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 2zrr_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDDRRKKAEV IITELLDDLE IDLGNESLRK VLGSYLKKLK NEGTSVPLVL DATA SEQUENCE SRMNIEISNA IKKDGVSLNE NQSKKLKELM SIS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.901 174.900 0.002 0.000 0.946 10 G CA 0.000 45.101 45.100 0.002 0.000 0.502 11 D N 2.012 122.413 120.400 0.003 0.000 2.359 11 D HA 0.456 5.096 4.640 0.000 0.000 0.230 11 D C -0.285 176.018 176.300 0.004 0.000 1.118 11 D CA -0.421 53.581 54.000 0.004 0.000 0.844 11 D CB 1.340 42.143 40.800 0.004 0.000 1.059 11 D HN 0.217 nan 8.370 nan 0.000 0.493 12 D N 1.900 122.302 120.400 0.004 0.000 2.837 12 D HA 0.118 4.759 4.640 0.000 0.000 0.340 12 D C 1.055 177.359 176.300 0.006 0.000 1.451 12 D CA -0.392 53.611 54.000 0.005 0.000 0.798 12 D CB -0.024 40.779 40.800 0.005 0.000 1.169 12 D HN 0.193 nan 8.370 nan 0.000 0.449 13 R N 0.172 120.676 120.500 0.006 0.000 2.096 13 R HA -0.016 4.324 4.340 0.000 0.000 0.235 13 R C 2.087 178.393 176.300 0.010 0.000 1.127 13 R CA 1.102 57.206 56.100 0.007 0.000 0.968 13 R CB 0.027 30.331 30.300 0.007 0.000 0.861 13 R HN 0.158 nan 8.270 nan 0.000 0.440 14 R N 1.103 121.610 120.500 0.012 0.000 2.062 14 R HA -0.118 4.222 4.340 0.000 0.000 0.231 14 R C 2.253 178.562 176.300 0.015 0.000 1.136 14 R CA 1.502 57.612 56.100 0.016 0.000 0.948 14 R CB -0.059 30.250 30.300 0.015 0.000 0.845 14 R HN -0.002 nan 8.270 nan 0.000 0.430 15 K N 0.796 121.203 120.400 0.011 0.000 2.032 15 K HA -0.206 4.114 4.320 0.000 0.000 0.209 15 K C 1.958 178.564 176.600 0.010 0.000 1.048 15 K CA 1.654 57.947 56.287 0.010 0.000 0.927 15 K CB -0.025 32.480 32.500 0.007 0.000 0.712 15 K HN 0.092 nan 8.250 nan 0.000 0.441 16 K N -0.065 120.340 120.400 0.008 0.000 2.009 16 K HA -0.139 4.181 4.320 0.000 0.000 0.210 16 K C 2.146 178.751 176.600 0.008 0.000 1.049 16 K CA 1.365 57.656 56.287 0.007 0.000 0.929 16 K CB -0.194 32.309 32.500 0.005 0.000 0.714 16 K HN 0.235 nan 8.250 nan 0.000 0.440 17 A N 1.365 124.191 122.820 0.011 0.000 1.908 17 A HA -0.236 4.084 4.320 0.000 0.000 0.218 17 A C 1.891 179.486 177.584 0.019 0.000 1.181 17 A CA 1.783 53.828 52.037 0.014 0.000 0.627 17 A CB -0.484 18.527 19.000 0.018 0.000 0.818 17 A HN 0.365 nan 8.150 nan 0.000 0.445 18 E N -0.605 119.608 120.200 0.022 0.000 2.077 18 E HA -0.112 4.238 4.350 0.000 0.000 0.193 18 E C 1.994 178.605 176.600 0.018 0.000 0.989 18 E CA 1.164 57.578 56.400 0.023 0.000 0.800 18 E CB -0.259 29.453 29.700 0.021 0.000 0.746 18 E HN 0.366 nan 8.360 nan 0.000 0.452 19 V N 1.453 121.374 119.914 0.013 0.000 2.287 19 V HA -0.290 3.830 4.120 0.000 0.000 0.248 19 V C 2.215 178.315 176.094 0.009 0.000 1.053 19 V CA 1.714 64.020 62.300 0.010 0.000 1.027 19 V CB -0.376 31.451 31.823 0.007 0.000 0.646 19 V HN 0.295 nan 8.190 nan 0.000 0.447 20 I N -0.612 119.963 120.570 0.008 0.000 