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 3aei_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAVRAYELQ LELQQIRTLR QSLELKMKEL EYAEGIITSL KSERRIYRAF DATA SEQUENCE SDLLVEITKD EAIEHIERSR LVYKREIEKL KKREKEIMEE LSKL 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.951 122.160 120.200 0.015 0.000 2.118 2 E HA -0.143 4.208 4.350 0.001 0.000 0.195 2 E C 1.209 177.826 176.600 0.029 0.000 0.992 2 E CA 1.850 58.262 56.400 0.020 0.000 0.804 2 E CB -0.478 29.231 29.700 0.015 0.000 0.741 2 E HN 0.758 nan 8.360 nan 0.000 0.458 3 A N 1.631 124.466 122.820 0.025 0.000 1.933 3 A HA -0.084 4.237 4.320 0.001 0.000 0.218 3 A C 2.602 180.222 177.584 0.061 0.000 1.175 3 A CA 1.621 53.678 52.037 0.035 0.000 0.628 3 A CB -0.670 18.337 19.000 0.011 0.000 0.814 3 A HN 0.172 nan 8.150 nan 0.000 0.444 4 V N -0.157 119.786 119.914 0.048 0.000 2.379 4 V HA -0.200 3.920 4.120 0.001 0.000 0.245 4 V C 2.615 178.775 176.094 0.110 0.000 1.044 4 V CA 2.108 64.453 62.300 0.075 0.000 1.036 4 V CB -0.764 31.081 31.823 0.037 0.000 0.664 4 V HN 0.712 nan 8.190 nan 0.000 0.453 5 R N 0.634 121.175 120.500 0.069 0.000 2.081 5 R HA -0.141 4.200 4.340 0.001 0.000 0.235 5 R C 2.237 178.573 176.300 0.060 0.000 1.131 5 R CA 1.718 57.851 56.100 0.055 0.000 0.960 5 R CB -0.460 29.861 30.300 0.034 0.000 0.856 5 R HN 0.449 nan 8.270 nan 0.000 0.436 6 A N -0.043 122.818 122.820 0.068 0.000 1.933 6 A HA -0.205 4.115 4.320 0.001 0.000 0.218 6 A C 2.010 179.644 177.584 0.083 0.000 1.175 6 A CA 1.250 53.323 52.037 0.061 0.000 0.628 6 A CB -0.833 18.203 19.000 0.060 0.000 0.814 6 A HN 0.636 nan 8.150 nan 0.000 0.444 7 Y N 0.753 121.053 120.300 -0.001 0.000 2.242 7 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 7 Y C 2.306 178.205 175.900 -0.001 0.000 1.137 7 Y CA 2.185 60.285 58.100 -0.001 0.000 1.181 7 Y CB -0.192 38.267 38.460 -0.001 0.000 0.989 7 Y HN 0.433 nan 8.280 nan 0.000 0.527 8 E N 0.422 120.635 120.200 0.023 0.000 2.072 8 E HA -0.174 4.176 4.350 0.001 0.000 0.191 8 E C 1.987 178.533 176.600 -0.090 0.000 0.985 8 E CA 1.831 58.200 56.400 -0.053 0.000 0.801 8 E CB -0.664 29.052 29.700 0.025 0.000 0.750 8 E HN 0.597 nan 8.360 nan 0.000 0.452 9 L N 0.096 121.289 121.223 -0.050 0.000 2.083 9 L HA -0.181 4.160 4.340 0.001 0.000 0.209 9 L C 2.684 179.505 176.870 -0.081 0.000 1.083 9 L CA 1.493 56.303 54.840 -0.049 0.000 0.752 9 L CB -0.365 41.681 42.059 -0.021 0.000 0.899 9 L HN 0.235 nan 8.230 nan 0.000 0.433 10 Q N -0.331 119.400 119.800 -0.115 0.000 2.119 10 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 10 Q C 2.348 178.238 176.000 -0.184 0.000 0.972 10 Q CA 1.145 56.869 55.803 -0.132 0.000 0.847 10 Q CB -0.062 28.598 28.738 -0.131 0.000 0.903 10 Q HN 0.505 nan 8.270 nan 0.000 0.433 11 L N 0.447 121.502 121.223 -0.280 0.000 2.017 11 L HA -0.208 4.133 4.340 0.001 0.000 0.208 11 L C 2.497 179.285 176.870 -0.138 0.000 1.073 11 L CA 1.312 56.000 54.840 -0.253 0.000 0.745 11 L CB -0.381 41.498 42.059 -0.300 0.000 0.894 11 L HN 0.310 nan 8.230 nan 0.000 0.432 12 E N 0.327 120.462 120.200 -0.109 0.000 2.077 12 E HA -0.272 4.079 4.350 0.001 0.000 0.193 12 E C 2.215 178.780 176.600 -0.059 0.000 0.989 12 E CA 1.158 57.517 56.400 -0.068 0.000 0.800 12 E CB 0.002 29.672 29.700 -0.050 0.000 