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 2phe_1_A DATA FIRST_RESID 61 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 61 A HA 0.000 nan 4.320 nan 0.000 0.244 61 A C 0.000 177.313 177.584 -0.451 0.000 1.274 61 A CA 0.000 51.833 52.037 -0.340 0.000 0.836 61 A CB 0.000 18.759 19.000 -0.402 0.000 0.831 62 M N 2.783 122.027 119.600 -0.594 0.000 2.124 62 M HA 0.655 5.164 4.480 0.048 0.000 0.280 62 M C -1.994 174.018 176.300 -0.480 0.000 0.954 62 M CA -0.343 54.693 55.300 -0.440 0.000 0.958 62 M CB 0.511 32.959 32.600 -0.253 0.000 1.611 62 M HN 0.634 nan 8.290 nan 0.000 0.449 63 F N 1.627 121.561 119.950 -0.026 0.000 2.457 63 F HA 0.609 5.160 4.527 0.041 0.000 0.330 63 F C 0.149 175.901 175.800 -0.081 0.000 1.069 63 F CA -0.478 57.502 58.000 -0.035 0.000 1.009 63 F CB 1.051 40.020 39.000 -0.050 0.000 1.276 63 F HN 0.483 nan 8.300 nan 0.000 0.492 64 Q N 1.340 121.162 119.800 0.037 0.000 2.323 64 Q HA 0.525 4.894 4.340 0.048 0.000 0.271 64 Q C -0.458 175.438 176.000 -0.172 0.000 1.048 64 Q CA -0.429 55.205 55.803 -0.281 0.000 0.792 64 Q CB 1.820 30.259 28.738 -0.498 0.000 1.280 64 Q HN 0.796 nan 8.270 nan 0.000 0.441 65 I N -0.245 120.207 120.570 -0.196 0.000 4.154 65 I HA 0.686 4.885 4.170 0.048 0.000 0.334 65 I C 0.442 176.481 176.117 -0.130 0.000 1.371 65 I CA -0.215 61.016 61.300 -0.114 0.000 1.110 65 I CB 1.147 39.111 38.000 -0.059 0.000 1.085 65 I HN 0.526 nan 8.210 nan 0.000 0.398 66 G N 1.322 109.999 108.800 -0.205 0.000 2.356 66 G HA2 0.188 4.177 3.960 0.048 0.000 0.294 66 G HA3 0.188 4.177 3.960 0.048 0.000 0.294 66 G C -1.774 172.992 174.900 -0.223 0.000 1.423 66 G CA -0.968 44.031 45.100 -0.168 0.000 0.806 66 G HN 0.137 nan 8.290 nan 0.000 0.527 67 K N 0.652 120.963 120.400 -0.148 0.000 2.447 67 K HA 0.292 4.641 4.320 0.048 0.000 0.281 67 K C 0.937 177.464 176.600 -0.122 0.000 1.031 67 K CA 0.050 56.260 56.287 -0.127 0.000 1.019 67 K CB -0.033 32.418 32.500 -0.082 0.000 0.918 67 K HN 0.529 nan 8.250 nan 0.000 0.476 68 M N 0.966 120.524 119.600 -0.071 0.000 2.856 68 M HA -0.239 4.270 4.480 0.048 0.000 0.189 68 M C -0.861 175.456 176.300 0.027 0.000 0.612 68 M CA 1.156 56.444 55.300 -0.020 0.000 0.673 68 M CB -1.702 30.753 32.600 -0.242 0.000 2.440 68 M HN 0.596 nan 8.290 nan 0.000 0.437 69 R N -0.197 120.252 120.500 -0.086 0.000 2.422 69 R HA 0.664 5.034 4.340 0.048 0.000 0.307 69 R C -1.155 174.995 176.300 -0.251 0.000 1.004 69 R CA -0.086 55.981 56.100 -0.055 0.000 0.882 69 R CB 1.023 31.276 30.300 -0.078 0.000 1.164 69 R HN 0.047 nan 8.270 nan 0.000 0.489 70 Y N 0.468 120.660 120.300 -0.180 0.000 