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 1wpl_1_R DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.658 32.600 0.096 0.000 1.302 2 P HA 0.017 nan 4.420 nan 0.000 0.217 2 P C -0.093 177.236 177.300 0.049 0.000 1.154 2 P CA 1.187 64.233 63.100 -0.090 0.000 0.841 2 P CB 0.287 31.898 31.700 -0.148 0.000 0.790 3 Y N -0.040 120.431 120.300 0.284 0.000 2.309 3 Y HA 0.381 4.930 4.550 -0.001 0.000 0.327 3 Y C 0.577 176.603 175.900 0.211 0.000 1.172 3 Y CA -0.681 57.586 58.100 0.278 0.000 1.280 3 Y CB 0.764 39.333 38.460 0.183 0.000 1.234 3 Y HN -0.156 nan 8.280 nan 0.000 0.512 4 L N 3.978 125.423 121.223 0.369 0.000 2.422 4 L HA 0.602 4.941 4.340 -0.001 0.000 0.264 4 L C -1.673 175.281 176.870 0.139 0.000 0.984 4 L CA -0.591 54.332 54.840 0.138 0.000 0.819 4 L CB 1.868 43.843 42.059 -0.140 0.000 1.330 4 L HN 0.519 nan 8.230 nan 0.000 0.410 5 L N 5.931 127.209 121.223 0.091 0.000 2.376 5 L HA 0.664 5.004 4.340 -0.001 0.000 0.275 5 L C -0.645 176.284 176.870 0.099 0.000 0.987 5 L CA -0.554 54.350 54.840 0.106 0.000 0.828 5 L CB 1.727 43.834 42.059 0.079 0.000 1.249 5 L HN 0.595 nan 8.230 nan 0.000 0.409 6 I N 0.647 121.311 120.570 0.157 0.000 2.892 6 I HA 0.938 5.108 4.170 -0.001 0.000 0.306 6 I C -0.292 176.001 176.117 0.293 0.000 1.078 6 I CA -0.392 61.009 61.300 0.168 0.000 1.032 6 I CB 2.434 40.489 38.000 0.092 0.000 1.229 6 I HN 0.601 nan 8.210 nan 0.000 0.435 7 S N 1.925 117.783 115.700 0.263 0.000 2.625 7 S HA 0.783 5.252 4.470 -0.001 0.000 0.271 7 S C -0.779 173.985 174.600 0.273 0.000 1.161 7 S CA -0.601 57.775 58.200 0.295 0.000 0.820 7 S CB 1.935 65.227 63.200 0.153 0.000 1.137 7 S HN 1.009 nan 8.310 nan 0.000 0.470 8 T N 0.383 115.099 114.554 0.270 0.000 2.923 8 T HA 0.509 4.858 4.350 -0.001 0.000 0.311 8 T C -1.767 173.012 174.700 0.131 0.000 1.183 8 T CA -0.429 61.795 62.100 0.207 0.000 1.020 8 T CB 1.829 70.855 68.868 0.264 0.000 1.165 8 T HN 0.741 nan 8.240 nan 0.000 0.482 9 Q N 2.788 122.643 119.800 0.092 0.000 2.226 9 Q HA 0.630 4.970 4.340 -0.001 0.000 0.256 9 Q C 1.071 177.100 176.000 0.049 0.000 0.962 9 Q CA -0.673 55.164 55.803 0.057 0.000 0.887 9 Q CB 1.961 30.724 28.738 0.041 0.000 1.282 9 Q HN 0.788 nan 8.270 nan 0.000 0.449 10 I N -1.102 119.486 120.570 0.031 0.000 4.740 10 I HA -0.461 3.709 4.170 -0.001 0.000 0.046 10 I C 0.389 176.526 176.117 0.033 0.000 0.628 10 I CA 1.649 62.964 61.300 0.025 0.000 0.634 10 I CB -0.601 37.412 38.000 0.021 0.000 0.604 10 I HN 0.582 nan 8.210 nan 0.000 0.157 11 R N 1.325 121.852 120.500 0.044 0.000 2.599 11 R HA 0.453 4.792 4.340 -0.001 0.000 0.295 11 R C 0.599 176.945 176.300 0.077 0.000 0.963 11 R CA -0.305 55.826 56.100 0.052 0.000 0.883 11 R CB 1.649 31.974 30.300 0.040 0.000 1.171 11 R HN 0.534 nan 8.270 nan 0.000 0.450 12 M N 1.034 120.692 119.600 0.095 0.000 2.388 12 M HA 0.045 4.525 4.480 -0.001 0.000 0.265 