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 2e2a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHXXXXXM LAREASGEEL PYSVTMMHGQ LHLMTTILLK DVIHHLIELY DATA SEQUENCE KRGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N -0.734 117.973 118.700 0.011 0.000 2.531 2 N HA 0.571 5.311 4.740 0.001 0.000 0.290 2 N C -0.122 175.390 175.510 0.004 0.000 1.257 2 N CA -0.850 52.206 53.050 0.011 0.000 0.863 2 N CB 1.108 39.602 38.487 0.012 0.000 1.320 2 N HN 0.559 nan 8.380 nan 0.000 0.538 3 R N -0.592 119.909 120.500 0.001 0.000 2.105 3 R HA -0.117 4.224 4.340 0.001 0.000 0.239 3 R C 0.979 177.271 176.300 -0.014 0.000 1.135 3 R CA 1.554 57.645 56.100 -0.016 0.000 0.967 3 R CB -0.277 30.014 30.300 -0.015 0.000 0.861 3 R HN 0.663 nan 8.270 nan 0.000 0.442 4 E N 0.934 121.138 120.200 0.006 0.000 2.058 4 E HA -0.208 4.143 4.350 0.001 0.000 0.194 4 E C 1.811 178.427 176.600 0.027 0.000 0.997 4 E CA 1.410 57.824 56.400 0.023 0.000 0.801 4 E CB -0.305 29.410 29.700 0.027 0.000 0.746 4 E HN 0.483 nan 8.360 nan 0.000 0.450 5 E N 0.186 120.396 120.200 0.017 0.000 2.077 5 E HA -0.100 4.251 4.350 0.001 0.000 0.193 5 E C 2.110 178.713 176.600 0.005 0.000 0.989 5 E CA 1.013 57.423 56.400 0.018 0.000 0.800 5 E CB -0.077 29.632 29.700 0.015 0.000 0.746 5 E HN 0.104 nan 8.360 nan 0.000 0.452 6 M N 0.399 119.991 119.600 -0.014 0.000 2.086 6 M HA -0.135 4.346 4.480 0.001 0.000 0.261 6 M C 2.325 178.578 176.300 -0.077 0.000 1.067 6 M CA 1.570 56.846 55.300 -0.041 0.000 1.116 6 M CB -1.174 31.392 32.600 -0.056 0.000 1.348 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 T N 1.564 116.069 114.554 -0.082 0.000 2.674 7 T HA -0.096 4.255 4.350 0.001 0.000 0.265 7 T C 2.047 176.707 174.700 -0.067 0.000 1.039 7 T CA 1.134 63.148 62.100 -0.143 0.000 1.150 7 T CB -0.367 68.469 68.868 -0.052 0.000 0.864 7 T HN 0.309 nan 8.240 nan 0.000 0.427 8 L N 0.539 121.823 121.223 0.101 0.000 2.083 8 L HA -0.075 4.265 4.340 0.001 0.000 0.209 8 L C 2.558 179.491 176.870 0.106 0.000 1.083 8 L CA 0.651 55.611 54.840 0.201 0.000 0.752 8 L CB -0.603 41.529 42.059 0.122 0.000 0.899 8 L HN 0.234 nan 8.230 nan 0.000 0.433 9 L N 0.414 121.654 121.223 0.028 0.000 2.017 9 L HA -0.127 4.214 4.340 0.001 0.000 0.208 9 L C 2.573 179.427 176.870 -0.027 0.000 1.073 9 L CA 2.210 57.056 54.840 0.010 0.000 0.745 9 L CB -1.786 40.272 42.059 -0.002 0.000 0.894 9 L HN 0.236 nan 8.230 nan 0.000 0.432 10 G N -1.138 107.595 108.800 -0.111 0.000 2.446 10 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 10 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 10 G C 1.487 176.283 174.900 -0.173 0.000 1.168 10 G CA 0.779 45.763 45.100 -0.194 0.000 0.771 10 G HN 0.298 nan 8.290 nan 0.000 0.551 11 F N 1.356 121.284 119.950 -0.037 0.000 2.126 11 F HA -0.000 4.528 4.527 0.001 0.000 0.299 11 F C 2.793 178.520 175.800 -0.122 0.000 1.096 11 F CA 1.469 59.432 58.000 -0.061 0.000 1.255 11 F CB -0.499 38.467 39.000 -0.057 0.000 0.997 11 F HN 0.241 nan 8.300 nan 0.000 0.479 12 E N 0.131 120.364 120.200 0.054 0.000 2.077 12 E HA -0.193 4.157 4.350 0.001 0.000 0.193 12 E C 2.358 178.844 176.600 -0.191 0.000 0.989 12 E CA 1.450 57.774 56.400 -0.126 0.000 0.800 12 E CB -0.334 29.329 29.700 -0.060 0.000 0.746 12 E HN 0.415 nan 8.360 nan 0.000 0.452 13 I N 0.799 121.339 120.570 -0.050 0.000 2.202 13 I HA -0.238 3.932 4.170 0.001 