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 3gwh_1_B DATA FIRST_RESID 11 DATA SEQUENCE QHSQLMAQLV EVIEDSFQMK VNKESVNYLR LIRHIRFTIE RIKKEEPTKE DATA SEQUENCE PEKLMLLLKN EYPLCYNTAW KLIKILQQTL KKPVHEAEAV YLTLHLIPIN DATA SEQUENCE Q 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.955 176.000 -0.074 0.000 1.003 11 Q CA 0.000 55.727 55.803 -0.127 0.000 1.022 11 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 12 H N 0.062 119.117 119.070 -0.025 0.000 2.819 12 H HA -0.145 4.411 4.556 -0.000 0.000 0.315 12 H C 1.220 176.538 175.328 -0.017 0.000 1.242 12 H CA 1.171 57.206 56.048 -0.021 0.000 1.157 12 H CB -1.831 27.915 29.762 -0.026 0.000 1.451 12 H HN 0.751 nan 8.280 nan 0.000 0.430 13 S N -0.354 115.375 115.700 0.048 0.000 2.357 13 S HA -0.113 4.356 4.470 -0.000 0.000 0.221 13 S C 2.002 176.627 174.600 0.041 0.000 1.031 13 S CA 1.176 59.397 58.200 0.036 0.000 0.982 13 S CB 0.356 63.563 63.200 0.011 0.000 0.853 13 S HN 0.404 nan 8.310 nan 0.000 0.458 14 Q N 0.866 120.687 119.800 0.035 0.000 2.079 14 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 14 Q C 2.257 178.278 176.000 0.035 0.000 0.974 14 Q CA 0.990 56.811 55.803 0.030 0.000 0.840 14 Q CB -1.103 27.648 28.738 0.022 0.000 0.898 14 Q HN 0.544 nan 8.270 nan 0.000 0.430 15 L N 0.567 121.821 121.223 0.051 0.000 1.989 15 L HA -0.192 4.147 4.340 -0.000 0.000 0.211 15 L C 2.390 179.277 176.870 0.028 0.000 1.071 15 L CA 1.974 56.838 54.840 0.040 0.000 0.749 15 L CB -0.741 41.352 42.059 0.056 0.000 0.890 15 L HN 0.182 nan 8.230 nan 0.000 0.431 16 M N -0.221 119.403 119.600 0.041 0.000 2.106 16 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 16 M C 2.149 178.472 176.300 0.037 0.000 1.068 16 M CA 2.177 57.494 55.300 0.027 0.000 1.100 16 M CB -0.750 31.867 32.600 0.029 0.000 1.351 16 M HN 0.372 nan 8.290 nan 0.000 0.404 17 A N -1.042 121.804 122.820 0.044 0.000 1.898 17 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 17 A C 2.066 179.666 177.584 0.027 0.000 1.181 17 A CA 1.932 53.997 52.037 0.046 0.000 0.620 17 A CB -0.859 18.162 19.000 0.035 0.000 0.819 17 A HN 0.631 nan 8.150 nan 0.000 0.442 18 Q N 0.024 119.834 119.800 0.016 0.000 2.079 18 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 18 Q C 1.836 177.831 176.000 -0.008 0.000 0.974 18 Q CA 1.573 57.378 55.803 0.003 0.000 0.840 18 Q CB -0.519 28.220 28.738 0.002 0.000 0.898 18 Q HN 0.645 nan 8.270 nan 0.000 0.430 19 L N -0.712 120.506 121.223 -0.007 0.000 2.042 19 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 19 L C 2.294 179.148 176.870 -0.025 0.000 1.076 19 L CA 1.097 55.924 54.840 -0.021 0.000 0.749 19 L CB -0.656 41.391 42.059 -0.021 0.000 0.893 19 L HN 0.134 nan 8.230 nan 0.000 0.432 20 V N -0.355 119.563 119.914 0.006 0.000 2.358 20 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 20 V C 2.406 178.495 176.094 -0.010 0.000 1.047 20 V CA 1.635 63.949 62.300 0.024 0.000 1.035 20 V CB -0.451 31.441 31.823 0.116 0.000 0.658 20 V HN 0.444 nan 8.190 nan 0.000 0.452 21 E N -0.206 119.987 120.200 -0.011 0.000 2.085 21 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 21 E C 2.287 178.853 176.600 -0.058 0.000 0.994 21 E CA 1.614 57.998 56.400 -0.027 0.000 0.801 21 E CB -0.224 29.465 29.700 -0.018 0.000 0.743 21 E HN 0.440 nan 8.360 nan 0.000 0.453 22 V N 1.413 121.286 119.914 -0.068 0.000 2.307 22 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 22 V C 2.239 178.224 176.094 -0.182 0.000 1.045 22 V CA 1.499 63.741 62.300 -0.097 0.000 1.024 22 V CB -0.329 31.447 31.823 -0.079 0.000 0.651 22 V HN 0.264 nan 8.190 nan 