0.746 12 E HN 0.280 nan 8.360 nan 0.000 0.452 13 L N 1.403 122.589 121.223 -0.062 0.000 2.046 13 L HA -0.214 4.126 4.340 0.001 0.000 0.208 13 L C 2.478 179.319 176.870 -0.049 0.000 1.077 13 L CA 1.854 56.665 54.840 -0.048 0.000 0.747 13 L CB -0.626 41.406 42.059 -0.045 0.000 0.896 13 L HN 0.182 nan 8.230 nan 0.000 0.432 14 Q N -0.381 119.381 119.800 -0.062 0.000 2.084 14 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 14 Q C 2.153 178.125 176.000 -0.048 0.000 0.978 14 Q CA 2.197 57.967 55.803 -0.055 0.000 0.844 14 Q CB -0.193 28.504 28.738 -0.068 0.000 0.898 14 Q HN 0.722 nan 8.270 nan 0.000 0.426 15 Q N -0.176 119.594 119.800 -0.051 0.000 2.119 15 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 15 Q C 2.274 178.252 176.000 -0.037 0.000 0.972 15 Q CA 1.330 57.108 55.803 -0.042 0.000 0.847 15 Q CB 0.008 28.721 28.738 -0.042 0.000 0.903 15 Q HN 0.428 nan 8.270 nan 0.000 0.433 16 I N 0.119 120.668 120.570 -0.035 0.000 2.252 16 I HA -0.268 3.902 4.170 0.001 0.000 0.245 16 I C 2.291 178.389 176.117 -0.031 0.000 1.102 16 I CA 1.118 62.400 61.300 -0.030 0.000 1.385 16 I CB -0.164 37.821 38.000 -0.026 0.000 1.064 16 I HN 0.110 nan 8.210 nan 0.000 0.414 17 R N 0.001 120.482 120.500 -0.032 0.000 2.092 17 R HA -0.110 4.230 4.340 0.001 0.000 0.231 17 R C 2.338 178.618 176.300 -0.033 0.000 1.119 17 R CA 1.814 57.896 56.100 -0.030 0.000 0.970 17 R CB -0.523 29.760 30.300 -0.028 0.000 0.864 17 R HN 0.304 nan 8.270 nan 0.000 0.440 18 T N 1.588 116.120 114.554 -0.035 0.000 2.746 18 T HA -0.123 4.228 4.350 0.001 0.000 0.267 18 T C 1.630 176.303 174.700 -0.045 0.000 1.039 18 T CA 1.059 63.136 62.100 -0.037 0.000 1.142 18 T CB -0.189 68.657 68.868 -0.035 0.000 0.866 18 T HN 0.054 nan 8.240 nan 0.000 0.444 19 L N 1.678 122.873 121.223 -0.047 0.000 2.017 19 L HA 0.042 4.383 4.340 0.001 0.000 0.208 19 L C 2.460 179.287 176.870 -0.071 0.000 1.073 19 L CA 1.735 56.539 54.840 -0.060 0.000 0.745 19 L CB -0.760 41.267 42.059 -0.052 0.000 0.894 19 L HN 0.026 nan 8.230 nan 0.000 0.432 20 R N -0.269 120.199 120.500 -0.053 0.000 2.081 20 R HA -0.180 4.160 4.340 0.001 0.000 0.235 20 R C 2.138 178.407 176.300 -0.052 0.000 1.131 20 R CA 1.984 58.055 56.100 -0.049 0.000 0.960 20 R CB -0.315 29.967 30.300 -0.031 0.000 0.856 20 R HN 0.616 nan 8.270 nan 0.000 0.436 21 Q N -0.495 119.278 119.800 -0.045 0.000 2.167 21 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 21 Q C 2.124 178.092 176.000 -0.053 0.000 0.970 21 Q CA 1.595 57.373 55.803 -0.041 0.000 0.855 21 Q CB -0.047 28.671 28.738 -0.033 0.000 0.911 21 Q HN 0.244 nan 8.270 nan 0.000 0.438 22 S N 0.507 116.166 115.700 -0.068 0.000 2.368 22 S HA -0.073 4.397 4.470 0.001 0.000 0.224 22 S C 1.852 176.384 174.600 -0.113 0.000 1.029 22 S CA 0.776 58.927 58.200 -0.082 0.000 0.988 22 S CB -0.089 63.058 63.200 -0.088 0.000 0.838 22 S HN 0.302 nan 8.310 nan 0.000 0.462 23 L N 0.909 122.041 121.223 -0.150 0.000 2.093 23 L HA -0.039 4.302 4.340 0.001 0.000 0.208 23 L C 2.672 179.479 176.870 -0.105 0.000 1.085 23 L CA 1.352 56.062 54.840 -0.216 0.000 0.755 23 L CB -0.550 41.345 42.059 -0.273 0.000 0.904 23 L HN 0.379 nan 8.230 nan 0.000 0.435 24 E N 0.063 120.226 120.200 -0.061 0.000 2.077 24 E HA -0.251 4.100 4.350 0.001 0.000 0.193 24 E C 