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 1p78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PP 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 N N 3.357 122.061 118.700 0.007 0.000 2.530 2 N HA 0.440 5.180 4.740 -0.000 0.000 0.283 2 N C 0.301 175.810 175.510 -0.001 0.000 1.238 2 N CA -0.724 52.328 53.050 0.004 0.000 0.971 2 N CB 0.729 39.218 38.487 0.002 0.000 1.195 2 N HN 0.720 nan 8.380 nan 0.000 0.583 3 K N -0.548 119.849 120.400 -0.005 0.000 2.001 3 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 3 K C 1.864 178.456 176.600 -0.013 0.000 1.050 3 K CA 2.104 58.384 56.287 -0.012 0.000 0.934 3 K CB -1.080 31.412 32.500 -0.014 0.000 0.718 3 K HN 0.696 nan 8.250 nan 0.000 0.443 4 G N 0.756 109.549 108.800 -0.010 0.000 2.529 4 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 4 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 4 G C 1.237 176.131 174.900 -0.010 0.000 1.177 4 G CA 1.405 46.499 45.100 -0.010 0.000 0.773 4 G HN 0.503 nan 8.290 nan 0.000 0.573 5 E N -0.436 119.760 120.200 -0.007 0.000 2.077 5 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 5 E C 2.388 178.983 176.600 -0.009 0.000 0.989 5 E CA 0.765 57.162 56.400 -0.006 0.000 0.800 5 E CB -0.194 29.505 29.700 -0.002 0.000 0.746 5 E HN 0.325 nan 8.360 nan 0.000 0.452 6 L N 0.595 121.812 121.223 -0.011 0.000 1.989 6 L HA -0.187 4.152 4.340 -0.000 0.000 0.211 6 L C 2.197 179.053 176.870 -0.023 0.000 1.071 6 L CA 1.512 56.341 54.840 -0.017 0.000 0.749 6 L CB -0.588 41.459 42.059 -0.020 0.000 0.890 6 L HN -0.021 nan 8.230 nan 0.000 0.431 7 V N 0.247 120.148 119.914 -0.022 0.000 2.282 7 V HA -0.375 3.744 4.120 -0.000 0.000 0.249 7 V C 2.352 178.435 176.094 -0.019 0.000 1.057 7 V CA 2.069 64.355 62.300 -0.023 0.000 1.032 7 V CB -1.071 30.739 31.823 -0.021 0.000 0.645 7 V HN 0.459 nan 8.190 nan 0.000 0.447 8 D N 0.721 121.112 120.400 -0.015 0.000 2.103 8 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 8 D C 2.227 178.519 176.300 -0.014 0.000 0.997 8 D CA 1.982 55.974 54.000 -0.013 0.000 0.833 8 D CB -0.666 40.129 40.800 -0.009 0.000 0.961 8 D HN 0.461 nan 8.370 nan 0.000 0.447 9 A N 0.408 123.219 122.820 -0.014 0.000 1.940 9 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 9 A C 2.509 180.081 177.584 -0.019 0.000 1.176 9 A CA 1.463 53.491 52.037 -0.015 0.000 0.631 9 A CB -0.698 18.293 19.000 -0.015 0.000 0.814 9 A HN 0.171 nan 8.150 nan 0.000 0.446 10 V N -0.339 119.561 119.914 -0.024 0.000 2.283 10 V HA -0.184 3.935 4.120 -0.000 0.000 0.243 10 V C 3.053 179.133 176.094 -0.024 0.000 1.039 10 V CA 1.698 63.981 62.300 -0.028 0.000 1.016 10 V CB -1.337 30.464 31.823 -0.036 0.000 0.650 10 V HN 0.608 nan 8.190 nan 0.000 0.449 11 A N -0.321 122.487 122.820 -0.021 0.000 1.971 11 A HA -0.322 3.998 4.320 -0.000 0.000 0.222 11 A C 2.166 179.741 177.584 -0.015 0.000 1.182 11 A CA 2.358 54.385 52.037 -0.018 0.000 0.649 11 A CB -0.502 18.488 19.000 -0.015 0.000 0.818 11 A HN 0.673 nan 8.150 nan 0.000 0.458 12 E N -0.659 119.532 120.200 -0.015 0.000 2.046 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 12 E C 2.109 178.702 176.600 -0.013 0.000 0.982 12 E CA 1.155 57.548 56.400 -0.012 0.000 