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 3mtn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKWSTLFL LLRLRGG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.244 175.328 -0.140 0.000 0.000 0 H CA 0.000 55.991 56.048 -0.096 0.000 0.000 0 H CB 0.000 29.704 29.762 -0.097 0.000 0.000 1 M N 1.575 121.174 119.600 -0.002 0.000 2.705 1 M HA 0.478 4.956 4.480 -0.003 0.000 0.311 1 M C -1.388 174.750 176.300 -0.270 0.000 1.214 1 M CA -0.761 54.404 55.300 -0.224 0.000 0.920 1 M CB 2.605 35.017 32.600 -0.314 0.000 1.687 1 M HN 0.319 nan 8.290 nan 0.000 0.481 2 Q N 2.249 121.782 119.800 -0.446 0.000 2.347 2 Q HA 0.752 5.090 4.340 -0.003 0.000 0.271 2 Q C -1.372 174.295 176.000 -0.556 0.000 1.064 2 Q CA -0.894 54.673 55.803 -0.395 0.000 0.800 2 Q CB 2.466 31.059 28.738 -0.242 0.000 1.304 2 Q HN 0.964 nan 8.270 nan 0.000 0.438 3 I N -2.002 118.282 120.570 -0.477 0.000 3.170 3 I HA 0.730 4.898 4.170 -0.003 0.000 0.312 3 I C -1.231 174.549 176.117 -0.561 0.000 1.085 3 I CA -1.364 59.646 61.300 -0.484 0.000 0.999 3 I CB 1.559 39.401 38.000 -0.262 0.000 1.233 3 I HN 0.465 nan 8.210 nan 0.000 0.467 4 F N 1.528 121.487 119.950 0.014 0.000 2.507 4 F HA 0.732 5.258 4.527 -0.003 0.000 0.327 4 F C -0.256 175.504 175.800 -0.066 0.000 1.068 4 F CA -0.998 57.002 58.000 0.001 0.000 0.965 4 F CB 2.081 41.097 39.000 0.026 0.000 1.192 4 F HN 0.084 nan 8.300 nan 0.000 0.476 5 V N 2.127 122.122 119.914 0.136 0.000 2.419 5 V HA 0.258 4.376 4.120 -0.003 0.000 0.287 5 V C -0.341 175.788 176.094 0.058 0.000 1.017 5 V CA -1.251 61.067 62.300 0.031 0.000 0.844 5 V CB 1.486 33.324 31.823 0.025 0.000 1.011 5 V HN 0.640 nan 8.190 nan 0.000 0.429 6 K N 3.465 123.880 120.400 0.025 0.000 2.383 6 K HA 0.331 4.649 4.320 -0.003 0.000 0.286 6 K C 0.753 177.441 176.600 0.147 0.000 1.051 6 K CA -0.069 56.295 56.287 0.127 0.000 0.974 6 K CB 0.720 33.383 32.500 0.271 0.000 0.968 6 K HN 0.908 nan 8.250 nan 0.000 0.475 7 T N 0.854 115.472 114.554 0.107 0.000 2.771 7 T HA 0.086 4.434 4.350 -0.003 0.000 0.290 7 T C 1.374 176.124 174.700 0.085 0.000 1.005 7 T CA -0.822 61.330 62.100 0.087 0.000 0.944 7 T CB 0.415 69.321 68.868 0.063 0.000 1.147 7 T HN 0.342 nan 8.240 nan 0.000 0.534 8 L N 1.227 122.488 121.223 0.063 0.000 2.079 8 L HA 0.007 4.345 4.340 -0.003 0.000 0.210 8 L C 2.931 179.825 176.870 0.041 0.000 1.081 8 L CA 2.437 57.307 54.840 0.049 0.000 0.752 8 L CB -1.661 40.420 42.059 0.037 0.000 0.896 8 L HN 1.057 nan 8.230 nan 0.000 0.433 9 T N -4.944 109.634 114.554 0.039 0.000 3.107 9 T HA 0.434 4.782 4.350 -0.003 0.000 0.249 9 T C 1.456 176.176 174.700 0.033 0.000 1.096 9 T CA 0.528 62.646 62.100 