2.598 70 Y HA 0.585 5.160 4.550 0.042 0.000 0.340 70 Y C -0.100 175.640 175.900 -0.266 0.000 1.038 70 Y CA -1.168 56.709 58.100 -0.372 0.000 1.100 70 Y CB 1.812 39.728 38.460 -0.905 0.000 1.281 70 Y HN 0.076 nan 8.280 nan 0.000 0.488 71 V N 1.842 121.753 119.914 -0.006 0.000 2.334 71 V HA 0.330 4.479 4.120 0.048 0.000 0.281 71 V C -0.728 175.400 176.094 0.057 0.000 1.016 71 V CA -1.006 61.343 62.300 0.082 0.000 0.832 71 V CB 0.946 32.883 31.823 0.190 0.000 0.999 71 V HN 0.805 nan 8.190 nan 0.000 0.439 72 S N 4.556 120.299 115.700 0.073 0.000 2.439 72 S HA 0.584 5.083 4.470 0.048 0.000 0.282 72 S C -0.248 174.385 174.600 0.056 0.000 1.170 72 S CA -0.584 57.662 58.200 0.075 0.000 1.054 72 S CB 1.243 64.552 63.200 0.180 0.000 0.956 72 S HN 0.465 nan 8.310 nan 0.000 0.490 73 V N 5.237 125.168 119.914 0.028 0.000 2.419 73 V HA 0.632 4.781 4.120 0.048 0.000 0.287 73 V C 0.009 176.116 176.094 0.022 0.000 1.017 73 V CA -0.693 61.631 62.300 0.040 0.000 0.844 73 V CB 0.718 32.623 31.823 0.136 0.000 1.011 73 V HN 1.019 nan 8.190 nan 0.000 0.429 74 R N 1.603 122.130 120.500 0.045 0.000 2.733 74 R HA 0.608 4.977 4.340 0.048 0.000 0.272 74 R C -1.355 175.004 176.300 0.099 0.000 1.029 74 R CA -0.970 55.166 56.100 0.061 0.000 0.888 74 R CB 1.569 31.914 30.300 0.075 0.000 1.251 74 R HN 0.507 nan 8.270 nan 0.000 0.464 75 D N 0.463 120.915 120.400 0.087 0.000 2.390 75 D HA 0.211 4.880 4.640 0.048 0.000 0.249 75 D C -1.442 174.955 176.300 0.162 0.000 1.144 75 D CA 0.249 54.304 54.000 0.092 0.000 0.880 75 D CB 0.529 41.351 40.800 0.037 0.000 1.182 75 D HN 0.391 nan 8.370 nan 0.000 0.451 76 F N 4.127 124.078 119.950 0.001 0.000 2.653 76 F HA 0.280 4.849 4.527 0.070 0.000 0.327 76 F C 0.697 176.499 175.800 0.003 0.000 1.195 76 F CA -0.542 57.460 58.000 0.003 0.000 0.993 76 F CB 1.016 40.020 39.000 0.006 0.000 1.259 76 F HN 0.608 nan 8.300 nan 0.000 0.478 77 K N 2.662 122.959 120.400 -0.171 0.000 10.479 77 K HA -0.256 4.093 4.320 0.048 0.000 0.489 77 K C 0.833 177.431 176.600 -0.003 0.000 0.452 77 K CA 1.845 58.092 56.287 -0.067 0.000 1.755 77 K CB -1.509 31.033 32.500 0.069 0.000 0.798 77 K HN 0.860 nan 8.250 nan 0.000 1.199 78 G N 1.739 110.570 108.800 0.052 0.000 5.021 78 G HA2 0.368 4.357 3.960 0.048 0.000 0.254 78 G HA3 0.368 4.357 3.960 0.048 0.000 0.254 78 G C -0.731 174.201 174.900 0.054 0.000 0.932 78 G CA 0.165 45.289 45.100 0.039 0.000 0.743 78 G HN 0.206 nan 8.290 nan 0.000 0.441 79 K N -0.446 120.002 120.400 0.080 0.000 2.578 79 K HA 0.533 4.882 4.320 0.048 0.000 0.287 79 K C -1.203 175.447 176.600 0.084 0.000 1.010 79 K CA -0.639 