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 2fnj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPE EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALRI EPFSSPPE 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 2.528 122.923 120.400 -0.009 0.000 2.210 2 D HA 0.528 5.247 4.640 0.132 0.000 0.249 2 D C -0.414 175.806 176.300 -0.132 0.000 1.062 2 D CA 0.089 54.007 54.000 -0.138 0.000 0.891 2 D CB 2.217 42.875 40.800 -0.236 0.000 1.186 2 D HN 0.216 nan 8.370 nan 0.000 0.432 3 V N -0.954 118.800 119.914 -0.266 0.000 2.680 3 V HA 0.653 4.852 4.120 0.132 0.000 0.309 3 V C -0.903 174.976 176.094 -0.358 0.000 1.052 3 V CA -0.913 61.317 62.300 -0.117 0.000 0.908 3 V CB 1.312 33.127 31.823 -0.013 0.000 1.001 3 V HN 0.224 nan 8.190 nan 0.000 0.431 4 F N 4.325 124.284 119.950 0.015 0.000 2.436 4 F HA 0.858 5.460 4.527 0.126 0.000 0.340 4 F C 0.021 175.801 175.800 -0.033 0.000 1.113 4 F CA -0.584 57.421 58.000 0.009 0.000 1.022 4 F CB 1.684 40.713 39.000 0.048 0.000 1.128 4 F HN 0.434 nan 8.300 nan 0.000 0.466 5 L N 2.745 123.981 121.223 0.021 0.000 2.277 5 L HA 0.698 5.117 4.340 0.132 0.000 0.254 5 L C -0.835 175.906 176.870 -0.214 0.000 1.044 5 L CA -1.035 53.738 54.840 -0.112 0.000 0.842 5 L CB 2.261 44.171 42.059 -0.248 0.000 1.422 5 L HN 0.460 nan 8.230 nan 0.000 0.422 6 M N 2.037 121.466 119.600 -0.285 0.000 2.151 6 M HA 0.494 5.054 4.480 0.132 0.000 0.290 6 M C -1.329 174.827 176.300 -0.240 0.000 0.965 6 M CA -0.220 54.827 55.300 -0.423 0.000 0.930 6 M CB 2.260 34.574 32.600 -0.477 0.000 1.560 6 M HN 0.373 nan 8.290 nan 0.000 0.438 7 I N 4.352 124.807 120.570 -0.192 0.000 2.304 7 I HA 0.390 4.639 4.170 0.132 0.000 0.291 7 I C -0.152 175.898 176.117 -0.111 0.000 1.018 7 I CA -0.393 60.823 61.300 -0.139 0.000 1.260 7 I CB 0.626 38.556 38.000 -0.117 0.000 1.390 7 I HN 0.593 nan 8.210 nan 0.000 0.475 8 R N 6.235 126.671 120.500 -0.107 0.000 2.599 8 R HA 0.743 5.162 4.340 0.132 0.000 0.295 8 R C -0.639 175.585 176.300 -0.125 0.000 0.963 8 R CA -0.982 55.060 56.100 -0.097 0.000 0.883 8 R CB 2.768 33.009 30.300 -0.098 0.000 1.171 8 R HN 0.547 nan 8.270 nan 0.000 0.450 9 R N 2.085 122.508 120.500 -0.129 0.000 2.522 9 R HA 0.256 4.675 4.340 0.132 0.000 0.283 9 R C -0.274 175.996 176.300 -0.050 0.000 1.074 9 R CA -0.264 55.719 56.100 -0.195 0.000 0.925 9 R CB 0.784 30.825 30.300 -0.432 0.000 1.205 9 R HN 0.986 nan 8.270 nan 0.000 0.436 10 H N 2.214 121.236 119.070 -0.079 0.000 1.452 10 H HA -0.295 4.334 4.556 0.122 0.000 0.090 10 H C -0.223 175.089 175.328 -0.026 0.000 0.670 10 H CA 1.721 57.744 56.048 -0.043 0.000 1.901 10 H CB -0.492 29.262 29.762 -0.012 0.000 2.257 10 H HN 0.557 nan 8.280 nan 0.000 0.961 11 K N 1.481 121.986 120.400 0.176 0.000 2.593 11 K HA 0.216 4.615 4.320 0.132 0.000 0.208 11 K C -0.795 175.884 176.600 0.131 0.000 1.051 11 K CA 0.116 56.478 56.287 0.125 0.000 1.111 11 K CB 1.122 33.688 32.500 0.110 0.000 0.849 11 K HN 0.193 nan 8.250 nan 0.000 0.479 12 T N 0.832 115.449 114.554 0.104 0.000 2.797 12 T HA 0.291 4.720 4.350 0.132 0.000 0.279 12 T C -0.359 174.390 174.700 0.081 0.000 0.991 12 T CA -0.233 61.922 62.100 0.091 0.000 0.979 12 T CB 1.856 70.758 68.868 0.056 0.000 0.943 12 T HN -0.124 nan 8.240 nan 0.000 0.444 13 T N 3.658 118.287 114.554 0.125 0.000 2.949 13 