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 2zm6_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 2.126 122.697 120.570 0.002 0.000 2.406 4 I HA 0.115 4.285 4.170 -0.000 0.000 0.293 4 I C 0.538 176.656 176.117 0.002 0.000 1.101 4 I CA -0.128 61.173 61.300 0.002 0.000 1.334 4 I CB 0.216 38.217 38.000 0.001 0.000 1.421 4 I HN 0.164 nan 8.210 nan 0.000 0.513 5 R N 7.884 128.386 120.500 0.003 0.000 2.216 5 R HA 0.461 4.801 4.340 -0.000 0.000 0.332 5 R C -0.802 175.500 176.300 0.003 0.000 1.056 5 R CA -0.358 55.745 56.100 0.004 0.000 0.901 5 R CB 0.502 30.804 30.300 0.004 0.000 1.039 5 R HN 0.589 nan 8.270 nan 0.000 0.456 6 I N 4.792 125.365 120.570 0.005 0.000 2.390 6 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 6 I C -0.081 176.040 176.117 0.007 0.000 1.016 6 I CA -0.646 60.656 61.300 0.004 0.000 1.151 6 I CB 1.595 39.598 38.000 0.004 0.000 1.293 6 I HN 0.370 nan 8.210 nan 0.000 0.458 7 K N 6.587 126.991 120.400 0.007 0.000 2.156 7 K HA 0.673 4.993 4.320 -0.000 0.000 0.271 7 K C -1.157 175.449 176.600 0.010 0.000 0.995 7 K CA -0.619 55.674 56.287 0.011 0.000 0.890 7 K CB 1.547 34.053 32.500 0.010 0.000 1.073 7 K HN 0.553 nan 8.250 nan 0.000 0.454 8 L N 5.832 127.066 121.223 0.018 0.000 2.377 8 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 8 L C -0.522 176.369 176.870 0.034 0.000 0.991 8 L CA -0.695 54.156 54.840 0.019 0.000 0.851 8 L CB 1.267 43.338 42.059 0.020 0.000 1.218 8 L HN 0.554 nan 8.230 nan 0.000 0.420 9 R N 2.227 122.740 120.500 0.021 0.000 2.393 9 R HA 0.908 5.248 4.340 -0.000 0.000 0.310 9 R C -0.301 176.007 176.300 0.014 0.000 0.968 9 R CA -0.645 55.477 56.100 0.036 0.000 0.867 9 R CB 2.132 32.441 30.300 0.014 0.000 1.124 9 R HN 0.545 nan 8.270 nan 0.000 0.450 10 G N 0.958 109.813 108.800 0.091 0.000 2.782 10 G HA2 0.425 4.385 3.960 -0.000 0.000 0.304 10 G HA3 0.425 4.385 3.960 -0.000 0.000 0.304 10 G C -0.756 174.370 174.900 0.375 0.000 1.315 10 G CA -0.781 44.362 45.100 0.072 0.000 0.791 10 G HN 0.530 nan 8.290 nan 0.000 0.519 11 F N -1.032 118.987 119.950 0.116 0.000 2.667 11 F HA 0.261 4.788 4.527 -0.000 0.000 0.288 11 F C 0.493 176.383 175.800 0.150 0.000 1.086 11 F CA -0.174 57.919 58.000 0.155 0.000 1.297 11 F CB 1.269 40.322 39.000 0.087 0.000 1.059 11 F HN 0.286 nan 8.300 nan 0.000 0.624 12 D N 0.012 120.540 120.400 0.213 0.000 2.256 12 D HA 0.062 4.702 4.640 -0.000 0.000 0.240 12 D C 0.987 177.190 176.300 -0.161 0.000 1.062 12 D CA -0.300 53.708 54.000 0.013 0.000 0.832 12 D CB 0.707 41.498 40.800 -0.016 0.000 1.135 12 D HN 0.227 nan 8.370 nan 0.000 0.484 13 H N 3.137 121.995 119.070 -0.354 0.000 2.524 13 H HA 0.070 4.626 4.556 -0.000 0.000 0.282 13 H C 0.529 175.750 175.328 -0.178 0.000 1.016 13 H CA 0.657 56.442 56.048 -0.438 0.000 1.270 13 H CB 0.448 29.886 29.762 -0.540 0.000 1.394 13 H HN 0.323 nan 8.280 nan 0.000 0.568 14 K N 0.215 120.338 120.400 -0.462 0.000 2.137 14 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 14 K C 2.336 178.857 176.600 -0.131 0.000 1.052 14 K CA 0.958 57.084 56.287 -0.269 0.000 0.961 14 K CB 0.115 32.440 32.500 -0.291 0.000 0.741 14 K HN 0.114 nan 8.250 nan 0.000 0.452 15 T N 1.612 116.094 114.554 -0.121 0.000 2.720 15 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 15 T C 1.741 176.416 174.700 -0.041 0.000 1.037 15 T CA 1.038 63.101 62.100 -0.062 