0.000 0.449 23 I N -0.261 120.179 120.570 -0.217 0.000 2.208 23 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 23 I C 2.522 178.395 176.117 -0.407 0.000 1.097 23 I CA 1.792 62.838 61.300 -0.423 0.000 1.363 23 I CB -0.449 37.379 38.000 -0.287 0.000 1.051 23 I HN 0.397 nan 8.210 nan 0.000 0.413 24 E N 0.651 120.749 120.200 -0.169 0.000 2.077 24 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 24 E C 1.702 178.269 176.600 -0.055 0.000 0.989 24 E CA 1.351 57.710 56.400 -0.069 0.000 0.800 24 E CB -0.036 29.650 29.700 -0.023 0.000 0.746 24 E HN 0.482 nan 8.360 nan 0.000 0.452 25 D N -0.046 120.308 120.400 -0.076 0.000 2.149 25 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 25 D C 2.039 178.319 176.300 -0.034 0.000 0.972 25 D CA 0.722 54.699 54.000 -0.039 0.000 0.835 25 D CB -0.186 40.592 40.800 -0.036 0.000 0.966 25 D HN -0.036 nan 8.370 nan 0.000 0.476 26 S N 0.321 115.950 115.700 -0.118 0.000 2.382 26 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 26 S C 1.306 176.008 174.600 0.170 0.000 1.027 26 S CA 0.747 58.909 58.200 -0.064 0.000 0.991 26 S CB -0.136 62.925 63.200 -0.232 0.000 0.823 26 S HN 0.194 nan 8.310 nan 0.000 0.469 27 F N 0.731 120.691 119.950 0.017 0.000 2.695 27 F HA 0.344 4.871 4.527 -0.001 0.000 0.303 27 F C 0.831 176.640 175.800 0.015 0.000 1.091 27 F CA -0.780 57.230 58.000 0.017 0.000 1.300 27 F CB -1.128 37.885 39.000 0.022 0.000 1.071 27 F HN 0.088 nan 8.300 nan 0.000 0.578 28 Q N 0.567 120.468 119.800 0.169 0.000 2.470 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.294 28 Q C -0.283 175.772 176.000 0.092 0.000 1.356 28 Q CA 0.744 56.606 55.803 0.098 0.000 0.805 28 Q CB -1.570 27.216 28.738 0.081 0.000 1.157 28 Q HN 0.638 nan 8.270 nan 0.000 0.431 29 M N -1.786 117.871 119.600 0.096 0.000 2.622 29 M HA 0.640 5.120 4.480 -0.000 0.000 0.276 29 M C -1.469 174.866 176.300 0.058 0.000 1.265 29 M CA -1.134 54.218 55.300 0.087 0.000 0.850 29 M CB 2.034 34.718 32.600 0.139 0.000 1.720 29 M HN 0.031 nan 8.290 nan 0.000 0.465 30 K N 1.376 121.803 120.400 0.045 0.000 2.274 30 K HA 0.647 4.967 4.320 -0.000 0.000 0.262 30 K C -1.418 175.201 176.600 0.031 0.000 0.961 30 K CA -0.829 55.472 56.287 0.023 0.000 0.833 30 K CB 2.077 34.581 32.500 0.005 0.000 1.102 30 K HN 0.578 nan 8.250 nan 0.000 0.436 31 V N 3.071 123.002 119.914 0.027 0.000 2.488 31 V HA -0.002 4.118 4.120 -0.000 0.000 0.277 31 V C 0.362 176.437 176.094 -0.031 0.000 1.046 31 V CA -0.766 61.559 62.300 0.041 0.000 0.986 31 V CB 0.807 32.692 31.823 0.103 0.000 0.989 31 V HN 0.826 nan 8.190 nan 0.000 0.475 32 N N 4.636 123.329 118.700 -0.012 0.000 2.406 32 N HA 0.035 4.775 4.740 -0.000 0.000 0.274 32 N C 0.876 176.317 175.510 -0.116 0.000 1.249 32 N CA 0.269 53.290 53.050 -0.048 0.000 0.951 32 N CB 0.490 38.975 38.487 -0.004 0.000 1.241 32 N HN 0.564 nan 8.380 nan 0.000 0.485 33 K N 1.571 121.800 120.400 -0.286 0.000 2.555 33 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 33 K C -0.221 176.241 176.600 -0.231 0.000 1.032 33 K CA 0.711 56.631 56.287 -0.612 0.000 1.004 33 K CB 0.312 32.337 32.500 -0.790 0.000 0.804 33 K HN 0.543 nan 8.250 nan 0.000 0.496 34 E N 1.238 121.385 120.200 -0.088 0.000 3.312 34 E HA 0.091 4.441 4.350 -0.000 0.000 0.215 34 E C -0.831 175.783 176.600 0.024 0.000 1.160 34 E CA -0.230 56.163 56.400 -0.010 0.000 1.267 34 E CB 0.679 30.366 29.700 -0.022 0.000 1.361 34 E HN 0.090 nan 8.360 nan 0.000 0.433 35 S N -1.778 113.964 115.700 0.071 0.000 2.570 35 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 35 S C 0.498 175.157 174.600 0.099 