T HA 0.483 4.912 4.350 0.132 0.000 0.300 13 T C -0.289 174.485 174.700 0.125 0.000 0.988 13 T CA -0.471 61.697 62.100 0.113 0.000 0.993 13 T CB 0.515 69.528 68.868 0.242 0.000 0.984 13 T HN 0.434 nan 8.240 nan 0.000 0.442 14 I N 3.373 123.962 120.570 0.032 0.000 2.336 14 I HA 0.414 4.663 4.170 0.132 0.000 0.292 14 I C -0.688 175.437 176.117 0.013 0.000 0.991 14 I CA -0.702 60.641 61.300 0.071 0.000 1.227 14 I CB 0.933 38.948 38.000 0.024 0.000 1.366 14 I HN 0.500 nan 8.210 nan 0.000 0.466 15 F N 4.665 124.635 119.950 0.034 0.000 2.405 15 F HA 0.496 5.067 4.527 0.073 0.000 0.355 15 F C 0.600 176.421 175.800 0.035 0.000 1.121 15 F CA 0.040 58.066 58.000 0.044 0.000 1.112 15 F CB 1.526 40.557 39.000 0.051 0.000 1.126 15 F HN 0.348 nan 8.300 nan 0.000 0.481 16 T N 2.187 116.816 114.554 0.126 0.000 2.769 16 T HA 0.451 4.880 4.350 0.132 0.000 0.306 16 T C -1.948 172.742 174.700 -0.017 0.000 1.400 16 T CA -0.800 61.339 62.100 0.064 0.000 1.007 16 T CB 1.351 70.221 68.868 0.003 0.000 1.392 16 T HN 0.605 nan 8.240 nan 0.000 0.500 17 D N 0.385 120.718 120.400 -0.112 0.000 2.419 17 D HA 0.816 5.535 4.640 0.132 0.000 0.234 17 D C -0.800 175.342 176.300 -0.264 0.000 1.014 17 D CA -0.771 53.025 54.000 -0.340 0.000 0.919 17 D CB 1.904 42.285 40.800 -0.698 0.000 1.366 17 D HN 0.767 nan 8.370 nan 0.000 0.490 18 A N 0.427 123.070 122.820 -0.295 0.000 2.606 18 A HA 0.581 4.980 4.320 0.132 0.000 0.293 18 A C -1.053 176.428 177.584 -0.171 0.000 1.082 18 A CA -1.100 50.824 52.037 -0.189 0.000 0.685 18 A CB 1.418 20.327 19.000 -0.153 0.000 1.284 18 A HN 0.374 nan 8.150 nan 0.000 0.408 19 K N 0.978 121.315 120.400 -0.106 0.000 2.326 19 K HA 0.109 4.508 4.320 0.132 0.000 0.275 19 K C 0.934 177.510 176.600 -0.040 0.000 1.018 19 K CA -0.074 56.172 56.287 -0.069 0.000 0.962 19 K CB 1.171 33.648 32.500 -0.039 0.000 0.953 19 K HN 0.926 nan 8.250 nan 0.000 0.475 20 E N 1.335 121.526 120.200 -0.016 0.000 2.204 20 E HA -0.180 4.250 4.350 0.132 0.000 0.195 20 E C 1.036 177.652 176.600 0.027 0.000 0.990 20 E CA 1.388 57.801 56.400 0.022 0.000 0.821 20 E CB 0.294 30.015 29.700 0.035 0.000 0.750 20 E HN 0.604 nan 8.360 nan 0.000 0.477 21 S N -0.032 115.676 115.700 0.013 0.000 2.527 21 S HA -0.024 4.525 4.470 0.132 0.000 0.222 21 S C 1.054 175.664 174.600 0.017 0.000 0.985 21 S CA 0.147 58.356 58.200 0.016 0.000 0.921 21 S CB -0.130 63.077 63.200 0.012 0.000 0.772 21 S HN 0.229 nan 8.310 nan 0.000 0.529 22 S N 2.225 117.930 115.700 0.008 0.000 2.589 22 S HA 0.412 4.961 4.470 0.132 0.000 0.265 22 S C 0.360 174.976 174.600 0.027 0.000 1.342 22 S CA -0.141 58.065 58.200 0.010 0.000 1.005 22 S CB 0.338 63.530 63.200 -0.013 0.000 0.909 22 S HN 0.595 nan 8.310 nan 0.000 0.555 23 T N -1.475 113.104 114.554 0.043 0.000 2.927 23 T HA 0.433 4.862 4.350 0.132 0.000 0.281 23 T C 1.233 175.971 174.700 0.064 0.000 0.998 23 T CA -0.757 61.382 62.100 0.066 0.000 1.019 23 T CB 0.974 69.902 68.868 0.099 0.000 1.061 23 T HN 0.390 nan 8.240 nan 0.000 0.518 24 V N 0.740 120.701 119.914 0.078 0.000 2.332 24 V HA -0.087 4.112 4.120 0.132 0.000 0.248 24 V C 2.057 178.193 176.094 0.070 0.000 1.055 24 V CA 1.973 64.308 62.300 0.059 0.000 1.038 24 V CB -1.159 30.703 31.823 0.064 0.000 0.651 24 V HN 0.878 nan 8.190 nan 0.000 0.450 25 F N 1.094 121.037 119.950 -0.012 0.000 2.146 25 F HA -0.143 4.467 4.527 0.138 0.000 0.298 25 F C 2.372 178.169 175.800 -0.006 0.000 1.096 25 F CA 1.912 59.907 58.000 -0.007 0.000 1.275 25 F CB -0.183 38.814 39.000 -0.005 0.000 1.008 25 F HN 0.220 nan 8.300 nan 0.000 0.480 26 E N -0.143 120.086 120.200 0.048 0.000 2.153 26 E HA -0.226 4.203 4.350 0.132 0.000 0.194 26 E C 2.066 178.596 176.600 -0.118 0.000 0.988 26 E CA 1.173 57.550 56.400 -0.039 0.000 0.811 26 E CB -0.348 29.370 29.700 0.030 0.000 0.746 26 E HN 0.346 nan 8.360 nan 0.000 0.466 27 L N 1.563 122.726 121.223 -0.100 0.000 2.093 27 L HA -0.145 4.274 4.340 0.132 0.000 0.208 27 L C 1.821 178.609 176.870 -0.138 0.000 1.085 27 L CA 1.735 56.508 54.840 -0.112 0.000 0.755 27 L CB -0.089 41.906 42.059 -0.107 0.000 0.904 27 L HN -0.104 nan 8.230 nan 0.000 0.435 28 K N -1.100 119.186 120.400 -0.191 0.000 2.147 28 K HA -0.133 4.266 4.320 0.132 0.000 0.205 28 K C 2.106 178.567 176.600 -0.230 0.000 1.049 28 K CA 0.861 57.026 56.287 -0.202 0.000 0.936 28 K CB -0.115 32.220 32.500 -0.275 0.000 0.722 28 K HN 0.188 nan 8.250 nan 0.000 0.446 29 R N 0.688 120.996 120.500 -0.318 0.000 2.115 29 R HA -0.021 4.398 4.340 0.132 0.000 0.230 29 R C 2.141 178.367 176.300 -0.122 0.000 1.111 29 R CA 0.825 56.785 56.100 -0.234 0.000 0.976 29 R CB -0.389 29.775 30.300 -0.227 0.000 0.870 29 R HN 0.212 nan 8.270 nan 0.000 0.445 30 I N 0.357 120.863 120.570 -0.106 0.000 2.202 30 I HA -0.186 4.063 4.170 0.132 0.000 0.242 30 I C 2.374 178.466 176.117 -0.043 0.000 1.091 30 I CA 1.030 62.291 61.300 -0.065 0.000 1.368 30 I CB -1.031 36.929 38.000 -0.067 0.000 1.058 30 I HN -0.133 nan 8.210 nan 0.000 0.410 31 V N 0.916 120.805 119.914 -0.041 0.000 2.490 31 V HA -0.258 3.941 4.120 0.132 0.000 0.250 31 V C 2.542 178.652 176.094 0.026 0.000 1.061 31 V CA 1.838 64.142 62.300 0.007 0.000 1.064 31 V CB -0.726 31.113 31.823 0.027 0.000 0.670 31 V HN 0.480 nan 8.190 nan 0.000 0.461 32 E N 0.718 120.909 120.200 -0.015 0.000 2.077 32 E HA -0.176 4.253 4.350 0.132 0.000 0.193 32 E C 2.260 178.848 176.600 -0.021 0.000 0.989 32 E CA 1.395 57.780 56.400 -0.024 0.000 0.800 32 E CB -0.454 29.211 29.700 -0.059 0.000 0.746 32 E HN 0.558 nan 8.360 nan 0.000 0.452 33 G N 0.589 109.375 108.800 -0.023 0.000 2.471 33 G HA2 -0.150 3.890 3.960 0.132 0.000 0.219 33 G HA3 -0.150 3.890 3.960 0.132 0.000 0.219 33 G C 1.467 176.365 174.900 -0.003 0.000 1.125 33 G CA 0.665 45.756 45.100 -0.016 0.000 0.775 33 G HN 0.258 nan 8.290 nan 0.000 0.548 34 I N -0.527 120.048 120.570 0.008 0.000 2.512 34 I HA 0.148 4.397 4.170 0.132 0.000 0.247 34 I C 2.095 178.233 176.117 0.035 0.000 1.094 34 I CA 0.529 61.843 61.300 0.024 0.000 1.427 34 I CB 0.019 38.038 38.000 0.032 0.000 1.149 34 I HN 0.019 nan 8.210 nan 0.000 0.438 35 L N 0.579 121.835 121.223 0.055 0.000 2.607 35 L HA 0.151 4.570 4.340 0.132 0.000 0.228 35 L C 0.120 176.983 176.870 -0.011 0.000 1.123 35 L CA -0.006 54.876 54.840 0.071 0.000 0.890 35 L CB 0.052 42.240 42.059 0.215 0.000 1.103 35 L HN 0.167 nan 8.230 nan 0.000 0.468 36 K N 1.306 121.689 120.400 -0.029 0.000 3.150 36 K HA -0.136 4.263 4.320 0.132 0.000 0.267 36 K C -0.633 175.885 176.600 -0.137 0.000 1.028 36 K CA 0.666 56.912 56.287 -0.068 0.000 0.753 36 K CB -1.396 31.069 32.500 -0.059 0.000 1.288 36 K HN 0.253 nan 8.250 