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_B 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 0.000 177.099 177.584 -0.808 0.000 1.274 61 A CA 0.000 51.711 52.037 -0.544 0.000 0.836 61 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 62 M N 1.612 120.718 119.600 -0.823 0.000 2.111 62 M HA 0.498 4.991 4.480 0.022 0.000 0.351 62 M C -1.468 174.440 176.300 -0.653 0.000 1.214 62 M CA -0.201 54.729 55.300 -0.617 0.000 1.120 62 M CB -0.790 31.505 32.600 -0.508 0.000 1.443 62 M HN 0.246 nan 8.290 nan 0.000 0.429 63 F N 1.537 121.473 119.950 -0.024 0.000 2.388 63 F HA 0.373 4.907 4.527 0.012 0.000 0.358 63 F C 0.884 176.751 175.800 0.112 0.000 1.122 63 F CA -0.845 57.171 58.000 0.026 0.000 1.056 63 F CB 0.861 39.869 39.000 0.013 0.000 1.155 63 F HN 0.487 nan 8.300 nan 0.000 0.461 64 Q N 4.505 124.487 119.800 0.304 0.000 2.286 64 Q HA 0.257 4.610 4.340 0.022 0.000 0.267 64 Q C 0.556 176.632 176.000 0.126 0.000 1.028 64 Q CA 0.095 56.080 55.803 0.304 0.000 0.901 64 Q CB 0.648 29.569 28.738 0.306 0.000 1.183 64 Q HN 0.894 nan 8.270 nan 0.000 0.392 65 I N 0.762 121.340 120.570 0.013 0.000 4.154 65 I HA 0.594 4.777 4.170 0.022 0.000 0.334 65 I C 0.479 176.559 176.117 -0.060 0.000 1.371 65 I CA -0.129 61.173 61.300 0.003 0.000 1.110 65 I CB 0.803 38.820 38.000 0.029 0.000 1.085 65 I HN 0.614 nan 8.210 nan 0.000 0.398 66 G N 1.100 109.814 108.800 -0.143 0.000 2.335 66 G HA2 0.274 4.247 3.960 0.022 0.000 0.291 66 G HA3 0.274 4.247 3.960 0.022 0.000 0.291 66 G C -1.800 172.955 174.900 -0.242 0.000 1.261 66 G CA -1.043 43.969 45.100 -0.148 0.000 0.871 66 G HN 0.001 nan 8.290 nan 0.000 0.491 67 K N 0.996 121.285 120.400 -0.185 0.000 2.285 67 K HA 0.573 4.907 4.320 0.022 0.000 0.286 67 K C 0.743 177.168 176.600 -0.293 0.000 1.072 67 K CA -0.359 55.820 56.287 -0.179 0.000 0.913 67 K CB 0.744 33.204 32.500 -0.067 0.000 1.067 67 K HN 0.450 nan 8.250 nan 0.000 0.479 68 M N 0.037 119.392 119.600 -0.409 0.000 2.907 68 M HA -0.248 4.245 4.480 0.022 0.000 0.186 68 M C -0.746 175.161 176.300 -0.655 0.000 0.631 68 M CA 1.026 56.028 55.300 -0.496 0.000 0.700 68 M CB -1.721 30.518 32.600 -0.602 0.000 2.523 68 M HN 0.494 nan 8.290 nan 0.000 0.323 69 R N -0.051 119.972 120.500 -0.795 0.000 2.409 69 R HA 0.706 5.059 4.340 0.022 0.000 0.313 69 R C -1.254 174.636 176.300 -0.684 0.000 0.953 69 R CA -0.028 55.758 56.100 -0.524 0.000 0.849 69 R CB 0.996 31.129 30.300 -0.278 0.000 1.171 69 R HN 0.097 nan 8.270 nan 0.000 0.458 70 Y N 0.772 121.103 120.300 0.051 0.000 2.457 70 Y HA 0.421 4.992 4.550 0.036 0.000 0.343 70 Y C -0.282 