0.000 1.149 35 S CA -0.732 57.512 58.200 0.073 0.000 0.837 35 S CB 1.882 65.123 63.200 0.068 0.000 1.124 35 S HN 0.013 nan 8.310 nan 0.000 0.465 36 V N 1.882 121.834 119.914 0.063 0.000 2.594 36 V HA -0.157 3.962 4.120 -0.000 0.000 0.253 36 V C 2.105 178.231 176.094 0.053 0.000 1.069 36 V CA 2.583 64.911 62.300 0.047 0.000 1.082 36 V CB -1.100 30.739 31.823 0.027 0.000 0.680 36 V HN 0.967 nan 8.190 nan 0.000 0.469 37 N N -0.976 117.770 118.700 0.075 0.000 2.446 37 N HA -0.177 4.563 4.740 -0.000 0.000 0.179 37 N C 1.858 177.441 175.510 0.121 0.000 1.054 37 N CA 1.491 54.590 53.050 0.082 0.000 0.905 37 N CB -0.689 37.845 38.487 0.078 0.000 0.973 37 N HN 0.619 nan 8.380 nan 0.000 0.448 38 Y N 1.706 122.018 120.300 0.020 0.000 2.163 38 Y HA 0.068 4.619 4.550 0.000 0.000 0.288 38 Y C 2.240 178.141 175.900 0.001 0.000 1.136 38 Y CA 1.156 59.265 58.100 0.014 0.000 1.147 38 Y CB -0.339 38.126 38.460 0.008 0.000 0.987 38 Y HN -0.061 nan 8.280 nan 0.000 0.509 39 L N -0.383 120.807 121.223 -0.055 0.000 2.042 39 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 39 L C 2.658 179.419 176.870 -0.182 0.000 1.076 39 L CA 1.242 55.985 54.840 -0.161 0.000 0.749 39 L CB -0.553 41.477 42.059 -0.049 0.000 0.893 39 L HN 0.102 nan 8.230 nan 0.000 0.432 40 R N -0.145 120.294 120.500 -0.102 0.000 2.081 40 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 40 R C 2.098 178.334 176.300 -0.106 0.000 1.131 40 R CA 1.256 57.288 56.100 -0.113 0.000 0.960 40 R CB -1.101 29.212 30.300 0.020 0.000 0.856 40 R HN 0.212 nan 8.270 nan 0.000 0.436 41 L N 1.561 122.763 121.223 -0.035 0.000 1.976 41 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 41 L C 2.256 179.087 176.870 -0.067 0.000 1.071 41 L CA 1.641 56.496 54.840 0.026 0.000 0.746 41 L CB -0.865 41.205 42.059 0.018 0.000 0.890 41 L HN 0.268 nan 8.230 nan 0.000 0.432 42 I N -2.401 118.027 120.570 -0.238 0.000 2.454 42 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 42 I C 2.586 178.570 176.117 -0.221 0.000 1.156 42 I CA 1.587 62.733 61.300 -0.257 0.000 1.433 42 I CB -0.577 37.169 38.000 -0.423 0.000 1.082 42 I HN 0.295 nan 8.210 nan 0.000 0.432 43 R N 0.376 120.718 120.500 -0.264 0.000 2.066 43 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 43 R C 2.505 178.672 176.300 -0.221 0.000 1.131 43 R CA 1.623 57.532 56.100 -0.318 0.000 0.955 43 R CB -0.365 29.731 30.300 -0.340 0.000 0.851 43 R HN 0.497 nan 8.270 nan 0.000 0.432 44 H N 0.370 119.456 119.070 0.028 0.000 2.357 44 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 44 H C 2.242 177.613 175.328 0.072 0.000 1.082 44 H CA 1.753 57.875 56.048 0.124 0.000 1.342 44 H CB -0.209 29.599 29.762 0.076 0.000 1.389 44 H HN 0.264 nan 8.280 nan 0.000 0.511 45 I N 0.747 121.385 120.570 0.114 0.000 2.179 45 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 45 I C 2.627 178.732 176.117 -0.020 0.000 1.088 45 I CA 1.153 62.474 61.300 0.036 0.000 1.357 45 I CB -0.226 37.770 38.000 -0.006 0.000 1.051 45 I HN 0.106 nan 8.210 nan 0.000 0.409 46 R N -0.078 120.359 120.500 -0.105 0.000 2.127 46 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 46 R C 2.214 178.439 176.300 -0.124 0.000 1.134 46 R CA 1.474 57.480 56.100 -0.157 0.000 0.975 46 R CB -0.378 29.773 30.300 -0.249 0.000 0.865 46 R HN 0.215 nan 8.270 nan 0.000 0.447 47 F N 0.355 120.300 119.950 -0.008 0.000 2.146 47 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 47 F C 2.514 178.313 175.800 -0.002 0.000 1.096 47 F CA 1.241 59.243 58.000 0.003 0.000 1.275 47 F CB -0.814 38.200 39.000 0.024 0.000 1.008 47 F HN -0.072 nan 