2.208 20 I HA -0.280 3.890 4.170 0.000 0.000 0.245 20 I C 2.258 178.380 176.117 0.009 0.000 1.097 20 I CA 1.827 63.130 61.300 0.006 0.000 1.363 20 I CB -0.351 37.651 38.000 0.003 0.000 1.051 20 I HN 0.256 nan 8.210 nan 0.000 0.413 21 I N 0.214 120.793 120.570 0.015 0.000 2.252 21 I HA -0.254 3.916 4.170 0.000 0.000 0.245 21 I C 2.555 178.683 176.117 0.019 0.000 1.102 21 I CA 1.488 62.800 61.300 0.020 0.000 1.385 21 I CB -0.476 37.546 38.000 0.035 0.000 1.064 21 I HN 0.191 nan 8.210 nan 0.000 0.414 22 T N 0.138 114.702 114.554 0.017 0.000 2.652 22 T HA -0.218 4.132 4.350 0.000 0.000 0.267 22 T C 1.752 176.458 174.700 0.011 0.000 1.039 22 T CA 1.632 63.741 62.100 0.014 0.000 1.153 22 T CB -0.325 68.550 68.868 0.012 0.000 0.863 22 T HN 0.411 nan 8.240 nan 0.000 0.428 23 E N 0.647 120.852 120.200 0.009 0.000 2.058 23 E HA -0.098 4.252 4.350 0.000 0.000 0.194 23 E C 2.281 178.885 176.600 0.006 0.000 0.997 23 E CA 0.938 57.342 56.400 0.006 0.000 0.801 23 E CB -0.342 29.360 29.700 0.005 0.000 0.746 23 E HN 0.352 nan 8.360 nan 0.000 0.450 24 L N 0.649 121.876 121.223 0.007 0.000 2.012 24 L HA -0.231 4.109 4.340 0.000 0.000 0.210 24 L C 2.455 179.330 176.870 0.008 0.000 1.073 24 L CA 1.005 55.849 54.840 0.007 0.000 0.748 24 L CB -0.193 41.870 42.059 0.006 0.000 0.891 24 L HN 0.190 nan 8.230 nan 0.000 0.431 25 L N -0.920 120.310 121.223 0.011 0.000 2.046 25 L HA -0.262 4.078 4.340 0.000 0.000 0.208 25 L C 2.294 179.170 176.870 0.009 0.000 1.077 25 L CA 1.250 56.097 54.840 0.012 0.000 0.747 25 L CB -0.560 41.508 42.059 0.015 0.000 0.896 25 L HN 0.340 nan 8.230 nan 0.000 0.432 26 D N -0.215 120.190 120.400 0.008 0.000 2.178 26 D HA -0.227 4.413 4.640 0.000 0.000 0.201 26 D C 1.533 177.836 176.300 0.005 0.000 0.980 26 D CA 1.444 55.447 54.000 0.006 0.000 0.842 26 D CB 0.220 41.024 40.800 0.006 0.000 0.948 26 D HN 0.356 nan 8.370 nan 0.000 0.472 27 D N -0.840 119.563 120.400 0.005 0.000 2.240 27 D HA 0.047 4.687 4.640 0.000 0.000 0.206 27 D C 2.340 178.643 176.300 0.004 0.000 0.963 27 D CA 0.114 54.116 54.000 0.004 0.000 0.863 27 D CB 0.179 40.981 40.800 0.003 0.000 0.973 27 D HN 0.092 nan 8.370 nan 0.000 0.501 28 L N 0.604 121.830 121.223 0.005 0.000 2.127 28 L HA -0.105 4.235 4.340 0.000 0.000 0.211 28 L C 0.259 177.132 176.870 0.005 0.000 1.089 28 L CA 1.104 55.947 54.840 0.005 0.000 0.757 28 L CB -0.720 41.343 42.059 0.007 0.000 0.899 28 L HN 0.299 nan 8.230 nan 0.000 0.434 29 E N 0.092 120.295 120.200 0.005 0.000 7.597 29 E HA -0.243 4.107 4.350 0.000 0.000 0.453 29 E C -0.634 175.969 176.600 0.005 0.000 0.390 29 E CA -0.043 56.359 56.400 0.005 0.000 0.710 29 E CB -0.982 28.720 29.700 0.004 0.000 0.966 29 E HN 0.229 nan 8.360 nan 0.000 0.263 30 I N 3.740 124.313 120.570 0.005 0.000 2.483 30 I HA 0.221 4.391 4.170 0.000 0.000 0.291 30 I C 0.470 176.590 176.117 0.004 0.000 1.112 30 I CA 1.081 62.384 