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 3fs7_1_H DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 I N 0.908 121.470 120.570 -0.014 0.000 2.493 2 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 2 I C 2.259 178.418 176.117 0.070 0.000 1.160 2 I CA 2.258 63.571 61.300 0.022 0.000 1.445 2 I CB 0.217 38.206 38.000 -0.019 0.000 1.086 2 I HN 0.846 nan 8.210 nan 0.000 0.433 3 T N -2.929 111.660 114.554 0.059 0.000 3.163 3 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 3 T C 1.231 175.958 174.700 0.045 0.000 1.156 3 T CA 0.547 62.685 62.100 0.063 0.000 1.072 3 T CB -0.429 68.471 68.868 0.054 0.000 0.937 3 T HN 0.270 nan 8.240 nan 0.000 0.528 4 D N 0.991 121.414 120.400 0.038 0.000 2.269 4 D HA 0.154 4.794 4.640 -0.000 0.000 0.208 4 D C 1.683 178.006 176.300 0.039 0.000 0.963 4 D CA 0.632 54.651 54.000 0.032 0.000 0.864 4 D CB 0.141 40.956 40.800 0.026 0.000 0.936 4 D HN 0.493 nan 8.370 nan 0.000 0.505 5 I N -0.726 119.876 120.570 0.052 0.000 3.971 5 I HA 0.081 4.251 4.170 -0.000 0.000 0.303 5 I C 0.575 176.728 176.117 0.061 0.000 1.233 5 I CA 0.136 61.470 61.300 0.058 0.000 1.346 5 I CB 0.789 38.832 38.000 0.073 0.000 1.273 5 I HN -0.214 nan 8.210 nan 0.000 0.448 6 L N 0.191 121.461 121.223 0.079 0.000 2.334 6 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 6 L C 0.287 177.192 176.870 0.058 0.000 1.018 6 L CA -0.529 54.357 54.840 0.077 0.000 0.811 6 L CB 1.830 43.967 42.059 0.131 0.000 1.271 6 L HN -0.014 nan 8.230 nan 0.000 0.443 7 S N 0.450 116.169 115.700 0.032 0.000 2.545 7 S HA 0.362 4.832 4.470 -0.000 0.000 0.275 7 S C 0.936 175.549 174.600 0.022 0.000 1.299 7 S CA 0.008 58.220 58.200 0.019 0.000 1.048 7 S CB 1.586 64.786 63.200 -0.001 0.000 0.938 7 S HN 0.694 nan 8.310 nan 0.000 0.496 8 A N 5.335 128.172 122.820 0.029 0.000 1.930 8 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 8 A C 2.128 179.717 177.584 0.009 0.000 1.175 8 A CA 1.369 53.427 52.037 0.034 0.000 0.627 8 A CB -0.545 18.477 19.000 0.036 0.000 0.815 8 A HN 0.933 nan 8.150 nan 0.000 0.443 9 K N -0.380 120.018 120.400 -0.003 0.000 2.063 9 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 9 K C 1.536 178.111 176.600 -0.042 0.000 1.048 9 K CA 1.595 57.872 56.287 -0.017 0.000 0.928 9 K CB -0.212 32.279 32.500 -0.015 0.000 0.713 9 K HN 0.394 nan 8.250 nan 0.000 0.442 10 D N 0.761 121.128 120.400 -0.055 0.000 2.097 10 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 10 D C 1.880 178.076 176.300 -0.175 0.000 0.984 10 D CA 0.958 54.897 54.000 -0.102 0.000 0.826 10 D CB -0.159 40.586 40.800 -0.092 0.000 0.973 10 D HN 0.146 nan 8.370 nan 0.000 0.460 11 I N 0.902 121.380 120.570 -0.154 0.000 2.208 11 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 11 I C 2.401 178.421 176.117 -0.161 0.000 1.097 11 I CA 1.126 62.288 61.300 -0.230 0.000 1.363 11 I CB -0.113 37.850 38.000 -0.062 0.000 1.051 11 I HN 0.011 nan 8.210 nan 0.000 0.413 12 E N 0.062 120.221 120.200 -0.070 0.000 2.077 12 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 12 E C 2.291 178.864 176.600 -0.044 0.000 0.989 12 E CA 1.469 57.852 56.400 -0.029 0.000 0.800 12 E CB 0.023 29.718 29.700 -0.008 0.000 0.746 12 E HN 0.299 nan 8.360 nan 0.000 0.452 13 S N -0.625 115.029 115.700 -0.077 0.000 2.387 13 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 13 S C 1.954 176.496 174.600 -0.096 0.000 1.026 13 S CA 1.023 59.179 58.200 -0.074 0.000 0.972 13 S CB -0.158 62.994 63.200 -0.079 0.000 0.814 13 S HN 0.397 nan 8.310 nan 0.000 0.477 14 A N 1.279 123.979 122.820 -0.201 0.000 1.930 14 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 14 A C 2.154 179.741 177.584 0.004 0.000 1.175 14 A CA 1.165 53.041 52.037 -0.269 0.000 0.627 14 A CB -0.690 17.777 19.000 -0.889 0.000 0.815 14 A HN 0.564 nan 8.150 nan 0.000 