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 1wt6_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAEAEVTLRE LQEALEEEVL TRQSLSREME AIRTDNQNFA SQLREAEARN DATA SEQUENCE RDLEAHVRQL QERMELL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 0.000 0.000 0.812 3 A N -0.458 122.362 122.820 0.000 0.000 2.487 3 A HA 0.300 4.636 4.320 0.026 0.000 0.289 3 A C 0.226 177.810 177.584 0.000 0.000 0.888 3 A CA 0.065 52.102 52.037 0.000 0.000 0.682 3 A CB -0.249 18.751 19.000 0.000 0.000 1.078 3 A HN 0.640 nan 8.150 nan 0.000 0.359 4 E N 0.954 121.154 120.200 0.000 0.000 2.160 4 E HA -0.183 4.182 4.350 0.026 0.000 0.195 4 E C 1.893 178.493 176.600 0.000 0.000 0.991 4 E CA 1.955 58.355 56.400 0.000 0.000 0.810 4 E CB -0.072 29.628 29.700 0.000 0.000 0.742 4 E HN 1.079 nan 8.360 nan 0.000 0.466 5 A N 0.988 123.808 122.820 0.000 0.000 1.930 5 A HA -0.187 4.149 4.320 0.026 0.000 0.217 5 A C 1.892 179.476 177.584 0.000 0.000 1.175 5 A CA 1.443 53.480 52.037 0.000 0.000 0.627 5 A CB -0.359 18.641 19.000 0.000 0.000 0.815 5 A HN 0.307 nan 8.150 nan 0.000 0.443 6 E N -0.368 119.832 120.200 0.000 0.000 2.072 6 E HA -0.099 4.267 4.350 0.026 0.000 0.191 6 E C 1.989 178.589 176.600 0.000 0.000 0.985 6 E CA 1.138 57.538 56.400 0.000 0.000 0.801 6 E CB -0.222 29.478 29.700 0.000 0.000 0.750 6 E HN 0.395 nan 8.360 nan 0.000 0.452 7 V N 1.633 121.547 119.914 0.000 0.000 2.255 7 V HA -0.303 3.833 4.120 0.026 0.000 0.247 7 V C 2.719 178.813 176.094 0.000 0.000 1.051 7 V CA 2.330 64.630 62.300 0.000 0.000 1.018 7 V CB -1.148 30.675 31.823 0.000 0.000 0.641 7 V HN 0.511 nan 8.190 nan 0.000 0.445 8 T N -0.798 113.757 114.554 0.000 0.000 2.708 8 T HA -0.234 4.132 4.350 0.026 0.000 0.266 8 T C 1.919 176.619 174.700 0.000 0.000 1.037 8 T CA 1.732 63.832 62.100 0.000 0.000 1.146 8 T CB -0.616 68.252 68.868 0.000 0.000 0.865 8 T HN 0.245 nan 8.240 nan 0.000 0.435 9 L N 1.521 122.744 121.223 0.000 0.000 2.013 9 L HA 0.005 4.360 4.340 0.026 0.000 0.212 9 L C 2.757 179.627 176.870 0.000 0.000 1.073 9 L CA 1.872 56.712 54.840 0.000 0.000 0.753 9 L CB -0.846 41.213 42.059 0.000 0.000 0.890 9 L HN 0.188 nan 8.230 nan 0.000 0.432 10 R N 0.099 120.599 120.500 0.000 0.000 2.092 10 R HA -0.121 4.235 4.340 0.026 0.000 0.231 10 R C 2.118 178.418 176.300 0.000 0.000 1.119 10 R CA 1.760 57.860 56.100 0.000 0.000 0.970 10 R CB -0.476 29.824 30.300 0.000 0.000 0.864 10 R HN 0.569 nan 8.270 nan 0.000 0.440 11 E N 0.006 120.206 120.200 0.000 0.000 2.150 11 E HA -0.152 4.214 4.350 0.026 0.000 0.193 11 E C 1.908 178.508 176.600 0.000 0.000 0.985 11 E CA 0.989 57.389 56.400 0.000 0.000 0.814 11 E CB -0.152 