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 1fd7_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 P HA 0.343 nan 4.420 nan 0.000 0.268 2 P C -0.017 177.286 177.300 0.006 0.000 1.208 2 P CA 0.049 63.153 63.100 0.006 0.000 0.777 2 P CB 0.448 32.157 31.700 0.016 0.000 0.875 3 Q N -0.587 119.213 119.800 0.000 0.000 2.246 3 Q HA 0.161 4.502 4.340 0.002 0.000 0.222 3 Q C -0.088 175.910 176.000 -0.003 0.000 0.851 3 Q CA 0.424 56.226 55.803 -0.001 0.000 0.945 3 Q CB 0.842 29.579 28.738 -0.003 0.000 1.122 3 Q HN 0.485 nan 8.270 nan 0.000 0.508 4 T N -0.488 114.063 114.554 -0.004 0.000 2.864 4 T HA 0.284 4.635 4.350 0.002 0.000 0.299 4 T C 0.606 175.300 174.700 -0.010 0.000 1.166 4 T CA -0.617 61.477 62.100 -0.009 0.000 1.007 4 T CB 1.834 70.695 68.868 -0.012 0.000 1.219 4 T HN 0.064 nan 8.240 nan 0.000 0.506 5 I N 0.899 121.458 120.570 -0.018 0.000 2.252 5 I HA -0.144 4.027 4.170 0.002 0.000 0.245 5 I C 2.153 178.255 176.117 -0.026 0.000 1.102 5 I CA 1.656 62.941 61.300 -0.025 0.000 1.385 5 I CB 0.042 38.018 38.000 -0.040 0.000 1.064 5 I HN 0.681 nan 8.210 nan 0.000 0.414 6 T N 0.556 115.093 114.554 -0.027 0.000 2.746 6 T HA -0.188 4.163 4.350 0.002 0.000 0.267 6 T C 1.638 176.327 174.700 -0.018 0.000 1.039 6 T CA 1.712 63.795 62.100 -0.028 0.000 1.142 6 T CB -0.281 68.569 68.868 -0.031 0.000 0.866 6 T HN 0.473 nan 8.240 nan 0.000 0.444 7 E N 0.672 120.864 120.200 -0.014 0.000 2.077 7 E HA -0.052 4.299 4.350 0.002 0.000 0.193 7 E C 2.181 178.778 176.600 -0.005 0.000 0.989 7 E CA 0.741 57.133 56.400 -0.013 0.000 0.800 7 E CB -0.245 29.448 29.700 -0.012 0.000 0.746 7 E HN 0.364 nan 8.360 nan 0.000 0.452 8 L N 0.422 121.655 121.223 0.017 0.000 2.056 8 L HA -0.168 4.173 4.340 0.002 0.000 0.207 8 L C 2.500 179.453 176.870 0.138 0.000 1.078 8 L CA 1.105 55.986 54.840 0.068 0.000 0.749 8 L CB -0.253 41.854 42.059 0.080 0.000 0.901 8 L HN 0.282 nan 8.230 nan 0.000 0.433 9 c N -0.368 118.278 118.600 0.077 0.000 2.411 9 c HA -0.151 4.420 4.570 0.002 0.000 0.279 9 c C 2.913 177.060 174.090 0.095 0.000 1.288 9 c CA 1.527 57.900 56.329 0.074 0.000 1.764 9 c CB -0.897 41.592 42.510 -0.034 0.000 1.974 9 c HN 0.653 nan 8.230 nan 0.000 0.498 10 S N -0.107 115.606 115.700 0.022 0.000 2.522 10 S HA -0.052 4.419 4.470 0.002 0.000 0.227 10 S C 1.471 176.031 174.600 -0.066 0.000 0.986 10 S CA 0.556 58.748 58.200 -0.013 0.000 0.929 10 S CB -0.320 62.865 63.200 -0.025 0.000 0.769 10 S HN 0.713 nan 8.310 nan 0.000 0.529 11 E N -0.155 119.948 120.200 -0.161 0.000 2.427 11 E HA 0.003 4.354 4.350 0.002 0.000 0.196 11 E C -0.703 175.545 176.600 -0.585 0.000 1.028 11 E CA 0.538 56.699 56.400 -0.398 0.000 0.864 11 E CB 0.198 29.544 29.700 -0.589 0.000 0.813 11 E HN 0.532 nan 8.360 nan 0.000 0.514 12 Y N -0.026 120.292 120.300 0.030 0.000 2.409 12 Y HA 0.346 4.894 4.550 -0.004 0.000 0.339 12 Y C 0.389 176.343 175.900 0.091 0.000 1.033 12 Y CA -1.287 56.867 58.100 0.089 0.000 1.094 12 Y CB 1.018 39.552 38.460 0.123 0.000 1.210 12 Y HN -0.208 nan 8.280 nan 0.000 0.456 13 R N 1.315 121.984 120.500 0.282 0.000 2.679 13 R HA 0.202 4.543 4.340 0.002 0.000 0.269 13 R C -0.153 176.307 176.300 0.265 0.000 1.076 13 R CA 0.205 56.428 56.100 0.205 0.000 1.160 13 R CB -0.090 30.307 30.300 0.161 0.000 1.054 13 R HN 0.877 nan 8.270 nan 0.000 0.507 14 N N -0.581 118.234 118.700 0.191 0.000 2.725 14 N HA -0.248 4.493 4.740 0.002 0.000 0.249 14 N C -1.200 174.451 175.510 0.234 0.000 1.103 14 N CA 1.234 54.410 53.050 0.210 