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 1h64_1_2 DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.592 176.600 -0.014 0.000 0.000 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 3 E CB 0.000 29.696 29.700 -0.006 0.000 0.000 4 R N 1.978 122.469 120.500 -0.015 0.000 2.758 4 R HA 0.046 4.386 4.340 -0.000 0.000 0.263 4 R C -1.930 174.351 176.300 -0.031 0.000 1.010 4 R CA -0.136 55.952 56.100 -0.020 0.000 1.114 4 R CB -0.136 30.152 30.300 -0.019 0.000 0.985 4 R HN 0.196 nan 8.270 nan 0.000 0.439 5 P HA -0.214 nan 4.420 nan 0.000 0.216 5 P C 0.886 178.137 177.300 -0.082 0.000 1.157 5 P CA 1.403 64.472 63.100 -0.051 0.000 0.880 5 P CB 0.047 31.721 31.700 -0.043 0.000 0.791 6 L N -0.669 120.508 121.223 -0.077 0.000 2.042 6 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 6 L C 1.993 178.801 176.870 -0.103 0.000 1.076 6 L CA 1.881 56.655 54.840 -0.109 0.000 0.749 6 L CB -1.873 40.155 42.059 -0.051 0.000 0.893 6 L HN -0.011 nan 8.230 nan 0.000 0.432 7 D N 0.070 120.443 120.400 -0.046 0.000 2.097 7 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 7 D C 2.420 178.715 176.300 -0.009 0.000 0.989 7 D CA 1.492 55.490 54.000 -0.003 0.000 0.827 7 D CB -0.177 40.624 40.800 0.002 0.000 0.966 7 D HN 0.208 nan 8.370 nan 0.000 0.456 8 V N 2.033 121.921 119.914 -0.044 0.000 2.332 8 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 8 V C 2.530 178.570 176.094 -0.090 0.000 1.055 8 V CA 1.029 63.297 62.300 -0.052 0.000 1.038 8 V CB -0.311 31.480 31.823 -0.053 0.000 0.651 8 V HN 0.186 nan 8.190 nan 0.000 0.450 9 I N 0.019 120.489 120.570 -0.168 0.000 2.226 9 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 9 I C 2.446 178.403 176.117 -0.268 0.000 1.100 9 I CA 2.165 63.288 61.300 -0.294 0.000 1.374 9 I CB -1.433 36.230 38.000 -0.561 0.000 1.057 9 I HN 0.431 nan 8.210 nan 0.000 0.413 10 H N 1.771 120.669 119.070 -0.287 0.000 2.387 10 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 10 H C 2.334 177.668 175.328 0.010 0.000 1.090 10 H CA 1.748 57.780 56.048 -0.027 0.000 1.332 10 H CB 0.031 29.828 29.762 0.059 0.000 1.386 10 H HN 0.177 nan 8.280 nan 0.000 0.516 11 R N -0.538 119.924 120.500 -0.063 0.000 2.152 11 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 11 R C 1.937 178.179 176.300 -0.097 0.000 1.117 11 R CA 1.258 57.304 56.100 -0.090 0.000 0.981 11 R CB 0.059 30.342 30.300 -0.029 0.000 0.870 11 R HN 0.193 nan 8.270 nan 0.000 0.451 12 S N 0.817 116.467 115.700 -0.084 0.000 2.603 12 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 12 S C 0.681 175.254 174.600 -0.045 0.000 0.967 12 S CA -0.028 58.138 58.200 -0.057 0.000 0.920 12 S CB -0.060 63.110 63.200 -0.050 0.000 0.773 12 S HN 0.162 nan 8.310 nan 0.000 0.529 13 L N 2.419 123.602 121.223 -0.066 0.000 2.529 13 L HA -0.036 4.304 4.340 -0.000 0.000 0.287 13 L