29.548 29.700 0.000 0.000 0.752 11 E HN 0.295 nan 8.360 nan 0.000 0.466 12 L N 0.998 122.221 121.223 0.000 0.000 2.093 12 L HA -0.235 4.120 4.340 0.026 0.000 0.208 12 L C 2.702 179.572 176.870 0.000 0.000 1.085 12 L CA 1.377 56.218 54.840 0.000 0.000 0.755 12 L CB -0.218 41.842 42.059 0.000 0.000 0.904 12 L HN 0.243 nan 8.230 nan 0.000 0.435 13 Q N -0.022 119.778 119.800 0.000 0.000 2.084 13 Q HA -0.258 4.098 4.340 0.026 0.000 0.202 13 Q C 1.849 177.849 176.000 0.000 0.000 0.978 13 Q CA 1.826 57.630 55.803 0.000 0.000 0.844 13 Q CB 0.065 28.803 28.738 0.000 0.000 0.898 13 Q HN 0.545 nan 8.270 nan 0.000 0.426 14 E N -0.033 120.167 120.200 0.000 0.000 2.106 14 E HA -0.157 4.209 4.350 0.026 0.000 0.192 14 E C 1.879 178.479 176.600 0.000 0.000 0.984 14 E CA 0.909 57.309 56.400 0.000 0.000 0.806 14 E CB -0.091 29.609 29.700 0.000 0.000 0.750 14 E HN 0.475 nan 8.360 nan 0.000 0.458 15 A N 1.070 123.890 122.820 0.000 0.000 1.930 15 A HA -0.138 4.198 4.320 0.026 0.000 0.217 15 A C 2.139 179.723 177.584 0.000 0.000 1.175 15 A CA 0.882 52.919 52.037 0.000 0.000 0.627 15 A CB -0.419 18.581 19.000 0.000 0.000 0.815 15 A HN 0.233 nan 8.150 nan 0.000 0.443 16 L N 0.195 121.418 121.223 0.000 0.000 2.056 16 L HA -0.117 4.238 4.340 0.026 0.000 0.207 16 L C 2.079 178.949 176.870 0.000 0.000 1.078 16 L CA 2.399 57.239 54.840 0.000 0.000 0.749 16 L CB -0.741 41.318 42.059 0.000 0.000 0.901 16 L HN 0.511 nan 8.230 nan 0.000 0.433 17 E N -0.396 119.804 120.200 0.000 0.000 2.085 17 E HA -0.253 4.113 4.350 0.026 0.000 0.194 17 E C 2.025 178.625 176.600 0.000 0.000 0.994 17 E CA 1.641 58.041 56.400 -0.000 0.000 0.801 17 E CB -0.136 29.564 29.700 -0.000 0.000 0.743 17 E HN 0.640 nan 8.360 nan 0.000 0.453 18 E N 0.478 120.678 120.200 0.000 0.000 2.077 18 E HA -0.234 4.132 4.350 0.026 0.000 0.193 18 E C 2.079 178.680 176.600 0.000 0.000 0.989 18 E CA 1.099 57.499 56.400 0.000 0.000 0.800 18 E CB -0.020 29.681 29.700 0.000 0.000 0.746 18 E HN 0.104 nan 8.360 nan 0.000 0.452 19 E N 0.976 121.176 120.200 0.000 0.000 2.077 19 E HA -0.155 4.211 4.350 0.026 0.000 0.193 19 E C 1.992 178.592 176.600 0.000 0.000 0.989 19 E CA 0.946 57.347 56.400 0.000 0.000 0.800 19 E CB -0.181 29.519 29.700 0.001 0.000 0.746 19 E HN 0.029 nan 8.360 nan 0.000 0.452 20 V N 0.707 120.621 119.914 0.000 0.000 2.295 20 V HA -0.255 3.880 4.120 0.026 0.000 0.246 20 V C 2.518 178.612 176.094 -0.000 0.000 1.049 20 V CA 1.806 64.106 62.300 -0.000 0.000 1.024 20 V CB -0.510 31.313 31.823 -0.000 0.000 0.648 20 V HN 0.313 nan 8.190 nan 0.000 0.447 21 L N -0.463 120.760 121.223 -0.000 0.000 2.046 21 L HA -0.191 4.165 