0.000 0.242 13 I C 2.431 178.495 176.117 -0.089 0.000 1.091 13 I CA 0.740 62.033 61.300 -0.011 0.000 1.368 13 I CB -0.320 37.671 38.000 -0.014 0.000 1.058 13 I HN -0.040 nan 8.210 nan 0.000 0.410 14 V N 1.332 121.178 119.914 -0.113 0.000 2.380 14 V HA -0.348 3.772 4.120 0.001 0.000 0.251 14 V C 2.748 178.710 176.094 -0.220 0.000 1.063 14 V CA 2.052 64.239 62.300 -0.189 0.000 1.055 14 V CB -1.131 30.673 31.823 -0.032 0.000 0.657 14 V HN 0.515 nan 8.190 nan 0.000 0.455 15 A N -0.723 121.988 122.820 -0.182 0.000 1.851 15 A HA -0.228 4.092 4.320 0.001 0.000 0.216 15 A C 2.070 179.533 177.584 -0.202 0.000 1.195 15 A CA 2.144 54.041 52.037 -0.232 0.000 0.622 15 A CB -0.816 17.968 19.000 -0.361 0.000 0.831 15 A HN 0.535 nan 8.150 nan 0.000 0.444 16 Y N -0.174 120.079 120.300 -0.079 0.000 2.200 16 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 16 Y C 2.976 178.814 175.900 -0.102 0.000 1.137 16 Y CA 0.461 58.516 58.100 -0.075 0.000 1.163 16 Y CB -1.045 37.374 38.460 -0.067 0.000 0.988 16 Y HN 0.318 nan 8.280 nan 0.000 0.518 17 A N 0.114 122.928 122.820 -0.009 0.000 1.933 17 A HA -0.098 4.222 4.320 0.001 0.000 0.218 17 A C 2.619 180.097 177.584 -0.177 0.000 1.175 17 A CA 1.767 53.749 52.037 -0.093 0.000 0.628 17 A CB -1.442 17.460 19.000 -0.164 0.000 0.814 17 A HN 0.467 nan 8.150 nan 0.000 0.444 18 G N -0.366 108.240 108.800 -0.324 0.000 2.402 18 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 18 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 18 G C 1.124 176.011 174.900 -0.022 0.000 1.162 18 G CA 1.253 46.232 45.100 -0.202 0.000 0.777 18 G HN 0.467 nan 8.290 nan 0.000 0.539 19 D N 0.891 121.287 120.400 -0.008 0.000 2.084 19 D HA 0.023 4.663 4.640 0.001 0.000 0.194 19 D C 2.833 179.162 176.300 0.047 0.000 0.990 19 D CA 1.327 55.346 54.000 0.032 0.000 0.826 19 D CB -0.446 40.389 40.800 0.059 0.000 0.971 19 D HN 0.268 nan 8.370 nan 0.000 0.453 20 A N 0.637 123.489 122.820 0.054 0.000 1.908 20 A HA -0.225 4.095 4.320 0.001 0.000 0.218 20 A C 2.143 179.768 177.584 0.068 0.000 1.181 20 A CA 2.102 54.173 52.037 0.056 0.000 0.627 20 A CB -0.540 18.492 19.000 0.052 0.000 0.818 20 A HN 0.126 nan 8.150 nan 0.000 0.445 21 R N 0.041 120.596 120.500 0.092 0.000 2.073 21 R HA -0.104 4.237 4.340 0.001 0.000 0.234 21 R C 2.408 178.758 176.300 0.083 0.000 1.134 21 R CA 2.235 58.404 56.100 0.115 0.000 0.952 21 R CB -0.946 29.483 30.300 0.215 0.000 0.850 21 R HN 0.398 nan 8.270 nan 0.000 0.433 22 S N -0.131 115.613 115.700 0.073 0.000 2.370 22 S HA -0.152 4.318 4.470 0.001 0.000 0.226 22 S C 1.656 176.283 174.600 0.044 0.000 1.033 22 S CA 1.639 59.871 58.200 0.054 0.000 1.011 22 S CB -0.161 63.065 63.200 0.044 0.000 0.852 22 S HN 0.465 nan 8.310 nan 0.000 0.457 23 K N 0.463 120.890 120.400 0.044 0.000 2.097 23 K HA 0.019 4.340 4.320 0.001 0.000 0.205 23 K C 2.130 178.755 176.600 0.043 0.000 1.050 23 K CA 1.162 57.471 56.287 0.038 0.000 0.938 23 K CB -0.341 32.181 32.500 0.037 0.000 0.718 23 K HN 0.391 nan 8.250 nan 0.000 0.442 24 L N 0.913 122.168 121.223 0.052 0.000 2.056 24 L HA -0.169 4.172 4.340 0.001 0.000 0.207 24 L C 2.335 179.239 176.870 0.056 0.000 1.078 24 L CA 1.059 55.934 54.840 0.058 0.000 0.749 24 L CB -0.430 41.668 42.059 0.064 0.000 0.901 24 L HN 0.151 nan 8.230 nan 0.000 0.433 25 L N -0.592 120.662 121.223 0.052 0.000 2.093 25 L HA -0.185 4.155 