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 2oe0_1_A DATA FIRST_RESID -1 DATA SEQUENCE SSYTSITKLT NLTEFRNLIK QNDKLVIDFY ATWCGPCKMM QPHLTKLIQA DATA SEQUENCE YPDVRFVKCD VDESPDIAKE CEVTAMPTFV LGKDGQLIGK IIGANPTALE DATA SEQUENCE KGIKDL 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 0.000 174.567 174.600 -0.055 0.000 1.055 -1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 -1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 0 S N -0.780 114.886 115.700 -0.056 0.000 2.656 0 S HA 0.562 5.032 4.470 0.001 0.000 0.273 0 S C 0.213 174.786 174.600 -0.045 0.000 1.168 0 S CA -0.241 57.930 58.200 -0.047 0.000 0.817 0 S CB 0.411 63.599 63.200 -0.021 0.000 1.146 0 S HN 1.598 nan 8.310 nan 0.000 0.475 1 Y N 1.887 122.127 120.300 -0.100 0.000 2.181 1 Y HA -0.204 4.348 4.550 0.002 0.000 0.284 1 Y C 2.639 178.486 175.900 -0.088 0.000 1.179 1 Y CA 2.997 61.038 58.100 -0.097 0.000 1.179 1 Y CB -0.815 37.581 38.460 -0.107 0.000 0.973 1 Y HN 0.935 nan 8.280 nan 0.000 0.519 2 T N -3.116 111.373 114.554 -0.107 0.000 2.951 2 T HA -0.101 4.249 4.350 0.001 0.000 0.268 2 T C 1.852 176.448 174.700 -0.173 0.000 1.073 2 T CA 1.146 63.156 62.100 -0.151 0.000 1.134 2 T CB -0.733 68.129 68.868 -0.009 0.000 0.884 2 T HN 0.447 nan 8.240 nan 0.000 0.479 3 S N 1.484 117.105 115.700 -0.132 0.000 2.502 3 S HA 0.278 4.749 4.470 0.001 0.000 0.215 3 S C 0.915 175.461 174.600 -0.091 0.000 1.009 3 S CA -0.638 57.508 58.200 -0.090 0.000 0.908 3 S CB -0.911 62.258 63.200 -0.052 0.000 0.801 3 S HN 0.786 nan 8.310 nan 0.000 0.505 4 I N 1.610 122.108 120.570 -0.120 0.000 2.892 4 I HA 0.268 4.439 4.170 0.001 0.000 0.287 4 I C -0.018 176.054 176.117 -0.074 0.000 1.205 4 I CA -0.499 60.758 61.300 -0.071 0.000 1.409 4 I CB -0.208 37.768 38.000 -0.039 0.000 1.367 4 I HN -0.153 nan 8.210 nan 0.000 0.597 5 T N 4.353 118.892 114.554 -0.026 0.000 2.934 5 T HA 0.024 4.375 4.350 0.001 0.000 0.306 5 T C 0.066 174.751 174.700 -0.026 0.000 1.042 5 T CA -0.004 62.085 62.100 -0.019 0.000 1.145 5 T CB 0.139 69.009 68.868 0.003 0.000 0.982 5 T HN 0.613 nan 8.240 nan 0.000 0.544 6 K N 3.787 124.175 120.400 -0.020 0.000 2.265 6 K HA 0.372 4.693 4.320 0.001 0.000 0.267 6 K C -0.460 176.143 176.600 0.006 0.000 0.994 6 K CA -0.668 55.618 56.287 -0.002 0.000 0.860 6 K CB 0.446 32.954 32.500 0.013 0.000 1.099 6 K HN 0.516 nan 8.250 nan 0.000 0.448 7 L N 4.556 125.779 121.223 0.000 0.000 2.410 7 L HA 0.140 4.481 4.340 0.001 0.000 0.273 7 L C 1.149 178.024 176.870 0.009 0.000 1.144 7 L CA -0.113 54.740 54.840 0.021 0.000 0.863 7 L CB 0.843 42.926 42.059 0.040 0.000 1.140 7 L HN 0.887 nan 8.230 nan 0.000 0.463 8 T N -1.613 112.956 114.554 0.024 0.000 3.058 8 T HA 0.209 4.560 4.350 0.001 0.000 0.278 8 T C 0.105 174.818 174.700 0.022 0.000 0.974 8 T CA -0.320 61.789 62.100 0.014 0.000 0.893 8 T CB -0.107 68.769 68.868 0.013 0.000 1.138 8 T HN 0.716 nan 8.240 nan 0.000 0.529 9 N N -0.609 118.118 118.700 0.045 0.000 2.823 9 N HA 0.463 5.204 4.740 0.001 0.000 0.251 9 N C 0.149 175.721 175.510 0.102 0.000 1.392 9 N CA -1.067 52.014 53.050 0.051 0.000 0.864 9 N CB 0.760 39.274 38.487 0.044 0.000 1.481 9 N HN -0.093 nan 8.380 nan 0.000 0.508 10 L N -0.418 120.865 121.223 0.100 0.000 2.109 10 L HA -0.049 4.292 4.340 0.001 0.000 0.207 10 L C 1.735 178.742 176.870 0.228 0.000 1.086 10 L CA 1.374 56.327 54.840 0.188 0.000 0.760 10 L CB -0.497 41.638 42.059 0.126 0.000 0.910 10 L HN 0.767 nan 8.230 nan 0.000 0.437 11 T N -0.952 113.679 114.554 0.128 0.000 2.684 11 T HA -0.267 4.083 4.350 0.001 0.000 0.267 11 T C 1.749 176.501 174.700 0.086 0.000 1.036 11 T CA 1.647 63.801 62.100 0.090 0.000 