0.000 0.707 14 N CB -1.182 37.450 38.487 0.242 0.000 1.043 14 N HN 0.829 nan 8.380 nan 0.000 0.553 15 T N -2.413 112.220 114.554 0.132 0.000 2.940 15 T HA 0.691 5.041 4.350 0.002 0.000 0.288 15 T C -0.504 174.201 174.700 0.009 0.000 1.045 15 T CA -0.877 61.229 62.100 0.010 0.000 1.018 15 T CB 2.705 71.492 68.868 -0.134 0.000 1.151 15 T HN 0.287 nan 8.240 nan 0.000 0.529 16 Q N 0.095 119.883 119.800 -0.019 0.000 2.522 16 Q HA 0.548 4.889 4.340 0.002 0.000 0.285 16 Q C -1.663 174.299 176.000 -0.064 0.000 0.982 16 Q CA -1.213 54.559 55.803 -0.051 0.000 0.805 16 Q CB 1.370 30.056 28.738 -0.086 0.000 1.457 16 Q HN 0.541 nan 8.270 nan 0.000 0.394 17 I N 1.842 122.348 120.570 -0.107 0.000 2.365 17 I HA 0.326 4.497 4.170 0.002 0.000 0.291 17 I C -0.930 175.091 176.117 -0.160 0.000 1.004 17 I CA -0.572 60.672 61.300 -0.094 0.000 1.311 17 I CB 0.465 38.413 38.000 -0.086 0.000 1.401 17 I HN 0.644 nan 8.210 nan 0.000 0.491 18 Y N 3.420 123.658 120.300 -0.102 0.000 2.328 18 Y HA 0.250 4.800 4.550 -0.001 0.000 0.337 18 Y C 0.585 176.410 175.900 -0.126 0.000 0.966 18 Y CA -0.523 57.528 58.100 -0.081 0.000 1.136 18 Y CB 1.694 40.118 38.460 -0.059 0.000 1.170 18 Y HN 0.402 nan 8.280 nan 0.000 0.470 19 T N 5.612 120.180 114.554 0.023 0.000 2.739 19 T HA 0.199 4.550 4.350 0.002 0.000 0.298 19 T C 1.347 176.017 174.700 -0.051 0.000 0.929 19 T CA -0.237 61.845 62.100 -0.030 0.000 1.014 19 T CB 0.290 69.137 68.868 -0.035 0.000 0.914 19 T HN 0.482 nan 8.240 nan 0.000 0.509 20 I N 2.620 123.110 120.570 -0.134 0.000 2.206 20 I HA 0.016 4.187 4.170 0.002 0.000 0.239 20 I C 1.269 177.284 176.117 -0.170 0.000 1.078 20 I CA 0.636 61.778 61.300 -0.263 0.000 1.367 20 I CB -1.223 36.455 38.000 -0.537 0.000 1.078 20 I HN 0.662 nan 8.210 nan 0.000 0.413 21 N N 1.805 120.436 118.700 -0.116 0.000 2.705 21 N HA -0.209 4.532 4.740 0.002 0.000 0.255 21 N C -0.767 174.721 175.510 -0.036 0.000 1.008 21 N CA 0.855 53.871 53.050 -0.056 0.000 0.742 21 N CB -0.493 37.974 38.487 -0.034 0.000 0.906 21 N HN 0.490 nan 8.380 nan 0.000 0.541 22 D N -1.156 119.226 120.400 -0.030 0.000 2.710 22 D HA 0.261 4.902 4.640 0.002 0.000 0.276 22 D C -1.104 175.295 176.300 0.166 0.000 1.267 22 D CA -0.684 53.351 54.000 0.058 0.000 0.772 22 D CB 0.861 41.703 40.800 0.070 0.000 1.299 22 D HN 0.231 nan 8.370 nan 0.000 0.421 23 K N 0.639 121.157 120.400 0.198 0.000 2.090 23 K HA 0.599 4.920 4.320 0.002 0.000 0.250 23 K C 0.187 177.001 176.600 0.356 0.000 1.004 23 K CA -0.710 55.711 56.287 0.223 0.000 0.919 23 K CB 0.971 33.530 32.500 0.099 0.000 1.045 23 K HN 0.343 nan 8.250 nan 0.000 0.471 24 I N 2.539 123.264 120.570 0.259 0.000 2.648 24 I HA -0.114 4.057 4.170 0.002 0.000 0.284 24 I C 1.353 177.530 176.117 0.101 0.000 1.153 24 I CA -0.050 61.269 61.300 0.031 0.000 1.426 24 I CB 0.559 38.619 38.000 0.099 0.000 1.381 24 I HN 0.651 nan 8.210 nan 0.000 0.571 25 L N 4.793 126.003 121.223 -0.022 0.000 2.084 25 L HA 0.032 4.373 4.340 0.002 0.000 0.202 25 L C 0.964 177.906 176.870 0.119 0.000 1.074 25 L CA 0.982 55.865 54.840 0.072 0.000 0.757 25 L CB 0.233 42.312 42.059 0.033 0.000 0.918 25 L HN 0.827 nan 8.230 nan 0.000 0.444 26 S N -2.399 113.283 115.700 -0.030 0.000 2.569 26 S HA 0.376 4.847 4.470 0.002 0.000 0.280 26 S C -1.297 173.179 174.600 -0.207 0.000 1.111 26 S CA -0.624 57.521 58.200 -0.092 0.000 0.887 26 S CB 1.961 65.109 63.200 -0.087 0.000 1.095 26 S HN 0.169 nan 8.310 nan 0.000 0.476 27 Y N 1.165 121.147 120.300 -0.531 0.000 2.338 27 Y HA 