0.000 1.144 15 T CB -0.048 68.796 68.868 -0.039 0.000 0.864 15 T HN 0.066 nan 8.240 nan 0.000 0.444 16 L N 0.290 121.489 121.223 -0.040 0.000 2.044 16 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 16 L C 2.656 179.522 176.870 -0.007 0.000 1.075 16 L CA 1.272 56.105 54.840 -0.013 0.000 0.747 16 L CB -0.705 41.356 42.059 0.005 0.000 0.903 16 L HN 0.215 nan 8.230 nan 0.000 0.435 17 D N 0.543 120.938 120.400 -0.008 0.000 2.126 17 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 17 D C 2.105 178.404 176.300 -0.001 0.000 1.001 17 D CA 1.881 55.885 54.000 0.007 0.000 0.841 17 D CB 0.079 40.889 40.800 0.017 0.000 0.949 17 D HN 0.326 nan 8.370 nan 0.000 0.446 18 A N 0.428 123.240 122.820 -0.013 0.000 1.835 18 A HA -0.188 4.131 4.320 -0.000 0.000 0.215 18 A C 2.337 179.916 177.584 -0.009 0.000 1.199 18 A CA 2.640 54.670 52.037 -0.012 0.000 0.615 18 A CB -1.133 17.855 19.000 -0.020 0.000 0.838 18 A HN 0.267 nan 8.150 nan 0.000 0.444 19 S N -0.170 115.524 115.700 -0.011 0.000 2.389 19 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 19 S C 2.099 176.698 174.600 -0.003 0.000 1.052 19 S CA 2.198 60.393 58.200 -0.008 0.000 1.053 19 S CB -0.566 62.628 63.200 -0.009 0.000 0.886 19 S HN 0.965 nan 8.310 nan 0.000 0.456 20 A N 0.448 123.268 122.820 0.001 0.000 1.897 20 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 20 A C 2.190 179.776 177.584 0.005 0.000 1.181 20 A CA 1.637 53.677 52.037 0.006 0.000 0.620 20 A CB -0.909 18.098 19.000 0.012 0.000 0.821 20 A HN 0.753 nan 8.150 nan 0.000 0.443 21 Q N -0.034 119.768 119.800 0.003 0.000 2.079 21 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 21 Q C 1.802 177.803 176.000 0.001 0.000 0.974 21 Q CA 1.710 57.514 55.803 0.003 0.000 0.840 21 Q CB -0.140 28.599 28.738 0.002 0.000 0.898 21 Q HN 0.647 nan 8.270 nan 0.000 0.430 22 K N -0.228 120.171 120.400 -0.001 0.000 2.281 22 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 22 K C 1.641 178.240 176.600 -0.001 0.000 1.046 22 K CA 0.918 57.203 56.287 -0.002 0.000 0.938 22 K CB 0.052 32.549 32.500 -0.004 0.000 0.737 22 K HN 0.223 nan 8.250 nan 0.000 0.458 23 I N -0.306 120.264 120.570 -0.000 0.000 2.703 23 I HA -0.138 4.032 4.170 -0.000 0.000 0.259 23 I C 1.805 177.923 176.117 0.002 0.000 1.151 23 I CA 0.647 61.947 61.300 0.000 0.000 1.470 23 I CB 0.189 38.190 38.000 0.001 0.000 1.112 23 I HN -0.162 nan 8.210 nan 0.000 0.437 24 V N 0.343 120.258 119.914 0.002 0.000 2.358 24 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 24 V C 2.318 178.414 176.094 0.002 0.000 1.047 24 V CA 1.689 63.991 62.300 0.003 0.000 1.035 24 V CB -0.614 31.212 31.823 0.004 0.000 0.658 24 V HN 0.410 nan 8.190 nan 0.000 0.452 25 E N 0.716 120.917 120.200 0.001 0.000 2.007 25 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 25 E C 2.030 178.630 176.600 0.000 0.000 0.999 25 E CA 1.420 57.821 56.400 0.001 0.000 0.811 25 E CB -0.357 29.344 29.700 0.000 0.000 0.762 25 E HN 0.533 nan 8.360 nan 0.000 0.450 26 A N 0.404 123.224 122.820 -0.000 0.000 2.258 26 A HA 0.205 4.525 4.320 -0.000 0.000 0.206 26 A C 1.709 179.293 177.584 -0.000 0.000 1.222 26 A CA 0.927 52.963 52.037 -0.000 0.000 0.822 26 A CB -0.271 18.729 19.000 -0.001 0.000 0.804 26 A HN 0.269 nan 8.150 nan 0.000 0.483 27 A N -0.616 122.204 122.820 0.000 0.000 2.108 27 A HA 0.191 4.511 4.320 -0.000 0.000 