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 2g42_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXNIDEIERK IDEAIEKEDY ETLLSLLNKR KELXEGLPKD KLSEILEKDR DATA SEQUENCE KRLEIIEKRK TALFQEINVI REARSSLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 0 G C 0.000 174.900 174.900 0.000 0.000 0.000 0 G CA 0.000 45.100 45.100 0.000 0.000 0.000 3 I N 0.409 120.980 120.570 0.002 0.000 2.194 3 I HA -0.193 3.978 4.170 0.002 0.000 0.246 3 I C 0.960 177.079 176.117 0.003 0.000 1.093 3 I CA 1.878 63.180 61.300 0.003 0.000 1.355 3 I CB -0.458 37.544 38.000 0.003 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 D N 0.145 120.546 120.400 0.002 0.000 2.178 4 D HA -0.168 4.473 4.640 0.002 0.000 0.202 4 D C 2.105 178.406 176.300 0.002 0.000 0.974 4 D CA 1.121 55.122 54.000 0.002 0.000 0.841 4 D CB -0.074 40.727 40.800 0.002 0.000 0.953 4 D HN 0.553 nan 8.370 nan 0.000 0.478 5 E N 0.063 120.264 120.200 0.001 0.000 2.112 5 E HA -0.008 4.343 4.350 0.002 0.000 0.190 5 E C 2.297 178.898 176.600 0.001 0.000 0.979 5 E CA 0.258 56.658 56.400 0.000 0.000 0.814 5 E CB 0.181 29.881 29.700 -0.000 0.000 0.762 5 E HN 0.261 nan 8.360 nan 0.000 0.460 6 I N 1.285 121.856 120.570 0.002 0.000 2.315 6 I HA -0.207 3.965 4.170 0.002 0.000 0.248 6 I C 2.232 178.351 176.117 0.004 0.000 1.117 6 I CA 0.800 62.101 61.300 0.003 0.000 1.404 6 I CB -0.232 37.770 38.000 0.004 0.000 1.071 6 I HN 0.075 nan 8.210 nan 0.000 0.419 7 E N 0.860 121.062 120.200 0.004 0.000 2.085 7 E HA -0.265 4.086 4.350 0.002 0.000 0.194 7 E C 2.216 178.819 176.600 0.005 0.000 0.994 7 E CA 1.247 57.651 56.400 0.006 0.000 0.801 7 E CB -0.275 29.429 29.700 0.005 0.000 0.743 7 E HN 0.432 nan 8.360 nan 0.000 0.453 8 R N 1.051 121.553 120.500 0.003 0.000 2.092 8 R HA -0.076 4.265 4.340 0.002 0.000 0.231 8 R C 2.167 178.467 176.300 -0.001 0.000 1.119 8 R CA 1.204 57.304 56.100 0.001 0.000 0.970 8 R CB 0.135 30.435 30.300 -0.000 0.000 0.864 8 R HN 0.017 nan 8.270 nan 0.000 0.440 9 K N 0.048 120.447 120.400 -0.001 0.000 2.148 9 K HA -0.099 4.222 4.320 0.002 0.000 0.204 9 K C 2.029 178.628 176.600 -0.002 0.000 1.050 9 K CA 1.147 57.432 56.287 -0.004 0.000 0.942 9 K CB -0.068 32.430 32.500 -0.004 0.000 0.724 9 K HN 0.257 nan 8.250 nan 0.000 0.446 10 I N 1.792 122.365 120.570 0.004 0.000 2.179 10 I HA -0.269 3.902 4.170 0.002 0.000 0.242 10 I C 1.810 177.934 176.117 0.013 0.000 1.088 10 I CA 1.292 62.599 61.300 0.011 0.000 1.357 10 I CB -0.199 37.811 38.000 0.016 0.000 1.051 10 I HN 0.124 nan 8.210 