55.692 56.287 0.072 0.000 0.889 79 K CB 2.308 34.850 32.500 0.070 0.000 1.514 79 K HN -0.107 nan 8.250 nan 0.000 0.424 80 V N 2.921 122.865 119.914 0.051 0.000 2.408 80 V HA 0.203 4.352 4.120 0.048 0.000 0.267 80 V C -0.038 176.072 176.094 0.026 0.000 1.047 80 V CA -0.518 61.804 62.300 0.037 0.000 0.937 80 V CB 0.781 32.601 31.823 -0.005 0.000 0.999 80 V HN 0.524 nan 8.190 nan 0.000 0.472 81 L N 7.923 129.175 121.223 0.048 0.000 2.363 81 L HA 0.459 4.828 4.340 0.048 0.000 0.286 81 L C -0.226 176.628 176.870 -0.027 0.000 1.106 81 L CA 0.563 55.395 54.840 -0.013 0.000 0.859 81 L CB -0.065 41.969 42.059 -0.041 0.000 1.223 81 L HN 0.549 nan 8.230 nan 0.000 0.446 82 I N 4.499 125.041 120.570 -0.048 0.000 2.347 82 I HA 0.301 4.500 4.170 0.048 0.000 0.283 82 I C -0.682 175.421 176.117 -0.024 0.000 1.058 82 I CA -0.328 60.940 61.300 -0.055 0.000 1.202 82 I CB 0.913 38.831 38.000 -0.137 0.000 1.386 82 I HN 0.536 nan 8.210 nan 0.000 0.475 83 D N 6.790 127.196 120.400 0.010 0.000 2.408 83 D HA 0.477 5.146 4.640 0.048 0.000 0.243 83 D C -0.581 175.770 176.300 0.086 0.000 1.075 83 D CA -0.340 53.682 54.000 0.037 0.000 0.832 83 D CB 1.432 42.248 40.800 0.026 0.000 1.162 83 D HN 0.333 nan 8.370 nan 0.000 0.515 84 I N 4.500 125.120 120.570 0.083 0.000 2.307 84 I HA 0.407 4.606 4.170 0.048 0.000 0.287 84 I C 0.253 176.442 176.117 0.120 0.000 1.054 84 I CA -0.375 60.983 61.300 0.098 0.000 1.218 84 I CB 0.644 38.691 38.000 0.078 0.000 1.398 84 I HN 0.235 nan 8.210 nan 0.000 0.475 85 R N 5.054 125.666 120.500 0.186 0.000 2.764 85 R HA 0.297 4.666 4.340 0.048 0.000 0.270 85 R C -0.807 175.669 176.300 0.293 0.000 1.014 85 R CA -0.773 55.451 56.100 0.207 0.000 0.904 85 R CB 2.080 32.497 30.300 0.195 0.000 1.236 85 R HN 0.646 nan 8.270 nan 0.000 0.466 86 E N 1.873 122.208 120.200 0.224 0.000 2.413 86 E HA -0.034 4.345 4.350 0.048 0.000 0.263 86 E C -1.252 175.526 176.600 0.297 0.000 1.015 86 E CA 0.183 56.697 56.400 0.189 0.000 0.916 86 E CB 0.564 30.321 29.700 0.094 0.000 0.947 86 E HN 0.346 nan 8.360 nan 0.000 0.440 87 Y N 2.110 122.411 120.300 0.001 0.000 2.328 87 Y HA 0.269 4.841 4.550 0.036 0.000 0.337 87 Y C -0.889 174.928 175.900 -0.138 0.000 0.966 87 Y CA -0.873 57.233 58.100 0.010 0.000 1.136 87 Y CB 0.934 39.401 38.460 0.011 0.000 1.170 87 Y HN 0.576 nan 8.280 nan 0.000 0.470 88 W N 4.558 125.856 121.300 -0.003 0.000 2.509 88 W HA 0.553 5.237 4.660 0.040 0.000 0.351 88 W C 0.021 176.518 176.519 -0.036 0.000 1.107 88 W CA -0.929 56.414 57.345 -0.003 0.000 1.264 88 W CB 1.093 30.535 29.460 -0.029 0.000 1.312 88 W HN 0.292 nan 8.180 