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 3hkz_1_W DATA FIRST_RESID 1 DATA SEQUENCE MLIPIRCFTc GSLIADKWQS FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHVDIINEVI HYTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 L N 1.353 122.604 121.223 0.046 0.000 0.587 2 L HA -0.226 4.115 4.340 0.001 0.000 0.356 2 L C -0.796 175.949 176.870 -0.208 0.000 0.981 2 L CA 0.101 54.924 54.840 -0.029 0.000 1.223 2 L CB -0.342 41.681 42.059 -0.060 0.000 0.020 2 L HN 0.703 nan 8.230 nan 0.000 0.091 3 I N 0.701 120.991 120.570 -0.466 0.000 2.638 3 I HA 0.336 4.506 4.170 0.001 0.000 0.286 3 I C -2.034 173.745 176.117 -0.563 0.000 1.088 3 I CA -1.471 59.262 61.300 -0.945 0.000 1.397 3 I CB 0.070 37.575 38.000 -0.825 0.000 1.414 3 I HN 0.256 nan 8.210 nan 0.000 0.566 4 P HA 0.221 nan 4.420 nan 0.000 0.282 4 P C -0.378 176.736 177.300 -0.310 0.000 1.262 4 P CA -0.428 62.441 63.100 -0.384 0.000 0.773 4 P CB 0.595 31.962 31.700 -0.556 0.000 0.879 5 I N 4.148 124.607 120.570 -0.185 0.000 2.662 5 I HA 0.082 4.252 4.170 0.001 0.000 0.285 5 I C 0.266 176.300 176.117 -0.137 0.000 1.161 5 I CA 0.246 61.470 61.300 -0.128 0.000 1.415 5 I CB -0.828 37.132 38.000 -0.067 0.000 1.385 5 I HN 0.407 nan 8.210 nan 0.000 0.552 6 R N 3.716 124.131 120.500 -0.141 0.000 1.134 6 R HA -0.180 4.160 4.340 0.001 0.000 0.422 6 R C -0.495 175.656 176.300 -0.247 0.000 1.353 6 R CA 0.640 56.658 56.100 -0.137 0.000 1.224 6 R CB -1.229 29.030 30.300 -0.069 0.000 3.509 6 R HN 0.981 nan 8.270 nan 0.000 0.499 7 C N 5.418 124.581 119.300 -0.228 0.000 2.648 7 C HA 0.220 4.680 4.460 0.001 0.000 0.415 7 C C 2.010 176.898 174.990 -0.171 0.000 1.366 7 C CA -0.280 58.556 59.018 -0.304 0.000 1.756 7 C CB -0.950 26.678 27.740 -0.188 0.000 2.549 7 C HN 0.646 nan 8.230 nan 0.000 0.597 8 F N 3.254 123.172 119.950 -0.053 0.000 2.045 8 F HA -0.228 4.299 4.527 0.001 0.000 0.297 8 F C 2.506 178.286 175.800 -0.034 0.000 1.114 8 F CA 2.152 60.127 58.000 -0.042 0.000 1.207 8 F CB -0.961 38.017 39.000 -0.037 0.000 0.964 8 F HN 0.665 nan 8.300 nan 0.000 0.486 9 T N -0.080 114.568 114.554 0.158 0.000 2.564 9 T HA -0.270 4.080 4.350 0.001 0.000 0.259 9 T C 2.064 176.775 174.700 0.018 0.000 1.087 9 T CA 1.814 63.957 62.100 0.072 0.000 1.184 9 T CB -0.891 68.002 68.868 0.042 0.000 0.864 9 T HN 0.635 nan 8.240 nan 0.000 0.403 10 c N 0.928 119.517 118.600 -0.019 0.000 2.485 10 c HA 0.574 5.144 4.570 0.001 0.000 0.277 10 c C 2.329 176.404 174.090 -0.026 0.000 1.376 10 c CA 0.164 56.471 56.329 -0.037 0.000 1.759 10 c CB -0.997 41.473 42.510 -0.066 0.000 1.970 10 c HN 0.889 nan 8.230 nan 0.000 0.509 11 G N 1.246 110.030 108.800 -0.026 0.000 2.175 11 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 11 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 11 G C 0.361 175.242 174.900 -0.031 0.000 0.982 11 G CA 0.910 45.998 45.100 -0.021 0.000 0.641 11 G HN 1.415 nan 8.290 nan 0.000 0.527 12 S N -0.401 115.276 115.700 -0.038 0.000 2.612 12 S HA 0.626 5.097 4.470 0.001 0.000 0.253 12 S C 0.653 175.229 174.600 -0.040 0.000 1.346 12 S CA -0.145 58.036 58.200 -0.031 0.000 0.976 12 S CB 0.987 64.171 63.200 -0.026 0.000 0.949 12 S HN 0.772 nan 8.310 nan 0.000 0.584 13 L N 0.873 122.082 121.223 -0.024 0.000 2.418 13 L HA 0.337 4.677 4.340 0.001 0.000 0.265 13 L C 0.845 177.695 176.870 -0.032 0.000 1.143 13 L CA -0.097 54.729 54.840 -0.025 0.000 0.809 13 L CB 0.618 42.678 42.059 0.001 0.000 1.124 13 L HN 0.698 nan 8.230 nan 0.000 0.456 14 I N 0.429 120.966 120.570 -0.055 0.000 3.626 14 I HA 0.127 4.297 4.170 0.001 0.000 0.256 14 I C 2.035 178.137 176.117 -0.025 0.000 1.105 14 I CA 0.944 62.196 61.300 -0.080 0.000 1.656 14 I CB -1.253 36.630 38.000 -0.195 0.000 1.672 14 I HN 0.648 nan 8.210 nan 0.000 0.421 15 A N 2.163 124.945 122.820 -0.063 0.000 1.884 15 A HA -0.291 4.030 4.320 0.001 0.000 0.219 15 A C 1.863 179.517 177.584 0.117 0.000 1.197 15 A CA 2.695 54.721 52.037 -0.019 0.000 0.637 15 A CB -1.220 17.741 19.000 -0.065 0.000 0.827 15 A HN 0.683 nan 8.150 nan 0.000 0.450 16 D N 0.082 120.536 120.400 0.091 0.000 2.170 16 D HA -0.256 4.385 4.640 0.001 0.000 0.193 16 D C 1.529 177.934 176.300 0.174 0.000 1.004 16 D CA 2.080 56.149 54.000 0.114 0.000 0.860 16 D CB -0.557 40.289 40.800 0.076 0.000 0.931 16 D HN 0.582 nan 8.370 nan 0.000 0.448 17 K N -1.296 119.246 120.400 0.236 0.000 2.400 17 K HA 0.027 4.347 4.320 0.001 0.000 0.194 17 K C 1.707 178.635 176.600 0.546 0.000 1.033 17 K CA -0.027 56.464 56.287 0.340 0.000 1.021 17 K CB -0.164 32.587 32.500 0.418 0.000 0.808 17 K HN 0.142 nan 8.250 nan 0.000 0.505 18 W N 2.763 124.230 121.300 0.277 0.000 2.317 18 W HA -0.222 4.439 4.660 0.001 0.000 0.318 18 W C 1.025 177.741 176.519 0.329 0.000 1.227 18 W CA 1.520 59.037 57.345 0.287 0.000 1.269 18 W CB -0.071 29.437 29.460 0.080 0.000 1.155 18 W HN 0.027 nan 8.180 nan 0.000 0.484 19 Q N 0.093 119.991 119.800 0.163 0.000 2.362 19 Q HA -0.034 4.307 4.340 0.001 0.000 0.210 19 Q C 1.083 177.015 176.000 -0.114 0.000 0.924 19 Q