nan 0.000 0.409 11 D N 0.899 121.305 120.400 0.009 0.000 2.178 11 D HA -0.163 4.478 4.640 0.002 0.000 0.202 11 D C 2.305 178.605 176.300 0.000 0.000 0.974 11 D CA 1.584 55.590 54.000 0.010 0.000 0.841 11 D CB -0.124 40.681 40.800 0.008 0.000 0.953 11 D HN 0.484 nan 8.370 nan 0.000 0.478 12 E N 1.293 121.489 120.200 -0.007 0.000 2.077 12 E HA -0.068 4.283 4.350 0.002 0.000 0.193 12 E C 2.128 178.708 176.600 -0.033 0.000 0.989 12 E CA 1.493 57.882 56.400 -0.018 0.000 0.800 12 E CB -0.841 28.848 29.700 -0.017 0.000 0.746 12 E HN 0.306 nan 8.360 nan 0.000 0.452 13 A N 0.530 123.331 122.820 -0.033 0.000 1.883 13 A HA -0.024 4.297 4.320 0.002 0.000 0.217 13 A C 2.524 180.056 177.584 -0.088 0.000 1.186 13 A CA 1.606 53.606 52.037 -0.061 0.000 0.624 13 A CB -0.458 18.520 19.000 -0.035 0.000 0.822 13 A HN 0.513 nan 8.150 nan 0.000 0.444 14 I N -0.679 119.878 120.570 -0.021 0.000 2.208 14 I HA -0.275 3.896 4.170 0.002 0.000 0.245 14 I C 2.621 178.729 176.117 -0.014 0.000 1.097 14 I CA 1.851 63.165 61.300 0.025 0.000 1.363 14 I CB -0.311 37.733 38.000 0.074 0.000 1.051 14 I HN 0.523 nan 8.210 nan 0.000 0.413 15 E N 0.912 121.099 120.200 -0.021 0.000 2.110 15 E HA -0.204 4.147 4.350 0.002 0.000 0.193 15 E C 1.947 178.515 176.600 -0.054 0.000 0.988 15 E CA 1.162 57.549 56.400 -0.022 0.000 0.804 15 E CB 0.217 29.907 29.700 -0.016 0.000 0.745 15 E HN 0.234 nan 8.360 nan 0.000 0.458 16 K N 0.384 120.730 120.400 -0.090 0.000 2.487 16 K HA 0.018 4.340 4.320 0.002 0.000 0.192 16 K C 0.003 176.481 176.600 -0.205 0.000 1.027 16 K CA 0.667 56.885 56.287 -0.116 0.000 1.054 16 K CB -0.378 32.060 32.500 -0.103 0.000 0.824 16 K HN 0.394 nan 8.250 nan 0.000 0.510 17 E N 0.306 120.323 120.200 -0.305 0.000 2.586 17 E HA -0.196 4.155 4.350 0.002 0.000 0.259 17 E C -0.502 175.508 176.600 -0.984 0.000 1.107 17 E CA 0.715 56.726 56.400 -0.648 0.000 0.754 17 E CB -1.282 28.265 29.700 -0.255 0.000 1.335 17 E HN 0.357 nan 8.360 nan 0.000 0.411 18 D N -0.306 119.676 120.400 -0.696 0.000 2.499 18 D HA 0.146 4.787 4.640 0.002 0.000 0.225 18 D C 0.139 176.222 176.300 -0.362 0.000 1.124 18 D CA -0.338 53.399 54.000 -0.438 0.000 0.938 18 D CB 0.071 40.743 40.800 -0.213 0.000 1.014 18 D HN 0.090 nan 8.370 nan 0.000 0.517 19 Y N 1.091 121.382 120.300 -0.013 0.000 2.448 19 Y HA 0.053 4.603 4.550 0.001 0.000 0.289 19 Y C 2.145 178.039 175.900 -0.010 0.000 1.114 19 Y CA 0.195 58.287 58.100 -0.013 0.000 1.235 19 Y CB 0.100 38.550 38.460 -0.017 0.000 1.045 19 Y HN 0.319 nan 8.280 nan 