61.300 0.005 0.000 1.350 30 I CB -0.033 37.970 38.000 0.005 0.000 1.419 30 I HN 0.571 nan 8.210 nan 0.000 0.523 31 D N 4.581 124.984 120.400 0.005 0.000 2.609 31 D HA 0.266 4.906 4.640 0.000 0.000 0.239 31 D C 0.416 176.719 176.300 0.004 0.000 1.229 31 D CA -0.743 53.259 54.000 0.004 0.000 0.808 31 D CB 1.090 41.892 40.800 0.004 0.000 1.448 31 D HN 0.264 nan 8.370 nan 0.000 0.433 32 L N 1.528 122.753 121.223 0.004 0.000 2.265 32 L HA 0.071 4.411 4.340 0.000 0.000 0.215 32 L C 2.259 179.131 176.870 0.004 0.000 1.117 32 L CA 1.586 56.428 54.840 0.004 0.000 0.782 32 L CB -0.560 41.501 42.059 0.003 0.000 0.914 32 L HN 0.735 nan 8.230 nan 0.000 0.441 33 G N 0.838 109.640 108.800 0.004 0.000 2.404 33 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 33 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 33 G C 1.028 175.931 174.900 0.005 0.000 1.174 33 G CA 0.673 45.776 45.100 0.004 0.000 0.780 33 G HN 0.577 nan 8.290 nan 0.000 0.537 34 N N 0.316 119.019 118.700 0.005 0.000 2.321 34 N HA 0.128 4.868 4.740 0.000 0.000 0.242 34 N C 0.647 176.162 175.510 0.009 0.000 1.141 34 N CA -0.255 52.799 53.050 0.007 0.000 0.864 34 N CB 0.856 39.347 38.487 0.006 0.000 1.100 34 N HN 0.023 nan 8.380 nan 0.000 0.510 35 E N 1.815 122.020 120.200 0.009 0.000 2.072 35 E HA -0.060 4.290 4.350 0.000 0.000 0.191 35 E C 1.543 178.152 176.600 0.014 0.000 0.985 35 E CA 0.886 57.292 56.400 0.011 0.000 0.801 35 E CB -0.005 29.700 29.700 0.009 0.000 0.750 35 E HN 0.333 nan 8.360 nan 0.000 0.452 36 S N 0.954 116.662 115.700 0.014 0.000 2.368 36 S HA -0.169 4.301 4.470 0.000 0.000 0.225 36 S C 1.890 176.504 174.600 0.024 0.000 1.030 36 S CA 0.961 59.172 58.200 0.019 0.000 0.999 36 S CB -0.283 62.927 63.200 0.016 0.000 0.844 36 S HN 0.162 nan 8.310 nan 0.000 0.459 37 L N 2.227 123.461 121.223 0.019 0.000 2.027 37 L HA 0.047 4.387 4.340 0.000 0.000 0.206 37 L C 2.261 179.148 176.870 0.028 0.000 1.074 37 L CA 1.605 56.457 54.840 0.020 0.000 0.745 37 L CB -0.675 41.391 42.059 0.011 0.000 0.898 37 L HN 0.125 nan 8.230 nan 0.000 0.433 38 R N -0.665 119.849 120.500 0.023 0.000 2.120 38 R HA -0.193 4.147 4.340 0.000 0.000 0.234 38 R C 2.245 178.565 176.300 0.033 0.000 1.123 38 R CA 1.310 57.425 56.100 0.025 0.000 0.975 38 R CB -0.281 30.029 30.300 0.018 0.000 0.866 38 R HN 0.205 nan 8.270 nan 0.000 0.446 39 K N 0.589 121.009 120.400 0.033 0.000 1.985 39 K HA -0.110 4.210 4.320 0.000 0.000 0.210 39 K C 1.964 178.602 176.600 0.062 0.000 1.047 39 K CA 1.291 57.599 56.287 0.036 0.000 0.932 39 K CB -0.416 32.102 32.500 0.030 0.000 0.716 39 K HN -0.078 nan 8.250 nan 0.000 0.439 40 V N 1.183 121.148 119.914 0.085 0.000 2.255 40 V HA -0.282 3.838 4.120 0.000 0.000 0.247 40 V C 2.273 178.492 176.094 0.209 0.000 1.051 40 V CA 1.924 64.323 62.300 0.165 0.000 1.018 40 V CB -0.485 31.413 31.823 0.125 0.000 0.641 40 V HN 0.288 nan 8.190 