175.663 175.900 0.075 0.000 0.994 70 Y CA -1.217 56.882 58.100 -0.002 0.000 1.031 70 Y CB 1.751 40.076 38.460 -0.225 0.000 1.246 70 Y HN 0.109 nan 8.280 nan 0.000 0.449 71 V N 2.438 122.489 119.914 0.229 0.000 2.408 71 V HA 0.292 4.425 4.120 0.022 0.000 0.267 71 V C -0.035 176.166 176.094 0.178 0.000 1.047 71 V CA -0.223 62.197 62.300 0.200 0.000 0.937 71 V CB 1.153 33.093 31.823 0.195 0.000 0.999 71 V HN 0.782 nan 8.190 nan 0.000 0.472 72 S N 4.920 120.699 115.700 0.133 0.000 2.520 72 S HA 0.456 4.940 4.470 0.022 0.000 0.324 72 S C -0.472 174.157 174.600 0.047 0.000 1.069 72 S CA -0.565 57.670 58.200 0.059 0.000 1.121 72 S CB 0.945 64.211 63.200 0.110 0.000 0.971 72 S HN 0.471 nan 8.310 nan 0.000 0.463 73 V N 7.944 127.883 119.914 0.041 0.000 2.299 73 V HA 0.404 4.537 4.120 0.022 0.000 0.255 73 V C 0.509 176.610 176.094 0.011 0.000 1.100 73 V CA -0.486 61.822 62.300 0.013 0.000 0.938 73 V CB -0.506 31.337 31.823 0.033 0.000 1.139 73 V HN 0.806 nan 8.190 nan 0.000 0.490 74 R N 1.565 122.082 120.500 0.028 0.000 2.740 74 R HA 0.685 5.038 4.340 0.022 0.000 0.282 74 R C -1.084 175.261 176.300 0.075 0.000 0.969 74 R CA -0.912 55.217 56.100 0.048 0.000 0.918 74 R CB 2.088 32.435 30.300 0.078 0.000 1.175 74 R HN 0.452 nan 8.270 nan 0.000 0.464 75 D N 1.844 122.281 120.400 0.063 0.000 2.316 75 D HA 0.130 4.784 4.640 0.022 0.000 0.245 75 D C -1.482 174.882 176.300 0.106 0.000 1.171 75 D CA -0.303 53.739 54.000 0.069 0.000 0.856 75 D CB 0.454 41.269 40.800 0.024 0.000 1.090 75 D HN 0.428 nan 8.370 nan 0.000 0.476 76 F N 4.271 124.219 119.950 -0.004 0.000 2.347 76 F HA 0.297 4.842 4.527 0.030 0.000 0.366 76 F C 0.514 176.314 175.800 0.001 0.000 1.107 76 F CA -0.702 57.297 58.000 -0.000 0.000 1.058 76 F CB 0.533 39.535 39.000 0.002 0.000 1.236 76 F HN 0.519 nan 8.300 nan 0.000 0.456 77 K N 3.967 124.243 120.400 -0.208 0.000 3.069 77 K HA -0.212 4.121 4.320 0.022 0.000 0.267 77 K C 0.658 177.254 176.600 -0.007 0.000 1.082 77 K CA 0.827 57.046 56.287 -0.114 0.000 0.782 77 K CB -1.566 30.904 32.500 -0.051 0.000 1.230 77 K HN 1.227 nan 8.250 nan 0.000 0.488 78 G N -0.078 108.724 108.800 0.003 0.000 2.164 78 G HA2 -0.226 3.747 3.960 0.022 0.000 0.212 78 G HA3 -0.226 3.747 3.960 0.022 0.000 0.212 78 G C -0.536 174.391 174.900 0.045 0.000 1.031 78 G CA 0.035 45.146 45.100 0.019 0.000 0.730 78 G HN 0.059 nan 8.290 nan 0.000 0.501 79 K N 0.557 121.001 120.400 0.073 0.000 2.668 79 K HA 0.427 4.760 4.320 0.022 0.000 0.246 79 K C 0.126 176.774 176.600 0.080 0.000 0.976 79 K CA -0.630 55.705 56.287 0.080 0.000 0.902 79 K CB 2.036 