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 3fwc_1_D DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.583 177.584 -0.002 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 7 Q N -0.001 119.797 119.800 -0.003 0.000 2.050 7 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 7 Q C 0.769 176.767 176.000 -0.002 0.000 0.980 7 Q CA 2.489 58.292 55.803 -0.001 0.000 0.840 7 Q CB -0.603 28.134 28.738 -0.001 0.000 0.898 7 Q HN 1.216 nan 8.270 nan 0.000 0.424 8 L N 0.314 121.531 121.223 -0.010 0.000 3.717 8 L HA -0.347 3.993 4.340 -0.000 0.000 0.414 8 L C 1.273 178.133 176.870 -0.017 0.000 1.228 8 L CA 0.944 55.773 54.840 -0.019 0.000 0.918 8 L CB -1.615 40.437 42.059 -0.012 0.000 1.865 8 L HN 0.476 nan 8.230 nan 0.000 0.922 9 K N -0.396 119.998 120.400 -0.010 0.000 2.148 9 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 9 K C 1.938 178.525 176.600 -0.022 0.000 1.050 9 K CA 1.551 57.837 56.287 -0.001 0.000 0.942 9 K CB -0.202 32.303 32.500 0.009 0.000 0.724 9 K HN 0.486 nan 8.250 nan 0.000 0.446 10 S N 1.068 116.742 115.700 -0.042 0.000 2.387 10 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 10 S C 2.116 176.636 174.600 -0.133 0.000 1.035 10 S CA 1.271 59.427 58.200 -0.074 0.000 1.014 10 S CB -0.520 62.639 63.200 -0.069 0.000 0.836 10 S HN 0.466 nan 8.310 nan 0.000 0.466 11 Q N 0.304 120.011 119.800 -0.154 0.000 2.096 11 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 11 Q C 2.092 177.849 176.000 -0.405 0.000 0.982 11 Q CA 1.707 57.322 55.803 -0.314 0.000 0.850 11 Q CB -0.449 28.162 28.738 -0.211 0.000 0.901 11 Q HN 0.580 nan 8.270 nan 0.000 0.422 12 I N 0.528 121.025 120.570 -0.123 0.000 2.353 12 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 12 I C 2.260 178.425 176.117 0.080 0.000 1.119 12 I CA 1.248 62.585 61.300 0.061 0.000 1.417 12 I CB -0.437 37.642 38.000 0.132 0.000 1.078 12 I HN 0.133 nan 8.210 nan 0.000 0.421 13 Q N -0.163 119.633 119.800 -0.006 0.000 2.096 13 Q HA -0.314 4.025 4.340 -0.000 0.000 0.204 13 Q C 2.262 178.204 176.000 -0.098 0.000 0.982 13 Q CA 1.822 57.604 55.803 -0.035 0.000 0.850 13 Q CB -0.182 28.506 28.738 -0.083 0.000 0.901 13 Q HN 0.442 nan 8.270 nan 0.000 0.422 14 Q N -0.038 119.655 119.800 -0.177 0.000 2.050 14 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 14 Q C 1.418 177.378 176.000 -0.067 0.000 0.980 14 Q CA 1.815 57.493 55.803 -0.208 0.000 0.840 14 Q CB -0.334 28.181 28.738 -0.372 0.000 0.898 14 Q HN 0.572 nan 8.270 nan 0.000 0.424 15 Y N -0.942 119.422 120.300 0.107 0.000 2.184 15 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 15 Y C 2.056 178.017 175.900 0.102 0.000 1.129 15 Y CA 0.165 58.380 58.100 0.191 0.000 1.144 15 Y CB -0.119 38.546 38.460 0.341 0.000 0.995 15 Y HN 0.153 nan 8.280 nan 0.000 0.513 16 L N -0.146 121.154 121.223 0.128 0.000 2.021 16 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 16 L C 2.173 178.975 176.870 -0.113 0.000 1.074 16 L CA 1.527 56.193 54.840 -0.292 0.000 0.760 16 L CB -0.704 41.306 42.059 -0.083 0.000 0.889 16 L HN 0.047 nan 8.230 nan 0.000 0.433 17 