0.000 0.554 20 E N -0.183 120.075 120.200 0.097 0.000 2.077 20 E HA -0.135 4.216 4.350 0.002 0.000 0.193 20 E C 2.022 178.639 176.600 0.029 0.000 0.989 20 E CA 1.748 58.180 56.400 0.054 0.000 0.800 20 E CB -0.553 29.164 29.700 0.029 0.000 0.746 20 E HN 0.388 nan 8.360 nan 0.000 0.452 21 T N 2.226 116.782 114.554 0.004 0.000 2.777 21 T HA -0.131 4.220 4.350 0.002 0.000 0.266 21 T C 1.932 176.638 174.700 0.010 0.000 1.040 21 T CA 0.853 62.951 62.100 -0.004 0.000 1.141 21 T CB -0.304 68.548 68.868 -0.027 0.000 0.868 21 T HN 0.027 nan 8.240 nan 0.000 0.444 22 L N 1.207 122.444 121.223 0.023 0.000 2.012 22 L HA -0.030 4.311 4.340 0.002 0.000 0.210 22 L C 2.178 179.078 176.870 0.050 0.000 1.073 22 L CA 1.594 56.464 54.840 0.049 0.000 0.748 22 L CB -0.903 41.220 42.059 0.106 0.000 0.891 22 L HN 0.251 nan 8.230 nan 0.000 0.431 23 L N -1.004 120.254 121.223 0.058 0.000 1.990 23 L HA -0.300 4.041 4.340 0.002 0.000 0.213 23 L C 2.470 179.356 176.870 0.027 0.000 1.072 23 L CA 1.907 56.772 54.840 0.042 0.000 0.755 23 L CB -0.606 41.478 42.059 0.042 0.000 0.889 23 L HN 0.350 nan 8.230 nan 0.000 0.432 24 S N -0.262 115.451 115.700 0.022 0.000 2.383 24 S HA -0.113 4.358 4.470 0.002 0.000 0.227 24 S C 1.908 176.515 174.600 0.012 0.000 1.026 24 S CA 0.985 59.193 58.200 0.014 0.000 0.981 24 S CB -0.243 62.962 63.200 0.010 0.000 0.818 24 S HN 0.282 nan 8.310 nan 0.000 0.472 25 L N 0.997 122.228 121.223 0.013 0.000 2.046 25 L HA -0.068 4.273 4.340 0.002 0.000 0.208 25 L C 2.226 179.103 176.870 0.013 0.000 1.077 25 L CA 1.023 55.870 54.840 0.011 0.000 0.747 25 L CB -0.577 41.488 42.059 0.011 0.000 0.896 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 L N 0.053 121.286 121.223 0.017 0.000 2.083 26 L HA -0.211 4.130 4.340 0.002 0.000 0.209 26 L C 2.951 179.828 176.870 0.012 0.000 1.083 26 L CA 1.589 56.439 54.840 0.016 0.000 0.752 26 L CB -1.253 40.818 42.059 0.020 0.000 0.899 26 L HN 0.481 nan 8.230 nan 0.000 0.433 27 N N 0.336 119.043 118.700 0.012 0.000 2.270 27 N HA -0.167 4.574 4.740 0.002 0.000 0.181 27 N C 1.949 177.464 175.510 0.008 0.000 1.016 27 N CA 1.317 54.372 53.050 0.009 0.000 0.870 27 N CB -0.330 38.162 38.487 0.009 0.000 0.979 27 N HN 0.395 nan 8.380 nan 0.000 0.431 28 K N -0.417 119.988 120.400 0.007 0.000 2.062 28 K HA -0.026 4.295 4.320 0.002 0.000 0.205 28 K C 2.358 178.961 176.600 0.006 0.000 1.051 28 K CA 0.686 56.976 56.287 0.006 0.000 0.941 28 K CB -0.066 32.437 32.500 0.005 0.000 0.719 28 K HN 0.283 nan 8.250 nan 0.000 0.440 