34.598 32.500 0.103 0.000 1.172 79 K HN 0.195 nan 8.250 nan 0.000 0.452 80 V N 5.263 125.205 119.914 0.046 0.000 2.409 80 V HA 0.117 4.250 4.120 0.022 0.000 0.270 80 V C 0.488 176.589 176.094 0.012 0.000 1.019 80 V CA -0.057 62.259 62.300 0.026 0.000 1.066 80 V CB -0.405 31.419 31.823 0.002 0.000 1.021 80 V HN 0.440 nan 8.190 nan 0.000 0.476 81 L N 6.132 127.366 121.223 0.020 0.000 2.313 81 L HA 0.544 4.897 4.340 0.022 0.000 0.283 81 L C -0.330 176.517 176.870 -0.039 0.000 1.013 81 L CA -0.713 54.124 54.840 -0.004 0.000 0.816 81 L CB 1.959 44.020 42.059 0.004 0.000 1.236 81 L HN 0.439 nan 8.230 nan 0.000 0.419 82 I N 2.248 122.769 120.570 -0.082 0.000 2.241 82 I HA 0.065 4.248 4.170 0.022 0.000 0.294 82 I C 0.069 176.163 176.117 -0.038 0.000 1.145 82 I CA 0.125 61.344 61.300 -0.134 0.000 1.261 82 I CB 0.093 37.888 38.000 -0.341 0.000 1.475 82 I HN 0.440 nan 8.210 nan 0.000 0.533 83 D N 6.338 126.737 120.400 -0.001 0.000 2.365 83 D HA 0.268 4.921 4.640 0.022 0.000 0.237 83 D C -0.062 176.278 176.300 0.067 0.000 1.190 83 D CA -0.151 53.864 54.000 0.025 0.000 0.867 83 D CB 0.565 41.379 40.800 0.023 0.000 1.050 83 D HN 0.334 nan 8.370 nan 0.000 0.491 84 I N 4.768 125.376 120.570 0.062 0.000 2.269 84 I HA 0.297 4.481 4.170 0.022 0.000 0.293 84 I C 0.695 176.848 176.117 0.060 0.000 1.106 84 I CA -0.296 61.053 61.300 0.082 0.000 1.248 84 I CB 0.266 38.317 38.000 0.084 0.000 1.444 84 I HN 0.232 nan 8.210 nan 0.000 0.497 85 R N 4.887 125.439 120.500 0.086 0.000 2.888 85 R HA 0.429 4.782 4.340 0.022 0.000 0.264 85 R C -0.699 175.603 176.300 0.002 0.000 1.045 85 R CA -0.748 55.354 56.100 0.003 0.000 0.962 85 R CB 2.038 32.285 30.300 -0.088 0.000 1.210 85 R HN 0.606 nan 8.270 nan 0.000 0.479 86 E N 0.973 121.089 120.200 -0.140 0.000 2.319 86 E HA 0.188 4.551 4.350 0.022 0.000 0.268 86 E C -1.325 175.028 176.600 -0.412 0.000 1.050 86 E CA -0.440 55.794 56.400 -0.277 0.000 0.878 86 E CB 1.174 30.643 29.700 -0.386 0.000 1.066 86 E HN 0.395 nan 8.360 nan 0.000 0.406 87 Y N 0.591 120.623 120.300 -0.447 0.000 2.329 87 Y HA 0.289 4.846 4.550 0.010 0.000 0.328 87 Y C -1.225 174.451 175.900 -0.373 0.000 0.992 87 Y CA -0.682 57.281 58.100 -0.229 0.000 1.151 87 Y CB 1.290 39.804 38.460 0.090 0.000 1.150 87 Y HN 0.527 nan 8.280 nan 0.000 0.450 88 W N 4.955 126.354 121.300 0.165 0.000 2.520 88 W HA 0.579 5.255 4.660 0.027 0.000 0.323 88 W C -0.043 176.541 176.519 0.108 0.000 1.062 88 W CA -1.041 56.373 57.345 0.116 0.000 1.215 88 W CB 1.341 30.833 29.460 0.053 0.000 1.340 88 W HN 0.329 nan 8.180 nan 0.000 0.516 89 M N 4.743 124.544 