 0.031 0.000 2.291 53 L HA -0.163 4.175 4.340 -0.003 0.000 0.214 53 L C 2.282 179.184 176.870 0.054 0.000 1.120 53 L CA 0.934 55.810 54.840 0.061 0.000 0.799 53 L CB -0.475 41.563 42.059 -0.036 0.000 0.925 53 L HN 0.320 nan 8.230 nan 0.000 0.446 54 Q N -0.670 119.139 119.800 0.014 0.000 2.435 54 Q HA -0.008 4.330 4.340 -0.003 0.000 0.207 54 Q C 0.374 176.358 176.000 -0.027 0.000 0.956 54 Q CA 0.250 56.050 55.803 -0.005 0.000 0.917 54 Q CB 0.012 28.743 28.738 -0.012 0.000 0.997 54 Q HN 0.364 nan 8.270 nan 0.000 0.497 55 T N 2.838 117.361 114.554 -0.052 0.000 2.871 55 T HA -0.030 4.318 4.350 -0.003 0.000 0.296 55 T C -1.839 172.794 174.700 -0.112 0.000 0.998 55 T CA -0.906 61.112 62.100 -0.137 0.000 1.162 55 T CB 0.676 69.342 68.868 -0.336 0.000 0.947 55 T HN 0.067 nan 8.240 nan 0.000 0.536 56 P HA -0.184 nan 4.420 nan 0.000 0.216 56 P C 1.764 179.025 177.300 -0.065 0.000 1.153 56 P CA 1.010 64.068 63.100 -0.070 0.000 0.858 56 P CB 0.095 31.755 31.700 -0.067 0.000 0.789 57 Q N -2.356 117.394 119.800 -0.083 0.000 2.451 57 Q HA 0.005 4.343 4.340 -0.003 0.000 0.206 57 Q C 1.061 177.154 176.000 0.155 0.000 0.947 57 Q CA 0.927 56.717 55.803 -0.022 0.000 0.937 57 Q CB -0.539 28.193 28.738 -0.010 0.000 1.025 57 Q HN 0.224 nan 8.270 nan 0.000 0.511 58 F N 1.682 121.598 119.950 -0.056 0.000 2.714 58 F HA 0.188 4.713 4.527 -0.003 0.000 0.294 58 F C 1.924 177.675 175.800 -0.082 0.000 1.120 58 F CA 0.064 58.075 58.000 0.018 0.000 1.398 58 F CB -0.302 38.747 39.000 0.081 0.000 1.120 58 F HN 0.009 nan 8.300 nan 0.000 0.589 59 T N 0.814 115.401 114.554 0.056 0.000 2.833 59 T HA -0.211 4.138 4.350 -0.003 0.000 0.269 59 T C 1.979 176.641 174.700 -0.064 0.000 1.054 59 T CA 1.474 63.577 62.100 0.005 0.000 1.135 59 T CB -0.273 68.584 68.868 -0.018 0.000 0.869 59 T HN 0.393 nan 8.240 nan 0.000 0.466 60 K N 0.438 120.705 120.400 -0.221 0.000 2.442 60 K HA -0.094 4.224 4.320 -0.003 0.000 0.198 60 K C 0.900 177.348 176.600 -0.253 0.000 1.044 60 K CA 1.221 57.334 56.287 -0.290 0.000 0.948 60 K CB -0.335 31.902 32.500 -0.439 0.000 0.762 60 K HN 0.358 nan 8.250 nan 0.000 0.472 61 Y N 1.611 121.933 120.300 0.037 0.000 2.457 61 Y HA 0.156 4.704 4.550 -0.003 0.000 0.263 61 Y C 1.994 178.025 175.900 0.217 0.000 1.164 61 Y CA -0.122 58.028 58.100 0.083 0.000 1.274 61 Y CB 0.025 38.509 38.460 0.039 0.000 1.097 61 Y HN 0.032 nan 8.280 nan 0.000 0.523 62 T N 0.554 115.249 114.554 0.235 0.000 2.652 62 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 62 T C 1.990 176.817 174.700 0.212 0.000 1.039 62 T CA 1.519 63.736 62.100 0.195 0.000 1.153 62 T CB -0.472 68.455 68.868 0.099 0.000 0.863 62 T HN 0.180 nan 8.240 nan 0.000 0.428 63 L N -0.097 121.222 121.223 0.161 0.000 2.046 63 L HA 0.027 4.365 4.340 -0.003 0.000 0.208 63 L C 2.083 179.027 176.870 0.124 0.000 1.077 63 L CA 1.543 56.454 54.840 0.119 0.000 0.747 63 L CB -0.872 41.238 42.059 0.084 0.000 0.896 63 L HN 0.520 nan 8.230 nan 0.000 0.432 64 W N -0.882 120.388 