CA 1.048 56.797 55.803 -0.089 0.000 0.982 19 Q CB -0.565 28.203 28.738 0.051 0.000 1.028 19 Q HN 0.453 nan 8.270 nan 0.000 0.482 20 S N -2.638 112.998 115.700 -0.107 0.000 2.648 20 S HA 0.113 4.583 4.470 0.001 0.000 0.270 20 S C 1.060 175.518 174.600 -0.238 0.000 1.080 20 S CA -0.409 57.691 58.200 -0.168 0.000 1.159 20 S CB -0.154 62.940 63.200 -0.176 0.000 1.091 20 S HN 0.174 nan 8.310 nan 0.000 0.605 21 F N 3.504 123.310 119.950 -0.241 0.000 2.025 21 F HA 0.102 4.630 4.527 0.001 0.000 0.291 21 F C 2.482 178.136 175.800 -0.243 0.000 1.150 21 F CA 1.237 59.117 58.000 -0.200 0.000 1.166 21 F CB -0.448 38.452 39.000 -0.166 0.000 0.995 21 F HN 0.187 nan 8.300 nan 0.000 0.474 22 I N -0.981 119.478 120.570 -0.186 0.000 2.454 22 I HA -0.165 4.005 4.170 0.001 0.000 0.254 22 I C 1.819 177.818 176.117 -0.197 0.000 1.156 22 I CA 1.287 62.451 61.300 -0.227 0.000 1.433 22 I CB -2.501 35.269 38.000 -0.383 0.000 1.082 22 I HN 0.126 nan 8.210 nan 0.000 0.432 23 T N 2.257 116.669 114.554 -0.235 0.000 2.555 23 T HA -0.194 4.157 4.350 0.001 0.000 0.264 23 T C 2.011 176.644 174.700 -0.111 0.000 1.083 23 T CA 2.592 64.594 62.100 -0.162 0.000 1.179 23 T CB -0.281 68.490 68.868 -0.161 0.000 0.863 23 T HN 0.417 nan 8.240 nan 0.000 0.412 24 R N 0.341 120.773 120.500 -0.113 0.000 2.083 24 R HA -0.073 4.268 4.340 0.001 0.000 0.237 24 R C 2.567 178.832 176.300 -0.058 0.000 1.137 24 R CA 1.240 57.288 56.100 -0.088 0.000 0.951 24 R CB -1.035 29.200 30.300 -0.108 0.000 0.851 24 R HN 0.212 nan 8.270 nan 0.000 0.434 25 V N 2.091 121.978 119.914 -0.045 0.000 2.324 25 V HA -0.284 3.837 4.120 0.001 0.000 0.250 25 V C 1.803 177.887 176.094 -0.018 0.000 1.060 25 V CA 1.860 64.151 62.300 -0.014 0.000 1.042 25 V CB -0.532 31.301 31.823 0.017 0.000 0.650 25 V HN 0.383 nan 8.190 nan 0.000 0.450 26 N N 0.267 118.948 118.700 -0.031 0.000 2.331 26 N HA -0.004 4.736 4.740 0.001 0.000 0.180 26 N C 1.211 176.707 175.510 -0.024 0.000 1.019 26 N CA 1.181 54.217 53.050 -0.025 0.000 0.881 26 N CB -0.182 38.287 38.487 -0.031 0.000 0.972 26 N HN 0.485 nan 8.380 nan 0.000 0.435 27 A N 0.522 123.323 122.820 -0.033 0.000 3.197 27 A HA 0.559 4.880 4.320 0.001 0.000 0.263 27 A C 1.258 178.827 177.584 -0.025 0.000 1.524 27 A CA 0.271 52.290 52.037 -0.029 0.000 1.176 27 A CB -0.868 18.110 19.000 -0.036 0.000 1.096 27 A HN 0.337 nan 8.150 nan 0.000 0.655 28 G N 0.152 108.941 108.800 -0.018 0.000 2.559 28 G HA2 -0.287 3.674 3.960 0.001 0.000 0.282 28 G HA3 -0.287 3.674 3.960 0.001 0.000 