2.093 178.681 176.600 -0.019 0.000 0.989 24 E CA 1.054 57.439 56.400 -0.024 0.000 0.800 24 E CB -0.120 29.569 29.700 -0.017 0.000 0.746 24 E HN 0.252 nan 8.360 nan 0.000 0.452 25 L N 2.005 123.208 121.223 -0.033 0.000 2.017 25 L HA -0.206 4.134 4.340 0.001 0.000 0.208 25 L C 2.261 179.119 176.870 -0.020 0.000 1.073 25 L CA 1.923 56.747 54.840 -0.027 0.000 0.745 25 L CB -0.419 41.618 42.059 -0.036 0.000 0.894 25 L HN -0.087 nan 8.230 nan 0.000 0.432 26 K N -0.798 119.583 120.400 -0.032 0.000 2.063 26 K HA -0.262 4.058 4.320 0.001 0.000 0.208 26 K C 2.130 178.743 176.600 0.022 0.000 1.048 26 K CA 2.125 58.405 56.287 -0.011 0.000 0.928 26 K CB -0.277 32.203 32.500 -0.033 0.000 0.713 26 K HN 0.323 nan 8.250 nan 0.000 0.442 27 M N 1.430 121.046 119.600 0.027 0.000 2.065 27 M HA -0.149 4.331 4.480 0.001 0.000 0.259 27 M C 1.767 178.092 176.300 0.042 0.000 1.069 27 M CA 1.825 57.155 55.300 0.051 0.000 1.110 27 M CB -0.129 32.504 32.600 0.055 0.000 1.328 27 M HN -0.043 nan 8.290 nan 0.000 0.405 28 K N 0.248 120.669 120.400 0.035 0.000 2.097 28 K HA -0.084 4.236 4.320 0.001 0.000 0.205 28 K C 1.889 178.531 176.600 0.070 0.000 1.050 28 K CA 1.538 57.855 56.287 0.050 0.000 0.938 28 K CB -0.409 32.113 32.500 0.037 0.000 0.718 28 K HN 0.546 nan 8.250 nan 0.000 0.442 29 E N 0.140 120.363 120.200 0.039 0.000 2.072 29 E HA -0.105 4.245 4.350 0.001 0.000 0.191 29 E C 1.902 178.550 176.600 0.079 0.000 0.985 29 E CA 0.842 57.263 56.400 0.034 0.000 0.801 29 E CB -0.124 29.573 29.700 -0.005 0.000 0.750 29 E HN 0.166 nan 8.360 nan 0.000 0.452 30 L N 0.797 122.056 121.223 0.060 0.000 2.093 30 L HA -0.184 4.157 4.340 0.001 0.000 0.208 30 L C 2.283 179.194 176.870 0.068 0.000 1.085 30 L CA 1.038 55.912 54.840 0.056 0.000 0.755 30 L CB -0.221 41.846 42.059 0.013 0.000 0.904 30 L HN 0.074 nan 8.230 nan 0.000 0.435 31 E N -0.699 119.544 120.200 0.072 0.000 2.077 31 E HA -0.249 4.101 4.350 0.001 0.000 0.193 31 E C 1.944 178.601 176.600 0.095 0.000 0.989 31 E CA 1.236 57.675 56.400 0.064 0.000 0.800 31 E CB -0.225 29.508 29.700 0.055 0.000 0.746 31 E HN 0.406 nan 8.360 nan 0.000 0.452 32 Y N 0.304 120.606 120.300 0.004 0.000 2.181 32 Y HA -0.227 4.323 4.550 0.001 0.000 0.288 32 Y C 2.131 178.036 175.900 0.008 0.000 1.146 32 Y CA 1.438 59.541 58.100 0.006 0.000 1.164 32 Y CB -0.206 38.258 38.460 0.005 0.000 0.982 32 Y HN 0.079 nan 8.280 nan 0.000 0.515 33 A N 0.032 123.009 122.820 0.263 0.000 1.902 33 A HA -0.261 4.060 4.320 0.001 0.000 0.217 33 A C 2.131 179.761 177.584 0.077 0.000 1.181 33 A CA 1.924 54.063 52.037 0.170 0.000 0.623 33 A CB -0.861 18.215 19.000 0.127 0.000 0.818 33 A HN 0.641 nan 8.150 nan 0.000 0.443 34 E N -0.663 119.567 120.200 0.051 0.000 2.110 34 E HA -0.130 4.221 4.350 0.001 0.000 0.193 34 E C 2.055 178.647 176.600 -0.015 0.000 0.988 34 E CA 0.951 57.361 56.400 0.017 0.000 0.804 34 E CB -0.380 29.326 29.700 0.010 0.000 0.745 34 E HN 0.555 nan 8.360 nan 0.000 0.458 35 G N 1.070 109.839 108.800 -0.051 0.000 2.418 35 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 35 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 35 G C 1.567 176.409 174.900 -0.097 0.000 1.158 35 G CA 0.800 45.837 45.100 -0.105 0.000 0.771 35 G HN 0.227 nan 8.290 nan 0.000 0.545 36 I N 0.378 120.897 