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 1lni_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.081 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 V N 0.932 120.901 119.914 0.092 0.000 2.465 2 V HA 0.352 4.472 4.120 0.000 0.000 0.279 2 V C 0.579 176.758 176.094 0.142 0.000 1.045 2 V CA -0.398 61.992 62.300 0.150 0.000 0.938 2 V CB 1.571 33.514 31.823 0.201 0.000 0.986 2 V HN 0.566 nan 8.190 nan 0.000 0.467 3 S N 4.491 120.286 115.700 0.158 0.000 4.120 3 S HA 0.504 4.975 4.470 0.000 0.000 0.196 3 S C 0.824 175.494 174.600 0.118 0.000 1.447 3 S CA 0.331 58.602 58.200 0.119 0.000 0.939 3 S CB -0.412 62.850 63.200 0.104 0.000 1.496 3 S HN 1.471 nan 8.310 nan 0.000 0.460 4 G N 2.217 111.083 108.800 0.110 0.000 2.698 4 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 4 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 4 G C -0.088 174.871 174.900 0.099 0.000 1.352 4 G CA -0.391 44.763 45.100 0.090 0.000 0.879 4 G HN 0.865 nan 8.290 nan 0.000 0.567 5 T N -3.102 111.493 114.554 0.067 0.000 2.952 5 T HA 0.784 5.134 4.350 0.000 0.000 0.286 5 T C -0.327 174.397 174.700 0.039 0.000 1.024 5 T CA -0.109 62.022 62.100 0.050 0.000 1.029 5 T CB 2.177 71.062 68.868 0.029 0.000 1.094 5 T HN 2.133 nan 8.240 nan 0.000 0.515 6 V N 0.254 120.183 119.914 0.024 0.000 2.851 6 V HA 0.443 4.563 4.120 0.000 0.000 0.307 6 V C -0.528 175.553 176.094 -0.021 0.000 1.129 6 V CA -0.978 61.324 62.300 0.003 0.000 0.932 6 V CB 1.381 33.206 31.823 0.003 0.000 1.024 6 V HN 1.349 nan 8.190 nan 0.000 0.426 7 c N 5.745 124.327 118.600 -0.030 0.000 2.662 7 c HA 0.170 4.740 4.570 0.000 0.000 0.420 7 c C 1.783 175.836 174.090 -0.062 0.000 1.314 7 c CA 0.051 56.357 56.329 -0.038 0.000 1.963 7 c CB 0.524 43.014 42.510 -0.033 0.000 2.686 7 c HN 0.993 nan 8.230 nan 0.000 0.609 8 L N 4.114 125.302 121.223 -0.059 0.000 2.043 8 L HA -0.145 4.195 4.340 0.000 0.000 0.212 8 L C 2.602 179.424 176.870 -0.081 0.000 1.075 8 L CA 2.688 57.483 54.840 -0.075 0.000 0.752 8 L CB -0.728 41.299 42.059 -0.054 0.000 0.891 8 L HN 0.873 nan 8.230 nan 0.000 0.432 9 S N -1.069 114.596 115.700 -0.059 0.000 2.474 9 S HA -0.023 4.447 4.470 0.000 0.000 0.235 9 S C 1.854 176.416 174.600 -0.063 0.000 0.997 9 S CA 0.625 58.793 58.200 -0.054 0.000 0.949 9 S CB -0.731 62.446 63.200 -0.038 0.000 0.766 9 S HN 0.499 nan 8.310 nan 0.000 0.517 10 A N 0.553 123.329 122.820 -0.074 0.000 2.218 10 A HA 0.514 4.834 4.320 0.000 0.000 0.209 10 A C 0.841 178.351 177.584 -0.123 0.000 1.168 10 A CA -0.183 51.808 52.037 -0.077 0.000 0.804 10 A CB -0.208 18.756 19.000 -0.060 0.000 0.834 10 A HN 0.525 nan 8.150 nan 0.000 0.482 11 L N -0.052 121.065 121.223 -0.177 0.000 2.416 11 L HA 0.355 4.695 4.340 0.000 0.000 0.262 11 L C -2.238 174.514 176.870 -0.196 0.000 1.093 11 L CA -2.373 52.288 54.840 -0.299 0.000 0.801 11 L CB 0.482 42.260 42.059 -0.468 0.000 1.191 11 L HN -0.024 nan 8.230 nan 0.000 0.459 12 P HA 0.020 nan 4.420 nan 0.000 0.268 12 P C -2.032 175.232 177.300 -0.059 0.000 1.208 12 P CA -0.866 62.189 63.100 -0.075 0.000 0.777 12 P CB 0.000 31.690 31.700 -0.018 0.000 0.875 13 P HA -0.158 nan 4.420 nan 0.000 0.220 13 P C 0.793 178.093 177.300 0.000 0.000 1.148 13 P CA 1.425 64.514 63.100 -0.018 0.000 