12 M C 0.803 177.162 176.300 0.098 0.000 1.088 12 M CA 1.210 56.593 55.300 0.138 0.000 1.134 12 M CB 0.040 32.758 32.600 0.197 0.000 1.384 12 M HN 0.266 nan 8.290 nan 0.000 0.447 13 E N 1.800 122.042 120.200 0.070 0.000 2.461 13 E HA 0.134 4.483 4.350 -0.001 0.000 0.196 13 E C 0.128 176.752 176.600 0.040 0.000 1.129 13 E CA 0.141 56.570 56.400 0.049 0.000 0.902 13 E CB -0.284 29.440 29.700 0.039 0.000 0.963 13 E HN 0.410 nan 8.360 nan 0.000 0.503 14 V N -0.843 119.099 119.914 0.048 0.000 3.147 14 V HA 0.582 4.702 4.120 -0.001 0.000 0.299 14 V C -0.023 176.103 176.094 0.053 0.000 1.302 14 V CA -0.322 62.003 62.300 0.042 0.000 1.015 14 V CB 1.985 33.831 31.823 0.037 0.000 1.086 14 V HN 0.218 nan 8.190 nan 0.000 0.437 15 G N 3.313 112.144 108.800 0.052 0.000 2.508 15 G HA2 0.634 4.593 3.960 -0.001 0.000 0.278 15 G HA3 0.634 4.593 3.960 -0.001 0.000 0.278 15 G C -2.460 172.483 174.900 0.072 0.000 1.389 15 G CA -0.896 44.245 45.100 0.069 0.000 1.050 15 G HN 0.703 nan 8.290 nan 0.000 0.522 16 P HA 0.287 nan 4.420 nan 0.000 0.276 16 P C -0.805 176.576 177.300 0.134 0.000 1.252 16 P CA -0.022 63.162 63.100 0.140 0.000 0.802 16 P CB 1.190 32.995 31.700 0.175 0.000 1.035 17 T N 1.918 116.562 114.554 0.150 0.000 2.792 17 T HA 0.405 4.755 4.350 -0.001 0.000 0.280 17 T C 0.093 174.893 174.700 0.167 0.000 0.990 17 T CA -0.338 61.840 62.100 0.130 0.000 0.960 17 T CB 0.498 69.401 68.868 0.058 0.000 0.939 17 T HN 0.206 nan 8.240 nan 0.000 0.439 18 M N 3.554 123.257 119.600 0.172 0.000 2.162 18 M HA 0.244 4.723 4.480 -0.001 0.000 0.356 18 M C 0.942 177.332 176.300 0.151 0.000 1.303 18 M CA -0.404 55.011 55.300 0.191 0.000 1.116 18 M CB 0.802 33.504 32.600 0.170 0.000 1.632 18 M HN 0.518 nan 8.290 nan 0.000 0.469 19 V N 0.477 120.483 119.914 0.154 0.000 3.346 19 V HA 0.824 4.943 4.120 -0.001 0.000 0.309 19 V C 0.341 176.486 176.094 0.085 0.000 1.457 19 V CA 0.273 62.621 62.300 0.080 0.000 1.069 19 V CB -0.332 31.499 31.823 0.012 0.000 0.944 19 V HN 0.867 nan 8.190 nan 0.000 0.449 20 G N 0.420 109.333 108.800 0.188 0.000 2.411 20 G HA2 0.436 4.396 3.960 -0.001 0.000 0.295 20 G HA3 0.436 4.396 3.960 -0.001 0.000 0.295 20 G C -1.767 173.333 174.900 0.334 0.000 1.542 20 G CA 0.000 45.233 45.100 0.221 0.000 0.814 20 G HN 0.358 nan 8.290 nan 0.000 0.557 21 D N -0.729 119.827 120.400 0.260 0.000 2.588 21 D HA 0.296 4.935 4.640 -0.001 0.000 0.268 21 D C 0.680 177.123 176.300 0.239 0.000 1.176 21 D CA -0.459 53.654 54.000 0.189 0.000 1.080 21 D CB 1.673 42.513 40.800 0.066 0.000 1.186 21 D HN 0.448 nan 8.370 nan 0.000 0.619 22 E N -0.742 119.488 120.200 0.050 0.000 2.118 22 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 22 E C 1.039 177.598 176.600 -0.068 0.000 0.992 22 E CA 1.127 57.481 56.400 -0.077 0.000 0.804 22 E CB -0.174 29.346 29.700 -0.299 0.000 0.741 22 E HN 0.422 nan 8.360 nan 0.000 0.458 23 