0.800 12 E CB -0.162 29.531 29.700 -0.011 0.000 0.756 12 E HN 0.611 nan 8.360 nan 0.000 0.449 13 K N 0.242 120.632 120.400 -0.015 0.000 2.097 13 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 13 K C 1.931 178.522 176.600 -0.015 0.000 1.050 13 K CA 1.116 57.394 56.287 -0.015 0.000 0.938 13 K CB 0.074 32.563 32.500 -0.019 0.000 0.718 13 K HN 0.014 nan 8.250 nan 0.000 0.442 14 A N 0.208 123.017 122.820 -0.018 0.000 2.035 14 A HA 0.111 4.431 4.320 -0.000 0.000 0.208 14 A C 0.125 177.700 177.584 -0.014 0.000 1.206 14 A CA 0.136 52.163 52.037 -0.017 0.000 0.773 14 A CB 0.446 19.433 19.000 -0.022 0.000 0.878 14 A HN 0.100 nan 8.150 nan 0.000 0.469 15 S N -1.259 114.432 115.700 -0.014 0.000 3.880 15 S HA -0.009 4.461 4.470 -0.000 0.000 0.658 15 S C -0.264 174.328 174.600 -0.012 0.000 0.597 15 S CA 0.271 58.464 58.200 -0.012 0.000 1.420 15 S CB -2.430 60.764 63.200 -0.010 0.000 0.821 15 S HN 1.927 nan 8.310 nan 0.000 0.914 16 V N -1.437 118.469 119.914 -0.013 0.000 3.109 16 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 16 V C 0.264 176.351 176.094 -0.013 0.000 1.389 16 V CA -0.565 61.727 62.300 -0.013 0.000 1.034 16 V CB 1.383 33.197 31.823 -0.016 0.000 1.105 16 V HN 0.640 nan 8.190 nan 0.000 0.477 17 T N -0.385 114.161 114.554 -0.013 0.000 2.934 17 T HA 0.436 4.785 4.350 -0.000 0.000 0.283 17 T C 0.717 175.409 174.700 -0.014 0.000 1.005 17 T CA -0.410 61.683 62.100 -0.012 0.000 1.041 17 T CB 1.749 70.611 68.868 -0.011 0.000 1.042 17 T HN 0.746 nan 8.240 nan 0.000 0.505 18 K N 0.788 121.181 120.400 -0.013 0.000 2.001 18 K HA -0.184 4.135 4.320 -0.000 0.000 0.214 18 K C 2.300 178.892 176.600 -0.014 0.000 1.050 18 K CA 1.501 57.780 56.287 -0.013 0.000 0.934 18 K CB -0.168 32.325 32.500 -0.011 0.000 0.718 18 K HN 0.529 nan 8.250 nan 0.000 0.443 19 K N 1.207 121.600 120.400 -0.013 0.000 2.074 19 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 19 K C 2.278 178.869 176.600 -0.015 0.000 1.048 19 K CA 1.881 58.160 56.287 -0.013 0.000 0.926 19 K CB 0.001 32.494 32.500 -0.011 0.000 0.713 19 K HN 0.168 nan 8.250 nan 0.000 0.444 20 Q N -0.236 119.554 119.800 -0.015 0.000 1.941 20 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 20 Q C 1.949 177.937 176.000 -0.020 0.000 0.982 20 Q CA 1.778 57.571 55.803 -0.017 0.000 0.839 20 Q CB -0.292 28.437 28.738 -0.015 0.000 0.904 20 Q HN 0.372 nan 8.270 nan 0.000 0.427 21 A N 1.202 124.009 122.820 -0.021 0.000 1.917 21 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 21 A C 1.964 179.531 177.584 -0.028 0.000 1.182 21 A CA 2.029 54.051 52.037 -0.026 0.000 0.633 21 A CB -1.178 17.806 19.000 -0.025 0.000 0.819 21 A HN 0.745 nan 8.150 nan 0.000 0.448 22 D N -0.032 120.353 120.400 -0.025 0.000 2.087 22 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 22 D C 2.192 178.476 176.300 -0.027 0.000 0.993 22 D CA 1.714 55.698 54.000 -0.025 0.000 0.828 22 D CB -0.222 40.565 40.800 -0.021 0.000 0.968 22 D HN 0.327 nan 8.370 nan 0.000 0.448 23 A N 0.597 123.403 122.820 -0.024 0.000 1.927 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 23 A C 2.644 180.211 177.584 -0.028 0.000 1.185 23 A CA 2.240 54.263 52.037 -0.024 0.000 0.639 23 A CB -0.897 