0.803 13 P CB 0.172 31.866 31.700 -0.010 0.000 0.782 14 E N 0.523 120.735 120.200 0.020 0.000 2.204 14 E HA -0.103 4.247 4.350 0.000 0.000 0.195 14 E C 2.249 178.886 176.600 0.061 0.000 0.990 14 E CA 1.379 57.809 56.400 0.049 0.000 0.821 14 E CB -1.045 28.698 29.700 0.071 0.000 0.750 14 E HN 0.252 nan 8.360 nan 0.000 0.477 15 A N 0.201 123.044 122.820 0.038 0.000 1.933 15 A HA -0.182 4.138 4.320 0.000 0.000 0.218 15 A C 2.321 179.917 177.584 0.021 0.000 1.175 15 A CA 1.875 53.938 52.037 0.044 0.000 0.628 15 A CB -0.863 18.108 19.000 -0.049 0.000 0.814 15 A HN 0.246 nan 8.150 nan 0.000 0.444 16 T N 0.332 114.883 114.554 -0.006 0.000 2.746 16 T HA -0.122 4.228 4.350 0.000 0.000 0.267 16 T C 1.488 176.192 174.700 0.005 0.000 1.039 16 T CA 1.529 63.624 62.100 -0.009 0.000 1.142 16 T CB -0.411 68.445 68.868 -0.019 0.000 0.866 16 T HN 0.478 nan 8.240 nan 0.000 0.444 17 D N 1.001 121.412 120.400 0.019 0.000 2.104 17 D HA -0.075 4.565 4.640 0.000 0.000 0.194 17 D C 2.342 178.671 176.300 0.049 0.000 0.994 17 D CA 1.299 55.317 54.000 0.029 0.000 0.830 17 D CB -0.717 40.108 40.800 0.041 0.000 0.959 17 D HN 0.317 nan 8.370 nan 0.000 0.452 18 T N 1.312 115.911 114.554 0.076 0.000 2.684 18 T HA -0.093 4.258 4.350 0.000 0.000 0.267 18 T C 2.250 176.978 174.700 0.047 0.000 1.036 18 T CA 0.612 62.778 62.100 0.108 0.000 1.148 18 T CB -0.347 68.602 68.868 0.135 0.000 0.863 18 T HN 0.115 nan 8.240 nan 0.000 0.436 19 L N 1.104 122.334 121.223 0.012 0.000 2.083 19 L HA -0.122 4.218 4.340 0.000 0.000 0.209 19 L C 2.574 179.424 176.870 -0.032 0.000 1.083 19 L CA 0.934 55.757 54.840 -0.028 0.000 0.752 19 L CB -0.594 41.451 42.059 -0.024 0.000 0.899 19 L HN 0.211 nan 8.230 nan 0.000 0.433 20 N N 0.102 118.790 118.700 -0.020 0.000 2.166 20 N HA -0.138 4.602 4.740 0.000 0.000 0.186 20 N C 1.933 177.411 175.510 -0.055 0.000 1.019 20 N CA 1.215 54.245 53.050 -0.034 0.000 0.856 20 N CB -0.278 38.191 38.487 -0.029 0.000 0.993 20 N HN 0.307 nan 8.380 nan 0.000 0.426 21 L N 0.562 121.760 121.223 -0.041 0.000 2.056 21 L HA -0.061 4.280 4.340 0.000 0.000 0.207 21 L C 2.118 178.934 176.870 -0.091 0.000 1.078 21 L CA 0.746 55.507 54.840 -0.131 0.000 0.749 21 L CB -0.373 41.648 42.059 -0.063 0.000 0.901 21 L HN 0.086 nan 8.230 nan 0.000 0.433 22 I N 0.145 120.743 120.570 0.047 0.000 2.208 22 I HA -0.293 3.877 4.170 0.000 0.000 0.245 22 I C 2.795 178.894 176.117 -0.030 0.000 1.097 22 I CA 1.227 62.524 61.300 -0.005 0.000 1.363 22 I CB -0.476 37.349 38.000 -0.291 0.000 1.051 22 I HN 0.197 nan 8.210 nan 0.000 0.413 23 A N 0.455 123.242 122.820 -0.055 0.000 1.972 23 A HA -0.195 4.126 4.320 0.000 0.000 0.219 23 A C 2.313 179.863 177.584 -0.056 0.000 1.169 23 A CA 2.042 54.048 52.037 -0.051 0.000 0.635 23 A CB -0.645 18.325 19.000 -0.049 0.000 0.810 23 A HN 0.533 nan 8.150 nan 0.000 0.446 24 S N -1.644 114.004 115.700 -0.087 0.000 2.605 24 S HA 0.186 4.657 4.470 0.000 0.000 0.217 24 S C 0.385 174.916 174.600 -0.114 0.000 0.958 24 S CA 0.701 58.839 58.200 -0.103 0.000 0.919 24 S CB -0.141 62.976 63.200 -0.139 0.000 0.780 24 S HN 0.476 nan 8.310 nan 0.000 0.507 25 D N 1.081 121.441 120.400 -0.067 0.000 2.751 25 D HA -0.087 4.553 4.640 0.000 0.000 0.233 25 D C 0.813 176.987 176.300 -0.210 0.000 1.149 25 D CA 1.474 55.482 54.000 0.014 0.000 0.682 25 D CB -1.505 39.324 40.800 0.048 0.000 1.068 25 D HN 1.080 nan 8.370 nan 0.000 0.429 26 G N -0.997 107.376 108.800 -0.713 0.000 2.553 26 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 26 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 26 G C -2.344 172.271 174.900 -0.475 0.000 1.277 26 G CA -0.168 44.229 45.100 -1.172 0.000 0.910 26 G HN 0.455 nan 8.290 nan 0.000 0.576 27 P HA 0.445 nan 4.420 nan 0.000 0.269 27 P C -0.522 176.566 177.300 -0.354 0.000 1.215 27 P CA 0.177 63.132 63.100 -0.242 0.000 0.780 27 P CB 0.376 32.038 31.700 -0.064 0.000 0.898 28 F N 1.076 121.067 119.950 0.068 0.000 2.457 28 F HA 0.351 4.879 4.527 0.000 0.000 0.330 28 F C -1.003 174.829 175.800 0.052 0.000 1.069 28 F CA -2.163 55.894 58.000 0.095 0.000 1.009 28 F CB 0.166 39.271 39.000 0.174 0.000 1.276 28 F HN 0.202 nan 8.300 nan 0.000 0.492 29 P HA -0.076 nan 4.420 nan 0.000 0.225 29 P C -0.990 176.190 177.300 -0.201 0.000 1.156 29 P CA 1.400 64.488 63.100 -0.021 0.000 0.787 29 P CB 0.065 31.733 31.700 -0.054 0.000 0.802 30 Y N -1.052 119.346 120.300 0.164 0.000 2.409 30 Y HA 0.228 4.778 4.550 0.001 0.000 0.343 30 Y C 1.822 177.789 175.900 0.112 0.000 0.973 30 Y CA -0.592 57.573 58.100 0.108 0.000 1.064 30 Y CB 1.347 39.852 38.460 0.074 0.000 1.207 30 Y HN -0.235 nan 8.280 nan 0.000 0.452 31 S N 0.429 116.258 115.700 0.216 0.000 2.447 31 S HA -0.142 4.328 4.470 0.000 0.000 0.233 31 S C 1.125 175.795 174.600 0.117 0.000 1.006 31 S CA 1.030 59.324 58.200 0.157 0.000 0.957 31 S CB 0.001 63.269 63.200 0.112 0.000 0.773 31 S HN 0.746 nan 8.310 nan 0.000 0.507 32 Q N 1.140 121.005 119.800 0.109 0.000 2.451 32 Q HA 0.169 4.510 4.340 0.000 0.000 0.206 32 Q C -0.542 175.419 176.000 -0.065 0.000 0.947 32 Q CA 0.270 56.089 55.803 0.026 0.000 0.937 32 Q CB -0.279 28.469 28.738 0.018 0.000 1.025 32 Q HN 0.582 nan 8.270 nan 0.000 0.511 33 D N 0.472 120.837 120.400 -0.057 0.000 2.450 33 D HA 0.187 4.828 4.640 0.000 0.000 0.247 33 D C 1.140 177.118 176.300 -0.536 0.000 1.162 33 D CA 1.126 54.935 54.000 -0.319 0.000 0.879 33 D CB 0.861 41.522 40.800 -0.232 0.000 1.163 33 D HN 0.358 nan 8.370 nan 0.000 0.472 34 G N 0.934 109.197 108.800 -0.895 0.000 2.201 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.212 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.212 34 G C 0.480 175.247 174.900 -0.223 0.000 0.994 34 G CA 0.091 44.830 45.100 -0.602 0.000 0.644 34 G HN 0.690 nan 8.290 nan 0.000 0.508 35 V N -0.381 119.429 119.914 -0.174 0.000 3.096 35 V HA 0.675 4.795 4.120 0.000 0.000 0.306 35 V C 1.445 177.567 176.094 0.046 0.000 1.088 35 V CA -0.566 61.728 62.300 -0.010 0.000 1.129 35 V CB 1.280 33.086 31.823 -0.027 0.000 1.014 35 V HN 0.681 nan 8.190 nan 0.000 0.486 36 V N 3.298 123.197 119.914 -0.024 0.000 2.788 36 V HA 0.075 4.195 4.120 0.000 0.000 0.307 36 V C 0.082 176.090 176.094 -0.143 0.000 1.069 36 V CA 0.413 62.513 62.300 -0.334 0.000 1.173 36 V CB 0.176 31.678 31.823 -0.534 0.000 0.925 36 V HN 0.815 nan 8.190 nan 0.000 0.492 37 F N 3.844 123.621 119.950 -0.288 0.000 2.404 37 F HA 0.312 4.840 4.527 0.000 0.000 0.354 37 F C 1.203 176.933 175.800 -0.117 0.000 1.122 37 F CA -0.222 57.687 58.000 -0.151 0.000 1.080 37 F CB 1.263 40.216 39.000 -0.079 0.000 1.131 37 F HN 0.576 nan 8.300 nan 0.000 0.471 38 Q N 2.819 122.227 119.800 -0.653 0.000 2.432 38 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 38 Q C 0.459 176.144 176.000 -0.524 0.000 0.945 38 Q CA 0.503 56.067 55.803 -0.398 0.000 0.924 38 Q CB -0.064 28.511 28.738 -0.272 0.000 1.016 38 Q HN 0.811 nan 8.270 nan 0.000 0.503 39 N N 0.782 118.758 118.700 -1.207 0.000 2.727 39 N HA -0.242 4.498 4.740 0.000 0.000 0.249 39 N C 0.433 175.712 175.510 -0.384 0.000 1.048 39 N CA 0.665 53.299 53.050 -0.693 0.000 0.714 39 N CB -0.679 37.618 38.487 -0.317 0.000 0.959 39 N HN 0.302 nan 8.380 nan 0.000 0.544 40 R N -0.118 120.121 120.500 -0.434 0.000 2.152 40 R HA -0.106 4.234 4.340 0.000 0.000 0.232 40 R C 0.691 176.902 176.300 -0.148 0.000 1.117 40 R CA 1.735 57.694 56.100 -0.235 0.000 0.981 40 R CB 0.079 30.239 30.300 -0.232 0.000 0.870 40 R HN 0.399 nan 8.270 nan 0.000 0.451 41 E N -0.492 119.636 120.200 -0.121 0.000 2.479 41 E HA 0.066 4.416 4.350 0.000 0.000 0.193 41 E C 0.285 176.859 176.600 -0.044 0.000 1.049 41 E CA 0.210 56.578 56.400 -0.053 0.000 0.870 41 E CB 0.752 30.449 29.700 -0.004 0.000 0.944 41 E HN 0.139 nan 8.360 nan 0.000 0.492 42 S N -0.654 115.000 115.700 -0.077 0.000 3.561 42 S HA -0.205 4.265 4.470 0.000 0.000 0.318 42 S C 1.206 175.773 174.600 -0.056 0.000 1.181 42 S CA 0.464 58.623 58.200 -0.069 0.000 0.916 42 S CB -1.566 61.608 63.200 -0.044 0.000 0.966 42 S HN 0.236 nan 8.310 nan 0.000 0.550 43 V N 0.255 120.149 119.914 -0.034 0.000 2.332 43 V HA -0.087 4.033 4.120 0.000 0.000 0.248 43 V C 1.583 177.601 176.094 -0.127 0.000 1.055 43 V CA 2.061 64.361 62.300 0.001 0.000 1.038 43 V CB -0.402 31.532 31.823 0.186 0.000 0.651 43 V HN 0.560 nan 8.190 nan 0.000 0.450 44 L N -0.279 120.755 121.223 -0.314 0.000 2.431 44 L HA 0.359 4.699 4.340 0.000 0.000 0.260 44 L C -2.306 174.452 176.870 -0.187 0.000 1.098 44 L CA -2.018 52.551 54.840 -0.450 0.000 0.800 44 L CB 0.086 41.569 42.059 -0.960 0.000 1.210 44 L HN -0.018 nan 8.230 nan 0.000 0.465 45 P HA 0.002 nan 4.420 nan 0.000 0.267 45 P C -0.698 176.616 177.300 0.023 0.000 1.200 45 P CA -0.029 63.073 63.100 0.003 0.000 0.772 45 P CB 0.309 32.034 31.700 0.041 0.000 0.855 46 T N 4.664 119.205 114.554 -0.022 0.000 2.867 46 T HA 0.138 4.488 4.350 0.000 0.000 0.297 46 T C 0.116 174.747 174.700 -0.114 0.000 0.989 46 T CA 0.205 62.284 62.100 -0.034 0.000 1.159 46 T CB -0.230 68.614 68.868 -0.041 0.000 0.928 46 T HN 0.321 nan 8.240 nan 0.000 0.538 47 Q N 1.217 120.941 119.800 -0.127 0.000 2.553 47 Q HA 0.454 4.794 4.340 0.000 0.000 0.293 47 Q C -0.212 175.717 176.000 -0.117 0.000 1.038 47 Q CA -0.818 54.799 55.803 -0.311 0.000 0.777 47 Q CB 1.931 30.120 28.738 -0.915 0.000 1.487 47 Q HN 0.762 nan 8.270 nan 0.000 0.426 48 S N -0.325 115.324 115.700 -0.084 0.000 2.600 48 S HA 0.271 4.741 4.470 0.000 0.000 0.265 48 S C -0.117 174.528 174.600 0.075 0.000 1.325 48 S CA -0.540 57.676 58.200 0.027 0.000 1.002 48 S CB 0.257 63.483 63.200 0.044 0.000 0.921 48 S HN 0.527 nan 8.310 nan 0.000 0.554 49 Y N 1.436 121.730 120.300 -0.009 0.000 2.717 49 Y HA 0.353 4.903 4.550 0.000 0.000 0.330 49 Y C 1.478 177.375 175.900 -0.005 0.000 1.217 49 