119.600 0.335 0.000 2.200 89 M HA 0.055 4.549 4.480 0.022 0.000 0.355 89 M C -0.004 176.396 176.300 0.167 0.000 1.283 89 M CA -0.100 55.322 55.300 0.203 0.000 1.124 89 M CB 0.315 33.009 32.600 0.157 0.000 1.625 89 M HN 0.563 nan 8.290 nan 0.000 0.463 90 D N 5.587 126.060 120.400 0.123 0.000 2.411 90 D HA 0.320 4.973 4.640 0.022 0.000 0.251 90 D C -2.242 174.095 176.300 0.063 0.000 1.201 90 D CA -1.839 52.214 54.000 0.087 0.000 0.996 90 D CB -0.356 40.488 40.800 0.073 0.000 1.101 90 D HN 0.334 nan 8.370 nan 0.000 0.504 91 P HA -0.053 nan 4.420 nan 0.000 0.228 91 P C 0.574 177.892 177.300 0.030 0.000 1.151 91 P CA 0.994 64.114 63.100 0.033 0.000 0.770 91 P CB 0.234 31.948 31.700 0.023 0.000 0.786 92 E N -1.218 119.002 120.200 0.032 0.000 2.086 92 E HA 0.201 4.564 4.350 0.022 0.000 0.190 92 E C 1.544 178.159 176.600 0.025 0.000 0.975 92 E CA 1.264 57.679 56.400 0.025 0.000 0.813 92 E CB -0.515 29.199 29.700 0.024 0.000 0.768 92 E HN 0.191 nan 8.360 nan 0.000 0.457 93 G N 0.179 108.999 108.800 0.034 0.000 2.174 93 G HA2 -0.132 3.841 3.960 0.022 0.000 0.140 93 G HA3 -0.132 3.841 3.960 0.022 0.000 0.140 93 G C -0.426 174.491 174.900 0.028 0.000 1.031 93 G CA -0.491 44.628 45.100 0.031 0.000 0.728 93 G HN 0.108 nan 8.290 nan 0.000 0.496 94 E N 0.634 120.857 120.200 0.039 0.000 2.202 94 E HA 0.590 4.954 4.350 0.022 0.000 0.272 94 E C 0.018 176.664 176.600 0.076 0.000 0.951 94 E CA -1.000 55.422 56.400 0.037 0.000 0.813 94 E CB 1.163 30.883 29.700 0.034 0.000 1.151 94 E HN 0.061 nan 8.360 nan 0.000 0.398 95 M N 2.600 122.245 119.600 0.074 0.000 2.105 95 M HA 0.248 4.741 4.480 0.022 0.000 0.350 95 M C -0.387 176.085 176.300 0.287 0.000 1.308 95 M CA -0.309 55.091 55.300 0.166 0.000 1.108 95 M CB 0.046 32.694 32.600 0.081 0.000 1.622 95 M HN 0.099 nan 8.290 nan 0.000 0.468 96 K N 4.925 125.465 120.400 0.234 0.000 2.138 96 K HA 0.570 4.904 4.320 0.022 0.000 0.263 96 K C -2.450 174.102 176.600 -0.081 0.000 0.965 96 K CA -1.992 54.376 56.287 0.134 0.000 0.868 96 K CB 1.048 33.609 32.500 0.103 0.000 1.083 96 K HN 0.324 nan 8.250 nan 0.000 0.443 97 P HA 0.024 nan 4.420 nan 0.000 0.271 97 P C 0.251 177.400 177.300 -0.252 0.000 1.226 97 P CA -0.020 62.636 63.100 -0.741 0.000 0.765 97 P CB 0.605 31.943 31.700 -0.604 0.000 0.835 98 G N 3.327 112.023 108.800 -0.172 0.000 2.553 98 G HA2 0.083 4.056 3.960 0.022 0.000 0.278 98 G HA3 0.083 4.056 3.960 0.022 0.000 0.278 98 G C 0.920 175.837 174.900 0.029 0.000 1.349 98 G CA -0.547 44.620 45.100 0.111 0.000 1.037 98 G HN 0.395 nan 8.290 nan 0.000 0.508 99 R N -0.824 119.722 120.500 