nan 0.000 0.445 41 L N 0.282 121.575 121.223 0.117 0.000 2.012 41 L HA -0.144 4.196 4.340 0.000 0.000 0.210 41 L C 2.666 179.599 176.870 0.105 0.000 1.073 41 L CA 1.962 56.863 54.840 0.103 0.000 0.748 41 L CB -1.248 40.842 42.059 0.053 0.000 0.891 41 L HN 0.490 nan 8.230 nan 0.000 0.431 42 G N -1.218 107.624 108.800 0.070 0.000 2.418 42 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 42 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 42 G C 1.815 176.734 174.900 0.032 0.000 1.158 42 G CA 0.990 46.116 45.100 0.043 0.000 0.771 42 G HN 0.395 nan 8.290 nan 0.000 0.545 43 S N -0.484 115.235 115.700 0.031 0.000 2.368 43 S HA -0.117 4.353 4.470 0.000 0.000 0.225 43 S C 2.178 176.693 174.600 -0.142 0.000 1.030 43 S CA 1.273 59.438 58.200 -0.059 0.000 0.999 43 S CB -0.463 62.689 63.200 -0.080 0.000 0.844 43 S HN 0.444 nan 8.310 nan 0.000 0.459 44 Y N 0.897 121.197 120.300 -0.000 0.000 2.439 44 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 44 Y C 2.081 177.981 175.900 -0.000 0.000 1.130 44 Y CA 0.793 58.893 58.100 -0.000 0.000 1.254 44 Y CB -0.266 38.194 38.460 -0.000 0.000 1.000 44 Y HN 0.318 nan 8.280 nan 0.000 0.554 45 L N 1.315 122.603 121.223 0.107 0.000 2.046 45 L HA -0.210 4.130 4.340 0.000 0.000 0.208 45 L C 2.183 179.067 176.870 0.023 0.000 1.077 45 L CA 1.949 56.827 54.840 0.062 0.000 0.747 45 L CB -0.658 41.429 42.059 0.045 0.000 0.896 45 L HN 0.220 nan 8.230 nan 0.000 0.432 46 K N -0.967 119.429 120.400 -0.007 0.000 2.097 46 K HA -0.145 4.175 4.320 0.000 0.000 0.205 46 K C 2.044 178.620 176.600 -0.040 0.000 1.050 46 K CA 1.344 57.615 56.287 -0.025 0.000 0.938 46 K CB -0.469 32.008 32.500 -0.038 0.000 0.718 46 K HN 0.226 nan 8.250 nan 0.000 0.442 47 K N 1.058 121.411 120.400 -0.078 0.000 2.097 47 K HA -0.053 4.267 4.320 0.000 0.000 0.206 47 K C 2.132 178.722 176.600 -0.016 0.000 1.049 47 K CA 1.300 57.535 56.287 -0.087 0.000 0.933 47 K CB -0.245 32.135 32.500 -0.201 0.000 0.717 47 K HN 0.138 nan 8.250 nan 0.000 0.442 48 L N 1.040 122.276 121.223 0.023 0.000 2.046 48 L HA -0.223 4.117 4.340 0.000 0.000 0.208 48 L C 2.121 179.003 176.870 0.019 0.000 1.077 48 L CA 1.517 56.380 54.840 0.039 0.000 0.747 48 L CB -0.227 41.866 42.059 0.057 0.000 0.896 48 L HN 0.155 nan 8.230 nan 0.000 0.432 49 K N -0.715 119.691 120.400 0.010 0.000 2.167 49 K HA -0.005 4.315 4.320 0.000 0.000 0.203 49 K C 1.557 178.156 176.600 -0.001 0.000 1.052 49 K CA 0.900 57.190 56.287 0.005 0.000 0.956 49 K CB -0.024 32.477 32.500 0.003 0.000 0.735 49 K HN 0.289 nan 8.250 nan 0.000 0.451 50 N N 0.899 119.594 118.700 -0.009 0.000 2.454 50 N HA -0.004 4.736 4.740 0.000 0.000 0.177 50 N C 0.071 175.574 175.510 -0.012 0.000 1.049 50 N CA 0.333 53.376 53.050 -0.012 0.000 0.887 50 N CB 0.311 38.786 38.487 -0.019 0.000 1.095 50 N HN 0.193 nan 8.380 nan 0.000 0.446 51 E N 0.153 120.344 120.200 -0.015 0.000 2.373 