nan 0.000 0.608 89 M N 2.999 122.745 119.600 0.244 0.000 2.211 89 M HA 0.080 4.589 4.480 0.048 0.000 0.356 89 M C -0.009 176.350 176.300 0.098 0.000 1.216 89 M CA -0.006 55.367 55.300 0.122 0.000 1.134 89 M CB 0.485 33.145 32.600 0.100 0.000 1.564 89 M HN 0.373 nan 8.290 nan 0.000 0.463 90 D N 5.162 125.588 120.400 0.043 0.000 2.302 90 D HA 0.200 4.869 4.640 0.048 0.000 0.248 90 D C -1.985 174.327 176.300 0.020 0.000 1.094 90 D CA -1.589 52.422 54.000 0.020 0.000 0.897 90 D CB 1.641 42.440 40.800 -0.001 0.000 1.200 90 D HN 0.378 nan 8.370 nan 0.000 0.429 91 P HA -0.155 nan 4.420 nan 0.000 0.217 91 P C 0.647 177.952 177.300 0.008 0.000 1.148 91 P CA 1.310 64.415 63.100 0.009 0.000 0.834 91 P CB 0.449 32.149 31.700 -0.001 0.000 0.783 92 E N -1.804 118.398 120.200 0.004 0.000 2.021 92 E HA 0.108 4.487 4.350 0.048 0.000 0.189 92 E C 1.834 178.436 176.600 0.004 0.000 0.980 92 E CA 1.749 58.150 56.400 0.002 0.000 0.803 92 E CB -0.694 29.005 29.700 -0.002 0.000 0.766 92 E HN 0.281 nan 8.360 nan 0.000 0.449 93 G N -0.923 107.880 108.800 0.004 0.000 4.248 93 G HA2 -0.048 3.941 3.960 0.048 0.000 0.218 93 G HA3 -0.048 3.941 3.960 0.048 0.000 0.218 93 G C -0.152 174.748 174.900 -0.001 0.000 0.790 93 G CA -0.356 44.747 45.100 0.004 0.000 0.844 93 G HN 0.130 nan 8.290 nan 0.000 0.588 94 E N 0.568 120.766 120.200 -0.004 0.000 2.620 94 E HA 0.779 5.158 4.350 0.048 0.000 0.255 94 E C 0.348 176.942 176.600 -0.010 0.000 1.346 94 E CA 0.015 56.409 56.400 -0.010 0.000 1.013 94 E CB 0.586 30.279 29.700 -0.011 0.000 1.131 94 E HN 0.094 nan 8.360 nan 0.000 0.608 95 M N 0.179 119.771 119.600 -0.012 0.000 2.457 95 M HA 0.486 4.995 4.480 0.048 0.000 0.300 95 M C -0.873 175.344 176.300 -0.139 0.000 1.141 95 M CA -0.919 54.376 55.300 -0.009 0.000 0.901 95 M CB 1.840 34.457 32.600 0.029 0.000 1.687 95 M HN 0.252 nan 8.290 nan 0.000 0.449 96 K N 2.169 122.325 120.400 -0.406 0.000 2.536 96 K HA 0.677 5.026 4.320 0.048 0.000 0.269 96 K C -2.722 173.333 176.600 -0.909 0.000 0.965 96 K CA -1.682 54.150 56.287 -0.758 0.000 0.860 96 K CB 2.342 34.666 32.500 -0.294 0.000 1.423 96 K HN 0.289 nan 8.250 nan 0.000 0.438 97 P HA 0.084 nan 4.420 nan 0.000 0.269 97 P C -0.039 177.254 177.300 -0.012 0.000 1.215 97 P CA 0.060 62.968 63.100 -0.320 0.000 0.780 97 P CB 0.833 32.469 31.700 -0.106 0.000 0.898 98 G N 2.078 110.991 108.800 0.188 0.000 3.223 98 G HA2 0.120 4.109 3.960 0.048 0.000 0.198 98 G HA3 0.120 4.109 3.960 0.048 0.000 0.198 98 G C 0.997 175.965 174.900 0.114 0.000 1.980 98 G CA 0.058 45.297 45.100 0.232 0.000 0.828 98 G HN 0.335 nan 8.290 nan 0.000 