Y CA 1.422 59.512 58.100 -0.016 0.000 1.506 49 Y CB -0.349 38.093 38.460 -0.030 0.000 1.268 49 Y HN 1.262 nan 8.280 nan 0.000 0.561 50 G N 3.927 112.349 108.800 -0.631 0.000 2.194 50 G HA2 -0.410 3.551 3.960 0.000 0.000 0.236 50 G HA3 -0.410 3.551 3.960 0.000 0.000 0.236 50 G C 0.660 175.405 174.900 -0.258 0.000 0.987 50 G CA 0.401 45.181 45.100 -0.533 0.000 0.635 50 G HN 0.803 nan 8.290 nan 0.000 0.520 51 Y N 0.531 120.653 120.300 -0.295 0.000 2.242 51 Y HA 0.306 4.857 4.550 0.001 0.000 0.291 51 Y C 1.135 176.840 175.900 -0.325 0.000 1.137 51 Y CA 1.487 59.396 58.100 -0.318 0.000 1.181 51 Y CB 0.047 38.215 38.460 -0.487 0.000 0.989 51 Y HN 0.360 nan 8.280 nan 0.000 0.527 52 Y N -0.400 119.921 120.300 0.034 0.000 2.387 52 Y HA 0.458 5.009 4.550 0.000 0.000 0.336 52 Y C -0.549 175.214 175.900 -0.229 0.000 1.067 52 Y CA -0.892 57.255 58.100 0.079 0.000 1.114 52 Y CB 1.239 39.866 38.460 0.277 0.000 1.208 52 Y HN -0.076 nan 8.280 nan 0.000 0.458 53 H N -0.450 118.778 119.070 0.263 0.000 2.928 53 H HA 0.396 4.952 4.556 0.000 0.000 0.371 53 H C -1.229 174.097 175.328 -0.003 0.000 1.186 53 H CA -1.299 54.797 56.048 0.080 0.000 1.134 53 H CB 1.898 31.663 29.762 0.004 0.000 1.824 53 H HN 0.631 nan 8.280 nan 0.000 0.554 54 E N 1.099 121.214 120.200 -0.142 0.000 2.256 54 E HA 0.577 4.927 4.350 0.000 0.000 0.267 54 E C -1.516 174.734 176.600 -0.583 0.000 0.892 54 E CA -0.926 55.356 56.400 -0.197 0.000 0.775 54 E CB 2.161 31.829 29.700 -0.054 0.000 1.207 54 E HN 0.478 nan 8.360 nan 0.000 0.420 55 Y N 0.177 120.452 120.300 -0.043 0.000 2.470 55 Y HA 0.280 4.830 4.550 0.000 0.000 0.341 55 Y C -0.171 175.705 175.900 -0.040 0.000 1.021 55 Y CA -1.131 56.925 58.100 -0.073 0.000 1.025 55 Y CB 2.558 40.978 38.460 -0.067 0.000 1.266 55 Y HN 0.458 nan 8.280 nan 0.000 0.448 56 T N 2.622 117.235 114.554 0.099 0.000 2.930 56 T HA 0.278 4.628 4.350 0.000 0.000 0.306 56 T C -0.245 174.529 174.700 0.123 0.000 1.045 56 T CA -0.281 61.849 62.100 0.049 0.000 1.134 56 T CB 0.413 69.303 68.868 0.035 0.000 0.961 56 T HN 0.319 nan 8.240 nan 0.000 0.545 57 V N 5.063 125.025 119.914 0.079 0.000 2.328 57 V HA 0.294 4.414 4.120 0.000 0.000 0.278 57 V C 0.562 176.716 176.094 0.101 0.000 1.021 57 V CA -0.745 61.629 62.300 0.123 0.000 0.838 57 V CB 0.701 32.631 31.823 0.178 0.000 0.999 57 V HN 0.776 nan 8.190 nan 0.000 0.447 58 I N 3.971 124.616 120.570 0.126 0.000 2.710 58 I HA 0.029 4.199 4.170 0.000 0.000 0.286 58 I C 0.829 176.999 176.117 0.088 0.000 1.181 58 I CA 0.815 62.187 61.300 0.120 0.000 1.430 58 I CB 0.651 38.733 38.000 0.137 0.000 1.367 58 I HN 0.526 nan 8.210 nan 0.000 0.577 59 T N 7.620 122.218 114.554 0.074 0.000 2.744 59 T HA 0.281 4.632 4.350 0.000 0.000 0.291 59 T C -2.235 172.498 174.700 0.055 0.000 0.957 59 T CA -1.144 60.990 62.100 0.057 0.000 1.002 59 T CB 0.972 69.865 68.868 0.041 0.000 0.919 59 T HN 0.312 nan 8.240 nan 0.000 0.468 60 P HA 0.200 nan 4.420 nan 0.000 0.262 60 P C 1.106 178.428 177.300 0.036 0.000 1.182 60 P CA 0.812 63.936 63.100 0.040 0.000 0.761 60 P CB 0.288 32.007 31.700 0.031 0.000 0.795 61 G N 1.956 110.778 108.800 0.037 0.000 2.234 61 G HA2 -0.237 3.724 3.960 0.000 0.000 0.260 61 G HA3 -0.237 3.724 3.960 0.000 0.000 0.260 61 G C 0.479 