V N -1.049 118.842 119.914 -0.038 0.000 2.379 17 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 17 V C 2.375 178.467 176.094 -0.004 0.000 1.044 17 V CA 1.743 64.013 62.300 -0.049 0.000 1.036 17 V CB -0.453 31.268 31.823 -0.169 0.000 0.664 17 V HN 0.472 nan 8.190 nan 0.000 0.453 18 E N 0.547 120.773 120.200 0.042 0.000 2.204 18 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 18 E C 2.144 178.787 176.600 0.071 0.000 0.989 18 E CA 1.374 57.817 56.400 0.073 0.000 0.824 18 E CB -0.106 29.678 29.700 0.141 0.000 0.756 18 E HN 0.719 nan 8.360 nan 0.000 0.477 19 S N -1.203 114.539 115.700 0.069 0.000 2.593 19 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 19 S C 1.611 176.219 174.600 0.012 0.000 0.966 19 S CA 0.388 58.625 58.200 0.062 0.000 0.914 19 S CB 0.575 63.849 63.200 0.122 0.000 0.776 19 S HN 0.355 nan 8.310 nan 0.000 0.523 20 G N 1.815 110.613 108.800 -0.003 0.000 2.225 20 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 20 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 20 G C 0.718 175.600 174.900 -0.029 0.000 0.988 20 G CA 0.428 45.526 45.100 -0.004 0.000 0.625 20 G HN 0.586 nan 8.290 nan 0.000 0.527 21 N N -0.803 117.839 118.700 -0.098 0.000 2.223 21 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 21 N C 1.765 177.205 175.510 -0.117 0.000 1.016 21 N CA 1.425 54.381 53.050 -0.157 0.000 0.863 21 N CB -0.258 38.004 38.487 -0.375 0.000 0.983 21 N HN 0.562 nan 8.380 nan 0.000 0.429 22 Y N 1.708 121.895 120.300 -0.189 0.000 2.128 22 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 22 Y C 2.467 178.313 175.900 -0.091 0.000 1.154 22 Y CA 1.749 59.769 58.100 -0.134 0.000 1.149 22 Y CB -0.075 38.319 38.460 -0.109 0.000 0.976 22 Y HN 0.124 nan 8.280 nan 0.000 0.505 23 E N -0.151 120.104 120.200 0.092 0.000 2.028 23 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 23 E C 2.155 178.731 176.600 -0.039 0.000 0.988 23 E CA 1.489 57.911 56.400 0.037 0.000 0.799 23 E CB -0.353 29.375 29.700 0.047 0.000 0.755 23 E HN 0.536 nan 8.360 nan 0.000 0.447 24 L N 0.794 121.990 121.223 -0.045 0.000 2.042 24 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 24 L C 2.517 179.335 176.870 -0.086 0.000 1.076 24 L CA 1.082 55.890 54.840 -0.054 0.000 0.749 24 L CB -0.363 41.669 42.059 -0.045 0.000 0.893 24 L HN 0.301 nan 8.230 nan 0.000 0.432 25 I N -1.220 119.271 120.570 -0.131 0.000 2.252 25 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 25 I C 2.581 178.587 176.117 -0.185 0.000 1.102 25 I CA 0.964 62.166 61.300 -0.163 0.000 1.385 25 I CB -0.272 37.599 38.000 -0.215 0.000 1.064 25 I HN 0.188 nan 8.210 nan 0.000 0.414 26 S N 1.189 116.755 115.700 -0.223 0.000 2.348 26 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 26 S C 1.740 176.268 174.600 -0.120 0.000 1.033 26 S CA 1.519 59.602 58.200 -0.196 0.000 1.010 26 S CB -0.412 62.685 63.200 -0.172 0.000 0.891 26 S HN 0.437 nan 8.310 nan 0.000 0.442 27 N N 1.225 119.874 118.700 -0.084 0.000 2.149 27 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 27 N C 1.653 177.127 175.510 -0.060 0.000 1.019 