4.340 0.026 0.000 0.208 21 L C 2.635 179.505 176.870 -0.000 0.000 1.077 21 L CA 2.028 56.868 54.840 -0.000 0.000 0.747 21 L CB -0.969 41.090 42.059 -0.000 0.000 0.896 21 L HN 0.359 nan 8.230 nan 0.000 0.432 22 T N -1.070 113.484 114.554 0.000 0.000 2.708 22 T HA -0.195 4.171 4.350 0.026 0.000 0.266 22 T C 2.101 176.801 174.700 0.001 0.000 1.037 22 T CA 0.978 63.078 62.100 0.001 0.000 1.146 22 T CB -0.209 68.659 68.868 0.001 0.000 0.865 22 T HN 0.178 nan 8.240 nan 0.000 0.435 23 R N 1.120 121.620 120.500 0.000 0.000 2.096 23 R HA -0.077 4.278 4.340 0.026 0.000 0.235 23 R C 2.365 178.664 176.300 -0.000 0.000 1.127 23 R CA 1.459 57.560 56.100 0.000 0.000 0.968 23 R CB -0.379 29.921 30.300 0.000 0.000 0.861 23 R HN 0.565 nan 8.270 nan 0.000 0.440 24 Q N -0.640 119.160 119.800 -0.001 0.000 2.096 24 Q HA -0.138 4.218 4.340 0.026 0.000 0.204 24 Q C 2.113 178.112 176.000 -0.001 0.000 0.982 24 Q CA 1.935 57.737 55.803 -0.001 0.000 0.850 24 Q CB -0.182 28.555 28.738 -0.001 0.000 0.901 24 Q HN 0.233 nan 8.270 nan 0.000 0.422 25 S N 0.581 116.280 115.700 -0.001 0.000 2.382 25 S HA -0.146 4.340 4.470 0.026 0.000 0.228 25 S C 1.837 176.437 174.600 -0.001 0.000 1.027 25 S CA 0.845 59.044 58.200 -0.001 0.000 0.991 25 S CB -0.139 63.061 63.200 -0.000 0.000 0.823 25 S HN 0.324 nan 8.310 nan 0.000 0.469 26 L N 1.471 122.694 121.223 0.000 0.000 2.093 26 L HA 0.045 4.401 4.340 0.026 0.000 0.208 26 L C 2.326 179.196 176.870 -0.000 0.000 1.085 26 L CA 1.957 56.798 54.840 0.001 0.000 0.755 26 L CB -1.017 41.043 42.059 0.002 0.000 0.904 26 L HN 0.216 nan 8.230 nan 0.000 0.435 27 S N -0.352 115.347 115.700 -0.001 0.000 2.368 27 S HA -0.174 4.312 4.470 0.026 0.000 0.225 27 S C 2.000 176.598 174.600 -0.004 0.000 1.030 27 S CA 1.479 59.678 58.200 -0.002 0.000 0.999 27 S CB -0.279 62.919 63.200 -0.003 0.000 0.844 27 S HN 0.479 nan 8.310 nan 0.000 0.459 28 R N 0.992 121.489 120.500 -0.004 0.000 2.081 28 R HA -0.056 4.300 4.340 0.026 0.000 0.235 28 R C 2.372 178.667 176.300 -0.007 0.000 1.131 28 R CA 1.367 57.463 56.100 -0.006 0.000 0.960 28 R CB -0.272 30.025 30.300 -0.005 0.000 0.856 28 R HN 0.500 nan 8.270 nan 0.000 0.436 29 E N 0.419 120.617 120.200 -0.004 0.000 2.058 29 E HA -0.232 4.134 4.350 0.026 0.000 0.194 29 E C 2.021 178.619 176.600 -0.003 0.000 0.997 29 E CA 1.290 57.689 56.400 -0.002 0.000 0.801 29 E CB -0.116 29.585 29.700 0.001 0.000 0.746 29 E HN 0.232 nan 8.360 nan 0.000 0.450 30 M N 1.095 120.694 119.600 -0.002 0.000 2.175 30 M HA -0.179 4.317 4.480 0.026 0.000 0.264 30 M C 2.159 178.454 176.300 -0.009 0.000 1.063 30 M CA 1.562 56.861 55.300 -0.002 0.000 1.119 30 M CB -0.248 32.352 32.600 0.000 0.000 1.377 30 M HN 0.046 nan 8.290 nan 0.000 0.415 31 E N 0.177 120.370 120.200 -0.011 0.000 2.130 31 E HA -0.210 4.156 4.350 0.026 0.000 0.196 31 E C 1.767 178.350 176.600 -0.028 0.000 0.998 31 E CA 1.611 58.000 56.400 -0.018 0.000 0.806 31 E CB -0.094 29.597 29.700 -0.016 0.000 0.738 31 E HN 0.601 nan 8.360 nan 0.000 0.459 32 A N 1.074 123.879 122.820 -0.026 0.000 1.898 32 A HA -0.127 4.209 4.320 0.026 0.000 0.216 32 A C 2.185 179.738 177.584 -0.051 0.000 1.181 32 A CA 1.280 53.295 52.037 -0.038 0.000 0.620 32 A CB -0.558 18.426 19.000 -0.026 0.000 0.819 32 A HN 0.354 nan 8.150 nan 0.000 0.442 33 I N 0.131 120.682 120.570 -0.031 0.000 2.163 33 I HA -0.330 3.856 4.170 0.026 0.000 0.243 33 I C 2.778 178.867 176.117 -0.047 0.000 1.085 33 I CA 1.941 63.226 61.300 -0.025 0.000 1.347 33 I CB -0.427 37.577 38.000 0.005 0.000 1.044 33 I HN 0.520 nan 8.210 nan 0.000 0.408 34 R N 0.748 121.225 120.500 -0.038 0.000 2.096 34 R HA -0.121 4.234 4.340 0.026 0.000 0.235 34 R C 1.995 178.250 176.300 -0.075 0.000 1.127 34 R CA 1.913 57.987 56.100 -0.042 0.000 0.968 34 R CB -1.143 29.142 30.300 -0.025 0.000 0.861 34 R HN 0.168 nan 8.270 nan 0.000 0.440 35 T N 1.387 115.890 114.554 -0.086 0.000 2.708 35 T HA -0.122 4.244 4.350 0.026 0.000 0.266 35 T C 1.081 175.660 174.700 -0.202 0.000 1.037 35 T CA 1.736 63.769 62.100 -0.112 0.000 1.146 35 T CB -0.408 68.405 68.868 -0.090 0.000 0.865 35 T HN 0.318 nan 8.240 nan 0.000 0.435 36 D N 1.092 121.335 120.400 -0.262 0.000 2.104 36 D HA -0.086 4.570 4.640 0.026 0.000 0.194 36 D C 2.194 178.005 176.300 -0.815 0.000 0.994 36 D CA 0.932 54.607 54.000 -0.543 0.000 0.830 36 D CB -0.521 40.011 40.800 -0.447 0.000 0.959 36 D HN 0.194 nan 8.370 nan 0.000 0.452 37 N N 0.460 118.924 118.700 -0.392 0.000 2.084 37 N HA -0.121 4.634 4.740 0.026 0.000 0.190 37 N C 1.753 177.206 175.510 -0.095 0.000 1.030 37 N CA 0.745 53.703 53.050 -0.153 0.000 0.849 37 N CB -0.267 38.228 38.487 0.013 0.000 1.012 37 N HN 0.257 nan 8.380 nan 0.000 0.423 38 Q N 0.682 120.422 119.800 -0.101 0.000 2.096 38 Q HA -0.136 4.219 4.340 0.026 0.000 0.208 38 Q C 1.443 177.401 176.000 -0.070 0.000 0.993 38 Q CA 1.153 56.919 55.803 -0.063 0.000 0.862 38 Q CB -0.573 28.128 28.738 -0.062 0.000 0.915 38 Q HN 0.468 nan 8.270 nan 0.000 0.416 39 N N 0.245 118.848 118.700 -0.162 0.000 2.120 39 N HA -0.087 4.668 4.740 0.026 0.000 0.188 39 N C 1.821 177.325 175.510 -0.010 0.000 1.024 39 N CA 0.960 53.931 53.050 -0.131 0.000 0.852 39 N CB -0.612 37.745 38.487 -0.218 0.000 1.003 39 N HN 0.298 nan 8.380 nan 0.000 0.424 40 F N 1.459 121.410 119.950 0.001 0.000 2.095 