29 R N 1.160 121.664 120.500 0.007 0.000 2.152 29 R HA -0.146 4.195 4.340 0.002 0.000 0.232 29 R C 2.280 178.584 176.300 0.006 0.000 1.117 29 R CA 1.191 57.295 56.100 0.006 0.000 0.981 29 R CB 0.036 30.340 30.300 0.008 0.000 0.870 29 R HN -0.130 nan 8.270 nan 0.000 0.451 30 K N 0.400 120.804 120.400 0.006 0.000 2.152 30 K HA -0.175 4.146 4.320 0.002 0.000 0.206 30 K C 2.219 178.822 176.600 0.005 0.000 1.048 30 K CA 1.935 58.225 56.287 0.006 0.000 0.933 30 K CB -0.340 32.164 32.500 0.006 0.000 0.721 30 K HN 0.658 nan 8.250 nan 0.000 0.447 31 E N 0.746 120.949 120.200 0.004 0.000 2.072 31 E HA 0.115 4.466 4.350 0.002 0.000 0.191 31 E C 1.374 177.976 176.600 0.003 0.000 0.985 31 E CA 1.383 57.785 56.400 0.004 0.000 0.801 31 E CB -0.513 29.189 29.700 0.003 0.000 0.750 31 E HN 0.643 nan 8.360 nan 0.000 0.452 35 G N 0.697 109.498 108.800 0.002 0.000 3.805 35 G HA2 0.507 4.468 3.960 0.002 0.000 0.290 35 G HA3 0.507 4.468 3.960 0.002 0.000 0.290 35 G C 0.174 175.075 174.900 0.002 0.000 1.077 35 G CA -0.092 45.009 45.100 0.002 0.000 0.852 35 G HN 0.234 nan 8.290 nan 0.000 0.531 36 L N 1.664 122.888 121.223 0.002 0.000 2.343 36 L HA 0.442 4.784 4.340 0.002 0.000 0.275 36 L C -1.575 175.296 176.870 0.002 0.000 1.056 36 L CA -1.954 52.888 54.840 0.002 0.000 0.804 36 L CB 1.758 43.819 42.059 0.003 0.000 1.203 36 L HN 0.027 nan 8.230 nan 0.000 0.440 37 P HA 0.058 nan 4.420 nan 0.000 0.271 37 P C -0.066 177.235 177.300 0.002 0.000 1.218 37 P CA -0.460 62.641 63.100 0.002 0.000 0.780 37 P CB 1.014 32.715 31.700 0.002 0.000 0.901 38 K N 1.452 121.853 120.400 0.002 0.000 2.152 38 K HA -0.149 4.172 4.320 0.002 0.000 0.206 38 K C 1.393 177.994 176.600 0.002 0.000 1.048 38 K CA 2.009 58.297 56.287 0.002 0.000 0.933 38 K CB -0.145 32.356 32.500 0.002 0.000 0.721 38 K HN 0.329 nan 8.250 nan 0.000 0.447 39 D N -0.160 120.241 120.400 0.002 0.000 2.117 39 D HA -0.113 4.528 4.640 0.002 0.000 0.198 39 D C 1.811 178.112 176.300 0.003 0.000 0.982 39 D CA 1.436 55.437 54.000 0.002 0.000 0.828 39 D CB -0.046 40.755 40.800 0.002 0.000 0.967 39 D HN 0.281 nan 8.370 nan 0.000 0.464 40 K N 0.352 120.753 120.400 0.003 0.000 2.057 40 K HA -0.038 4.283 4.320 0.002 0.000 0.206 40 K C 2.036 178.638 176.600 0.003 0.000 1.050 40 K CA 0.753 57.042 56.287 0.003 0.000 0.935 40 K CB -0.723 31.779 32.500 0.003 0.000 0.715 40 K HN 0.171 nan 8.250 nan 0.000 0.439 41 L N 0.580 121.805 121.223 0.003 0.000 1.990 41 L HA -0.196 4.145 4.340 0.002 0.000 0.213 41 L C 1.877 178.750 176.870 