1.148 11 T CB -0.133 68.769 68.868 0.056 0.000 0.863 11 T HN 0.383 nan 8.240 nan 0.000 0.436 12 E N 0.034 120.293 120.200 0.098 0.000 2.051 12 E HA -0.153 4.198 4.350 0.001 0.000 0.192 12 E C 1.999 178.663 176.600 0.107 0.000 0.991 12 E CA 1.029 57.478 56.400 0.082 0.000 0.799 12 E CB -0.236 29.510 29.700 0.076 0.000 0.748 12 E HN 0.530 nan 8.360 nan 0.000 0.449 13 F N 1.731 121.689 119.950 0.014 0.000 2.046 13 F HA -0.202 4.326 4.527 0.001 0.000 0.297 13 F C 2.296 178.111 175.800 0.025 0.000 1.123 13 F CA 1.873 59.887 58.000 0.022 0.000 1.199 13 F CB -0.270 38.759 39.000 0.049 0.000 0.972 13 F HN -0.122 nan 8.300 nan 0.000 0.474 14 R N 0.195 120.558 120.500 -0.228 0.000 2.081 14 R HA -0.165 4.176 4.340 0.001 0.000 0.235 14 R C 1.932 178.106 176.300 -0.210 0.000 1.131 14 R CA 1.916 57.816 56.100 -0.333 0.000 0.960 14 R CB -0.817 29.443 30.300 -0.067 0.000 0.856 14 R HN 0.400 nan 8.270 nan 0.000 0.436 15 N N 0.627 119.268 118.700 -0.098 0.000 2.216 15 N HA -0.080 4.661 4.740 0.001 0.000 0.183 15 N C 1.732 177.195 175.510 -0.077 0.000 1.017 15 N CA 0.438 53.447 53.050 -0.068 0.000 0.861 15 N CB 0.010 38.481 38.487 -0.027 0.000 0.986 15 N HN 0.089 nan 8.380 nan 0.000 0.428 16 L N 0.620 121.795 121.223 -0.081 0.000 2.093 16 L HA -0.051 4.290 4.340 0.001 0.000 0.208 16 L C 1.716 178.525 176.870 -0.102 0.000 1.085 16 L CA 0.999 55.798 54.840 -0.069 0.000 0.755 16 L CB -0.127 41.909 42.059 -0.039 0.000 0.904 16 L HN 0.195 nan 8.230 nan 0.000 0.435 17 I N -0.169 120.294 120.570 -0.179 0.000 2.151 17 I HA -0.382 3.789 4.170 0.001 0.000 0.243 17 I C 2.473 178.516 176.117 -0.123 0.000 1.080 17 I CA 1.614 62.803 61.300 -0.184 0.000 1.339 17 I CB -0.358 37.456 38.000 -0.310 0.000 1.039 17 I HN 0.213 nan 8.210 nan 0.000 0.409 18 K N 0.252 120.581 120.400 -0.117 0.000 2.147 18 K HA -0.202 4.119 4.320 0.001 0.000 0.205 18 K C 2.070 178.636 176.600 -0.056 0.000 1.049 18 K CA 1.271 57.511 56.287 -0.078 0.000 0.936 18 K CB -0.087 32.371 32.500 -0.069 0.000 0.722 18 K HN 0.433 nan 8.250 nan 0.000 0.446 19 Q N -0.047 119.721 119.800 -0.054 0.000 2.389 19 Q HA 0.036 4.376 4.340 0.001 0.000 0.204 19 Q C -0.040 175.940 176.000 -0.033 0.000 0.944 19 Q CA 0.399 56.180 55.803 -0.037 0.000 0.908 19 Q CB 0.324 29.044 28.738 -0.030 0.000 1.002 19 Q HN 0.207 nan 8.270 nan 0.000 0.493 20 N N 0.963 119.638 118.700 -0.043 0.000 2.362 20 N HA 0.011 4.752 4.740 0.001 0.000 0.298 20 N C -0.367 175.118 175.510 -0.041 0.000 1.048 20 N CA -0.052 52.975 53.050 -0.039 0.000 0.858 20 N CB 1.541 40.001 38.487 -0.045 0.000 1.218 20 N HN 0.132 nan 8.380 nan 0.000 0.488 21 D N 0.824 121.205 120.400 -0.032 0.000 2.289 21 D HA -0.026 4.615 4.640 0.001 0.000 0.207 21 D C -0.337 175.940 176.300 -0.039 0.000 0.966 21 D CA 1.126 55.108 54.000 -0.030 0.000 0.868 21 D CB 0.599 41.388 40.800 -0.018 0.000 0.943 21 D HN 0.345 nan 8.370 nan 0.000 0.514 22 K N -0.178 120.192 120.400 -0.049 0.000 2.535 22 K HA 0.530 4.851 4.320 0.001 0.000 0.250 22 K C -1.626 174.901 176.600 -0.121 0.000 0.948 22 K CA -0.827 55.413 56.287 -0.079 0.000 0.796 22 K CB 2.708 35.168 32.500 -0.067 0.000 1.216 22 K HN -0.049 nan 8.250 nan 0.000 0.432 23 L N 2.136 123.267 121.223 -0.153 0.000 2.445 23 L HA 0.551 4.892 4.340 0.001 0.000 0.262 23 L C -1.801 174.934 176.870 -0.225 0.000 0.974 23 L CA -0.706 54.026 54.840 -0.180 0.000 0.822 23 L CB 2.389 44.387 42.059 -0.102 0.000 1.339 23 L HN 0.417 nan 8.230 nan 0.000 0.409 24 V N 5.811 125.536 119.914 -0.315 0.000 2.483 24 V HA 0.510 4.631 4.120 0.001 0.000 0.297 24 V C -0.294 175.795 176.094 -0.010 0.000 1.027 24 V CA -0.377 61.801 62.300 -0.203 0.000 0.855 24 V