nan 0.000 0.473 37 R N -0.510 119.896 120.500 -0.157 0.000 2.575 37 R HA 0.407 4.826 4.340 0.132 0.000 0.293 37 R C -2.592 173.643 176.300 -0.109 0.000 0.983 37 R CA -2.408 53.542 56.100 -0.249 0.000 0.887 37 R CB 1.495 31.420 30.300 -0.626 0.000 1.184 37 R HN -0.145 nan 8.270 nan 0.000 0.445 38 P HA 0.133 nan 4.420 nan 0.000 0.269 38 P C -1.804 175.504 177.300 0.013 0.000 1.215 38 P CA -1.117 61.965 63.100 -0.030 0.000 0.780 38 P CB 0.508 32.199 31.700 -0.015 0.000 0.898 39 P HA -0.239 nan 4.420 nan 0.000 0.216 39 P C 1.380 178.773 177.300 0.155 0.000 1.150 39 P CA 1.544 64.647 63.100 0.005 0.000 0.843 39 P CB -0.297 31.301 31.700 -0.171 0.000 0.787 40 E N 0.424 120.728 120.200 0.174 0.000 2.265 40 E HA -0.199 4.230 4.350 0.132 0.000 0.196 40 E C 0.895 177.660 176.600 0.275 0.000 0.996 40 E CA 1.241 57.771 56.400 0.216 0.000 0.832 40 E CB -0.839 28.953 29.700 0.154 0.000 0.756 40 E HN 0.415 nan 8.360 nan 0.000 0.491 41 E N 0.684 120.986 120.200 0.171 0.000 2.444 41 E HA 0.118 4.547 4.350 0.132 0.000 0.191 41 E C -0.027 176.763 176.600 0.317 0.000 1.041 41 E CA -0.069 56.363 56.400 0.053 0.000 0.883 41 E CB 0.370 30.009 29.700 -0.101 0.000 1.024 41 E HN 0.337 nan 8.360 nan 0.000 0.470 42 Q N 0.520 120.624 119.800 0.508 0.000 2.377 42 Q HA 0.537 4.957 4.340 0.132 0.000 0.271 42 Q C -0.582 175.639 176.000 0.367 0.000 1.077 42 Q CA -0.630 55.484 55.803 0.518 0.000 0.820 42 Q CB 2.601 31.511 28.738 0.286 0.000 1.347 42 Q HN -0.068 nan 8.270 nan 0.000 0.444 43 R N 1.457 122.086 120.500 0.215 0.000 2.574 43 R HA 0.562 4.981 4.340 0.132 0.000 0.288 43 R C -1.352 174.899 176.300 -0.082 0.000 1.004 43 R CA -0.470 55.552 56.100 -0.130 0.000 0.895 43 R CB 1.542 31.658 30.300 -0.306 0.000 1.191 43 R HN 0.471 nan 8.270 nan 0.000 0.444 44 L N 3.547 124.630 121.223 -0.232 0.000 2.346 44 L HA 0.618 5.037 4.340 0.132 0.000 0.274 44 L C -1.176 175.557 176.870 -0.229 0.000 1.007 44 L CA -0.951 53.834 54.840 -0.091 0.000 0.818 44 L CB 1.328 43.357 42.059 -0.050 0.000 1.284 44 L HN 0.518 nan 8.230 nan 0.000 0.424 45 Y N 0.606 120.910 120.300 0.008 0.000 2.576 45 Y HA 0.446 5.074 4.550 0.130 0.000 0.346 45 Y C -0.290 175.673 175.900 0.106 0.000 1.018 45 Y CA -1.173 56.947 58.100 0.033 0.000 1.050 45 Y CB 1.900 40.359 38.460 -0.001 0.000 1.280 45 Y HN 0.337 nan 8.280 nan 0.000 0.474 46 K N 2.311 122.871 120.400 0.267 0.000 2.527 46 K HA 0.303 4.703 4.320 0.132 0.000 0.240 46 K C -1.019 175.651 176.600 0.117 0.000 0.989 46 K CA -0.150 56.265 56.287 0.213 0.000 0.985 46 K CB 0.225 32.729 32.500 0.006 0.000 1.221 46 K HN 0.849 nan 8.250 nan 0.000 0.458 47 D N 2.419 122.881 120.400 0.103 0.000 4.089 47 D HA -0.238 4.482 4.640 0.132 0.000 0.141 47 D C 0.024 176.350 176.300 0.044 0.000 0.858 47 D CA 1.581 55.605 54.000 0.040 0.000 1.094 47 D CB -0.491 40.317 40.800 0.014 0.000 0.550 47 D HN 0.705 nan 8.370 nan 0.000 0.562 48 D N 0.365 120.790 120.400 0.042 0.000 2.349 48 D HA 0.082 4.802 4.640 0.132 0.000 0.214 48 D C 0.328 176.735 176.300 0.179 0.000 1.063 48 D CA 0.263 54.297 54.000 0.057 0.000 0.847 48 D CB 0.236 41.043 40.800 0.012 0.000 0.933 48 D HN 0.057 nan 8.370 nan 0.000 0.513 49 Q N 1.399 121.292 119.800 0.155 0.000 2.307 49 Q HA 0.256 4.676 4.340 0.132 0.000 0.259 49 Q C -0.856 175.210 176.000 0.109 0.000 0.998 