0.680 99 R N -0.395 120.190 120.500 0.141 0.000 2.302 99 R HA 0.216 4.585 4.340 0.048 0.000 0.187 99 R C 0.379 176.734 176.300 0.091 0.000 0.904 99 R CA 0.095 56.244 56.100 0.083 0.000 1.105 99 R CB -0.250 30.083 30.300 0.056 0.000 1.239 99 R HN 0.254 nan 8.270 nan 0.000 0.620 100 K N 1.588 122.060 120.400 0.121 0.000 2.294 100 K HA 0.382 4.731 4.320 0.048 0.000 0.288 100 K C 0.154 176.813 176.600 0.098 0.000 1.072 100 K CA 0.199 56.546 56.287 0.100 0.000 0.960 100 K CB 0.586 33.149 32.500 0.105 0.000 1.043 100 K HN 0.271 nan 8.250 nan 0.000 0.455 101 G N 2.161 111.007 108.800 0.077 0.000 2.338 101 G HA2 0.433 4.422 3.960 0.048 0.000 0.295 101 G HA3 0.433 4.422 3.960 0.048 0.000 0.295 101 G C -2.009 172.925 174.900 0.058 0.000 1.461 101 G CA -0.796 44.350 45.100 0.078 0.000 0.817 101 G HN 0.471 nan 8.290 nan 0.000 0.556 102 I N 0.055 120.659 120.570 0.057 0.000 2.752 102 I HA 0.588 4.787 4.170 0.048 0.000 0.295 102 I C -0.359 175.784 176.117 0.043 0.000 1.219 102 I CA -0.708 60.618 61.300 0.044 0.000 1.030 102 I CB 2.226 40.252 38.000 0.044 0.000 1.259 102 I HN 0.540 nan 8.210 nan 0.000 0.423 103 S N 7.150 122.866 115.700 0.026 0.000 2.537 103 S HA 0.495 4.994 4.470 0.048 0.000 0.275 103 S C -0.356 174.265 174.600 0.035 0.000 1.272 103 S CA -0.612 57.597 58.200 0.015 0.000 1.050 103 S CB 0.952 64.141 63.200 -0.017 0.000 0.961 103 S HN 0.407 nan 8.310 nan 0.000 0.496 104 L N 3.651 124.899 121.223 0.042 0.000 2.268 104 L HA 0.273 4.642 4.340 0.048 0.000 0.289 104 L C 0.817 177.729 176.870 0.071 0.000 1.064 104 L CA -0.515 54.378 54.840 0.088 0.000 0.824 104 L CB 0.182 42.325 42.059 0.140 0.000 1.202 104 L HN 0.657 nan 8.230 nan 0.000 0.433 105 N N 5.145 123.894 118.700 0.081 0.000 2.454 105 N HA 0.026 4.795 4.740 0.048 0.000 0.254 105 N C -1.726 173.851 175.510 0.111 0.000 1.228 105 N CA -1.079 52.014 53.050 0.071 0.000 0.900 105 N CB 1.651 40.176 38.487 0.062 0.000 1.089 105 N HN 0.233 nan 8.380 nan 0.000 0.449 106 P HA -0.160 nan 4.420 nan 0.000 0.217 106 P C 0.688 178.087 177.300 0.165 0.000 1.151 106 P CA 1.430 64.599 63.100 0.114 0.000 0.849 106 P CB 0.323 32.064 31.700 0.069 0.000 0.787 107 E N -0.615 119.654 120.200 0.114 0.000 2.112 107 E HA -0.122 4.257 4.350 0.048 0.000 0.190 107 E C 2.092 178.750 176.600 0.097 0.000 0.979 107 E CA 0.933 57.389 56.400 0.093 0.000 0.814 107 E CB -0.514 29.222 29.700 0.060 0.000 0.762 107 E HN 0.445 nan 8.360 nan 0.000 0.460 108 Q N -0.074 119.793 119.800 0.112 0.000 2.167 108 Q HA -0.103 4.266 4.340 0.048 0.000 0.202 108 Q C 1.900 177.986 176.000 0.143 0.000 0.970 108 Q CA 0.777 