0.004 0.000 1.072 41 L CA 2.115 56.957 54.840 0.004 0.000 0.755 41 L CB -0.879 41.182 42.059 0.003 0.000 0.889 41 L HN 0.189 nan 8.230 nan 0.000 0.432 42 S N -0.608 115.095 115.700 0.003 0.000 2.399 42 S HA -0.221 4.250 4.470 0.002 0.000 0.231 42 S C 1.740 176.343 174.600 0.004 0.000 1.022 42 S CA 1.305 59.507 58.200 0.003 0.000 0.983 42 S CB -0.462 62.740 63.200 0.003 0.000 0.803 42 S HN 0.771 nan 8.310 nan 0.000 0.480 43 E N 1.183 121.385 120.200 0.004 0.000 2.158 43 E HA -0.029 4.322 4.350 0.002 0.000 0.191 43 E C 1.901 178.504 176.600 0.005 0.000 0.982 43 E CA 0.700 57.102 56.400 0.004 0.000 0.823 43 E CB -0.331 29.372 29.700 0.004 0.000 0.766 43 E HN 0.472 nan 8.360 nan 0.000 0.468 44 I N 1.048 121.622 120.570 0.005 0.000 2.315 44 I HA -0.224 3.947 4.170 0.002 0.000 0.248 44 I C 2.398 178.519 176.117 0.007 0.000 1.117 44 I CA 0.834 62.138 61.300 0.006 0.000 1.404 44 I CB -0.091 37.912 38.000 0.006 0.000 1.071 44 I HN 0.184 nan 8.210 nan 0.000 0.419 45 L N 0.254 121.480 121.223 0.006 0.000 2.093 45 L HA -0.197 4.144 4.340 0.002 0.000 0.208 45 L C 2.798 179.672 176.870 0.006 0.000 1.085 45 L CA 1.385 56.228 54.840 0.006 0.000 0.755 45 L CB -0.715 41.347 42.059 0.005 0.000 0.904 45 L HN 0.205 nan 8.230 nan 0.000 0.435 46 E N 0.719 120.922 120.200 0.006 0.000 2.077 46 E HA -0.289 4.062 4.350 0.002 0.000 0.193 46 E C 2.139 178.743 176.600 0.007 0.000 0.989 46 E CA 1.737 58.141 56.400 0.006 0.000 0.800 46 E CB -0.086 29.617 29.700 0.005 0.000 0.746 46 E HN 0.389 nan 8.360 nan 0.000 0.452 47 K N 0.505 120.909 120.400 0.008 0.000 2.148 47 K HA -0.111 4.211 4.320 0.002 0.000 0.204 47 K C 1.878 178.485 176.600 0.011 0.000 1.050 47 K CA 1.869 58.161 56.287 0.009 0.000 0.942 47 K CB -0.452 32.054 32.500 0.009 0.000 0.724 47 K HN 0.272 nan 8.250 nan 0.000 0.446 48 D N -0.124 120.283 120.400 0.011 0.000 2.178 48 D HA -0.089 4.552 4.640 0.002 0.000 0.202 48 D C 1.809 178.116 176.300 0.011 0.000 0.974 48 D CA 0.797 54.804 54.000 0.012 0.000 0.841 48 D CB 0.027 40.833 40.800 0.010 0.000 0.953 48 D HN 0.188 nan 8.370 nan 0.000 0.478 49 R N 0.462 120.967 120.500 0.009 0.000 2.091 49 R HA -0.084 4.257 4.340 0.002 0.000 0.238 49 R C 2.000 178.306 176.300 0.010 0.000 1.136 49 R CA 0.933 57.038 56.100 0.008 0.000 0.959 49 R CB 0.054 30.358 30.300 0.007 0.000 0.856 49 R HN 0.090 nan 8.270 nan 0.000 0.437 50 K N 0.514 120.921 120.400 0.011 0.000 2.097 50 K HA -0.097 4.224 4.320 0.002 0.000 0.205 50 K C 2.065 178.675 176.600 0.017 0.000 1.050 50 K CA 1.163 