0.206 27 A C 2.032 179.617 177.584 0.001 0.000 1.212 27 A CA 0.226 52.263 52.037 0.001 0.000 0.843 27 A CB 0.017 19.018 19.000 0.001 0.000 0.902 27 A HN 0.429 nan 8.150 nan 0.000 0.477 28 R N -0.427 120.074 120.500 0.001 0.000 2.246 28 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 28 R C 1.954 178.255 176.300 0.001 0.000 0.984 28 R CA 0.371 56.471 56.100 0.001 0.000 1.015 28 R CB -0.005 30.296 30.300 0.002 0.000 0.930 28 R HN 0.393 nan 8.270 nan 0.000 0.475 29 R N -0.437 120.063 120.500 0.001 0.000 2.119 29 R HA 0.069 4.409 4.340 -0.000 0.000 0.222 29 R C 1.366 177.666 176.300 0.000 0.000 1.088 29 R CA 1.196 57.296 56.100 0.000 0.000 0.984 29 R CB 0.209 30.509 30.300 0.000 0.000 0.884 29 R HN -0.012 nan 8.270 nan 0.000 0.447 30 S N -1.033 114.667 115.700 0.000 0.000 2.604 30 S HA 0.224 4.694 4.470 -0.000 0.000 0.235 30 S C 0.547 175.147 174.600 0.000 0.000 1.043 30 S CA -0.090 58.110 58.200 0.000 0.000 0.997 30 S CB 1.563 64.763 63.200 -0.000 0.000 0.956 30 S HN 0.449 nan 8.310 nan 0.000 0.535 31 G N 1.141 109.941 108.800 0.000 0.000 2.940 31 G HA2 0.812 4.772 3.960 -0.000 0.000 0.164 31 G HA3 0.812 4.772 3.960 -0.000 0.000 0.164 31 G C -0.999 173.902 174.900 0.001 0.000 1.326 31 G CA -0.212 44.889 45.100 0.001 0.000 1.020 31 G HN 0.471 nan 8.290 nan 0.000 0.586 32 A N -1.525 121.296 122.820 0.001 0.000 2.547 32 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 32 A C -0.191 177.394 177.584 0.002 0.000 1.056 32 A CA -0.080 51.958 52.037 0.001 0.000 0.688 32 A CB 1.066 20.067 19.000 0.001 0.000 1.282 32 A HN 1.279 nan 8.150 nan 0.000 0.400 33 Q N 0.495 120.296 119.800 0.002 0.000 2.588 33 Q HA -0.126 4.214 4.340 -0.000 0.000 0.193 33 Q C -1.397 174.605 176.000 0.002 0.000 1.361 33 Q CA 0.615 56.419 55.803 0.002 0.000 0.694 33 Q CB -0.490 28.249 28.738 0.002 0.000 0.802 33 Q HN 0.813 nan 8.270 nan 0.000 0.310 34 V N 4.186 124.101 119.914 0.003 0.000 2.459 34 V HA 0.137 4.257 4.120 -0.000 0.000 0.295 34 V C 0.921 177.018 176.094 0.004 0.000 1.029 34 V CA 0.102 62.404 62.300 0.003 0.000 0.874 34 V CB 1.827 33.652 31.823 0.003 0.000 0.985 34 V HN 0.761 nan 8.190 nan 0.000 0.438 35 S N 3.445 119.148 115.700 0.004 0.000 2.584 35 S HA 0.145 4.615 4.470 -0.000 0.000 0.240 35 S C 1.014 175.617 174.600 0.006 0.000 0.975 35 S CA 0.773 58.976 58.200 0.005 0.000 0.949 35 S CB -0.707 62.497 63.200 0.005 0.000 0.761 35 S HN 1.499 nan 8.310 nan 0.000 0.536 36 G N 2.132 110.936 108.800 0.006 0.000 2.814 36 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.677 36 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.677 36 G C -3.180 171.726 174.900 0.010 0.000 1.429 36 G CA -0.828 44.276 45.100 0.008 0.000 0.868 36 G HN 0.187 nan 8.290 nan 0.000 0.553 37 P HA 0.539 nan 4.420 nan 0.000 0.287 37 P C -0.076 177.234 177.300 0.017 0.000 1.281 37 P CA -0.164 62.945 63.100 0.015 0.000 0.781 37 P CB 0.586 32.295 31.700 0.016 0.000 0.903 38 I N 3.464 124.045 120.570 0.019 0.000 2.509 38 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 38 I C -2.405 173.729 176.117 0.028 0.000 1.020 38 I CA -3.285 58.027 61.300 0.020 0.000 1.088 38 I CB 2.429 40.438 38.000 0.016 0.000 1.267 38 I HN 0.095 nan 8.210 nan 0.000 0.430 39 P HA 0.253 nan 4.420 nan 0.000 0.277 39 P C -0.020 177.300 177.300 0.033 0.000 1.271 39 P CA -0.481 62.644 63.100 0.041 0.000 0.795 39 