CB 1.681 33.223 31.823 -0.468 0.000 0.995 24 V HN 0.582 nan 8.190 nan 0.000 0.424 25 I N 3.715 124.334 120.570 0.081 0.000 2.328 25 I HA 0.345 4.516 4.170 0.001 0.000 0.287 25 I C -0.371 175.782 176.117 0.060 0.000 1.012 25 I CA -0.343 60.967 61.300 0.016 0.000 1.195 25 I CB 1.452 39.417 38.000 -0.058 0.000 1.350 25 I HN 0.519 nan 8.210 nan 0.000 0.464 26 D N 7.443 127.888 120.400 0.076 0.000 2.393 26 D HA 0.192 4.833 4.640 0.001 0.000 0.232 26 D C -0.806 175.456 176.300 -0.064 0.000 1.192 26 D CA -0.182 53.840 54.000 0.036 0.000 0.882 26 D CB 0.285 41.271 40.800 0.311 0.000 1.038 26 D HN 0.127 nan 8.370 nan 0.000 0.499 27 F N 4.693 124.592 119.950 -0.085 0.000 2.421 27 F HA 0.252 4.780 4.527 0.001 0.000 0.358 27 F C 0.176 175.920 175.800 -0.094 0.000 1.115 27 F CA -0.477 57.475 58.000 -0.081 0.000 1.160 27 F CB 0.278 39.200 39.000 -0.130 0.000 1.123 27 F HN 0.275 nan 8.300 nan 0.000 0.508 28 Y N 1.335 121.618 120.300 -0.028 0.000 2.669 28 Y HA 0.927 5.478 4.550 0.001 0.000 0.335 28 Y C -1.286 174.508 175.900 -0.175 0.000 1.116 28 Y CA -1.993 56.033 58.100 -0.124 0.000 1.081 28 Y CB 1.206 39.617 38.460 -0.083 0.000 1.297 28 Y HN 0.505 nan 8.280 nan 0.000 0.484 29 A N 0.313 122.967 122.820 -0.277 0.000 2.414 29 A HA 0.496 4.816 4.320 0.001 0.000 0.306 29 A C 0.596 177.930 177.584 -0.418 0.000 1.054 29 A CA -0.259 51.433 52.037 -0.576 0.000 0.724 29 A CB 1.000 19.321 19.000 -1.132 0.000 1.267 29 A HN 1.114 nan 8.150 nan 0.000 0.418 30 T N -1.190 113.232 114.554 -0.221 0.000 2.915 30 T HA -0.133 4.218 4.350 0.001 0.000 0.269 30 T C 1.245 175.923 174.700 -0.035 0.000 1.071 30 T CA 1.707 63.814 62.100 0.012 0.000 1.132 30 T CB -0.378 68.573 68.868 0.138 0.000 0.878 30 T HN 0.914 nan 8.240 nan 0.000 0.479 31 W N 0.827 122.177 121.300 0.083 0.000 3.139 31 W HA 0.411 5.072 4.660 0.001 0.000 0.260 31 W C 0.617 177.164 176.519 0.048 0.000 1.312 31 W CA -1.085 56.292 57.345 0.053 0.000 1.606 31 W CB -1.143 28.338 29.460 0.035 0.000 1.118 31 W HN 0.259 nan 8.180 nan 0.000 0.675 32 C N 3.754 122.842 119.300 -0.352 0.000 2.349 32 C HA 0.589 5.050 4.460 0.001 0.000 0.348 32 C C 2.127 177.073 174.990 -0.073 0.000 1.223 32 C CA 0.505 59.339 59.018 -0.307 0.000 1.746 32 C CB 0.067 27.351 27.740 -0.760 0.000 2.360 32 C HN 0.464 nan 8.230 nan 0.000 0.533 33 G N 6.492 115.320 108.800 0.047 0.000 2.459 33 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 33 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 33 G C -0.600 174.304 174.900 0.006 0.000 1.183 33 G CA 1.109 46.230 45.100 0.035 0.000 0.776 33 G HN 0.663 nan 8.290 nan 0.000 0.552 34 P HA -0.054 nan 4.420 nan 0.000 0.217 34 P C 1.835 179.133 177.300 -0.002 0.000 1.148 34 P CA 1.047 64.155 63.100 0.013 0.000 0.828 34 P CB -0.104 31.610 31.700 0.024 0.000 0.783 35 C N -0.500 118.770 119.300 -0.049 0.000 2.453 35 C HA -0.099 4.362 4.460 0.001 0.000 0.277 35 C C 2.463 177.372 174.990 -0.135 0.000 1.262 35 C CA 0.790 59.763 59.018 -0.076 0.000 1.718 35 C CB -1.353 26.331 27.740 -0.093 0.000 2.031 35 C HN 0.278 nan 8.230 nan 0.000 0.480 36 K N 0.475 120.801 120.400 -0.124 0.000 2.032 36 K HA -0.203 4.117 4.320 0.001 0.000 0.209 36 K C 2.248 178.779 176.600 -0.115 0.000 1.048 36 K CA 1.432 57.630 56.287 -0.148 0.000 0.927 36 K CB -0.395 32.059 32.500 -0.077 0.000 0.712 36 K HN 0.423 nan 8.250 nan 0.000 0.441 37 M N 0.590 120.167 119.600 -0.039 0.000 2.106 37 M HA -0.178 4.303 4.480 0.001 0.000 0.259 37 M C 1.658 178.009 176.300 0.085 0.000 1.068 37 M CA 1.763 57.077 55.300 0.023 0.000 1.100 37 M CB -0.234 32.395 32.600 0.047 0.000 1.351 37 M HN 0.153 nan 8.290 nan 0.000 0.404 38 M N -0.017 