18.091 19.000 -0.020 0.000 0.820 23 A HN 0.297 nan 8.150 nan 0.000 0.451 24 V N -0.554 119.342 119.914 -0.030 0.000 2.323 24 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 24 V C 2.448 178.516 176.094 -0.044 0.000 1.041 24 V CA 1.695 63.974 62.300 -0.035 0.000 1.025 24 V CB -0.900 30.903 31.823 -0.034 0.000 0.656 24 V HN 0.600 nan 8.190 nan 0.000 0.451 25 L N 0.213 121.407 121.223 -0.048 0.000 2.012 25 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 25 L C 2.435 179.268 176.870 -0.061 0.000 1.073 25 L CA 2.596 57.400 54.840 -0.060 0.000 0.748 25 L CB -1.022 41.003 42.059 -0.058 0.000 0.891 25 L HN 0.329 nan 8.230 nan 0.000 0.431 26 T N 0.120 114.645 114.554 -0.049 0.000 2.607 26 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 26 T C 1.929 176.600 174.700 -0.049 0.000 1.049 26 T CA 1.906 63.978 62.100 -0.046 0.000 1.162 26 T CB -0.782 68.065 68.868 -0.035 0.000 0.863 26 T HN 0.611 nan 8.240 nan 0.000 0.424 27 A N 1.539 124.333 122.820 -0.043 0.000 1.915 27 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 27 A C 2.627 180.180 177.584 -0.052 0.000 1.198 27 A CA 2.614 54.626 52.037 -0.041 0.000 0.647 27 A CB -1.319 17.660 19.000 -0.035 0.000 0.825 27 A HN 0.591 nan 8.150 nan 0.000 0.456 28 A N -0.707 122.077 122.820 -0.061 0.000 1.898 28 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 28 A C 2.201 179.723 177.584 -0.102 0.000 1.181 28 A CA 1.472 53.462 52.037 -0.077 0.000 0.620 28 A CB -0.571 18.378 19.000 -0.085 0.000 0.819 28 A HN 0.497 nan 8.150 nan 0.000 0.442 29 L N -0.695 120.465 121.223 -0.104 0.000 2.046 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 29 L C 2.587 179.390 176.870 -0.112 0.000 1.077 29 L CA 1.731 56.496 54.840 -0.125 0.000 0.747 29 L CB -0.712 41.287 42.059 -0.099 0.000 0.896 29 L HN 0.497 nan 8.230 nan 0.000 0.432 30 E N -0.501 119.652 120.200 -0.078 0.000 2.106 30 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 30 E C 2.095 178.659 176.600 -0.060 0.000 0.984 30 E CA 1.581 57.944 56.400 -0.061 0.000 0.806 30 E CB -0.116 29.558 29.700 -0.044 0.000 0.750 30 E HN 0.430 nan 8.360 nan 0.000 0.458 31 T N 1.612 116.129 114.554 -0.061 0.000 2.746 31 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 31 T C 1.992 176.653 174.700 -0.066 0.000 1.039 31 T CA 0.824 62.892 62.100 -0.052 0.000 1.142 31 T CB -0.184 68.658 68.868 -0.044 0.000 0.866 31 T HN 0.097 nan 8.240 nan 0.000 0.444 32 I N 0.661 121.164 120.570 -0.110 0.000 2.099 32 I HA -0.191 3.978 4.170 -0.000 0.000 0.239 32 I C 2.336 178.375 176.117 -0.130 0.000 1.066 32 I CA 1.488 62.689 61.300 -0.164 0.000 1.324 32 I CB -0.414 37.380 38.000 -0.343 0.000 1.037 32 I HN 0.211 nan 8.210 nan 0.000 0.401 33 I N 0.336 120.830 120.570 -0.126 0.000 2.118 33 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 33 I C 2.654 178.751 176.117 -0.034 0.000 1.070 33 I CA 1.384 62.640 61.300 -0.074 0.000 1.327 33 I CB -0.492 37.470 38.000 -0.064 0.000 1.034 33 I HN 0.278 nan 8.210 nan 0.000 0.405 34 E N 0.871 121.052 120.200 -0.033 0.000 2.049 34 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 34 E C 2.281 178.878 176.600 -0.005 0.000 1.007 34 E CA 1.715 58.105 56.400 -0.016 0.000 