175.402 174.900 0.038 0.000 0.987 61 G CA 0.059 45.179 45.100 0.033 0.000 0.625 61 G HN 0.877 nan 8.290 nan 0.000 0.532 62 A N 0.004 122.852 122.820 0.046 0.000 2.440 62 A HA 0.680 5.000 4.320 0.000 0.000 0.251 62 A C 1.303 178.925 177.584 0.063 0.000 1.089 62 A CA 0.849 52.916 52.037 0.050 0.000 0.779 62 A CB 0.216 19.247 19.000 0.052 0.000 1.022 62 A HN 0.489 nan 8.150 nan 0.000 0.492 63 R N 0.406 120.940 120.500 0.057 0.000 2.153 63 R HA 0.013 4.353 4.340 0.000 0.000 0.218 63 R C 0.995 177.349 176.300 0.090 0.000 1.072 63 R CA 1.342 57.482 56.100 0.067 0.000 0.990 63 R CB -0.193 30.137 30.300 0.049 0.000 0.889 63 R HN 0.888 nan 8.270 nan 0.000 0.452 64 T N -2.504 112.095 114.554 0.076 0.000 2.889 64 T HA 0.267 4.617 4.350 0.000 0.000 0.278 64 T C 0.903 175.634 174.700 0.050 0.000 0.995 64 T CA -0.924 61.216 62.100 0.067 0.000 0.966 64 T CB 1.649 70.542 68.868 0.042 0.000 1.237 64 T HN -0.075 nan 8.240 nan 0.000 0.591 65 R N 0.246 120.727 120.500 -0.032 0.000 2.316 65 R HA 0.229 4.569 4.340 0.000 0.000 0.202 65 R C 1.588 177.865 176.300 -0.039 0.000 1.029 65 R CA 0.598 56.633 56.100 -0.109 0.000 1.018 65 R CB -1.154 28.999 30.300 -0.246 0.000 0.888 65 R HN 1.000 nan 8.270 nan 0.000 0.471 66 G N 0.636 109.440 108.800 0.006 0.000 2.601 66 G HA2 -0.383 3.577 3.960 0.000 0.000 0.252 66 G HA3 -0.383 3.577 3.960 0.000 0.000 0.252 66 G C 0.533 175.441 174.900 0.014 0.000 1.294 66 G CA 0.405 45.514 45.100 0.014 0.000 0.912 66 G HN 0.318 nan 8.290 nan 0.000 0.574 67 T N -2.231 112.310 114.554 -0.022 0.000 3.044 67 T HA 0.465 4.815 4.350 0.000 0.000 0.260 67 T C 0.825 175.363 174.700 -0.269 0.000 1.019 67 T CA 0.565 62.627 62.100 -0.062 0.000 0.921 67 T CB 0.133 68.991 68.868 -0.017 0.000 1.053 67 T HN 0.710 nan 8.240 nan 0.000 0.533 68 R N 1.443 121.801 120.500 -0.236 0.000 2.393 68 R HA 0.743 5.084 4.340 0.000 0.000 0.310 68 R C -0.386 175.726 176.300 -0.314 0.000 0.968 68 R CA -0.849 55.063 56.100 -0.313 0.000 0.867 68 R CB 1.181 31.430 30.300 -0.086 0.000 1.124 68 R HN 0.118 nan 8.270 nan 0.000 0.450 69 R N 2.524 122.764 120.500 -0.434 0.000 2.739 69 R HA 0.492 4.832 4.340 0.000 0.000 0.271 69 R C -0.769 175.457 176.300 -0.123 0.000 1.010 69 R CA -0.882 55.064 56.100 -0.257 0.000 0.897 69 R CB 1.721 31.811 30.300 -0.350 0.000 1.236 69 R HN 0.514 nan 8.270 nan 0.000 0.466 70 I N 2.208 122.819 120.570 0.068 0.000 2.378 70 I HA 0.330 4.501 4.170 0.000 0.000 0.291 70 I C -0.510 175.721 176.117 0.189 0.000 0.992 70 I CA -1.039 60.364 61.300 0.171 0.000 1.154 70 I CB 1.579 39.697 38.000 0.196 0.000 1.315 70 I HN 0.271 nan 8.210 nan 0.000 0.448 71 I N 5.343 126.012 120.570 0.166 0.000 2.339 71 I HA 0.214 4.384 4.170 0.000 0.000 0.290 71 I C 0.631 176.929 176.117 0.301 0.000 0.994 71 I CA -0.428 60.932 61.300 0.100 0.000 1.191 71 I CB 1.579 39.415 38.000 -0.273 0.000 1.343 71 I HN 0.527 nan 8.210 nan 0.000 0.458 72 T N 2.513 117.284 114.554 0.361 0.000 2.889 72 T HA 0.766 5.116 4.350 0.000 0.000 0.291 72 T C 0.289 175.239 174.700 0.417 0.000 0.995 72 T CA -0.743 61.547 62.100 0.317 0.000 1.092 72 T CB 1.337 70.365 68.868 0.265 0.000 0.954 72 T HN 0.714 nan 8.240 nan 0.000 0.506 73 G N 0.982 109.976 108.800 0.323 0.000 2.441 73 G HA2 0.437 4.397 3.960 