H N 0.172 119.338 119.070 0.160 0.000 2.610 23 H HA 0.268 4.824 4.556 -0.001 0.000 0.302 23 H C 0.127 175.515 175.328 0.100 0.000 1.063 23 H CA -0.094 56.024 56.048 0.115 0.000 1.159 23 H CB 0.014 29.824 29.762 0.081 0.000 1.427 23 H HN -0.090 nan 8.280 nan 0.000 0.553 24 S N 1.005 116.819 115.700 0.190 0.000 2.603 24 S HA -0.039 4.431 4.470 -0.001 0.000 0.268 24 S C 0.541 175.123 174.600 -0.030 0.000 1.317 24 S CA -0.639 57.593 58.200 0.052 0.000 1.012 24 S CB 1.305 64.473 63.200 -0.054 0.000 0.926 24 S HN 0.365 nan 8.310 nan 0.000 0.539 25 D N 1.977 122.346 120.400 -0.053 0.000 2.426 25 D HA 0.049 4.689 4.640 -0.001 0.000 0.261 25 D C -1.656 174.561 176.300 -0.138 0.000 1.245 25 D CA -1.472 52.497 54.000 -0.052 0.000 0.917 25 D CB 0.849 41.637 40.800 -0.021 0.000 1.123 25 D HN 0.090 nan 8.370 nan 0.000 0.508 26 P HA -0.149 nan 4.420 nan 0.000 0.215 26 P C 1.156 178.395 177.300 -0.103 0.000 1.153 26 P CA 0.971 64.008 63.100 -0.106 0.000 0.853 26 P CB 0.282 31.974 31.700 -0.013 0.000 0.788 27 E N -0.627 119.535 120.200 -0.062 0.000 2.047 27 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 27 E C 1.874 178.435 176.600 -0.065 0.000 0.987 27 E CA 0.772 57.144 56.400 -0.047 0.000 0.799 27 E CB -0.572 29.114 29.700 -0.023 0.000 0.752 27 E HN -0.007 nan 8.360 nan 0.000 0.449 28 L N 0.689 121.868 121.223 -0.072 0.000 2.046 28 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 28 L C 2.187 178.971 176.870 -0.143 0.000 1.077 28 L CA 1.673 56.466 54.840 -0.079 0.000 0.747 28 L CB -0.381 41.640 42.059 -0.063 0.000 0.896 28 L HN 0.243 nan 8.230 nan 0.000 0.432 29 M N -0.918 118.542 119.600 -0.234 0.000 2.159 29 M HA -0.229 4.250 4.480 -0.001 0.000 0.263 29 M C 2.285 178.486 176.300 -0.165 0.000 1.063 29 M CA 1.699 56.813 55.300 -0.310 0.000 1.110 29 M CB -1.306 30.870 32.600 -0.708 0.000 1.374 29 M HN 0.529 nan 8.290 nan 0.000 0.411 30 Q N 0.309 120.037 119.800 -0.120 0.000 2.079 30 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 30 Q C 1.941 177.907 176.000 -0.057 0.000 0.974 30 Q CA 1.322 57.087 55.803 -0.064 0.000 0.840 30 Q CB 0.056 28.769 28.738 -0.042 0.000 0.898 30 Q HN 0.583 nan 8.270 nan 0.000 0.430 31 Q N 0.039 119.804 119.800 -0.059 0.000 2.124 31 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 31 Q C 2.028 177.997 176.000 -0.053 0.000 0.977 31 Q CA 1.167 56.943 55.803 -0.045 0.000 0.850 31 Q CB 0.007 28.725 28.738 -0.034 0.000 0.901 31 Q HN 0.416 nan 8.270 nan 0.000 0.429 32 L N -0.899 120.280 121.223 -0.073 0.000 2.478 32 L HA 0.065 4.405 4.340 -0.001 0.000 0.223 32 L C 1.122 177.949 176.870 -0.071 0.000 1.140 32 L CA 0.466 55.260 54.840 -0.077 0.000 0.842 32 L CB -0.162 41.837 42.059 -0.099 0.000 0.953 32 L HN 0.427 nan 8.230 nan 0.000 0.452 33 G N 0.411 109.170 108.800 -0.067 0.000 2.182 33 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.248 33 