27 N CA 1.035 54.053 53.050 -0.055 0.000 0.857 27 N CB -0.385 38.081 38.487 -0.035 0.000 0.997 27 N HN 0.555 nan 8.380 nan 0.000 0.426 28 E N -0.260 119.897 120.200 -0.072 0.000 2.204 28 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 28 E C 1.720 178.269 176.600 -0.085 0.000 0.989 28 E CA 0.276 56.636 56.400 -0.067 0.000 0.824 28 E CB 0.032 29.692 29.700 -0.066 0.000 0.756 28 E HN 0.136 nan 8.360 nan 0.000 0.477 29 L N 1.229 122.384 121.223 -0.114 0.000 2.044 29 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 29 L C 1.746 178.526 176.870 -0.151 0.000 1.075 29 L CA 1.833 56.585 54.840 -0.146 0.000 0.747 29 L CB -0.264 41.687 42.059 -0.180 0.000 0.903 29 L HN -0.104 nan 8.230 nan 0.000 0.435 30 K N -0.230 120.097 120.400 -0.121 0.000 2.152 30 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 30 K C 2.069 178.641 176.600 -0.048 0.000 1.048 30 K CA 1.282 57.517 56.287 -0.086 0.000 0.933 30 K CB -0.392 32.081 32.500 -0.045 0.000 0.721 30 K HN 0.508 nan 8.250 nan 0.000 0.447 31 A N 1.615 124.407 122.820 -0.045 0.000 1.858 31 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 31 A C 2.131 179.703 177.584 -0.020 0.000 1.190 31 A CA 1.626 53.649 52.037 -0.023 0.000 0.617 31 A CB -0.473 18.511 19.000 -0.026 0.000 0.827 31 A HN 0.238 nan 8.150 nan 0.000 0.443 32 R N -0.443 120.030 120.500 -0.044 0.000 2.115 32 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 32 R C 1.924 178.206 176.300 -0.030 0.000 1.100 32 R CA 0.977 57.054 56.100 -0.038 0.000 0.980 32 R CB -0.339 29.926 30.300 -0.058 0.000 0.875 32 R HN 0.524 nan 8.270 nan 0.000 0.445 33 L N 0.494 121.672 121.223 -0.075 0.000 2.083 33 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 33 L C 2.316 179.276 176.870 0.150 0.000 1.083 33 L CA 0.718 55.527 54.840 -0.052 0.000 0.752 33 L CB -0.381 41.492 42.059 -0.310 0.000 0.899 33 L HN 0.276 nan 8.230 nan 0.000 0.433 34 L N -0.407 120.877 121.223 0.102 0.000 2.044 34 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 34 L C 2.619 179.541 176.870 0.087 0.000 1.075 34 L CA 1.669 56.579 54.840 0.117 0.000 0.747 34 L CB -0.462 41.642 42.059 0.076 0.000 0.903 34 L HN 0.210 nan 8.230 nan 0.000 0.435 35 Q N -0.307 119.526 119.800 0.055 0.000 2.061 35 Q HA -0.252 4.087 4.340 -0.000 0.000 0.204 35 Q C 1.479 177.510 176.000 0.052 0.000 0.984 35 Q CA 1.915 57.742 55.803 0.041 0.000 0.846 35 Q CB -0.253 28.498 28.738 0.022 0.000 0.902 35 Q HN 0.723 nan 8.270 nan 0.000 0.421 36 E N -0.381 119.859 120.200 0.067 0.000 2.416 36 E HA 0.100 4.450 4.350 -0.000 0.000 0.189 36 E C 0.713 177.378 176.600 0.108 0.000 1.091 36 E CA 0.403 56.848 56.400 0.075 0.000 0.889 36 E CB -0.022 29.719 29.700 0.068 0.000 1.015 36 E HN 0.371 nan 8.360 nan 0.000 0.479 37 G N 1.180 110.045 108.800 0.109 0.000 2.175 37 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.265 37 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.265 37 G C 0.354 175.329 174.900 0.124 0.000 0.979 37 G CA 0.355 45.510 45.100 0.092 0.000 0.663 37 G HN 0.641 nan 8.290 nan 0.000 0.533 38 W N 0.231 121.527 121.300 -0.006 0.000 2.392 38 W HA 0.060 4.720 4.660 0.000 0.000 0.279 38 W C 1.996 178.511 176.519 -0.006 0.000 1.225 38 W CA 2.089 59.430 57.345 -0.007 0.000 1.233 38 W CB -0.126 29.329 29.460 -0.008 0.000 1.122 38 W HN 0.158 nan 8.180 nan 0.000 0.561 39 V N 0.771 120.798 119.914 0.188 0.000 2.379 39 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 39 V C 1.885 177.880 176.094 -0.164 0.000 1.044 39 V CA 2.308 64.593 62.300 -0.026 0.000 1.036 39 V CB -0.823 31.096 31.823 0.161 0.000 0.664 39 V HN 0.001 nan 8.190 nan 0.000 0.453 40 D N 0.146 120.498 120.400 -0.080 0.000 2.178 40 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 40 D C 2.216 178.425 176.300 -0.152 0.000 0.980 40 D CA 1.019 54.965 54.000 -0.089 0.000 0.842 40 D CB -0.175 40.602 40.800 -0.039 0.000 0.948 40 D HN 0.392 nan 8.370 nan 0.000 0.472 41 K N -0.007 120.268 120.400 -0.209 0.000 2.362 41 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 41 K C 1.758 178.156 176.600 -0.337 0.000 1.046 41 K CA 0.387 56.529 56.287 -0.242 0.000 0.952 41 K CB 0.413 32.771 32.500 -0.237 0.000 0.753 41 K HN 0.075 nan 8.250 nan 0.000 0.466 42 V N 0.840 120.470 119.914 -0.474 0.000 2.795 42 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 42 V C 2.071 178.008 176.094 -0.261 0.000 1.069 42 V CA 0.918 62.946 62.300 -0.454 0.000 1.089 42 V CB -0.117 31.273 31.823 -0.721 0.000 0.756 42 V HN 0.194 nan 8.190 nan 0.000 0.471 43 K N 0.080 120.354 120.400 -0.210 0.000 2.280 43 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 43 K C 1.482 178.020 176.600 -0.103 0.000 1.047 43 K CA 1.562 57.776 56.287 -0.122 0.000 0.942 43 K CB 0.005 32.454 32.500 -0.085 0.000 0.739 43 K HN 0.439 nan 8.250 nan 0.000 0.457 44 D N 0.451 120.778 120.400 -0.121 0.000 2.202 44 D HA -0.107 4.533 4.640 -0.000 0.000 0.214 44 D C 1.744 177.987 176.300 -0.095 0.000 0.967 44 D CA 0.500 54.444 54.000 -0.094 0.000 0.871 44 D CB -0.225 40.522 40.800 -0.089 0.000 1.020 44 D HN 0.077 nan 8.370 nan 0.000 0.474 45 L N 0.990 122.140 121.223 -0.123 0.000 2.129 45 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 45 L C 2.020 178.831 176.870 -0.098 0.000 1.087 45 L CA 1.567 56.340 54.840 -0.111 0.000 0.757 45 L CB -0.583 41.394 42.059 -0.137 0.000 0.896 45 L HN -0.011 nan 8.230 nan 0.000 0.434 46 T N -1.188 113.302 114.554 -0.106 0.000 2.951 46 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 46 T C 1.845 176.504 174.700 -0.069 0.000 1.073 46 T CA 1.292 63.336 62.100 -0.094 0.000 1.134 46 T CB -0.054 68.757 68.868 -0.095 0.000 0.884 46 T HN 0.350 nan 8.240 nan 0.000 0.479 47 K N 1.304 121.668 120.400 -0.061 0.000 2.167 47 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 47 K C 2.772 179.347 176.600 -0.041 0.000 1.052 47 K CA 1.184 57.445 56.287 -0.044 0.000 0.956 47 K CB -0.046 32.431 32.500 -0.039 0.000 0.735 47 K HN 0.372 nan 8.250 nan 0.000 0.451 48 S N 1.482 117.154 115.700 -0.047 0.000 2.348 48 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 48 S C 1.824 176.401 174.600 -0.038 0.000 1.033 48 S CA 0.896 59.072 58.200 -0.040 0.000 1.010 48 S