0.282 28 G C 0.115 175.007 174.900 -0.014 0.000 1.177 28 G CA 0.048 45.140 45.100 -0.014 0.000 0.960 28 G HN 1.035 nan 8.290 nan 0.000 0.540 29 E N 1.138 121.328 120.200 -0.017 0.000 1.055 29 E HA -0.222 4.128 4.350 0.001 0.000 0.364 29 E C 0.574 177.171 176.600 -0.005 0.000 1.205 29 E CA 0.748 57.137 56.400 -0.017 0.000 1.369 29 E CB -0.393 29.287 29.700 -0.033 0.000 0.324 29 E HN 0.698 nan 8.360 nan 0.000 0.364 30 N N 5.530 124.231 118.700 0.001 0.000 2.386 30 N HA -0.072 4.668 4.740 0.001 0.000 0.273 30 N C -1.696 173.831 175.510 0.028 0.000 1.331 30 N CA -0.805 52.253 53.050 0.014 0.000 0.891 30 N CB 0.727 39.222 38.487 0.012 0.000 1.139 30 N HN 0.160 nan 8.380 nan 0.000 0.487 31 P HA -0.170 nan 4.420 nan 0.000 0.217 31 P C 1.250 178.610 177.300 0.099 0.000 1.158 31 P CA 1.611 64.760 63.100 0.080 0.000 0.887 31 P CB -0.074 31.673 31.700 0.079 0.000 0.792 32 G N -0.217 108.627 108.800 0.074 0.000 2.459 32 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 32 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 32 G C 1.572 176.514 174.900 0.069 0.000 1.183 32 G CA 0.850 45.996 45.100 0.076 0.000 0.776 32 G HN 0.263 nan 8.290 nan 0.000 0.552 33 K N -0.152 120.273 120.400 0.043 0.000 2.147 33 K HA -0.022 4.298 4.320 0.001 0.000 0.205 33 K C 2.591 179.197 176.600 0.009 0.000 1.049 33 K CA 0.887 57.188 56.287 0.024 0.000 0.936 33 K CB -0.177 32.328 32.500 0.009 0.000 0.722 33 K HN 0.241 nan 8.250 nan 0.000 0.446 34 V N 1.508 121.427 119.914 0.008 0.000 2.407 34 V HA -0.245 3.876 4.120 0.001 0.000 0.248 34 V C 2.104 178.170 176.094 -0.047 0.000 1.055 34 V CA 1.505 63.769 62.300 -0.060 0.000 1.049 34 V CB -0.376 31.407 31.823 -0.066 0.000 0.662 34 V HN 0.246 nan 8.190 nan 0.000 0.455 35 L N -0.545 120.761 121.223 0.138 0.000 2.044 35 L HA -0.121 4.220 4.340 0.001 0.000 0.205 35 L C 2.413 179.346 176.870 0.105 0.000 1.075 35 L CA 1.610 56.588 54.840 0.230 0.000 0.747 35 L CB -0.754 41.463 42.059 0.263 0.000 0.903 35 L HN 0.297 nan 8.230 nan 0.000 0.435 36 D N 0.110 120.551 120.400 0.068 0.000 2.127 36 D HA -0.278 4.363 4.640 0.001 0.000 0.190 36 D C 1.661 177.969 176.300 0.013 0.000 1.000 36 D CA 2.063 56.086 54.000 0.039 0.000 0.839 36 D CB -0.199 40.618 40.800 0.028 0.000 0.955 36 D HN 0.326 nan 8.370 nan 0.000 0.446 37 D N -0.289 120.102 120.400 -0.015 0.000 2.182 37 D HA -0.062 4.579 4.640 0.001 0.000 0.201 37 D C 0.866 177.130 176.300 -0.060 0.000 0.986 37 D CA 0.471 54.444 54.000 -0.044 0.000 0.847 37 D CB 0.191 40.947 