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 2g4d_1_B DATA FIRST_RESID 20 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.000 20 E C 0.000 176.741 176.600 0.234 0.000 0.000 20 E CA 0.000 56.502 56.400 0.170 0.000 0.000 20 E CB 0.000 29.784 29.700 0.140 0.000 0.000 21 Y N -0.656 119.644 120.300 0.000 0.000 2.549 21 Y HA 0.832 5.383 4.550 0.001 0.000 0.339 21 Y C 0.002 175.904 175.900 0.002 0.000 1.053 21 Y CA -1.021 57.080 58.100 0.003 0.000 1.105 21 Y CB 1.968 40.435 38.460 0.012 0.000 1.258 21 Y HN 0.713 nan 8.280 nan 0.000 0.478 22 I N 1.394 122.015 120.570 0.084 0.000 2.647 22 I HA 0.624 4.794 4.170 0.001 0.000 0.295 22 I C -0.985 175.174 176.117 0.071 0.000 1.078 22 I CA -0.812 60.516 61.300 0.046 0.000 1.048 22 I CB 1.367 39.347 38.000 -0.032 0.000 1.239 22 I HN 0.641 nan 8.210 nan 0.000 0.421 23 K N 7.782 128.225 120.400 0.072 0.000 2.262 23 K HA 0.668 4.988 4.320 0.001 0.000 0.282 23 K C -1.442 175.188 176.600 0.051 0.000 1.066 23 K CA -0.232 56.107 56.287 0.087 0.000 0.901 23 K CB 0.653 33.206 32.500 0.088 0.000 1.089 23 K HN 0.610 nan 8.250 nan 0.000 0.476 24 L N 1.552 122.822 121.223 0.077 0.000 2.342 24 L HA 0.569 4.910 4.340 0.001 0.000 0.271 24 L C 0.108 177.002 176.870 0.040 0.000 1.008 24 L CA -1.040 53.833 54.840 0.055 0.000 0.818 24 L CB 2.428 44.529 42.059 0.070 0.000 1.296 24 L HN 0.709 nan 8.230 nan 0.000 0.427 25 K N 2.027 122.416 120.400 -0.018 0.000 2.483 25 K HA 0.464 4.785 4.320 0.001 0.000 0.256 25 K C -1.442 175.169 176.600 0.018 0.000 0.961 25 K CA -0.524 55.692 56.287 -0.119 0.000 0.873 25 K CB 1.625 33.987 32.500 -0.228 0.000 1.107 25 K HN 0.311 nan 8.250 nan 0.000 0.432 26 V N 6.726 126.704 119.914 0.108 0.000 2.353 26 V HA 0.306 4.427 4.120 0.001 0.000 0.264 26 V C 0.168 176.309 176.094 0.078 0.000 1.049 26 V CA -0.488 61.882 62.300 0.118 0.000 0.896 26 V CB 0.397 32.343 31.823 0.206 0.000 1.025 26 V HN 0.657 nan 8.190 nan 0.000 0.475 27 I N 3.608 124.189 120.570 0.018 0.000 2.498 27 I HA 0.725 4.895 4.170 0.001 0.000 0.301 27 I C 0.928 177.020 176.117 -0.041 0.000 0.984 27 I CA -0.242 61.065 61.300 0.012 0.000 1.204 27 I CB 1.832 39.828 38.000 -0.005 0.000 1.362 27 I HN 0.643 nan 8.210 nan 0.000 0.471 28 G N 1.766 110.559 108.800 -0.011 0.000 2.667 28 G HA2 0.235 4.195 3.960 0.001 0.000 0.310 28 G HA3 0.235 4.195 3.960 0.001 0.000 0.310 28 G C 0.090 174.927 174.900 -0.105 0.000 1.259 28 G CA -0.368 44.695 45.100 -0.062 0.000 1.019 28 G HN 0.680 nan 8.290 nan 0.000 0.496 29 Q N -0.643 119.072 119.800 -0.142 0.000 2.124 29 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 29 Q C 1.664 177.625 176.000 -0.065 0.000 0.977 29 Q CA 2.012 57.737 55.803 -0.130 0.000 0.850 29 Q CB -0.047 28.614 28.738 -0.129 0.000 0.901 29 Q HN 0.665 nan 8.270 nan 0.000 0.429 30 D N -1.198 119.178 120.400 -0.038 0.000 2.378 30 D HA -0.043 4.597 4.640 0.001 0.000 0.227 30 D C 0.295 176.590 176.300 -0.008 0.000 1.012 30 D CA 0.843 54.833 54.000 -0.017 0.000 0.905 30 D CB 0.017 40.814 40.800 -0.005 0.000 0.895 30 D HN 0.135 nan 8.370 nan 0.000 0.532 31 S N -1.426 114.266 115.700 -0.013 0.000 3.261 31 S HA -0.214 4.256 4.470 0.001 0.000 0.287 31 S C 0.322 174.936 174.600 0.022 0.000 1.281 31 S CA 0.739 58.938 58.200 -0.001 0.000 1.053 31 S CB -2.190 61.009 63.200 -0.001 0.000 1.251 31 S HN 0.814 nan 8.310 nan 0.000 0.659 32 S N 1.852 117.573 115.700 0.035 0.000 2.531 32 S HA 0.440 4.911 4.470 0.001 0.000 0.279 32 S C -0.314 174.340 174.600 0.091 0.000 1.305 32 S CA -0.316 57.917 58.200 0.056 0.000 1.058 32 S CB 0.751 63.983 63.200 0.054 0.000 0.899 32 S HN 0.521 nan 8.310 nan 0.000 0.493 33 E N 3.266 123.528 120.200 0.102 0.000 2.199 33 E HA 0.563 4.914 4.350 0.001 0.000 0.265 33 E C -1.046 175.663 176.600 0.182 0.000 0.882 33 E CA -0.855 55.619 56.400 0.123 0.000 0.759 33 E CB 1.118 30.863 29.700 0.076 0.000 1.148 33 E HN 0.641 nan 8.360 nan 0.000 0.412 34 I N 3.615 124.297 120.570 0.188 0.000 2.377 34 I HA 0.233 4.404 4.170 0.001 0.000 0.293 34 I C 0.188 176.282 176.117 -0.037 0.000 0.987 34 I CA -0.792 60.563 61.300 0.090 0.000 1.185 34 I CB 1.045 39.092 38.000 0.078 0.000 1.341 34 I HN 0.519 nan 8.210 nan 0.000 0.455 35 H N 6.238 125.130 119.070 -0.295 0.000 2.467 35 H HA 0.474 5.031 4.556 0.001 0.000 0.331 35 H C -1.226 173.836 175.328 -0.444 0.000 1.120 35 H CA -0.396 55.519 56.048 -0.221 0.000 1.270 35 H CB 1.667 31.370 29.762 -0.097 0.000 1.466 35 H HN 0.354 nan 8.280 nan 0.000 0.504 36 F N 0.823 120.868 119.950 0.158 0.000 2.578 36 F HA 0.254 4.782 4.527 0.001 0.000 0.311 36 F C -0.002 175.853 175.800 0.091 0.000 1.094 36 F CA -0.932 57.134 58.000 0.109 0.000 0.923 36 F CB 2.338 41.380 39.000 0.070 0.000 1.230 36 F HN 0.282 nan 8.300 nan 0.000 0.450 37 K N 3.606 124.194 120.400 0.314 0.000 2.389 37 K HA 0.670 4.990 4.320 0.001 0.000 0.261 37 K C -1.334 175.384 176.600 0.198 0.000 1.014 37 K CA -0.538 55.903 56.287 0.256 0.000 0.920 37 K CB 1.147 33.813 32.500 0.276 0.000 1.149 37 K HN 0.531 nan 8.250 nan 0.000 0.444 38 V N 1.003 120.938 119.914 0.036 0.000 3.074 38 V HA 0.648 4.769 4.120 0.001 0.000 0.314 38 V C -1.196 174.609 176.094 -0.483 0.000 1.117 38 V CA -1.085 61.096 62.300 -0.199 0.000 1.014 38 V CB 1.821 33.554 31.823 -0.150 0.000 1.057 38 V HN 0.619 nan 8.190 nan 0.000 0.438 39 K N 3.684 123.679 120.400 -0.676 0.000 2.211 39 K HA 0.455 4.775 4.320 0.001 