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.248 33 G C 0.238 175.082 174.900 -0.093 0.000 1.042 33 G CA 0.058 45.118 45.100 -0.065 0.000 0.775 33 G HN 0.494 nan 8.290 nan 0.000 0.501 34 A N -0.336 122.433 122.820 -0.085 0.000 2.316 34 A HA 0.859 5.178 4.320 -0.001 0.000 0.284 34 A C 0.673 178.227 177.584 -0.050 0.000 1.115 34 A CA 0.625 52.604 52.037 -0.098 0.000 0.812 34 A CB 0.927 19.920 19.000 -0.012 0.000 1.064 34 A HN 1.029 nan 8.150 nan 0.000 0.489 35 S N 0.352 115.922 115.700 -0.216 0.000 2.621 35 S HA 0.518 4.988 4.470 -0.001 0.000 0.302 35 S C -0.235 174.369 174.600 0.006 0.000 1.093 35 S CA -0.734 57.395 58.200 -0.118 0.000 1.017 35 S CB 1.426 64.484 63.200 -0.236 0.000 1.077 35 S HN 0.683 nan 8.310 nan 0.000 0.517 36 K N 1.460 121.860 120.400 -0.001 0.000 2.159 36 K HA 0.539 4.859 4.320 -0.001 0.000 0.266 36 K C -0.430 176.226 176.600 0.094 0.000 0.975 36 K CA -0.633 55.553 56.287 -0.167 0.000 0.865 36 K CB 0.704 32.968 32.500 -0.394 0.000 1.087 36 K HN 0.809 nan 8.250 nan 0.000 0.446 37 R N 1.867 122.468 120.500 0.167 0.000 2.752 37 R HA 0.410 4.750 4.340 -0.001 0.000 0.271 37 R C -1.548 174.778 176.300 0.044 0.000 1.026 37 R CA -1.169 55.029 56.100 0.163 0.000 0.901 37 R CB 1.315 31.689 30.300 0.122 0.000 1.243 37 R HN 0.525 nan 8.270 nan 0.000 0.463 38 R N 2.276 122.683 120.500 -0.156 0.000 2.472 38 R HA 0.296 4.636 4.340 -0.001 0.000 0.294 38 R C -1.200 174.901 176.300 -0.333 0.000 1.243 38 R CA -0.559 55.269 56.100 -0.453 0.000 1.023 38 R CB 1.712 31.463 30.300 -0.916 0.000 1.157 38 R HN 0.485 nan 8.270 nan 0.000 0.530 39 V N 4.989 124.717 119.914 -0.311 0.000 2.740 39 V HA 0.022 4.142 4.120 -0.001 0.000 0.303 39 V C 1.181 177.114 176.094 -0.269 0.000 1.054 39 V CA -0.267 61.882 62.300 -0.253 0.000 1.106 39 V CB 1.044 32.735 31.823 -0.220 0.000 0.957 39 V HN 0.714 nan 8.190 nan 0.000 0.486 40 L N 4.623 125.730 121.223 -0.194 0.000 2.628 40 L HA 0.301 4.641 4.340 -0.001 0.000 0.274 40 L C 1.277 178.043 176.870 -0.174 0.000 1.209 40 L CA 1.423 56.162 54.840 -0.169 0.000 0.930 40 L CB -0.106 41.882 42.059 -0.118 0.000 1.183 40 L HN 1.072 nan 8.230 nan 0.000 0.492 41 G N 3.036 111.725 108.800 -0.185 0.000 2.307 41 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.210 41 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.210 41 G C 0.152 174.917 174.900 -0.225 0.000 1.005 41 G CA -0.338 44.664 45.100 -0.164 0.000 0.634 41 G HN 0.575 nan 8.290 nan 0.000 0.496 42 N N 1.016 119.487 118.700 -0.381 0.000 2.479 42 N HA 0.409 5.148 4.740 -0.001 0.000 0.285 42 N C -0.280 174.844 175.510 -0.643 0.000 1.075 42 N CA -0.285 52.355 53.050 -0.683 0.000 0.967 42 N CB 0.840 38.572 38.487 -1.258 0.000 1.137 42 N HN 0.427 nan 8.380 nan 0.000 0.472 43 N N 1.467 119.900 118.700 -0.445 0.000 2.920 43 N HA 0.229 4.969 4.740 -0.001 0.000 0.310 43 N C -1.226 174.254 175.510 -0.051 0.000 