121.300 -0.050 0.000 2.381 64 W HA -0.279 4.379 4.660 -0.004 0.000 0.301 64 W C 2.405 178.862 176.519 -0.103 0.000 1.205 64 W CA 1.748 58.991 57.345 -0.171 0.000 1.285 64 W CB -0.641 28.647 29.460 -0.286 0.000 1.133 64 W HN 0.240 nan 8.180 nan 0.000 0.521 65 F N 0.869 120.800 119.950 -0.032 0.000 2.075 65 F HA -0.275 4.251 4.527 -0.003 0.000 0.297 65 F C 2.211 177.820 175.800 -0.319 0.000 1.113 65 F CA 2.465 60.276 58.000 -0.315 0.000 1.218 65 F CB -0.412 38.585 39.000 -0.005 0.000 0.984 65 F HN -0.204 nan 8.300 nan 0.000 0.472 66 M N -0.515 119.111 119.600 0.043 0.000 2.334 66 M HA 0.003 4.481 4.480 -0.003 0.000 0.266 66 M C 1.915 178.141 176.300 -0.123 0.000 1.082 66 M CA 1.765 57.060 55.300 -0.007 0.000 1.141 66 M CB -1.467 31.193 32.600 0.101 0.000 1.380 66 M HN 0.393 nan 8.290 nan 0.000 0.440 67 T N -4.378 110.101 114.554 -0.126 0.000 3.058 67 T HA 0.177 4.525 4.350 -0.003 0.000 0.278 67 T C 0.362 174.996 174.700 -0.109 0.000 0.974 67 T CA -0.171 61.872 62.100 -0.095 0.000 0.893 67 T CB 0.036 68.889 68.868 -0.025 0.000 1.138 67 T HN 0.307 nan 8.240 nan 0.000 0.529 68 N N 1.744 120.311 118.700 -0.222 0.000 2.725 68 N HA -0.145 4.593 4.740 -0.003 0.000 0.249 68 N C -0.667 174.907 175.510 0.108 0.000 1.103 68 N CA 0.897 53.853 53.050 -0.156 0.000 0.707 68 N CB -1.399 37.044 38.487 -0.073 0.000 1.043 68 N HN 0.725 nan 8.380 nan 0.000 0.553 69 Q N -0.126 119.709 119.800 0.058 0.000 2.423 69 Q HA 0.782 5.120 4.340 -0.003 0.000 0.278 69 Q C 0.212 176.256 176.000 0.073 0.000 1.097 69 Q CA -0.873 55.013 55.803 0.139 0.000 0.809 69 Q CB 2.546 31.341 28.738 0.095 0.000 1.391 69 Q HN 0.411 nan 8.270 nan 0.000 0.428 70 I N -2.546 118.088 120.570 0.107 0.000 3.108 70 I HA 0.960 5.129 4.170 -0.003 0.000 0.312 70 I C -0.997 175.166 176.117 0.076 0.000 1.095 70 I CA -1.226 60.111 61.300 0.062 0.000 1.000 70 I CB 2.374 40.395 38.000 0.034 0.000 1.229 70 I HN 0.587 nan 8.210 nan 0.000 0.454 71 A N 3.142 125.993 122.820 0.051 0.000 3.158 71 A HA 0.556 4.875 4.320 -0.003 0.000 0.302 71 A C -2.430 175.170 177.584 0.026 0.000 1.162 71 A CA -0.865 51.198 52.037 0.042 0.000 0.824 71 A CB 0.056 19.077 19.000 0.035 0.000 1.322 71 A HN 0.603 nan 8.150 nan 0.000 0.510 72 P HA -0.146 nan 4.420 nan 0.000 0.223 72 P C 1.345 178.650 177.300 0.007 0.000 1.151 72 P CA 1.231 64.340 63.100 0.014 0.000 0.787 72 P CB 0.230 31.944 31.700 0.023 0.000 0.788 73 E N 0.251 120.459 120.200 0.013 0.000 2.267 73 E HA -0.108 4.240 4.350 -0.003 0.000 0.197 73 E C 0.960 177.562 176.600 0.002 0.000 0.998 73 E CA 1.252 57.657 56.400 0.008 0.000 0.830 73 E CB -1.026 28.682 29.700 0.013 0.000 0.751 73 E HN 0.143 nan 8.360 nan 0.000 0.491 74 S N -0.429 115.272 115.700 0.002 0.000 2.557 74 S HA 0.383 4.851 4.470 -0.003 0.000 0.223 74 S C 1.142 175.733 174.600 -0.015 0.000 0.969 74 S CA 0.279 58.476 58.200 -0.004 0.000 0.927 74 S CB 0.789 63.990 63.200 0.002 0.000 0.806 74 S HN 0.628 nan 8.310 nan 0.000 0.489 75 G N 1.397 110.185 108.800 -0.021 0.000 2.175 75 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 75 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 75 G C -0.127 174.740 174.900 -0.055 0.000 0.982 75 G CA -0.391 44.683 45.100 -0.043 0.000 0.641 75 G HN 0.413 nan 8.290 nan 0.000 0.527 76 Q N 0.666 120.450 119.800 -0.027 0.000 2.322 76 Q HA 0.628 4.966 4.340 -0.003 0.000 0.256 76 Q C 0.795 176.788 176.000 -0.013 0.000 0.960 76 Q CA 0.076 55.869 55.803 -0.017 0.000 0.934 76 Q CB 1.134 29.882 28.738 0.016 0.000 1.200 76 Q HN 0.905 nan 8.270 nan 0.000 0.435 77 I N -1.741 118.811 120.570 -0.029 0.000 3.322 77 I HA 0.910 5.078 4.170 -0.003 0.000 0.313 77 I C -0.808 175.244 176.117 -0.107 0.000 1.129 77 I CA -1.537 59.733 61.300 -0.050 0.000 0.963 77 I CB 1.966 39.941 38.000 -0.041 0.000 1.273 77 I HN 0.352 nan 8.210 nan 0.000 0.473 78 A N 1.608 124.212 122.820 -0.360 0.000 2.295 78 A HA 0.847 5.165 4.320 -0.003 0.000 0.318 78 A C -2.650 174.524 177.584 -0.684 0.000 1.134 78 A CA -1.764 49.675 52.037 -0.997 0.000 0.827 78 A CB 0.031 18.337 19.000 -1.155 0.000 1.136 78 A HN 0.567 nan 8.150 nan 0.000 0.493 79 P HA 0.199 nan 4.420 nan 0.000 0.268 79 P C 0.830 177.837 177.300 -0.488 0.000 1.205 79 P CA 0.565 63.143 63.100 -0.870 0.000 0.771 79 P CB 0.908 31.926 31.700 -1.137 0.000 0.858 80 A N 3.902 126.560 122.820 -0.270 0.000 1.917 80 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 80 A C 1.862 179.259 177.584 -0.313 0.000 1.182 80 A CA 1.695 53.623 52.037 -0.181 0.000 0.633 80 A CB -1.461 17.494 19.000 -0.075 0.000 0.819 80 A HN 0.584 nan 8.150 nan 0.000 0.448 81 L N -1.025 119.989 121.223 -0.349 0.000 2.465 81 L HA -0.056 4.282 4.340 -0.003 0.000 0.224 81 L C 2.762 179.291 176.870 -0.569 0.000 1.145 81 L CA 0.495 55.057 54.840 -0.463 0.000 0.834 81 L CB -0.408 41.524 42.059 -0.212 0.000 0.944 81 L HN 0.450 nan 8.230 nan 0.000 0.451 82 A N -1.690 120.884 122.820 -0.409 0.000 2.066 82 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 82 A C 0.766 178.310 177.584 -0.066 0.000 1.157 82 A CA 0.362 52.293 52.037 -0.177 0.000 0.670 82 A CB -0.365 18.556 19.000 -0.133 0.000 0.804 82 A HN 0.586 nan 8.150 nan 0.000 0.453 83 H N -2.633 116.460 119.070 0.038 0.000 2.692 83 H HA -0.184 4.370 4.556 -0.003 0.000 0.316 83 H C -0.191 175.199 175.328 0.103 0.000 1.176 83 H CA 0.820 56.900 56.048 0.053 0.000 1.142 83 H CB -2.227 27.555 29.762 0.034 0.000 1.475 83 H HN 0.547 nan 8.280 nan 0.000 0.423 84 F N 1.203 121.179 119.950 0.043 0.000 2.529 84 F HA 0.405 4.930 4.527 -0.003 0.000 0.365 84 F C 1.249 177.096 175.800 0.079 0.000 1.102 84 F CA 1.797 59.846 58.000 0.081 0.000 1.271 84 F CB 0.606 39.630 39.000 0.040 0.000 1.120 84 F HN 0.636 nan 8.300 nan 0.000 0.579 85 G N 0.000 108.425 108.800 -0.625 0.000 5.446 85 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 85 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 85 G CA 0.000 44.848 45.100 -0.420 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925