CB -0.259 62.916 63.200 -0.043 0.000 0.891 48 S HN 0.139 nan 8.310 nan 0.000 0.442 49 E N 1.365 121.537 120.200 -0.047 0.000 2.118 49 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 49 E C 2.107 178.684 176.600 -0.039 0.000 0.992 49 E CA 1.222 57.595 56.400 -0.046 0.000 0.804 49 E CB -0.478 29.185 29.700 -0.061 0.000 0.741 49 E HN 0.644 nan 8.360 nan 0.000 0.458 50 M N 0.534 120.111 119.600 -0.038 0.000 2.200 50 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 50 M C 1.593 177.883 176.300 -0.018 0.000 1.066 50 M CA 0.886 56.171 55.300 -0.025 0.000 1.127 50 M CB -0.120 32.468 32.600 -0.021 0.000 1.379 50 M HN -0.038 nan 8.290 nan 0.000 0.420 51 N N 0.701 119.389 118.700 -0.020 0.000 2.331 51 N HA -0.001 4.739 4.740 -0.000 0.000 0.180 51 N C 1.534 177.036 175.510 -0.015 0.000 1.019 51 N CA 1.043 54.084 53.050 -0.016 0.000 0.881 51 N CB -0.256 38.220 38.487 -0.017 0.000 0.972 51 N HN 0.346 nan 8.380 nan 0.000 0.435 52 I N -0.059 120.500 120.570 -0.018 0.000 2.090 52 I HA -0.197 3.973 4.170 -0.000 0.000 0.236 52 I C 0.452 176.562 176.117 -0.012 0.000 1.064 52 I CA 0.904 62.195 61.300 -0.016 0.000 1.324 52 I CB -0.034 37.954 38.000 -0.019 0.000 1.044 52 I HN 0.115 nan 8.210 nan 0.000 0.399 53 N N 0.466 119.158 118.700 -0.013 0.000 2.519 53 N HA 0.087 4.827 4.740 -0.000 0.000 0.286 53 N C -0.683 174.823 175.510 -0.006 0.000 1.079 53 N CA -0.242 52.803 53.050 -0.008 0.000 0.878 53 N CB 1.294 39.776 38.487 -0.008 0.000 1.375 53 N HN -0.078 nan 8.380 nan 0.000 0.514 54 E N 1.844 122.043 120.200 -0.002 0.000 2.338 54 E HA 0.253 4.603 4.350 -0.000 0.000 0.231 54 E C -0.029 176.575 176.600 0.008 0.000 1.231 54 E CA 0.075 56.477 56.400 0.003 0.000 1.490 54 E CB -0.249 29.453 29.700 0.004 0.000 1.360 54 E HN 0.447 nan 8.360 nan 0.000 0.435 55 S N -1.162 114.542 115.700 0.006 0.000 2.613 55 S HA 0.051 4.520 4.470 -0.000 0.000 0.235 55 S C 0.395 175.002 174.600 0.012 0.000 1.073 55 S CA 0.298 58.503 58.200 0.009 0.000 0.899 55 S CB 0.033 63.236 63.200 0.006 0.000 0.818 55 S HN 0.428 nan 8.310 nan 0.000 0.484 56 T N 3.641 118.199 114.554 0.007 0.000 2.853 56 T HA 0.325 4.675 4.350 -0.000 0.000 0.298 56 T C 0.060 174.770 174.700 0.016 0.000 0.978 56 T CA -0.707 61.397 62.100 0.006 0.000 1.152 56 T CB 0.172 69.036 68.868 -0.006 0.000 0.914 56 T HN 0.510 nan 8.240 nan 0.000 0.539 57 N N 2.490 121.209 118.700 0.032 0.000 2.347 57 N HA 0.155 4.895 4.740 -0.000 0.000 0.253 57 N C 0.666 176.231 175.510 0.093 0.000 1.274 57 N CA -1.236 51.857 53.050 0.071 0.000 0.941 57 N CB 0.025 38.559 38.487 0.078 0.000 1.200 57 N HN 0.477 nan 8.380 nan 0.000 0.514 58 F N 0.029 119.978 119.950 -0.002 0.000 2.063 58 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 58 F C 2.037 177.837 175.800 -0.000 0.000 1.109 58 F CA 2.316 60.315 58.000 -0.002 0.000 1.212 58 F CB -0.787 38.213 39.000 -0.000 0.000 0.973 58 F HN 0.510 nan 8.300 nan 0.000 0.480 59 T N 0.439 115.108 114.554 0.193 0.000 2.635 59 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 59 T C 1.868 176.541 174.700 -0.045 0.000 1.040 59 T