4.340 0.001 0.000 0.208 25 L C 2.567 179.458 176.870 0.034 0.000 1.085 25 L CA 1.111 55.979 54.840 0.047 0.000 0.755 25 L CB -0.471 41.615 42.059 0.045 0.000 0.904 25 L HN 0.331 nan 8.230 nan 0.000 0.435 26 E N 0.532 120.749 120.200 0.027 0.000 2.106 26 E HA -0.217 4.133 4.350 0.001 0.000 0.192 26 E C 2.247 178.850 176.600 0.004 0.000 0.984 26 E CA 1.059 57.466 56.400 0.011 0.000 0.806 26 E CB 0.070 29.776 29.700 0.011 0.000 0.750 26 E HN 0.449 nan 8.360 nan 0.000 0.458 27 A N 1.123 123.956 122.820 0.022 0.000 1.877 27 A HA -0.170 4.150 4.320 0.001 0.000 0.216 27 A C 2.187 179.786 177.584 0.024 0.000 1.186 27 A CA 1.113 53.166 52.037 0.026 0.000 0.620 27 A CB -0.698 18.332 19.000 0.050 0.000 0.822 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 L N -1.109 120.143 121.223 0.048 0.000 2.046 28 L HA -0.215 4.126 4.340 0.001 0.000 0.208 28 L C 2.627 179.487 176.870 -0.017 0.000 1.077 28 L CA 1.847 56.732 54.840 0.075 0.000 0.747 28 L CB -0.370 41.759 42.059 0.116 0.000 0.896 28 L HN 0.326 nan 8.230 nan 0.000 0.432 29 K N 0.307 120.690 120.400 -0.028 0.000 2.026 29 K HA -0.149 4.171 4.320 0.001 0.000 0.208 29 K C 2.065 178.575 176.600 -0.150 0.000 1.048 29 K CA 1.560 57.803 56.287 -0.074 0.000 0.929 29 K CB -0.358 32.117 32.500 -0.042 0.000 0.713 29 K HN 0.256 nan 8.250 nan 0.000 0.439 30 A N 0.422 123.164 122.820 -0.130 0.000 1.877 30 A HA -0.091 4.229 4.320 0.001 0.000 0.216 30 A C 2.356 179.750 177.584 -0.317 0.000 1.186 30 A CA 2.109 54.039 52.037 -0.179 0.000 0.620 30 A CB -1.120 17.813 19.000 -0.110 0.000 0.822 30 A HN 0.403 nan 8.150 nan 0.000 0.443 31 A N -0.507 122.152 122.820 -0.270 0.000 1.933 31 A HA -0.192 4.129 4.320 0.001 0.000 0.218 31 A C 2.022 179.143 177.584 -0.772 0.000 1.175 31 A CA 1.818 53.644 52.037 -0.351 0.000 0.628 31 A CB -0.528 18.500 19.000 0.047 0.000 0.814 31 A HN 0.693 nan 8.150 nan 0.000 0.444 32 E N 0.012 119.700 120.200 -0.853 0.000 2.110 32 E HA -0.188 4.162 4.350 0.001 0.000 0.193 32 E C 0.945 177.233 176.600 -0.520 0.000 0.988 32 E CA 1.193 57.004 56.400 -0.983 0.000 0.804 32 E CB -0.109 29.306 29.700 -0.474 0.000 0.745 32 E HN 0.555 nan 8.360 nan 0.000 0.458 33 N N -0.565 117.890 118.700 -0.409 0.000 2.461 33 N HA 0.010 4.750 4.740 0.001 0.000 0.188 33 N C 0.946 176.232 175.510 -0.374 0.000 1.134 33 N CA 0.953 53.823 53.050 -0.301 0.000 0.878 33 N CB 0.943 39.299 38.487 -0.219 0.000 0.972 33 N HN 0.375 nan 8.380 nan 0.000 0.456 34 G N 0.704 109.124 108.800 -0.634 0.000 2.199 34 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 34 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 34 G C 0.019 174.350 174.900 -0.949 0.000 0.982 34 G CA 0.133 44.708 45.100 -0.875 0.000 0.632 34 G HN 0.381 nan 8.290 nan 0.000 0.529 35 D N 0.591 120.617 120.400 -0.623 0.000 2.608 35 D HA 0.381 5.021 4.640 0.001 0.000 0.224 35 D C 1.344 177.441 176.300 -0.338 0.000 1.123 35 D CA -0.609 53.173 54.000 -0.363 0.000 1.030 35 D CB -0.581 40.093 40.800 -0.210 0.000 1.093 35 D HN 0.181 nan 8.370 nan 0.000 0.497 36 F N 1.260 121.189 119.950 -0.035 0.000 2.293 36 F HA -0.072 4.456 4.527 0.000 0.000 0.300 36 F C 2.456 178.249 175.800 -0.011 0.000 1.086 36 F CA 0.640 58.626 58.000 -0.023 0.000 1.375 36 F CB -0.618 38.374 39.000 -0.012 0.000 1.045 36 F HN 0.365 nan 8.300 nan 0.000 0.516 37 A N 0.046 122.943 122.820 0.128 0.000 1.873 37 A HA -0.202 4.118 4.320 0.001 0.000 0.215 37 A C 2.324 179.937 177.584 0.048 0.000 1.186 37 A CA 1.673 53.758 52.037 0.080 0.000 0.616 37 A CB -0.698 18.332 19.000 0.051 0.000 0.823 37 A HN 0.309 nan 8.150 nan 0.000 0.442 38 K N -0.227 120.181 120.400 0.014 0.000 2.063 38 K HA -0.138 4.183 4.320 0.001 0.000 0.208 38 K C 2.174 178.783 176.600 0.015 0.000 1.048 38 K CA 1.300 57.587 56.287 -0.001 0.000 0.928 38 K CB -0.355 32.125 32.500 -0.032 0.000 0.713 38 K HN 0.361 nan 8.250 nan 0.000 0.442 39 A N 1.825 124.659 122.820 0.024 0.000 1.883 39 A HA -0.233 4.087 4.320 0.001 0.000 0.217 39 A C 1.806 179.431 177.584 0.069 0.000 1.186 39 A CA 2.115 54.183 52.037 0.051 0.000 0.624 39 A CB -0.699 18.358 19.000 0.095 0.000 0.822 39 A HN 0.434 nan 8.150 nan 0.000 0.444 40 D N -0.682 119.768 120.400 0.084 0.000 2.117 40 D HA -0.122 4.518 4.640 0.001 0.000 0.197 40 D C 2.272 178.603 176.300 0.051 0.000 0.987 40 D CA 1.647 55.691 54.000 0.073 0.000 0.829 40 D CB -0.258 40.587 40.800 0.074 0.000 0.961 40 D HN 0.449 nan 8.370 nan 0.000 0.460 41 S N 0.150 115.875 115.700 0.041 0.000 2.368 41 S HA -0.084 4.387 4.470 0.001 0.000 0.225 41 S C 2.217 176.833 174.600 0.028 0.000 1.030 41 S CA 0.544 58.761 58.200 0.030 0.000 0.999 41 S CB -0.209 63.004 63.200 0.022 0.000 0.844 41 S HN 0.167 nan 8.310 nan 0.000 0.459 42 L N 0.928 122.168 121.223 0.029 0.000 2.141 42 L HA -0.035 4.305 4.340 0.001 0.000 0.209 42 L C 2.449 179.341 176.870 0.036 0.000 1.094 42 L CA 0.769 55.626 54.840 0.028 0.000 0.763 42 L CB -0.433 41.640 42.059 0.024 0.000 0.908 42 L HN 0.234 nan 8.230 nan 0.000 0.437 43 V N -0.274 119.666 119.914 0.044 0.000 2.358 43 V HA -0.227 3.894 4.120 0.001 0.000 0.246 43 V C 2.514 178.632 176.094 0.040 0.000 1.047 43 V CA 1.692 64.022 62.300 0.049 0.000 1.035 43 V CB -0.247 31.613 31.823 0.062 0.000 0.658 43 V HN 0.459 nan 8.190 nan 0.000 0.452 44 V N -1.102 118.832 119.914 0.034 0.000 2.343 44 V HA -0.252 3.868 4.120 0.001 0.000 0.247 44 V C 2.131 178.237 176.094 0.021 0.000 1.051 44 V CA 2.195 64.510 62.300 0.025 0.000 1.036 44 V CB -0.910 30.926 31.823 0.021 0.000 0.654 44 V HN 0.607 nan 8.190 nan 0.000 0.451 45 E N 1.184 121.398 120.200 0.023 0.000 2.110 45 E HA -0.113 4.238 4.350 0.001 0.000 0.193 45 E C 2.420 179.035 176.600 0.024 0.000 0.988 45 E CA 1.397 57.810 56.400 0.021 0.000 0.804 45 E CB -0.435 29.279 29.700 0.022 0.000 0.745 45 E HN 0.748 nan 8.360 nan 0.000 0.458 46 A N 1.217 124.055 122.820 0.030 0.000 1.902 46 A HA -0.106 4.214 4.320 0.001 0.000 0.217 46 A C 2.461 180.061 177.584 0.028 0.000 1.181 46 A CA 1.670 53.728 52.037 0.035 0.000 0.623 46 A CB -1.197 17.830 19.000 0.044 0.000 0.818 46 A HN 0.367 nan 8.150 nan 0.000 0.443 47 G N -0.559 108.257 108.800 0.027 0.000 2.442 47 G HA2 -0.191 3.770 3.960 0.001 0.000 0.219 47 G HA3 -0.191 3.770 3.960 0.001 0.000 0.219 47 G C 1.807 176.711 174.900 0.007 0.000 1.141 47 G CA 1.412 46.526 45.100 0.023 0.000 0.763 47 G HN 0.497 nan 8.290 nan 0.000 0.554 48 S N -0.163 115.536 115.700 -0.001 0.000 2.356 48 S HA -0.174 4.297 4.470 0.001 0.000 0.223 48 S C 2.477 177.043 174.600 -0.057 0.000 1.032 48 S CA 1.294 59.481 58.200 -0.022 0.000 1.005 48 S CB -0.587 62.605 63.200 -0.013 0.000 0.867 48 S HN 0.552 nan 8.310 nan 0.000 0.449 49 C N 1.552 120.833 119.300 -0.032 0.000 2.413 49 C HA -0.012 4.448 4.460 0.001 0.000 0.276 49 