49 Q CA -0.585 55.286 55.803 0.112 0.000 0.923 49 Q CB 0.692 29.449 28.738 0.032 0.000 1.196 49 Q HN 0.107 nan 8.270 nan 0.000 0.416 50 L N 5.079 126.295 121.223 -0.012 0.000 2.453 50 L HA 0.288 4.707 4.340 0.132 0.000 0.272 50 L C -1.163 175.577 176.870 -0.217 0.000 1.182 50 L CA 0.408 55.028 54.840 -0.367 0.000 0.858 50 L CB 0.336 42.175 42.059 -0.367 0.000 1.120 50 L HN 0.733 nan 8.230 nan 0.000 0.474 51 L N 4.489 125.570 121.223 -0.237 0.000 2.312 51 L HA 0.382 4.801 4.340 0.132 0.000 0.281 51 L C -0.325 176.488 176.870 -0.094 0.000 1.070 51 L CA -0.785 53.997 54.840 -0.097 0.000 0.805 51 L CB 0.970 43.020 42.059 -0.015 0.000 1.174 51 L HN 0.566 nan 8.230 nan 0.000 0.434 52 D N 1.862 122.233 120.400 -0.048 0.000 2.256 52 D HA 0.038 4.757 4.640 0.132 0.000 0.250 52 D C 0.522 176.827 176.300 0.009 0.000 1.093 52 D CA -0.334 53.647 54.000 -0.033 0.000 0.882 52 D CB 1.737 42.520 40.800 -0.029 0.000 1.185 52 D HN 0.459 nan 8.370 nan 0.000 0.437 53 D N 2.245 122.665 120.400 0.033 0.000 2.158 53 D HA -0.140 4.579 4.640 0.132 0.000 0.197 53 D C 1.883 178.232 176.300 0.082 0.000 0.995 53 D CA 1.110 55.175 54.000 0.109 0.000 0.846 53 D CB 0.039 40.923 40.800 0.140 0.000 0.941 53 D HN 0.606 nan 8.370 nan 0.000 0.456 54 G N 0.305 109.115 108.800 0.016 0.000 2.650 54 G HA2 -0.111 3.928 3.960 0.132 0.000 0.214 54 G HA3 -0.111 3.928 3.960 0.132 0.000 0.214 54 G C 0.836 175.747 174.900 0.018 0.000 1.136 54 G CA 0.073 45.174 45.100 0.003 0.000 0.789 54 G HN 0.056 nan 8.290 nan 0.000 0.536 55 K N 1.465 121.880 120.400 0.025 0.000 2.202 55 K HA 0.267 4.666 4.320 0.132 0.000 0.264 55 K C 0.726 177.353 176.600 0.045 0.000 1.010 55 K CA -0.161 56.142 56.287 0.027 0.000 0.940 55 K CB 0.860 33.373 32.500 0.022 0.000 0.983 55 K HN 0.217 nan 8.250 nan 0.000 0.475 56 T N -1.600 112.979 114.554 0.042 0.000 2.849 56 T HA 0.259 4.688 4.350 0.132 0.000 0.284 56 T C 1.787 176.535 174.700 0.081 0.000 1.004 56 T CA -0.736 61.395 62.100 0.051 0.000 1.021 56 T CB 0.520 69.412 68.868 0.039 0.000 1.013 56 T HN 0.409 nan 8.240 nan 0.000 0.527 57 L N 1.311 122.593 121.223 0.100 0.000 2.083 57 L HA 0.039 4.458 4.340 0.132 0.000 0.209 57 L C 3.024 180.015 176.870 0.202 0.000 1.083 57 L CA 1.610 56.571 54.840 0.202 0.000 0.752 57 L CB -1.251 40.895 42.059 0.145 0.000 0.899 57 L HN 1.013 nan 8.230 nan 0.000 0.433 58 G N -0.097 108.769 108.800 0.111 0.000 2.446 58 G HA2 -0.266 3.773 3.960 0.132 0.000 0.217 58 G HA3 -0.266 3.773 3.960 0.132 0.000 0.217 58 G C 1.396 176.314 174.900 0.031 0.000 1.168 58 G CA 0.661 45.804 45.100 0.070 0.000 0.771 58 G HN 0.428 nan 8.290 nan 0.000 0.551 59 E N -0.647 119.570 120.200 0.028 0.000 2.204 59 E HA -0.103 4.326 4.350 0.132 0.000 0.195 59 E C 2.363 178.951 176.600 -0.021 0.000 0.990 59 E CA 0.764 57.166 56.400 0.003 0.000 0.821 59 E CB -0.166 29.539 29.700 0.009 0.000 0.750 59 E HN 0.456 nan 8.360 nan 0.000 0.477 60 C N -0.514 118.783 119.300 -0.006 0.000 2.514 60 C HA 0.175 4.715 4.460 0.132 0.000 0.271 60 C C 1.741 176.553 174.990 -0.296 0.000 1.399 60 C CA 0.579 59.552 59.018 -0.076 0.000 1.765 60 C CB -0.559 27.230 27.740 0.081 0.000 1.893 60 C HN 0.708 nan 8.230 nan 0.000 0.531 61 G N -0.669 107.974 108.800 -0.261 0.000 2.175 61 G HA2 -0.172 3.867 3.960 0.132 0.000 0.182 61 G HA3 -0.172 3.867 3.960 