0.809 34 E CB -0.530 29.159 29.700 -0.018 0.000 0.749 34 E HN 0.546 nan 8.360 nan 0.000 0.450 35 A N 0.916 123.732 122.820 -0.006 0.000 1.877 35 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 35 A C 2.677 180.278 177.584 0.028 0.000 1.186 35 A CA 1.778 53.822 52.037 0.012 0.000 0.620 35 A CB -0.798 18.212 19.000 0.016 0.000 0.822 35 A HN 0.145 nan 8.150 nan 0.000 0.443 36 V N 0.072 120.007 119.914 0.034 0.000 2.287 36 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 36 V C 2.781 178.904 176.094 0.047 0.000 1.053 36 V CA 2.403 64.740 62.300 0.061 0.000 1.027 36 V CB -0.942 30.933 31.823 0.087 0.000 0.646 36 V HN 0.564 nan 8.190 nan 0.000 0.447 37 S N 0.711 116.429 115.700 0.030 0.000 2.399 37 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 37 S C 1.918 176.531 174.600 0.021 0.000 1.022 37 S CA 1.605 59.819 58.200 0.024 0.000 0.983 37 S CB -0.356 62.853 63.200 0.014 0.000 0.803 37 S HN 0.793 nan 8.310 nan 0.000 0.480 38 S N 0.373 116.085 115.700 0.019 0.000 2.671 38 S HA 0.391 4.861 4.470 -0.000 0.000 0.220 38 S C 1.251 175.864 174.600 0.022 0.000 0.951 38 S CA 0.486 58.696 58.200 0.017 0.000 0.932 38 S CB -0.215 62.993 63.200 0.013 0.000 0.777 38 S HN 0.753 nan 8.310 nan 0.000 0.508 39 G N 0.460 109.277 108.800 0.028 0.000 2.143 39 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 39 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 39 G C -0.329 174.592 174.900 0.036 0.000 0.981 39 G CA 0.105 45.224 45.100 0.031 0.000 0.665 39 G HN 0.626 nan 8.290 nan 0.000 0.528 40 D N 0.099 120.523 120.400 0.041 0.000 2.193 40 D HA 0.505 5.145 4.640 -0.000 0.000 0.249 40 D C 0.305 176.646 176.300 0.069 0.000 1.034 40 D CA -0.497 53.531 54.000 0.047 0.000 0.902 40 D CB 0.823 41.647 40.800 0.041 0.000 1.182 40 D HN 0.163 nan 8.370 nan 0.000 0.436 41 K N 1.986 122.429 120.400 0.072 0.000 2.312 41 K HA 0.299 4.619 4.320 -0.000 0.000 0.287 41 K C -0.946 175.727 176.600 0.121 0.000 1.062 41 K CA -0.599 55.747 56.287 0.099 0.000 0.934 41 K CB 0.694 33.237 32.500 0.073 0.000 1.027 41 K HN 0.183 nan 8.250 nan 0.000 0.478 42 V N 4.330 124.355 119.914 0.186 0.000 2.432 42 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 42 V C 0.077 176.326 176.094 0.257 0.000 1.046 42 V CA -0.266 62.159 62.300 0.209 0.000 0.945 42 V CB 1.307 33.266 31.823 0.225 0.000 0.992 42 V HN 0.786 nan 8.190 nan 0.000 0.471 43 T N 7.273 121.937 114.554 0.183 0.000 2.794 43 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 43 T C -0.365 174.449 174.700 0.189 0.000 0.987 43 T CA -0.278 61.924 62.100 0.170 0.000 0.993 43 T CB 0.768 69.697 68.868 0.103 0.000 0.939 43 T HN 0.423 nan 8.240 nan 0.000 0.449 44 L N 3.456 124.821 121.223 0.237 0.000 2.485 44 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 44 L C 0.142 177.145 176.870 0.223 0.000 0.998 44 L CA -1.011 53.971 54.840 0.236 0.000 0.883 44 L CB 1.545 43.803 42.059 0.330 0.000 1.196 44 L HN 0.391 nan 8.230 nan 0.000 0.443 45 V N 4.265 124.265 119.914 0.143 0.000 2.584 45 V HA 0.224 4.344 4.120 -0.000 0.000 0.303 45 V C 1.365 177.544 176.094 0.142 0.000 1.035 45 V CA 2.137 64.506 62.300 0.115 0.000 1.172 45 V CB 0.452 32.320 31.823 0.075 0.000 0.896 