119.620 119.600 0.061 0.000 2.492 38 M HA -0.102 4.379 4.480 0.001 0.000 0.262 38 M C 1.831 178.147 176.300 0.027 0.000 1.090 38 M CA 0.986 56.366 55.300 0.134 0.000 1.110 38 M CB -1.039 31.692 32.600 0.218 0.000 1.407 38 M HN 0.410 nan 8.290 nan 0.000 0.470 39 Q N 0.367 120.047 119.800 -0.199 0.000 2.030 39 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 39 Q C -0.590 175.313 176.000 -0.161 0.000 0.986 39 Q CA 1.551 57.107 55.803 -0.411 0.000 0.843 39 Q CB -1.395 26.890 28.738 -0.755 0.000 0.904 39 Q HN 0.373 nan 8.270 nan 0.000 0.420 40 P HA -0.153 nan 4.420 nan 0.000 0.217 40 P C 0.453 177.640 177.300 -0.188 0.000 1.150 40 P CA 1.428 64.428 63.100 -0.168 0.000 0.832 40 P CB -0.038 31.519 31.700 -0.240 0.000 0.787 41 H N -1.386 117.645 119.070 -0.065 0.000 2.321 41 H HA -0.087 4.469 4.556 0.001 0.000 0.300 41 H C 1.892 177.174 175.328 -0.076 0.000 1.087 41 H CA 1.045 57.056 56.048 -0.061 0.000 1.319 41 H CB -0.924 28.802 29.762 -0.060 0.000 1.379 41 H HN -0.022 nan 8.280 nan 0.000 0.501 42 L N 0.149 121.401 121.223 0.049 0.000 2.017 42 L HA -0.189 4.151 4.340 0.001 0.000 0.208 42 L C 2.212 178.999 176.870 -0.139 0.000 1.073 42 L CA 1.803 56.631 54.840 -0.021 0.000 0.745 42 L CB -0.702 41.435 42.059 0.130 0.000 0.894 42 L HN 0.244 nan 8.230 nan 0.000 0.432 43 T N -0.675 113.838 114.554 -0.069 0.000 2.699 43 T HA -0.250 4.101 4.350 0.001 0.000 0.268 43 T C 1.908 176.532 174.700 -0.128 0.000 1.036 43 T CA 1.796 63.839 62.100 -0.096 0.000 1.147 43 T CB -0.160 68.679 68.868 -0.048 0.000 0.862 43 T HN 0.323 nan 8.240 nan 0.000 0.446 44 K N 0.463 120.805 120.400 -0.097 0.000 2.057 44 K HA 0.063 4.384 4.320 0.001 0.000 0.206 44 K C 2.249 178.815 176.600 -0.056 0.000 1.050 44 K CA 0.948 57.192 56.287 -0.071 0.000 0.935 44 K CB -0.288 32.183 32.500 -0.048 0.000 0.715 44 K HN 0.285 nan 8.250 nan 0.000 0.439 45 L N 0.722 121.909 121.223 -0.060 0.000 2.056 45 L HA -0.164 4.176 4.340 0.001 0.000 0.207 45 L C 2.278 179.052 176.870 -0.160 0.000 1.078 45 L CA 1.015 55.880 54.840 0.041 0.000 0.749 45 L CB -0.400 41.694 42.059 0.058 0.000 0.901 45 L HN 0.150 nan 8.230 nan 0.000 0.433 46 I N -0.444 119.732 120.570 -0.658 0.000 2.163 46 I HA -0.353 3.818 4.170 0.001 0.000 0.243 46 I C 2.600 178.618 176.117 -0.166 0.000 1.085 46 I CA 1.547 62.427 61.300 -0.700 0.000 1.347 46 I CB -0.255 37.398 38.000 -0.578 0.000 1.044 46 I HN 0.350 nan 8.210 nan 0.000 0.408 47 Q N 0.124 119.845 119.800 -0.131 0.000 2.172 47 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 47 Q C 2.364 178.314 176.000 -0.083 0.000 0.964 47 Q CA 1.333 57.091 55.803 -0.076 0.000 0.855 47 Q CB -0.165 28.527 28.738 -0.077 0.000 0.918 47 Q HN 0.571 nan 8.270 nan 0.000 0.444 48 A N -0.078 122.676 122.820 -0.109 0.000 2.016 48 A HA -0.073 4.248 4.320 0.001 0.000 0.217 48 A C 0.229 177.479 177.584 -0.557 0.000 1.162 48 A CA 0.742 52.594 52.037 -0.309 0.000 0.662 48 A CB 0.027 18.829 19.000 -0.331 0.000 0.812 48 A HN 0.338 nan 8.150 nan 0.000 0.450 49 Y N -0.536 119.815 120.300 0.085 0.000 2.562 49 Y HA 0.284 4.835 4.550 0.001 0.000 0.363 49 Y C -1.799 174.208 175.900 0.177 0.000 0.991 49 Y CA -2.064 56.127 58.100 0.152 0.000 1.121 49 Y CB 0.981 39.589 38.460 0.247 0.000 1.159 49 Y HN 0.218 nan 8.280 nan 0.000 0.651 50 P HA -0.124 nan 4.420 nan 0.000 0.229 50 P C 0.674 178.053 177.300 0.132 0.000 1.160 50 P CA 1.238 64.414 63.100 0.128 0.000 0.777 50 P CB 0.398 32.129 31.700 0.051 0.000 0.814 51 D N -0.348 120.132 120.400 0.134 0.000 2.363 51 D HA -0.017 4.624 4.640 0.001 0.000 0.220 51 D C 0.437 176.794 176.300 0.095 0.000 0.994 51 D CA 0.231 54.291 54.000 0.100 0.000 0.890 