0.443 15 L N -0.445 120.806 121.223 0.048 0.000 2.093 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 15 L C 2.814 179.755 176.870 0.119 0.000 1.085 15 L CA 1.335 56.279 54.840 0.174 0.000 0.755 15 L CB -0.365 41.773 42.059 0.132 0.000 0.904 15 L HN 0.321 nan 8.230 nan 0.000 0.435 16 S N -0.669 115.065 115.700 0.057 0.000 2.382 16 S HA -0.168 4.301 4.470 -0.000 0.000 0.228 16 S C 2.131 176.763 174.600 0.053 0.000 1.027 16 S CA 1.600 59.827 58.200 0.045 0.000 0.991 16 S CB -0.138 63.072 63.200 0.017 0.000 0.823 16 S HN 0.365 nan 8.310 nan 0.000 0.469 17 S N 0.662 116.392 115.700 0.050 0.000 2.453 17 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 17 S C 1.695 176.347 174.600 0.087 0.000 1.005 17 S CA 1.022 59.250 58.200 0.047 0.000 0.949 17 S CB -0.296 62.912 63.200 0.013 0.000 0.774 17 S HN 0.852 nan 8.310 nan 0.000 0.510 18 C N 0.912 120.305 119.300 0.155 0.000 2.647 18 C HA 0.435 4.894 4.460 -0.000 0.000 0.296 18 C C 1.840 176.935 174.990 0.175 0.000 1.403 18 C CA -0.894 58.247 59.018 0.205 0.000 1.781 18 C CB -1.499 26.466 27.740 0.376 0.000 2.464 18 C HN 0.515 nan 8.230 nan 0.000 0.559 19 Q N 2.071 121.943 119.800 0.121 0.000 2.096 19 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 19 Q C 1.298 177.349 176.000 0.085 0.000 0.982 19 Q CA 1.850 57.710 55.803 0.095 0.000 0.850 19 Q CB -0.048 28.730 28.738 0.068 0.000 0.901 19 Q HN 0.848 nan 8.270 nan 0.000 0.422 20 A N 0.495 123.363 122.820 0.079 0.000 2.371 20 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 20 A C -0.158 177.474 177.584 0.080 0.000 1.089 20 A CA 0.216 52.293 52.037 0.067 0.000 0.794 20 A CB 0.411 19.442 19.000 0.053 0.000 1.029 20 A HN 0.497 nan 8.150 nan 0.000 0.488 21 A N 2.045 124.905 122.820 0.066 0.000 2.531 21 A HA 0.408 4.727 4.320 -0.000 0.000 0.236 21 A C 0.542 178.172 177.584 0.076 0.000 1.062 21 A CA 0.639 52.718 52.037 0.069 0.000 0.760 21 A CB -0.210 18.820 19.000 0.051 0.000 0.995 21 A HN 1.081 nan 8.150 nan 0.000 0.501 22 D N 0.386 120.843 120.400 0.095 0.000 3.012 22 D HA -0.178 4.461 4.640 -0.000 0.000 0.222 22 D C 1.017 177.373 176.300 0.093 0.000 1.167 22 D CA 1.662 55.719 54.000 0.095 0.000 0.854 22 D CB -1.428 39.410 40.800 0.065 0.000 1.107 22 D HN 0.917 nan 8.370 nan 0.000 0.421 23 S N -1.167 114.603 115.700 0.118 0.000 2.523 23 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 23 S C 0.424 175.095 174.600 0.118 0.000 0.996 23 S CA -0.616 57.639 58.200 0.092 0.000 0.921 23 S CB 0.264 63.513 63.200 0.082 0.000 0.829 23 S HN 0.226 nan 8.310 nan 0.000 0.495 24 F N 4.465 124.438 119.950 0.039 0.000 2.471 24 F HA 0.552 5.079 4.527 -0.001 0.000 0.353 24 F C -0.224 175.568 175.800 -0.013 0.000 1.113 24 F CA -0.214 57.811 58.000 0.041 0.000 1.262 24 F CB 0.656 39.692 39.000 0.060 0.000 1.146 24 F HN 0.370 nan 8.300 nan 0.000 0.578 25 N N 4.478 122.533 118.700 -1.074 0.000 2.452 25 N HA 0.031 4.771 4.740 -0.000 0.000 0.277 25 N C -0.142 174.585 175.510 -1.304 0.000 1.078 25 N CA -0.626 51.811 53.050 -1.021 0.000 0.947 25 N CB 0.225 38.445 38.487 -0.446 0.000 1.655 25 N HN 0.723 nan 8.380 nan 0.000 0.490 26 Y N 2.405 121.902 120.300 -1.338 0.000 2.193 26 Y HA -0.062 4.488 4.550 -0.000 0.000 0.285 26 Y C 1.866 177.194 175.900 -0.954 0.000 1.166 26 Y CA 1.704 59.007 58.100 -1.328 0.000 1.181 26 Y CB -0.143 37.277 38.460 -1.733 0.000 0.976 26 Y HN 0.620 nan 8.280 nan 0.000 0.520 27 K N 0.332 119.662 120.400 -1.782 0.000 2.057 27 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 27 K C 2.242 178.524 176.600 -0.530 0.000 1.050 27 K CA 1.483 57.007 56.287 -1.271 0.000 0.935 27 K CB -0.190 31.635 32.500 -1.124 0.000 0.715 27 K HN 0.413 nan 8.250 nan 0.000 0.439 28 S N 0.314 115.746 115.700 -0.448 0.000 2.387 28 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 28 S C 1.495 