8.300 nan 0.000 0.480 48 T N 0.849 115.512 114.554 0.181 0.000 2.684 48 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 48 T C 2.232 176.950 174.700 0.030 0.000 1.036 48 T CA 1.752 63.904 62.100 0.087 0.000 1.148 48 T CB -0.556 68.345 68.868 0.055 0.000 0.863 48 T HN 0.142 nan 8.240 nan 0.000 0.436 49 I N 0.687 121.244 120.570 -0.022 0.000 2.163 49 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 49 I C 2.774 178.858 176.117 -0.054 0.000 1.085 49 I CA 1.528 62.764 61.300 -0.106 0.000 1.347 49 I CB -0.360 37.485 38.000 -0.259 0.000 1.044 49 I HN 0.354 nan 8.210 nan 0.000 0.408 50 E N 1.072 121.278 120.200 0.010 0.000 2.051 50 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 50 E C 2.398 179.035 176.600 0.062 0.000 0.991 50 E CA 1.109 57.543 56.400 0.057 0.000 0.799 50 E CB 0.068 29.834 29.700 0.110 0.000 0.748 50 E HN 0.386 nan 8.360 nan 0.000 0.449 51 R N 0.085 120.629 120.500 0.074 0.000 2.096 51 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 51 R C 2.475 178.790 176.300 0.025 0.000 1.127 51 R CA 1.251 57.381 56.100 0.050 0.000 0.968 51 R CB -0.256 30.071 30.300 0.046 0.000 0.861 51 R HN 0.296 nan 8.270 nan 0.000 0.440 52 I N 0.950 121.528 120.570 0.013 0.000 2.142 52 I HA -0.290 3.879 4.170 -0.000 0.000 0.240 52 I C 2.280 178.398 176.117 0.002 0.000 1.078 52 I CA 1.476 62.775 61.300 -0.001 0.000 1.343 52 I CB -0.242 37.747 38.000 -0.018 0.000 1.046 52 I HN 0.103 nan 8.210 nan 0.000 0.405 53 K N 0.823 121.223 120.400 -0.001 0.000 2.032 53 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 53 K C 1.936 178.551 176.600 0.024 0.000 1.048 53 K CA 1.220 57.515 56.287 0.014 0.000 0.927 53 K CB -0.088 32.431 32.500 0.031 0.000 0.712 53 K HN 0.241 nan 8.250 nan 0.000 0.441 54 K N 0.859 121.277 120.400 0.029 0.000 2.486 54 K HA -0.039 4.280 4.320 -0.000 0.000 0.194 54 K C -0.284 176.329 176.600 0.022 0.000 1.033 54 K CA 0.453 56.757 56.287 0.029 0.000 1.004 54 K CB 0.191 32.713 32.500 0.037 0.000 0.798 54 K HN 0.251 nan 8.250 nan 0.000 0.495 55 E N 1.123 121.334 120.200 0.018 0.000 2.416 55 E HA -0.182 4.167 4.350 -0.000 0.000 0.249 55 E C -0.595 176.012 176.600 0.012 0.000 1.124 55 E CA 0.320 56.728 56.400 0.013 0.000 0.732 55 E CB -1.287 28.420 29.700 0.011 0.000 1.286 55 E HN 0.166 nan 8.360 nan 0.000 0.394 56 E N 1.245 121.454 120.200 0.014 0.000 2.174 56 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 56 E C -2.397 174.207 176.600 0.007 0.000 0.992 56 E CA -2.280 54.127 56.400 0.012 0.000 0.803 56 E CB 0.946 30.655 29.700 0.016 0.000 1.090 56 E HN -0.065 nan 8.360 nan 0.000 0.396 57 P HA 0.278 nan 4.420 nan 0.000 0.276 57 P C -1.136 176.161 177.300 -0.005 0.000 1.244 57 P CA -0.580 62.520 63.100 -0.000 0.000 0.801 57 P CB 1.002 32.703 31.700 0.000 0.000 1.006 58 T N -2.294 112.255 114.554 -0.008 0.000 2.888 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 58 T C -0.230 174.463 174.700 -0.011 0.000 1.017 58 T CA -1.151 60.940 62.100 -0.015 0.000 1.022 58 T CB 0.959 69.815 68.868 -0.021 0.000 1.013 58 T HN 0.134 nan 8.240 nan 0.000 0.465 59 K N 2.366 122.759 120.400 -0.011 0.000 2.110 59 K HA 0.094 4.413 4.320 -0.000 0.000 0.260 59 K C 1.202 177.799 176.600 -0.005 0.000 1.126 59 K CA -0.212 56.072 56.287 -0.004 0.000 1.005 59 K CB 0.469 32.968 32.500 -0.001 0.000 1.336 59 K HN 0.806 nan 8.250 nan 0.000 0.369 60 E N 3.948 124.145 120.200 -0.005 0.000 2.058 60 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 60 E C -0.743 175.850 176.600 -0.012 0.000 0.997 60 E CA 1.069 57.461 56.400 -0.013 0.000 0.801 60 E CB -0.229 29.462 29.700 -0.014 0.000 0.746 60 E HN 0.363 nan 8.360 nan 0.000 0.450 61 P HA -0.166 nan 4.420 nan 0.000 0.217 61 P C 0.660 177.981 177.300 0.035 0.000 1.150 61 P CA 1.454 64.567 63.100 0.021 0.000 0.832 61 P CB -0.080 31.646 31.700 0.043 0.000 0.787 62 E N 0.448 120.666 120.200 0.028 0.000 2.072 62 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 62 E C 2.216 178.820 176.600 0.007 0.000 0.985 62 E CA 0.947 57.365 56.400 0.030 0.000 0.801 62 E CB -0.327 29.386 29.700 0.020 0.000 0.750 62 E HN 0.289 nan 8.360 nan 0.000 0.452 63 K N 1.196 121.589 120.400 -0.012 0.000 2.062 63 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 63 K C 2.168 178.744 176.600 -0.040 0.000 1.051 63 K CA 0.545 56.813 56.287 -0.033 0.000 0.941 63 K CB 0.043 32.519 32.500 -0.040 0.000 0.719 63 K HN 0.031 nan 8.250 nan 0.000 0.440 64 L N 0.500 121.702 121.223 -0.035 0.000 2.017 64 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 64 L C 2.575 179.419 176.870 -0.044 0.000 1.073 64 L CA 1.393 56.205 54.840 -0.047 0.000 0.745 64 L CB -0.316 41.705 42.059 -0.064 0.000 0.894 64 L HN 0.307 nan 8.230 nan 0.000 0.432 65 M N -0.500 119.106 119.600 0.009 0.000 2.080 65 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 65 M C 2.382 178.587 176.300 -0.158 0.000 1.068 65 M CA 1.885 57.200 55.300 0.026 0.000 1.109 65 M CB -0.507 32.215 32.600 0.203 0.000 1.342 65 M HN 0.291 nan 8.290 nan 0.000 0.405 66 L N 0.421 121.594 121.223 -0.083 0.000 2.042 66 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 66 L C 2.295 179.087 176.870 -0.130 0.000 1.076 66 L CA 1.492 56.270 54.840 -0.103 0.000 0.749 66 L CB -0.362 41.659 42.059 -0.063 0.000 0.893 66 L HN 0.311 nan 8.230 nan 0.000 0.432 67 L N -0.670 120.490 121.223 -0.105 0.000 2.017 67 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 67 L C 2.449 179.275 176.870 -0.074 0.000 1.073 67 L CA 1.597 56.391 54.840 -0.076 0.000 0.745 67 L CB -0.211 41.813 42.059 -0.058 0.000 0.894 67 L HN 0.345 nan 8.230 nan 0.000 0.432 68 L N -0.066 121.079 121.223 -0.130 0.000 2.056 68 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 68 L C 2.689 179.409 176.870 -0.250 0.000 1.078 68 L CA 1.519 56.306 54.840 -0.088 0.000 0.749 68 L CB -0.529 41.450 42.059 -0.132 0.000 0.901 68 L HN 0.307 nan 8.230 nan 0.000 0.433 69 K N 0.198 120.232 120.400 -0.610 0.000 2.063 69 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 69 K C 1.877 178.399 176.600 -0.130 0.000 1.048 69 K CA 1.727 57.745 56.287 -0.449 0.000 0.928 69 K CB 0.063 32.327 32.500 -0.394 0.000 0.713 69 K HN 0.305 nan 8.250 nan 0.000 0.442 70 N N 0.603 119.235 118.700 -0.113 0.000 2.207 70 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 70 N C 1.230 176.696 175.510 -0.074 0.000 1.020 70 N CA 1.296 54.310 53.050 -0.060 0.000 0.858 70 N CB 0.050 38.514 38.487 -0.038 0.000 0.991 70 N HN 0.388 nan 8.380 nan 0.000 0.427 71 E N -0.975 119.158 120.200 -0.111 0.000 2.364 71 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 71 E C -0.142 176.122 176.600 -0.559 0.000 0.990 71 E CA 0.356 56.577 56.400 -0.298 0.000 0.886 71 E CB 0.314 29.816 29.700 -0.330 0.000 0.866 71 E HN 0.359 nan 8.360 nan 0.000 0.493 72 Y N 0.251 120.544 120.300 -0.012 0.000 2.517 72 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 72 Y C -1.888 174.060 175.900 0.081 0.000 0.917 72 Y CA -1.863 56.255 58.100 0.029 0.000 1.131 72 Y CB 0.924 39.402 38.460 0.029 0.000 1.175 72 Y HN 0.030 nan 8.280 nan 0.000 0.620 73 P HA -0.187 nan 4.420 nan 0.000 0.218 73 P C 1.790 179.213 177.300 0.205 0.000 1.149 73 P CA 1.001 64.204 63.100 0.171 0.000 