C C 2.452 177.379 174.990 -0.104 0.000 1.248 49 C CA 0.316 59.308 59.018 -0.043 0.000 1.742 49 C CB -1.436 26.334 27.740 0.051 0.000 2.017 49 C HN 0.544 nan 8.230 nan 0.000 0.481 50 I N 1.522 122.061 120.570 -0.050 0.000 2.252 50 I HA -0.183 3.987 4.170 0.001 0.000 0.245 50 I C 2.799 178.876 176.117 -0.068 0.000 1.102 50 I CA 1.431 62.693 61.300 -0.063 0.000 1.385 50 I CB -0.634 37.367 38.000 0.002 0.000 1.064 50 I HN 0.264 nan 8.210 nan 0.000 0.414 51 A N 0.650 123.452 122.820 -0.031 0.000 1.917 51 A HA -0.255 4.065 4.320 0.001 0.000 0.219 51 A C 2.158 179.697 177.584 -0.075 0.000 1.182 51 A CA 1.956 53.993 52.037 0.001 0.000 0.633 51 A CB -0.575 18.410 19.000 -0.024 0.000 0.819 51 A HN 0.499 nan 8.150 nan 0.000 0.448 52 E N -0.743 119.301 120.200 -0.260 0.000 2.371 52 E HA 0.163 4.513 4.350 0.001 0.000 0.194 52 E C 2.116 178.420 176.600 -0.493 0.000 1.012 52 E CA 0.409 56.545 56.400 -0.440 0.000 0.860 52 E CB -0.119 29.150 29.700 -0.719 0.000 0.811 52 E HN 0.634 nan 8.360 nan 0.000 0.502 53 A N 1.378 123.973 122.820 -0.375 0.000 1.898 53 A HA -0.104 4.216 4.320 0.001 0.000 0.216 53 A C 1.149 178.683 177.584 -0.083 0.000 1.181 53 A CA 0.857 52.827 52.037 -0.113 0.000 0.620 53 A CB -0.364 18.564 19.000 -0.120 0.000 0.819 53 A HN 0.173 nan 8.150 nan 0.000 0.442 61 L N 1.109 122.347 121.223 0.025 0.000 2.013 61 L HA -0.164 4.176 4.340 0.001 0.000 0.212 61 L C 2.635 179.515 176.870 0.017 0.000 1.073 61 L CA 2.109 56.962 54.840 0.021 0.000 0.753 61 L CB -0.848 41.223 42.059 0.020 0.000 0.890 61 L HN 0.514 nan 8.230 nan 0.000 0.432 62 A N -0.213 122.616 122.820 0.016 0.000 1.902 62 A HA -0.180 4.141 4.320 0.001 0.000 0.217 62 A C 2.390 179.982 177.584 0.014 0.000 1.181 62 A CA 1.257 53.302 52.037 0.013 0.000 0.623 62 A CB -0.441 18.565 19.000 0.011 0.000 0.818 62 A HN 0.304 nan 8.150 nan 0.000 0.443 63 R N -0.626 119.884 120.500 0.016 0.000 2.080 63 R HA -0.185 4.155 4.340 0.001 0.000 0.236 63 R C 2.305 178.615 176.300 0.016 0.000 1.137 63 R CA 1.669 57.779 56.100 0.017 0.000 0.943 63 R CB -0.452 29.860 30.300 0.019 0.000 0.846 63 R HN 0.809 nan 8.270 nan 0.000 0.431 64 E N 0.576 120.787 120.200 0.018 0.000 2.077 64 E HA -0.172 4.178 4.350 0.001 0.000 0.193 64 E C 1.859 178.467 176.600 0.014 0.000 0.989 64 E CA 1.217 57.627 56.400 0.018 0.000 0.800 64 E CB -0.019 29.694 29.700 0.021 0.000 0.746 64 E HN 0.360 nan 8.360 nan 0.000 0.452 65 A N 0.806 123.633 122.820 0.013 0.000 2.015 65 A HA -0.115 4.206 4.320 0.001 0.000 0.219 65 A C 2.148 179.738 177.584 0.009 0.000 1.163 65 A CA 1.351 53.394 52.037 0.010 0.000 0.646 65 A CB -0.512 18.494 19.000 0.009 0.000 0.806 65 A HN 0.375 nan 8.150 nan 0.000 0.448 66 S N -1.551 114.155 115.700 0.010 0.000 2.803 66 S HA 0.423 4.893 4.470 0.001 0.000 0.226 66 S C 0.962 175.568 174.600 0.009 0.000 0.962 66 S CA 0.855 59.060 58.200 0.009 0.000 0.968 66 S CB -0.509 62.697 63.200 0.010 0.000 0.786 66 S HN 1.353 nan 8.310 nan 0.000 0.527 67 G N 1.282 110.087 108.800 0.010 0.000 2.168 67 G HA2 0.235 4.195 3.960 0.001 0.000 0.066 67 G HA3 0.235 4.195 3.960 0.001 0.000 0.066 67 G C -0.140 174.766 174.900 0.010 0.000 0.769 67 G CA 0.145 45.250 45.100 0.009 0.000 1.176 67 G HN 0.489 nan 8.290 nan 0.000 0.423 68 E N -0.711 119.496 120.200 0.012 0.000 3.478 68 E HA 0.252 4.602 4.350 0.001 0.000 0.254 68 E C 0.732 177.343 176.600 0.018 