51 D CB -0.329 40.525 40.800 0.089 0.000 0.906 51 D HN 0.046 nan 8.370 nan 0.000 0.530 52 V N 0.912 120.914 119.914 0.148 0.000 2.435 52 V HA 0.283 4.404 4.120 0.001 0.000 0.290 52 V C 0.094 176.212 176.094 0.040 0.000 1.030 52 V CA -1.107 61.205 62.300 0.020 0.000 0.881 52 V CB 1.731 33.503 31.823 -0.085 0.000 0.983 52 V HN -0.058 nan 8.190 nan 0.000 0.445 53 R N 3.891 124.355 120.500 -0.061 0.000 2.234 53 R HA 0.443 4.784 4.340 0.001 0.000 0.324 53 R C -1.389 174.854 176.300 -0.096 0.000 1.054 53 R CA -0.100 56.009 56.100 0.014 0.000 0.912 53 R CB 0.047 30.344 30.300 -0.004 0.000 1.030 53 R HN 0.428 nan 8.270 nan 0.000 0.455 54 F N 5.071 125.039 119.950 0.030 0.000 2.436 54 F HA 0.445 4.972 4.527 0.002 0.000 0.340 54 F C 0.317 176.125 175.800 0.014 0.000 1.113 54 F CA -0.562 57.461 58.000 0.038 0.000 1.022 54 F CB 1.579 40.612 39.000 0.055 0.000 1.128 54 F HN 0.352 nan 8.300 nan 0.000 0.466 55 V N 0.452 120.460 119.914 0.157 0.000 3.158 55 V HA 0.827 4.948 4.120 0.001 0.000 0.311 55 V C -1.176 174.949 176.094 0.052 0.000 1.181 55 V CA -1.193 61.150 62.300 0.071 0.000 1.054 55 V CB 2.231 34.068 31.823 0.023 0.000 1.085 55 V HN 0.791 nan 8.190 nan 0.000 0.446 56 K N 0.108 120.509 120.400 0.001 0.000 2.482 56 K HA 0.846 5.167 4.320 0.001 0.000 0.257 56 K C -1.714 174.894 176.600 0.014 0.000 0.969 56 K CA -0.570 55.745 56.287 0.047 0.000 0.842 56 K CB 1.982 34.507 32.500 0.043 0.000 1.359 56 K HN 0.969 nan 8.250 nan 0.000 0.441 57 C N 1.916 121.200 119.300 -0.026 0.000 2.607 57 C HA 0.360 4.821 4.460 0.001 0.000 0.350 57 C C -1.419 173.316 174.990 -0.425 0.000 1.101 57 C CA -0.559 58.325 59.018 -0.224 0.000 1.282 57 C CB 1.019 28.434 27.740 -0.542 0.000 1.825 57 C HN 0.955 nan 8.230 nan 0.000 0.460 58 D N 4.104 124.185 120.400 -0.532 0.000 2.336 58 D HA 0.166 4.807 4.640 0.001 0.000 0.249 58 D C 1.071 177.173 176.300 -0.331 0.000 1.213 58 D CA 0.147 53.674 54.000 -0.789 0.000 0.870 58 D CB 1.597 42.107 40.800 -0.484 0.000 1.076 58 D HN 0.468 nan 8.370 nan 0.000 0.483 59 V N 4.028 123.777 119.914 -0.275 0.000 2.594 59 V HA -0.170 3.951 4.120 0.001 0.000 0.253 59 V C 1.757 177.824 176.094 -0.045 0.000 1.069 59 V CA 1.400 63.650 62.300 -0.084 0.000 1.082 59 V CB -0.182 31.608 31.823 -0.054 0.000 0.680 59 V HN 0.580 nan 8.190 nan 0.000 0.469 60 D N -0.495 119.883 120.400 -0.036 0.000 2.162 60 D HA -0.140 4.501 4.640 0.001 0.000 0.203 60 D C 2.126 178.428 176.300 0.004 0.000 0.967 60 D CA 1.087 55.108 54.000 0.036 0.000 0.840 60 D CB 0.127 41.000 40.800 0.123 0.000 0.972 60 D HN 0.564 nan 8.370 nan 0.000 0.482 61 E N 0.433 120.616 120.200 -0.030 0.000 2.107 61 E HA -0.049 4.302 4.350 0.001 0.000 0.191 61 E C 0.031 176.615 176.600 -0.026 0.000 0.982 61 E CA 0.583 56.969 56.400 -0.023 0.000 0.809 61 E CB 0.358 30.037 29.700 -0.034 0.000 0.756 61 E HN -0.101 nan 8.360 nan 0.000 0.459 62 S N 1.721 117.397 115.700 -0.040 0.000 2.062 62 S HA 0.195 4.666 4.470 0.001 0.000 0.163 62 S C -2.124 172.454 174.600 -0.036 0.000 1.612 62 S CA -0.994 57.186 58.200 -0.034 0.000 1.251 62 S CB 1.479 64.658 63.200 -0.035 0.000 1.174 62 S HN 0.245 nan 8.310 nan 0.000 0.428 63 P HA -0.110 nan 4.420 nan 0.000 0.223 63 P C 0.996 178.255 177.300 -0.067 0.000 1.151 63 P CA 1.066 64.140 63.100 -0.044 0.000 0.787 63 P CB 0.063 31.746 31.700 -0.028 0.000 0.788 64 D N 0.654 121.016 120.400 -0.063 0.000 2.144 64 D HA -0.159 4.482 4.640 0.001 0.000 0.199 64 D C 1.985 178.201 176.300 -0.141 0.000 0.984 64 D CA 1.026 54.978 54.000 -0.079 0.000 0.834 64 D CB -1.228 39.541 40.800 -0.050 0.000 0.955 64 D HN 0.245 nan 8.370 nan 0.000 0.465 65 I N 0.922 121.393 120.570 -0.166 