CA 1.970 64.120 62.100 0.083 0.000 1.156 59 T CB -0.400 68.539 68.868 0.118 0.000 0.863 59 T HN 0.445 nan 8.240 nan 0.000 0.430 60 Q N -0.048 119.737 119.800 -0.026 0.000 2.096 60 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 60 Q C 2.432 178.381 176.000 -0.086 0.000 0.982 60 Q CA 1.090 56.868 55.803 -0.041 0.000 0.850 60 Q CB -0.287 28.440 28.738 -0.020 0.000 0.901 60 Q HN 0.424 nan 8.270 nan 0.000 0.422 61 I N 0.668 121.161 120.570 -0.128 0.000 2.127 61 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 61 I C 2.401 178.391 176.117 -0.213 0.000 1.075 61 I CA 0.996 62.197 61.300 -0.164 0.000 1.334 61 I CB -1.031 36.851 38.000 -0.197 0.000 1.040 61 I HN 0.255 nan 8.210 nan 0.000 0.405 62 L N 0.754 121.775 121.223 -0.336 0.000 1.990 62 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 62 L C 2.729 179.511 176.870 -0.147 0.000 1.072 62 L CA 1.901 56.556 54.840 -0.308 0.000 0.755 62 L CB -0.782 41.036 42.059 -0.402 0.000 0.889 62 L HN 0.109 nan 8.230 nan 0.000 0.432 63 S N -1.309 114.328 115.700 -0.105 0.000 2.365 63 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 63 S C 1.796 176.366 174.600 -0.049 0.000 1.039 63 S CA 1.861 60.028 58.200 -0.054 0.000 1.033 63 S CB -0.580 62.599 63.200 -0.035 0.000 0.887 63 S HN 0.619 nan 8.310 nan 0.000 0.447 64 T N 1.611 116.128 114.554 -0.061 0.000 2.833 64 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 64 T C 1.829 176.499 174.700 -0.051 0.000 1.054 64 T CA 1.173 63.243 62.100 -0.050 0.000 1.135 64 T CB -0.241 68.594 68.868 -0.054 0.000 0.869 64 T HN 0.214 nan 8.240 nan 0.000 0.466 65 V N 0.788 120.660 119.914 -0.070 0.000 2.446 65 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 65 V C 2.411 178.483 176.094 -0.036 0.000 1.039 65 V CA 1.174 63.433 62.300 -0.068 0.000 1.045 65 V CB -0.478 31.285 31.823 -0.101 0.000 0.681 65 V HN 0.431 nan 8.190 nan 0.000 0.459 66 E N 0.297 120.483 120.200 -0.024 0.000 2.033 66 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 66 E C -0.204 176.417 176.600 0.035 0.000 1.011 66 E CA 2.248 58.658 56.400 0.016 0.000 0.815 66 E CB -1.095 28.613 29.700 0.014 0.000 0.755 66 E HN 0.512 nan 8.360 nan 0.000 0.451 67 P HA -0.170 nan 4.420 nan 0.000 0.218 67 P C 0.718 178.039 177.300 0.034 0.000 1.148 67 P CA 1.484 64.600 63.100 0.026 0.000 0.822 67 P CB 0.063 31.770 31.700 0.012 0.000 0.784 68 K N -0.532 119.880 120.400 0.020 0.000 2.031 68 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 68 K C 2.194 178.824 176.600 0.050 0.000 1.049 68 K CA 1.391 57.689 56.287 0.018 0.000 0.939 68 K CB -0.656 31.836 32.500 -0.014 0.000 0.717 68 K HN 0.009 nan 8.250 nan 0.000 0.438 69 A N 1.473 124.329 122.820 0.059 0.000 1.933 69 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 69 A C 2.033 179.823 177.584 0.342 0.000 1.175 69 A CA 1.157 53.287 52.037 0.155 0.000 0.628 69 A CB -0.526 18.545 19.000 0.119 0.000 0.814 69 A HN 0.262 nan 8.150 nan 0.000 0.444 70 L N -0.613 120.736 121.223 0.211 0.000 2.353 70 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 70 L C 1.798 178.740 176.870 0.120 