0.000 1.214 68 E CA 0.536 56.944 56.400 0.014 0.000 1.629 68 E CB -0.020 29.687 29.700 0.012 0.000 2.440 68 E HN 0.872 nan 8.360 nan 0.000 0.819 69 E N 2.420 122.631 120.200 0.018 0.000 3.708 69 E HA -0.327 4.023 4.350 0.001 0.000 0.258 69 E C -0.390 176.228 176.600 0.029 0.000 1.518 69 E CA 1.178 57.591 56.400 0.022 0.000 2.318 69 E CB -1.300 28.411 29.700 0.019 0.000 2.071 69 E HN 0.465 nan 8.360 nan 0.000 0.451 70 L N -1.982 119.258 121.223 0.029 0.000 2.883 70 L HA -0.112 4.228 4.340 0.001 0.000 0.559 70 L C -2.045 174.854 176.870 0.048 0.000 1.001 70 L CA 0.083 54.943 54.840 0.034 0.000 1.291 70 L CB -1.261 40.820 42.059 0.037 0.000 1.557 70 L HN 0.619 nan 8.230 nan 0.000 0.761 71 P HA 0.087 nan 4.420 nan 0.000 0.280 71 P C -0.709 176.635 177.300 0.074 0.000 1.244 71 P CA -0.359 62.776 63.100 0.058 0.000 0.784 71 P CB 0.838 32.556 31.700 0.031 0.000 0.913 72 Y N 2.536 122.835 120.300 -0.002 0.000 2.620 72 Y HA 0.222 4.772 4.550 0.001 0.000 0.330 72 Y C 0.223 176.117 175.900 -0.011 0.000 1.186 72 Y CA 0.460 58.557 58.100 -0.005 0.000 1.467 72 Y CB 0.340 38.798 38.460 -0.003 0.000 1.262 72 Y HN 0.364 nan 8.280 nan 0.000 0.550 73 S N 6.124 121.367 115.700 -0.761 0.000 2.736 73 S HA 0.267 4.738 4.470 0.001 0.000 0.285 73 S C 0.075 174.227 174.600 -0.745 0.000 1.163 73 S CA -0.491 57.320 58.200 -0.649 0.000 1.025 73 S CB 1.089 64.105 63.200 -0.307 0.000 1.030 73 S HN 0.817 nan 8.310 nan 0.000 0.486 74 V N 5.194 124.685 119.914 -0.705 0.000 2.407 74 V HA -0.083 4.037 4.120 0.001 0.000 0.248 74 V C 2.143 178.114 176.094 -0.206 0.000 1.055 74 V CA 2.936 65.022 62.300 -0.356 0.000 1.049 74 V CB -0.803 30.918 31.823 -0.170 0.000 0.662 74 V HN 1.013 nan 8.190 nan 0.000 0.455 75 T N 0.209 114.603 114.554 -0.266 0.000 2.788 75 T HA -0.223 4.127 4.350 0.001 0.000 0.268 75 T C 1.749 176.308 174.700 -0.234 0.000 1.044 75 T CA 2.142 64.059 62.100 -0.304 0.000 1.139 75 T CB -0.309 68.189 68.868 -0.617 0.000 0.867 75 T HN 0.496 nan 8.240 nan 0.000 0.454 76 M N 0.795 120.258 119.600 -0.228 0.000 2.132 76 M HA 0.068 4.548 4.480 0.001 0.000 0.263 76 M C 1.848 178.103 176.300 -0.075 0.000 1.065 76 M CA 1.535 56.746 55.300 -0.148 0.000 1.122 76 M CB -0.428 32.094 32.600 -0.130 0.000 1.365 76 M HN 0.025 nan 8.290 nan 0.000 0.411 77 M N -1.264 118.303 119.600 -0.055 0.000 2.254 77 M HA -0.109 4.371 4.480 0.001 0.000 0.265 77 M C 2.250 178.575 176.300 0.041 0.000 1.066 77 M CA 1.578 56.889 55.300 0.018 0.000 1.123 77 M CB -1.797 30.850 32.600 0.079 0.000 1.388 77 M HN 0.479 nan 8.290 nan 0.000 0.425 78 H N 0.234 119.271 119.070 -0.054 0.000 2.326 78 H HA -0.021 4.535 4.556 0.000 0.000 0.301 78 H C 2.006 177.342 175.328 0.013 0.000 1.081 78 H CA 2.257 58.292 56.048 -0.020 0.000 1.334 78 H CB -0.434 29.298 29.762 -0.049 0.000 1.385 78 H HN 0.327 nan 8.280 nan 0.000 0.504 79 G N 0.136 108.881 108.800 -0.092 0.000 2.421 79 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 79 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 79 G C 1.506 176.364 174.900 -0.072 0.000 1.171 79 G CA 0.712 45.741 45.100 -0.117 0.000 0.775 79 G HN 0.387 nan 8.290 nan 0.000 0.543 80 Q N -0.268 119.507 119.800 -0.042 0.000 2.050 80 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 80 Q C 2.605 178.599 176.000 -0.010 0.000 0.980 80 Q CA 0.887 56.681 55.803 -0.015 0.000 0.840 80 Q CB -0.773 27.968 