40 F HA -0.205 4.338 4.527 0.026 0.000 0.298 40 F C 2.522 178.323 175.800 0.002 0.000 1.104 40 F CA 0.685 58.685 58.000 0.002 0.000 1.232 40 F CB -0.292 38.709 39.000 0.001 0.000 0.987 40 F HN 0.051 nan 8.300 nan 0.000 0.475 41 A N -0.244 122.681 122.820 0.174 0.000 1.883 41 A HA -0.224 4.112 4.320 0.026 0.000 0.217 41 A C 2.302 179.929 177.584 0.070 0.000 1.186 41 A CA 2.284 54.380 52.037 0.098 0.000 0.624 41 A CB -1.103 17.933 19.000 0.060 0.000 0.822 41 A HN 0.329 nan 8.150 nan 0.000 0.444 42 S N -0.585 115.149 115.700 0.056 0.000 2.368 42 S HA -0.186 4.300 4.470 0.026 0.000 0.224 42 S C 2.140 176.772 174.600 0.052 0.000 1.029 42 S CA 1.590 59.814 58.200 0.041 0.000 0.988 42 S CB -0.313 62.901 63.200 0.023 0.000 0.838 42 S HN 0.709 nan 8.310 nan 0.000 0.462 43 Q N 0.618 120.465 119.800 0.079 0.000 2.084 43 Q HA 0.001 4.357 4.340 0.026 0.000 0.202 43 Q C 2.170 178.208 176.000 0.064 0.000 0.978 43 Q CA 1.084 56.936 55.803 0.081 0.000 0.844 43 Q CB -0.338 28.475 28.738 0.126 0.000 0.898 43 Q HN 0.451 nan 8.270 nan 0.000 0.426 44 L N 0.114 121.379 121.223 0.070 0.000 2.046 44 L HA -0.195 4.161 4.340 0.026 0.000 0.208 44 L C 2.540 179.429 176.870 0.032 0.000 1.077 44 L CA 1.206 56.071 54.840 0.042 0.000 0.747 44 L CB -0.348 41.735 42.059 0.040 0.000 0.896 44 L HN 0.172 nan 8.230 nan 0.000 0.432 45 R N -0.065 120.455 120.500 0.034 0.000 2.083 45 R HA -0.233 4.122 4.340 0.026 0.000 0.237 45 R C 2.252 178.566 176.300 0.022 0.000 1.137 45 R CA 1.834 57.949 56.100 0.025 0.000 0.951 45 R CB -0.229 30.085 30.300 0.023 0.000 0.851 45 R HN 0.320 nan 8.270 nan 0.000 0.434 46 E N 0.361 120.577 120.200 0.026 0.000 2.106 46 E HA -0.145 4.220 4.350 0.026 0.000 0.192 46 E C 1.798 178.412 176.600 0.023 0.000 0.984 46 E CA 1.306 57.720 56.400 0.024 0.000 0.806 46 E CB -0.021 29.694 29.700 0.026 0.000 0.750 46 E HN 0.361 nan 8.360 nan 0.000 0.458 47 A N 0.621 123.455 122.820 0.024 0.000 1.898 47 A HA -0.204 4.132 4.320 0.026 0.000 0.216 47 A C 1.978 179.572 177.584 0.016 0.000 1.181 47 A CA 1.636 53.685 52.037 0.020 0.000 0.620 47 A CB -0.531 18.479 19.000 0.017 0.000 0.819 47 A HN 0.325 nan 8.150 nan 0.000 0.442 48 E N -0.198 120.011 120.200 0.015 0.000 2.058 48 E HA -0.140 4.226 4.350 0.026 0.000 0.194 48 E C 2.300 178.907 176.600 0.012 0.000 0.997 48 E CA 1.145 57.551 56.400 0.011 0.000 0.801 48 E CB -0.291 29.415 29.700 0.010 0.000 0.746 48 E HN 0.622 nan 8.360 nan 0.000 0.450 49 A N 1.081 123.909 122.820 0.014 0.000 1.898 49 A HA -0.183 4.152 4.320 0.026 0.000 0.216 49 A C 2.081 179.676 177.584 0.019 0.000 1.181 49 A CA 1.505 53.550 52.037 0.013 0.000 0.620 49 A CB -0.398 18.611 19.000 0.014 0.000 0.819 49 A HN 0.056 nan 8.150 nan 0.000 0.442 50 R N 0.075 120.589 120.500 0.024 0.000 2.096 50 R HA -0.148 4.208 4.340 0.026 0.000 0.235 50 R C 2.224 178.545 176.300 0.035 0.000 1.127 50 R CA 1.613 57.732 56.100 0.032 0.000 0.968 50 R CB -0.295 30.022 30.300 0.028 0.000 0.861 50 R HN 0.728 nan 8.270 nan 0.000 0.440 51 N N 0.623 119.338 118.700 0.025 0.000 2.216 51 N HA -0.152 4.603 4.740 0.026 0.000 0.183 51 N C 1.372 176.894 175.510 0.020 0.000 1.017 51 N CA 1.007 54.071 53.050 0.023 0.000 0.861 51 N CB 0.084 38.580 38.487 0.015 0.000 0.986 51 N HN 0.248 nan 8.380 nan 0.000 0.428 52 R N 0.619 121.126 120.500 0.011 0.000 2.115 52 R HA -0.082 4.274 4.340 0.026 0.000 0.230 52 R C 1.900 178.192 176.300 -0.013 0.000 1.111 52 R CA 1.148 57.246 56.100 -0.003 0.000 0.976 52 R CB -0.339 29.956 30.300 -0.008 0.000 0.870 52 R HN 0.389 nan 8.270 nan 0.000 0.445 53 D N 0.958 121.362 120.400 0.007 0.000 2.097 53 D HA -0.176 4.480 4.640 0.026 0.000 0.195 53 D C 1.833 178.174 176.300 0.069 0.000 0.989 53 D CA 1.019 55.022 54.000 0.005 0.000 0.827 53 D CB 0.190 41.041 40.800 0.087 0.000 0.966 53 D HN 0.070 nan 8.370 nan 0.000 0.456 54 L N 1.417 122.715 121.223 0.125 0.000 2.093 54 L HA -0.085 4.271 4.340 0.026 0.000 0.208 54 L C 2.243 179.168 176.870 0.092 0.000 1.085 54 L CA 1.537 56.474 54.840 0.162 0.000 0.755 54 L CB -0.518 41.597 42.059 0.093 0.000 0.904 54 L HN 0.005 nan 8.230 nan 0.000 0.435 55 E N -0.548 119.673 120.200 0.036 0.000 2.070 55 E HA -0.276 4.090 4.350 0.026 0.000 0.197 55 E C 2.164 178.757 176.600 -0.011 0.000 1.004 55 E CA 1.309 57.716 56.400 0.012 0.000 0.805 55 E CB -0.335 29.364 29.700 -0.001 0.000 0.744 55 E HN 0.637 nan 8.360 nan 0.000 0.451 56 A N 1.349 124.129 122.820 -0.067 0.000 1.902 56 A HA -0.210 4.126 4.320 0.026 0.000 0.217 56 A C 1.877 179.383 177.584 -0.130 0.000 1.181 56 A CA 1.410 53.368 52.037 -0.132 0.000 0.623 56 A CB -0.669 18.198 19.000 -0.223 0.000 0.818 56 A HN 0.274 nan 8.150 nan 0.000 0.443 57 H N -0.790 118.280 119.070 0.001 0.000 2.389 57 H HA -0.060 4.496 4.556 0.000 0.000 0.299 57 H C 2.303 177.631 175.328 0.001 0.000 1.081 57 H CA 1.718 57.767 56.048 0.001 0.000 1.345 57 H CB -0.436 29.327 29.762 0.001 0.000 1.393 57 H HN 0.304 nan 8.280 nan 0.000 0.520 58 V N 1.058 121.040 119.914 0.114 0.000 2.427 58 V HA -0.196 3.940 4.120 0.026 0.000 0.248 58 V C 2.614 178.730 176.094 0.037 0.000 1.051 58 V CA 1.292 63.630 62.300 0.064 0.000 1.048 58 V CB -0.355 31.496 31.823 0.046 0.000 0.666 58 V HN 0.295 nan 8.190 nan 0.000 0.456 59 R N -0.482 120.031 120.500 0.020 0.000 2.083 59 R HA -0.205 4.151 