0.077 0.000 2.210 99 R HA 0.061 4.415 4.340 0.022 0.000 0.203 99 R C 0.368 176.685 176.300 0.028 0.000 1.010 99 R CA 0.394 56.512 56.100 0.031 0.000 1.008 99 R CB 0.105 30.422 30.300 0.030 0.000 0.923 99 R HN 0.285 nan 8.270 nan 0.000 0.469 100 K N 1.089 121.526 120.400 0.061 0.000 2.284 100 K HA 0.352 4.685 4.320 0.022 0.000 0.287 100 K C -0.124 176.487 176.600 0.019 0.000 1.081 100 K CA -0.193 56.123 56.287 0.050 0.000 0.910 100 K CB 1.600 34.152 32.500 0.088 0.000 1.088 100 K HN 0.155 nan 8.250 nan 0.000 0.478 101 G N 2.190 110.993 108.800 0.006 0.000 2.313 101 G HA2 0.350 4.323 3.960 0.022 0.000 0.296 101 G HA3 0.350 4.323 3.960 0.022 0.000 0.296 101 G C -2.058 172.842 174.900 -0.000 0.000 1.356 101 G CA -0.811 44.288 45.100 -0.001 0.000 0.833 101 G HN 0.497 nan 8.290 nan 0.000 0.552 102 I N -0.014 120.561 120.570 0.008 0.000 2.656 102 I HA 0.589 4.772 4.170 0.022 0.000 0.292 102 I C -0.646 175.477 176.117 0.011 0.000 1.144 102 I CA -0.805 60.500 61.300 0.008 0.000 1.038 102 I CB 2.217 40.230 38.000 0.022 0.000 1.244 102 I HN 0.460 nan 8.210 nan 0.000 0.420 103 S N 7.879 123.576 115.700 -0.006 0.000 2.404 103 S HA 0.533 5.016 4.470 0.022 0.000 0.309 103 S C -0.435 174.173 174.600 0.012 0.000 1.076 103 S CA -0.571 57.622 58.200 -0.011 0.000 1.095 103 S CB 0.322 63.489 63.200 -0.055 0.000 0.972 103 S HN 0.364 nan 8.310 nan 0.000 0.484 104 L N 4.275 125.521 121.223 0.039 0.000 2.307 104 L HA 0.466 4.819 4.340 0.022 0.000 0.282 104 L C 0.604 177.515 176.870 0.067 0.000 1.051 104 L CA -0.918 53.969 54.840 0.078 0.000 0.804 104 L CB 0.701 42.854 42.059 0.155 0.000 1.197 104 L HN 0.595 nan 8.230 nan 0.000 0.431 105 N N 4.110 122.857 118.700 0.078 0.000 2.463 105 N HA 0.279 5.032 4.740 0.022 0.000 0.270 105 N C -2.144 173.445 175.510 0.132 0.000 1.205 105 N CA -1.865 51.227 53.050 0.070 0.000 0.974 105 N CB 0.690 39.211 38.487 0.057 0.000 1.197 105 N HN 0.223 nan 8.380 nan 0.000 0.504 106 P HA -0.220 nan 4.420 nan 0.000 0.217 106 P C 1.050 178.482 177.300 0.221 0.000 1.148 106 P CA 1.543 64.760 63.100 0.194 0.000 0.834 106 P CB 0.337 32.106 31.700 0.116 0.000 0.783 107 E N 0.287 120.570 120.200 0.137 0.000 2.017 107 E HA -0.212 4.151 4.350 0.022 0.000 0.193 107 E C 2.227 178.886 176.600 0.098 0.000 0.997 107 E CA 1.149 57.607 56.400 0.097 0.000 0.804 107 E CB -0.294 29.445 29.700 0.066 0.000 0.757 107 E HN 0.249 nan 8.360 nan 0.000 0.448 108 Q N -0.172 119.695 119.800 0.111 0.000 2.167 108 Q HA -0.162 4.192 4.340 0.022 0.000 0.202 108 Q C 1.962 178.041 176.000 0.132 0.000 0.970 108 Q CA 1.134 56.995 55.803 0.096 