176.030 174.600 -0.110 0.000 1.026 28 S CA 0.876 58.934 58.200 -0.237 0.000 0.972 28 S CB -0.296 62.772 63.200 -0.220 0.000 0.814 28 S HN 0.304 nan 8.310 nan 0.000 0.477 29 F N 1.742 121.553 119.950 -0.232 0.000 2.051 29 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 29 F C 1.827 177.757 175.800 0.217 0.000 1.122 29 F CA 1.377 59.384 58.000 0.011 0.000 1.201 29 F CB -0.354 38.721 39.000 0.125 0.000 0.978 29 F HN 0.086 nan 8.300 nan 0.000 0.472 30 F N 0.278 120.352 119.950 0.206 0.000 2.087 30 F HA -0.266 4.260 4.527 -0.000 0.000 0.299 30 F C 3.025 178.827 175.800 0.002 0.000 1.100 30 F CA 1.459 59.554 58.000 0.158 0.000 1.226 30 F CB -1.768 37.311 39.000 0.132 0.000 0.983 30 F HN 0.102 nan 8.300 nan 0.000 0.479 31 S N -0.699 115.081 115.700 0.133 0.000 2.348 31 S HA -0.193 4.277 4.470 -0.000 0.000 0.221 31 S C 2.157 176.735 174.600 -0.036 0.000 1.033 31 S CA 2.148 60.358 58.200 0.017 0.000 1.010 31 S CB -0.619 62.555 63.200 -0.044 0.000 0.891 31 S HN 0.413 nan 8.310 nan 0.000 0.442 32 T N 1.885 116.382 114.554 -0.095 0.000 2.759 32 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 32 T C 1.662 176.265 174.700 -0.162 0.000 1.042 32 T CA 1.600 63.610 62.100 -0.150 0.000 1.140 32 T CB -0.442 68.291 68.868 -0.226 0.000 0.864 32 T HN 0.567 nan 8.240 nan 0.000 0.455 33 V N -1.096 118.710 119.914 -0.180 0.000 3.649 33 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 33 V C 1.484 177.552 176.094 -0.044 0.000 1.281 33 V CA 0.137 62.356 62.300 -0.136 0.000 1.143 33 V CB -1.052 30.672 31.823 -0.165 0.000 0.892 33 V HN 0.493 nan 8.190 nan 0.000 0.441 34 G N 1.233 110.018 108.800 -0.025 0.000 2.249 34 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.273 34 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.273 34 G C 0.382 175.289 174.900 0.011 0.000 1.036 34 G CA 0.646 45.745 45.100 -0.002 0.000 0.824 34 G HN 0.761 nan 8.290 nan 0.000 0.504 35 L N 0.049 121.280 121.223 0.014 0.000 2.465 35 L HA 0.219 4.559 4.340 -0.000 0.000 0.224 35 L C 2.397 179.265 176.870 -0.004 0.000 1.145 35 L CA 2.463 57.291 54.840 -0.019 0.000 0.834 35 L CB -0.192 41.778 42.059 -0.148 0.000 0.944 35 L HN 0.237 nan 8.230 nan 0.000 0.451 36 S N -1.029 114.694 115.700 0.037 0.000 2.406 36 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 36 S C 1.720 176.335 174.600 0.026 0.000 1.020 36 S CA 1.088 59.317 58.200 0.048 0.000 0.965 36 S CB -0.291 62.946 63.200 0.062 0.000 0.798 36 S HN 0.718 nan 8.310 nan 0.000 0.488 37 S N 0.697 116.408 115.700 0.019 0.000 2.671 37 S HA 0.230 4.700 4.470 -0.000 0.000 0.220 37 S C 0.316 174.925 174.600 0.015 0.000 0.951 37 S CA -0.316 57.893 58.200 0.015 0.000 0.932 37 S CB -0.034 63.173 63.200 0.011 0.000 0.777 37 S HN 0.052 nan 8.310 nan 0.000 0.508 38 K N 3.318 123.729 120.400 0.017 0.000 2.202 38 K HA 0.245 4.565 4.320 -0.000 0.000 0.264 38 K C 0.705 177.319 176.600 0.023 0.000 1.010 38 K CA -0.017 56.284 56.287 0.023 0.000 0.940 38 K CB 0.616 33.134 32.500 0.030 0.000 0.983 38 K HN 0.470 nan 8.250 nan 0.000 0.475 39 T N -1.233 113.338 114.554 0.027 0.000 2.918 39 T HA 0.132 4.482 4.350 -0.000 0.000 0.302 39 T C -1.773 172.947 174.700 0.032 0.000 1.045 39 T CA -1.391 60.724 62.100 0.026 0.000 1.114 39 T CB 0.762 69.645 68.868 0.025 0.000 0.965 39 T HN 0.171 nan 8.240 nan 0.000 0.540 40 P HA -0.101 nan 4.420 nan 0.000 0.217 40 P C 1.122 178.446 177.300 0.041 0.000 1.148 40 P CA 1.277 64.394 63.100 0.029 0.000 0.828 40 P CB -0.001 31.709 31.700 0.017 0.000 0.783 41 D N -0.542 119.879 120.400 0.036 0.000 2.097 41 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 41 D C 1.971 178.306 176.300 0.058 0.000 0.989 41 D CA 1.452 55.476 54.000 0.039 0.000 0.827 41 D CB -0.590 40.228 40.800 0.029 0.000 0.966 41 D HN 0.110 nan 8.370 nan 0.000 0.456 42 Q N -0.383 