P CB 1.894 33.617 31.700 0.037 0.000 1.101 40 L N -0.425 120.819 121.223 0.036 0.000 2.378 40 L HA 0.201 4.541 4.340 -0.000 0.000 0.195 40 L C -1.040 175.837 176.870 0.011 0.000 1.287 40 L CA 0.104 54.957 54.840 0.022 0.000 1.364 40 L CB -1.970 40.102 42.059 0.022 0.000 1.310 40 L HN 0.376 nan 8.230 nan 0.000 0.732 41 P HA -0.207 nan 4.420 nan 0.000 0.299 41 P C -1.285 176.009 177.300 -0.009 0.000 1.969 41 P CA 0.673 63.769 63.100 -0.007 0.000 1.765 41 P CB -0.160 31.535 31.700 -0.008 0.000 0.238 42 T N -0.523 114.008 114.554 -0.039 0.000 3.933 42 T HA 0.324 4.674 4.350 -0.000 0.000 0.379 42 T C -0.798 173.845 174.700 -0.096 0.000 1.232 42 T CA -0.931 61.116 62.100 -0.089 0.000 1.122 42 T CB 0.918 69.684 68.868 -0.170 0.000 1.239 42 T HN 0.430 nan 8.240 nan 0.000 0.475 43 R N 1.797 122.251 120.500 -0.078 0.000 2.229 43 R HA 0.670 5.010 4.340 -0.000 0.000 0.328 43 R C -0.328 175.919 176.300 -0.088 0.000 1.009 43 R CA -0.741 55.320 56.100 -0.065 0.000 0.864 43 R CB 1.359 31.643 30.300 -0.026 0.000 1.085 43 R HN 0.384 nan 8.270 nan 0.000 0.453 44 V N 3.892 123.743 119.914 -0.105 0.000 2.567 44 V HA 0.352 4.472 4.120 -0.000 0.000 0.289 44 V C 0.490 176.492 176.094 -0.153 0.000 1.049 44 V CA -0.746 61.477 62.300 -0.129 0.000 0.969 44 V CB 1.493 33.236 31.823 -0.134 0.000 0.995 44 V HN 0.624 nan 8.190 nan 0.000 0.471 45 R N 3.798 124.179 120.500 -0.200 0.000 2.664 45 R HA 0.354 4.694 4.340 -0.000 0.000 0.281 45 R C -0.199 175.653 176.300 -0.747 0.000 1.383 45 R CA -0.556 55.334 56.100 -0.350 0.000 1.563 45 R CB 0.512 30.701 30.300 -0.185 0.000 1.131 45 R HN 0.613 nan 8.270 nan 0.000 0.599 46 R N 1.421 121.572 120.500 -0.581 0.000 2.679 46 R HA 0.184 4.524 4.340 -0.000 0.000 0.268 46 R C -0.161 175.658 176.300 -0.802 0.000 1.044 46 R CA 0.448 56.227 56.100 -0.535 0.000 1.105 46 R CB 0.210 30.339 30.300 -0.285 0.000 0.989 46 R HN 0.183 nan 8.270 nan 0.000 0.447 47 F N -0.200 119.832 119.950 0.137 0.000 2.612 47 F HA 0.193 4.720 4.527 -0.000 0.000 0.332 47 F C 0.014 175.915 175.800 0.168 0.000 1.167 47 F CA -0.769 57.331 58.000 0.167 0.000 0.970 47 F CB 2.068 41.215 39.000 0.243 0.000 1.234 47 F HN 0.232 nan 8.300 nan 0.000 0.453 48 T N 3.763 118.478 114.554 0.268 0.000 2.891 48 T HA 0.484 4.834 4.350 -0.000 0.000 0.315 48 T C -0.066 174.660 174.700 0.043 0.000 1.054 48 T CA -0.374 61.802 62.100 0.127 0.000 0.958 48 T CB 0.376 69.314 68.868 0.115 0.000 1.008 48 T HN 0.188 nan 8.240 nan 0.000 0.521 49 V N 4.197 124.096 119.914 -0.025 0.000 2.769 49 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 49 V C 0.350 176.396 176.094 -0.080 0.000 1.058 49 V CA -1.212 61.079 62.300 -0.014 0.000 0.952 49 V CB 2.023 33.880 31.823 0.056 0.000 1.019 49 V HN 0.736 nan 8.190 nan 0.000 0.445 50 I N 3.295 123.843 120.570 -0.036 0.000 2.416 50 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 50 I C 1.542 177.651 176.117 -0.013 0.000 1.051 50 I CA -0.208 61.073 61.300 -0.032 0.000 1.375 50 I CB 0.620 38.617 38.000 -0.006 0.000 1.407 50 I HN 0.681 nan 8.210 nan 0.000 0.516 51 R N 4.239 124.723 120.500 -0.027 0.000 2.103 51 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 51 R C 1.190 177.514 176.300 0.041 0.000 1.132 51 R CA 1.268 57.362 56.100 -0.009 0.000 0.925 51 R CB -0.545 29.735 30.300 -0.033 0.000 0.842 51 R HN 0.813 nan 8.270 nan 0.000 0.430 52 G N 