0.000 0.855 108 Q CB -0.351 28.442 28.738 0.092 0.000 0.911 108 Q HN 0.571 nan 8.270 nan 0.000 0.438 109 W N 0.895 122.196 121.300 0.002 0.000 2.338 109 W HA -0.214 4.443 4.660 -0.004 0.000 0.304 109 W C 2.129 178.645 176.519 -0.005 0.000 1.212 109 W CA 1.576 58.920 57.345 -0.000 0.000 1.264 109 W CB -0.160 29.302 29.460 0.003 0.000 1.142 109 W HN 0.136 nan 8.180 nan 0.000 0.512 110 S N 0.431 116.083 115.700 -0.080 0.000 2.356 110 S HA -0.227 4.257 4.470 0.022 0.000 0.223 110 S C 1.869 176.351 174.600 -0.198 0.000 1.032 110 S CA 1.492 59.574 58.200 -0.196 0.000 1.005 110 S CB -0.446 62.731 63.200 -0.037 0.000 0.867 110 S HN 0.298 nan 8.310 nan 0.000 0.449 111 Q N 0.424 120.162 119.800 -0.103 0.000 2.124 111 Q HA -0.088 4.265 4.340 0.022 0.000 0.202 111 Q C 2.243 178.169 176.000 -0.123 0.000 0.977 111 Q CA 1.089 56.841 55.803 -0.086 0.000 0.850 111 Q CB -0.755 27.961 28.738 -0.036 0.000 0.901 111 Q HN 0.534 nan 8.270 nan 0.000 0.429 112 L N 1.432 122.564 121.223 -0.150 0.000 2.012 112 L HA -0.201 4.152 4.340 0.022 0.000 0.210 112 L C 1.999 178.718 176.870 -0.252 0.000 1.073 112 L CA 1.894 56.634 54.840 -0.167 0.000 0.748 112 L CB -0.302 41.674 42.059 -0.140 0.000 0.891 112 L HN 0.048 nan 8.230 nan 0.000 0.431 113 K N -0.609 119.544 120.400 -0.413 0.000 2.097 113 K HA -0.149 4.184 4.320 0.022 0.000 0.205 113 K C 1.927 178.390 176.600 -0.229 0.000 1.050 113 K CA 1.695 57.746 56.287 -0.393 0.000 0.938 113 K CB -0.186 31.991 32.500 -0.540 0.000 0.718 113 K HN 0.498 nan 8.250 nan 0.000 0.442 114 E N 0.652 120.739 120.200 -0.189 0.000 2.152 114 E HA -0.113 4.250 4.350 0.022 0.000 0.192 114 E C 1.975 178.519 176.600 -0.095 0.000 0.983 114 E CA 0.534 56.861 56.400 -0.122 0.000 0.818 114 E CB 0.159 29.800 29.700 -0.099 0.000 0.758 114 E HN 0.217 nan 8.360 nan 0.000 0.467 115 Q N 0.333 120.075 119.800 -0.096 0.000 2.435 115 Q HA -0.013 4.340 4.340 0.022 0.000 0.207 115 Q C 2.084 178.043 176.000 -0.067 0.000 0.956 115 Q CA 0.423 56.185 55.803 -0.070 0.000 0.917 115 Q CB 0.133 28.835 28.738 -0.060 0.000 0.997 115 Q HN 0.437 nan 8.270 nan 0.000 0.497 116 I N 0.500 121.018 120.570 -0.087 0.000 2.264 116 I HA -0.302 3.881 4.170 0.022 0.000 0.248 116 I C 1.904 177.988 176.117 -0.056 0.000 1.111 116 I CA 1.071 62.326 61.300 -0.076 0.000 1.382 116 I CB -0.220 37.722 38.000 -0.096 0.000 1.060 116 I HN 0.064 nan 8.210 nan 0.000 0.418 117 S N -0.237 115.430 115.700 -0.056 0.000 2.440 117 S HA -0.202 4.281 4.470 0.022 0.000 0.238 117 S C 1.624 176.203 174.600 -0.034 0.000 1.010 117 S CA 1.236 59.410 58.200 -0.043 0.000 0.972 117 