0.030 0.000 1.012 9 T CB 0.488 69.371 68.868 0.026 0.000 0.977 9 T HN 0.413 nan 8.240 nan 0.000 0.527 10 G N 1.657 110.486 108.800 0.047 0.000 2.313 10 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.215 10 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.215 10 G C 0.089 175.019 174.900 0.051 0.000 1.023 10 G CA -0.082 45.048 45.100 0.050 0.000 0.626 10 G HN 0.802 nan 8.290 nan 0.000 0.503 11 K N 2.193 122.619 120.400 0.043 0.000 2.491 11 K HA 0.338 4.656 4.320 -0.003 0.000 0.279 11 K C -0.137 176.497 176.600 0.056 0.000 1.026 11 K CA 0.955 57.266 56.287 0.041 0.000 1.070 11 K CB 0.047 32.570 32.500 0.037 0.000 0.887 11 K HN 0.185 nan 8.250 nan 0.000 0.481 12 T N 5.916 120.501 114.554 0.052 0.000 2.845 12 T HA 0.352 4.700 4.350 -0.003 0.000 0.288 12 T C 0.159 174.925 174.700 0.110 0.000 0.980 12 T CA -0.666 61.480 62.100 0.076 0.000 1.071 12 T CB 0.275 69.162 68.868 0.031 0.000 0.941 12 T HN 0.583 nan 8.240 nan 0.000 0.487 13 I N -0.078 120.574 120.570 0.135 0.000 2.607 13 I HA 0.729 4.897 4.170 -0.003 0.000 0.305 13 I C -0.283 175.955 176.117 0.203 0.000 0.995 13 I CA -0.792 60.590 61.300 0.138 0.000 1.148 13 I CB 1.929 39.978 38.000 0.081 0.000 1.323 13 I HN 0.345 nan 8.210 nan 0.000 0.461 14 T N 5.838 120.489 114.554 0.161 0.000 2.823 14 T HA 0.665 5.013 4.350 -0.003 0.000 0.279 14 T C -0.320 174.366 174.700 -0.024 0.000 0.998 14 T CA -0.518 61.620 62.100 0.063 0.000 0.994 14 T CB 1.476 70.405 68.868 0.102 0.000 0.960 14 T HN 0.409 nan 8.240 nan 0.000 0.448 15 L N 2.034 123.193 121.223 -0.107 0.000 2.365 15 L HA 0.571 4.909 4.340 -0.003 0.000 0.273 15 L C -0.068 176.735 176.870 -0.113 0.000 1.000 15 L CA -1.119 53.670 54.840 -0.085 0.000 0.819 15 L CB 2.053 44.066 42.059 -0.076 0.000 1.284 15 L HN 0.507 nan 8.230 nan 0.000 0.418 16 E N 2.416 122.572 120.200 -0.074 0.000 2.180 16 E HA 0.454 4.802 4.350 -0.003 0.000 0.283 16 E C -0.863 175.694 176.600 -0.072 0.000 1.061 16 E CA -0.247 56.110 56.400 -0.072 0.000 0.861 16 E CB 1.005 30.681 29.700 -0.040 0.000 1.056 16 E HN 0.383 nan 8.360 nan 0.000 0.407 17 V N 0.495 120.355 119.914 -0.090 0.000 3.167 17 V HA 0.669 4.786 4.120 -0.003 0.000 0.310 17 V C -0.444 175.610 176.094 -0.067 0.000 1.207 17 V CA -1.049 61.199 62.300 -0.086 0.000 1.059 17 V CB 2.094 33.844 31.823 -0.123 0.000 1.079 17 V HN 0.595 nan 8.190 nan 0.000 0.446 18 E N 0.634 120.791 120.200 -0.072 0.000 2.288 18 E HA 0.476 4.823 4.350 -0.003 0.000 0.268 18 E C -2.379 174.134 176.600 -0.145 0.000 0.885 18 E CA -1.911 54.432 56.400 -0.095 0.000 0.767 18 E CB 2.870 32.559 29.700 -0.019 0.000 1.220 18 E HN 0.502 nan 8.360 nan 0.000 0.427 19 P