0.132 0.000 0.182 61 G C -0.187 174.477 174.900 -0.393 0.000 1.003 61 G CA -0.567 44.331 45.100 -0.337 0.000 0.666 61 G HN 0.352 nan 8.290 nan 0.000 0.506 62 F N 3.166 123.118 119.950 0.004 0.000 2.384 62 F HA 0.528 5.137 4.527 0.138 0.000 0.359 62 F C 1.165 176.971 175.800 0.011 0.000 1.143 62 F CA -0.095 57.910 58.000 0.007 0.000 1.216 62 F CB 0.746 39.745 39.000 -0.002 0.000 1.512 62 F HN 0.181 nan 8.300 nan 0.000 0.573 63 T N -2.344 112.295 114.554 0.141 0.000 2.943 63 T HA 0.257 4.686 4.350 0.132 0.000 0.284 63 T C 1.256 176.028 174.700 0.120 0.000 1.015 63 T CA -0.729 61.432 62.100 0.102 0.000 1.042 63 T CB 1.682 70.584 68.868 0.057 0.000 1.055 63 T HN 0.277 nan 8.240 nan 0.000 0.500 64 S N 0.998 116.761 115.700 0.106 0.000 2.440 64 S HA -0.137 4.412 4.470 0.132 0.000 0.238 64 S C 1.875 176.549 174.600 0.124 0.000 1.010 64 S CA 1.212 59.490 58.200 0.132 0.000 0.972 64 S CB -0.383 62.885 63.200 0.113 0.000 0.774 64 S HN 0.742 nan 8.310 nan 0.000 0.501 65 Q N 0.429 120.282 119.800 0.090 0.000 2.331 65 Q HA 0.046 4.465 4.340 0.132 0.000 0.203 65 Q C 2.051 178.095 176.000 0.073 0.000 0.944 65 Q CA 1.293 57.138 55.803 0.070 0.000 0.892 65 Q CB -0.321 28.445 28.738 0.048 0.000 0.983 65 Q HN 0.702 nan 8.270 nan 0.000 0.482 66 T N -3.936 110.671 114.554 0.088 0.000 3.085 66 T HA 0.636 5.065 4.350 0.132 0.000 0.264 66 T C 0.465 175.247 174.700 0.136 0.000 1.019 66 T CA 0.085 62.239 62.100 0.090 0.000 0.910 66 T CB 0.545 69.450 68.868 0.063 0.000 1.059 66 T HN 0.053 nan 8.240 nan 0.000 0.542 67 A N 1.580 124.501 122.820 0.167 0.000 3.266 67 A HA 0.611 5.010 4.320 0.132 0.000 0.310 67 A C -0.015 177.734 177.584 0.275 0.000 1.066 67 A CA -0.954 51.210 52.037 0.213 0.000 0.839 67 A CB 0.431 19.570 19.000 0.232 0.000 1.192 67 A HN 0.396 nan 8.150 nan 0.000 0.496 68 R N 0.979 121.585 120.500 0.177 0.000 2.528 68 R HA 0.409 4.828 4.340 0.132 0.000 0.271 68 R C -1.879 174.379 176.300 -0.070 0.000 1.056 68 R CA -1.881 54.263 56.100 0.075 0.000 1.117 68 R CB 0.597 30.903 30.300 0.010 0.000 1.085 68 R HN 0.136 nan 8.270 nan 0.000 0.530 69 P HA -0.248 nan 4.420 nan 0.000 0.216 69 P C 0.887 178.092 177.300 -0.159 0.000 1.153 69 P CA 1.309 64.049 63.100 -0.601 0.000 0.858 69 P CB 0.174 31.368 31.700 -0.842 0.000 0.789 70 Q N -0.689 119.039 119.800 -0.120 0.000 2.472 70 Q HA 0.087 4.506 4.340 0.132 0.000 0.208 70 Q C 0.373 176.389 176.000 0.026 0.000 0.958 70 Q CA 1.063 56.845 55.803 -0.035 0.000 0.932 70 Q CB -0.065 28.647 28.738 -0.044 0.000 1.007 70 Q HN 0.119 nan 8.270 nan 0.000 0.508 71 A N 2.229 125.076 122.820 0.044 0.000 3.399 71 A HA 0.380 4.780 4.320 0.132 0.000 0.262 71 A C -2.683 174.962 177.584 0.102 0.000 1.145 71 A CA -1.086 50.998 52.037 0.078 0.000 0.916 71 A CB 0.557 19.592 19.000 0.058 0.000 1.360 71 A HN 0.094 nan 8.150 nan 0.000 0.628 72 P HA 0.310 nan 4.420 nan 0.000 0.267 72 P C 0.283 177.638 177.300 0.091 0.000 1.200 72 P CA 0.400 63.578 63.100 0.131 0.000 0.772 72 P CB 1.028 32.791 31.700 0.106 0.000 0.855 73 A N 2.875 125.762 122.820 0.111 0.000 2.322 73 A HA 0.456 4.855 4.320 0.132 0.000 0.269 73 A C 0.307 177.930 177.584 0.065 0.000 1.094 73 A CA -0.117 52.013 52.037 0.154 0.000 0.807 73 A CB -0.185 19.019 19.000 0.340 0.000 1.047 73 A HN 0.514 nan 8.150 nan 0.000 0.487 74 T N 1.367 