57.458 56.287 0.013 0.000 0.938 50 K CB -0.231 32.276 32.500 0.012 0.000 0.718 50 K HN 0.190 nan 8.250 nan 0.000 0.442 51 R N 0.646 121.158 120.500 0.019 0.000 2.081 51 R HA -0.098 4.244 4.340 0.002 0.000 0.235 51 R C 2.273 178.589 176.300 0.026 0.000 1.131 51 R CA 0.876 56.993 56.100 0.027 0.000 0.960 51 R CB -0.395 29.922 30.300 0.029 0.000 0.856 51 R HN 0.029 nan 8.270 nan 0.000 0.436 52 L N 1.406 122.638 121.223 0.016 0.000 2.141 52 L HA -0.118 4.223 4.340 0.002 0.000 0.209 52 L C 2.072 178.946 176.870 0.007 0.000 1.094 52 L CA 1.753 56.597 54.840 0.007 0.000 0.763 52 L CB -0.504 41.557 42.059 0.003 0.000 0.908 52 L HN 0.171 nan 8.230 nan 0.000 0.437 53 E N -0.395 119.812 120.200 0.011 0.000 2.077 53 E HA -0.234 4.117 4.350 0.002 0.000 0.193 53 E C 2.258 178.868 176.600 0.017 0.000 0.989 53 E CA 1.569 57.977 56.400 0.013 0.000 0.800 53 E CB -0.157 29.551 29.700 0.013 0.000 0.746 53 E HN 0.614 nan 8.360 nan 0.000 0.452 54 I N 1.682 122.266 120.570 0.024 0.000 2.179 54 I HA -0.282 3.889 4.170 0.002 0.000 0.242 54 I C 2.661 178.802 176.117 0.040 0.000 1.088 54 I CA 1.309 62.631 61.300 0.036 0.000 1.357 54 I CB -0.431 37.596 38.000 0.046 0.000 1.051 54 I HN 0.335 nan 8.210 nan 0.000 0.409 55 I N -1.671 118.916 120.570 0.028 0.000 2.617 55 I HA -0.099 4.072 4.170 0.002 0.000 0.256 55 I C 2.090 178.175 176.117 -0.054 0.000 1.167 55 I CA 1.201 62.491 61.300 -0.017 0.000 1.469 55 I CB -0.520 37.429 38.000 -0.085 0.000 1.098 55 I HN 0.154 nan 8.210 nan 0.000 0.436 56 E N 1.983 122.169 120.200 -0.023 0.000 2.150 56 E HA -0.129 4.222 4.350 0.002 0.000 0.193 56 E C 2.285 178.893 176.600 0.014 0.000 0.985 56 E CA 1.047 57.443 56.400 -0.007 0.000 0.814 56 E CB -0.068 29.635 29.700 0.005 0.000 0.752 56 E HN 0.507 nan 8.360 nan 0.000 0.466 57 K N 0.688 121.099 120.400 0.018 0.000 2.097 57 K HA -0.101 4.220 4.320 0.002 0.000 0.205 57 K C 2.115 178.731 176.600 0.028 0.000 1.050 57 K CA 1.229 57.532 56.287 0.027 0.000 0.938 57 K CB -0.342 32.174 32.500 0.027 0.000 0.718 57 K HN 0.033 nan 8.250 nan 0.000 0.442 58 R N 1.854 122.368 120.500 0.024 0.000 2.096 58 R HA -0.018 4.323 4.340 0.002 0.000 0.235 58 R C 2.166 178.455 176.300 -0.018 0.000 1.127 58 R CA 1.956 58.071 56.100 0.026 0.000 0.968 58 R CB -0.458 29.887 30.300 0.075 0.000 0.861 58 R HN 0.366 nan 8.270 nan 0.000 0.440 59 K N -0.469 119.902 120.400 -0.048 0.000 2.097 59 K HA -0.104 4.218 4.320 0.002 0.000 0.205 59 K C 1.638 178.251 176.600 0.021 0.000 1.050 59 K CA 1.829 58.065 56.287 -0.084 