C 1.075 177.927 176.870 -0.030 0.000 1.241 13 L CA 0.626 55.448 54.840 -0.030 0.000 0.857 13 L CB -0.043 41.975 42.059 -0.068 0.000 1.113 13 L HN 0.406 nan 8.230 nan 0.000 0.504 14 D N -0.828 119.568 120.400 -0.007 0.000 3.018 14 D HA -0.252 4.388 4.640 -0.000 0.000 0.224 14 D C -0.299 175.999 176.300 -0.003 0.000 1.185 14 D CA 1.563 55.561 54.000 -0.004 0.000 0.858 14 D CB -0.729 40.065 40.800 -0.011 0.000 1.112 14 D HN 0.419 nan 8.370 nan 0.000 0.415 15 K N -0.148 120.251 120.400 -0.003 0.000 2.346 15 K HA 0.609 4.929 4.320 -0.000 0.000 0.238 15 K C -1.416 175.189 176.600 0.009 0.000 1.039 15 K CA -0.968 55.319 56.287 -0.000 0.000 0.861 15 K CB 1.709 34.203 32.500 -0.010 0.000 1.278 15 K HN 0.071 nan 8.250 nan 0.000 0.460 16 D N 0.701 121.108 120.400 0.012 0.000 2.308 16 D HA 0.401 5.041 4.640 -0.000 0.000 0.251 16 D C -0.906 175.406 176.300 0.020 0.000 1.127 16 D CA -0.187 53.826 54.000 0.022 0.000 0.876 16 D CB 0.729 41.542 40.800 0.023 0.000 1.176 16 D HN 0.359 nan 8.370 nan 0.000 0.446 17 V N 1.406 121.338 119.914 0.029 0.000 3.130 17 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 17 V C -1.353 174.767 176.094 0.045 0.000 1.158 17 V CA -1.194 61.122 62.300 0.026 0.000 1.029 17 V CB 1.649 33.482 31.823 0.016 0.000 1.057 17 V HN 0.466 nan 8.190 nan 0.000 0.436 18 L N 2.882 124.129 121.223 0.039 0.000 2.298 18 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 18 L C -0.711 176.191 176.870 0.053 0.000 1.013 18 L CA -0.190 54.681 54.840 0.053 0.000 0.824 18 L CB 1.529 43.609 42.059 0.035 0.000 1.221 18 L HN 0.637 nan 8.230 nan 0.000 0.418 19 V N 7.100 127.071 119.914 0.095 0.000 2.333 19 V HA 0.408 4.528 4.120 -0.000 0.000 0.274 19 V C 0.264 176.410 176.094 0.087 0.000 1.028 19 V CA -0.315 62.038 62.300 0.089 0.000 0.851 19 V CB 0.982 32.874 31.823 0.115 0.000 1.000 19 V HN 0.611 nan 8.190 nan 0.000 0.456 20 I N 6.150 126.731 120.570 0.018 0.000 2.315 20 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 20 I C -0.137 175.928 176.117 -0.087 0.000 1.006 20 I CA -0.203 61.075 61.300 -0.036 0.000 1.265 20 I CB 1.118 39.098 38.000 -0.033 0.000 1.387 20 I HN 0.342 nan 8.210 nan 0.000 0.475 21 L N 6.340 127.440 121.223 -0.207 0.000 2.360 21 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 21 L C 1.200 177.933 176.870 -0.228 0.000 1.057 21 L CA -0.825 53.848 54.840 -0.279 0.000 0.803 21 L CB 1.361 43.066 42.059 -0.590 0.000 1.207 21 L HN 0.606 nan 8.230 nan 0.000 0.445 22 K N 0.385 120.697 120.400 -0.147 0.000 2.360 22 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 22 K C 1.530 178.090 176.600 -0.067 0.000 1.046 22 K CA 0.641 56.879 56.287 -0.082 0.000 0.945 22 K CB 0.059 32.532 32.500 -0.045 0.000 0.750 22 K HN 0.323 nan 8.250 nan 0.000 0.464 23 K N -0.135 120.199 120.400 -0.109 0.000 2.217 23 