120.570 -0.085 0.000 2.252 36 I HA -0.089 4.082 4.170 0.001 0.000 0.245 36 I C 2.630 178.741 176.117 -0.009 0.000 1.102 36 I CA 0.756 62.032 61.300 -0.040 0.000 1.385 36 I CB -0.167 37.847 38.000 0.023 0.000 1.064 36 I HN 0.135 nan 8.210 nan 0.000 0.414 37 I N 0.626 121.199 120.570 0.005 0.000 2.361 37 I HA -0.248 3.922 4.170 0.001 0.000 0.251 37 I C 2.212 178.328 176.117 -0.002 0.000 1.133 37 I CA 1.809 63.114 61.300 0.009 0.000 1.413 37 I CB -0.383 37.628 38.000 0.019 0.000 1.073 37 I HN 0.369 nan 8.210 nan 0.000 0.424 38 T N -2.588 111.960 114.554 -0.011 0.000 3.163 38 T HA 0.159 4.510 4.350 0.001 0.000 0.252 38 T C 0.764 175.451 174.700 -0.020 0.000 1.056 38 T CA -0.121 61.971 62.100 -0.014 0.000 0.947 38 T CB -0.412 68.447 68.868 -0.015 0.000 1.016 38 T HN 0.280 nan 8.240 nan 0.000 0.554 39 S N 1.181 116.866 115.700 -0.024 0.000 2.624 39 S HA 0.466 4.936 4.470 0.001 0.000 0.263 39 S C 0.360 174.949 174.600 -0.018 0.000 1.287 39 S CA -0.925 57.258 58.200 -0.028 0.000 0.990 39 S CB 0.026 63.203 63.200 -0.038 0.000 0.950 39 S HN 0.434 nan 8.310 nan 0.000 0.561 40 L N 2.355 123.567 121.223 -0.018 0.000 2.884 40 L HA -0.154 4.187 4.340 0.001 0.000 0.294 40 L C 1.140 178.005 176.870 -0.007 0.000 1.164 40 L CA 0.691 55.524 54.840 -0.012 0.000 0.918 40 L CB -0.526 41.527 42.059 -0.011 0.000 1.281 40 L HN 1.110 nan 8.230 nan 0.000 0.478 41 K N 2.964 123.361 120.400 -0.006 0.000 2.004 41 K HA -0.366 3.955 4.320 0.001 0.000 0.116 41 K C 0.242 176.841 176.600 -0.002 0.000 1.340 41 K CA 1.665 57.950 56.287 -0.003 0.000 0.509 41 K CB -1.168 31.331 32.500 -0.002 0.000 0.538 41 K HN 0.891 nan 8.250 nan 0.000 0.955 42 S N 0.457 116.158 115.700 0.001 0.000 3.574 42 S HA -0.203 4.268 4.470 0.001 0.000 0.855 42 S C -0.648 173.954 174.600 0.003 0.000 1.158 42 S CA 1.681 59.883 58.200 0.004 0.000 1.026 42 S CB -0.700 62.504 63.200 0.007 0.000 1.064 42 S HN 0.559 nan 8.310 nan 0.000 0.286 43 E N 4.167 124.370 120.200 0.004 0.000 2.490 43 E HA 0.369 4.720 4.350 0.001 0.000 0.232 43 E C -0.016 176.587 176.600 0.004 0.000 1.091 43 E CA -0.819 55.582 56.400 0.001 0.000 1.050 43 E CB 0.325 30.025 29.700 -0.000 0.000 1.342 43 E HN 0.532 nan 8.360 nan 0.000 0.454 44 R N 1.829 122.334 120.500 0.008 0.000 2.570 44 R HA 0.168 4.508 4.340 0.001 0.000 0.277 44 R C 0.199 176.503 176.300 0.006 0.000 1.039 44 R CA -0.185 55.925 56.100 0.016 0.000 1.065 44 R CB 0.614 30.929 30.300 0.025 0.000 0.964 44 R HN 0.319 nan 8.270 nan 0.000 0.428 45 R N 2.669 123.178 120.500 0.015 0.000 2.543 45 R HA 0.266 4.606 4.340 0.001 0.000 0.277 45 R C -0.013 176.275 176.300 -0.021 0.000 1.074 45 R CA 0.096 56.182 56.100 -0.022 0.000 1.076 45 R CB 0.465 30.785 30.300 0.034 0.000 0.993 45 R HN 0.471 nan 8.270 nan 0.000 0.459 46 I N 2.251 122.735 120.570 -0.144 0.000 2.582 46 I HA 0.341 4.512 4.170 0.001 0.000 0.292 46 I C -0.984 174.966 176.117 -0.279 0.000 1.066 46 I CA -0.887 60.359 61.300 -0.091 0.000 1.053 46 I CB 1.603 39.572 38.000 -0.051 0.000 1.241 46 I HN 0.439 nan 8.210 nan 0.000 0.421 47 Y N 3.509 123.810 120.300 0.002 0.000 2.536 47 Y HA 0.632 5.183 4.550 0.001 0.000 0.347 47 Y C -0.164 175.703 175.900 -0.056 0.000 1.000 47 Y CA -0.786 57.309 58.100 -0.007 0.000 1.051 47 Y CB 2.182 40.640 38.460 -0.003 