0.000 1.133 70 L CA 1.888 56.819 54.840 0.152 0.000 0.798 70 L CB -0.342 41.769 42.059 0.087 0.000 0.922 70 L HN 0.371 nan 8.230 nan 0.000 0.445 71 E N -1.265 119.010 120.200 0.124 0.000 2.307 71 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 71 E C 2.056 178.730 176.600 0.124 0.000 0.975 71 E CA 0.478 56.933 56.400 0.092 0.000 0.878 71 E CB 0.088 29.824 29.700 0.060 0.000 0.845 71 E HN 0.561 nan 8.360 nan 0.000 0.488 72 M N 1.383 121.103 119.600 0.199 0.000 2.446 72 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 72 M C 1.032 177.514 176.300 0.303 0.000 1.066 72 M CA 0.443 55.887 55.300 0.240 0.000 1.087 72 M CB -0.341 32.397 32.600 0.230 0.000 1.406 72 M HN -0.162 nan 8.290 nan 0.000 0.459 73 V N 1.076 121.130 119.914 0.233 0.000 2.434 73 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 73 V C 0.714 176.823 176.094 0.025 0.000 1.005 73 V CA -1.075 61.242 62.300 0.028 0.000 1.089 73 V CB -0.878 30.882 31.823 -0.106 0.000 0.978 73 V HN 0.364 nan 8.190 nan 0.000 0.474 74 S N 2.564 118.279 115.700 0.024 0.000 2.572 74 S HA 0.027 4.497 4.470 -0.000 0.000 0.267 74 S C 0.668 175.262 174.600 -0.011 0.000 1.361 74 S CA 0.316 58.526 58.200 0.017 0.000 1.009 74 S CB 0.855 64.066 63.200 0.018 0.000 0.888 74 S HN 0.856 nan 8.310 nan 0.000 0.553 75 D N 0.169 120.566 120.400 -0.004 0.000 2.348 75 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 75 D C 2.004 178.294 176.300 -0.017 0.000 0.998 75 D CA 0.947 54.940 54.000 -0.011 0.000 0.873 75 D CB -0.158 40.640 40.800 -0.003 0.000 0.925 75 D HN 0.674 nan 8.370 nan 0.000 0.524 76 S N -1.615 114.076 115.700 -0.016 0.000 2.461 76 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 76 S C 1.853 176.434 174.600 -0.032 0.000 1.005 76 S CA 0.849 59.038 58.200 -0.018 0.000 0.942 76 S CB -0.112 63.081 63.200 -0.012 0.000 0.776 76 S HN 0.013 nan 8.310 nan 0.000 0.514 77 T N 1.988 116.515 114.554 -0.045 0.000 2.937 77 T HA 0.141 4.491 4.350 -0.000 0.000 0.260 77 T C 1.923 176.575 174.700 -0.080 0.000 1.051 77 T CA 0.633 62.690 62.100 -0.072 0.000 1.141 77 T CB -0.162 68.644 68.868 -0.104 0.000 0.879 77 T HN 0.375 nan 8.240 nan 0.000 0.459 78 R N 0.792 121.251 120.500 -0.069 0.000 2.096 78 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 78 R C 2.503 178.774 176.300 -0.048 0.000 1.127 78 R CA 1.305 57.367 56.100 -0.063 0.000 0.968 78 R CB -0.162 30.110 30.300 -0.046 0.000 0.861 78 R HN 0.332 nan 8.270 nan 0.000 0.440 79 E N 0.377 120.555 120.200 -0.037 0.000 2.023 79 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 79 E C 1.880 178.462 176.600 -0.030 0.000 1.003 79 E CA 2.470 58.853 56.400 -0.027 0.000 0.809 79 E CB -0.329 29.358 29.700 -0.020 0.000 0.755 79 E HN 0.354 nan 8.360 nan 0.000 0.449 80 T N -1.754 112.778 114.554 -0.037 0.000 2.778 80 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 80 T C 1.996 176.668 174.700 -0.045 0.000 1.050 80 T CA 1.591 63.668 62.100 -0.037 0.000 1.137 80 T CB -0.796 68.045 68.868 -0.044 0.000 0.860 80 T HN 0.035 nan 8.240 nan 0.000 0.468 81 V N 0.990 120.868 119.914 -0.061 