0.000 0.275 39 K C 0.913 177.332 176.600 -0.302 0.000 1.024 39 K CA -0.847 55.037 56.287 -0.673 0.000 0.887 39 K CB 1.454 33.495 32.500 -0.765 0.000 1.084 39 K HN 0.683 nan 8.250 nan 0.000 0.463 40 M N 0.953 120.434 119.600 -0.198 0.000 2.190 40 M HA -0.180 4.300 4.480 0.001 0.000 0.252 40 M C 1.261 177.504 176.300 -0.095 0.000 1.076 40 M CA 2.149 57.377 55.300 -0.120 0.000 1.079 40 M CB -1.470 31.086 32.600 -0.073 0.000 1.303 40 M HN 0.780 nan 8.290 nan 0.000 0.412 41 T N 2.221 116.721 114.554 -0.090 0.000 3.591 41 T HA 0.190 4.540 4.350 0.001 0.000 0.232 41 T C -0.593 174.056 174.700 -0.085 0.000 1.116 41 T CA -0.024 62.038 62.100 -0.062 0.000 1.063 41 T CB -0.620 68.219 68.868 -0.048 0.000 1.227 41 T HN 0.324 nan 8.240 nan 0.000 0.685 42 T N 2.026 116.530 114.554 -0.082 0.000 2.971 42 T HA 0.322 4.672 4.350 0.001 0.000 0.304 42 T C -0.705 174.001 174.700 0.011 0.000 1.038 42 T CA -0.671 61.371 62.100 -0.096 0.000 1.007 42 T CB 0.964 69.745 68.868 -0.145 0.000 1.055 42 T HN 0.463 nan 8.240 nan 0.000 0.451 43 H N 1.849 120.871 119.070 -0.081 0.000 3.034 43 H HA 0.077 4.634 4.556 0.000 0.000 0.324 43 H C 0.824 176.086 175.328 -0.111 0.000 1.015 43 H CA -0.366 55.636 56.048 -0.076 0.000 1.429 43 H CB 0.726 30.448 29.762 -0.067 0.000 1.429 43 H HN 0.415 nan 8.280 nan 0.000 0.585 44 L N 3.655 124.875 121.223 -0.005 0.000 2.627 44 L HA -0.059 4.281 4.340 0.001 0.000 0.233 44 L C 2.419 179.185 176.870 -0.175 0.000 1.144 44 L CA 0.386 55.151 54.840 -0.125 0.000 0.892 44 L CB -0.203 41.773 42.059 -0.138 0.000 1.039 44 L HN 0.623 nan 8.230 nan 0.000 0.442 45 K N 1.367 121.706 120.400 -0.102 0.000 2.211 45 K HA -0.240 4.080 4.320 0.001 0.000 0.204 45 K C 2.323 178.837 176.600 -0.143 0.000 1.047 45 K CA 1.675 57.890 56.287 -0.120 0.000 0.935 45 K CB 0.101 32.568 32.500 -0.056 0.000 0.728 45 K HN 0.310 nan 8.250 nan 0.000 0.452 46 K N 1.434 121.752 120.400 -0.136 0.000 2.044 46 K HA -0.008 4.312 4.320 0.001 0.000 0.204 46 K C 1.993 178.448 176.600 -0.243 0.000 1.045 46 K CA 1.018 57.221 56.287 -0.139 0.000 0.951 46 K CB -1.132 31.308 32.500 -0.100 0.000 0.738 46 K HN 0.309 nan 8.250 nan 0.000 0.443 47 L N 0.458 121.459 121.223 -0.370 0.000 2.051 47 L HA -0.317 4.024 4.340 0.001 0.000 0.214 47 L C 2.562 179.055 176.870 -0.628 0.000 1.076 47 L CA 2.255 56.677 54.840 -0.697 0.000 0.758 47 L CB -0.152 41.470 42.059 -0.728 0.000 0.890 47 L HN 0.414 nan 8.230 nan 0.000 0.433 48 K N -0.431 119.619 120.400 -0.584 0.000 2.057 48 K HA -0.162 4.158 4.320 0.001 0.000 0.206 48 K C 1.993 178.427 176.600 -0.278 0.000 1.050 48 K CA 1.690 57.504 56.287 -0.787 0.000 0.935 48 K CB -0.095 31.891 32.500 -0.856 0.000 0.715 48 K HN 