0.642 5.193 4.550 0.001 0.000 0.333 27 Y C -0.984 174.722 175.900 -0.322 0.000 0.968 27 Y CA -0.180 57.632 58.100 -0.479 0.000 1.123 27 Y CB 1.943 39.946 38.460 -0.761 0.000 1.165 27 Y HN 0.856 nan 8.280 nan 0.000 0.452 28 T N 6.456 120.606 114.554 -0.674 0.000 2.841 28 T HA 0.369 4.719 4.350 0.002 0.000 0.283 28 T C -1.444 172.839 174.700 -0.694 0.000 1.000 28 T CA -0.797 60.991 62.100 -0.520 0.000 0.977 28 T CB 1.485 70.180 68.868 -0.289 0.000 0.979 28 T HN 0.693 nan 8.240 nan 0.000 0.446 29 E N 1.567 121.497 120.200 -0.450 0.000 2.275 29 E HA 0.532 4.883 4.350 0.002 0.000 0.270 29 E C -1.426 175.091 176.600 -0.138 0.000 0.882 29 E CA -0.567 55.650 56.400 -0.304 0.000 0.758 29 E CB 1.577 31.172 29.700 -0.176 0.000 1.195 29 E HN 0.551 nan 8.360 nan 0.000 0.419 30 S N 4.133 119.771 115.700 -0.104 0.000 2.526 30 S HA 0.423 4.894 4.470 0.002 0.000 0.293 30 S C 0.171 174.747 174.600 -0.040 0.000 1.092 30 S CA -0.678 57.484 58.200 -0.064 0.000 0.980 30 S CB 1.000 64.160 63.200 -0.065 0.000 1.048 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.166 122.751 119.600 -0.026 0.000 2.484 31 M HA 0.577 5.058 4.480 0.002 0.000 0.307 31 M C 0.391 176.682 176.300 -0.016 0.000 1.149 31 M CA -0.642 54.648 55.300 -0.016 0.000 0.972 31 M CB 0.239 32.834 32.600 -0.008 0.000 1.400 31 M HN 0.485 nan 8.290 nan 0.000 0.508 32 A N 1.464 124.271 122.820 -0.020 0.000 2.445 32 A HA 0.605 4.926 4.320 0.002 0.000 0.242 32 A C 0.801 178.376 177.584 -0.015 0.000 1.075 32 A CA 0.009 52.035 52.037 -0.017 0.000 0.777 32 A CB -0.114 18.873 19.000 -0.021 0.000 1.013 32 A HN 0.607 nan 8.150 nan 0.000 0.493 33 G N 0.026 108.819 108.800 -0.012 0.000 2.299 33 G HA2 0.381 4.342 3.960 0.002 0.000 0.256 33 G HA3 0.381 4.342 3.960 0.002 0.000 0.256 33 G C 0.534 175.428 174.900 -0.010 0.000 1.259 33 G CA 0.556 45.651 45.100 -0.009 0.000 0.943 33 G HN 1.204 nan 8.290 nan 0.000 0.479 34 K N 0.176 120.571 120.400 -0.008 0.000 3.500 34 K HA -0.151 4.170 4.320 0.002 0.000 0.313 34 K C 1.073 177.667 176.600 -0.010 0.000 1.338 34 K CA 1.163 57.446 56.287 -0.007 0.000 0.963 34 K CB -0.441 32.054 32.500 -0.007 0.000 1.267 34 K HN 0.480 nan 8.250 nan 0.000 0.448 35 R N 0.675 121.166 120.500 -0.014 0.000 2.661 35 R HA 0.113 4.454 4.340 0.002 0.000 0.429 35 R C -1.113 175.173 176.300 -0.024 0.000 1.044 35 R CA -0.174 55.914 56.100 -0.020 0.000 1.065 35 R CB 0.763 31.047 30.300 -0.025 0.000 1.377 35 R HN 0.183 nan 8.270 nan 0.000 0.600 36 E N 2.431 122.620 120.200 -0.018 0.000 1.791 36 E HA 0.169 4.520 4.350 0.002 0.000 0.263 36 E C 0.580 177.166 176.600 -0.024 0.000 1.213 36 E CA 0.194 56.582 56.400 -0.021 0.000 0.991 36 E CB 0.229 29.921 29.700 -0.014 0.000 1.068 36 E HN 0.268 nan 8.360 nan 0.000 0.417 37 M N -1.206 118.370 119.600 -0.039 0.000 2.773 37 M HA 0.662 5.143 4.480 0.002 0.000 0.270 37 M C -1.496 174.750 176.300 -0.090 0.000 1.238 37 M CA -1.192 54.082 55.300 -0.045 0.000 0.832 37 M CB 1.605 34.185 32.600 -0.034 0.000 1.672 37 M HN -0.030 nan 8.290 nan 0.000 0.480 38 V N 1.714 121.570 119.914 -0.096 0.000 2.735 38 V HA 0.663 4.783 4.120 0.002 0.000 0.310 38 V C -0.981 175.019 176.094 -0.157 0.000 1.061 38 V CA -0.525 61.657 62.300 -0.196 0.000 0.913 38 V CB 2.305 34.029 31.823 -0.166 0.000 1.005 38 V HN 0.755 nan 8.190 nan 0.000 0.428 39 I N 5.625 126.055 120.570 -0.234 0.000 2.465 39 I HA 0.585 4.756 4.170 0.002 0.000 0.291 39 I C -0.446 175.556 176.117 -0.191 0.000 1.014 39 I CA -0.534 60.672 61.300 -0.156 0.000 1.093 