HA -0.137 nan 4.420 nan 0.000 0.221 19 P C 0.609 177.834 177.300 -0.126 0.000 1.145 19 P CA 1.091 64.082 63.100 -0.182 0.000 0.795 19 P CB 0.260 31.830 31.700 -0.217 0.000 0.775 20 S N -1.432 114.204 115.700 -0.106 0.000 2.515 20 S HA -0.049 4.419 4.470 -0.003 0.000 0.231 20 S C 0.690 175.257 174.600 -0.055 0.000 0.987 20 S CA 0.523 58.681 58.200 -0.071 0.000 0.936 20 S CB -0.840 62.329 63.200 -0.051 0.000 0.766 20 S HN 0.221 nan 8.310 nan 0.000 0.528 21 D N 3.556 123.920 120.400 -0.059 0.000 2.425 21 D HA 0.138 4.776 4.640 -0.003 0.000 0.247 21 D C 0.542 176.822 176.300 -0.033 0.000 1.147 21 D CA 0.408 54.381 54.000 -0.044 0.000 0.879 21 D CB 0.847 41.616 40.800 -0.051 0.000 1.179 21 D HN 0.309 nan 8.370 nan 0.000 0.456 22 T N -0.228 114.315 114.554 -0.019 0.000 2.913 22 T HA 0.146 4.494 4.350 -0.003 0.000 0.297 22 T C 1.772 176.476 174.700 0.007 0.000 1.029 22 T CA -0.796 61.303 62.100 -0.001 0.000 1.104 22 T CB 0.886 69.754 68.868 -0.000 0.000 0.964 22 T HN 0.088 nan 8.240 nan 0.000 0.532 23 I N 1.615 122.205 120.570 0.034 0.000 2.185 23 I HA -0.204 3.964 4.170 -0.003 0.000 0.246 23 I C 2.507 178.630 176.117 0.010 0.000 1.088 23 I CA 1.563 62.878 61.300 0.026 0.000 1.347 23 I CB -0.857 37.178 38.000 0.058 0.000 1.041 23 I HN 0.832 nan 8.210 nan 0.000 0.415 24 E N 0.272 120.481 120.200 0.014 0.000 2.086 24 E HA -0.305 4.043 4.350 -0.003 0.000 0.205 24 E C 1.958 178.557 176.600 -0.001 0.000 1.027 24 E CA 2.228 58.633 56.400 0.007 0.000 0.830 24 E CB -0.405 29.300 29.700 0.007 0.000 0.751 24 E HN 0.623 nan 8.360 nan 0.000 0.456 25 N N -0.243 118.454 118.700 -0.006 0.000 2.036 25 N HA -0.188 4.550 4.740 -0.003 0.000 0.195 25 N C 1.859 177.360 175.510 -0.016 0.000 1.037 25 N CA 1.430 54.473 53.050 -0.012 0.000 0.855 25 N CB -0.136 38.340 38.487 -0.017 0.000 1.033 25 N HN -0.065 nan 8.380 nan 0.000 0.423 26 V N 1.475 121.376 119.914 -0.022 0.000 2.282 26 V HA -0.295 3.823 4.120 -0.003 0.000 0.249 26 V C 2.074 178.158 176.094 -0.017 0.000 1.057 26 V CA 1.725 64.008 62.300 -0.029 0.000 1.032 26 V CB -0.452 31.346 31.823 -0.040 0.000 0.645 26 V HN 0.313 nan 8.190 nan 0.000 0.447 27 K N -0.184 120.211 120.400 -0.009 0.000 2.152 27 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 27 K C 2.237 178.837 176.600 -0.000 0.000 1.048 27 K CA 1.416 57.702 56.287 -0.001 0.000 0.933 27 K CB -0.376 32.127 32.500 0.004 0.000 0.721 27 K HN 0.515 nan 8.250 nan 0.000 0.447 28 A N 1.727 124.545 122.820 -0.003 0.000 1.969 28 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 28 A C 1.740 179.322 177.584 -0.003 0.000 1.169 28 A CA 1.240 53.276 52.037 -0.002 0.000 0.635 28 A CB -0.132 