40.800 -0.073 0.000 0.942 37 D HN 0.054 nan 8.370 nan 0.000 0.467 38 L N -0.889 120.291 121.223 -0.070 0.000 2.400 38 L HA 0.512 4.852 4.340 0.001 0.000 0.264 38 L C 0.525 177.411 176.870 0.027 0.000 1.061 38 L CA -0.732 54.067 54.840 -0.069 0.000 0.799 38 L CB 1.394 43.326 42.059 -0.213 0.000 1.240 38 L HN -0.039 nan 8.230 nan 0.000 0.461 39 G N 1.705 110.534 108.800 0.048 0.000 2.469 39 G HA2 0.399 4.359 3.960 0.001 0.000 0.293 39 G HA3 0.399 4.359 3.960 0.001 0.000 0.293 39 G C -0.952 174.009 174.900 0.101 0.000 0.982 39 G CA 0.005 45.143 45.100 0.064 0.000 1.401 39 G HN 0.300 nan 8.290 nan 0.000 0.453 40 V N 3.494 123.460 119.914 0.085 0.000 2.777 40 V HA 0.371 4.491 4.120 0.001 0.000 0.306 40 V C -0.015 176.110 176.094 0.052 0.000 1.112 40 V CA -0.856 61.494 62.300 0.084 0.000 0.917 40 V CB 2.128 34.027 31.823 0.126 0.000 1.018 40 V HN 0.691 nan 8.190 nan 0.000 0.426 41 K N 2.604 123.023 120.400 0.031 0.000 2.312 41 K HA 0.360 4.681 4.320 0.001 0.000 0.223 41 K C 0.818 177.427 176.600 0.016 0.000 1.043 41 K CA -0.093 56.203 56.287 0.015 0.000 0.981 41 K CB 0.261 32.758 32.500 -0.005 0.000 1.142 41 K HN 0.492 nan 8.250 nan 0.000 0.463 42 R N -0.017 120.469 120.500 -0.023 0.000 2.603 42 R HA 0.088 4.428 4.340 0.001 0.000 0.225 42 R C 1.793 178.083 176.300 -0.017 0.000 1.300 42 R CA 0.150 56.217 56.100 -0.055 0.000 1.075 42 R CB 0.119 30.298 30.300 -0.202 0.000 1.663 42 R HN 0.284 nan 8.270 nan 0.000 0.546 43 Y N -1.212 119.098 120.300 0.017 0.000 2.389 43 Y HA 0.052 4.602 4.550 0.001 0.000 0.292 43 Y C 2.111 178.017 175.900 0.009 0.000 1.117 43 Y CA 0.015 58.124 58.100 0.016 0.000 1.195 43 Y CB -1.407 37.064 38.460 0.017 0.000 1.076 43 Y HN 0.594 nan 8.280 nan 0.000 0.548 44 C N -0.044 119.048 119.300 -0.346 0.000 2.369 44 C HA -0.329 4.132 4.460 0.001 0.000 0.273 44 C C 2.276 177.244 174.990 -0.036 0.000 1.172 44 C CA 1.112 60.040 59.018 -0.151 0.000 1.791 44 C CB -1.921 25.655 27.740 -0.273 0.000 2.086 44 C HN 0.709 nan 8.230 nan 0.000 0.459 45 c N -0.370 118.192 118.600 -0.064 0.000 2.906 45 c HA 0.272 4.842 4.570 0.001 0.000 0.274 45 c C 2.891 176.965 174.090 -0.027 0.000 1.257 45 c CA 0.186 56.481 56.329 -0.056 0.000 1.695 45 c CB -1.474 40.997 42.510 -0.065 0.000 1.958 45 c HN 0.687 nan 8.230 nan 0.000 0.619 46 R N 0.588 121.105 120.500 0.028 0.000 2.156 46 R HA 0.050 4.390 4.340 0.001 0.000 0.207 46 R C 2.342 178.671 176.300 0.048 0.000 1.040 46 R CA 0.489 56.622 56.100 0.054 0.000 1.013 46 R CB -0.098 30.268 30.300 