0.442 nan 8.250 nan 0.000 0.439 49 E N 0.240 120.339 120.200 -0.169 0.000 2.106 49 E HA -0.161 4.189 4.350 0.001 0.000 0.192 49 E C 2.092 178.712 176.600 0.032 0.000 0.984 49 E CA 1.001 57.380 56.400 -0.034 0.000 0.806 49 E CB 0.002 29.680 29.700 -0.037 0.000 0.750 49 E HN 0.160 nan 8.360 nan 0.000 0.458 50 S N 0.075 115.782 115.700 0.012 0.000 2.355 50 S HA -0.203 4.268 4.470 0.001 0.000 0.222 50 S C 1.960 176.708 174.600 0.247 0.000 1.031 50 S CA 0.988 59.262 58.200 0.124 0.000 0.993 50 S CB -0.345 62.952 63.200 0.160 0.000 0.859 50 S HN 0.373 nan 8.310 nan 0.000 0.453 51 Y N 1.521 121.944 120.300 0.204 0.000 2.097 51 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 51 Y C 2.757 178.815 175.900 0.263 0.000 1.152 51 Y CA 1.860 60.174 58.100 0.356 0.000 1.136 51 Y CB -0.976 37.754 38.460 0.451 0.000 0.975 51 Y HN 0.402 nan 8.280 nan 0.000 0.498 52 C N 0.492 120.015 119.300 0.371 0.000 2.413 52 C HA -0.246 4.214 4.460 0.001 0.000 0.277 52 C C 2.624 177.667 174.990 0.087 0.000 1.265 52 C CA 1.526 60.689 59.018 0.240 0.000 1.752 52 C CB -1.196 26.689 27.740 0.243 0.000 1.998 52 C HN 0.649 nan 8.230 nan 0.000 0.489 53 Q N -0.229 119.616 119.800 0.076 0.000 2.046 53 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 53 Q C 2.367 178.368 176.000 0.001 0.000 0.975 53 Q CA 0.851 56.678 55.803 0.040 0.000 0.836 53 Q CB -0.319 28.449 28.738 0.050 0.000 0.896 53 Q HN 0.494 nan 8.270 nan 0.000 0.428 54 R N 0.554 121.041 120.500 -0.022 0.000 2.341 54 R HA -0.077 4.263 4.340 0.001 0.000 0.213 54 R C 1.292 177.515 176.300 -0.128 0.000 1.082 54 R CA 0.926 56.982 56.100 -0.073 0.000 1.017 54 R CB 0.204 30.449 30.300 -0.091 0.000 0.860 54 R HN 0.385 nan 8.270 nan 0.000 0.473 55 Q N -1.713 118.009 119.800 -0.130 0.000 2.280 55 Q HA 0.146 4.486 4.340 0.001 0.000 0.244 55 Q C 0.662 176.642 176.000 -0.034 0.000 0.847 55 Q CA 0.636 56.372 55.803 -0.111 0.000 0.945 55 Q CB 0.858 29.510 28.738 -0.142 0.000 1.115 55 Q HN 0.348 nan 8.270 nan 0.000 0.513 56 G N 2.055 110.848 108.800 -0.012 0.000 2.314 56 G HA2 -0.213 3.747 3.960 0.001 0.000 0.292 56 G HA3 -0.213 3.747 3.960 0.001 0.000 0.292 56 G C 0.109 175.023 174.900 0.023 0.000 1.059 56 G CA 0.563 45.668 45.100 0.008 0.000 0.982 56 G HN 0.338 nan 8.290 nan 0.000 0.505 57 V N -3.509 116.432 119.914 0.044 0.000 3.007 57 V HA 0.927 5.048 4.120 0.001 0.000 0.311 57 V C -2.287 173.852 176.094 0.075 0.000 1.120 57 V CA -2.866 59.468 62.300 0.057 0.000 0.980 57 V CB 2.103 33.965 31.823 0.066 0.000 1.033 57 V HN 0.093 nan 8.190 nan 0.000 0.429 58 P HA 0.253 nan 4.420 nan 0.000 0.269 58 P C 1.000 178.359 177.300 0.098 0.000 1.209 58 P CA -0.348 62.793 63.100 0.069 0.000 