18.866 19.000 -0.003 0.000 0.810 28 A HN 0.113 nan 8.150 nan 0.000 0.445 29 K N -0.111 120.284 120.400 -0.008 0.000 2.148 29 K HA -0.002 4.316 4.320 -0.003 0.000 0.204 29 K C 1.704 178.302 176.600 -0.002 0.000 1.050 29 K CA 1.137 57.418 56.287 -0.009 0.000 0.942 29 K CB -0.392 32.096 32.500 -0.019 0.000 0.724 29 K HN 0.592 nan 8.250 nan 0.000 0.446 30 I N 1.123 121.693 120.570 -0.000 0.000 2.439 30 I HA -0.203 3.965 4.170 -0.003 0.000 0.251 30 I C 2.783 178.906 176.117 0.010 0.000 1.139 30 I CA 0.870 62.175 61.300 0.008 0.000 1.438 30 I CB -0.178 37.828 38.000 0.010 0.000 1.085 30 I HN 0.224 nan 8.210 nan 0.000 0.427 31 Q N 0.826 120.630 119.800 0.008 0.000 2.123 31 Q HA -0.209 4.128 4.340 -0.003 0.000 0.199 31 Q C 1.579 177.584 176.000 0.008 0.000 0.966 31 Q CA 1.283 57.091 55.803 0.008 0.000 0.845 31 Q CB 0.136 28.878 28.738 0.007 0.000 0.907 31 Q HN 0.438 nan 8.270 nan 0.000 0.439 32 D N 0.170 120.574 120.400 0.006 0.000 2.218 32 D HA -0.139 4.499 4.640 -0.003 0.000 0.204 32 D C 1.439 177.745 176.300 0.009 0.000 0.976 32 D CA 1.172 55.175 54.000 0.006 0.000 0.853 32 D CB 0.219 41.021 40.800 0.003 0.000 0.939 32 D HN 0.170 nan 8.370 nan 0.000 0.481 33 K N -0.429 119.978 120.400 0.011 0.000 2.313 33 K HA 0.006 4.324 4.320 -0.003 0.000 0.197 33 K C 1.485 178.096 176.600 0.018 0.000 1.061 33 K CA 0.363 56.659 56.287 0.016 0.000 0.980 33 K CB 0.691 33.202 32.500 0.019 0.000 0.888 33 K HN -0.215 nan 8.250 nan 0.000 0.502 34 E N -1.656 118.555 120.200 0.017 0.000 2.453 34 E HA 0.194 4.542 4.350 -0.003 0.000 0.211 34 E C 0.615 177.224 176.600 0.016 0.000 0.897 34 E CA 0.734 57.146 56.400 0.019 0.000 1.063 34 E CB 1.385 31.098 29.700 0.023 0.000 1.080 34 E HN 0.321 nan 8.360 nan 0.000 0.512 35 G N 0.647 109.455 108.800 0.014 0.000 2.241 35 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.244 35 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.244 35 G C 0.312 175.219 174.900 0.012 0.000 0.998 35 G CA 0.262 45.369 45.100 0.012 0.000 0.621 35 G HN 0.224 nan 8.290 nan 0.000 0.519 36 I N 3.106 123.684 120.570 0.014 0.000 2.556 36 I HA 0.316 4.484 4.170 -0.003 0.000 0.284 36 I C -1.817 174.307 176.117 0.012 0.000 1.114 36 I CA -1.959 59.350 61.300 0.014 0.000 1.418 36 I CB 0.850 38.860 38.000 0.017 0.000 1.394 36 I HN -0.080 nan 8.210 nan 0.000 0.552 37 P HA 0.170 nan 4.420 nan 0.000 0.275 37 P C -2.154 175.152 177.300 0.011 0.000 1.227 37 P CA -1.532 61.574 63.100 0.010 0.000 0.781 37 P CB 0.250 31.955 31.700 0.009 0.000 0.906 38 P HA -0.210 nan 4.420 nan 0.000 0.216 38 P C 0.964 178.271 177.300 0.012 0.000 1.150 38 P CA 1.592 64.698 63.100 0.010 0.000 0.843 38 P