0.000 2.427 81 V HA 0.005 4.125 4.120 -0.000 0.000 0.248 81 V C 2.571 178.635 176.094 -0.049 0.000 1.051 81 V CA 1.403 63.658 62.300 -0.074 0.000 1.048 81 V CB -0.743 31.021 31.823 -0.099 0.000 0.666 81 V HN 0.379 nan 8.190 nan 0.000 0.456 82 L N 0.349 121.553 121.223 -0.033 0.000 2.027 82 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 82 L C 2.499 179.369 176.870 0.000 0.000 1.074 82 L CA 2.205 57.037 54.840 -0.013 0.000 0.745 82 L CB -0.644 41.409 42.059 -0.010 0.000 0.898 82 L HN 0.250 nan 8.230 nan 0.000 0.433 83 K N -0.914 119.484 120.400 -0.004 0.000 2.044 83 K HA -0.264 4.055 4.320 -0.000 0.000 0.210 83 K C 2.077 178.687 176.600 0.016 0.000 1.049 83 K CA 2.126 58.416 56.287 0.005 0.000 0.927 83 K CB -0.186 32.313 32.500 -0.002 0.000 0.713 83 K HN 0.490 nan 8.250 nan 0.000 0.443 84 Q N -0.136 119.667 119.800 0.006 0.000 2.224 84 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 84 Q C 2.071 178.101 176.000 0.050 0.000 0.970 84 Q CA 1.104 56.917 55.803 0.017 0.000 0.865 84 Q CB 0.116 28.843 28.738 -0.019 0.000 0.922 84 Q HN 0.449 nan 8.270 nan 0.000 0.445 85 I N -0.300 120.294 120.570 0.041 0.000 2.703 85 I HA -0.151 4.019 4.170 -0.000 0.000 0.259 85 I C 2.277 178.472 176.117 0.130 0.000 1.151 85 I CA 0.401 61.753 61.300 0.086 0.000 1.470 85 I CB -0.085 37.942 38.000 0.046 0.000 1.112 85 I HN 0.119 nan 8.210 nan 0.000 0.437 86 R N 1.141 121.688 120.500 0.079 0.000 2.082 86 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 86 R C 2.154 178.500 176.300 0.078 0.000 1.136 86 R CA 1.843 57.983 56.100 0.067 0.000 0.935 86 R CB -0.324 29.999 30.300 0.037 0.000 0.842 86 R HN 0.380 nan 8.270 nan 0.000 0.430 87 E N -0.335 119.912 120.200 0.078 0.000 2.130 87 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 87 E C 1.756 178.416 176.600 0.100 0.000 0.998 87 E CA 1.416 57.859 56.400 0.072 0.000 0.806 87 E CB -0.231 29.510 29.700 0.068 0.000 0.738 87 E HN 0.276 nan 8.360 nan 0.000 0.459 88 F N 1.061 121.021 119.950 0.016 0.000 2.234 88 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 88 F C 1.994 177.816 175.800 0.036 0.000 1.087 88 F CA 0.627 58.644 58.000 0.027 0.000 1.340 88 F CB -0.029 38.995 39.000 0.039 0.000 1.031 88 F HN -0.026 nan 8.300 nan 0.000 0.500 89 L N 1.045 122.274 121.223 0.010 0.000 2.017 89 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 89 L C 2.189 178.981 176.870 -0.131 0.000 1.073 89 L CA 2.038 56.838 54.840 -0.068 0.000 0.745 89 L CB -1.207 40.884 42.059 0.054 0.000 0.894 89 L HN 0.193 nan 8.230 nan 0.000 0.432 90 E N 0.146 120.299 120.200 -0.079 0.000 2.510 90 E HA -0.113 4.237 4.350 -0.000 0.000 0.202 90 E C 0.559 177.092 176.600 -0.111 0.000 1.072 90 E CA 0.436 56.794 56.400 -0.070 0.000 0.883 90 E CB -0.084 29.595 29.700 -0.035 0.000 0.818 90 E HN 0.616 nan 8.360 nan 0.000 0.548 91 E N 0.000 120.082 120.200 -0.197 0.000 2.725 91 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 91 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 91 E CB 0.000 29.535 29.700 -0.274 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440