0.000 0.938 59 K CB -0.180 32.284 32.500 -0.061 0.000 0.718 59 K HN 0.483 nan 8.250 nan 0.000 0.442 60 T N -1.753 112.865 114.554 0.106 0.000 2.915 60 T HA 0.002 4.353 4.350 0.002 0.000 0.269 60 T C 1.949 176.727 174.700 0.129 0.000 1.071 60 T CA 0.919 63.127 62.100 0.180 0.000 1.132 60 T CB -0.181 68.755 68.868 0.112 0.000 0.878 60 T HN 0.225 nan 8.240 nan 0.000 0.479 61 A N 1.590 124.447 122.820 0.061 0.000 1.929 61 A HA 0.255 4.576 4.320 0.002 0.000 0.216 61 A C 2.409 180.005 177.584 0.019 0.000 1.176 61 A CA 0.992 53.053 52.037 0.041 0.000 0.628 61 A CB -0.811 18.205 19.000 0.028 0.000 0.816 61 A HN 0.523 nan 8.150 nan 0.000 0.444 62 L N -1.855 119.343 121.223 -0.042 0.000 2.042 62 L HA -0.191 4.150 4.340 0.002 0.000 0.210 62 L C 2.447 179.250 176.870 -0.112 0.000 1.076 62 L CA 1.329 56.097 54.840 -0.120 0.000 0.749 62 L CB -0.621 41.291 42.059 -0.245 0.000 0.893 62 L HN 0.343 nan 8.230 nan 0.000 0.432 63 F N 0.331 120.279 119.950 -0.002 0.000 2.171 63 F HA -0.228 4.299 4.527 0.000 0.000 0.300 63 F C 2.722 178.522 175.800 -0.000 0.000 1.090 63 F CA 1.246 59.244 58.000 -0.003 0.000 1.293 63 F CB -0.645 38.351 39.000 -0.007 0.000 1.013 63 F HN 0.125 nan 8.300 nan 0.000 0.486 64 Q N -0.343 119.562 119.800 0.175 0.000 2.079 64 Q HA -0.240 4.102 4.340 0.002 0.000 0.200 64 Q C 2.202 178.243 176.000 0.068 0.000 0.974 64 Q CA 1.720 57.583 55.803 0.100 0.000 0.840 64 Q CB -0.393 28.387 28.738 0.071 0.000 0.898 64 Q HN 0.510 nan 8.270 nan 0.000 0.430 65 E N 0.922 121.151 120.200 0.049 0.000 2.110 65 E HA -0.185 4.166 4.350 0.002 0.000 0.193 65 E C 1.924 178.543 176.600 0.032 0.000 0.988 65 E CA 0.702 57.119 56.400 0.029 0.000 0.804 65 E CB -0.026 29.680 29.700 0.010 0.000 0.745 65 E HN 0.315 nan 8.360 nan 0.000 0.458 66 I N 1.473 122.069 120.570 0.042 0.000 2.208 66 I HA -0.307 3.864 4.170 0.002 0.000 0.245 66 I C 2.158 178.314 176.117 0.065 0.000 1.097 66 I CA 0.920 62.252 61.300 0.053 0.000 1.363 66 I CB -0.307 37.745 38.000 0.087 0.000 1.051 66 I HN 0.179 nan 8.210 nan 0.000 0.413 67 N N 0.345 119.093 118.700 0.081 0.000 2.244 67 N HA -0.109 4.632 4.740 0.002 0.000 0.183 67 N C 1.894 177.428 175.510 0.039 0.000 1.016 67 N CA 1.198 54.284 53.050 0.061 0.000 0.866 67 N CB -0.218 38.306 38.487 0.061 0.000 0.980 67 N HN 0.204 nan 8.380 nan 0.000 0.430 68 V N 1.584 121.519 119.914 0.036 0.000 2.427 68 V HA -0.132 3.989 4.120 0.002 0.000 0.248 68 V C 2.239 178.346 176.094 0.021 0.000 1.051 68 V CA 1.044 63.359 62.300 0.025 0.000 1.048 68 V CB -0.381 31.456 31.823 0.022 0.000 0.666 68 V HN 0.208 nan 8.190 nan 0.000 0.456 69 I N -0.371 120.212 120.570 0.023 0.000 2.315 69 I HA -0.192 3.979 4.170 0.002 0.000 0.248 69 I C 2.770 178.899 176.117 0.019 0.000 1.117 69 I CA 1.352 62.663 61.300 0.019 0.000 1.404 69 I CB -0.385 37.626 38.000 0.018 0.000 1.071 69 I HN 0.190 nan 8.210 nan 0.000 0.419 70 R N 0.723 121.238 120.500 0.025 0.000 2.096 70 R HA -0.175 4.167 4.340 0.002 0.000 0.235 70 R C 2.143 178.453 176.300 0.017 0.000 1.127 70 R CA 1.427 57.541 56.100 0.023 0.000 0.968 70 R CB -0.217 30.100 30.300 0.028 0.000 0.861 70 R HN 0.467 nan 8.270 nan 0.000 0.440 71 E N 0.251 120.461 120.200 0.017 0.000 2.072 71 E HA -0.163 4.188 4.350 0.002 0.000 0.191 71 E C 2.067 178.673 176.600 0.011 0.000 0.985 71 E CA 1.117 57.524 56.400 0.013 0.000 0.801 71 E CB -0.108 29.600 29.700 0.013 0.000 0.750 71 E HN 0.351 nan 8.360 nan 0.000 0.452 72 A N 1.786 124.613 122.820 0.011 0.000 1.902 72 A HA -0.228 4.093 4.320 0.002 0.000 0.217 72 A C 2.134 179.723 177.584 0.009 0.000 1.181 72 A CA 1.657 53.700 52.037 0.009 0.000 0.623 72 A CB -0.526 18.479 19.000 0.009 0.000 0.818 72 A HN 0.109 nan 8.150 nan 0.000 0.443 73 R N -0.264 120.242 120.500 0.010 0.000 2.083 73 R HA -0.128 4.213 4.340 0.002 0.000 0.237 73 R C 2.279 178.584 176.300 0.008 0.000 1.137 73 R CA 1.955 58.061 56.100 0.009 0.000 0.951 73 R CB -0.415 29.892 30.300 0.011 0.000 0.851 73 R HN 0.442 nan 8.270 nan 0.000 0.434 74 S N -0.177 115.528 115.700 0.008 0.000 2.382 74 S HA -0.123 4.348 4.470 0.002 0.000 0.228 74 S C 1.876 176.479 174.600 0.006 0.000 1.027 74 S CA 1.499 59.703 58.200 0.007 0.000 0.991 74 S CB -0.176 63.028 63.200 0.007 0.000 0.823 74 S HN 0.404 nan 8.310 nan 0.000 0.469 75 S N 0.527 116.230 115.700 0.006 0.000 2.428 75 S HA 0.157 4.628 4.470 0.002 0.000 0.230 75 S C 1.671 176.274 174.600 0.005 0.000 1.014 75 S CA 0.443 58.647 58.200 0.005 0.000 0.957 75 S CB -0.228 62.976 63.200 0.006 0.000 0.784 75 S HN 0.380 nan 8.310 nan 0.000 0.499 76 L N 0.914 122.140 121.223 0.005 0.000 2.109 76 L HA -0.001 4.340 4.340 0.002 0.000 0.207 76 L C 1.582 178.455 176.870 0.004 0.000 1.086 76 L CA 0.768 55.610 54.840 0.005 0.000 0.760 76 L CB -0.314 41.748 42.059 0.005 0.000 0.910 76 L HN 0.345 nan 8.230 nan 0.000 0.437 77 Q N 0.000 119.803 119.800 0.005 0.000 2.315 77 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 77 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 77 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481