0.817 73 P CB 0.689 32.442 31.700 0.088 0.000 0.785 74 L N 0.314 121.633 121.223 0.161 0.000 2.027 74 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 74 L C 2.453 179.423 176.870 0.166 0.000 1.074 74 L CA 1.954 56.879 54.840 0.142 0.000 0.745 74 L CB -1.401 40.722 42.059 0.107 0.000 0.898 74 L HN -0.045 nan 8.230 nan 0.000 0.433 75 C N -1.420 117.998 119.300 0.197 0.000 2.440 75 C HA -0.164 4.296 4.460 -0.000 0.000 0.278 75 C C 2.566 177.681 174.990 0.208 0.000 1.295 75 C CA 0.760 59.880 59.018 0.171 0.000 1.738 75 C CB -1.261 26.569 27.740 0.150 0.000 1.987 75 C HN 0.681 nan 8.230 nan 0.000 0.492 76 Y N 2.415 122.801 120.300 0.144 0.000 2.163 76 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 76 Y C 2.425 178.480 175.900 0.260 0.000 1.136 76 Y CA 1.772 59.981 58.100 0.182 0.000 1.147 76 Y CB -0.307 38.279 38.460 0.210 0.000 0.987 76 Y HN 0.287 nan 8.280 nan 0.000 0.509 77 N N -0.583 118.279 118.700 0.271 0.000 2.166 77 N HA -0.152 4.587 4.740 -0.000 0.000 0.186 77 N C 1.706 177.292 175.510 0.127 0.000 1.019 77 N CA 1.948 55.104 53.050 0.176 0.000 0.856 77 N CB -0.707 37.878 38.487 0.163 0.000 0.993 77 N HN 0.367 nan 8.380 nan 0.000 0.426 78 T N 0.866 115.481 114.554 0.103 0.000 2.821 78 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 78 T C 1.986 176.701 174.700 0.024 0.000 1.046 78 T CA 1.175 63.312 62.100 0.063 0.000 1.139 78 T CB -0.285 68.618 68.868 0.059 0.000 0.871 78 T HN 0.318 nan 8.240 nan 0.000 0.454 79 A N 0.487 123.299 122.820 -0.014 0.000 1.908 79 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 79 A C 2.060 179.519 177.584 -0.209 0.000 1.181 79 A CA 1.337 53.300 52.037 -0.123 0.000 0.627 79 A CB -1.162 17.732 19.000 -0.176 0.000 0.818 79 A HN 0.663 nan 8.150 nan 0.000 0.445 80 W N 0.015 121.199 121.300 -0.193 0.000 2.363 80 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 80 W C 2.421 178.882 176.519 -0.097 0.000 1.212 80 W CA 1.819 59.056 57.345 -0.181 0.000 1.260 80 W CB 0.053 29.366 29.460 -0.245 0.000 1.131 80 W HN 0.351 nan 8.180 nan 0.000 0.530 81 K N 0.354 120.846 120.400 0.154 0.000 2.097 81 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 81 K C 1.790 178.412 176.600 0.038 0.000 1.049 81 K CA 1.458 57.799 56.287 0.090 0.000 0.933 81 K CB -0.439 32.100 32.500 0.064 0.000 0.717 81 K HN 0.164 nan 8.250 nan 0.000 0.442 82 L N 0.785 122.005 121.223 -0.004 0.000 2.056 82 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 82 L C 2.387 179.224 176.870 -0.054 0.000 1.078 82 L CA 0.578 55.398 54.840 -0.033 0.000 0.749 82 L CB -0.439 41.591 42.059 -0.049 0.000 0.901 82 L HN 0.209 nan 8.230 nan 0.000 0.433 83 I N 0.502 121.011 120.570 -0.102 0.000 2.208 83 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 83 I C 2.446 178.541 176.117 -0.037 0.000 1.097 83 I CA 1.730 62.950 61.300 -0.134 0.000 1.363 83 I CB -0.864 36.930 38.000 -0.343 0.000 1.051 83 I HN 0.309 nan 8.210 nan 0.000 0.413 84 K N 0.547 120.972 120.400 0.042 0.000 2.097 84 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 84 K C 2.124 178.739 176.600 0.024 0.000 1.050 84 K CA 1.084 57.410 56.287 0.065 0.000 0.938 84 K CB -0.112 32.450 32.500 0.104 0.000 0.718 84 K HN 0.247 nan 8.250 nan 0.000 0.442 85 I N 1.241 121.818 120.570 0.011 0.000 2.127 85 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 85 I C 2.224 178.332 176.117 -0.014 0.000 1.075 85 I CA 1.408 62.707 61.300 -0.002 0.000 1.334 85 I CB -0.363 37.634 38.000 -0.005 0.000 1.040 85 I HN 0.124 nan 8.210 nan 0.000 0.405 86 L N 0.129 121.335 121.223 -0.028 0.000 2.013 86 