119.452 119.800 0.059 0.000 2.096 42 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 42 Q C 2.510 178.579 176.000 0.115 0.000 0.982 42 Q CA 1.345 57.192 55.803 0.073 0.000 0.850 42 Q CB -0.107 28.667 28.738 0.060 0.000 0.901 42 Q HN 0.478 nan 8.270 nan 0.000 0.422 43 I N 0.699 121.342 120.570 0.122 0.000 2.286 43 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 43 I C 2.760 179.063 176.117 0.310 0.000 1.115 43 I CA 1.459 62.881 61.300 0.204 0.000 1.392 43 I CB -0.519 37.551 38.000 0.116 0.000 1.065 43 I HN 0.177 nan 8.210 nan 0.000 0.418 44 K N 1.394 121.909 120.400 0.193 0.000 2.148 44 K HA -0.147 4.172 4.320 -0.000 0.000 0.204 44 K C 2.406 179.123 176.600 0.195 0.000 1.050 44 K CA 1.852 58.241 56.287 0.171 0.000 0.942 44 K CB -1.266 31.275 32.500 0.068 0.000 0.724 44 K HN 0.476 nan 8.250 nan 0.000 0.446 45 K N 0.526 121.015 120.400 0.148 0.000 2.025 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 45 K C 2.462 179.134 176.600 0.120 0.000 1.049 45 K CA 1.486 57.840 56.287 0.112 0.000 0.933 45 K CB -1.148 31.400 32.500 0.080 0.000 0.714 45 K HN 0.231 nan 8.250 nan 0.000 0.438 46 V N 0.132 120.150 119.914 0.173 0.000 2.324 46 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 46 V C 2.273 178.408 176.094 0.068 0.000 1.060 46 V CA 2.162 64.565 62.300 0.171 0.000 1.042 46 V CB -0.613 31.402 31.823 0.320 0.000 0.650 46 V HN 0.619 nan 8.190 nan 0.000 0.450 47 F N 1.861 121.769 119.950 -0.070 0.000 2.095 47 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 47 F C 2.205 177.883 175.800 -0.203 0.000 1.104 47 F CA 1.853 59.652 58.000 -0.336 0.000 1.232 47 F CB -0.796 38.081 39.000 -0.204 0.000 0.987 47 F HN 0.164 nan 8.300 nan 0.000 0.475 48 G N 0.389 109.224 108.800 0.058 0.000 2.462 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G C 1.682 176.493 174.900 -0.149 0.000 1.121 48 G CA 1.301 46.380 45.100 -0.035 0.000 0.758 48 G HN 0.505 nan 8.290 nan 0.000 0.559 49 I N -0.019 120.462 120.570 -0.148 0.000 2.339 49 I HA 0.018 4.188 4.170 -0.000 0.000 0.245 49 I C 2.586 178.561 176.117 -0.238 0.000 1.096 49 I CA 0.349 61.551 61.300 -0.164 0.000 1.408 49 I CB -0.160 37.763 38.000 -0.128 0.000 1.092 49 I HN 0.082 nan 8.210 nan 0.000 0.423 50 L N 0.234 121.280 121.223 -0.295 0.000 2.083 50 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 50 L C 1.020 177.671 176.870 -0.365 0.000 1.083 50 L CA 0.837 55.495 54.840 -0.303 0.000 0.752 50 L CB -0.704 41.175 42.059 -0.300 0.000 0.899 50 L HN 0.265 nan 8.230 nan 0.000 0.433 51 D N 0.641 120.719 120.400 -0.537 0.000 2.489 51 D HA -0.034 4.605 4.640 -0.000 0.000 0.237 51 D C 1.191 177.332 176.300 -0.266 0.000 1.212 51 D CA 0.268 53.991 54.000 -0.461 0.000 1.058 51 D CB 0.638 41.044 40.800 -0.656 0.000 1.098 51 D HN 0.236 nan 8.370 nan 0.000 0.509 52 Q N 1.375 121.055 119.800 -0.199 0.000 2.230 52 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 52 Q C 0.587 176.523 176.000 -0.107 0.000 0.963 52 Q CA 1.151 56.866 55.803 -0.145 0.000 0.866 52 Q CB 0.262 28.923 28.738 -0.129 0.000 0.931 52 Q HN 0.554 nan 8.270 nan 0.000 0.452 53 D N -0.509 119.835 120.400 -0.094 0.000 2.368 53 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 53 D C -0.039 176.228 176.300 -0.055 0.000 1.112 53 D CA -0.190 53.773 54.000 -0.063 0.000 0.834 53 D CB -0.104 40.668 40.800 -0.046 0.000 0.953 53 D HN -0.055 nan 8.370 nan 0.000 0.505 54 K N 0.727 121.081 120.400 -0.077 0.000 3.156 54 K HA -0.245 4.075 4.320 -0.000 0.000 0.266 54 K C 0.574 177.154 176.600 -0.033 0.000 0.966 54 K CA 0.732 56.981 56.287 -0.063 0.000 0.719 54 K CB -1.466 31.006 32.500 -0.046 0.000 1.333 54 K HN 0.356 nan 8.250 nan 0.000 0.468 55 S N -1.183 114.507 115.700 -0.018 0.000 2.562 55 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 55 S C 1.405 176.035 174.600 0.051 