0.776 58 P CB 0.423 32.155 31.700 0.053 0.000 0.876 59 M N 2.267 121.926 119.600 0.098 0.000 2.073 59 M HA -0.185 4.295 4.480 0.001 0.000 0.258 59 M C 1.174 177.553 176.300 0.131 0.000 1.070 59 M CA 2.063 57.439 55.300 0.127 0.000 1.103 59 M CB -1.703 30.948 32.600 0.085 0.000 1.321 59 M HN 0.470 nan 8.290 nan 0.000 0.405 60 N N -0.579 118.175 118.700 0.089 0.000 2.535 60 N HA -0.062 4.678 4.740 0.001 0.000 0.203 60 N C 1.065 176.618 175.510 0.072 0.000 1.301 60 N CA 0.844 53.939 53.050 0.075 0.000 0.859 60 N CB -0.449 38.068 38.487 0.051 0.000 1.055 60 N HN 0.201 nan 8.380 nan 0.000 0.457 61 S N -0.918 114.836 115.700 0.089 0.000 2.497 61 S HA 0.334 4.804 4.470 0.001 0.000 0.218 61 S C 0.214 174.855 174.600 0.068 0.000 1.023 61 S CA -0.423 57.821 58.200 0.073 0.000 0.913 61 S CB 0.072 63.317 63.200 0.075 0.000 0.800 61 S HN 0.284 nan 8.310 nan 0.000 0.505 62 L N 1.563 122.840 121.223 0.089 0.000 2.283 62 L HA 0.724 5.064 4.340 0.001 0.000 0.259 62 L C -0.904 175.980 176.870 0.024 0.000 1.027 62 L CA -1.337 53.510 54.840 0.012 0.000 0.828 62 L CB 1.464 43.480 42.059 -0.073 0.000 1.380 62 L HN -0.040 nan 8.230 nan 0.000 0.425 63 R N 0.938 121.387 120.500 -0.085 0.000 2.575 63 R HA 0.524 4.865 4.340 0.001 0.000 0.293 63 R C -1.672 174.558 176.300 -0.116 0.000 0.983 63 R CA -0.574 55.538 56.100 0.020 0.000 0.887 63 R CB 1.146 31.470 30.300 0.041 0.000 1.184 63 R HN 0.286 nan 8.270 nan 0.000 0.445 64 F N 2.919 122.908 119.950 0.065 0.000 2.388 64 F HA 0.403 4.930 4.527 0.000 0.000 0.358 64 F C -0.161 175.686 175.800 0.077 0.000 1.122 64 F CA -0.859 57.173 58.000 0.054 0.000 1.056 64 F CB 1.090 40.089 39.000 -0.002 0.000 1.155 64 F HN 0.132 nan 8.300 nan 0.000 0.461 65 L N 4.533 125.888 121.223 0.221 0.000 2.329 65 L HA 0.455 4.795 4.340 0.001 0.000 0.279 65 L C -0.853 176.150 176.870 0.222 0.000 1.014 65 L CA -0.880 54.056 54.840 0.160 0.000 0.814 65 L CB 1.324 43.401 42.059 0.030 0.000 1.257 65 L HN 0.385 nan 8.230 nan 0.000 0.424 66 F N 2.965 122.931 119.950 0.026 0.000 2.402 66 F HA 0.395 4.923 4.527 0.000 0.000 0.355 66 F C 0.562 176.356 175.800 -0.010 0.000 1.123 66 F CA -1.066 56.937 58.000 0.004 0.000 1.021 66 F CB 0.429 39.407 39.000 -0.037 0.000 1.160 66 F HN 0.766 nan 8.300 nan 0.000 0.451 67 E N 4.460 124.341 120.200 -0.531 0.000 2.210 67 E HA -0.252 4.098 4.350 0.001 0.000 0.201 67 E C 1.180 177.600 176.600 -0.300 0.000 1.339 67 E CA 0.783 56.877 56.400 -0.511 0.000 0.699 67 E CB -1.440 27.743 29.700 -0.862 0.000 1.126 67 E HN 1.296 nan 8.360 nan 0.000 0.355 68 G N -0.194 108.505 108.800 -0.168 0.000 2.284 68 G HA2 -0.401 3.559 3.960 0.001 0.000 0.261 68 G HA3 -0.401 3.559 3.960 0.001 0.000 