51 E HA 0.198 4.548 4.350 0.000 0.000 0.267 51 E C 0.726 177.325 176.600 -0.002 0.000 1.032 51 E CA -0.268 56.125 56.400 -0.012 0.000 0.889 51 E CB 0.774 30.464 29.700 -0.016 0.000 0.984 51 E HN 0.249 nan 8.360 nan 0.000 0.425 52 G N 2.687 111.487 108.800 -0.001 0.000 2.956 52 G HA2 -0.095 3.865 3.960 0.000 0.000 0.207 52 G HA3 -0.095 3.865 3.960 0.000 0.000 0.207 52 G C 0.605 175.510 174.900 0.007 0.000 1.162 52 G CA 0.171 45.273 45.100 0.003 0.000 0.796 52 G HN 0.552 nan 8.290 nan 0.000 0.527 53 T N -1.018 113.542 114.554 0.010 0.000 2.766 53 T HA 0.447 4.798 4.350 0.000 0.000 0.295 53 T C 0.815 175.528 174.700 0.020 0.000 1.024 53 T CA 0.019 62.129 62.100 0.017 0.000 1.018 53 T CB 1.443 70.326 68.868 0.024 0.000 1.002 53 T HN 0.279 nan 8.240 nan 0.000 0.532 54 S N 0.298 116.011 115.700 0.022 0.000 2.617 54 S HA 0.244 4.714 4.470 0.000 0.000 0.269 54 S C 1.336 175.953 174.600 0.028 0.000 1.292 54 S CA -0.791 57.422 58.200 0.021 0.000 1.010 54 S CB 0.931 64.141 63.200 0.017 0.000 0.944 54 S HN 0.542 nan 8.310 nan 0.000 0.536 55 V N 2.612 122.541 119.914 0.025 0.000 2.287 55 V HA -0.059 4.061 4.120 0.000 0.000 0.248 55 V C -0.716 175.393 176.094 0.025 0.000 1.053 55 V CA 1.885 64.201 62.300 0.028 0.000 1.027 55 V CB -1.742 30.093 31.823 0.020 0.000 0.646 55 V HN 0.766 nan 8.190 nan 0.000 0.447 56 P HA -0.153 nan 4.420 nan 0.000 0.216 56 P C 1.848 179.157 177.300 0.015 0.000 1.150 56 P CA 1.195 64.301 63.100 0.010 0.000 0.837 56 P CB -0.090 31.614 31.700 0.007 0.000 0.786 57 L N -0.549 120.690 121.223 0.026 0.000 2.027 57 L HA -0.100 4.240 4.340 0.000 0.000 0.206 57 L C 2.194 179.100 176.870 0.061 0.000 1.074 57 L CA 1.888 56.749 54.840 0.035 0.000 0.745 57 L CB -1.304 40.776 42.059 0.035 0.000 0.898 57 L HN -0.203 nan 8.230 nan 0.000 0.433 58 V N -0.198 119.767 119.914 0.085 0.000 2.295 58 V HA -0.287 3.833 4.120 0.000 0.000 0.246 58 V C 2.621 178.790 176.094 0.126 0.000 1.049 58 V CA 2.094 64.498 62.300 0.173 0.000 1.024 58 V CB -0.472 31.459 31.823 0.181 0.000 0.648 58 V HN 0.463 nan 8.190 nan 0.000 0.447 59 L N -0.501 120.737 121.223 0.025 0.000 2.156 59 L HA -0.105 4.235 4.340 0.000 0.000 0.208 59 L C 2.550 179.357 176.870 -0.106 0.000 1.095 59 L CA 1.285 56.079 54.840 -0.078 0.000 0.770 59 L CB -0.483 41.550 42.059 -0.043 0.000 0.914 59 L HN 0.304 nan 8.230 nan 0.000 0.439 60 S N -0.290 115.383 115.700 -0.045 0.000 2.383 60 S HA -0.133 4.337 4.470 0.000 0.000 0.227 60 S C 2.035 176.604 174.600 -0.052 0.000 1.026 60 S CA 1.076 59.251 58.200 -0.041 0.000 0.981 60 S CB -0.161 63.032 63.200 -0.012 0.000 0.818 60 S HN 0.379 nan 8.310 nan 0.000 0.472 61 R N 0.641 121.127 120.500 -0.023 0.000 2.115 61 R HA 0.126 4.466 4.340 0.000 0.000 0.226 61 R C 2.459 178.688 176.300 -0.119 0.000 1.100 61 R CA 1.093 57.203 56.100 0.016 0.000 0.980 61 R CB -0.264 30.130 30.300 0.156 0.000 0.875 61 R HN 