CB -0.247 31.458 31.700 0.009 0.000 0.787 39 D N -0.911 119.495 120.400 0.011 0.000 2.371 39 D HA -0.158 4.480 4.640 -0.003 0.000 0.221 39 D C 1.405 177.713 176.300 0.013 0.000 0.986 39 D CA 1.005 55.012 54.000 0.012 0.000 0.899 39 D CB -0.654 40.152 40.800 0.011 0.000 0.902 39 D HN 0.290 nan 8.370 nan 0.000 0.530 40 Q N -0.500 119.308 119.800 0.014 0.000 2.350 40 Q HA 0.105 4.443 4.340 -0.003 0.000 0.225 40 Q C 0.215 176.225 176.000 0.017 0.000 0.878 40 Q CA -0.082 55.729 55.803 0.015 0.000 0.935 40 Q CB 0.644 29.390 28.738 0.014 0.000 1.099 40 Q HN 0.426 nan 8.270 nan 0.000 0.527 41 Q N 1.511 121.322 119.800 0.018 0.000 2.304 41 Q HA 0.281 4.618 4.340 -0.003 0.000 0.260 41 Q C -0.571 175.443 176.000 0.023 0.000 0.965 41 Q CA 0.340 56.156 55.803 0.022 0.000 0.898 41 Q CB 0.818 29.569 28.738 0.020 0.000 1.196 41 Q HN -0.013 nan 8.270 nan 0.000 0.402 42 R N 1.945 122.463 120.500 0.029 0.000 2.437 42 R HA 0.420 4.758 4.340 -0.003 0.000 0.310 42 R C -1.192 175.132 176.300 0.040 0.000 0.955 42 R CA -0.875 55.243 56.100 0.030 0.000 0.851 42 R CB 0.983 31.301 30.300 0.030 0.000 1.161 42 R HN 0.284 nan 8.270 nan 0.000 0.446 43 L N 4.739 125.979 121.223 0.029 0.000 2.296 43 L HA 0.468 4.806 4.340 -0.003 0.000 0.286 43 L C -0.583 176.312 176.870 0.040 0.000 1.023 43 L CA -0.655 54.205 54.840 0.033 0.000 0.812 43 L CB 1.599 43.655 42.059 -0.005 0.000 1.223 43 L HN 0.536 nan 8.230 nan 0.000 0.421 44 I N 4.499 125.138 120.570 0.115 0.000 2.362 44 I HA 0.336 4.504 4.170 -0.003 0.000 0.289 44 I C -0.548 175.698 176.117 0.214 0.000 0.994 44 I CA -0.512 60.881 61.300 0.154 0.000 1.158 44 I CB 1.184 39.314 38.000 0.216 0.000 1.315 44 I HN 0.386 nan 8.210 nan 0.000 0.451 45 F N 5.113 125.036 119.950 -0.045 0.000 2.551 45 F HA 0.667 5.192 4.527 -0.003 0.000 0.316 45 F C 0.887 176.690 175.800 0.004 0.000 1.089 45 F CA -0.474 57.499 58.000 -0.044 0.000 0.915 45 F CB 1.909 40.816 39.000 -0.157 0.000 1.186 45 F HN 0.692 nan 8.300 nan 0.000 0.456 46 A N 3.634 125.960 122.820 -0.823 0.000 2.715 46 A HA 0.057 4.375 4.320 -0.003 0.000 0.301 46 A C 1.669 179.139 177.584 -0.190 0.000 1.515 46 A CA 1.700 53.386 52.037 -0.586 0.000 0.816 46 A CB -2.232 16.366 19.000 -0.670 0.000 1.004 46 A HN 2.683 nan 8.150 nan 0.000 0.483 47 G N -2.287 106.458 108.800 -0.091 0.000 2.205 47 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.261 47 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.261 47 G C 0.135 175.032 174.900 -0.004 0.000 0.980 47 G CA 1.167 46.246 45.100 -0.035 0.000 0.632 47 G HN 1.157 nan 8.290 nan 0.000 0.533 48 K N 0.532 120.937 120.400 0.008 0.000 2.159 48 K HA 0.514 4.832 4.320 -0.003 0.000 0.266 48 K C 0.253 176.860 176.600 0.012 0.000 0.975 48 K CA -0.544 55.764 56.287 0.033 0.000 0.865 48 K CB 1.521 34.072 32.500 0.085 0.000 1.087 48 K HN 0.263 nan 8.250 nan 0.000 0.446 49 Q N 3.129 122.941 119.800 0.020 0.000 2.296 49 Q HA 0.104 4.442 4.340 -0.003 0.000 0.262 49 Q C -0.842 175.147 176.000 -0.019 0.000 0.981 49 Q CA -0.666 55.141 55.803 0.007 0.000 0.905 49 Q CB 0.539 29.291 28.738 0.024 0.000 1.186 49 Q HN 0.304 nan 8.270 nan 0.000 0.399 50 L N 3.930 125.094 121.223 -0.098 0.000 2.397 50 L HA 0.199 4.537 4.340 -0.003 0.000 0.271 50 L C 0.089 176.979 176.870 0.033 0.000 1.148 50 L CA 0.657 55.381 54.840 -0.193 0.000 0.825 50 L CB 1.157 43.015 42.059 -0.336 0.000 1.117 50 L HN 0.680 nan 8.230 nan 0.000 0.456 51 E N 1.772 122.092 120.200 0.201 0.000 2.166 51 E HA 0.187 4.535 4.350 -0.003 0.000 0.275 51 E C -1.056 175.627 176.600 0.139 0.000 0.941 51 E CA -0.938 55.558 56.400 0.160 0.000 0.784 51 E CB 1.252 31.049 29.700 0.162 0.000 1.115 51 E HN 0.436 nan 8.360 nan 0.000 0.399 52 D N 1.240 121.687 120.400 0.079 0.000 2.487 52 D HA 0.134 4.772 4.640 -0.003 0.000 0.243 52 D C 1.097 177.426 176.300 0.048 0.000 1.154 52 D CA 1.253 55.286 54.000 0.055 0.000 0.876 52 D CB 1.110 41.931 40.800 0.035 0.000 1.161 52 D HN 0.801 nan 8.370 nan 0.000 0.478 53 G N 2.705 111.528 108.800 0.038 0.000 2.339 53 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.209 53 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.209 53 G C 0.507 175.410 174.900 0.005 0.000 1.015 53 G CA -0.518 44.593 45.100 0.018 0.000 0.635 53 G HN 0.450 nan 8.290 nan 0.000 0.499 54 R N 1.408 121.922 120.500 0.023 0.000 2.577 54 R HA 0.611 4.949 4.340 -0.003 0.000 0.269 54 R C 0.644 176.947 176.300 0.006 0.000 1.084 54 R CA 0.534 56.611 56.100 -0.039 0.000 1.163 54 R CB 0.614 30.829 30.300 -0.142 0.000 1.100 54 R HN 0.573 nan 8.270 nan 0.000 0.547 55 T N -2.228 112.290 114.554 -0.059 0.000 2.948 55 T HA 0.212 4.560 4.350 -0.003 0.000 0.285 55 T C 1.411 176.125 174.700 0.023 0.000 1.019 55 T CA -0.899 61.189 62.100 -0.019 0.000 1.013 55 T CB 0.869 69.702 68.868 -0.058 0.000 1.117 55 T HN 0.146 nan 8.240 nan 0.000 0.533 56 L N 1.691 122.914 121.223 -0.001 0.000 2.021 56 L HA -0.094 4.244 4.340 -0.003 0.000 0.215 56 L C 3.071 179.893 176.870 -0.080 0.000 1.074 56 L CA 2.415 57.224 54.840 -0.051 0.000 0.760 56 L CB -1.845 40.140 42.059 -0.123 0.000 0.889 56 L HN 1.010 nan 8.230 nan 0.000 0.433 57 S N -0.821 114.820 115.700 -0.099 0.000 2.374 57 S HA -0.219 4.249 4.470 -0.003 0.000 0.227 57 S C 1.723 176.260 174.600 -0.105 0.000 1.037 57 S CA 1.660 59.797 58.200 -0.105 0.000 1.024 