115.987 114.554 0.111 0.000 2.795 74 T HA 0.495 4.924 4.350 0.132 0.000 0.282 74 T C -0.484 174.261 174.700 0.074 0.000 0.980 74 T CA -0.196 61.922 62.100 0.029 0.000 1.012 74 T CB 0.977 69.851 68.868 0.011 0.000 0.936 74 T HN 0.406 nan 8.240 nan 0.000 0.457 75 V N 3.129 123.011 119.914 -0.053 0.000 2.378 75 V HA 0.604 4.804 4.120 0.132 0.000 0.288 75 V C 0.855 176.946 176.094 -0.006 0.000 1.016 75 V CA -0.910 61.374 62.300 -0.026 0.000 0.840 75 V CB 1.540 33.241 31.823 -0.204 0.000 0.994 75 V HN 1.028 nan 8.190 nan 0.000 0.431 76 G N 3.701 112.545 108.800 0.073 0.000 2.503 76 G HA2 0.542 4.581 3.960 0.132 0.000 0.257 76 G HA3 0.542 4.581 3.960 0.132 0.000 0.257 76 G C -1.098 173.857 174.900 0.093 0.000 1.214 76 G CA -0.174 44.949 45.100 0.039 0.000 0.839 76 G HN 0.621 nan 8.290 nan 0.000 0.559 77 L N 1.071 122.281 121.223 -0.022 0.000 2.431 77 L HA 0.846 5.265 4.340 0.132 0.000 0.266 77 L C -0.365 176.412 176.870 -0.155 0.000 0.978 77 L CA -0.734 54.062 54.840 -0.074 0.000 0.822 77 L CB 2.075 43.991 42.059 -0.238 0.000 1.310 77 L HN 0.859 nan 8.230 nan 0.000 0.409 78 A N 3.565 126.370 122.820 -0.026 0.000 2.398 78 A HA 0.810 5.210 4.320 0.132 0.000 0.301 78 A C -1.524 176.163 177.584 0.172 0.000 1.041 78 A CA -0.357 51.700 52.037 0.033 0.000 0.711 78 A CB 0.753 19.918 19.000 0.275 0.000 1.240 78 A HN 0.481 nan 8.150 nan 0.000 0.420 79 F N 1.064 121.083 119.950 0.114 0.000 2.403 79 F HA 0.655 5.257 4.527 0.124 0.000 0.326 79 F C 0.925 176.596 175.800 -0.215 0.000 1.081 79 F CA -0.758 57.242 58.000 -0.001 0.000 1.041 79 F CB 1.259 40.213 39.000 -0.075 0.000 1.234 79 F HN 0.560 nan 8.300 nan 0.000 0.503 80 R N 1.540 121.827 120.500 -0.355 0.000 2.437 80 R HA 0.725 5.144 4.340 0.132 0.000 0.310 80 R C -1.642 174.448 176.300 -0.349 0.000 0.955 80 R CA -0.576 55.065 56.100 -0.766 0.000 0.851 80 R CB 1.371 30.595 30.300 -1.794 0.000 1.161 80 R HN 0.719 nan 8.270 nan 0.000 0.446 81 A N 4.805 127.499 122.820 -0.210 0.000 2.394 81 A HA 0.342 4.741 4.320 0.132 0.000 0.333 81 A C -0.828 176.695 177.584 -0.102 0.000 1.397 81 A CA -0.346 51.615 52.037 -0.125 0.000 0.884 81 A CB 0.328 19.293 19.000 -0.058 0.000 1.147 81 A HN 0.888 nan 8.150 nan 0.000 0.505 82 D N 2.739 123.076 120.400 -0.106 0.000 3.830 82 D HA -0.113 4.607 4.640 0.132 0.000 0.247 82 D C -0.698 175.569 176.300 -0.055 0.000 1.073 82 D CA 1.143 55.103 54.000 -0.066 0.000 1.116 82 D CB -0.701 40.075 40.800 -0.040 0.000 0.909 82 D HN 0.821 nan 8.370 nan 0.000 0.418 83 D N 0.021 120.385 120.400 -0.059 0.000 2.730 83 D HA -0.226 4.493 4.640 0.132 0.000 0.227 83 D C 0.080 176.391 176.300 0.018 0.000 1.196 83 D CA 1.842 55.836 54.000 -0.011 0.000 0.620 83 D CB -0.735 40.076 40.800 0.018 0.000 1.012 83 D HN 0.423 nan 8.370 nan 0.000 0.411 84 T N 0.091 114.628 114.554 -0.029 0.000 3.842 84 T HA 0.339 4.768 4.350 0.132 0.000 0.336 84 T C -0.749 173.955 174.700 0.007 0.000 0.900 84 T CA -0.630 61.498 62.100 0.046 0.000 1.022 84 T CB 0.006 68.896 68.868 0.036 0.000 1.068 84 T HN -0.033 nan 8.240 nan 0.000 0.464 85 F N 4.245 124.237 119.950 0.070 0.000 2.456 85 F HA 0.331 4.935 4.527 0.128 0.000 0.358 85 F C 1.362 177.215 175.800 0.088 0.000 1.095 85 F CA -0.484 57.571 58.000 0.091 0.000 1.216 85 F CB 0.860 39.922 39.000 0.103 0.000 1.125 85 F HN 0.585 nan 