0.000 0.975 55 S CA 0.745 58.972 58.200 0.045 0.000 0.918 55 S CB 0.594 63.847 63.200 0.088 0.000 0.772 55 S HN 0.999 nan 8.310 nan 0.000 0.531 56 G N -0.050 108.721 108.800 -0.049 0.000 2.157 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 56 G C -0.170 174.423 174.900 -0.512 0.000 0.982 56 G CA 0.132 45.092 45.100 -0.234 0.000 0.650 56 G HN 0.516 nan 8.290 nan 0.000 0.527 57 F N -0.794 119.218 119.950 0.104 0.000 2.619 57 F HA 0.595 5.123 4.527 0.001 0.000 0.308 57 F C 0.197 175.940 175.800 -0.095 0.000 1.097 57 F CA -1.180 56.892 58.000 0.119 0.000 0.953 57 F CB 1.327 40.369 39.000 0.071 0.000 1.287 57 F HN -0.063 nan 8.300 nan 0.000 0.446 58 I N 2.540 123.148 120.570 0.063 0.000 2.269 58 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 58 I C -0.097 175.995 176.117 -0.041 0.000 1.106 58 I CA -0.248 60.978 61.300 -0.123 0.000 1.248 58 I CB 0.236 38.091 38.000 -0.242 0.000 1.444 58 I HN 0.538 nan 8.210 nan 0.000 0.497 59 E N 3.685 123.861 120.200 -0.041 0.000 2.391 59 E HA -0.016 4.334 4.350 -0.000 0.000 0.255 59 E C 1.158 177.706 176.600 -0.086 0.000 1.187 59 E CA -0.094 56.278 56.400 -0.048 0.000 0.941 59 E CB 0.575 30.252 29.700 -0.038 0.000 1.010 59 E HN 0.528 nan 8.360 nan 0.000 0.458 60 E N 0.869 121.022 120.200 -0.077 0.000 2.070 60 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 60 E C 1.538 178.089 176.600 -0.083 0.000 1.004 60 E CA 1.936 58.286 56.400 -0.084 0.000 0.805 60 E CB 0.070 29.736 29.700 -0.057 0.000 0.744 60 E HN 0.575 nan 8.360 nan 0.000 0.451 61 E N 0.654 120.815 120.200 -0.065 0.000 2.160 61 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 61 E C 1.753 178.313 176.600 -0.066 0.000 0.991 61 E CA 1.742 58.108 56.400 -0.056 0.000 0.810 61 E CB -0.333 29.340 29.700 -0.045 0.000 0.742 61 E HN 0.399 nan 8.360 nan 0.000 0.466 62 E N 0.167 120.316 120.200 -0.084 0.000 2.274 62 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 62 E C 1.879 178.427 176.600 -0.086 0.000 0.996 62 E CA 0.663 57.008 56.400 -0.091 0.000 0.840 62 E CB -0.026 29.600 29.700 -0.123 0.000 0.772 62 E HN 0.349 nan 8.360 nan 0.000 0.491 63 L N 0.120 121.250 121.223 -0.155 0.000 2.127 63 L HA -0.111 4.229 4.340 -0.000 0.000 0.203 63 L C 2.616 179.437 176.870 -0.080 0.000 1.080 63 L CA 0.833 55.521 54.840 -0.255 0.000 0.768 63 L CB -0.164 41.603 42.059 -0.485 0.000 0.924 63 L HN 0.092 nan 8.230 nan 0.000 0.444 64 Q N 0.564 120.325 119.800 -0.064 0.000 2.170 64 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 64 Q C 1.505 177.494 176.000 -0.019 0.000 0.976 64 Q CA 1.232 57.016 55.803 -0.033 0.000 0.858 64 Q CB 0.109 28.829 28.738 -0.029 0.000 0.907 64 Q HN 0.482 nan 8.270 nan 0.000 0.433 65 L N 0.491 121.706 121.223 -0.013 0.000 2.848 65 L HA 0.134 4.474 4.340 -0.000 0.000 0.240 65 L C 0.940 177.819 176.870 0.016 0.000 1.232 65 L CA -0.498 54.334 54.840 -0.012 0.000 1.031 65 L CB -0.145 41.893 42.059 -0.035 0.000 1.338 65 L HN 0.232 nan 8.230 nan 0.000 0.509 66 F N 1.148 121.040 119.950 -0.096 0.000 2.120 66 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 66 F C 1.825 177.663 175.800 0.063 0.000 1.095 66 F CA 1.742 59.725 58.000 -0.027 0.000 1.249 66 F CB -0.002 39.025 39.000 0.044 0.000 0.995 66 F HN 0.075 nan 8.300 nan 0.000 0.480 67 L N -0.022 121.159 121.223 -0.071 0.000 2.291 67 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 67 L C 2.231 179.117 176.870 0.026 0.000 1.120 67 L CA 0.627 55.465 54.840 -0.003 0.000 0.799 67 L CB -0.695 41.383 42.059 0.032 0.000 0.925 67 L HN -0.018 nan 8.230 nan 0.000 0.446 68 K N 0.222 120.584 120.400 -0.064 0.000 2.280 68 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 68 K C 1.525 178.026 176.600 -0.166 0.000 1.047 68 K CA 0.715 56.956 56.287 -0.077 0.000 0.942 68 K CB -0.439 32.017 32.500 -0.073 0.000 0.739 