57 S CB -0.296 62.842 63.200 -0.104 0.000 0.861 57 S HN 0.484 nan 8.310 nan 0.000 0.456 58 D N -0.356 119.955 120.400 -0.149 0.000 2.219 58 D HA -0.039 4.599 4.640 -0.003 0.000 0.205 58 D C 0.883 176.999 176.300 -0.307 0.000 0.970 58 D CA 0.972 54.822 54.000 -0.249 0.000 0.851 58 D CB -0.258 40.329 40.800 -0.356 0.000 0.943 58 D HN 0.579 nan 8.370 nan 0.000 0.488 59 Y N 0.250 120.508 120.300 -0.069 0.000 2.457 59 Y HA 0.111 4.658 4.550 -0.004 0.000 0.263 59 Y C 0.698 176.571 175.900 -0.045 0.000 1.164 59 Y CA -0.465 57.609 58.100 -0.044 0.000 1.274 59 Y CB -0.118 38.277 38.460 -0.108 0.000 1.097 59 Y HN -0.163 nan 8.280 nan 0.000 0.523 60 N N 1.182 119.903 118.700 0.036 0.000 2.725 60 N HA -0.236 4.502 4.740 -0.003 0.000 0.251 60 N C -0.845 174.632 175.510 -0.055 0.000 1.031 60 N CA 0.402 53.466 53.050 0.023 0.000 0.720 60 N CB -1.332 37.217 38.487 0.103 0.000 0.930 60 N HN 0.382 nan 8.380 nan 0.000 0.543 61 I N 1.870 122.295 120.570 -0.241 0.000 2.291 61 I HA 0.057 4.225 4.170 -0.003 0.000 0.292 61 I C 1.081 177.055 176.117 -0.238 0.000 1.064 61 I CA -0.411 60.629 61.300 -0.434 0.000 1.269 61 I CB 0.757 38.376 38.000 -0.635 0.000 1.418 61 I HN 0.055 nan 8.210 nan 0.000 0.485 62 Q N 5.999 125.716 119.800 -0.139 0.000 2.308 62 Q HA 0.357 4.695 4.340 -0.003 0.000 0.207 62 Q C -0.165 175.697 176.000 -0.229 0.000 1.035 62 Q CA -0.766 54.959 55.803 -0.130 0.000 1.008 62 Q CB 0.741 29.464 28.738 -0.025 0.000 1.168 62 Q HN 0.446 nan 8.270 nan 0.000 0.565 63 K N -0.252 119.929 120.400 -0.366 0.000 2.414 63 K HA -0.059 4.259 4.320 -0.003 0.000 0.272 63 K C -0.374 175.893 176.600 -0.555 0.000 0.993 63 K CA 0.227 56.046 56.287 -0.779 0.000 0.964 63 K CB 0.129 31.873 32.500 -1.260 0.000 0.925 63 K HN 0.646 nan 8.250 nan 0.000 0.487 64 W N -1.014 120.284 121.300 -0.003 0.000 3.520 64 W HA -0.268 4.388 4.660 -0.006 0.000 0.305 64 W C -0.128 176.568 176.519 0.296 0.000 1.150 64 W CA -0.438 57.050 57.345 0.239 0.000 0.656 64 W CB -2.224 27.418 29.460 0.304 0.000 2.198 64 W HN 0.313 nan 8.180 nan 0.000 1.417 65 S N 0.440 116.286 115.700 0.244 0.000 2.564 65 S HA 0.392 4.860 4.470 -0.003 0.000 0.278 65 S C 0.676 175.437 174.600 0.268 0.000 1.333 65 S CA -0.006 58.344 58.200 0.251 0.000 1.048 65 S CB 0.932 64.196 63.200 0.108 0.000 0.900 65 S HN 0.089 nan 8.310 nan 0.000 0.505 66 T N 4.234 118.910 114.554 0.203 0.000 2.795 66 T HA 0.534 4.882 4.350 -0.003 0.000 0.282 66 T C -0.565 173.988 174.700 -0.244 0.000 0.980 66 T CA -0.499 61.581 62.100 -0.033 0.000 1.012 66 T CB 0.561 69.313 68.868 -0.193 0.000 0.936 66 T HN 0.180 nan 8.240 nan 0.000 0.457 67 L N 2.543 123.579 121.223 -0.311 