1.384 43 N CA -0.334 52.596 53.050 -0.200 0.000 1.083 43 N CB -0.168 38.302 38.487 -0.028 0.000 1.389 43 N HN 0.437 nan 8.380 nan 0.000 0.521 44 F N -3.044 116.814 119.950 -0.153 0.000 2.769 44 F HA 0.409 4.936 4.527 -0.001 0.000 0.313 44 F C -1.687 173.983 175.800 -0.218 0.000 1.146 44 F CA -1.683 56.251 58.000 -0.110 0.000 0.934 44 F CB 0.532 39.511 39.000 -0.034 0.000 1.283 44 F HN -0.203 nan 8.300 nan 0.000 0.443 45 Y N 0.991 121.421 120.300 0.216 0.000 2.403 45 Y HA 0.596 5.146 4.550 -0.001 0.000 0.323 45 Y C 0.134 176.132 175.900 0.163 0.000 1.226 45 Y CA -0.235 57.907 58.100 0.071 0.000 1.235 45 Y CB 1.575 39.994 38.460 -0.069 0.000 1.248 45 Y HN 0.718 nan 8.280 nan 0.000 0.489 46 E N 0.223 120.550 120.200 0.212 0.000 2.383 46 E HA 0.434 4.784 4.350 -0.001 0.000 0.275 46 E C -2.203 174.448 176.600 0.086 0.000 0.918 46 E CA -1.030 55.486 56.400 0.194 0.000 0.764 46 E CB 1.776 31.637 29.700 0.268 0.000 1.252 46 E HN 0.527 nan 8.360 nan 0.000 0.449 47 Y N 1.020 121.446 120.300 0.209 0.000 2.341 47 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 47 Y C -0.623 175.402 175.900 0.209 0.000 1.014 47 Y CA -0.508 57.690 58.100 0.163 0.000 1.111 47 Y CB 1.470 39.969 38.460 0.066 0.000 1.194 47 Y HN 0.571 nan 8.280 nan 0.000 0.462 48 Y N 1.135 121.546 120.300 0.185 0.000 2.615 48 Y HA 0.860 5.409 4.550 -0.001 0.000 0.341 48 Y C -1.655 174.297 175.900 0.086 0.000 1.089 48 Y CA -1.740 56.429 58.100 0.115 0.000 1.049 48 Y CB 1.065 39.575 38.460 0.083 0.000 1.296 48 Y HN 0.362 nan 8.280 nan 0.000 0.470 49 V N -0.911 119.012 119.914 0.014 0.000 3.007 49 V HA 0.507 4.626 4.120 -0.001 0.000 0.311 49 V C -0.691 175.462 176.094 0.098 0.000 1.120 49 V CA -1.007 61.247 62.300 -0.077 0.000 0.980 49 V CB 2.082 33.873 31.823 -0.053 0.000 1.033 49 V HN 0.931 nan 8.190 nan 0.000 0.429 50 N N 0.774 119.514 118.700 0.066 0.000 2.461 50 N HA 0.053 4.793 4.740 -0.001 0.000 0.188 50 N C 0.052 175.596 175.510 0.057 0.000 1.134 50 N CA 0.288 53.400 53.050 0.104 0.000 0.878 50 N CB -0.037 38.503 38.487 0.088 0.000 0.972 50 N HN 0.774 nan 8.380 nan 0.000 0.456 51 D N 1.584 122.001 120.400 0.027 0.000 2.339 51 D HA 0.200 4.839 4.640 -0.001 0.000 0.245 51 D C -2.190 174.114 176.300 0.006 0.000 1.115 51 D CA -1.138 52.865 54.000 0.005 0.000 0.917 51 D CB 0.863 41.650 40.800 -0.023 0.000 1.192 51 D HN 0.007 nan 8.370 nan 0.000 0.428 52 P HA 0.083 nan 4.420 nan 0.000 0.274 52 P C -1.700 175.564 177.300 -0.060 0.000 1.246 52 P CA -0.999 62.098 63.100 -0.005 0.000 0.795 52 P CB 0.285 31.984 31.700 -0.002 0.000 1.006 53 P HA -0.180 nan 4.420 nan 0.000 0.218 53 P C 1.495 178.584 177.300 -0.351 0.000 1.148 53 P CA 1.561 64.486 63.100 -0.292 0.000 0.822 53 P CB 0.148 31.568 31.700 -0.467 0.000 0.784 54 R N -0.145 120.223 120.500 -0.221 0.000 2.083 54 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 54 R C 2.308 