39 I CB 1.839 39.752 38.000 -0.144 0.000 1.267 39 I HN 0.572 nan 8.210 nan 0.000 0.431 40 I N 2.441 122.948 120.570 -0.106 0.000 2.603 40 I HA 0.835 5.006 4.170 0.002 0.000 0.300 40 I C -0.285 175.702 176.117 -0.216 0.000 1.017 40 I CA -0.314 60.888 61.300 -0.163 0.000 1.098 40 I CB 2.278 40.199 38.000 -0.133 0.000 1.279 40 I HN 0.599 nan 8.210 nan 0.000 0.437 41 T N 0.828 115.174 114.554 -0.346 0.000 2.906 41 T HA 0.727 5.078 4.350 0.002 0.000 0.295 41 T C -0.933 173.459 174.700 -0.513 0.000 1.075 41 T CA -0.549 61.372 62.100 -0.298 0.000 1.005 41 T CB 1.807 70.584 68.868 -0.152 0.000 1.136 41 T HN 0.478 nan 8.240 nan 0.000 0.498 42 F N 0.154 120.133 119.950 0.048 0.000 2.593 42 F HA 0.587 5.114 4.527 0.001 0.000 0.320 42 F C 1.307 177.133 175.800 0.043 0.000 1.060 42 F CA -1.423 56.619 58.000 0.071 0.000 0.940 42 F CB 1.899 40.960 39.000 0.102 0.000 1.268 42 F HN 0.498 nan 8.300 nan 0.000 0.475 43 K N 0.027 120.579 120.400 0.253 0.000 2.218 43 K HA -0.151 4.170 4.320 0.002 0.000 0.205 43 K C 1.914 178.586 176.600 0.121 0.000 1.046 43 K CA 1.608 57.982 56.287 0.145 0.000 0.933 43 K CB -0.469 32.108 32.500 0.128 0.000 0.728 43 K HN 0.595 nan 8.250 nan 0.000 0.454 44 S N -1.146 114.643 115.700 0.149 0.000 2.447 44 S HA -0.009 4.462 4.470 0.002 0.000 0.233 44 S C 1.724 176.372 174.600 0.081 0.000 1.006 44 S CA 0.895 59.160 58.200 0.107 0.000 0.957 44 S CB -0.266 63.003 63.200 0.114 0.000 0.773 44 S HN 0.461 nan 8.310 nan 0.000 0.507 45 G N 0.247 109.095 108.800 0.080 0.000 2.213 45 G HA2 -0.179 3.782 3.960 0.002 0.000 0.226 45 G HA3 -0.179 3.782 3.960 0.002 0.000 0.226 45 G C -0.193 174.694 174.900 -0.021 0.000 0.992 45 G CA -0.014 45.101 45.100 0.025 0.000 0.632 45 G HN 0.507 nan 8.290 nan 0.000 0.511 46 E N 1.206 121.406 120.200 0.000 0.000 2.354 46 E HA 0.506 4.857 4.350 0.002 0.000 0.269 46 E C -0.259 176.173 176.600 -0.281 0.000 1.036 46 E CA 0.468 56.754 56.400 -0.190 0.000 0.876 46 E CB 1.211 30.806 29.700 -0.176 0.000 1.009 46 E HN 0.214 nan 8.360 nan 0.000 0.416 47 T N 2.855 117.030 114.554 -0.630 0.000 2.861 47 T HA 0.602 4.953 4.350 0.002 0.000 0.287 47 T C -0.788 173.394 174.700 -0.863 0.000 1.003 47 T CA -0.525 61.262 62.100 -0.522 0.000 0.977 47 T CB 0.443 69.138 68.868 -0.288 0.000 0.996 47 T HN 0.193 nan 8.240 nan 0.000 0.448 48 F N 1.320 121.257 119.950 -0.022 0.000 2.629 48 F HA 0.615 5.146 4.527 0.007 0.000 0.316 48 F C 0.045 175.837 175.800 -0.013 0.000 1.081 48 F CA -1.083 56.915 58.000 -0.004 0.000 0.954 48 F CB 2.014 41.036 39.000 0.036 0.000 1.337 48 F HN 0.502 nan 8.300 nan 0.000 0.474 49 Q N -0.147 119.774 119.800 0.202 0.000 2.433 49 Q HA 0.828 5.169 4.340 0.002 0.000 0.279 49 Q C -2.007 174.070 176.000 0.128 0.000 1.105 49 Q CA -1.179 54.688 55.803 0.107 0.000 0.815 49 Q CB 2.579 31.356 28.738 0.066 0.000 1.403 49 Q HN 0.409 nan 8.270 nan 0.000 0.435 50 V N 1.964 121.925 119.914 0.077 0.000 2.350 50 V HA 0.202 4.323 4.120 0.002 0.000 0.276 50 V C -0.144 175.992 176.094 0.069 0.000 1.028 50 V CA -0.442 61.908 62.300 0.084 0.000 0.860 50 V CB 0.967 32.820 31.823 0.050 0.000 0.990 50 V HN 0.744 nan 8.190 nan 0.000 0.453 51 E N 2.639 122.904 120.200 0.110 0.000 2.408 51 E HA 0.239 4.590 4.350 0.002 0.000 0.259 51 E C -0.374 176.270 176.600 0.073 0.000 1.110 51 E CA -0.478 55.980 56.400 0.096 0.000 0.929 51 E CB 1.121 30.907 29.700 0.143 0.000 0.971 51 E HN 0.470 nan 8.360 nan 0.000 0.438 52 V N 3.563 123.512 119.914 0.058 0.000 2.673 52 V HA 0.012 4.133 4.120 