0.261 68 G C 0.229 175.053 174.900 -0.127 0.000 0.997 68 G CA 0.631 45.642 45.100 -0.148 0.000 0.621 68 G HN 0.378 nan 8.290 nan 0.000 0.534 69 Q N 0.397 120.131 119.800 -0.110 0.000 2.274 69 Q HA 0.471 4.811 4.340 0.001 0.000 0.256 69 Q C 0.436 176.456 176.000 0.033 0.000 0.927 69 Q CA -0.763 55.017 55.803 -0.040 0.000 0.939 69 Q CB 0.974 29.688 28.738 -0.041 0.000 1.201 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 R N 3.794 124.324 120.500 0.050 0.000 2.421 70 R HA 0.148 4.489 4.340 0.001 0.000 0.305 70 R C -0.518 175.903 176.300 0.202 0.000 1.039 70 R CA 0.284 56.444 56.100 0.100 0.000 1.003 70 R CB -0.254 30.085 30.300 0.065 0.000 0.959 70 R HN 0.536 nan 8.270 nan 0.000 0.427 71 I N 4.722 125.431 120.570 0.231 0.000 2.379 71 I HA 0.219 4.389 4.170 0.001 0.000 0.290 71 I C 0.585 176.857 176.117 0.258 0.000 1.063 71 I CA -0.228 61.261 61.300 0.314 0.000 1.351 71 I CB 1.124 39.239 38.000 0.191 0.000 1.410 71 I HN 0.717 nan 8.210 nan 0.000 0.505 72 A N 4.683 127.667 122.820 0.274 0.000 2.252 72 A HA 0.280 4.601 4.320 0.001 0.000 0.305 72 A C 0.744 178.253 177.584 -0.125 0.000 1.097 72 A CA -0.505 51.479 52.037 -0.089 0.000 0.849 72 A CB 0.493 19.269 19.000 -0.374 0.000 1.142 72 A HN 0.725 nan 8.150 nan 0.000 0.499 73 D N 0.620 120.928 120.400 -0.153 0.000 2.116 73 D HA -0.154 4.486 4.640 0.001 0.000 0.193 73 D C 0.908 177.047 176.300 -0.269 0.000 0.998 73 D CA 2.060 55.964 54.000 -0.161 0.000 0.836 73 D CB -0.090 40.634 40.800 -0.128 0.000 0.951 73 D HN 0.700 nan 8.370 nan 0.000 0.449 74 N N 0.005 118.449 118.700 -0.426 0.000 2.466 74 N HA -0.051 4.689 4.740 0.001 0.000 0.251 74 N C -0.607 174.625 175.510 -0.463 0.000 1.164 74 N CA -0.023 52.540 53.050 -0.810 0.000 0.888 74 N CB -0.287 37.799 38.487 -0.668 0.000 1.177 74 N HN 0.320 nan 8.380 nan 0.000 0.498 75 H N 0.737 119.659 119.070 -0.247 0.000 2.458 75 H HA 0.280 4.837 4.556 0.001 0.000 0.330 75 H C 0.116 175.405 175.328 -0.066 0.000 1.111 75 H CA -0.597 55.380 56.048 -0.118 0.000 1.245 75 H CB 1.502 31.215 29.762 -0.081 0.000 1.456 75 H HN 0.201 nan 8.280 nan 0.000 0.488 76 T N 0.897 115.516 114.554 0.109 0.000 2.863 76 T HA 0.199 4.549 4.350 0.001 0.000 0.285 76 T C -2.243 172.418 174.700 -0.064 0.000 1.009 76 T CA -2.368 59.748 62.100 0.027 0.000 0.989 76 T CB 2.075 70.977 68.868 0.056 0.000 1.004 76 T HN 0.280 nan 8.240 nan 0.000 0.455 77 P HA -0.131 nan 4.420 nan 0.000 0.217 77 P C 1.588 178.807 177.300 -0.135 0.000 1.148 77 P CA 0.851 63.839 63.100 -0.188 0.000 0.828 77 P CB 0.184 31.774 31.700 -0.184 0.000 0.783 78 K N 0.208 120.561 120.400 -0.078 0.000 2.025 78 K HA -0.186 4.135 4.320 0.001 0.000 0.207 78 K C 2.088 178.672 176.600 -0.026 0.000 1.049 78 K CA 1.525 57.785 56.287 -0.044 0.000 0.933 78 K CB -0.479 32.006 32.500 -0.026 0.000 0.714 78 K HN 0.157 nan 8.250 nan 0.000 0.438 79 E N 0.581 120.773 120.200 -0.015 0.000 2.051 79 E HA -0.167 4.184 4.350 0.001 0.000 0.192 79 E C 2.094 178.687 176.600 -0.011 0.000 0.991 79 E CA 1.000 57.405 56.400 0.008 0.000 0.799 79 E CB -0.053 29.678 29.700 0.053 0.000 0.748 79 E HN 0.250 nan 8.360 nan 0.000 0.449 80 L N -0.234 120.949 121.223 -0.067 0.000 2.376 80 L HA 0.029 4.370 4.340 0.001 0.000 0.219 80 L C 1.383 178.295 176.870 0.069 0.000 1.133 80 L CA 0.563 55.381 54.840 -0.037 0.000 0.816 80 L CB -0.293 41.681 42.059 -0.141 0.000 0.933 80 L HN 0.495 nan 8.230 nan 0.000 0.449 81 G N 0.582 109.381 108.800 -0.002 0.000 2.225 81 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 81 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 81 G C 0.169 175.080 174.900 0.019 0.000 1.060 81 G CA -0.109 45.008 45.100 0.029 0.000 0.833 81 G HN 0.212 nan 8.290 nan 0.000 0.498 82 M N -0.309 119.187 119.600 -0.174 0.000 2.243 82 M HA 0.442 4.923 4.480 0.001 0.000 0.341 82 M C 0.732 176.958 176.300 -0.123 0.000 1.130 82 M CA 0.495 55.598 55.300 -0.328 0.000 1.162 82 M CB 0.820 33.056 32.600 -0.607 0.000 1.497 82 M HN 0.370 nan 8.290 nan 0.000 0.456 83 E N 0.525 120.690 120.200 -0.058 0.000 2.299 83 E HA 0.219 4.569 4.350 0.001 0.000 0.260 83 E C -1.166 175.427 176.600 -0.012 0.000 0.944 83 E CA -0.807 55.587 56.400 -0.010 0.000 0.815 83 E CB 1.507 31.227 29.700 0.034 0.000 1.252 83 E HN 0.470 nan 8.360 nan 0.000 0.418 84 E N 1.162 121.366 120.200 0.007 0.000 2.465 84 E HA -0.106 4.244 4.350 0.001 0.000 0.260 84 E C -0.766 175.848 176.600 0.023 0.000 0.980 84 E CA 0.619 57.030 56.400 0.018 0.000 0.927 84 E CB 0.225 29.942 29.700 0.028 0.000 0.934 84 E HN 0.514 nan 8.360 nan 0.000 0.459 85 E N 1.527 121.741 120.200 0.023 0.000 2.759 85 E HA -0.198 4.153 4.350 0.001 0.000 0.280 85 E C -1.196 175.418 176.600 0.023 0.000 1.009 85 E CA 0.927 57.340 56.400 0.022 0.000 0.849 85 E CB -1.156 28.561 29.700 0.029 0.000 1.415 85 E HN 0.596 nan 8.360 nan 0.000 0.412 86 D N -1.084 119.327 120.400 0.019 0.000 2.348 86 D HA 0.409 5.049 4.640 0.001 0.000 0.249 86 D C -0.104 176.232 176.300 0.060 0.000 1.110 86 D CA -0.321 53.714 54.000 0.057 0.000 0.967 86 D CB 1.368 42.193 40.800 0.041 0.000 1.139 86 D HN -0.037 nan 8.370 nan 0.000 0.466 87 V N 2.190 122.185 119.914 0.136 0.000 2.547 87 V HA 0.432 4.553 4.120 0.001 0.000 0.299 87 V C 0.224 176.443 176.094 0.210 0.000 1.040 87 V CA -0.644 61.730 62.300 0.123 0.000 0.913 87 V CB 1.690 33.569 31.823 0.093 0.000 0.992 87 V HN 0.353 nan 8.190 nan 0.000 0.449 88 I