0.000 1.259 47 Y HN 0.434 nan 8.280 nan 0.000 0.468 48 R N 1.532 122.057 120.500 0.042 0.000 2.562 48 R HA 0.849 5.190 4.340 0.001 0.000 0.298 48 R C -1.335 174.754 176.300 -0.352 0.000 0.961 48 R CA -0.749 55.216 56.100 -0.225 0.000 0.881 48 R CB 1.190 31.264 30.300 -0.377 0.000 1.159 48 R HN 0.814 nan 8.270 nan 0.000 0.450 49 A N 4.315 126.877 122.820 -0.430 0.000 2.301 49 A HA 0.549 4.869 4.320 0.001 0.000 0.298 49 A C -1.279 175.970 177.584 -0.559 0.000 1.185 49 A CA -0.320 51.524 52.037 -0.323 0.000 0.830 49 A CB 0.169 19.073 19.000 -0.159 0.000 1.112 49 A HN 0.610 nan 8.150 nan 0.000 0.508 50 F N 2.636 122.589 119.950 0.005 0.000 2.577 50 F HA 0.474 5.001 4.527 0.001 0.000 0.344 50 F C 1.051 176.855 175.800 0.006 0.000 1.145 50 F CA 0.517 58.519 58.000 0.002 0.000 0.996 50 F CB 1.430 40.428 39.000 -0.003 0.000 1.248 50 F HN 0.910 nan 8.300 nan 0.000 0.447 51 S N 2.321 118.102 115.700 0.135 0.000 4.110 51 S HA -0.344 4.126 4.470 0.001 0.000 0.573 51 S C 1.191 175.829 174.600 0.063 0.000 1.936 51 S CA 2.144 60.395 58.200 0.084 0.000 4.227 51 S CB -1.058 62.194 63.200 0.085 0.000 0.327 51 S HN 0.902 nan 8.310 nan 0.000 0.532 52 D N 2.637 123.073 120.400 0.059 0.000 2.336 52 D HA 0.313 4.953 4.640 0.001 0.000 0.228 52 D C 0.532 176.861 176.300 0.049 0.000 1.120 52 D CA 0.104 54.128 54.000 0.040 0.000 0.839 52 D CB -0.632 40.184 40.800 0.026 0.000 0.932 52 D HN 0.474 nan 8.370 nan 0.000 0.509 53 L N -0.104 121.173 121.223 0.090 0.000 2.330 53 L HA 0.512 4.853 4.340 0.001 0.000 0.271 53 L C -0.261 176.689 176.870 0.132 0.000 1.013 53 L CA -1.097 53.808 54.840 0.108 0.000 0.816 53 L CB 2.310 44.455 42.059 0.143 0.000 1.287 53 L HN -0.148 nan 8.230 nan 0.000 0.435 54 L N 2.582 123.874 121.223 0.114 0.000 2.356 54 L HA 0.617 4.958 4.340 0.001 0.000 0.277 54 L C -1.001 176.035 176.870 0.277 0.000 0.996 54 L CA -0.677 54.246 54.840 0.137 0.000 0.822 54 L CB 2.229 44.279 42.059 -0.016 0.000 1.256 54 L HN 0.256 nan 8.230 nan 0.000 0.413 55 V N 2.422 122.560 119.914 0.374 0.000 2.540 55 V HA 0.261 4.382 4.120 0.001 0.000 0.302 55 V C -0.030 176.213 176.094 0.247 0.000 1.035 55 V CA -0.799 61.706 62.300 0.342 0.000 0.873 55 V CB 2.009 34.022 31.823 0.317 0.000 0.992 55 V HN 0.717 nan 8.190 nan 0.000 0.428 56 E N 4.299 124.540 120.200 0.069 0.000 2.384 56 E HA 0.392 4.742 4.350 0.001 0.000 0.266 56 E C -0.646 175.856 176.600 -0.163 0.000 1.012 56 E CA -0.112 56.065 56.400 -0.372 0.000 0.901 56 E CB 0.697 30.176 29.700 -0.368 0.000 0.967 56 E HN 0.670 nan 8.360 nan 0.000 0.435 57 I N 0.206 120.659 120.570 -0.194 0.000 3.042 57 I HA 0.530 4.700 4.170 0.001 0.000 0.310 57 I C -0.055 176.008 176.117 -0.090 0.000 1.117 57 I CA -1.019 60.232 61.300 -0.082 0.000 1.003 57 I CB 2.057 40.044 38.000 -0.021 0.000 1.228 57 I HN 0.453 nan 8.210 nan 0.000 0.443 58 T N -0.912 113.615 114.554 -0.045 0.000 2.881 58 T HA 0.299 4.649 4.350 0.001 0.000 0.278 58 T C 0.806 175.495 174.700 -0.019 0.000 0.982 58 T CA -0.509 61.569 62.100 -0.037 0.000 0.989 58 T CB 1.753 70.608 68.868 -0.021 0.000 1.058 58 T HN 0.913 nan 8.240 nan 0.000 0.529 59 K N 0.163 120.554 120.400 -0.016 0.000 2.063 59 K HA -0.227 4.093 4.320 0.001 0.000 0.208 59 K C 1.776 178.381 176.600 0.008 0.000 1.048 59 K CA 2.188 