56.641 55.803 0.102 0.000 0.855 108 Q CB -0.188 28.609 28.738 0.097 0.000 0.911 108 Q HN 0.429 nan 8.270 nan 0.000 0.438 109 W N 0.418 121.716 121.300 -0.004 0.000 2.335 109 W HA -0.248 4.420 4.660 0.014 0.000 0.311 109 W C 2.137 178.648 176.519 -0.013 0.000 1.213 109 W CA 1.585 58.924 57.345 -0.009 0.000 1.274 109 W CB -0.140 29.315 29.460 -0.008 0.000 1.148 109 W HN 0.131 nan 8.180 nan 0.000 0.498 110 S N 0.386 116.043 115.700 -0.071 0.000 2.345 110 S HA -0.233 4.266 4.470 0.048 0.000 0.220 110 S C 1.773 176.268 174.600 -0.175 0.000 1.031 110 S CA 1.749 59.834 58.200 -0.193 0.000 0.996 110 S CB -0.424 62.748 63.200 -0.047 0.000 0.882 110 S HN 0.407 nan 8.310 nan 0.000 0.445 111 Q N 0.194 119.944 119.800 -0.082 0.000 2.096 111 Q HA -0.155 4.214 4.340 0.048 0.000 0.204 111 Q C 2.205 178.147 176.000 -0.097 0.000 0.982 111 Q CA 1.662 57.424 55.803 -0.068 0.000 0.850 111 Q CB -0.361 28.363 28.738 -0.024 0.000 0.901 111 Q HN 0.456 nan 8.270 nan 0.000 0.422 112 L N 1.215 122.373 121.223 -0.109 0.000 2.017 112 L HA -0.200 4.169 4.340 0.048 0.000 0.208 112 L C 1.852 178.603 176.870 -0.199 0.000 1.073 112 L CA 1.892 56.660 54.840 -0.120 0.000 0.745 112 L CB -0.253 41.760 42.059 -0.077 0.000 0.894 112 L HN -0.005 nan 8.230 nan 0.000 0.432 113 K N -0.462 119.731 120.400 -0.346 0.000 2.097 113 K HA -0.187 4.162 4.320 0.048 0.000 0.206 113 K C 1.946 178.412 176.600 -0.224 0.000 1.049 113 K CA 1.911 57.975 56.287 -0.371 0.000 0.933 113 K CB -0.163 32.000 32.500 -0.561 0.000 0.717 113 K HN 0.514 nan 8.250 nan 0.000 0.442 114 E N 0.346 120.437 120.200 -0.182 0.000 2.152 114 E HA -0.119 4.260 4.350 0.048 0.000 0.192 114 E C 1.972 178.517 176.600 -0.092 0.000 0.983 114 E CA 0.579 56.906 56.400 -0.121 0.000 0.818 114 E CB 0.188 29.829 29.700 -0.098 0.000 0.758 114 E HN 0.222 nan 8.360 nan 0.000 0.467 115 Q N 0.223 119.969 119.800 -0.090 0.000 2.389 115 Q HA 0.013 4.382 4.340 0.048 0.000 0.204 115 Q C 2.138 178.099 176.000 -0.065 0.000 0.944 115 Q CA 0.350 56.114 55.803 -0.065 0.000 0.908 115 Q CB 0.207 28.913 28.738 -0.053 0.000 1.002 115 Q HN 0.419 nan 8.270 nan 0.000 0.493 116 I N 0.867 121.386 120.570 -0.085 0.000 2.185 116 I HA -0.350 3.849 4.170 0.048 0.000 0.246 116 I C 2.008 178.090 176.117 -0.059 0.000 1.088 116 I CA 1.270 62.523 61.300 -0.077 0.000 1.347 116 I CB -0.229 37.709 38.000 -0.102 0.000 1.041 116 I HN 0.108 nan 8.210 nan 0.000 0.415 117 S N -0.119 115.545 115.700 -0.059 0.000 2.383 117 S HA -0.235 4.264 4.470 0.048 0.000 0.229 117 S C 1.697 176.275 174.600 -0.037 0.000 1.030 117 S CA 1.534 59.706 58.200 -0.047 0.000 