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 86 L C 2.737 179.587 176.870 -0.034 0.000 1.073 86 L CA 1.754 56.572 54.840 -0.038 0.000 0.753 86 L CB -0.663 41.361 42.059 -0.057 0.000 0.890 86 L HN 0.403 nan 8.230 nan 0.000 0.432 87 Q N -0.036 119.746 119.800 -0.029 0.000 2.050 87 Q HA -0.295 4.045 4.340 -0.000 0.000 0.202 87 Q C 2.258 178.248 176.000 -0.016 0.000 0.980 87 Q CA 1.972 57.759 55.803 -0.025 0.000 0.840 87 Q CB -0.117 28.615 28.738 -0.010 0.000 0.898 87 Q HN 0.493 nan 8.270 nan 0.000 0.424 88 Q N -0.611 119.185 119.800 -0.006 0.000 2.084 88 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 88 Q C 1.721 177.716 176.000 -0.009 0.000 0.978 88 Q CA 2.035 57.835 55.803 -0.004 0.000 0.844 88 Q CB -0.004 28.735 28.738 0.002 0.000 0.898 88 Q HN 0.406 nan 8.270 nan 0.000 0.426 89 T N 1.093 115.639 114.554 -0.013 0.000 2.812 89 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 89 T C 1.685 176.374 174.700 -0.018 0.000 1.042 89 T CA 1.086 63.177 62.100 -0.015 0.000 1.140 89 T CB -0.056 68.802 68.868 -0.017 0.000 0.870 89 T HN 0.246 nan 8.240 nan 0.000 0.445 90 L N 0.539 121.749 121.223 -0.023 0.000 2.418 90 L HA 0.210 4.549 4.340 -0.000 0.000 0.218 90 L C 1.676 178.532 176.870 -0.023 0.000 1.125 90 L CA 0.496 55.321 54.840 -0.025 0.000 0.835 90 L CB -0.737 41.303 42.059 -0.032 0.000 0.953 90 L HN 0.342 nan 8.230 nan 0.000 0.454 91 K N 0.751 121.138 120.400 -0.021 0.000 3.125 91 K HA -0.187 4.133 4.320 -0.000 0.000 0.268 91 K C -0.041 176.544 176.600 -0.025 0.000 1.078 91 K CA 1.338 57.614 56.287 -0.019 0.000 0.775 91 K CB -2.849 29.642 32.500 -0.014 0.000 1.253 91 K HN 0.339 nan 8.250 nan 0.000 0.486 92 K N -1.054 119.325 120.400 -0.035 0.000 2.444 92 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 92 K C -2.966 173.591 176.600 -0.071 0.000 0.993 92 K CA -2.126 54.132 56.287 -0.048 0.000 0.847 92 K CB 1.782 34.252 32.500 -0.052 0.000 1.340 92 K HN 0.148 nan 8.250 nan 0.000 0.446 93 P HA 0.217 nan 4.420 nan 0.000 0.271 93 P C -0.607 176.543 177.300 -0.251 0.000 1.218 93 P CA -0.450 62.557 63.100 -0.155 0.000 0.780 93 P CB 0.559 32.149 31.700 -0.182 0.000 0.901 94 V N 3.002 122.777 119.914 -0.232 0.000 2.680 94 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 94 V C 0.297 176.237 176.094 -0.257 0.000 1.052 94 V CA -0.724 61.426 62.300 -0.250 0.000 0.908 94 V CB 1.418 33.161 31.823 -0.134 0.000 1.001 94 V HN 0.598 nan 8.190 nan 0.000 0.431 95 H N 1.554 120.618 119.070 -0.011 0.000 2.495 95 H HA 0.365 4.920 4.556 -0.000 0.000 0.350 95 H C 0.757 176.087 175.328 0.002 0.000 1.202 95 H CA -0.401 55.658 56.048 0.018 0.000 1.322 95 H CB 1.661 31.434 29.762 0.019 0.000 1.544 95 H HN 0.710 nan 8.280 nan 0.000 0.565 96 E N 1.193 121.522 120.200 0.214 0.000 2.077 96 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 96 E C 2.032 178.688 176.600 0.093 0.000 0.989 96 E CA 1.070 57.574 56.400 0.173 0.000 0.800 96 E CB 0.043 29.902 29.700 0.265 0.000 0.746 96 E HN 0.699 nan 8.360 nan 0.000 0.452 97 A N 1.548 124.449 122.820 0.135 0.000 2.042 97 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 97 A C 1.868 179.567 177.584 0.192 0.000 1.167 97 A CA 1.529 53.668 52.037 0.169 0.000 0.649 97 A CB -0.418 18.706 19.000 0.207 0.000 0.809 97 A HN 0.135 nan 8.150 nan 0.000 0.457 98 E N -0.130 120.112 120.200 0.071 0.000 2.077 98 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 98 E C 2.378 178.918 176.600 -0.099 0.000 0.989 98 E CA 1.257 57.660 56.400 0.005 0.000 0.800 98 E CB -0.785 28.867 29.700 -0.081 0.000 0.746 98 E HN 0.619 nan 8.360 nan 0.000 0.452 99 A N 