0.000 0.000 0.334 73 G HA3 0.437 4.397 3.960 0.000 0.000 0.334 73 G C 0.554 175.257 174.900 -0.327 0.000 1.161 73 G CA -0.674 44.471 45.100 0.076 0.000 0.935 73 G HN 0.667 nan 8.290 nan 0.000 0.488 74 E N 0.197 119.767 120.200 -1.050 0.000 2.204 74 E HA -0.028 4.323 4.350 0.000 0.000 0.194 74 E C 1.840 178.244 176.600 -0.326 0.000 0.989 74 E CA 0.580 56.597 56.400 -0.637 0.000 0.824 74 E CB -0.111 29.162 29.700 -0.712 0.000 0.756 74 E HN 0.540 nan 8.360 nan 0.000 0.477 75 A N 1.126 123.810 122.820 -0.227 0.000 2.406 75 A HA 0.122 4.442 4.320 0.000 0.000 0.243 75 A C 0.649 178.215 177.584 -0.031 0.000 1.082 75 A CA 0.290 52.310 52.037 -0.028 0.000 0.786 75 A CB 0.061 19.120 19.000 0.098 0.000 1.029 75 A HN 0.114 nan 8.150 nan 0.000 0.495 76 T N 0.804 115.350 114.554 -0.014 0.000 2.888 76 T HA 0.294 4.645 4.350 0.000 0.000 0.301 76 T C 0.351 175.040 174.700 -0.018 0.000 1.001 76 T CA 0.675 62.763 62.100 -0.019 0.000 1.147 76 T CB 0.038 68.898 68.868 -0.014 0.000 0.931 76 T HN 0.857 nan 8.240 nan 0.000 0.541 77 Q N 0.036 119.819 119.800 -0.029 0.000 2.489 77 Q HA -0.183 4.157 4.340 0.000 0.000 0.259 77 Q C -0.202 175.764 176.000 -0.056 0.000 0.934 77 Q CA 1.267 57.047 55.803 -0.037 0.000 1.131 77 Q CB -2.109 26.612 28.738 -0.029 0.000 1.472 77 Q HN 1.006 nan 8.270 nan 0.000 0.560 78 E N 1.138 121.308 120.200 -0.051 0.000 2.055 78 E HA 0.387 4.737 4.350 0.000 0.000 0.274 78 E C -1.091 175.440 176.600 -0.115 0.000 0.949 78 E CA -0.151 56.196 56.400 -0.088 0.000 0.775 78 E CB 0.539 30.260 29.700 0.034 0.000 1.097 78 E HN 0.103 nan 8.360 nan 0.000 0.404 79 D N 2.838 123.071 120.400 -0.279 0.000 2.859 79 D HA 0.290 4.930 4.640 0.000 0.000 0.223 79 D C -1.568 174.536 176.300 -0.325 0.000 1.218 79 D CA -0.414 53.491 54.000 -0.158 0.000 0.850 79 D CB 1.121 41.897 40.800 -0.040 0.000 1.656 79 D HN 0.275 nan 8.370 nan 0.000 0.484 80 Y N 0.735 121.108 120.300 0.121 0.000 2.409 80 Y HA 0.451 5.001 4.550 0.000 0.000 0.343 80 Y C -0.974 175.074 175.900 0.247 0.000 0.973 80 Y CA -1.131 57.068 58.100 0.165 0.000 1.064 80 Y CB 1.434 39.929 38.460 0.059 0.000 1.207 80 Y HN 0.419 nan 8.280 nan 0.000 0.452 81 Y N 1.561 122.023 120.300 0.270 0.000 2.361 81 Y HA 0.573 5.124 4.550 0.000 0.000 0.332 81 Y C -0.242 175.718 175.900 0.100 0.000 1.101 81 Y CA -0.447 57.740 58.100 0.146 0.000 1.137 81 Y CB 1.660 40.158 38.460 0.063 0.000 1.207 81 Y HN 0.630 nan 8.280 nan 0.000 0.463 82 T N 3.279 117.401 114.554 -0.719 0.000 2.861 82 T HA 0.474 4.824 4.350 0.000 0.000 0.287 82 T C 0.400 174.417 174.700 -1.137 0.000 1.003 82 T CA -0.136 61.458 62.100 -0.843 0.000 0.977 82 T CB 0.946 69.156 68.868 -1.095 0.000 0.996 82 T HN 0.900 nan 8.240 nan 0.000 0.448 83 G N 2.035 110.466 108.800 -0.615 0.000 3.192 83 G HA2 0.200 4.161 3.960 0.000 0.000 0.239 83 G HA3 0.200 4.161 3.960 0.000 0.000 0.239 83 G C 0.223 174.988 174.900 -0.225 0.000 1.084 83 G CA -0.133 44.764 45.100 -0.338 0.000 0.784 83 G HN 0.780 nan 8.290 nan 0.000 0.540 84 D N -1.706 118.529 120.400 -0.274 0.000 2.891 84 D HA 0.082 4.722 4.640 0.000 0.000 0.332 84 D C 0.443 176.663 176.300 -0.134 0.000 1.369 84 D CA -1.140 52.764 54.000 -0.159 0.000 0.827 84 D CB -1.170 39.559 40.800 -0.119 0.000 1.141 84 D HN 0.199 nan 