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 23 K C 1.466 178.111 176.600 0.075 0.000 1.051 23 K CA 1.319 57.616 56.287 0.017 0.000 0.952 23 K CB 0.486 33.085 32.500 0.165 0.000 0.736 23 K HN 0.425 nan 8.250 nan 0.000 0.453 24 G N 0.074 108.867 108.800 -0.011 0.000 2.624 24 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.190 24 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.190 24 G C 0.228 175.191 174.900 0.106 0.000 1.008 24 G CA 0.041 45.181 45.100 0.067 0.000 0.731 24 G HN 0.228 nan 8.290 nan 0.000 0.478 25 F N 0.943 120.861 119.950 -0.052 0.000 2.452 25 F HA 0.963 5.490 4.527 0.000 0.000 0.353 25 F C 0.153 175.878 175.800 -0.125 0.000 1.089 25 F CA -1.664 56.270 58.000 -0.110 0.000 1.080 25 F CB 0.504 39.399 39.000 -0.176 0.000 1.399 25 F HN 0.117 nan 8.300 nan 0.000 0.492 26 E N -0.869 119.304 120.200 -0.046 0.000 2.446 26 E HA 0.547 4.897 4.350 -0.000 0.000 0.276 26 E C -2.030 174.435 176.600 -0.226 0.000 0.969 26 E CA -0.746 55.586 56.400 -0.113 0.000 0.800 26 E CB 2.698 32.385 29.700 -0.022 0.000 1.341 26 E HN 0.466 nan 8.360 nan 0.000 0.460 27 F N 0.502 120.501 119.950 0.081 0.000 2.540 27 F HA 0.521 5.047 4.527 -0.000 0.000 0.317 27 F C -0.063 175.775 175.800 0.065 0.000 1.104 27 F CA -0.739 57.320 58.000 0.099 0.000 0.913 27 F CB 1.950 40.990 39.000 0.066 0.000 1.170 27 F HN 0.021 nan 8.300 nan 0.000 0.450 28 R N 1.594 122.243 120.500 0.249 0.000 2.621 28 R HA 0.845 5.185 4.340 -0.000 0.000 0.292 28 R C -0.379 176.015 176.300 0.156 0.000 0.969 28 R CA -0.982 55.211 56.100 0.155 0.000 0.887 28 R CB 2.226 32.588 30.300 0.102 0.000 1.180 28 R HN 0.913 nan 8.270 nan 0.000 0.450 29 G N 1.159 110.026 108.800 0.112 0.000 2.340 29 G HA2 0.160 4.120 3.960 -0.000 0.000 0.299 29 G HA3 0.160 4.120 3.960 -0.000 0.000 0.299 29 G C -1.805 173.132 174.900 0.063 0.000 1.291 29 G CA -0.969 44.188 45.100 0.095 0.000 0.841 29 G HN 0.436 nan 8.290 nan 0.000 0.500 30 R N 0.115 120.647 120.500 0.054 0.000 2.202 30 R HA 0.508 4.848 4.340 -0.000 0.000 0.334 30 R C -0.427 175.894 176.300 0.034 0.000 1.036 30 R CA -0.657 55.465 56.100 0.038 0.000 0.878 30 R CB 0.734 31.054 30.300 0.033 0.000 1.067 30 R HN 0.471 nan 8.270 nan 0.000 0.457 31 L N 7.489 128.730 121.223 0.030 0.000 2.477 31 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 31 L C 0.472 177.367 176.870 0.041 0.000 1.157 31 L CA 0.648 55.510 54.840 0.037 0.000 0.889 31 L CB 0.647 42.728 42.059 0.036 0.000 1.158 31 L HN 0.807 nan 8.230 nan 0.000 0.473 32 I N 1.966 122.561 120.570 0.042 0.000 4.147 32 I HA 0.683 4.853 4.170 -0.000 0.000 0.329 32 I C 0.502 176.641 176.117 0.037 0.000 1.424 32 I CA 0.007 61.327 61.300 0.033 0.000 1.127 32 I CB 0.063 38.074 38.000 0.019 0.000 1.128 32 I HN 0.634 nan 8.210 nan 0.000 0.417 33 G N 1.182 110.027 108.800 0.074 0.000 2.368 33 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 