1.151 123.773 122.820 -0.329 0.000 1.940 99 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 99 A C 2.644 180.111 177.584 -0.196 0.000 1.176 99 A CA 1.555 53.261 52.037 -0.552 0.000 0.631 99 A CB -0.713 17.503 19.000 -1.306 0.000 0.814 99 A HN 0.139 nan 8.150 nan 0.000 0.446 100 V N -1.682 118.209 119.914 -0.039 0.000 2.261 100 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 100 V C 2.363 178.422 176.094 -0.059 0.000 1.047 100 V CA 2.104 64.402 62.300 -0.004 0.000 1.015 100 V CB -0.966 30.831 31.823 -0.044 0.000 0.642 100 V HN 0.667 nan 8.190 nan 0.000 0.446 101 Y N -1.018 119.279 120.300 -0.005 0.000 2.220 101 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 101 Y C 2.165 178.136 175.900 0.118 0.000 1.129 101 Y CA 1.403 59.527 58.100 0.040 0.000 1.161 101 Y CB -0.351 38.142 38.460 0.055 0.000 0.997 101 Y HN 0.149 nan 8.280 nan 0.000 0.522 102 L N -0.365 120.973 121.223 0.192 0.000 2.083 102 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 102 L C 2.184 179.098 176.870 0.073 0.000 1.083 102 L CA 2.098 57.003 54.840 0.108 0.000 0.752 102 L CB -1.134 40.904 42.059 -0.034 0.000 0.899 102 L HN 0.167 nan 8.230 nan 0.000 0.433 103 T N -0.232 114.335 114.554 0.021 0.000 2.684 103 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 103 T C 1.962 176.635 174.700 -0.045 0.000 1.036 103 T CA 1.837 63.949 62.100 0.020 0.000 1.148 103 T CB -0.374 68.551 68.868 0.095 0.000 0.863 103 T HN 0.309 nan 8.240 nan 0.000 0.436 104 L N -0.108 121.063 121.223 -0.087 0.000 2.131 104 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 104 L C 2.454 179.205 176.870 -0.200 0.000 1.092 104 L CA 1.455 56.180 54.840 -0.192 0.000 0.759 104 L CB -0.606 41.307 42.059 -0.243 0.000 0.903 104 L HN 0.371 nan 8.230 nan 0.000 0.435 105 H N -0.739 118.308 119.070 -0.038 0.000 2.462 105 H HA -0.025 4.531 4.556 -0.000 0.000 0.292 105 H C 2.203 177.513 175.328 -0.031 0.000 1.049 105 H CA 0.909 56.942 56.048 -0.025 0.000 1.334 105 H CB 0.157 29.915 29.762 -0.007 0.000 1.404 105 H HN 0.194 nan 8.280 nan 0.000 0.544 106 L N -0.363 120.905 121.223 0.075 0.000 2.179 106 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 106 L C 1.883 178.756 176.870 0.006 0.000 1.096 106 L CA 0.524 55.387 54.840 0.039 0.000 0.779 106 L CB -0.207 41.875 42.059 0.038 0.000 0.922 106 L HN 0.285 nan 8.230 nan 0.000 0.443 107 I N 0.744 121.284 120.570 -0.051 0.000 2.118 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 107 I C -0.242 175.859 176.117 -0.028 0.000 1.070 107 I CA 1.690 62.945 61.300 -0.075 0.000 1.327 107 I CB -1.471 36.369 38.000 -0.267 0.000 1.034 107 I HN 0.238 nan 8.210 nan 0.000 0.405 108 P HA -0.140 nan 4.420 nan 0.000 0.222 108 P C 1.702 179.004 177.300 0.003 0.000 1.147 108 P CA 1.330 64.419 63.100 -0.019 0.000 0.790 108 P CB -0.130 31.554 31.700 -0.026 0.000 0.780 109 I N 0.521 121.099 120.570 0.013 0.000 2.315 109 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 109 I C 2.178 178.310 176.117 0.024 0.000 1.117 109 I CA 1.448 62.761 61.300 0.021 0.000 1.404 109 I CB -1.969 36.047 38.000 0.026 0.000 1.071 109 I HN 0.058 nan 8.210 nan 0.000 0.419 110 N N -0.077 118.643 118.700 0.033 0.000 2.290 110 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 110 N C 0.089 175.624 175.510 0.042 0.000 1.016 110 N CA 0.604 53.680 53.050 0.043 0.000 0.871 110 N CB 0.582 39.107 38.487 0.064 0.000 0.987 110 N HN 0.367 nan 8.380 nan 0.000 0.431 111 Q N 0.000 119.826 119.800 0.043 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 111 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481