1.226 110.073 108.800 0.077 0.000 2.442 52 G HA2 0.128 4.088 3.960 -0.000 0.000 0.249 52 G HA3 0.128 4.088 3.960 -0.000 0.000 0.249 52 G C -1.623 173.369 174.900 0.153 0.000 1.263 52 G CA -1.029 44.162 45.100 0.151 0.000 0.846 52 G HN 0.180 nan 8.290 nan 0.000 0.555 53 P HA -0.037 nan 4.420 nan 0.000 0.236 53 P C 1.113 178.510 177.300 0.163 0.000 1.177 53 P CA 0.292 63.468 63.100 0.128 0.000 0.773 53 P CB 0.269 32.040 31.700 0.118 0.000 0.878 54 F N 2.674 122.648 119.950 0.041 0.000 2.104 54 F HA 0.132 4.659 4.527 -0.000 0.000 0.288 54 F C 0.433 176.159 175.800 -0.123 0.000 1.107 54 F CA 1.084 59.063 58.000 -0.035 0.000 1.208 54 F CB 0.007 38.986 39.000 -0.036 0.000 1.033 54 F HN -0.136 nan 8.300 nan 0.000 0.478 55 K N 0.289 120.260 120.400 -0.715 0.000 2.165 55 K HA 0.135 4.455 4.320 -0.000 0.000 0.385 55 K C -2.057 174.062 176.600 -0.802 0.000 1.630 55 K CA -0.442 55.367 56.287 -0.797 0.000 1.165 55 K CB -1.071 30.768 32.500 -1.102 0.000 1.401 55 K HN 0.293 nan 8.250 nan 0.000 0.471 56 H N 4.117 123.117 119.070 -0.116 0.000 2.809 56 H HA 0.076 4.632 4.556 -0.000 0.000 0.268 56 H C 0.188 175.478 175.328 -0.063 0.000 1.403 56 H CA -0.444 55.570 56.048 -0.057 0.000 1.564 56 H CB 1.561 31.317 29.762 -0.011 0.000 1.834 56 H HN 0.772 nan 8.280 nan 0.000 0.613 57 K N 0.910 121.311 120.400 0.002 0.000 2.059 57 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 57 K C 0.500 177.095 176.600 -0.008 0.000 1.050 57 K CA 1.988 58.264 56.287 -0.018 0.000 0.927 57 K CB 0.088 32.568 32.500 -0.033 0.000 0.714 57 K HN 0.137 nan 8.250 nan 0.000 0.447 58 D N 0.714 121.118 120.400 0.008 0.000 2.411 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 58 D C 1.171 177.456 176.300 -0.024 0.000 0.988 58 D CA 0.619 54.615 54.000 -0.007 0.000 0.938 58 D CB 0.113 40.916 40.800 0.005 0.000 0.883 58 D HN 0.332 nan 8.370 nan 0.000 0.525 59 S N -0.230 115.461 115.700 -0.014 0.000 2.321 59 S HA 0.053 4.523 4.470 -0.000 0.000 0.188 59 S C 0.216 174.760 174.600 -0.093 0.000 1.080 59 S CA -0.038 58.136 58.200 -0.044 0.000 1.198 59 S CB 0.288 63.480 63.200 -0.014 0.000 0.926 59 S HN 0.193 nan 8.310 nan 0.000 0.426 60 R N 1.527 121.963 120.500 -0.107 0.000 1.470 60 R HA -0.135 4.205 4.340 -0.000 0.000 0.398 60 R C -0.784 175.356 176.300 -0.268 0.000 1.311 60 R CA 0.304 56.288 56.100 -0.193 0.000 1.214 60 R CB -0.597 29.561 30.300 -0.237 0.000 3.485 60 R HN 0.562 nan 8.270 nan 0.000 0.483 61 E N 2.174 122.189 120.200 -0.308 0.000 2.202 61 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 61 E C -0.994 175.309 176.600 -0.495 0.000 0.951 61 E CA -0.768 55.397 56.400 -0.392 0.000 0.813 61 E CB 1.019 30.456 29.700 -0.438 0.000 1.151 61 E HN 0.517 nan 8.360 nan 0.000 0.398 62 H N 3.424 122.250 119.070 -0.406 0.000 2.595 62 H HA 0.288 4.844 4.556 -0.000 0.000 0.313 62 H C -1.078 174.112 175.328 -0.231 0.000 1.023 62 H CA -0.634 55.245 56.048 -0.283 0.000 1.218 62 H CB 0.665 30.351 29.762 -0.125 0.000 1.403 62 H HN 0.339 nan 8.280 nan 0.000 0.477 63 F N 2.841 122.939 119.950 0.247 0.000 2.469 63 F HA 0.242 4.769 4.527 -0.000 0.000 0.332 63 F C 0.435 176.330 175.800 0.159 0.000 1.103 63 F CA -0.908 57.218 58.000 0.209 0.000 0.979 63 F CB 1.602 40.777 39.000 0.292 0.000 1.137 63 F HN 0.578 nan 8.300 nan 0.000 0.463 64 E N 2.947 123.321 120.200 0.289 0.000 2.316 64 E HA 0.740 5.090 