0.111 0.000 0.931 46 R HN 0.180 nan 8.270 nan 0.000 0.465 47 R N 0.885 121.433 120.500 0.079 0.000 2.097 47 R HA -0.105 4.235 4.340 0.001 0.000 0.236 47 R C 2.045 178.355 176.300 0.016 0.000 1.135 47 R CA 1.946 58.087 56.100 0.069 0.000 0.934 47 R CB -0.612 29.752 30.300 0.108 0.000 0.846 47 R HN 0.143 nan 8.270 nan 0.000 0.431 48 M N -0.127 119.453 119.600 -0.032 0.000 2.103 48 M HA -0.277 4.204 4.480 0.001 0.000 0.255 48 M C 2.284 178.517 176.300 -0.111 0.000 1.074 48 M CA 1.843 57.075 55.300 -0.115 0.000 1.090 48 M CB -0.707 31.756 32.600 -0.228 0.000 1.325 48 M HN 0.236 nan 8.290 nan 0.000 0.403 49 L N -0.739 120.415 121.223 -0.114 0.000 2.049 49 L HA -0.157 4.183 4.340 0.001 0.000 0.203 49 L C 2.368 179.253 176.870 0.025 0.000 1.074 49 L CA 0.647 55.426 54.840 -0.101 0.000 0.749 49 L CB -0.462 41.418 42.059 -0.298 0.000 0.907 49 L HN 0.264 nan 8.230 nan 0.000 0.439 50 L N -0.295 120.938 121.223 0.017 0.000 2.261 50 L HA -0.186 4.154 4.340 0.001 0.000 0.216 50 L C 2.010 178.924 176.870 0.073 0.000 1.114 50 L CA 1.387 56.264 54.840 0.062 0.000 0.777 50 L CB -0.320 41.774 42.059 0.058 0.000 0.910 50 L HN 0.380 nan 8.230 nan 0.000 0.440 51 S N -2.916 112.824 115.700 0.068 0.000 2.664 51 S HA 0.029 4.499 4.470 0.001 0.000 0.245 51 S C 0.210 174.864 174.600 0.089 0.000 1.019 51 S CA -0.645 57.596 58.200 0.068 0.000 0.996 51 S CB -0.297 62.939 63.200 0.059 0.000 0.878 51 S HN 0.380 nan 8.310 nan 0.000 0.493 52 H N 2.168 121.230 119.070 -0.014 0.000 2.705 52 H HA 0.493 5.049 4.556 0.001 0.000 0.291 52 H C 1.151 176.461 175.328 -0.030 0.000 1.085 52 H CA -0.239 55.766 56.048 -0.073 0.000 1.357 52 H CB 1.210 30.842 29.762 -0.217 0.000 1.419 52 H HN 0.088 nan 8.280 nan 0.000 0.462 53 V N 1.004 120.677 119.914 -0.402 0.000 2.719 53 V HA -0.018 4.102 4.120 0.001 0.000 0.252 53 V C 0.612 176.410 176.094 -0.494 0.000 1.065 53 V CA 0.898 63.006 62.300 -0.321 0.000 1.086 53 V CB -0.679 31.073 31.823 -0.119 0.000 0.700 53 V HN 0.963 nan 8.190 nan 0.000 0.467 54 D N 1.407 121.219 120.400 -0.981 0.000 3.278 54 D HA -0.192 4.449 4.640 0.001 0.000 0.233 54 D C 0.357 176.575 176.300 -0.137 0.000 1.149 54 D CA 0.934 54.610 54.000 -0.541 0.000 0.957 54 D CB -0.849 39.617 40.800 -0.555 0.000 0.913 54 D HN 0.710 nan 8.370 nan 0.000 0.409 55 I N 0.684 121.222 120.570 -0.054 0.000 3.806 55 I HA 0.166 4.337 4.170 0.001 0.000 0.321 55 I C 1.764 177.904 176.117 0.038 0.000 1.315 55 I CA -0.142 61.160 61.300 0.003 0.000 1.148 55 I CB -0.822 37.182 38.000 