33 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 33 G C -1.875 173.114 174.900 0.148 0.000 1.467 33 G CA -0.273 44.854 45.100 0.046 0.000 0.804 33 G HN 0.406 nan 8.290 nan 0.000 0.535 34 Y N -1.194 119.108 120.300 0.003 0.000 2.814 34 Y HA 0.748 5.298 4.550 0.000 0.000 0.348 34 Y C -1.586 174.310 175.900 -0.008 0.000 1.245 34 Y CA -0.825 57.274 58.100 -0.003 0.000 1.086 34 Y CB 0.927 39.389 38.460 0.003 0.000 1.373 34 Y HN 0.955 nan 8.280 nan 0.000 0.451 35 D N 0.084 120.593 120.400 0.180 0.000 2.636 35 D HA 0.292 4.932 4.640 -0.000 0.000 0.275 35 D C 0.011 176.374 176.300 0.104 0.000 1.130 35 D CA -0.692 53.330 54.000 0.037 0.000 1.031 35 D CB 1.272 42.069 40.800 -0.005 0.000 1.451 35 D HN 0.651 nan 8.370 nan 0.000 0.505 36 I N -0.017 120.481 120.570 -0.121 0.000 2.567 36 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 36 I C 1.196 177.158 176.117 -0.259 0.000 1.184 36 I CA 1.349 62.525 61.300 -0.206 0.000 1.451 36 I CB -0.368 37.439 38.000 -0.322 0.000 1.089 36 I HN 0.367 nan 8.210 nan 0.000 0.441 37 H N 0.725 119.827 119.070 0.053 0.000 2.533 37 H HA 0.272 4.828 4.556 0.000 0.000 0.271 37 H C 1.068 176.413 175.328 0.028 0.000 1.000 37 H CA 0.251 56.317 56.048 0.030 0.000 1.149 37 H CB 0.070 29.842 29.762 0.017 0.000 1.375 37 H HN 0.266 nan 8.280 nan 0.000 0.582 38 L N 0.364 121.645 121.223 0.097 0.000 4.140 38 L HA -0.229 4.111 4.340 -0.000 0.000 0.406 38 L C -0.399 176.516 176.870 0.074 0.000 1.175 38 L CA 0.070 54.951 54.840 0.069 0.000 0.939 38 L CB -1.584 40.494 42.059 0.030 0.000 2.105 38 L HN 0.309 nan 8.230 nan 0.000 0.803 39 N N 0.799 119.560 118.700 0.102 0.000 2.525 39 N HA 0.593 5.333 4.740 -0.000 0.000 0.271 39 N C 0.130 175.681 175.510 0.068 0.000 1.194 39 N CA 0.169 53.256 53.050 0.063 0.000 0.964 39 N CB 1.909 40.437 38.487 0.068 0.000 1.126 39 N HN 0.193 nan 8.380 nan 0.000 0.452 40 V N -1.872 118.055 119.914 0.021 0.000 3.040 40 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 40 V C -0.455 175.631 176.094 -0.013 0.000 1.115 40 V CA -0.896 61.426 62.300 0.036 0.000 0.998 40 V CB 1.890 33.726 31.823 0.022 0.000 1.042 40 V HN 0.223 nan 8.190 nan 0.000 0.433 41 V N 3.434 123.354 119.914 0.009 0.000 2.487 41 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 41 V C -0.324 175.765 176.094 -0.008 0.000 1.028 41 V CA -0.352 61.936 62.300 -0.019 0.000 0.860 41 V CB 1.342 33.160 31.823 -0.007 0.000 0.991 41 V HN 0.817 nan 8.190 nan 0.000 0.427 42 L N 3.527 124.733 121.223 -0.029 0.000 2.341 42 L HA 0.951 5.291 4.340 -0.000 0.000 0.267 42 L C 0.045 176.927 176.870 0.021 0.000 1.009 42 L CA -0.758 54.084 54.840 0.002 0.000 0.819 42 L CB 2.141 44.203 42.059 0.005 0.000 1.323 42 L HN 0.708 nan 8.230 nan 0.000 0.425 43 A N 0.216 123.061 122.820 0.040 0.000 2.340 43 A HA 0.546 4.866 4.320 -0.000 0.000 0.331 43 A C -0.551 177.076 177.584 0.072 0.000 1.140 43 A CA -0.441 51.626 52.037 0.051 0.000 0.801 43 A CB 0.686 19.709 19.000 0.037 0.000 1.234 43 A HN 0.881 nan 8.150 nan 0.000 0.469 44 D N -0.271 120.180 120.400 0.084 0.000 2.802 44 D HA -0.156 4.484 4.640 -0.000 0.000 0.229 44 D C 0.326 176.698 176.300 0.120 0.000 1.203 44 D CA 1.488 55.542 54.000 0.091 0.000 0.712 44 D CB -1.098 39.739 40.800 0.060 0.000 0.973 44 D HN 0.967 nan 8.370 nan 0.000 0.407 45 A N 1.031 123.962 122.820 0.185 0.000 2.282 45 A HA 0.608 4.928 4.320 -0.000 0.000 0.319 45 A C 0.374 178.155 177.584 0.328 0.000 1.121 45 A CA -0.507 51.679 52.037 0.248 0.000 0.836 45 A CB 1.419 20.575 19.000 0.260 0.000 1.146 45 A HN 0.168 nan 8.150 nan 0.000 0.494 46 E N 0.850 121.230 120.200 0.300 0.000 2.266 46 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 46 E C -1.073 175.693 176.600 0.277 0.000 0.879 46 E CA -0.555 55.989 56.400 0.241 0.000 0.762 46 E CB 2.302 32.070 29.700 0.115 0.000 1.199 46 E HN 0.701 nan 8.360 nan 0.000 0.422 47 M N 3.983 123.719 119.600 0.226 0.000 2.157 47 M HA 0.419 4.899 4.480 -0.000 0.000 0.354 47 M C -1.517 174.741 176.300 -0.070 0.000 1.170 47 M CA -0.417 54.860 55.300 -0.038 0.000 1.060 47 M CB 0.496 33.102 32.600 0.011 0.000 1.615 47 M HN 0.546 nan 8.290 nan 0.000 0.460 48 I N 5.147 125.656 120.570 -0.102 0.000 2.382 48 I HA 0.329 4.498 4.170 -0.000 0.000 0.286 48 I C -0.718 175.396 176.117 -0.005 0.000 1.002 48 I CA -0.530 60.748 61.300 -0.037 0.000 1.135 48 I CB 1.819 39.814 38.000 -0.008 0.000 1.288 48 I HN 0.660 nan 8.210 nan 0.000 0.448 49 Q N 4.938 124.726 119.800 -0.020 0.000 2.330 49 Q HA 0.280 4.620 4.340 -0.000 0.000 0.269 49 Q C -0.969 175.031 176.000 -0.001 0.000 1.022 49 Q CA -0.781 55.023 55.803 0.002 0.000 0.796 49 Q CB 2.117 30.814 28.738 -0.069 0.000 1.271 49 Q HN 0.542 nan 8.270 nan 0.000 0.450 50 D N 1.447 121.857 120.400 0.017 0.000 2.870 50 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 50 D C 0.693 176.995 176.300 0.004 0.000 1.147 50 D CA 1.724 55.729 54.000 0.008 0.000 0.757 50 D CB -1.236 39.563 40.800 -0.001 0.000 1.091 50 D HN 1.104 nan 8.370 nan 0.000 0.429 51 G N -0.345 108.459 108.800 0.006 0.000 2.168 51 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 51 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 51 G C -0.076 174.824 174.900 -0.001 0.000 0.997 51 G CA 0.716 45.818 45.100 0.004 0.000 0.708 51 G HN 0.515 nan 8.290 nan 0.000 0.520 52 E N -0.499 119.697 120.200 -0.007 0.000 2.224 52 E HA 0.484 4.834 4.350 -0.000 0.000 0.265 52 E C 0.009 176.597 176.600 -0.019 0.000 0.878 52 E CA -1.095 55.298 56.400 -0.012 0.000 0.759 52 E CB 2.616 32.306 29.700 -0.016 0.000 1.164 52 E HN 0.075 nan 8.360 nan 0.000 0.414 53 V N 3.539 123.444 119.914 -0.015 0.000 2.485 53 V HA -0.051 4.069 