0.002 0.000 0.303 52 V C -2.044 174.106 176.094 0.094 0.000 1.046 52 V CA -1.078 61.247 62.300 0.041 0.000 1.126 52 V CB 0.130 31.969 31.823 0.027 0.000 0.934 52 V HN 0.605 nan 8.190 nan 0.000 0.487 53 P HA 0.357 nan 4.420 nan 0.000 0.267 53 P C 0.213 177.623 177.300 0.183 0.000 1.205 53 P CA 0.540 63.669 63.100 0.048 0.000 0.765 53 P CB 0.702 32.366 31.700 -0.060 0.000 0.828 54 G N 0.590 109.612 108.800 0.370 0.000 2.911 54 G HA2 0.346 4.307 3.960 0.002 0.000 0.299 54 G HA3 0.346 4.307 3.960 0.002 0.000 0.299 54 G C 0.695 175.623 174.900 0.047 0.000 1.283 54 G CA -0.150 45.016 45.100 0.111 0.000 0.805 54 G HN 0.316 nan 8.290 nan 0.000 0.548 55 S N -0.390 115.292 115.700 -0.031 0.000 2.515 55 S HA -0.128 4.343 4.470 0.002 0.000 0.231 55 S C 1.851 176.390 174.600 -0.102 0.000 0.987 55 S CA 1.718 59.891 58.200 -0.045 0.000 0.936 55 S CB -0.078 63.097 63.200 -0.042 0.000 0.766 55 S HN 0.677 nan 8.310 nan 0.000 0.528 56 Q N 1.121 120.787 119.800 -0.223 0.000 2.378 56 Q HA 0.030 4.371 4.340 0.002 0.000 0.205 56 Q C -0.214 175.583 176.000 -0.339 0.000 0.954 56 Q CA 0.750 56.362 55.803 -0.319 0.000 0.901 56 Q CB -0.802 27.671 28.738 -0.442 0.000 0.981 56 Q HN 0.756 nan 8.270 nan 0.000 0.483 57 H N 1.140 120.161 119.070 -0.081 0.000 2.505 57 H HA 0.476 5.033 4.556 0.001 0.000 0.351 57 H C 0.354 175.664 175.328 -0.030 0.000 1.151 57 H CA -0.492 55.520 56.048 -0.060 0.000 1.339 57 H CB 1.111 30.845 29.762 -0.047 0.000 1.483 57 H HN 0.265 nan 8.280 nan 0.000 0.558 58 I N -1.718 118.929 120.570 0.129 0.000 2.947 58 I HA 0.309 4.479 4.170 0.002 0.000 0.314 58 I C 0.660 176.816 176.117 0.065 0.000 1.028 58 I CA -0.800 60.544 61.300 0.073 0.000 1.077 58 I CB 1.506 39.542 38.000 0.060 0.000 1.274 58 I HN 0.477 nan 8.210 nan 0.000 0.485 59 D N 1.313 121.739 120.400 0.044 0.000 2.149 59 D HA -0.205 4.436 4.640 0.002 0.000 0.198 59 D C 2.106 178.423 176.300 0.028 0.000 0.990 59 D CA 2.264 56.283 54.000 0.031 0.000 0.839 59 D CB 0.166 40.980 40.800 0.024 0.000 0.948 59 D HN 0.746 nan 8.370 nan 0.000 0.460 60 S N -0.756 114.966 115.700 0.036 0.000 2.469 60 S HA -0.177 4.294 4.470 0.002 0.000 0.238 60 S C 1.763 176.383 174.600 0.033 0.000 0.998 60 S CA 0.654 58.875 58.200 0.035 0.000 0.957 60 S CB -0.346 62.881 63.200 0.044 0.000 0.764 60 S HN 0.374 nan 8.310 nan 0.000 0.514 61 Q N 0.422 120.244 119.800 0.037 0.000 2.389 61 Q HA 0.120 4.461 4.340 0.002 0.000 0.204 61 Q C 1.731 177.707 176.000 -0.039 0.000 0.944 61 Q CA 0.499 56.312 55.803 0.016 0.000 0.908 61 Q CB -0.049 28.714 28.738 0.043 0.000 1.002 61 Q HN 0.425 nan 8.270 nan 0.000 0.493 62 K N 1.325 121.707 120.400 -0.030 0.000 2.009 62 K HA -0.160 4.160 4.320 0.002 0.000 0.210 62 K C 1.769 178.347 176.600 -0.037 0.000 1.049 62 K CA 1.466 57.725 56.287 -0.048 0.000 0.929 62 K CB 0.017 32.503 32.500 -0.023 0.000 0.714 62 K HN 0.035 nan 8.250 nan 0.000 0.440 63 K N -0.227 120.164 120.400 -0.015 0.000 2.148 63 K HA -0.002 4.319 4.320 0.002 0.000 0.204 63 K C 2.084 178.679 176.600 -0.008 0.000 1.050 63 K CA 1.080 57.362 56.287 -0.008 0.000 0.942 63 K CB -0.076 32.425 32.500 0.001 0.000 0.724 63 K HN 0.160 nan 8.250 nan 0.000 0.446 64 A N 1.275 124.092 122.820 -0.006 0.000 2.015 64 A HA -0.086 4.235 4.320 0.002 0.000 0.219 64 A C 2.030 179.609 177.584 -0.008 0.000 1.163 64 A CA 0.999 53.038 52.037 0.002 0.000 0.646 64 A CB -0.468 18.542 19.000 0.016 0.000 0.806 64 A HN 0.149 nan 8.150 nan 0.000 0.448 65 I N -0.293 120.252 120.570 -0.041 0.000 2.202 65 I