4.340 0.026 0.000 0.237 59 R C 2.475 178.782 176.300 0.012 0.000 1.137 59 R CA 1.764 57.869 56.100 0.007 0.000 0.951 59 R CB -0.339 29.956 30.300 -0.008 0.000 0.851 59 R HN 0.567 nan 8.270 nan 0.000 0.434 60 Q N 0.362 120.172 119.800 0.017 0.000 2.096 60 Q HA -0.173 4.183 4.340 0.026 0.000 0.204 60 Q C 2.248 178.266 176.000 0.030 0.000 0.982 60 Q CA 1.383 57.201 55.803 0.024 0.000 0.850 60 Q CB -0.075 28.688 28.738 0.042 0.000 0.901 60 Q HN 0.396 nan 8.270 nan 0.000 0.422 61 L N 0.143 121.389 121.223 0.039 0.000 2.093 61 L HA -0.211 4.145 4.340 0.026 0.000 0.208 61 L C 2.426 179.307 176.870 0.020 0.000 1.085 61 L CA 1.056 55.913 54.840 0.030 0.000 0.755 61 L CB -0.363 41.715 42.059 0.032 0.000 0.904 61 L HN 0.256 nan 8.230 nan 0.000 0.435 62 Q N -0.002 119.809 119.800 0.018 0.000 2.084 62 Q HA -0.227 4.129 4.340 0.026 0.000 0.202 62 Q C 2.084 178.090 176.000 0.009 0.000 0.978 62 Q CA 1.546 57.356 55.803 0.012 0.000 0.844 62 Q CB -0.057 28.687 28.738 0.010 0.000 0.898 62 Q HN 0.537 nan 8.270 nan 0.000 0.426 63 E N 0.401 120.607 120.200 0.009 0.000 2.072 63 E HA -0.182 4.184 4.350 0.026 0.000 0.191 63 E C 2.008 178.612 176.600 0.008 0.000 0.985 63 E CA 0.758 57.162 56.400 0.007 0.000 0.801 63 E CB -0.035 29.668 29.700 0.006 0.000 0.750 63 E HN 0.170 nan 8.360 nan 0.000 0.452 64 R N 0.566 121.073 120.500 0.011 0.000 2.115 64 R HA -0.138 4.218 4.340 0.026 0.000 0.230 64 R C 2.269 178.574 176.300 0.008 0.000 1.111 64 R CA 1.269 57.375 56.100 0.010 0.000 0.976 64 R CB -0.100 30.208 30.300 0.014 0.000 0.870 64 R HN 0.117 nan 8.270 nan 0.000 0.445 65 M N 1.125 120.730 119.600 0.009 0.000 2.117 65 M HA -0.111 4.385 4.480 0.026 0.000 0.262 65 M C 1.413 177.716 176.300 0.005 0.000 1.065 65 M CA 1.859 57.163 55.300 0.007 0.000 1.114 65 M CB 0.077 32.681 32.600 0.007 0.000 1.361 65 M HN 0.182 nan 8.290 nan 0.000 0.408 66 E N -0.274 119.929 120.200 0.005 0.000 2.106 66 E HA -0.179 4.187 4.350 0.026 0.000 0.192 66 E C 1.927 178.529 176.600 0.004 0.000 0.984 66 E CA 1.074 57.476 56.400 0.004 0.000 0.806 66 E CB -0.357 29.345 29.700 0.004 0.000 0.750 66 E HN 0.367 nan 8.360 nan 0.000 0.458 67 L N 1.280 122.505 121.223 0.004 0.000 2.056 67 L HA 0.018 4.374 4.340 0.026 0.000 0.207 67 L C 1.198 178.070 176.870 0.004 0.000 1.078 67 L CA 1.124 55.966 54.840 0.004 0.000 0.749 67 L CB -0.838 41.224 42.059 0.004 0.000 0.901 67 L HN 0.097 nan 8.230 nan 0.000 0.433 68 L N 0.000 121.225 121.223 0.004 0.000 2.949 68 L HA 0.000 4.356 4.340 0.026 0.000 0.249 68 L CA 0.000 54.842 54.840 0.004 0.000 0.813 68 L CB 0.000 42.061 42.059 0.004 0.000 0.961 68 L HN 0.000 nan 8.230 nan 0.000 0.502