4.120 -0.000 0.000 0.287 53 V C 1.201 177.274 176.094 -0.034 0.000 1.022 53 V CA 0.348 62.638 62.300 -0.017 0.000 1.067 53 V CB 0.610 32.428 31.823 -0.008 0.000 0.967 53 V HN 0.715 nan 8.190 nan 0.000 0.479 54 V N 1.778 121.664 119.914 -0.047 0.000 3.523 54 V HA 0.457 4.577 4.120 -0.000 0.000 0.255 54 V C 0.555 176.602 176.094 -0.078 0.000 1.226 54 V CA 0.461 62.723 62.300 -0.062 0.000 1.092 54 V CB -0.166 31.608 31.823 -0.081 0.000 0.817 54 V HN 0.748 nan 8.190 nan 0.000 0.458 55 K N -0.246 120.102 120.400 -0.086 0.000 2.575 55 K HA 0.700 5.020 4.320 -0.000 0.000 0.279 55 K C -1.250 175.192 176.600 -0.263 0.000 0.969 55 K CA -0.688 55.475 56.287 -0.206 0.000 0.868 55 K CB 2.810 35.153 32.500 -0.263 0.000 1.457 55 K HN 0.144 nan 8.250 nan 0.000 0.426 56 R N 1.218 121.447 120.500 -0.451 0.000 2.744 56 R HA 0.504 4.843 4.340 -0.000 0.000 0.279 56 R C -1.420 174.552 176.300 -0.545 0.000 0.977 56 R CA -0.917 54.999 56.100 -0.307 0.000 0.906 56 R CB 1.525 31.755 30.300 -0.118 0.000 1.197 56 R HN 0.469 nan 8.270 nan 0.000 0.463 57 Y N -1.405 118.940 120.300 0.074 0.000 2.512 57 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 57 Y C 1.163 177.089 175.900 0.044 0.000 0.990 57 Y CA -0.917 57.219 58.100 0.060 0.000 1.033 57 Y CB 1.932 40.436 38.460 0.073 0.000 1.259 57 Y HN 0.810 nan 8.280 nan 0.000 0.461 58 G N 0.771 109.675 108.800 0.174 0.000 2.408 58 G HA2 0.012 3.972 3.960 -0.000 0.000 0.215 58 G HA3 0.012 3.972 3.960 -0.000 0.000 0.215 58 G C -0.004 174.957 174.900 0.102 0.000 1.156 58 G CA 0.476 45.639 45.100 0.106 0.000 0.793 58 G HN 0.428 nan 8.290 nan 0.000 0.535 59 K N -0.951 119.517 120.400 0.114 0.000 2.557 59 K HA 0.603 4.923 4.320 -0.000 0.000 0.261 59 K C -2.276 174.337 176.600 0.021 0.000 0.932 59 K CA -0.766 55.556 56.287 0.058 0.000 0.829 59 K CB 2.075 34.594 32.500 0.033 0.000 1.358 59 K HN 0.019 nan 8.250 nan 0.000 0.430 60 I N 3.733 124.268 120.570 -0.058 0.000 2.649 60 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 60 I C -1.545 174.456 176.117 -0.194 0.000 1.222 60 I CA -0.880 60.311 61.300 -0.183 0.000 1.046 60 I CB 1.884 39.637 38.000 -0.412 0.000 1.272 60 I HN 0.345 nan 8.210 nan 0.000 0.425 61 V N 8.100 127.912 119.914 -0.171 0.000 2.406 61 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 61 V C 0.194 176.168 176.094 -0.201 0.000 1.043 61 V CA -0.204 62.012 62.300 -0.141 0.000 0.915 61 V CB 1.194 32.967 31.823 -0.083 0.000 0.988 61 V HN 0.431 nan 8.190 nan 0.000 0.466 62 I N 5.355 125.798 120.570 -0.211 0.000 2.354 62 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 62 I C 0.489 176.536 176.117 -0.116 0.000 0.989 62 I CA -0.644 60.510 61.300 -0.242 0.000 1.188 62 I CB 1.420 39.213 38.000 -0.345 0.000 1.342 62 I HN 0.480 nan 8.210 nan 0.000 0.457 63 R N 3.577 124.027 120.500 -0.083 0.000 2.442 63 R