1.002 117 S CB -0.281 62.892 63.200 -0.046 0.000 0.829 117 S HN 0.488 nan 8.310 nan 0.000 0.467 118 D N 1.032 121.410 120.400 -0.037 0.000 2.183 118 D HA 0.120 4.790 4.640 0.048 0.000 0.205 118 D C 1.861 178.145 176.300 -0.026 0.000 0.962 118 D CA 0.437 54.420 54.000 -0.029 0.000 0.849 118 D CB -0.081 40.703 40.800 -0.027 0.000 0.978 118 D HN 0.322 nan 8.370 nan 0.000 0.488 119 I N 0.694 121.246 120.570 -0.030 0.000 2.142 119 I HA -0.259 3.940 4.170 0.048 0.000 0.240 119 I C 2.124 178.227 176.117 -0.024 0.000 1.078 119 I CA 1.317 62.602 61.300 -0.026 0.000 1.343 119 I CB -0.222 37.760 38.000 -0.029 0.000 1.046 119 I HN -0.064 nan 8.210 nan 0.000 0.405 120 D N 0.688 121.072 120.400 -0.028 0.000 2.149 120 D HA -0.260 4.409 4.640 0.048 0.000 0.198 120 D C 1.769 178.056 176.300 -0.021 0.000 0.990 120 D CA 1.446 55.430 54.000 -0.026 0.000 0.839 120 D CB 0.021 40.803 40.800 -0.030 0.000 0.948 120 D HN 0.273 nan 8.370 nan 0.000 0.460 121 D N -1.124 119.263 120.400 -0.022 0.000 2.144 121 D HA -0.061 4.608 4.640 0.048 0.000 0.200 121 D C 1.881 178.172 176.300 -0.015 0.000 0.978 121 D CA 1.241 55.230 54.000 -0.018 0.000 0.833 121 D CB -0.045 40.743 40.800 -0.019 0.000 0.961 121 D HN 0.250 nan 8.370 nan 0.000 0.470 122 A N -0.335 122.476 122.820 -0.015 0.000 1.968 122 A HA -0.058 4.291 4.320 0.048 0.000 0.217 122 A C 2.332 179.910 177.584 -0.011 0.000 1.169 122 A CA 1.002 53.031 52.037 -0.012 0.000 0.638 122 A CB -0.550 18.443 19.000 -0.012 0.000 0.812 122 A HN 0.199 nan 8.150 nan 0.000 0.446 123 V N 0.151 120.058 119.914 -0.012 0.000 2.343 123 V HA -0.256 3.893 4.120 0.048 0.000 0.247 123 V C 2.468 178.556 176.094 -0.010 0.000 1.051 123 V CA 2.183 64.477 62.300 -0.011 0.000 1.036 123 V CB -0.832 30.984 31.823 -0.013 0.000 0.654 123 V HN 0.530 nan 8.190 nan 0.000 0.451 124 R N -0.154 120.339 120.500 -0.011 0.000 2.280 124 R HA -0.017 4.352 4.340 0.048 0.000 0.207 124 R C 1.980 178.275 176.300 -0.009 0.000 1.043 124 R CA 0.581 56.675 56.100 -0.010 0.000 1.006 124 R CB -0.141 30.152 30.300 -0.012 0.000 0.885 124 R HN 0.464 nan 8.270 nan 0.000 0.467 125 K N -0.029 120.366 120.400 -0.009 0.000 2.404 125 K HA 0.164 4.513 4.320 0.048 0.000 0.194 125 K C 0.215 176.811 176.600 -0.006 0.000 1.023 125 K CA 0.273 56.556 56.287 -0.008 0.000 1.094 125 K CB 0.433 32.928 32.500 -0.008 0.000 0.841 125 K HN 0.035 nan 8.250 nan 0.000 0.523 126 L N 0.000 121.219 121.223 -0.006 0.000 2.949 126 L HA 0.000 4.369 4.340 0.048 0.000 0.249 126 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 126 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502