0.426 nan 8.270 nan 0.000 0.445 62 M N 0.915 120.238 119.600 -0.463 0.000 2.156 62 M HA -0.139 4.341 4.480 0.000 0.000 0.264 62 M C 1.852 177.902 176.300 -0.417 0.000 1.067 62 M CA 1.682 56.396 55.300 -0.976 0.000 1.131 62 M CB -0.138 31.587 32.600 -1.459 0.000 1.368 62 M HN -0.011 nan 8.290 nan 0.000 0.416 63 N N 1.308 119.851 118.700 -0.262 0.000 2.091 63 N HA -0.207 4.533 4.740 0.000 0.000 0.193 63 N C 1.407 176.854 175.510 -0.105 0.000 1.021 63 N CA 2.044 55.005 53.050 -0.148 0.000 0.862 63 N CB -0.370 38.058 38.487 -0.099 0.000 1.018 63 N HN 0.387 nan 8.380 nan 0.000 0.429 64 I N 1.038 121.555 120.570 -0.089 0.000 2.202 64 I HA -0.156 4.014 4.170 0.000 0.000 0.242 64 I C 2.269 178.362 176.117 -0.039 0.000 1.091 64 I CA 1.093 62.365 61.300 -0.047 0.000 1.368 64 I CB -1.399 36.587 38.000 -0.022 0.000 1.058 64 I HN 0.353 nan 8.210 nan 0.000 0.410 65 E N 0.845 121.016 120.200 -0.048 0.000 2.070 65 E HA -0.214 4.136 4.350 0.000 0.000 0.197 65 E C 2.228 178.816 176.600 -0.020 0.000 1.004 65 E CA 1.263 57.658 56.400 -0.009 0.000 0.805 65 E CB -0.108 29.617 29.700 0.041 0.000 0.744 65 E HN 0.423 nan 8.360 nan 0.000 0.451 66 I N 0.606 121.139 120.570 -0.061 0.000 2.850 66 I HA -0.229 3.942 4.170 0.000 0.000 0.266 66 I C 2.192 178.292 176.117 -0.028 0.000 1.257 66 I CA 0.251 61.525 61.300 -0.043 0.000 1.465 66 I CB -0.138 37.822 38.000 -0.066 0.000 1.091 66 I HN 0.052 nan 8.210 nan 0.000 0.467 67 S N 1.442 117.125 115.700 -0.028 0.000 2.329 67 S HA -0.135 4.335 4.470 0.000 0.000 0.215 67 S C 1.480 176.075 174.600 -0.009 0.000 1.031 67 S CA 1.662 59.851 58.200 -0.018 0.000 0.985 67 S CB -0.409 62.780 63.200 -0.019 0.000 0.917 67 S HN 0.582 nan 8.310 nan 0.000 0.441 68 N N 1.571 120.268 118.700 -0.004 0.000 2.609 68 N HA 0.126 4.866 4.740 0.000 0.000 0.190 68 N C 1.117 176.630 175.510 0.005 0.000 1.157 68 N CA 0.625 53.676 53.050 0.002 0.000 0.918 68 N CB -0.001 38.490 38.487 0.006 0.000 0.978 68 N HN 0.352 nan 8.380 nan 0.000 0.448 69 A N 0.527 123.350 122.820 0.004 0.000 1.993 69 A HA 0.190 4.510 4.320 0.000 0.000 0.207 69 A C 1.984 179.571 177.584 0.004 0.000 1.224 69 A CA -0.094 51.948 52.037 0.008 0.000 0.749 69 A CB -0.223 18.785 19.000 0.014 0.000 0.884 69 A HN 0.194 nan 8.150 nan 0.000 0.467 70 I N 0.590 121.159 120.570 -0.001 0.000 2.361 70 I HA -0.195 3.975 4.170 0.000 0.000 0.251 70 I C 1.779 177.895 176.117 -0.002 0.000 1.133 70 I CA 1.562 62.861 61.300 -0.003 0.000 1.413 70 I CB 0.133 38.129 38.000 -0.007 0.000 1.073 70 I HN 0.308 nan 8.210 nan 0.000 0.424 71 K N 0.153 120.552 120.400 -0.001 0.000 2.358 71 K HA 0.013 4.333 4.320 0.000 0.000 0.197 71 K C 1.644 178.244 176.600 0.001 0.000 1.025 71 K CA -0.023 56.263 56.287 -0.001 0.000 1.104 71 K CB 0.110 32.609 32.500 -0.002 0.000 0.855 71 K HN 0.294 nan 8.250 nan 0.000 0.531 72 K N 2.176 122.578 120.400 0.003 0.000 1.969 72 K HA -0.167 4.153 4.320 0.000 0.000 0.220 72 K C 1.045 177.647 176.600 0.003 0.000 1.040 72 K CA 1.924 58.213 56.287 0.004 0.000 0.981 72 K CB -0.094 32.410 32.500 0.006 0.000 0.746 72 K HN -0.136 nan 8.250 nan 0.000 0.444 73 D N -0.476 119.926 120.400 0.004 0.000 2.349 73 D HA 0.092 4.733 4.640 0.000 0.000 0.224 73 D C 0.033 176.335 176.300 0.002 0.000 1.029 73 D CA 0.973 54.975 54.000 0.003 0.000 0.879 73 D CB 0.182 40.985 40.800 0.004 0.000 0.906 73 D HN 0.667 nan 8.370 nan 0.000 0.528 74 G N 0.811 109.612 108.800 0.002 0.000 2.289 74 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 74 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 74 G C 0.353 175.253 174.900 0.001 0.000 1.089 74 G CA 0.129 45.230 45.100 0.001 0.000 0.939 74 G HN 0.227 nan 8.290 nan 0.000 0.499 75 V N 0.027 119.941 119.914 0.001 0.000 2.583 75 V HA 0.227 4.347 4.120 0.000 0.000 0.302 75 V C 1.281 177.374 176.094 -0.000 0.000 1.033 75 V CA 1.129 63.429 62.300 0.001 0.000 1.194 75 V CB 1.279 33.103 31.823 0.001 0.000 0.879 75 V HN 0.604 nan 8.190 nan 0.000 0.482 76 S N 6.441 122.141 115.700 -0.000 0.000 2.592 76 S HA 0.479 4.949 4.470 0.000 0.000 0.305 76 S C -0.203 174.396 174.600 -0.001 0.000 1.118 76 S CA -0.604 57.596 58.200 -0.001 0.000 1.075 76 S CB -0.308 62.891 63.200 -0.000 0.000 1.107 76 S HN 0.545 nan 8.310 nan 0.000 0.503 77 L N 4.754 125.976 121.223 -0.002 0.000 2.349 77 L HA 0.345 4.685 4.340 0.000 0.000 0.275 77 L C 0.669 177.538 176.870 -0.002 0.000 1.115 77 L CA -0.884 53.955 54.840 -0.002 0.000 0.820 77 L CB 0.452 42.509 42.059 -0.003 0.000 1.135 77 L HN 0.602 nan 8.230 nan 0.000 0.445 78 N N 1.217 119.916 118.700 -0.002 0.000 2.424 78 N HA -0.038 4.702 4.740 0.000 0.000 0.257 78 N C 0.606 176.115 175.510 -0.002 0.000 1.250 78 N CA -0.452 52.597 53.050 -0.002 0.000 0.946 78 N CB 0.544 39.031 38.487 -0.001 0.000 1.175 78 N HN 0.634 nan 8.380 nan 0.000 0.477 79 E N 0.700 120.898 120.200 -0.002 0.000 2.086 79 E HA -0.378 3.972 4.350 0.000 0.000 0.205 79 E C 0.984 177.582 176.600 -0.003 0.000 1.027 79 E CA 1.876 58.275 56.400 -0.003 0.000 0.830 79 E CB -0.224 29.475 29.700 -0.002 0.000 0.751 79 E HN 0.712 nan 8.360 nan 0.000 0.456 80 N N -0.561 118.138 118.700 -0.002 0.000 2.205 80 N HA -0.203 4.537 4.740 0.000 0.000 0.186 80 N C 1.988 177.497 175.510 -0.002 0.000 1.015 80 N CA 1.179 54.228 53.050 -0.002 0.000 0.862 80 N CB -0.059 38.427 38.487 -0.001 0.000 0.986 80 N HN 0.306 nan 8.380 nan 0.000 0.429 81 Q N 0.205 120.003 119.800 -0.002 0.000 2.096 81 Q HA -0.018 4.322 4.340 0.000 0.000 0.197 81 Q C 2.241 178.238 176.000 -0.005 0.000 0.964 81 Q CA 1.289 57.091 55.803 -0.003 0.000 0.838 81 Q CB 0.194 28.930 28.738 -0.002 0.000 0.906 81 Q HN 0.371 nan 8.270 nan 0.000 0.444 82 S N 1.100 116.797 115.700 -0.005 0.000 2.402 82 S HA -0.098 4.372 4.470 0.000 0.000 0.229 82 S C 1.668 176.263 174.600 -0.008 