28.738 0.005 0.000 0.898 80 Q HN 0.433 nan 8.270 nan 0.000 0.424 81 L N 0.874 122.085 121.223 -0.020 0.000 2.012 81 L HA -0.198 4.142 4.340 0.001 0.000 0.210 81 L C 2.413 179.258 176.870 -0.041 0.000 1.073 81 L CA 1.967 56.793 54.840 -0.024 0.000 0.748 81 L CB -1.085 40.963 42.059 -0.018 0.000 0.891 81 L HN 0.310 nan 8.230 nan 0.000 0.431 82 H N -0.803 118.152 119.070 -0.192 0.000 2.321 82 H HA -0.165 4.391 4.556 0.000 0.000 0.300 82 H C 2.219 177.486 175.328 -0.100 0.000 1.087 82 H CA 2.182 58.121 56.048 -0.183 0.000 1.319 82 H CB -0.211 29.377 29.762 -0.290 0.000 1.379 82 H HN 0.351 nan 8.280 nan 0.000 0.501 83 L N 0.516 121.793 121.223 0.090 0.000 2.012 83 L HA -0.183 4.157 4.340 0.001 0.000 0.210 83 L C 2.658 179.543 176.870 0.025 0.000 1.073 83 L CA 1.727 56.585 54.840 0.030 0.000 0.748 83 L CB -0.714 41.316 42.059 -0.049 0.000 0.891 83 L HN 0.233 nan 8.230 nan 0.000 0.431 84 M N -1.092 118.519 119.600 0.019 0.000 2.117 84 M HA -0.188 4.293 4.480 0.001 0.000 0.262 84 M C 2.143 178.456 176.300 0.022 0.000 1.065 84 M CA 2.283 57.599 55.300 0.027 0.000 1.114 84 M CB -0.745 31.870 32.600 0.025 0.000 1.361 84 M HN 0.594 nan 8.290 nan 0.000 0.408 85 T N -2.989 111.565 114.554 0.000 0.000 2.867 85 T HA -0.087 4.263 4.350 0.001 0.000 0.268 85 T C 1.620 176.323 174.700 0.005 0.000 1.057 85 T CA 1.800 63.890 62.100 -0.016 0.000 1.136 85 T CB -0.803 68.023 68.868 -0.070 0.000 0.874 85 T HN 0.265 nan 8.240 nan 0.000 0.466 86 T N 1.939 116.514 114.554 0.034 0.000 2.821 86 T HA 0.199 4.549 4.350 0.001 0.000 0.267 86 T C 1.887 176.622 174.700 0.058 0.000 1.046 86 T CA 0.917 63.057 62.100 0.066 0.000 1.139 86 T CB -0.366 68.580 68.868 0.131 0.000 0.871 86 T HN 0.386 nan 8.240 nan 0.000 0.454 87 I N 0.787 121.389 120.570 0.053 0.000 2.315 87 I HA -0.081 4.089 4.170 0.001 0.000 0.248 87 I C 2.314 178.468 176.117 0.061 0.000 1.117 87 I CA 0.861 62.199 61.300 0.063 0.000 1.404 87 I CB -0.299 37.748 38.000 0.078 0.000 1.071 87 I HN 0.205 nan 8.210 nan 0.000 0.419 88 L N 0.448 121.700 121.223 0.048 0.000 2.046 88 L HA -0.241 4.099 4.340 0.001 0.000 0.208 88 L C 2.477 179.378 176.870 0.052 0.000 1.077 88 L CA 1.357 56.223 54.840 0.044 0.000 0.747 88 L CB -0.125 41.951 42.059 0.028 0.000 0.896 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 L N 0.154 121.407 121.223 0.050 0.000 2.017 89 L HA -0.218 4.123 4.340 0.001 0.000 0.208 89 L C 2.532 179.447 176.870 0.076 0.000 1.073 89 L CA 1.800 56.675 54.840 0.059 0.000 0.745 89 L CB -0.942 41.148 42.059 0.053 0.000 0.894 89 L HN 0.175 nan 8.230 nan 0.000 0.432 90 K N -0.109 120.335 120.400 0.073 0.000 2.103 90 K HA -0.183 4.137 4.320 0.001 0.000 0.207 90 K C 1.578 178.233 176.600 0.091 0.000 1.048 90 K CA 1.669 58.003 56.287 0.078 0.000 0.930 90 K CB -0.454 32.088 32.500 0.069 0.000 0.716 90 K HN 0.426 nan 8.250 nan 0.000 0.444 91 D N -0.116 120.337 120.400 0.090 0.000 2.348 91 D HA -0.090 4.551 4.640 0.001 0.000 0.216 91 D C 1.462 177.857 176.300 0.157 0.000 0.970 91 D CA 0.862 54.925 54.000 0.104 0.000 0.889 91 D CB 0.379 41.227 40.800 0.079 0.000 0.912 91 D HN 0.241 nan 8.370 nan 0.000 0.524 92 V N -2.430 117.580 119.914 0.159 0.000 3.502 92 V HA 0.278 4.398 4.120 0.001 0.000 0.288 92 V C 1.750 177.976 176.094 0.220 0.000 1.461 92 V CA -0.295 62.142 62.300 0.228 0.000 1.029 92 V CB -0.172 31.724 31.823 0.122 0.000 0.843 