45 V HN 1.040 nan 8.190 nan 0.000 0.486 46 G N 5.555 114.435 108.800 0.134 0.000 2.454 46 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.225 46 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.225 46 G C 0.649 175.687 174.900 0.230 0.000 1.138 46 G CA 0.906 46.094 45.100 0.147 0.000 0.667 46 G HN 1.099 nan 8.290 nan 0.000 0.512 47 F N 2.233 122.268 119.950 0.143 0.000 2.147 47 F HA 0.456 4.983 4.527 -0.000 0.000 0.291 47 F C 1.536 177.564 175.800 0.381 0.000 1.093 47 F CA 2.838 60.986 58.000 0.246 0.000 1.263 47 F CB 0.367 39.485 39.000 0.196 0.000 1.036 47 F HN 1.190 nan 8.300 nan 0.000 0.481 48 G N -0.546 108.433 108.800 0.299 0.000 2.368 48 G HA2 0.337 4.297 3.960 -0.000 0.000 0.302 48 G HA3 0.337 4.297 3.960 -0.000 0.000 0.302 48 G C -1.576 173.375 174.900 0.085 0.000 1.329 48 G CA -0.449 44.621 45.100 -0.050 0.000 0.935 48 G HN 0.595 nan 8.290 nan 0.000 0.590 49 S N -1.140 114.429 115.700 -0.219 0.000 2.607 49 S HA 0.898 5.367 4.470 -0.000 0.000 0.303 49 S C -1.079 173.443 174.600 -0.130 0.000 1.086 49 S CA -0.816 57.374 58.200 -0.016 0.000 0.995 49 S CB 2.002 65.190 63.200 -0.020 0.000 1.084 49 S HN 0.814 nan 8.310 nan 0.000 0.507 50 F N 0.731 120.814 119.950 0.221 0.000 2.532 50 F HA 0.656 5.183 4.527 -0.000 0.000 0.321 50 F C 0.363 176.233 175.800 0.116 0.000 1.089 50 F CA -0.454 57.679 58.000 0.222 0.000 0.926 50 F CB 2.104 41.244 39.000 0.234 0.000 1.168 50 F HN 0.912 nan 8.300 nan 0.000 0.459 51 E N -0.250 120.102 120.200 0.253 0.000 2.430 51 E HA 0.533 4.882 4.350 -0.000 0.000 0.279 51 E C -1.662 175.017 176.600 0.132 0.000 1.003 51 E CA -1.192 55.300 56.400 0.154 0.000 0.801 51 E CB 1.928 31.678 29.700 0.085 0.000 1.313 51 E HN 0.349 nan 8.360 nan 0.000 0.459 52 S N 0.227 115.984 115.700 0.095 0.000 2.554 52 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 52 S C -0.649 173.983 174.600 0.053 0.000 1.242 52 S CA -0.593 57.651 58.200 0.074 0.000 1.051 52 S CB 0.433 63.669 63.200 0.060 0.000 0.986 52 S HN 0.445 nan 8.310 nan 0.000 0.502 53 R N 2.377 122.904 120.500 0.045 0.000 2.621 53 R HA 0.369 4.709 4.340 -0.000 0.000 0.292 53 R C -0.771 175.543 176.300 0.024 0.000 0.969 53 R CA -0.907 55.211 56.100 0.030 0.000 0.887 53 R CB 1.340 31.655 30.300 0.024 0.000 1.180 53 R HN 0.627 nan 8.270 nan 0.000 0.450 54 E N 2.757 122.968 120.200 0.018 0.000 2.354 54 E HA 0.167 4.517 4.350 -0.000 0.000 0.269 54 E C -0.230 176.377 176.600 0.012 0.000 1.036 54 E CA -0.025 56.384 56.400 0.015 0.000 0.876 54 E CB 1.018 30.725 29.700 0.012 0.000 1.009 54 E HN 0.192 nan 8.360 nan 0.000 0.416 55 R N 2.366 122.873 120.500 0.012 0.000 2.476 55 R HA 0.294 4.634 4.340 -0.000 0.000 0.305 55 R C -0.006 176.299 176.300 0.008 0.000 0.965 55 R CA -0.640 55.465 56.100 0.009 0.000 0.867 55 R CB 1.763 32.069 30.300 0.011 0.000 1.176 55 R HN 0.336 nan 8.270 nan 0.000 0.447 56 K N 1.160 121.563 120.400 0.006 0.000 2.219 56 K HA 0.280 4.599 4.320 -0.000 0.000 0.258 56 K C 0.306 176.909 176.600 0.005 0.000 1.008 56 K CA -0.126 56.164 56.287 0.005 0.000 0.928 56 K CB 0.740 33.242 32.500 0.003 0.000 0.983 56 K HN 0.639 nan 8.250 nan 0.000 0.484 57 A N 2.741 125.564 122.820 0.004 0.000 2.531 57 A HA 