0.000 1.021 82 S CA 0.834 59.029 58.200 -0.008 0.000 0.974 82 S CB -0.117 63.079 63.200 -0.007 0.000 0.800 82 S HN 0.220 nan 8.310 nan 0.000 0.484 83 K N 0.855 121.251 120.400 -0.007 0.000 2.155 83 K HA 0.077 4.397 4.320 0.000 0.000 0.203 83 K C 2.108 178.704 176.600 -0.007 0.000 1.052 83 K CA 0.603 56.886 56.287 -0.007 0.000 0.948 83 K CB -0.061 32.436 32.500 -0.005 0.000 0.728 83 K HN 0.099 nan 8.250 nan 0.000 0.448 84 K N 1.308 121.704 120.400 -0.006 0.000 2.097 84 K HA -0.028 4.292 4.320 0.000 0.000 0.205 84 K C 2.082 178.677 176.600 -0.009 0.000 1.050 84 K CA 0.857 57.141 56.287 -0.006 0.000 0.938 84 K CB -0.281 32.217 32.500 -0.004 0.000 0.718 84 K HN 0.148 nan 8.250 nan 0.000 0.442 85 L N 0.771 121.987 121.223 -0.012 0.000 2.005 85 L HA -0.202 4.138 4.340 0.000 0.000 0.207 85 L C 2.343 179.201 176.870 -0.021 0.000 1.072 85 L CA 1.459 56.288 54.840 -0.018 0.000 0.744 85 L CB -0.282 41.766 42.059 -0.019 0.000 0.895 85 L HN 0.179 nan 8.230 nan 0.000 0.433 86 K N -0.244 120.146 120.400 -0.018 0.000 2.103 86 K HA -0.267 4.053 4.320 0.000 0.000 0.207 86 K C 1.903 178.493 176.600 -0.016 0.000 1.048 86 K CA 1.650 57.927 56.287 -0.017 0.000 0.930 86 K CB -0.160 32.331 32.500 -0.013 0.000 0.716 86 K HN 0.357 nan 8.250 nan 0.000 0.444 87 E N 1.093 121.286 120.200 -0.013 0.000 2.204 87 E HA -0.191 4.159 4.350 0.000 0.000 0.194 87 E C 1.975 178.568 176.600 -0.012 0.000 0.989 87 E CA 0.521 56.914 56.400 -0.010 0.000 0.824 87 E CB 0.090 29.785 29.700 -0.007 0.000 0.756 87 E HN 0.126 nan 8.360 nan 0.000 0.477 88 L N 0.326 121.539 121.223 -0.016 0.000 2.023 88 L HA -0.067 4.273 4.340 0.000 0.000 0.205 88 L C 2.207 179.061 176.870 -0.026 0.000 1.073 88 L CA 1.571 56.400 54.840 -0.020 0.000 0.745 88 L CB -0.453 41.591 42.059 -0.025 0.000 0.900 88 L HN 0.164 nan 8.230 nan 0.000 0.435 89 M N -0.309 119.271 119.600 -0.033 0.000 2.149 89 M HA -0.161 4.319 4.480 0.000 0.000 0.261 89 M C 2.557 178.842 176.300 -0.025 0.000 1.064 89 M CA 1.834 57.112 55.300 -0.036 0.000 1.102 89 M CB -1.070 31.507 32.600 -0.038 0.000 1.369 89 M HN 0.560 nan 8.290 nan 0.000 0.408 90 S N -0.238 115.451 115.700 -0.019 0.000 2.465 90 S HA -0.117 4.353 4.470 0.000 0.000 0.241 90 S C 1.894 176.487 174.600 -0.011 0.000 1.000 90 S CA 0.899 59.091 58.200 -0.014 0.000 0.964 90 S CB -0.695 62.498 63.200 -0.011 0.000 0.763 90 S HN 0.545 nan 8.310 nan 0.000 0.512 91 I N 1.413 121.976 120.570 -0.012 0.000 2.315 91 I HA -0.034 4.136 4.170 0.000 0.000 0.248 91 I C 1.167 177.280 176.117 -0.007 0.000 1.117 91 I CA 0.891 62.186 61.300 -0.007 0.000 1.404 91 I CB -0.301 37.695 38.000 -0.006 0.000 1.071 91 I HN 0.658 nan 8.210 nan 0.000 0.419 92 S N 0.000 115.693 115.700 -0.012 0.000 2.498 92 S HA 0.000 4.470 4.470 0.000 0.000 0.327 92 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 92 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517