8.370 nan 0.000 0.464 85 H N 1.047 119.887 119.070 -0.383 0.000 2.748 85 H HA -0.288 4.268 4.556 0.000 0.000 0.322 85 H C -0.629 174.545 175.328 -0.257 0.000 1.208 85 H CA 1.249 57.065 56.048 -0.387 0.000 1.151 85 H CB -1.433 28.240 29.762 -0.148 0.000 1.505 85 H HN 0.473 nan 8.280 nan 0.000 0.429 86 Y N -4.112 115.971 120.300 -0.362 0.000 4.929 86 Y HA -0.363 4.187 4.550 0.000 0.000 0.252 86 Y C 1.729 177.447 175.900 -0.302 0.000 0.950 86 Y CA 1.329 59.184 58.100 -0.408 0.000 1.935 86 Y CB -1.997 36.444 38.460 -0.032 0.000 1.440 86 Y HN 0.453 nan 8.280 nan 0.000 0.567 87 A N 0.021 122.750 122.820 -0.152 0.000 1.897 87 A HA 0.197 4.517 4.320 0.000 0.000 0.215 87 A C 1.412 178.934 177.584 -0.104 0.000 1.181 87 A CA 1.923 53.924 52.037 -0.059 0.000 0.620 87 A CB -0.216 18.761 19.000 -0.039 0.000 0.821 87 A HN 0.690 nan 8.150 nan 0.000 0.443 88 T N -4.272 110.114 114.554 -0.280 0.000 2.896 88 T HA 0.701 5.051 4.350 0.000 0.000 0.297 88 T C -0.915 173.515 174.700 -0.450 0.000 1.108 88 T CA -0.709 61.286 62.100 -0.175 0.000 1.004 88 T CB 1.540 70.371 68.868 -0.062 0.000 1.159 88 T HN 0.102 nan 8.240 nan 0.000 0.499 89 F N 0.045 120.004 119.950 0.016 0.000 2.588 89 F HA 0.706 5.233 4.527 0.001 0.000 0.310 89 F C 0.092 175.974 175.800 0.136 0.000 1.082 89 F CA -0.790 57.243 58.000 0.056 0.000 0.929 89 F CB 2.878 41.888 39.000 0.016 0.000 1.254 89 F HN 0.688 nan 8.300 nan 0.000 0.455 90 S N 2.060 117.997 115.700 0.396 0.000 2.526 90 S HA 0.568 5.038 4.470 0.000 0.000 0.293 90 S C -1.341 173.443 174.600 0.306 0.000 1.092 90 S CA -0.594 57.788 58.200 0.304 0.000 0.980 90 S CB 2.018 65.343 63.200 0.209 0.000 1.048 90 S HN 0.489 nan 8.310 nan 0.000 0.483 91 L N 3.250 124.587 121.223 0.191 0.000 2.410 91 L HA 0.422 4.763 4.340 0.000 0.000 0.273 91 L C -0.762 176.097 176.870 -0.020 0.000 1.152 91 L CA 0.222 55.041 54.840 -0.034 0.000 0.855 91 L CB -0.108 41.920 42.059 -0.053 0.000 1.129 91 L HN 0.571 nan 8.230 nan 0.000 0.463 92 I N 4.400 124.932 120.570 -0.062 0.000 2.342 92 I HA 0.168 4.339 4.170 0.000 0.000 0.291 92 I C -0.217 175.870 176.117 -0.050 0.000 1.010 92 I CA -0.347 60.934 61.300 -0.030 0.000 1.308 92 I CB 1.033 39.026 38.000 -0.013 0.000 1.400 92 I HN 0.526 nan 8.210 nan 0.000 0.488 93 D N 6.155 126.533 120.400 -0.036 0.000 2.443 93 D HA 0.143 4.783 4.640 0.000 0.000 0.221 93 D C 0.536 176.816 176.300 -0.034 0.000 1.097 93 D CA -0.209 53.771 54.000 -0.033 0.000 0.865 93 D CB 1.125 41.911 40.800 -0.023 0.000 1.034 93 D HN 0.481 nan 8.370 nan 0.000 0.511 94 Q N 1.181 120.960 119.800 -0.034 0.000 2.515 94 Q HA -0.045 4.295 4.340 0.000 0.000 0.212 94 Q C 1.534 177.518 176.000 -0.027 0.000 0.970 94 Q CA 0.788 56.572 55.803 -0.032 0.000 0.941 94 Q CB 0.256 28.975 28.738 -0.032 0.000 0.998 94 Q HN 0.551 nan 8.270 nan 0.000 0.518 95 T N -3.002 111.537 114.554 -0.024 0.000 3.113 95 T HA 0.059 4.409 4.350 0.000 0.000 0.256 95 T C 0.846 175.534 174.700 -0.019 0.000 1.131 95 T CA 0.106 62.194 62.100 -0.020 0.000 1.074 95 T CB -0.384 68.474 68.868 -0.016 0.000 0.944 95 T HN 0.378 nan 8.240 nan 0.000 0.516 96 c N 0.000 118.587 118.600 -0.022 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 96 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568