S CB -0.211 62.964 63.200 -0.042 0.000 0.774 117 S HN 0.495 nan 8.310 nan 0.000 0.501 118 D N 0.817 121.196 120.400 -0.035 0.000 2.338 118 D HA 0.175 4.828 4.640 0.022 0.000 0.224 118 D C 1.866 178.152 176.300 -0.025 0.000 0.967 118 D CA 0.385 54.368 54.000 -0.028 0.000 0.896 118 D CB 0.118 40.902 40.800 -0.027 0.000 1.028 118 D HN 0.306 nan 8.370 nan 0.000 0.493 119 I N 0.985 121.538 120.570 -0.029 0.000 2.179 119 I HA -0.233 3.950 4.170 0.022 0.000 0.242 119 I C 2.109 178.213 176.117 -0.021 0.000 1.088 119 I CA 1.154 62.440 61.300 -0.024 0.000 1.357 119 I CB -0.209 37.775 38.000 -0.027 0.000 1.051 119 I HN -0.090 nan 8.210 nan 0.000 0.409 120 D N 0.830 121.215 120.400 -0.026 0.000 2.182 120 D HA -0.270 4.384 4.640 0.022 0.000 0.201 120 D C 1.755 178.044 176.300 -0.018 0.000 0.986 120 D CA 1.445 55.432 54.000 -0.022 0.000 0.847 120 D CB 0.005 40.789 40.800 -0.026 0.000 0.942 120 D HN 0.333 nan 8.370 nan 0.000 0.467 121 D N -0.856 119.533 120.400 -0.018 0.000 2.117 121 D HA -0.112 4.542 4.640 0.022 0.000 0.197 121 D C 1.894 178.187 176.300 -0.012 0.000 0.987 121 D CA 1.499 55.490 54.000 -0.015 0.000 0.829 121 D CB -0.131 40.660 40.800 -0.015 0.000 0.961 121 D HN 0.220 nan 8.370 nan 0.000 0.460 122 A N -0.320 122.493 122.820 -0.012 0.000 1.968 122 A HA -0.022 4.312 4.320 0.022 0.000 0.217 122 A C 2.347 179.926 177.584 -0.008 0.000 1.169 122 A CA 1.168 53.200 52.037 -0.009 0.000 0.638 122 A CB -0.425 18.570 19.000 -0.009 0.000 0.812 122 A HN 0.235 nan 8.150 nan 0.000 0.446 123 V N 1.099 121.007 119.914 -0.009 0.000 2.488 123 V HA -0.195 3.938 4.120 0.022 0.000 0.246 123 V C 2.514 178.604 176.094 -0.007 0.000 1.046 123 V CA 1.875 64.170 62.300 -0.007 0.000 1.053 123 V CB -0.871 30.947 31.823 -0.009 0.000 0.679 123 V HN 0.805 nan 8.190 nan 0.000 0.458 124 R N 1.047 121.542 120.500 -0.008 0.000 2.307 124 R HA 0.018 4.371 4.340 0.022 0.000 0.199 124 R C 0.752 177.048 176.300 -0.006 0.000 1.000 124 R CA 0.553 56.649 56.100 -0.007 0.000 1.023 124 R CB -0.178 30.117 30.300 -0.009 0.000 0.908 124 R HN 0.308 nan 8.270 nan 0.000 0.473 125 K N 2.016 122.412 120.400 -0.006 0.000 2.290 125 K HA 0.296 4.629 4.320 0.022 0.000 0.250 125 K C -0.598 176.000 176.600 -0.004 0.000 1.092 125 K CA -0.277 56.007 56.287 -0.005 0.000 1.006 125 K CB 0.964 33.461 32.500 -0.006 0.000 1.549 125 K HN 0.069 nan 8.250 nan 0.000 0.436 126 L N 0.000 121.221 121.223 -0.003 0.000 2.949 126 L HA 0.000 4.353 4.340 0.022 0.000 0.249 126 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 126 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502