0.006 0.000 1.028 55 I HN 0.389 nan 8.210 nan 0.000 0.415 56 I N 1.612 122.209 120.570 0.045 0.000 2.614 56 I HA -0.218 3.952 4.170 0.001 0.000 0.258 56 I C 1.998 178.176 176.117 0.101 0.000 1.189 56 I CA 1.049 62.389 61.300 0.068 0.000 1.462 56 I CB -0.047 37.991 38.000 0.063 0.000 1.092 56 I HN 0.369 nan 8.210 nan 0.000 0.442 57 N N 0.095 118.861 118.700 0.110 0.000 2.244 57 N HA -0.183 4.557 4.740 0.001 0.000 0.183 57 N C 1.431 177.066 175.510 0.208 0.000 1.016 57 N CA 0.989 54.127 53.050 0.147 0.000 0.866 57 N CB 0.083 38.647 38.487 0.129 0.000 0.980 57 N HN 0.423 nan 8.380 nan 0.000 0.430 58 E N -0.078 120.211 120.200 0.149 0.000 2.250 58 E HA 0.006 4.357 4.350 0.001 0.000 0.192 58 E C 1.434 178.060 176.600 0.043 0.000 0.986 58 E CA 0.411 56.893 56.400 0.136 0.000 0.849 58 E CB 0.529 30.287 29.700 0.097 0.000 0.797 58 E HN 0.147 nan 8.360 nan 0.000 0.482 59 V N 0.831 120.796 119.914 0.087 0.000 3.471 59 V HA -0.076 4.045 4.120 0.001 0.000 0.258 59 V C 2.019 178.216 176.094 0.172 0.000 1.192 59 V CA 0.282 62.668 62.300 0.144 0.000 1.116 59 V CB 0.040 31.909 31.823 0.076 0.000 0.792 59 V HN 0.181 nan 8.190 nan 0.000 0.459 60 I N 1.592 122.236 120.570 0.123 0.000 2.091 60 I HA -0.251 3.919 4.170 0.001 0.000 0.239 60 I C 1.902 178.080 176.117 0.102 0.000 1.061 60 I CA 1.793 63.178 61.300 0.141 0.000 1.317 60 I CB -0.451 37.652 38.000 0.171 0.000 1.031 60 I HN 0.611 nan 8.210 nan 0.000 0.401 61 H N -0.574 118.425 119.070 -0.120 0.000 3.981 61 H HA 0.080 4.637 4.556 0.001 0.000 0.208 61 H C -0.539 174.431 175.328 -0.598 0.000 1.611 61 H CA 0.313 56.184 56.048 -0.295 0.000 1.470 61 H CB -0.961 28.612 29.762 -0.315 0.000 1.777 61 H HN 0.494 nan 8.280 nan 0.000 0.727 62 Y N 0.233 120.540 120.300 0.011 0.000 3.267 62 Y HA -0.010 4.540 4.550 0.000 0.000 0.156 62 Y C 1.844 177.746 175.900 0.003 0.000 0.922 62 Y CA 1.436 59.526 58.100 -0.016 0.000 1.867 62 Y CB -0.019 38.403 38.460 -0.063 0.000 1.383 62 Y HN 0.566 nan 8.280 nan 0.000 0.284 63 T N -0.669 113.993 114.554 0.180 0.000 14.027 63 T HA -0.199 4.151 4.350 0.001 0.000 0.419 63 T C 0.064 174.805 174.700 0.067 0.000 1.442 63 T CA 1.099 63.257 62.100 0.097 0.000 2.338 63 T CB -1.292 67.619 68.868 0.071 0.000 2.765 63 T HN 0.776 nan 8.240 nan 0.000 0.333 64 R N 0.000 120.534 120.500 0.057 0.000 2.786 64 R HA 0.000 4.340 4.340 0.001 0.000 0.208 64 R CA 0.000 56.121 56.100 0.036 0.000 0.921 64 R CB 0.000 30.317 30.300 0.028 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535