178.520 176.300 -0.147 0.000 1.137 54 R CA 1.494 57.488 56.100 -0.176 0.000 0.951 54 R CB -0.580 29.673 30.300 -0.079 0.000 0.851 54 R HN 0.077 nan 8.270 nan 0.000 0.434 55 I N 0.703 121.208 120.570 -0.108 0.000 2.264 55 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 55 I C 2.372 178.425 176.117 -0.105 0.000 1.111 55 I CA 1.102 62.351 61.300 -0.084 0.000 1.382 55 I CB -0.863 37.102 38.000 -0.058 0.000 1.060 55 I HN 0.068 nan 8.210 nan 0.000 0.418 56 V N 0.728 120.557 119.914 -0.141 0.000 2.548 56 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 56 V C 2.538 178.521 176.094 -0.184 0.000 1.055 56 V CA 1.096 63.304 62.300 -0.153 0.000 1.065 56 V CB -0.422 31.303 31.823 -0.165 0.000 0.681 56 V HN 0.314 nan 8.190 nan 0.000 0.462 57 L N -0.299 120.779 121.223 -0.242 0.000 2.056 57 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 57 L C 2.385 179.184 176.870 -0.119 0.000 1.078 57 L CA 1.503 56.206 54.840 -0.229 0.000 0.749 57 L CB -0.687 41.187 42.059 -0.309 0.000 0.901 57 L HN 0.319 nan 8.230 nan 0.000 0.433 58 D N 0.236 120.576 120.400 -0.099 0.000 2.117 58 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 58 D C 2.184 178.460 176.300 -0.040 0.000 0.987 58 D CA 1.124 55.090 54.000 -0.056 0.000 0.829 58 D CB -0.035 40.736 40.800 -0.049 0.000 0.961 58 D HN 0.264 nan 8.370 nan 0.000 0.460 59 K N 0.201 120.568 120.400 -0.055 0.000 2.097 59 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 59 K C 2.239 178.828 176.600 -0.019 0.000 1.049 59 K CA 0.499 56.762 56.287 -0.040 0.000 0.933 59 K CB -0.075 32.390 32.500 -0.058 0.000 0.717 59 K HN 0.183 nan 8.250 nan 0.000 0.442 60 L N 0.641 121.841 121.223 -0.038 0.000 2.217 60 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 60 L C 2.454 179.415 176.870 0.153 0.000 1.107 60 L CA 0.779 55.629 54.840 0.015 0.000 0.783 60 L CB -0.266 41.718 42.059 -0.125 0.000 0.919 60 L HN 0.221 nan 8.230 nan 0.000 0.442 61 E N 0.201 120.442 120.200 0.068 0.000 2.051 61 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 61 E C 2.270 178.901 176.600 0.052 0.000 0.991 61 E CA 1.956 58.393 56.400 0.062 0.000 0.799 61 E CB -0.212 29.500 29.700 0.020 0.000 0.748 61 E HN 0.445 nan 8.360 nan 0.000 0.449 62 C N 0.557 119.878 119.300 0.036 0.000 2.411 62 C HA -0.012 4.448 4.460 -0.001 0.000 0.279 62 C C 2.161 177.171 174.990 0.035 0.000 1.288 62 C CA 0.776 59.807 59.018 0.022 0.000 1.764 62 C CB -1.081 26.665 27.740 0.010 0.000 1.974 62 C HN 0.306 nan 8.230 nan 0.000 0.498 63 R N 0.518 121.075 120.500 0.094 0.000 2.391 63 R HA 0.289 4.629 4.340 -0.001 0.000 0.249 63 R C 1.311 177.637 176.300 0.043 0.000 0.957 63 R CA 0.496 56.668 56.100 0.120 0.000 1.093 63 R CB -0.670 29.772 30.300 0.236 0.000 1.156 63 R HN 0.520 nan 8.270 nan 0.000 0.526 64 G N -0.058 108.735 108.800 -0.011 0.000 2.212 64 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.255 