4.350 -0.000 0.000 0.258 64 E C -1.584 175.056 176.600 0.067 0.000 0.952 64 E CA -1.095 55.351 56.400 0.076 0.000 0.818 64 E CB 3.120 32.812 29.700 -0.013 0.000 1.260 64 E HN 0.662 nan 8.360 nan 0.000 0.416 65 L N 1.266 122.460 121.223 -0.048 0.000 2.628 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.258 65 L C -1.233 175.515 176.870 -0.203 0.000 1.027 65 L CA -0.540 54.213 54.840 -0.144 0.000 0.910 65 L CB 0.958 42.977 42.059 -0.066 0.000 1.157 65 L HN 0.596 nan 8.230 nan 0.000 0.452 66 R N 2.195 122.577 120.500 -0.197 0.000 2.248 66 R HA 0.295 4.635 4.340 -0.000 0.000 0.328 66 R C -0.402 175.840 176.300 -0.096 0.000 1.067 66 R CA -0.440 55.541 56.100 -0.199 0.000 0.924 66 R CB 0.457 30.603 30.300 -0.257 0.000 1.013 66 R HN 0.352 nan 8.270 nan 0.000 0.454 67 T N 4.388 118.927 114.554 -0.025 0.000 3.477 67 T HA 0.108 4.458 4.350 -0.000 0.000 0.347 67 T C 0.085 174.850 174.700 0.108 0.000 1.567 67 T CA -0.495 61.735 62.100 0.218 0.000 1.169 67 T CB -0.366 68.630 68.868 0.214 0.000 1.196 67 T HN 0.396 nan 8.240 nan 0.000 0.768 68 H N 2.817 121.986 119.070 0.164 0.000 2.972 68 H HA 0.110 4.666 4.556 -0.000 0.000 0.343 68 H C 0.236 175.613 175.328 0.082 0.000 1.054 68 H CA 0.186 56.298 56.048 0.107 0.000 1.412 68 H CB 0.595 30.427 29.762 0.118 0.000 1.385 68 H HN 0.344 nan 8.280 nan 0.000 0.600 69 N N 2.941 121.740 118.700 0.166 0.000 2.399 69 N HA 0.228 4.968 4.740 -0.000 0.000 0.280 69 N C -0.362 175.199 175.510 0.086 0.000 1.008 69 N CA -0.661 52.450 53.050 0.101 0.000 0.894 69 N CB 1.838 40.362 38.487 0.062 0.000 1.273 69 N HN 0.368 nan 8.380 nan 0.000 0.486 70 R N 1.447 121.989 120.500 0.069 0.000 2.670 70 R HA 0.544 4.884 4.340 -0.000 0.000 0.289 70 R C -0.820 175.500 176.300 0.034 0.000 0.965 70 R CA -0.771 55.359 56.100 0.051 0.000 0.899 70 R CB 1.893 32.222 30.300 0.049 0.000 1.173 70 R HN 0.400 nan 8.270 nan 0.000 0.456 71 L N 2.346 123.585 121.223 0.027 0.000 2.408 71 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 71 L C -1.211 175.668 176.870 0.015 0.000 0.986 71 L CA -0.848 54.003 54.840 0.019 0.000 0.820 71 L CB 2.425 44.494 42.059 0.017 0.000 1.303 71 L HN 0.289 nan 8.230 nan 0.000 0.411 72 V N 3.155 123.076 119.914 0.012 0.000 2.488 72 V HA 0.377 4.497 4.120 -0.000 0.000 0.293 72 V C -0.911 175.187 176.094 0.007 0.000 1.027 72 V CA -0.861 61.444 62.300 0.009 0.000 0.862 72 V CB 1.995 33.823 31.823 0.008 0.000 1.008 72 V HN 0.622 nan 8.190 nan 0.000 0.428 73 D N 3.655 124.059 120.400 0.007 0.000 2.177 73 D HA 0.660 5.300 4.640 -0.000 0.000 0.247 73 D C -0.582 175.721 176.300 0.004 0.000 1.063 73 D CA -0.041 53.962 54.000 0.005 0.000 0.867 73 D CB 1.844 42.648 40.800 0.005 0.000 1.168 73 D HN 0.438 nan 8.370 nan 0.000 0.445 74 I N 3.899 124.471 120.570 0.003 0.000 2.468 74 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 74 I C -0.309 175.809 176.117 0.002 0.000 1.038 74 I CA -0.533 60.769 61.300 0.003 0.000 1.083 74 I CB 1.278 39.280 38.000 0.002 0.000 1.223 74 I HN 0.148 nan 8.210 nan 0.000 0.443 75 I N 5.955 126.527 120.570 0.002 0.000 2.498 75 I HA 0.345 4.515 4.170 -0.000 0.000 0.301 75 I C -0.084 176.034 176.117 0.001 0.000 0.984 75 I CA -0.623 60.678 61.300 0.002 0.000 1.204 75 I CB 1.142 39.143 38.000 0.002 0.000 1.362 75 I HN 0.618 nan 8.210 nan 0.000 0.471 76 N N 3.195 121.896 118.700 0.001 0.000 2.725 