92 V HN -0.021 nan 8.190 nan 0.000 0.438 93 I N 1.317 121.980 120.570 0.156 0.000 2.454 93 I HA -0.228 3.942 4.170 0.001 0.000 0.254 93 I C 2.468 178.646 176.117 0.102 0.000 1.156 93 I CA 2.249 63.624 61.300 0.124 0.000 1.433 93 I CB -0.049 38.014 38.000 0.107 0.000 1.082 93 I HN 0.665 nan 8.210 nan 0.000 0.432 94 H N 0.212 119.284 119.070 0.004 0.000 2.352 94 H HA -0.245 4.311 4.556 0.000 0.000 0.299 94 H C 2.145 177.362 175.328 -0.185 0.000 1.097 94 H CA 2.338 58.312 56.048 -0.124 0.000 1.311 94 H CB -0.185 29.426 29.762 -0.252 0.000 1.377 94 H HN 0.444 nan 8.280 nan 0.000 0.504 95 H N -0.190 118.822 119.070 -0.097 0.000 2.357 95 H HA -0.068 4.488 4.556 0.000 0.000 0.301 95 H C 2.587 177.843 175.328 -0.121 0.000 1.082 95 H CA 1.353 57.315 56.048 -0.143 0.000 1.342 95 H CB -0.116 29.637 29.762 -0.014 0.000 1.389 95 H HN 0.359 nan 8.280 nan 0.000 0.511 96 L N 0.400 121.657 121.223 0.056 0.000 2.017 96 L HA -0.177 4.164 4.340 0.001 0.000 0.208 96 L C 2.605 179.517 176.870 0.070 0.000 1.073 96 L CA 1.033 55.889 54.840 0.027 0.000 0.745 96 L CB -0.374 41.732 42.059 0.078 0.000 0.894 96 L HN 0.151 nan 8.230 nan 0.000 0.432 97 I N -0.473 120.155 120.570 0.096 0.000 2.179 97 I HA -0.277 3.893 4.170 0.001 0.000 0.242 97 I C 2.617 178.741 176.117 0.012 0.000 1.088 97 I CA 1.148 62.552 61.300 0.172 0.000 1.357 97 I CB -0.244 37.820 38.000 0.105 0.000 1.051 97 I HN 0.249 nan 8.210 nan 0.000 0.409 98 E N 1.536 121.606 120.200 -0.216 0.000 2.085 98 E HA -0.219 4.131 4.350 0.001 0.000 0.194 98 E C 2.090 178.605 176.600 -0.141 0.000 0.994 98 E CA 1.619 57.854 56.400 -0.275 0.000 0.801 98 E CB -0.402 29.027 29.700 -0.452 0.000 0.743 98 E HN 0.425 nan 8.360 nan 0.000 0.453 99 L N -0.576 120.589 121.223 -0.097 0.000 2.131 99 L HA -0.169 4.171 4.340 0.001 0.000 0.210 99 L C 2.104 178.949 176.870 -0.041 0.000 1.092 99 L CA 0.997 55.785 54.840 -0.087 0.000 0.759 99 L CB -0.406 41.576 42.059 -0.128 0.000 0.903 99 L HN 0.211 nan 8.230 nan 0.000 0.435 100 Y N 0.440 120.751 120.300 0.018 0.000 2.163 100 Y HA -0.209 4.342 4.550 0.000 0.000 0.288 100 Y C 2.568 178.525 175.900 0.095 0.000 1.136 100 Y CA 1.156 59.328 58.100 0.121 0.000 1.147 100 Y CB -0.278 38.344 38.460 0.270 0.000 0.987 100 Y HN 0.030 nan 8.280 nan 0.000 0.509 101 K N -0.115 120.272 120.400 -0.021 0.000 1.991 101 K HA -0.218 4.103 4.320 0.001 0.000 0.212 101 K C 2.150 178.690 176.600 -0.101 0.000 1.049 101 K CA 1.825 57.892 56.287 -0.367 0.000 0.932 101 K CB -0.283 31.843 32.500 -0.624 0.000 0.717 101 K HN 0.249 nan 8.250 nan 0.000 0.441 102 R N -0.064 120.389 120.500 -0.079 0.000 2.127 102 R HA -0.120 4.220 4.340 0.001 0.000 0.238 102 R C 2.467 178.772 176.300 0.010 0.000 1.134 102 R CA 1.319 57.397 56.100 -0.037 0.000 0.975 102 R CB -0.496 29.779 30.300 -0.041 0.000 0.865 102 R HN 0.362 nan 8.270 nan 0.000 0.447 103 G N 1.082 109.909 108.800 0.045 0.000 2.402 103 G HA2 -0.067 3.893 3.960 0.001 0.000 0.216 103 G HA3 -0.067 3.893 3.960 0.001 0.000 0.216 103 G C 0.696 175.655 174.900 0.100 0.000 1.162 103 G CA 0.600 45.743 45.100 0.071 0.000 0.777 103 G HN 0.429 nan 8.290 nan 0.000 0.539 104 A N 0.000 122.909 122.820 0.149 0.000 2.254 104 A HA 0.000 4.320 4.320 0.001 0.000 0.244 104 A CA 0.000 52.130 52.037 0.155 0.000 0.836 104 A CB 0.000 19.162 19.000 0.271 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486