0.000 2.322 67 L HA 0.683 5.021 4.340 -0.003 0.000 0.269 67 L C -0.937 175.635 176.870 -0.496 0.000 1.012 67 L CA -0.643 54.017 54.840 -0.299 0.000 0.815 67 L CB 1.126 43.134 42.059 -0.085 0.000 1.295 67 L HN 0.561 nan 8.230 nan 0.000 0.438 68 F N 2.029 122.024 119.950 0.076 0.000 2.460 68 F HA 0.474 4.999 4.527 -0.002 0.000 0.341 68 F C -0.282 175.537 175.800 0.032 0.000 1.130 68 F CA -0.725 57.304 58.000 0.048 0.000 0.962 68 F CB 1.504 40.522 39.000 0.030 0.000 1.171 68 F HN 0.100 nan 8.300 nan 0.000 0.436 69 L N 5.002 126.342 121.223 0.196 0.000 2.319 69 L HA 0.590 4.927 4.340 -0.003 0.000 0.280 69 L C -1.307 175.623 176.870 0.101 0.000 1.099 69 L CA 0.011 54.920 54.840 0.115 0.000 0.828 69 L CB 0.151 42.259 42.059 0.082 0.000 1.150 69 L HN 0.484 nan 8.230 nan 0.000 0.442 70 L N 5.220 126.487 121.223 0.073 0.000 2.350 70 L HA 0.634 4.972 4.340 -0.003 0.000 0.260 70 L C -0.354 176.538 176.870 0.036 0.000 1.015 70 L CA -0.294 54.577 54.840 0.052 0.000 0.821 70 L CB 2.085 44.172 42.059 0.047 0.000 1.370 70 L HN 0.565 nan 8.230 nan 0.000 0.416 71 L N 0.073 121.312 121.223 0.027 0.000 2.216 71 L HA 0.644 4.981 4.340 -0.003 0.000 0.260 71 L C -0.304 176.576 176.870 0.017 0.000 1.036 71 L CA -1.122 53.731 54.840 0.021 0.000 0.914 71 L CB 1.650 43.721 42.059 0.019 0.000 1.501 71 L HN 0.437 nan 8.230 nan 0.000 0.485 72 R N 0.268 120.777 120.500 0.014 0.000 2.668 72 R HA 0.587 4.925 4.340 -0.003 0.000 0.279 72 R C -1.286 175.019 176.300 0.009 0.000 0.976 72 R CA -0.713 55.393 56.100 0.011 0.000 0.978 72 R CB 1.746 32.053 30.300 0.011 0.000 1.133 72 R HN 0.212 nan 8.270 nan 0.000 0.484 73 L N 3.300 124.527 121.223 0.007 0.000 2.470 73 L HA 0.328 4.666 4.340 -0.003 0.000 0.253 73 L C -0.362 176.510 176.870 0.005 0.000 1.163 73 L CA -0.178 54.665 54.840 0.005 0.000 0.932 73 L CB 0.483 42.544 42.059 0.004 0.000 1.213 73 L HN 0.488 nan 8.230 nan 0.000 0.485 74 R N 1.594 122.097 120.500 0.005 0.000 2.784 74 R HA 0.670 5.007 4.340 -0.003 0.000 0.266 74 R C 0.092 176.394 176.300 0.004 0.000 1.044 74 R CA 0.143 56.245 56.100 0.005 0.000 1.151 74 R CB 0.377 30.680 30.300 0.006 0.000 1.037 74 R HN 0.675 nan 8.270 nan 0.000 0.478 75 G N -0.852 107.950 108.800 0.004 0.000 2.691 75 G HA2 0.502 4.460 3.960 -0.003 0.000 0.298 75 G HA3 0.502 4.460 3.960 -0.003 0.000 0.298 75 G C -1.357 173.545 174.900 0.003 0.000 1.471 75 G CA -0.204 44.898 45.100 0.003 0.000 0.912 75 G HN 0.762 nan 8.290 nan 0.000 0.553 76 G N 0.000 108.801 108.800 0.002 0.000 0.000 76 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 76 G CA 0.000 45.101 45.100 0.002 0.000 0.000 76 G HN 0.000 nan 8.290 nan 0.000 0.000