0.031 4.351 4.320 -0.000 0.000 0.236 57 A C -0.035 177.551 177.584 0.003 0.000 1.062 57 A CA 0.365 52.404 52.037 0.004 0.000 0.760 57 A CB 0.029 19.031 19.000 0.004 0.000 0.995 57 A HN 0.851 nan 8.150 nan 0.000 0.501 58 R N 1.745 122.247 120.500 0.003 0.000 2.698 58 R HA 0.535 4.875 4.340 -0.000 0.000 0.275 58 R C -1.226 175.076 176.300 0.002 0.000 1.001 58 R CA -0.781 55.320 56.100 0.002 0.000 0.896 58 R CB 1.363 31.664 30.300 0.002 0.000 1.218 58 R HN 0.672 nan 8.270 nan 0.000 0.462 59 E N 0.622 120.823 120.200 0.002 0.000 2.338 59 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 59 E C -0.154 176.447 176.600 0.001 0.000 1.029 59 E CA -0.002 56.399 56.400 0.001 0.000 0.872 59 E CB 1.486 31.187 29.700 0.001 0.000 1.015 59 E HN 0.685 nan 8.360 nan 0.000 0.417 60 G N 2.446 111.247 108.800 0.002 0.000 3.251 60 G HA2 0.603 4.563 3.960 -0.000 0.000 0.248 60 G HA3 0.603 4.563 3.960 -0.000 0.000 0.248 60 G C -1.053 173.848 174.900 0.002 0.000 1.320 60 G CA -0.585 44.516 45.100 0.002 0.000 0.982 60 G HN 0.419 nan 8.290 nan 0.000 0.575 61 R N 0.085 120.586 120.500 0.002 0.000 2.548 61 R HA 0.194 4.534 4.340 -0.000 0.000 0.280 61 R C -1.258 175.043 176.300 0.002 0.000 1.061 61 R CA -0.763 55.337 56.100 0.001 0.000 0.915 61 R CB 1.506 31.807 30.300 0.001 0.000 1.210 61 R HN 0.545 nan 8.270 nan 0.000 0.442 62 N N 5.344 124.045 118.700 0.002 0.000 2.434 62 N HA 0.011 4.751 4.740 -0.000 0.000 0.268 62 N C -1.679 173.832 175.510 0.002 0.000 1.256 62 N CA -0.940 52.111 53.050 0.002 0.000 0.914 62 N CB 1.299 39.787 38.487 0.002 0.000 1.088 62 N HN 0.431 nan 8.380 nan 0.000 0.478 63 P HA -0.065 nan 4.420 nan 0.000 0.225 63 P C 0.670 177.971 177.300 0.001 0.000 1.156 63 P CA 0.876 63.977 63.100 0.001 0.000 0.787 63 P CB 0.619 32.320 31.700 0.002 0.000 0.802 64 K N -0.046 120.355 120.400 0.001 0.000 2.063 64 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 64 K C 2.158 178.758 176.600 0.001 0.000 1.039 64 K CA 2.038 58.326 56.287 0.001 0.000 0.957 64 K CB -1.575 30.926 32.500 0.002 0.000 0.764 64 K HN 0.248 nan 8.250 nan 0.000 0.447 65 T N -1.230 113.325 114.554 0.001 0.000 3.081 65 T HA 0.000 4.350 4.350 -0.000 0.000 0.255 65 T C 0.947 175.648 174.700 0.001 0.000 1.113 65 T CA 0.686 62.786 62.100 0.001 0.000 1.082 65 T CB -0.169 68.699 68.868 0.001 0.000 0.939 65 T HN 0.362 nan 8.240 nan 0.000 0.506 66 N N 0.678 119.379 118.700 0.001 0.000 2.900 66 N HA -0.193 4.547 4.740 -0.000 0.000 0.240 66 N C -0.815 174.696 175.510 0.001 0.000 0.953 66 N CA 0.806 53.856 53.050 0.001 0.000 0.950 66 N CB -1.245 37.242 38.487 0.001 0.000 1.102 66 N HN 0.720 nan 8.380 nan 0.000 0.593 67 E N 1.261 121.462 120.200 0.001 0.000 2.398 67 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 67 E C 0.225 176.825 176.600 0.001 0.000 1.046 67 E CA -0.056 56.345 56.400 0.001 0.000 0.908 67 E CB 0.670 30.370 29.700 0.001 0.000 0.963 67 E HN 0.104 nan 8.360 nan 0.000 0.431 68 K N 2.033 122.433 120.400 0.001 0.000 2.326 68 K HA 0.144 4.463 4.320 -0.000 0.000 0.275 68 K C -0.583 176.018 176.600 0.001 0.000 1.018 68 K CA 0.225 56.513 56.287 0.001 0.000 0.962 68 K CB 0.368 32.868 32.500 0.001 0.000 0.953 68 K HN 0.369 nan 