N 3.461 124.122 120.570 0.151 0.000 2.410 88 I HA 0.386 4.557 4.170 0.001 0.000 0.286 88 I C -0.022 176.164 176.117 0.115 0.000 1.009 88 I CA -0.380 61.033 61.300 0.190 0.000 1.111 88 I CB 1.712 39.813 38.000 0.169 0.000 1.262 88 I HN 0.647 nan 8.210 nan 0.000 0.443 89 E N 5.232 125.510 120.200 0.130 0.000 2.283 89 E HA 0.425 4.775 4.350 0.001 0.000 0.278 89 E C -1.010 175.576 176.600 -0.023 0.000 1.027 89 E CA -0.602 55.825 56.400 0.044 0.000 0.843 89 E CB 2.382 32.178 29.700 0.160 0.000 1.062 89 E HN 0.239 nan 8.360 nan 0.000 0.401 90 V N 3.900 123.654 119.914 -0.267 0.000 2.459 90 V HA 0.298 4.419 4.120 0.001 0.000 0.295 90 V C -0.965 174.891 176.094 -0.397 0.000 1.029 90 V CA -0.673 61.380 62.300 -0.412 0.000 0.874 90 V CB 0.347 31.802 31.823 -0.614 0.000 0.985 90 V HN 0.548 nan 8.190 nan 0.000 0.438 91 Y N 1.897 122.054 120.300 -0.239 0.000 2.549 91 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 91 Y C 0.424 176.256 175.900 -0.114 0.000 1.053 91 Y CA -0.859 57.163 58.100 -0.130 0.000 1.105 91 Y CB 1.560 39.967 38.460 -0.090 0.000 1.258 91 Y HN 0.484 nan 8.280 nan 0.000 0.478 92 Q N 0.832 120.673 119.800 0.069 0.000 2.204 92 Q HA 0.201 4.542 4.340 0.001 0.000 0.254 92 Q C -0.593 175.442 176.000 0.058 0.000 0.981 92 Q CA -1.021 54.805 55.803 0.039 0.000 0.897 92 Q CB 2.035 30.784 28.738 0.017 0.000 1.273 92 Q HN 0.748 nan 8.270 nan 0.000 0.464 93 E N 1.242 121.467 120.200 0.041 0.000 2.442 93 E HA -0.084 4.267 4.350 0.001 0.000 0.262 93 E C -0.959 175.661 176.600 0.032 0.000 1.004 93 E CA 0.433 56.854 56.400 0.036 0.000 0.928 93 E CB 0.610 30.329 29.700 0.031 0.000 0.937 93 E HN 0.300 nan 8.360 nan 0.000 0.446 94 Q N 2.404 122.220 119.800 0.027 0.000 2.337 94 Q HA 0.394 4.734 4.340 0.001 0.000 0.266 94 Q C -0.850 175.159 176.000 0.015 0.000 1.023 94 Q CA -0.747 55.069 55.803 0.022 0.000 0.829 94 Q CB 2.222 30.972 28.738 0.020 0.000 1.306 94 Q HN 0.729 nan 8.270 nan 0.000 0.449 95 T N -1.782 112.780 114.554 0.013 0.000 2.883 95 T HA 0.923 5.274 4.350 0.001 0.000 0.296 95 T C -0.301 174.404 174.700 0.008 0.000 1.117 95 T CA -0.788 61.319 62.100 0.010 0.000 1.006 95 T CB 2.136 71.010 68.868 0.011 0.000 1.191 95 T HN 0.726 nan 8.240 nan 0.000 0.508 96 G N -0.880 107.924 108.800 0.006 0.000 2.655 96 G HA2 0.644 4.605 3.960 0.001 0.000 0.296 96 G HA3 0.644 4.605 3.960 0.001 0.000 0.296 96 G C -0.565 174.337 174.900 0.004 0.000 1.485 96 G CA -0.249 44.854 45.100 0.005 0.000 0.869 96 G HN 1.040 nan 8.290 nan 0.000 0.540 97 G N 0.000 108.802 108.800 0.004 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 97 G CA 0.000 45.102 45.100 0.003 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925