0.000 2.353 65 I HA -0.103 4.067 4.170 0.001 0.000 0.248 65 I C 2.737 178.670 176.117 -0.307 0.000 1.119 65 I CA 0.875 61.979 61.300 -0.328 0.000 1.417 65 I CB -0.380 37.463 38.000 -0.261 0.000 1.078 65 I HN 0.012 nan 8.210 nan 0.000 0.421 66 A N 1.196 123.902 122.820 -0.189 0.000 1.902 66 A HA -0.269 4.052 4.320 0.001 0.000 0.217 66 A C 2.297 179.669 177.584 -0.354 0.000 1.181 66 A CA 2.073 53.889 52.037 -0.369 0.000 0.623 66 A CB -0.449 18.437 19.000 -0.191 0.000 0.818 66 A HN 0.245 nan 8.150 nan 0.000 0.443 67 K N 0.337 120.606 120.400 -0.218 0.000 2.057 67 K HA -0.152 4.169 4.320 0.001 0.000 0.207 67 K C 1.873 178.376 176.600 -0.162 0.000 1.049 67 K CA 1.980 58.169 56.287 -0.163 0.000 0.931 67 K CB -0.386 32.051 32.500 -0.104 0.000 0.714 67 K HN 0.551 nan 8.250 nan 0.000 0.440 68 E N -0.821 119.269 120.200 -0.183 0.000 2.118 68 E HA -0.176 4.175 4.350 0.001 0.000 0.195 68 E C 0.834 177.376 176.600 -0.098 0.000 0.992 68 E CA 1.608 57.935 56.400 -0.122 0.000 0.804 68 E CB -0.136 29.476 29.700 -0.147 0.000 0.741 68 E HN 0.384 nan 8.360 nan 0.000 0.458 69 C N 1.411 120.575 119.300 -0.227 0.000 2.673 69 C HA 0.158 4.618 4.460 0.001 0.000 0.274 69 C C -0.230 174.624 174.990 -0.227 0.000 1.276 69 C CA -0.331 58.564 59.018 -0.206 0.000 1.701 69 C CB -0.922 26.593 27.740 -0.375 0.000 1.836 69 C HN 0.410 nan 8.230 nan 0.000 0.596 70 E N 0.234 120.313 120.200 -0.203 0.000 2.228 70 E HA -0.175 4.175 4.350 0.001 0.000 0.213 70 E C -0.212 176.273 176.600 -0.193 0.000 1.282 70 E CA 0.380 56.685 56.400 -0.158 0.000 0.707 70 E CB -1.343 28.302 29.700 -0.092 0.000 1.150 70 E HN 0.459 nan 8.360 nan 0.000 0.362 71 V N 1.307 121.041 119.914 -0.300 0.000 2.508 71 V HA 0.094 4.215 4.120 0.001 0.000 0.281 71 V C 1.736 177.729 176.094 -0.168 0.000 1.041 71 V CA 1.042 63.162 62.300 -0.301 0.000 1.016 71 V CB 1.348 32.855 31.823 -0.526 0.000 0.984 71 V HN 0.553 nan 8.190 nan 0.000 0.478 72 T N 1.996 116.485 114.554 -0.108 0.000 3.182 72 T HA 0.379 4.730 4.350 0.001 0.000 0.244 72 T C 0.825 175.508 174.700 -0.029 0.000 0.981 72 T CA 0.531 62.598 62.100 -0.054 0.000 1.182 72 T CB 0.161 69.007 68.868 -0.037 0.000 1.043 72 T HN 0.760 nan 8.240 nan 0.000 0.424 73 A N 2.519 125.322 122.820 -0.028 0.000 2.322 73 A HA 0.705 5.026 4.320 0.001 0.000 0.269 73 A C -0.072 177.494 177.584 -0.030 0.000 1.094 73 A CA -0.519 51.513 52.037 -0.008 0.000 0.807 73 A CB 0.058 19.059 19.000 0.003 0.000 1.047 73 A HN 0.418 nan 8.150 nan 0.000 0.487 74 M N 3.126 122.711 119.600 -0.024 0.000 2.243 74 M HA 0.379 4.859 4.480 0.001 0.000 0.324 74 M C -2.485 173.779 176.300 -0.059 0.000 1.031 74 M CA -2.793 52.462 55.300 -0.074 0.000 0.949 74 M CB 1.229 33.750 32.600 -0.132 0.000 1.615 74 M HN 0.469 nan 8.290 nan 0.000 0.430 75 P HA 0.281 nan 4.420 nan 0.000 0.274 75 P C -0.769 176.371 177.300 -0.266 0.000 1.237 75 P CA -0.150 62.815 63.100 -0.225 0.000 0.793 75 P CB 0.765 32.256 31.700 -0.349 0.000 0.977 76 T N 2.222 116.587 114.554 -0.314 0.000 2.809 76 T HA 0.470 4.821 4.350 0.001 0.000 0.284 76 T C -0.625 173.918 174.700 -0.262 0.000 0.992 76 T CA -0.100 61.891 62.100 -0.182 0.000 0.957 76 T CB 0.028 68.864 68.868 -0.053 0.000 0.942 76 T HN 0.096 nan 8.240 nan 0.000 0.439 77 F N 2.570 122.621 119.950 0.168 0.000 2.391 77 F HA 0.493 5.021 4.527 0.001 0.000 0.359 77 F C 0.258 176.150 175.800 0.152 0.000 1.122 77 F CA -0.991 57.106 58.000 0.162 0.000 1.120 77 F CB 0.877 39.940 39.000 0.104 0.000 1.142 77 F HN 0.158 nan 8.300 nan 0.000 0.483 78 V N 5.398 125.506 119.914 0.323 0.000 2.370 78 V HA 0.367 4.488 4.120 0.001 0.000 0.279 78 V C 0.087 176.282 176.094 0.169 0.000 1.029 