8.250 nan 0.000 0.475 69 M N -0.104 119.497 119.600 0.002 0.000 2.716 69 M HA 0.496 4.976 4.480 -0.000 0.000 0.278 69 M C -1.067 175.234 176.300 0.002 0.000 1.281 69 M CA -0.666 54.636 55.300 0.002 0.000 0.814 69 M CB 1.542 34.143 32.600 0.002 0.000 1.719 69 M HN 0.404 nan 8.290 nan 0.000 0.457 70 E N 0.889 121.090 120.200 0.002 0.000 2.133 70 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 70 E C -1.415 175.187 176.600 0.003 0.000 0.930 70 E CA -0.547 55.854 56.400 0.003 0.000 0.770 70 E CB 1.029 30.731 29.700 0.002 0.000 1.104 70 E HN 0.751 nan 8.360 nan 0.000 0.403 71 I N 7.602 128.174 120.570 0.003 0.000 2.379 71 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 71 I C -1.859 174.260 176.117 0.005 0.000 1.063 71 I CA -1.960 59.342 61.300 0.004 0.000 1.351 71 I CB 0.545 38.548 38.000 0.004 0.000 1.410 71 I HN 0.358 nan 8.210 nan 0.000 0.505 72 P HA 0.076 nan 4.420 nan 0.000 0.272 72 P C -0.307 176.997 177.300 0.006 0.000 1.230 72 P CA -0.362 62.741 63.100 0.005 0.000 0.788 72 P CB 0.648 32.351 31.700 0.005 0.000 0.949 73 A N 1.613 124.437 122.820 0.006 0.000 2.555 73 A HA 0.371 4.691 4.320 -0.000 0.000 0.233 73 A C 0.674 178.264 177.584 0.009 0.000 1.060 73 A CA 0.870 52.911 52.037 0.007 0.000 0.759 73 A CB -0.637 18.367 19.000 0.007 0.000 0.995 73 A HN 0.657 nan 8.150 nan 0.000 0.506 74 T N 0.596 115.156 114.554 0.011 0.000 2.647 74 T HA 0.634 4.984 4.350 -0.000 0.000 0.295 74 T C -0.974 173.736 174.700 0.016 0.000 1.126 74 T CA -0.738 61.370 62.100 0.013 0.000 1.040 74 T CB 0.889 69.765 68.868 0.013 0.000 1.472 74 T HN 0.742 nan 8.240 nan 0.000 0.500 75 R N 0.821 121.332 120.500 0.019 0.000 2.599 75 R HA 0.695 5.034 4.340 -0.000 0.000 0.295 75 R C -1.005 175.312 176.300 0.030 0.000 0.963 75 R CA -0.868 55.247 56.100 0.024 0.000 0.883 75 R CB 2.046 32.361 30.300 0.025 0.000 1.171 75 R HN 0.530 nan 8.270 nan 0.000 0.450 76 V N -0.096 119.839 119.914 0.035 0.000 2.680 76 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 76 V C -2.536 173.596 176.094 0.064 0.000 1.052 76 V CA -2.900 59.427 62.300 0.045 0.000 0.908 76 V CB 1.831 33.678 31.823 0.040 0.000 1.001 76 V HN 0.608 nan 8.190 nan 0.000 0.431 77 P HA 0.480 nan 4.420 nan 0.000 0.271 77 P C -0.560 176.823 177.300 0.138 0.000 1.216 77 P CA 0.240 63.415 63.100 0.125 0.000 0.776 77 P CB 1.313 33.095 31.700 0.136 0.000 0.881 78 A N 2.992 125.911 122.820 0.166 0.000 2.449 78 A HA 0.682 5.002 4.320 -0.000 0.000 0.302 78 A C -1.627 176.052 177.584 0.159 0.000 1.048 78 A CA -0.543 51.572 52.037 0.130 0.000 0.708 78 A CB 1.130 20.166 19.000 0.060 0.000 1.274 78 A HN 0.449 nan 8.150 nan 0.000 0.410 79 F N 1.687 121.569 119.950 -0.114 0.000 2.508 79 F HA 0.725 5.251 4.527 -0.000 0.000 0.325 79 F C -0.192 175.438 175.800 -0.284 0.000 1.090 79 F CA -0.562 57.228 58.000 -0.350 0.000 0.945 79 F CB 2.309 41.041 39.000 -0.447 0.000 1.156 79 F HN 0.374 nan 8.300 nan 0.000 0.463 80 S N 4.486 119.474 115.700 -1.186 0.000 2.707 80 S HA 0.715 5.185 4.470 -0.000 0.000 0.312 80 S C -0.507 173.304 174.600 -1.316 0.000 1.116 80 S CA -0.667 56.965 58.200 -0.947 0.000 1.078 80 S CB 1.212 64.123 63.200 -0.481 0.000 0.997 80 S HN 0.920 nan 8.310 