8.300 nan 0.000 0.549 86 E N 2.330 122.673 120.200 0.238 0.000 2.408 86 E HA 0.481 4.910 4.350 0.132 0.000 0.259 86 E C -0.414 176.302 176.600 0.195 0.000 1.110 86 E CA -0.887 55.622 56.400 0.182 0.000 0.929 86 E CB 0.634 30.438 29.700 0.174 0.000 0.971 86 E HN 0.603 nan 8.360 nan 0.000 0.438 87 A N 1.833 124.728 122.820 0.125 0.000 2.366 87 A HA 0.218 4.618 4.320 0.132 0.000 0.249 87 A C -0.191 177.409 177.584 0.026 0.000 1.084 87 A CA -0.656 51.423 52.037 0.071 0.000 0.794 87 A CB 0.283 19.303 19.000 0.034 0.000 1.034 87 A HN 0.587 nan 8.150 nan 0.000 0.491 88 L N 1.198 122.358 121.223 -0.105 0.000 2.418 88 L HA 0.414 4.833 4.340 0.132 0.000 0.274 88 L C 0.477 177.273 176.870 -0.123 0.000 1.135 88 L CA 0.773 55.478 54.840 -0.225 0.000 0.870 88 L CB -0.058 41.609 42.059 -0.654 0.000 1.154 88 L HN 0.688 nan 8.230 nan 0.000 0.462 89 R N 6.013 126.499 120.500 -0.024 0.000 2.483 89 R HA 0.597 5.016 4.340 0.132 0.000 0.303 89 R C -1.676 174.657 176.300 0.055 0.000 0.987 89 R CA -0.516 55.597 56.100 0.023 0.000 0.881 89 R CB 0.835 31.173 30.300 0.064 0.000 1.177 89 R HN 0.774 nan 8.270 nan 0.000 0.451 90 I N 3.832 124.379 120.570 -0.037 0.000 2.410 90 I HA 0.262 4.511 4.170 0.132 0.000 0.286 90 I C -0.144 175.919 176.117 -0.090 0.000 1.009 90 I CA -0.963 60.299 61.300 -0.063 0.000 1.111 90 I CB 1.892 39.819 38.000 -0.122 0.000 1.262 90 I HN 0.424 nan 8.210 nan 0.000 0.443 91 E N 7.722 127.879 120.200 -0.073 0.000 2.338 91 E HA 0.277 4.706 4.350 0.132 0.000 0.272 91 E C -2.133 174.367 176.600 -0.167 0.000 1.029 91 E CA -1.592 54.757 56.400 -0.084 0.000 0.872 91 E CB 0.514 30.193 29.700 -0.034 0.000 1.015 91 E HN 0.340 nan 8.360 nan 0.000 0.417 92 P HA 0.191 nan 4.420 nan 0.000 0.276 92 P C -0.418 176.820 177.300 -0.103 0.000 1.252 92 P CA -0.339 62.635 63.100 -0.210 0.000 0.802 92 P CB 0.480 32.120 31.700 -0.100 0.000 1.035 93 F N -0.162 119.799 119.950 0.018 0.000 2.403 93 F HA 0.156 4.731 4.527 0.080 0.000 0.320 93 F C 1.871 177.682 175.800 0.018 0.000 1.176 93 F CA -0.398 57.617 58.000 0.025 0.000 1.206 93 F CB -0.317 38.703 39.000 0.034 0.000 1.235 93 F HN 0.307 nan 8.300 nan 0.000 0.565 94 S N 0.094 115.934 115.700 0.234 0.000 2.612 94 S HA 0.453 5.002 4.470 0.132 0.000 0.253 94 S C -0.258 174.409 174.600 0.111 0.000 1.346 94 S CA -0.486 57.788 58.200 0.123 0.000 0.976 94 S CB 0.318 63.567 63.200 0.082 0.000 0.949 94 S HN 0.663 nan 8.310 nan 0.000 0.584 95 S N -0.148 115.594 115.700 0.070 0.000 2.568 95 S HA 0.707 5.256 4.470 0.132 0.000 0.293 95 S C -2.763 171.860 174.600 0.039 0.000 1.089 95 S CA -1.334 56.900 58.200 0.057 0.000 0.945 95 S CB 0.420 63.647 63.200 0.046 0.000 1.077 95 S HN 0.825 nan 8.310 nan 0.000 0.485 96 P HA 0.232 nan 4.420 nan 0.000 0.269 96 P C -1.591 175.720 177.300 0.018 0.000 1.217 96 P CA -0.898 62.215 63.100 0.022 0.000 0.783 96 P CB -0.367 31.346 31.700 0.021 0.000 0.898 97 P HA -0.131 nan 4.420 nan 0.000 0.226 97 P C 0.089 177.394 177.300 0.010 0.000 1.146 97 P CA 1.033 64.140 63.100 0.010 0.000 0.773 97 P CB 0.185 31.889 31.700 0.007 0.000 0.772 98 E N 0.000 120.206 120.200 0.011 0.000 2.725 98 E HA 0.000 4.429 4.350 0.132 0.000 0.291 98 E CA 0.000 56.406 56.400 0.010 0.000 0.976 98 E CB 0.000 29.705 29.700 0.009 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440