68 K HN 0.418 nan 8.250 nan 0.000 0.457 69 N N -0.016 118.472 118.700 -0.353 0.000 2.453 69 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 69 N C 1.143 176.252 175.510 -0.667 0.000 1.041 69 N CA 0.905 53.600 53.050 -0.592 0.000 0.900 69 N CB 0.009 37.945 38.487 -0.917 0.000 0.961 69 N HN 0.204 nan 8.380 nan 0.000 0.443 70 F N -0.855 119.031 119.950 -0.107 0.000 2.680 70 F HA 0.282 4.809 4.527 -0.001 0.000 0.290 70 F C 0.848 176.642 175.800 -0.011 0.000 1.114 70 F CA -0.209 57.771 58.000 -0.033 0.000 1.333 70 F CB 0.475 39.490 39.000 0.025 0.000 1.091 70 F HN -0.283 nan 8.300 nan 0.000 0.606 71 S N -1.169 114.609 115.700 0.130 0.000 2.563 71 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 71 S C 0.436 175.056 174.600 0.033 0.000 1.155 71 S CA -0.526 57.720 58.200 0.077 0.000 0.928 71 S CB 1.230 64.489 63.200 0.099 0.000 1.107 71 S HN -0.042 nan 8.310 nan 0.000 0.462 72 S N 2.369 118.076 115.700 0.012 0.000 2.442 72 S HA -0.080 4.390 4.470 -0.000 0.000 0.236 72 S C 1.668 176.273 174.600 0.009 0.000 1.007 72 S CA 1.550 59.750 58.200 -0.001 0.000 0.965 72 S CB -0.191 63.005 63.200 -0.006 0.000 0.773 72 S HN 0.950 nan 8.310 nan 0.000 0.504 73 S N 0.448 116.161 115.700 0.022 0.000 2.557 73 S HA 0.585 5.054 4.470 -0.000 0.000 0.223 73 S C 0.489 175.110 174.600 0.035 0.000 0.969 73 S CA -0.224 57.990 58.200 0.024 0.000 0.927 73 S CB 0.064 63.278 63.200 0.024 0.000 0.806 73 S HN 0.401 nan 8.310 nan 0.000 0.489 74 A N 2.743 125.589 122.820 0.044 0.000 2.366 74 A HA 0.535 4.855 4.320 -0.000 0.000 0.249 74 A C 0.714 178.322 177.584 0.039 0.000 1.084 74 A CA -0.856 51.215 52.037 0.058 0.000 0.794 74 A CB 0.159 19.210 19.000 0.086 0.000 1.034 74 A HN 0.754 nan 8.150 nan 0.000 0.491 75 R N 0.685 121.211 120.500 0.044 0.000 2.582 75 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 75 R C -0.919 175.387 176.300 0.011 0.000 1.078 75 R CA -0.623 55.495 56.100 0.029 0.000 1.127 75 R CB 0.214 30.538 30.300 0.039 0.000 1.038 75 R HN 0.264 nan 8.270 nan 0.000 0.500 76 V N 4.094 124.011 119.914 0.004 0.000 2.614 76 V HA 0.086 4.206 4.120 -0.000 0.000 0.291 76 V C 0.914 177.000 176.094 -0.013 0.000 1.049 76 V CA -0.405 61.890 62.300 -0.008 0.000 1.038 76 V CB 0.762 32.582 31.823 -0.005 0.000 0.980 76 V HN 0.561 nan 8.190 nan 0.000 0.481 77 L N 4.144 125.344 121.223 -0.038 0.000 2.439 77 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 77 L C 1.182 178.053 176.870 0.001 0.000 1.179 77 L CA -0.177 54.637 54.840 -0.044 0.000 0.828 77 L CB 0.677 42.666 42.059 -0.116 0.000 1.106 77 L HN 0.878 nan 8.230 nan 0.000 0.467 78 T N -1.369 113.202 114.554 0.028 0.000 2.802 78 T HA 0.036 4.385 4.350 -0.000 0.000 0.305 78 T C 1.177 175.899 174.700 0.037 0.000 1.053 78 T CA -0.474 61.647 62.100 0.035 0.000 1.058 78 T CB 0.996 69.893 68.868 0.049 0.000 0.988 78 T HN 0.587 nan 8.240 nan 0.000 0.539 79 S N 0.923 116.642 115.700 0.031 0.000 2.419 79 S HA -0.013 4.456 4.470 -0.000 0.000 0.233 79 S C 2.410 177.037 174.600 0.045 0.000 1.016 79 S CA 0.838 59.056 58.200 0.030 0.000 0.974 79 S CB -0.855 62.358 63.200 0.020 0.000 0.786 79 S HN 0.874 nan 8.310 nan 0.000 0.492 80 A N 1.777 124.629 122.820 0.052 0.000 1.873 80 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 80 A C 1.974 179.616 177.584 0.096 0.000 1.186 80 A CA 1.276 53.351 52.037 0.063 0.000 0.616 80 A CB -0.562 18.471 19.000 0.056 0.000 0.823 80 A HN 0.505 nan 8.150 nan 0.000 0.442 81 E N -0.678 119.594 120.200 0.120 0.000 2.118 81 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 81 E C 2.048 178.777 176.600 0.215 0.000 0.992 81 E CA 1.704 58.222 56.400 0.197 0.000 0.804 81 E CB -0.332 29.500 29.700 0.219 0.000 0.741 81 E HN 0.604 nan 8.360 nan 0.000 0.458 82 T N 0.556 115.189 114.554 0.133 0.000 2.737 82 