58.474 56.287 -0.003 0.000 0.928 59 K CB -0.492 32.006 32.500 -0.004 0.000 0.713 59 K HN 0.792 nan 8.250 nan 0.000 0.442 60 D N 0.325 120.729 120.400 0.006 0.000 2.117 60 D HA -0.154 4.486 4.640 0.001 0.000 0.197 60 D C 1.502 177.817 176.300 0.024 0.000 0.987 60 D CA 1.464 55.471 54.000 0.012 0.000 0.829 60 D CB 0.148 40.952 40.800 0.007 0.000 0.961 60 D HN 0.336 nan 8.370 nan 0.000 0.460 61 E N -0.253 119.962 120.200 0.024 0.000 2.110 61 E HA -0.132 4.218 4.350 0.001 0.000 0.193 61 E C 2.102 178.744 176.600 0.071 0.000 0.988 61 E CA 0.913 57.339 56.400 0.042 0.000 0.804 61 E CB -0.133 29.585 29.700 0.031 0.000 0.745 61 E HN 0.378 nan 8.360 nan 0.000 0.458 62 A N 0.996 123.850 122.820 0.057 0.000 1.898 62 A HA -0.142 4.179 4.320 0.001 0.000 0.216 62 A C 2.149 179.790 177.584 0.096 0.000 1.181 62 A CA 0.943 53.033 52.037 0.088 0.000 0.620 62 A CB -0.462 18.571 19.000 0.055 0.000 0.819 62 A HN 0.126 nan 8.150 nan 0.000 0.442 63 I N -0.637 119.966 120.570 0.055 0.000 2.252 63 I HA -0.242 3.928 4.170 0.001 0.000 0.245 63 I C 2.557 178.695 176.117 0.035 0.000 1.102 63 I CA 1.698 63.019 61.300 0.035 0.000 1.385 63 I CB -0.298 37.713 38.000 0.019 0.000 1.064 63 I HN 0.521 nan 8.210 nan 0.000 0.414 64 E N 0.462 120.691 120.200 0.049 0.000 2.085 64 E HA -0.341 4.009 4.350 0.001 0.000 0.194 64 E C 2.186 178.827 176.600 0.067 0.000 0.994 64 E CA 1.698 58.126 56.400 0.046 0.000 0.801 64 E CB -0.078 29.654 29.700 0.052 0.000 0.743 64 E HN 0.530 nan 8.360 nan 0.000 0.453 65 H N 0.409 119.485 119.070 0.010 0.000 2.321 65 H HA -0.074 4.483 4.556 0.001 0.000 0.300 65 H C 1.970 177.299 175.328 0.003 0.000 1.087 65 H CA 2.080 58.134 56.048 0.011 0.000 1.319 65 H CB -0.270 29.503 29.762 0.018 0.000 1.379 65 H HN 0.183 nan 8.280 nan 0.000 0.501 66 I N 0.423 120.912 120.570 -0.136 0.000 2.226 66 I HA -0.213 3.957 4.170 0.001 0.000 0.245 66 I C 2.209 178.243 176.117 -0.138 0.000 1.100 66 I CA 1.435 62.627 61.300 -0.180 0.000 1.374 66 I CB -0.177 37.795 38.000 -0.047 0.000 1.057 66 I HN 0.328 nan 8.210 nan 0.000 0.413 67 E N 0.655 120.808 120.200 -0.078 0.000 2.152 67 E HA -0.141 4.209 4.350 0.001 0.000 0.192 67 E C 2.279 178.829 176.600 -0.083 0.000 0.983 67 E CA 0.874 57.236 56.400 -0.062 0.000 0.818 67 E CB -0.207 29.474 29.700 -0.032 0.000 0.758 67 E HN 0.498 nan 8.360 nan 0.000 0.467 68 R N 0.508 120.954 120.500 -0.091 0.000 2.092 68 R HA -0.004 4.336 4.340 0.001 0.000 0.231 68 R C 2.542 178.735 176.300 -0.179 0.000 1.119 68 R CA 1.199 57.239 56.100 -0.100 0.000 0.970 68 R CB -0.150 30.119 30.300 -0.051 0.000 0.864 68 R HN 0.012 nan 8.270 nan 0.000 0.440 69 S N 0.692 116.249 115.700 -0.239 0.000 2.356 69 S HA -0.114 4.357 4.470 0.001 0.000 0.223 69 S C 1.827 176.277 174.600 -0.250 0.000 1.032 69 S CA 1.136 59.153 58.200 -0.304 0.000 1.005 69 S CB -0.159 62.874 63.200 -0.278 0.000 0.867 69 S HN 0.317 nan 8.310 nan 0.000 0.449 70 R N 0.514 120.936 120.500 -0.131 0.000 2.105 70 R HA -0.059 4.281 4.340 0.001 0.000 0.239 70 R C 2.311 178.564 176.300 -0.077 0.000 1.135 70 R CA 1.138 57.201 56.100 -0.061 0.000 0.967 70 R CB -0.571 29.706 30.300 -0.037 0.000 0.861 70 R HN 0.290 nan 8.270 nan 0.000 0.442 71 L N 0.589 121.748 121.223 -0.106 0.000 2.131 71 L HA -0.132 4.209 4.340 0.001 0.000 