HA -0.194 3.977 4.170 0.002 0.000 0.242 65 I C 2.302 178.403 176.117 -0.027 0.000 1.091 65 I CA 1.167 62.431 61.300 -0.060 0.000 1.368 65 I CB -0.310 37.598 38.000 -0.154 0.000 1.058 65 I HN 0.246 nan 8.210 nan 0.000 0.410 66 E N 0.604 120.790 120.200 -0.024 0.000 2.150 66 E HA -0.218 4.132 4.350 0.002 0.000 0.193 66 E C 2.119 178.725 176.600 0.010 0.000 0.985 66 E CA 0.872 57.270 56.400 -0.005 0.000 0.814 66 E CB -0.378 29.319 29.700 -0.005 0.000 0.752 66 E HN 0.453 nan 8.360 nan 0.000 0.466 67 R N 0.316 120.821 120.500 0.009 0.000 2.066 67 R HA -0.105 4.236 4.340 0.002 0.000 0.232 67 R C 2.325 178.641 176.300 0.026 0.000 1.131 67 R CA 1.535 57.645 56.100 0.016 0.000 0.955 67 R CB -0.197 30.111 30.300 0.013 0.000 0.851 67 R HN 0.062 nan 8.270 nan 0.000 0.432 68 M N 1.312 120.928 119.600 0.026 0.000 2.159 68 M HA -0.133 4.348 4.480 0.002 0.000 0.263 68 M C 1.571 177.906 176.300 0.057 0.000 1.063 68 M CA 1.838 57.161 55.300 0.038 0.000 1.110 68 M CB 0.024 32.646 32.600 0.036 0.000 1.374 68 M HN 0.035 nan 8.290 nan 0.000 0.411 69 K N -0.217 120.217 120.400 0.057 0.000 2.097 69 K HA -0.143 4.178 4.320 0.002 0.000 0.205 69 K C 1.605 178.269 176.600 0.107 0.000 1.050 69 K CA 1.430 57.772 56.287 0.092 0.000 0.938 69 K CB -0.382 32.160 32.500 0.071 0.000 0.718 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.434 120.873 120.400 0.064 0.000 2.084 70 D HA -0.127 4.514 4.640 0.002 0.000 0.194 70 D C 1.922 178.249 176.300 0.045 0.000 0.990 70 D CA 1.447 55.475 54.000 0.048 0.000 0.826 70 D CB -0.560 40.257 40.800 0.028 0.000 0.971 70 D HN 0.096 nan 8.370 nan 0.000 0.453 71 T N 1.326 115.908 114.554 0.046 0.000 2.684 71 T HA -0.106 4.245 4.350 0.002 0.000 0.267 71 T C 2.226 176.965 174.700 0.065 0.000 1.036 71 T CA 0.693 62.820 62.100 0.044 0.000 1.148 71 T CB -0.372 68.520 68.868 0.040 0.000 0.863 71 T HN 0.117 nan 8.240 nan 0.000 0.436 72 L N 0.446 121.731 121.223 0.103 0.000 2.042 72 L HA -0.112 4.229 4.340 0.002 0.000 0.210 72 L C 2.843 179.789 176.870 0.127 0.000 1.076 72 L CA 1.450 56.381 54.840 0.153 0.000 0.749 72 L CB -0.550 41.637 42.059 0.215 0.000 0.893 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 R N 0.487 121.021 120.500 0.056 0.000 2.080 73 R HA -0.221 4.120 4.340 0.002 0.000 0.236 73 R C 2.301 178.524 176.300 -0.127 0.000 1.137 73 R CA 1.944 57.880 56.100 -0.273 0.000 0.943 73 R CB -0.327 29.823 30.300 -0.251 0.000 0.846 73 R HN 0.210 nan 8.270 nan 0.000 0.431 74 I N 0.889 121.433 120.570 -0.044 0.000 2.676 74 I HA -0.143 4.027 4.170 0.002 0.000 0.259 74 I C 1.527 177.635 176.117 -0.015 0.000 1.194 74 I CA 1.564 62.845 61.300 -0.031 0.000 1.473 74 I CB -0.100 37.889 38.000 -0.019 0.000 1.096 74 I HN 0.189 nan 8.210 nan 0.000 0.443 75 T N -0.422 114.143 114.554 0.019 0.000 2.777 75 T HA -0.208 4.143 4.350 0.002 0.000 0.266 75 T C 1.682 176.403 174.700 0.035 0.000 1.040 75 T CA 1.831 63.953 62.100 0.037 0.000 1.141 75 T CB -0.526 68.388 68.868 0.077 0.000 0.868 75 T HN 0.474 nan 8.240 nan 0.000 0.444 76 Y N 1.965 122.234 120.300 -0.052 0.000 2.070 76 Y HA -0.093 4.457 4.550 0.000 0.000 0.280 76 Y C 2.004 177.857 175.900 -0.078 0.000 1.148 76 Y CA 1.208 59.268 58.100 -0.066 0.000 1.125 76 Y CB -0.662 37.716 38.460 -0.137 0.000 0.975 76 Y HN 0.095 nan 8.280 nan 0.000 0.492 77 L N -0.214 120.897 121.223 -0.187 0.000 2.127 77 L HA -0.211 4.130 4.340 0.002 0.000 0.211 77 L C 2.279 179.015 176.870 -0.222 0.000 1.089 77 L CA 1.991 56.694 54.840 -0.229 0.000 0.757 77 L CB -0.872 41.143 42.059 -0.074 0.000 0.899 77 L HN 0.458 nan 8.230 nan 0.000 0.434 78 T N -4.663 109.797 114.554 -0.157 0.000 3.107 78 T HA 0.063 4.414 4.350 0.002 0.000 0.249 78 T C 0.621 175.249 174.700 -0.120 0.000 1.096 78 T CA -0.174 61.860 62.100 -0.111 0.000 1.012 78 T CB -0.022 68.809 68.868 -0.062 0.000 0.977 78 T HN 0.368 nan 8.240 nan 0.000 0.527 79 E N 0.964 121.058 120.200 -0.177 0.000 2.389 79 E HA -0.136 4.215 4.350 0.002 0.000 0.243 79 E C -0.869 175.699 176.600 -0.053 0.000 1.154 79 E CA 0.338 56.652 56.400 -0.142 0.000 0.723 79 E CB -2.182 27.435 29.700 -0.139 0.000 1.261 79 E HN 0.509 nan 8.360 nan 0.000 0.390 80 T N 1.152 115.689 114.554 -0.028 0.000 2.817 80 T HA 0.179 4.530 4.350 0.002 0.000 0.293 80 T C 0.419 175.144 174.700 0.042 0.000 0.964 80 T CA -0.402 61.701 62.100 0.005 0.000 1.085 80 T CB 1.017 69.889 68.868 0.006 0.000 0.921 80 T HN 0.058 nan 8.240 nan 0.000 0.502 81 K N 3.179 123.600 120.400 0.035 0.000 2.379 81 K HA 0.271 4.592 4.320 0.002 0.000 0.284 81 K C -0.066 176.564 176.600 0.049 0.000 1.044 81 K CA -0.104 56.213 56.287 0.051 0.000 0.974 81 K CB 0.552 33.069 32.500 0.028 0.000 0.962 81 K HN 0.534 nan 8.250 nan 0.000 0.474 82 I N 2.741 123.353 120.570 0.070 0.000 2.396 82 I HA -0.041 4.130 4.170 0.002 0.000 0.292 82 I C 1.167 177.269 176.117 -0.025 0.000 0.999 82 I CA -0.163 61.161 61.300 0.041 0.000 1.310 82 I CB 1.288 39.344 38.000 0.094 0.000 1.404 82 I HN 0.731 nan 8.210 nan 0.000 0.496 83 D N 5.565 125.946 120.400 -0.031 0.000 2.306 83 D HA 0.079 4.720 4.640 0.002 0.000 0.239 83 D C 0.182 176.439 176.300 -0.073 0.000 1.105 83 D CA 1.380 55.353 54.000 -0.045 0.000 0.950 83 D CB 0.494 41.276 40.800 -0.030 0.000 1.036 83 D HN 0.411 nan 8.370 nan 0.000 0.428 84 K N -0.522 119.836 120.400 -0.069 0.000 2.340 84 K HA 0.627 4.948 4.320 0.002 0.000 0.244 84 K C -0.908 175.625 176.600 -0.111 0.000 0.973 84 K CA -0.754 55.480 56.287 -0.087 0.000 0.828 84 K CB 2.623 35.083 32.500 -0.067 0.000 1.226 84 K HN 0.054 nan 8.250 nan 0.000 0.437 85 L N 1.001 122.134 121.223 -0.150 0.000 2.365 85 L HA 0.466 4.807 4.340 0.002 0.000 0.273 85 L C -0.895 175.876 176.870 -0.165 0.000 1.000 85 L CA -1.071 53.644 54.840 -0.209 0.000 0.819 85 L CB 1.991 43.791 42.059 -0.432 0.000 1.284 85 L HN 0.713 nan 8.230 nan 0.000 0.418 86 c N 5.136 123.628 118.600 -0.181 0.000 2.255 86 c HA 0.778 5.349 4.570 0.002 0.000 0.326 86 c C 0.061 173.992 174.090 -0.266 0.000 1.258 86 c CA -0.440 55.771 56.329 -0.196 0.000 1.676 86 c CB -0.051 42.329 42.510 -0.217 0.000 2.314 86 c HN 0.610 nan 8.230 nan 0.000 0.509 87 V N 4.430 124.238 119.914 -0.176 0.000 3.001 87 V HA 0.710 4.830 4.120 0.002 0.000 0.314 87 V C -0.705 175.337 176.094 -0.087 0.000 1.099 87 V CA -0.905 61.325 62.300 -0.116 0.000 0.989 87 V CB 1.659 33.539 31.823 0.095 0.000 1.040 87 V HN 0.908 nan 8.190 nan 0.000 0.434 88 W N 3.169 124.520 121.300 0.085 0.000 2.287 88 W HA 0.343 5.006 4.660 0.006 0.000 0.313 88 W C 0.469 177.057 176.519 0.115 0.000 1.267 88 W CA -0.035 57.358 57.345 0.080 0.000 1.201 88 W CB 1.342 30.828 29.460 0.045 0.000 1.196 88 W HN 1.014 nan 8.180 nan 0.000 0.536 89 N N 0.521 119.412 118.700 0.319 0.000 2.235 89 N HA -0.111 4.630 4.740 0.002 0.000 0.209 89 N C 0.196 175.816 175.510 0.185 0.000 1.122 89 N CA -0.118 53.075 53.050 0.240 0.000 0.845 89 N CB -0.692 37.917 38.487 0.204 0.000 1.004 89 N HN 0.514 nan 8.380 nan 0.000 0.499 90 N N -0.384 118.428 118.700 0.186 0.000 2.295 90 N HA 0.084 4.825 4.740 