64 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.255 64 G C -0.305 174.396 174.900 -0.332 0.000 1.062 64 G CA -0.267 44.729 45.100 -0.173 0.000 0.815 64 G HN 0.243 nan 8.290 nan 0.000 0.497 65 F N -0.645 119.266 119.950 -0.064 0.000 2.507 65 F HA 0.797 5.324 4.527 -0.001 0.000 0.327 65 F C 0.683 176.469 175.800 -0.025 0.000 1.068 65 F CA -0.967 56.999 58.000 -0.057 0.000 0.965 65 F CB 1.816 40.793 39.000 -0.039 0.000 1.192 65 F HN 0.144 nan 8.300 nan 0.000 0.476 66 R N 1.242 121.861 120.500 0.197 0.000 2.686 66 R HA 0.667 5.006 4.340 -0.001 0.000 0.283 66 R C -1.855 174.561 176.300 0.193 0.000 0.978 66 R CA -0.741 55.447 56.100 0.148 0.000 0.897 66 R CB 1.965 32.324 30.300 0.097 0.000 1.192 66 R HN 0.530 nan 8.270 nan 0.000 0.457 67 V N 5.870 125.885 119.914 0.167 0.000 2.470 67 V HA 0.025 4.144 4.120 -0.001 0.000 0.276 67 V C 0.777 176.987 176.094 0.194 0.000 1.040 67 V CA 0.131 62.556 62.300 0.208 0.000 1.008 67 V CB 1.169 33.127 31.823 0.226 0.000 0.990 67 V HN 0.755 nan 8.190 nan 0.000 0.477 68 L N 4.334 125.685 121.223 0.212 0.000 2.316 68 L HA 0.319 4.659 4.340 -0.001 0.000 0.207 68 L C 0.963 177.911 176.870 0.131 0.000 1.070 68 L CA 1.261 56.204 54.840 0.172 0.000 0.820 68 L CB 0.320 42.503 42.059 0.206 0.000 0.992 68 L HN 0.707 nan 8.230 nan 0.000 0.466 69 S N -0.878 114.905 115.700 0.139 0.000 2.537 69 S HA 0.623 5.092 4.470 -0.001 0.000 0.271 69 S C -1.325 173.302 174.600 0.045 0.000 1.148 69 S CA -0.613 57.632 58.200 0.075 0.000 0.868 69 S CB 1.106 64.328 63.200 0.036 0.000 1.115 69 S HN 0.034 nan 8.310 nan 0.000 0.461 70 M N 3.455 123.022 119.600 -0.055 0.000 2.327 70 M HA 0.633 5.113 4.480 -0.001 0.000 0.298 70 M C -1.225 174.918 176.300 -0.262 0.000 1.065 70 M CA -0.067 55.064 55.300 -0.283 0.000 0.916 70 M CB 1.997 34.364 32.600 -0.389 0.000 1.630 70 M HN 0.696 nan 8.290 nan 0.000 0.442 71 T N 2.217 116.578 114.554 -0.322 0.000 2.841 71 T HA 0.819 5.169 4.350 -0.001 0.000 0.296 71 T C -0.968 173.585 174.700 -0.245 0.000 1.166 71 T CA -0.421 61.546 62.100 -0.222 0.000 1.007 71 T CB 1.911 70.697 68.868 -0.137 0.000 1.253 71 T HN 0.886 nan 8.240 nan 0.000 0.511 72 G N 0.561 109.261 108.800 -0.166 0.000 2.415 72 G HA2 0.619 4.579 3.960 -0.001 0.000 0.327 72 G HA3 0.619 4.579 3.960 -0.001 0.000 0.327 72 G C -1.285 173.559 174.900 -0.094 0.000 1.182 72 G CA -0.466 44.551 45.100 -0.139 0.000 0.924 72 G HN 0.824 nan 8.290 nan 0.000 0.470 73 V N 3.600 123.467 119.914 -0.078 0.000 2.462 73 V HA 0.730 4.849 4.120 -0.001 0.000 0.288 73 V C 0.753 176.825 176.094 -0.038 0.000 1.020 73 V CA 1.195 63.464 62.300 -0.052 0.000 0.857 73 V CB 0.538 32.332 31.823 -0.048 0.000 1.013 73 V HN 2.276 nan 8.190 nan 0.000 0.431 74 G N 6.295 115.076 108.800 -0.031 0.000 2.531 74 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.274 74 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.274 