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 82 T C 2.212 176.977 174.700 0.108 0.000 1.038 82 T CA 2.080 64.245 62.100 0.108 0.000 1.144 82 T CB -0.307 68.583 68.868 0.035 0.000 0.866 82 T HN 0.302 nan 8.240 nan 0.000 0.434 83 K N 1.315 121.765 120.400 0.084 0.000 2.097 83 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 83 K C 2.521 179.179 176.600 0.097 0.000 1.050 83 K CA 1.474 57.801 56.287 0.067 0.000 0.938 83 K CB -1.289 31.239 32.500 0.047 0.000 0.718 83 K HN 0.443 nan 8.250 nan 0.000 0.442 84 A N 0.204 123.101 122.820 0.127 0.000 1.883 84 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 84 A C 2.197 179.895 177.584 0.190 0.000 1.186 84 A CA 1.696 53.814 52.037 0.135 0.000 0.624 84 A CB -0.561 18.518 19.000 0.132 0.000 0.822 84 A HN 0.563 nan 8.150 nan 0.000 0.444 85 F N 0.247 120.232 119.950 0.058 0.000 2.075 85 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 85 F C 1.950 177.699 175.800 -0.084 0.000 1.113 85 F CA 1.462 59.462 58.000 0.001 0.000 1.218 85 F CB -0.847 38.182 39.000 0.050 0.000 0.984 85 F HN 0.210 nan 8.300 nan 0.000 0.472 86 L N 0.853 122.179 121.223 0.170 0.000 2.012 86 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 86 L C 2.435 179.331 176.870 0.042 0.000 1.073 86 L CA 2.254 57.109 54.840 0.025 0.000 0.748 86 L CB -1.415 40.637 42.059 -0.013 0.000 0.891 86 L HN 0.125 nan 8.230 nan 0.000 0.431 87 A N -0.556 122.298 122.820 0.056 0.000 1.978 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 87 A C 2.442 180.040 177.584 0.023 0.000 1.170 87 A CA 1.795 53.854 52.037 0.037 0.000 0.636 87 A CB -1.120 17.905 19.000 0.042 0.000 0.810 87 A HN 0.604 nan 8.150 nan 0.000 0.448 88 A N -0.852 121.973 122.820 0.009 0.000 1.898 88 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 88 A C 2.292 179.826 177.584 -0.084 0.000 1.181 88 A CA 1.883 53.878 52.037 -0.070 0.000 0.620 88 A CB -1.001 17.837 19.000 -0.269 0.000 0.819 88 A HN 0.720 nan 8.150 nan 0.000 0.442 89 G N -1.342 107.433 108.800 -0.042 0.000 2.656 89 G HA2 0.065 4.025 3.960 -0.000 0.000 0.211 89 G HA3 0.065 4.025 3.960 -0.000 0.000 0.211 89 G C 0.365 175.296 174.900 0.051 0.000 1.137 89 G CA 0.737 45.847 45.100 0.017 0.000 0.802 89 G HN 0.406 nan 8.290 nan 0.000 0.527 90 D N 1.566 121.987 120.400 0.036 0.000 2.608 90 D HA 0.143 4.782 4.640 -0.000 0.000 0.224 90 D C 2.132 178.448 176.300 0.028 0.000 1.123 90 D CA 0.341 54.362 54.000 0.035 0.000 1.030 90 D CB 0.195 41.003 40.800 0.015 0.000 1.093 90 D HN 0.203 nan 8.370 nan 0.000 0.497 91 T N -0.588 113.988 114.554 0.036 0.000 2.777 91 T HA -0.241 4.108 4.350 -0.000 0.000 0.266 91 T C 1.364 176.077 174.700 0.022 0.000 1.040 91 T CA 1.274 63.391 62.100 0.028 0.000 1.141 91 T CB -0.242 68.645 68.868 0.032 0.000 0.868 91 T HN 0.330 nan 8.240 nan 0.000 0.444 92 D N 1.385 121.801 120.400 0.026 0.000 2.363 92 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 92 D C 1.564 177.865 176.300 0.001 0.000 1.020 92 D CA 0.556 54.566 54.000 0.017 0.000 0.892 92 D CB -0.983 39.832 40.800 0.026 0.000 0.900 92 D HN 0.663 nan 8.370 nan 0.000 0.531 93 G N 1.477 110.276 108.800 -0.001 0.000 2.221 93 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.265 93 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.265 93 G C 0.418 175.300 174.900 -0.030 0.000 1.041 93 G CA 0.517 45.610 45.100 -0.011 0.000 0.807 93 G HN 0.583 nan 8.290 nan 0.000 0.502 94 D N -1.050 119.321 120.400 -0.049 0.000 2.349 94 D HA 0.368 5.007 4.640 -0.000 0.000 0.214 94 D C 1.789 178.031 176.300 -0.096 0.000 1.063 94 D CA 0.458 54.406 54.000 -0.087 0.000 0.847 94 D CB -0.427 40.288 40.800 -0.142 0.000 0.933 94 D HN 1.513 nan 8.370 nan 0.000 0.513 95 G N 0.612 109.372 108.800 -0.066 0.000 2.159 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 95 G C 0.152 175.011 174.900 -0.069 0.000 