78 V CA -0.785 61.667 62.300 0.252 0.000 0.870 78 V CB 1.342 33.372 31.823 0.345 0.000 0.984 78 V HN 0.552 nan 8.190 nan 0.000 0.451 79 L N 4.273 125.557 121.223 0.101 0.000 2.322 79 L HA 0.847 5.188 4.340 0.001 0.000 0.279 79 L C 0.634 177.508 176.870 0.006 0.000 1.036 79 L CA -0.262 54.592 54.840 0.023 0.000 0.807 79 L CB 1.664 43.719 42.059 -0.007 0.000 1.226 79 L HN 0.759 nan 8.230 nan 0.000 0.433 80 G N 1.687 110.467 108.800 -0.033 0.000 2.524 80 G HA2 0.599 4.560 3.960 0.001 0.000 0.310 80 G HA3 0.599 4.560 3.960 0.001 0.000 0.310 80 G C -1.596 173.272 174.900 -0.053 0.000 1.279 80 G CA -0.439 44.638 45.100 -0.038 0.000 0.974 80 G HN 0.516 nan 8.290 nan 0.000 0.484 81 K N 1.464 121.839 120.400 -0.042 0.000 2.535 81 K HA 0.374 4.695 4.320 0.001 0.000 0.250 81 K C -0.930 175.650 176.600 -0.034 0.000 0.948 81 K CA -0.604 55.659 56.287 -0.039 0.000 0.796 81 K CB 1.335 33.816 32.500 -0.032 0.000 1.216 81 K HN 0.454 nan 8.250 nan 0.000 0.432 82 D N 3.118 123.499 120.400 -0.032 0.000 2.689 82 D HA -0.179 4.461 4.640 0.001 0.000 0.237 82 D C 0.530 176.810 176.300 -0.032 0.000 1.148 82 D CA 1.914 55.898 54.000 -0.028 0.000 0.656 82 D CB -1.155 39.633 40.800 -0.021 0.000 1.050 82 D HN 1.100 nan 8.370 nan 0.000 0.426 83 G N 0.047 108.822 108.800 -0.042 0.000 2.143 83 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 83 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 83 G C 0.096 174.961 174.900 -0.059 0.000 0.991 83 G CA 0.930 45.999 45.100 -0.051 0.000 0.689 83 G HN 0.835 nan 8.290 nan 0.000 0.522 84 Q N -1.016 118.752 119.800 -0.053 0.000 2.482 84 Q HA 0.746 5.087 4.340 0.001 0.000 0.286 84 Q C -0.580 175.397 176.000 -0.039 0.000 1.007 84 Q CA -1.342 54.431 55.803 -0.050 0.000 0.801 84 Q CB 1.336 30.055 28.738 -0.032 0.000 1.455 84 Q HN 0.250 nan 8.270 nan 0.000 0.398 85 L N 2.681 123.888 121.223 -0.026 0.000 2.397 85 L HA 0.331 4.672 4.340 0.001 0.000 0.271 85 L C 0.891 177.769 176.870 0.012 0.000 1.148 85 L CA -0.158 54.687 54.840 0.007 0.000 0.825 85 L CB 0.545 42.635 42.059 0.051 0.000 1.117 85 L HN 0.829 nan 8.230 nan 0.000 0.456 86 I N -1.468 119.111 120.570 0.015 0.000 4.433 86 I HA 0.589 4.759 4.170 0.001 0.000 0.322 86 I C 0.680 176.809 176.117 0.019 0.000 1.284 86 I CA -0.003 61.303 61.300 0.011 0.000 1.269 86 I CB 0.913 38.912 38.000 -0.002 0.000 1.219 86 I HN 0.576 nan 8.210 nan 0.000 0.436 87 G N 1.020 109.840 108.800 0.032 0.000 2.441 87 G HA2 0.467 4.428 3.960 0.001 0.000 0.294 87 G HA3 0.467 4.428 3.960 0.001 0.000 0.294 87 G C -2.018 172.919 174.900 0.062 0.000 1.393 87 G CA -0.824 44.299 45.100 0.038 0.000 0.796 87 G HN 0.018 nan 8.290 nan 0.000 0.494 88 K N -0.423 120.015 120.400 0.063 0.000 2.375 88 K HA 0.659 4.980 4.320 0.001 0.000 0.249 88 K C -1.131 175.529 176.600 0.100 0.000 0.942 88 K CA -0.789 55.554 56.287 0.094 0.000 0.806 88 K CB 2.869 35.412 32.500 0.072 0.000 1.227 88 K HN 0.351 nan 8.250 nan 0.000 0.430 89 I N 3.366 124.035 120.570 0.165 0.000 2.389 89 I HA 0.374 4.545 4.170 0.001 0.000 0.288 89 I C -0.513 175.753 176.117 0.248 0.000 0.999 89 I CA -0.670 60.736 61.300 0.177 0.000 1.129 89 I CB 1.312 39.406 38.000 0.157 0.000 1.288 89 I HN 0.350 nan 8.210 nan 0.000 0.444 90 I N 5.533 126.197 120.570 0.156 0.000 2.377 90 I HA 0.733 4.903 4.170 0.001 0.000 0.293 90 I C 0.628 176.823 176.117 0.130 0.000 0.987 90 I CA -0.235 61.138 61.300 0.121 0.000 1.185 90 I CB 1.572 39.608 38.000 0.060 0.000 1.341 90 I HN 0.815 nan 8.210 nan 0.000 0.455 91 G N 4.141 113.021 108.800 0.133 0.000 2.663 91 G HA2 0.046 4.007 3.960 0.001 0.000 0.686 91 G HA3 0.046 4.007 3.960 0.001 0.000 0.686 91 G C -0.337 