0.210 71 L C 1.868 178.669 176.870 -0.116 0.000 1.092 71 L CA 1.571 56.358 54.840 -0.088 0.000 0.759 71 L CB -0.120 41.891 42.059 -0.081 0.000 0.903 71 L HN -0.095 nan 8.230 nan 0.000 0.435 72 V N -1.177 118.598 119.914 -0.232 0.000 2.273 72 V HA -0.252 3.869 4.120 0.001 0.000 0.242 72 V C 2.197 178.187 176.094 -0.174 0.000 1.035 72 V CA 1.938 64.056 62.300 -0.304 0.000 1.013 72 V CB -0.840 30.587 31.823 -0.659 0.000 0.652 72 V HN 0.428 nan 8.190 nan 0.000 0.452 73 Y N -0.127 120.163 120.300 -0.017 0.000 2.373 73 Y HA -0.083 4.467 4.550 0.001 0.000 0.293 73 Y C 2.617 178.509 175.900 -0.013 0.000 1.129 73 Y CA 0.447 58.538 58.100 -0.015 0.000 1.226 73 Y CB -0.048 38.401 38.460 -0.019 0.000 1.000 73 Y HN 0.115 nan 8.280 nan 0.000 0.549 74 K N 0.782 121.246 120.400 0.108 0.000 2.097 74 K HA -0.121 4.200 4.320 0.001 0.000 0.206 74 K C 1.937 178.568 176.600 0.051 0.000 1.049 74 K CA 1.126 57.452 56.287 0.065 0.000 0.933 74 K CB -0.299 32.219 32.500 0.031 0.000 0.717 74 K HN 0.414 nan 8.250 nan 0.000 0.442 75 R N 0.731 121.256 120.500 0.041 0.000 2.075 75 R HA -0.108 4.233 4.340 0.001 0.000 0.232 75 R C 2.378 178.705 176.300 0.046 0.000 1.126 75 R CA 1.319 57.438 56.100 0.031 0.000 0.963 75 R CB -0.185 30.124 30.300 0.015 0.000 0.858 75 R HN 0.354 nan 8.270 nan 0.000 0.435 76 E N 1.197 121.444 120.200 0.078 0.000 2.051 76 E HA -0.192 4.158 4.350 0.001 0.000 0.192 76 E C 1.931 178.568 176.600 0.060 0.000 0.991 76 E CA 1.119 57.571 56.400 0.087 0.000 0.799 76 E CB -0.045 29.755 29.700 0.166 0.000 0.748 76 E HN 0.256 nan 8.360 nan 0.000 0.449 77 I N 1.348 121.957 120.570 0.066 0.000 2.248 77 I HA -0.270 3.900 4.170 0.001 0.000 0.248 77 I C 2.291 178.420 176.117 0.021 0.000 1.107 77 I CA 1.114 62.433 61.300 0.032 0.000 1.373 77 I CB -0.169 37.850 38.000 0.032 0.000 1.055 77 I HN 0.142 nan 8.210 nan 0.000 0.418 78 E N 0.949 121.163 120.200 0.025 0.000 2.150 78 E HA -0.228 4.122 4.350 0.001 0.000 0.193 78 E C 2.040 178.648 176.600 0.013 0.000 0.985 78 E CA 1.187 57.597 56.400 0.016 0.000 0.814 78 E CB -0.206 29.503 29.700 0.015 0.000 0.752 78 E HN 0.632 nan 8.360 nan 0.000 0.466 79 K N 0.786 121.196 120.400 0.017 0.000 2.103 79 K HA -0.036 4.285 4.320 0.001 0.000 0.204 79 K C 2.226 178.831 176.600 0.008 0.000 1.052 79 K CA 0.861 57.156 56.287 0.013 0.000 0.945 79 K CB -0.389 32.122 32.500 0.018 0.000 0.722 79 K HN 0.028 nan 8.250 nan 0.000 0.443 80 L N 1.165 122.393 121.223 0.008 0.000 2.056 80 L HA -0.091 4.249 4.340 0.001 0.000 0.207 80 L C 2.493 179.361 176.870 -0.003 0.000 1.078 80 L CA 1.406 56.245 54.840 -0.001 0.000 0.749 80 L CB -0.353 41.702 42.059 -0.006 0.000 0.901 80 L HN 0.222 nan 8.230 nan 0.000 0.433 81 K N 0.113 120.512 120.400 -0.001 0.000 2.147 81 K HA -0.220 4.100 4.320 0.001 0.000 0.205 81 K C 2.126 178.725 176.600 -0.002 0.000 1.049 81 K CA 1.090 57.376 56.287 -0.002 0.000 0.936 81 K CB -0.089 32.411 32.500 0.000 0.000 0.722 81 K HN 0.231 nan 8.250 nan 0.000 0.446 82 K N 1.571 121.971 120.400 0.000 0.000 2.025 82 K HA -0.145 4.176 4.320 0.001 0.000 0.207 82 K C 2.028 178.627 176.600 -0.002 0.000 1.049 82 K CA 1.217 57.504 56.287 0.000 0.000 0.933 82 K CB 0.061 32.563 32.500 0.002 0.000 0.714 82 K HN 0.034 nan 8.250 nan 0.000 0.438 83 R N 0.632 121.131 120.500 -0.003 0.000 2.096 83 R HA -0.112 4.228 4.340 0.001 0.000 0.235 83 R C 2.281 178.577 176.300 -0.008 0.000 1.127 83 R CA 1.735 57.831 56.100 -0.005 0.000 0.968 83 R CB -0.168 30.128 30.300 -0.006 0.000 0.861 83 R HN 0.396 nan 8.270 nan 0.000 0.440 84 E N 0.724 120.919 120.200 -0.009 0.000 2.077 84 E HA -0.226 4.125 4.350 0.001 0.000 0.193 84 E C 1.971 178.566 176.600 -0.009 0.000 0.989 84 E CA 1.133 57.526 56.400 -0.012 0.000 0.800 84 E CB -0.025 29.667 29.700 -0.012 0.000 0.746 84 E HN 0.238 nan 8.360 nan 0.000 0.452 85 K N 1.305 121.702 120.400 -0.006 0.000 2.057 85 K HA -0.211 4.109 4.320 0.001 0.000 0.207 85 K C 1.819 178.417 176.600 -0.004 0.000 1.049 85 K CA 1.479 57.763 56.287 -0.005 0.000 0.931 85 K CB 0.075 32.574 32.500 -0.003 0.000 0.714 85 K HN 0.059 nan 8.250 nan 0.000 0.440 86 E N 0.551 120.748 120.200 -0.004 0.000 2.058 86 E HA -0.188 4.162 4.350 0.001 0.000 0.194 86 E C 2.056 178.653 176.600 -0.005 0.000 0.997 86 E CA 1.659 58.057 56.400 -0.004 0.000 0.801 86 E CB -0.108 29.589 29.700 -0.004 0.000 0.746 86 E HN 0.370 nan 8.360 nan 0.000 0.450 87 I N 0.430 120.995 120.570 -0.008 0.000 2.252 87 I HA -0.261 3.910 4.170 0.001 0.000 0.245 87 I C 2.438 178.550 176.117 -0.009 0.000 1.102 87 I CA 0.934 62.228 61.300 -0.010 0.000 1.385 87 I CB -0.167 37.823 38.000 -0.017 0.000 1.064 87 I HN 0.151 nan 8.210 nan 0.000 0.414 88 M N 0.116 119.710 119.600 -0.008 0.000 2.117 88 M HA -0.223 4.257 4.480 0.001 0.000 0.262 88 M C 2.119 178.417 176.300 -0.003 0.000 1.065 88 M CA 1.860 57.156 55.300 -0.006 0.000 1.114 88 M CB -0.400 32.196 32.600 -0.006 0.000 1.361 88 M HN 0.177 nan 8.290 nan 0.000 0.408 89 E N -0.190 120.008 120.200 -0.003 0.000 2.106 89 E HA -0.229 4.121 4.350 0.001 0.000 0.192 89 E C 1.873 178.473 176.600 0.000 0.000 0.984 89 E CA 1.117 57.516 56.400 -0.001 0.000 0.806 89 E CB -0.048 29.651 29.700 -0.001 0.000 0.750 89 E HN 0.363 nan 8.360 nan 0.000 0.458 90 E N 1.242 121.442 120.200 -0.001 0.000 2.072 90 E HA -0.120 4.230 4.350 0.001 0.000 0.190 90 E C 1.911 178.512 176.600 0.003 0.000 0.982 90 E CA 0.867 57.267 56.400 0.001 0.000 0.803 90 E CB -0.216 29.484 29.700 0.000 0.000 0.755 90 E HN 0.191 nan 8.360 nan 0.000 0.453 91 L N 0.772 121.996 121.223 0.001 0.000 2.131 91 L HA -0.175 4.165 4.340 0.001 0.000 0.210 91 L C 2.543 179.416 176.870 0.005 0.000 1.092 91 L CA 1.413 56.255 54.840 0.004 0.000 0.759 91 L CB -0.614 41.445 42.059 0.001 0.000 0.903 91 L HN 0.244 nan 8.230 nan 0.000 0.435 92 S N -0.439 115.263 115.700 0.003 0.000 2.399 92 S HA -0.200 4.271 4.470 0.001 0.000 0.231 92 S C 1.912 176.515 174.600 0.005 0.000 1.022 92 S CA 0.858 59.060 58.200 0.004 0.000 0.983 92 S CB -0.248 62.953 63.200 0.002 0.000 0.803 92 S HN 0.393 nan 8.310 nan 0.000 0.480 93 K N 0.748 121.151 120.400 0.005 0.000 2.097 93 K HA 0.143 4.464 4.320 0.001 0.000 0.205 93 K C 0.859 177.464 176.600 0.007 0.000 1.050 93 K CA 0.613 56.903 56.287 0.005 0.000 0.938 93 K CB -0.412 32.091 32.500 0.005 0.000 0.718 93 K HN 0.418 nan 8.250 nan 0.000 0.442 94 L N 0.000 121.228 121.223 0.009 0.000 2.949 94 L HA 0.000 4.340 4.340 0.001 0.000 0.249 94 L CA 0.000 54.847 54.840 0.011 0.000 0.813 94 L CB 0.000 42.068 42.059 0.015 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502