nan 0.000 0.477 81 A N 2.809 124.947 122.820 -1.138 0.000 2.488 81 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 81 A C 0.938 178.268 177.584 -0.423 0.000 1.083 81 A CA -0.042 51.495 52.037 -0.834 0.000 0.768 81 A CB -0.209 18.404 19.000 -0.645 0.000 1.017 81 A HN 0.877 nan 8.150 nan 0.000 0.496 82 G N 0.713 109.384 108.800 -0.215 0.000 2.599 82 G HA2 0.306 4.266 3.960 -0.000 0.000 0.264 82 G HA3 0.306 4.266 3.960 -0.000 0.000 0.264 82 G C 0.853 175.746 174.900 -0.011 0.000 1.200 82 G CA 0.036 45.094 45.100 -0.070 0.000 0.896 82 G HN 0.939 nan 8.290 nan 0.000 0.536 83 K N -0.281 120.120 120.400 0.002 0.000 2.032 83 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 83 K C 2.392 179.024 176.600 0.054 0.000 1.048 83 K CA 1.396 57.690 56.287 0.011 0.000 0.927 83 K CB -0.282 32.221 32.500 0.006 0.000 0.712 83 K HN 0.315 nan 8.250 nan 0.000 0.441 84 L N 0.640 121.914 121.223 0.084 0.000 2.042 84 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 84 L C 2.067 179.041 176.870 0.173 0.000 1.076 84 L CA 1.671 56.574 54.840 0.105 0.000 0.749 84 L CB -0.762 41.357 42.059 0.099 0.000 0.893 84 L HN 0.222 nan 8.230 nan 0.000 0.432 85 F N 0.890 120.838 119.950 -0.005 0.000 2.075 85 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 85 F C 2.628 178.406 175.800 -0.037 0.000 1.113 85 F CA 1.754 59.736 58.000 -0.030 0.000 1.218 85 F CB -0.655 38.268 39.000 -0.127 0.000 0.984 85 F HN 0.123 nan 8.300 nan 0.000 0.472 86 R N 0.164 120.721 120.500 0.095 0.000 2.105 86 R HA -0.183 4.156 4.340 -0.000 0.000 0.239 86 R C 1.999 178.317 176.300 0.031 0.000 1.135 86 R CA 1.815 57.898 56.100 -0.027 0.000 0.967 86 R CB -0.568 29.686 30.300 -0.077 0.000 0.861 86 R HN 0.431 nan 8.270 nan 0.000 0.442 87 E N 0.093 120.329 120.200 0.060 0.000 2.285 87 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 87 E C 1.648 178.288 176.600 0.067 0.000 0.997 87 E CA 0.411 56.841 56.400 0.049 0.000 0.845 87 E CB 0.285 30.008 29.700 0.039 0.000 0.782 87 E HN 0.131 nan 8.360 nan 0.000 0.491 88 K N 0.354 120.820 120.400 0.109 0.000 2.167 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 88 K C 2.044 178.711 176.600 0.111 0.000 1.052 88 K CA 0.463 56.814 56.287 0.107 0.000 0.956 88 K CB -0.110 32.463 32.500 0.122 0.000 0.735 88 K HN 0.034 nan 8.250 nan 0.000 0.451 89 V N 0.928 120.921 119.914 0.132 0.000 2.488 89 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 89 V C 0.951 177.070 176.094 0.042 0.000 1.046 89 V CA 1.331 63.687 62.300 0.092 0.000 1.053 89 V CB -0.239 31.620 31.823 0.060 0.000 0.679 89 V HN 0.218 nan 8.190 nan 0.000 0.458 90 A N 0.585 123.422 122.820 0.028 0.000 2.763 90 A HA 0.647 4.967 4.320 -0.000 0.000 0.325 90 A C -2.850 174.744 177.584 0.016 0.000 1.209 90 A CA -1.327 50.718 52.037 0.013 0.000 0.764 90 A CB 0.348 19.345 19.000 -0.005 0.000 1.120 90 A HN 0.207 nan 8.150 nan 0.000 0.463 91 P HA 0.210 nan 4.420 nan 0.000 0.260 91 P C -1.941 175.366 177.300 0.011 0.000 1.185 91 P CA -0.002 63.110 63.100 0.019 0.000 0.763 91 P CB -0.010 31.702 31.700 0.020 0.000 0.776 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.102 63.100 0.004 0.000 0.800 92 P CB 0.000 31.702 31.700 0.004 0.000 0.726