74 G C 0.288 175.175 174.900 -0.023 0.000 1.159 74 G CA 0.577 45.664 45.100 -0.021 0.000 0.969 74 G HN 0.878 nan 8.290 nan 0.000 0.554 75 Q N 1.172 120.963 119.800 -0.015 0.000 2.220 75 Q HA 0.269 4.609 4.340 -0.001 0.000 0.205 75 Q C 0.519 176.513 176.000 -0.010 0.000 0.865 75 Q CA 0.626 56.422 55.803 -0.012 0.000 0.960 75 Q CB 0.621 29.358 28.738 -0.003 0.000 1.097 75 Q HN 0.515 nan 8.270 nan 0.000 0.493 76 T N 1.183 115.726 114.554 -0.018 0.000 2.829 76 T HA 0.409 4.759 4.350 -0.001 0.000 0.282 76 T C -0.585 174.076 174.700 -0.065 0.000 0.990 76 T CA -0.453 61.637 62.100 -0.016 0.000 1.028 76 T CB 1.258 70.126 68.868 -0.000 0.000 0.951 76 T HN -0.023 nan 8.240 nan 0.000 0.460 77 L N 4.694 125.868 121.223 -0.081 0.000 2.282 77 L HA 0.647 4.986 4.340 -0.001 0.000 0.288 77 L C -0.822 175.868 176.870 -0.299 0.000 1.033 77 L CA -0.326 54.356 54.840 -0.263 0.000 0.807 77 L CB 1.226 43.108 42.059 -0.296 0.000 1.209 77 L HN 0.434 nan 8.230 nan 0.000 0.423 78 V N 3.933 123.599 119.914 -0.414 0.000 2.680 78 V HA 0.504 4.623 4.120 -0.001 0.000 0.309 78 V C -0.925 174.970 176.094 -0.333 0.000 1.052 78 V CA -0.819 61.353 62.300 -0.213 0.000 0.908 78 V CB 2.131 33.901 31.823 -0.089 0.000 1.001 78 V HN 0.646 nan 8.190 nan 0.000 0.431 79 W N 2.229 123.542 121.300 0.021 0.000 2.587 79 W HA 0.474 5.133 4.660 -0.001 0.000 0.324 79 W C -0.561 175.984 176.519 0.043 0.000 1.040 79 W CA -0.716 56.647 57.345 0.031 0.000 1.222 79 W CB 1.970 31.446 29.460 0.028 0.000 1.381 79 W HN 0.578 nan 8.180 nan 0.000 0.483 80 C N 6.181 125.636 119.300 0.258 0.000 2.251 80 C HA 0.687 5.147 4.460 -0.001 0.000 0.323 80 C C -0.233 174.932 174.990 0.291 0.000 1.241 80 C CA -0.248 58.905 59.018 0.224 0.000 1.601 80 C CB -1.314 26.511 27.740 0.142 0.000 2.251 80 C HN 0.484 nan 8.230 nan 0.000 0.488 81 L N 5.361 126.770 121.223 0.310 0.000 2.334 81 L HA 0.608 4.947 4.340 -0.001 0.000 0.273 81 L C -0.101 177.048 176.870 0.464 0.000 1.013 81 L CA -0.263 54.780 54.840 0.338 0.000 0.816 81 L CB 1.255 43.453 42.059 0.232 0.000 1.278 81 L HN 0.678 nan 8.230 nan 0.000 0.431 82 H N 1.639 120.858 119.070 0.248 0.000 2.637 82 H HA 0.392 4.947 4.556 -0.001 0.000 0.363 82 H C -0.872 174.416 175.328 -0.066 0.000 1.131 82 H CA -0.864 55.182 56.048 -0.003 0.000 1.183 82 H CB 1.527 31.200 29.762 -0.149 0.000 1.637 82 H HN 0.250 nan 8.280 nan 0.000 0.531 83 K N 3.674 123.583 120.400 -0.819 0.000 2.228 83 K HA 0.128 4.447 4.320 -0.001 0.000 0.284 83 K C -0.601 175.481 176.600 -0.865 0.000 1.088 83 K CA 0.309 55.998 56.287 -0.995 0.000 0.941 83 K CB -0.275 31.695 32.500 -0.884 0.000 1.158 83 K HN 0.769 nan 8.250 nan 0.000 0.438 84 E N 0.000 119.879 120.200 -0.536 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.216 56.400 -0.306 0.000 0.976 84 E CB 0.000 29.626 29.700 -0.124 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440