HA 0.163 4.503 4.340 -0.000 0.000 0.291 63 R C 1.300 177.588 176.300 -0.021 0.000 1.069 63 R CA -0.011 56.068 56.100 -0.034 0.000 1.022 63 R CB 0.844 31.129 30.300 -0.025 0.000 0.976 63 R HN 0.926 nan 8.270 nan 0.000 0.443 64 G N 1.757 110.561 108.800 0.007 0.000 2.443 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 64 G C 0.967 175.872 174.900 0.007 0.000 1.131 64 G CA 0.515 45.623 45.100 0.014 0.000 0.775 64 G HN 0.670 nan 8.290 nan 0.000 0.547 65 D N 0.647 121.049 120.400 0.005 0.000 2.265 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 65 D C 1.830 178.126 176.300 -0.006 0.000 0.977 65 D CA 0.863 54.863 54.000 -0.001 0.000 0.871 65 D CB -0.016 40.779 40.800 -0.008 0.000 0.925 65 D HN 0.281 nan 8.370 nan 0.000 0.485 66 N N -0.566 118.128 118.700 -0.010 0.000 2.205 66 N HA 0.040 4.780 4.740 -0.000 0.000 0.201 66 N C -0.465 175.023 175.510 -0.038 0.000 1.128 66 N CA -0.038 53.001 53.050 -0.018 0.000 0.867 66 N CB 1.351 39.833 38.487 -0.008 0.000 0.996 66 N HN 0.040 nan 8.380 nan 0.000 0.503 67 V N 2.279 122.176 119.914 -0.028 0.000 2.555 67 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 67 V C 1.445 177.520 176.094 -0.031 0.000 1.044 67 V CA -0.150 62.130 62.300 -0.032 0.000 1.026 67 V CB 1.637 33.448 31.823 -0.019 0.000 0.981 67 V HN 0.084 nan 8.190 nan 0.000 0.480 68 L N 5.102 126.300 121.223 -0.041 0.000 2.221 68 L HA 0.621 4.961 4.340 -0.000 0.000 0.202 68 L C 0.745 177.600 176.870 -0.025 0.000 1.074 68 L CA 1.704 56.524 54.840 -0.034 0.000 0.795 68 L CB 0.003 42.035 42.059 -0.044 0.000 0.960 68 L HN 0.796 nan 8.230 nan 0.000 0.458 69 A N -1.077 121.729 122.820 -0.024 0.000 2.597 69 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 69 A C -1.509 176.067 177.584 -0.013 0.000 1.057 69 A CA -0.484 51.542 52.037 -0.018 0.000 0.674 69 A CB 0.702 19.692 19.000 -0.017 0.000 1.278 69 A HN 0.015 nan 8.150 nan 0.000 0.416 70 I N 1.009 121.570 120.570 -0.015 0.000 2.498 70 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 70 I C -0.166 175.943 176.117 -0.014 0.000 1.032 70 I CA -0.536 60.757 61.300 -0.012 0.000 1.073 70 I CB 2.227 40.213 38.000 -0.024 0.000 1.251 70 I HN 0.562 nan 8.210 nan 0.000 0.426 71 S N 7.858 123.555 115.700 -0.005 0.000 2.672 71 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 71 S C -2.786 171.813 174.600 -0.002 0.000 1.145 71 S CA -1.396 56.800 58.200 -0.006 0.000 1.013 71 S CB 1.818 65.017 63.200 -0.002 0.000 1.017 71 S HN 0.324 nan 8.310 nan 0.000 0.487 72 P HA 0.203 nan 4.420 nan 0.000 0.275 72 P C 0.052 177.352 177.300 -0.000 0.000 1.227 72 P CA -0.111 62.986 63.100 -0.006 0.000 0.781 72 P CB 0.542 32.233 31.700 -0.015 0.000 0.906 73 T N 0.000 114.557 114.554 0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.875 68.868 0.012 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000