0.977 95 G CA 0.555 45.619 45.100 -0.060 0.000 0.652 95 G HN 0.765 nan 8.290 nan 0.000 0.531 96 K N -1.051 119.303 120.400 -0.076 0.000 2.430 96 K HA 0.854 5.174 4.320 -0.000 0.000 0.268 96 K C -0.977 175.651 176.600 0.046 0.000 1.043 96 K CA -1.375 54.885 56.287 -0.045 0.000 0.899 96 K CB 1.753 34.191 32.500 -0.104 0.000 1.472 96 K HN 0.143 nan 8.250 nan 0.000 0.451 97 I N 1.331 121.995 120.570 0.157 0.000 2.410 97 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 97 I C 0.182 176.613 176.117 0.524 0.000 1.009 97 I CA -0.754 60.708 61.300 0.270 0.000 1.111 97 I CB 1.914 40.042 38.000 0.214 0.000 1.262 97 I HN 0.884 nan 8.210 nan 0.000 0.443 98 G N 3.359 112.454 108.800 0.492 0.000 2.557 98 G HA2 0.321 4.281 3.960 -0.000 0.000 0.292 98 G HA3 0.321 4.281 3.960 -0.000 0.000 0.292 98 G C 0.873 175.708 174.900 -0.109 0.000 1.237 98 G CA -0.373 44.938 45.100 0.352 0.000 0.978 98 G HN 0.444 nan 8.290 nan 0.000 0.498 99 V N -0.242 119.244 119.914 -0.713 0.000 2.295 99 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 99 V C 2.589 178.464 176.094 -0.365 0.000 1.049 99 V CA 2.935 64.546 62.300 -1.148 0.000 1.024 99 V CB -0.616 30.633 31.823 -0.956 0.000 0.648 99 V HN 0.784 nan 8.190 nan 0.000 0.447 100 E N 0.315 120.406 120.200 -0.181 0.000 2.051 100 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 100 E C 2.178 178.786 176.600 0.015 0.000 0.991 100 E CA 1.949 58.314 56.400 -0.058 0.000 0.799 100 E CB -0.295 29.389 29.700 -0.027 0.000 0.748 100 E HN 0.752 nan 8.360 nan 0.000 0.449 101 E N -0.300 119.935 120.200 0.059 0.000 2.077 101 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 101 E C 1.767 178.472 176.600 0.175 0.000 0.989 101 E CA 0.816 57.282 56.400 0.111 0.000 0.800 101 E CB -0.197 29.587 29.700 0.140 0.000 0.746 101 E HN 0.190 nan 8.360 nan 0.000 0.452 102 F N 1.803 121.802 119.950 0.081 0.000 2.171 102 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 102 F C 2.352 178.245 175.800 0.156 0.000 1.090 102 F CA 1.699 59.810 58.000 0.186 0.000 1.293 102 F CB -0.123 39.066 39.000 0.315 0.000 1.013 102 F HN -0.061 nan 8.300 nan 0.000 0.486 103 Q N -0.314 119.525 119.800 0.064 0.000 2.046 103 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 103 Q C 2.336 178.320 176.000 -0.026 0.000 0.975 103 Q CA 2.144 57.932 55.803 -0.025 0.000 0.836 103 Q CB -0.156 28.587 28.738 0.008 0.000 0.896 103 Q HN 0.392 nan 8.270 nan 0.000 0.428 104 S N 0.734 116.440 115.700 0.010 0.000 2.370 104 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 104 S C 1.755 176.370 174.600 0.025 0.000 1.033 104 S CA 1.166 59.377 58.200 0.019 0.000 1.011 104 S CB -0.399 62.818 63.200 0.029 0.000 0.852 104 S HN 0.355 nan 8.310 nan 0.000 0.457 105 L N 2.026 123.261 121.223 0.021 0.000 2.017 105 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 105 L C 2.141 179.082 176.870 0.117 0.000 1.073 105 L CA 1.585 56.443 54.840 0.030 0.000 0.745 105 L CB -0.644 41.419 42.059 0.006 0.000 0.894 105 L HN 0.147 nan 8.230 nan 0.000 0.432 106 V N -0.405 119.531 119.914 0.037 0.000 2.759 106 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 106 V C 2.384 178.545 176.094 0.111 0.000 1.080 106 V CA 1.344 63.715 62.300 0.118 0.000 1.101 106 V CB -0.767 30.944 31.823 -0.186 0.000 0.698 106 V HN 0.397 nan 8.190 nan 0.000 0.477 107 K N -0.023 120.412 120.400 0.059 0.000 2.334 107 K HA 0.349 4.669 4.320 -0.000 0.000 0.195 107 K C 1.107 177.740 176.600 0.055 0.000 1.045 107 K CA 0.632 56.947 56.287 0.047 0.000 1.004 107 K CB -0.069 32.445 32.500 0.024 0.000 0.837 107 K HN 0.437 nan 8.250 nan 0.000 0.510 108 A N 0.000 122.863 122.820 0.072 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.075 52.037 0.064 0.000 0.836 108 A CB 0.000 19.047 19.000 0.078 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486