76 N HA -0.092 4.647 4.740 -0.000 0.000 0.256 76 N C -2.383 173.128 175.510 0.001 0.000 1.087 76 N CA 0.011 53.061 53.050 0.001 0.000 0.690 76 N CB -1.107 37.381 38.487 0.001 0.000 0.891 76 N HN 0.442 nan 8.380 nan 0.000 0.553 77 P HA 0.161 nan 4.420 nan 0.000 0.274 77 P C -0.060 177.240 177.300 0.000 0.000 1.291 77 P CA 0.048 63.148 63.100 0.001 0.000 0.815 77 P CB 0.602 32.303 31.700 0.001 0.000 0.897 78 N N 2.613 121.313 118.700 0.000 0.000 2.482 78 N HA 0.189 4.929 4.740 -0.000 0.000 0.279 78 N C 1.291 176.801 175.510 -0.000 0.000 1.182 78 N CA -0.614 52.436 53.050 0.000 0.000 0.969 78 N CB 1.229 39.716 38.487 0.000 0.000 1.201 78 N HN 0.187 nan 8.380 nan 0.000 0.523 79 R N 0.902 121.402 120.500 -0.000 0.000 2.237 79 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 79 R C 1.117 177.417 176.300 -0.001 0.000 1.080 79 R CA 1.011 57.111 56.100 -0.001 0.000 0.995 79 R CB 0.250 30.549 30.300 -0.001 0.000 0.875 79 R HN 0.489 nan 8.270 nan 0.000 0.462 80 K N -0.523 119.876 120.400 -0.000 0.000 2.186 80 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 80 K C 1.869 178.469 176.600 -0.001 0.000 1.052 80 K CA 1.247 57.534 56.287 -0.001 0.000 0.965 80 K CB 0.146 32.646 32.500 -0.000 0.000 0.746 80 K HN 0.042 nan 8.250 nan 0.000 0.457 81 T N 2.202 116.756 114.554 -0.000 0.000 2.777 81 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 81 T C 1.855 176.555 174.700 -0.001 0.000 1.040 81 T CA 1.013 63.113 62.100 -0.000 0.000 1.141 81 T CB -0.227 68.641 68.868 -0.000 0.000 0.868 81 T HN 0.131 nan 8.240 nan 0.000 0.444 82 I N 0.948 121.517 120.570 -0.001 0.000 2.850 82 I HA -0.104 4.066 4.170 -0.000 0.000 0.266 82 I C 2.485 178.601 176.117 -0.002 0.000 1.257 82 I CA 0.871 62.170 61.300 -0.001 0.000 1.465 82 I CB -0.374 37.626 38.000 -0.001 0.000 1.091 82 I HN 0.203 nan 8.210 nan 0.000 0.467 83 E N 0.913 121.112 120.200 -0.001 0.000 2.014 83 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 83 E C 2.256 178.855 176.600 -0.002 0.000 0.980 83 E CA 1.066 57.465 56.400 -0.002 0.000 0.807 83 E CB 0.018 29.717 29.700 -0.001 0.000 0.770 83 E HN 0.274 nan 8.360 nan 0.000 0.451 84 Q N -0.181 119.618 119.800 -0.002 0.000 2.135 84 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 84 Q C 1.240 177.239 176.000 -0.002 0.000 0.981 84 Q CA 0.994 56.796 55.803 -0.002 0.000 0.856 84 Q CB -0.029 28.709 28.738 -0.001 0.000 0.902 84 Q HN 0.345 nan 8.270 nan 0.000 0.425 85 L N 0.284 121.505 121.223 -0.002 0.000 2.928 85 L HA 0.156 4.496 4.340 -0.000 0.000 0.236 85 L C 1.208 178.076 176.870 -0.003 0.000 1.290 85 L CA -0.394 54.445 54.840 -0.002 0.000 1.099 85 L CB -0.036 42.022 42.059 -0.002 0.000 1.437 85 L HN 0.103 nan 8.230 nan 0.000 0.493 86 M N -0.241 119.357 119.600 -0.003 0.000 2.508 86 M HA 0.194 4.674 4.480 -0.000 0.000 0.238 86 M C 0.681 176.979 176.300 -0.004 0.000 1.210 86 M CA 1.646 56.944 55.300 -0.003 0.000 1.231 86 M CB 0.591 33.190 32.600 -0.003 0.000 1.201 86 M HN -0.035 nan 8.290 nan 0.000 0.491 87 T N 1.904 116.456 114.554 -0.004 0.000 3.542 87 T HA 0.492 4.842 4.350 -0.000 0.000 0.276 87 T C -0.536 174.161 174.700 -0.005 0.000 1.412 87 T CA -0.204 61.893 62.100 -0.005 0.000 1.664 87 T CB -0.140 68.725 68.868 -0.005 0.000 0.863 87 T HN 0.228 nan 8.240 nan 0.000 0.661 88 L N 2.670 123.890 121.223 -0.005 0.000 3.025 88 L HA 0.364 4.704 4.340 -0.000 0.000 0.307 88 L C 0.070 176.937 176.870 -0.006 0.000 1.303 88 L CA -0.616 54.221 54.840 -0.005 0.000 0.817 88 L CB 0.235 42.292 42.059 -0.004 0.000 1.227 88 L HN 0.507 nan 8.230 nan 0.000 0.571 89 D N -0.315 120.081 120.400 -0.007 0.000 2.384 89 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 89 D C 0.429 176.724 176.300 -0.009 0.000 1.029 89 D CA -0.552 53.443 54.000 -0.008 0.000 0.990 89 D CB 3.048 43.843 40.800 -0.009 0.000 1.175 89 D HN 0.062 nan 8.370 nan 0.000 0.532 90 L N -1.796 119.421 121.223 -0.010 0.000 3.337 90 L HA 0.138 4.478 4.340 -0.000 0.000 0.313 90 L C -1.819 175.043 176.870 -0.013 0.000 1.071 90 L CA -0.559 54.275 54.840 -0.011 0.000 1.192 90 L CB -0.050 42.003 42.059 -0.010 0.000 1.895 90 L HN 0.351 nan 8.230 nan 0.000 0.596 91 P HA 0.122 nan 4.420 nan 0.000 0.269 91 P C -0.146 177.143 177.300 -0.019 0.000 1.209 91 P CA 0.344 63.434 63.100 -0.017 0.000 0.776 91 P CB 1.806 33.495 31.700 -0.018 0.000 0.876 92 T N 0.415 114.957 114.554 -0.019 0.000 3.071 92 T HA 0.112 4.462 4.350 -0.000 0.000 0.239 92 T C 1.557 176.239 174.700 -0.030 0.000 0.997 92 T CA 0.916 63.003 62.100 -0.021 0.000 1.134 92 T CB -0.432 68.427 68.868 -0.015 0.000 0.928 92 T HN 0.594 nan 8.240 nan 0.000 0.453 93 G N 1.868 110.652 108.800 -0.026 0.000 3.424 93 G HA2 0.422 4.382 3.960 -0.000 0.000 0.263 93 G HA3 0.422 4.382 3.960 -0.000 0.000 0.263 93 G C -0.147 174.710 174.900 -0.071 0.000 1.310 93 G CA -0.107 44.967 45.100 -0.044 0.000 1.089 93 G HN 0.335 nan 8.290 nan 0.000 0.534 94 V N -0.103 119.775 119.914 -0.060 0.000 2.540 94 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 94 V C -0.494 175.563 176.094 -0.062 0.000 1.035 94 V CA -1.040 61.226 62.300 -0.056 0.000 0.873 94 V CB 2.089 33.894 31.823 -0.029 0.000 0.992 94 V HN 0.380 nan 8.190 nan 0.000 0.428 95 E N 4.370 124.529 120.200 -0.069 0.000 2.187 95 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 95 E C -1.471 175.108 176.600 -0.035 0.000 0.896 95 E CA -0.550 55.814 56.400 -0.059 0.000 0.766 95 E CB 1.578 31.229 29.700 -0.082 0.000 1.142 95 E HN 0.660 nan 8.360 nan 0.000 0.408 96 I N 2.549 123.104 120.570 -0.026 0.000 2.740 96 I HA 0.477 4.646 4.170 -0.000 0.000 0.303 96 I C -0.461 175.648 176.117 -0.013 0.000 1.044 96 I CA -0.850 60.441 61.300 -0.015 0.000 1.064 96 I CB 2.208 40.201 38.000 -0.011 0.000 1.249 96 I HN 0.499 nan 8.210 nan 0.000 0.433 97 E N 4.616 124.812 120.200 -0.008 0.000 2.321 97 E HA 0.607 4.957 4.350 -0.000 0.000 0.278 97 E C -1.495 175.103 176.600 -0.003 0.000 0.902 97 E CA -0.590 55.806 56.400 -0.006 0.000 0.758 97 E CB 3.290 32.986 29.700 -0.006 0.000 1.213 97 E HN 0.400 nan 8.360 nan 0.000 0.426 98 I N 2.245 122.813 120.570 -0.003 0.000 2.509 98 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 98 I C -0.796 175.321 176.117 -0.001 0.000 1.020 98 I CA -0.781 60.519 61.300 -0.001 0.000 1.088 98 I CB 1.813 39.812 38.000 -0.001 0.000 1.267 98 I HN 0.257 nan 8.210 nan 0.000 0.430 99 K N 3.505 123.905 120.400 0.000 0.000 2.535 99 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 99 K C -0.784 175.817 176.600 0.001 0.000 0.948 99 K CA -0.580 55.707 56.287 0.001 0.000 0.796 99 K CB 2.750 35.251 32.500 0.001 0.000 1.216 99 K HN 0.592 nan 8.250 nan 0.000 0.432 100 T N 0.000 114.554 114.554 0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658