174.683 174.900 0.200 0.000 1.288 91 G CA -0.420 44.753 45.100 0.121 0.000 0.836 91 G HN 0.992 nan 8.290 nan 0.000 0.584 92 A N 0.598 123.495 122.820 0.128 0.000 3.048 92 A HA 0.517 4.838 4.320 0.001 0.000 0.264 92 A C 0.670 178.264 177.584 0.017 0.000 1.796 92 A CA 0.487 52.588 52.037 0.107 0.000 1.445 92 A CB -0.515 18.521 19.000 0.061 0.000 1.074 92 A HN 1.143 nan 8.150 nan 0.000 0.621 93 N N 1.996 120.703 118.700 0.011 0.000 2.776 93 N HA 0.307 5.048 4.740 0.001 0.000 0.245 93 N C -2.249 173.178 175.510 -0.139 0.000 1.121 93 N CA -2.160 50.856 53.050 -0.056 0.000 0.852 93 N CB 1.413 39.895 38.487 -0.008 0.000 1.142 93 N HN 0.078 nan 8.380 nan 0.000 0.514 94 P HA -0.055 nan 4.420 nan 0.000 0.218 94 P C 1.108 178.314 177.300 -0.157 0.000 1.149 94 P CA 1.192 64.123 63.100 -0.282 0.000 0.817 94 P CB 0.411 31.812 31.700 -0.498 0.000 0.785 95 T N -0.340 114.146 114.554 -0.113 0.000 2.701 95 T HA -0.070 4.281 4.350 0.001 0.000 0.263 95 T C 1.942 176.605 174.700 -0.061 0.000 1.040 95 T CA 1.688 63.751 62.100 -0.062 0.000 1.147 95 T CB -0.884 67.960 68.868 -0.041 0.000 0.865 95 T HN 0.041 nan 8.240 nan 0.000 0.426 96 A N 1.078 123.861 122.820 -0.063 0.000 1.969 96 A HA 0.016 4.337 4.320 0.001 0.000 0.218 96 A C 2.213 179.751 177.584 -0.077 0.000 1.169 96 A CA 1.146 53.153 52.037 -0.050 0.000 0.635 96 A CB -0.687 18.297 19.000 -0.026 0.000 0.810 96 A HN 0.408 nan 8.150 nan 0.000 0.445 97 L N 0.073 121.217 121.223 -0.131 0.000 2.027 97 L HA -0.098 4.243 4.340 0.001 0.000 0.206 97 L C 2.211 178.977 176.870 -0.174 0.000 1.074 97 L CA 2.694 57.412 54.840 -0.203 0.000 0.745 97 L CB -0.741 41.069 42.059 -0.416 0.000 0.898 97 L HN 0.575 nan 8.230 nan 0.000 0.433 98 E N -0.391 119.725 120.200 -0.140 0.000 2.077 98 E HA -0.313 4.037 4.350 0.001 0.000 0.193 98 E C 2.274 178.793 176.600 -0.135 0.000 0.989 98 E CA 1.502 57.824 56.400 -0.131 0.000 0.800 98 E CB -0.159 29.528 29.700 -0.022 0.000 0.746 98 E HN 0.528 nan 8.360 nan 0.000 0.452 99 K N -0.248 120.104 120.400 -0.081 0.000 2.032 99 K HA -0.149 4.172 4.320 0.001 0.000 0.209 99 K C 2.111 178.664 176.600 -0.079 0.000 1.048 99 K CA 1.673 57.924 56.287 -0.059 0.000 0.927 99 K CB -0.470 32.009 32.500 -0.035 0.000 0.712 99 K HN 0.218 nan 8.250 nan 0.000 0.441 100 G N 1.283 110.030 108.800 -0.087 0.000 2.418 100 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 100 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 100 G C 1.509 176.333 174.900 -0.128 0.000 1.158 100 G CA 1.107 46.157 45.100 -0.084 0.000 0.771 100 G HN 0.308 nan 8.290 nan 0.000 0.545 101 I N 0.281 120.728 120.570 -0.204 0.000 2.226 101 I HA -0.146 4.025 4.170 0.001 0.000 0.245 101 I C 2.765 178.705 176.117 -0.295 0.000 1.100 101 I CA 1.148 62.262 61.300 -0.310 0.000 1.374 101 I CB -0.123 37.581 38.000 -0.494 0.000 1.057 101 I HN 0.080 nan 8.210 nan 0.000 0.413 102 K N 0.397 120.644 120.400 -0.255 0.000 2.209 102 K HA -0.182 4.139 4.320 0.001 0.000 0.204 102 K C 1.270 177.847 176.600 -0.038 0.000 1.048 102 K CA 1.261 57.493 56.287 -0.092 0.000 0.940 102 K CB -0.141 32.350 32.500 -0.014 0.000 0.729 102 K HN 0.289 nan 8.250 nan 0.000 0.451 103 D N 0.582 120.948 120.400 -0.056 0.000 2.347 103 D HA 0.022 4.663 4.640 0.001 0.000 0.215 103 D C 0.870 177.149 176.300 -0.034 0.000 0.976 103 D CA 0.406 54.386 54.000 -0.034 0.000 0.884 103 D CB 0.083 40.864 40.800 -0.032 0.000 0.915 103 D HN 0.094 nan 8.370 nan 0.000 0.526 104 L N 0.000 121.191 121.223 -0.054 0.000 2.949 104 L HA 0.000 4.341 4.340 0.001 0.000 0.249 104 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 104 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502