0.002 0.000 0.221 90 N C -0.552 175.004 175.510 0.077 0.000 1.129 90 N CA -0.452 52.664 53.050 0.109 0.000 0.836 90 N CB 0.306 38.843 38.487 0.083 0.000 1.040 90 N HN -0.108 nan 8.380 nan 0.000 0.494 91 K N 0.260 120.724 120.400 0.108 0.000 2.482 91 K HA 0.402 4.723 4.320 0.002 0.000 0.257 91 K C -1.135 175.513 176.600 0.080 0.000 0.969 91 K CA -0.490 55.844 56.287 0.079 0.000 0.842 91 K CB 2.175 34.730 32.500 0.092 0.000 1.359 91 K HN -0.088 nan 8.250 nan 0.000 0.441 92 T N 3.030 117.611 114.554 0.046 0.000 2.881 92 T HA 0.419 4.770 4.350 0.002 0.000 0.291 92 T C -2.330 172.375 174.700 0.007 0.000 0.990 92 T CA -1.218 60.896 62.100 0.024 0.000 0.976 92 T CB 1.671 70.545 68.868 0.010 0.000 0.970 92 T HN 0.356 nan 8.240 nan 0.000 0.438 93 P HA 0.187 nan 4.420 nan 0.000 0.273 93 P C -0.105 177.230 177.300 0.058 0.000 1.250 93 P CA -0.550 62.533 63.100 -0.029 0.000 0.793 93 P CB 0.490 32.134 31.700 -0.094 0.000 1.011 94 N N -0.505 118.249 118.700 0.090 0.000 2.407 94 N HA 0.074 4.815 4.740 0.002 0.000 0.250 94 N C 0.134 175.846 175.510 0.337 0.000 1.236 94 N CA 0.219 53.425 53.050 0.261 0.000 0.879 94 N CB 0.217 38.929 38.487 0.376 0.000 1.088 94 N HN 0.339 nan 8.380 nan 0.000 0.450 95 S N 2.520 118.422 115.700 0.336 0.000 2.480 95 S HA 0.336 4.807 4.470 0.002 0.000 0.286 95 S C -0.087 174.717 174.600 0.339 0.000 1.180 95 S CA -0.854 57.555 58.200 0.348 0.000 1.075 95 S CB 0.342 63.770 63.200 0.381 0.000 0.996 95 S HN 0.322 nan 8.310 nan 0.000 0.487 96 I N 4.714 125.424 120.570 0.233 0.000 2.471 96 I HA 0.224 4.395 4.170 0.002 0.000 0.286 96 I C 1.132 177.280 176.117 0.052 0.000 1.079 96 I CA -0.227 61.117 61.300 0.073 0.000 1.398 96 I CB 1.176 39.205 38.000 0.049 0.000 1.403 96 I HN 0.876 nan 8.210 nan 0.000 0.530 97 A N 5.400 128.062 122.820 -0.263 0.000 2.055 97 A HA 0.711 5.032 4.320 0.002 0.000 0.205 97 A C 0.779 178.211 177.584 -0.253 0.000 1.235 97 A CA 0.636 52.386 52.037 -0.479 0.000 0.822 97 A CB 0.325 18.540 19.000 -1.308 0.000 0.903 97 A HN 0.744 nan 8.150 nan 0.000 0.473 98 A N -1.018 121.673 122.820 -0.214 0.000 2.612 98 A HA 0.702 5.022 4.320 0.002 0.000 0.293 98 A C -1.264 176.257 177.584 -0.105 0.000 1.075 98 A CA -0.259 51.702 52.037 -0.127 0.000 0.680 98 A CB 0.729 19.655 19.000 -0.123 0.000 1.279 98 A HN 0.665 nan 8.150 nan 0.000 0.411 99 I N 0.639 121.172 120.570 -0.062 0.000 2.865 99 I HA 0.758 4.929 4.170 0.002 0.000 0.302 99 I C -0.403 175.694 176.117 -0.034 0.000 1.140 99 I CA -0.360 60.910 61.300 -0.050 0.000 1.021 99 I CB 2.372 40.362 38.000 -0.016 0.000 1.233 99 I HN 0.992 nan 8.210 nan 0.000 0.427 100 S N 6.222 121.903 115.700 -0.033 0.000 2.569 100 S HA 0.813 5.284 4.470 0.002 0.000 0.280 100 S C -0.984 173.608 174.600 -0.014 0.000 1.111 100 S CA -0.854 57.333 58.200 -0.022 0.000 0.887 100 S CB 2.052 65.235 63.200 -0.028 0.000 1.095 100 S HN 0.612 nan 8.310 nan 0.000 0.476 101 M N 1.992 121.588 119.600 -0.006 0.000 2.501 101 M HA 0.577 5.058 4.480 0.002 0.000 0.293 101 M C -1.151 175.147 176.300 -0.003 0.000 1.192 101 M CA -0.448 54.852 55.300 -0.000 0.000 0.886 101 M CB 2.869 35.474 32.600 0.010 0.000 1.710 101 M HN 0.929 nan 8.290 nan 0.000 0.457 102 K N 1.478 121.876 120.400 -0.004 0.000 2.527 102 K HA 0.596 4.917 4.320 0.002 0.000 0.260 102 K C -1.983 174.615 176.600 -0.003 0.000 0.937 102 K CA -0.828 55.456 56.287 -0.005 0.000 0.826 102 K CB 2.583 35.078 32.500 -0.008 0.000 1.359 102 K HN 0.826 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667