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 1fl7_1_D DATA FIRST_RESID 3 DATA SEQUENCE cELTNITIAI EKEEcRFcIS INTAWcAGYc YTRDLVYKDP ARPKIQKTcT DATA SEQUENCE FKELVYETVR VPGcAHHADS LYTYPVATQc HcGKcDSDST DcTVRGLGPS DATA SEQUENCE YcSFGE 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.143 174.090 0.089 0.000 1.270 3 c CA 0.000 56.386 56.329 0.095 0.000 1.963 3 c CB 0.000 42.550 42.510 0.066 0.000 2.134 4 E N 5.182 125.434 120.200 0.087 0.000 2.413 4 E HA 0.448 4.799 4.350 0.001 0.000 0.277 4 E C -1.214 175.429 176.600 0.072 0.000 0.958 4 E CA -0.799 55.646 56.400 0.074 0.000 0.779 4 E CB 1.297 31.036 29.700 0.065 0.000 1.278 4 E HN 0.683 nan 8.360 nan 0.000 0.456 5 L N 1.974 123.229 121.223 0.054 0.000 2.601 5 L HA 0.074 4.414 4.340 0.001 0.000 0.277 5 L C 0.486 177.387 176.870 0.052 0.000 1.219 5 L CA 0.970 55.835 54.840 0.041 0.000 0.915 5 L CB -0.066 41.995 42.059 0.004 0.000 1.160 5 L HN 0.711 nan 8.230 nan 0.000 0.494 6 T N -0.320 114.278 114.554 0.072 0.000 2.900 6 T HA 0.350 4.700 4.350 0.001 0.000 0.295 6 T C -0.293 174.455 174.700 0.080 0.000 1.044 6 T CA -1.095 61.049 62.100 0.072 0.000 0.995 6 T CB 1.726 70.642 68.868 0.080 0.000 1.072 6 T HN 0.279 nan 8.240 nan 0.000 0.473 7 N N 1.647 120.385 118.700 0.063 0.000 2.458 7 N HA 0.473 5.214 4.740 0.001 0.000 0.270 7 N C -0.169 175.384 175.510 0.072 0.000 1.102 7 N CA -0.604 52.484 53.050 0.064 0.000 0.967 7 N CB 0.290 38.804 38.487 0.044 0.000 1.078 7 N HN 0.851 nan 8.380 nan 0.000 0.471 8 I N -1.194 119.430 120.570 0.091 0.000 3.322 8 I HA 0.693 4.864 4.170 0.001 0.000 0.313 8 I C -0.419 175.728 176.117 0.050 0.000 1.129 8 I CA -0.837 60.506 61.300 0.072 0.000 0.963 8 I CB 2.393 40.448 38.000 0.090 0.000 1.273 8 I HN 0.351 nan 8.210 nan 0.000 0.473 9 T N 1.816 116.381 114.554 0.019 0.000 2.985 9 T HA 0.552 4.902 4.350 0.001 0.000 0.315 9 T C -0.225 174.454 174.700 -0.035 0.000 1.001 9 T CA -0.665 61.429 62.100 -0.009 0.000 1.016 9 T CB 0.495 69.357 68.868 -0.011 0.000 0.993 9 T HN 0.763 nan 8.240 nan 0.000 0.454 10 I N 1.435 121.966 120.570 -0.065 0.000 3.432 10 I HA 0.885 5.055 4.170 0.001 0.000 0.291 10 I C 0.064 176.128 176.117 -0.088 0.000 1.127 10 I CA -1.382 59.867 61.300 -0.084 0.000 0.962 10 I CB 0.731 38.660 38.000 -0.117 0.000 1.550 10 I HN 0.746 nan 8.210 nan 0.000 0.736 11 A N 2.862 125.635 122.820 -0.078 0.000 2.330 11 A HA 0.730 5.050 4.320 0.001 0.000 0.313 11 A C -0.627 176.890 177.584 -0.112 0.000 1.124 11 A CA -0.628 51.352 52.037 -0.096 0.000 0.774 11 A CB 0.619 19.562 19.000 -0.094 0.000 1.198 11 A HN 0.632 nan 8.150 nan 0.000 0.465 12 I N 1.932 122.402 120.570 -0.167 0.000 2.304 12 I HA 0.267 4.438 4.170 0.001 0.000 0.291 12 I C 0.359 176.262 176.117 -0.357 0.000 1.018 12 I CA -0.025 61.105 61.300 -0.284 0.000 1.260 12 I CB 1.328 39.188 38.000 -0.232 0.000 1.390 12 I HN 0.749 nan 8.210 nan 0.000 0.475 13 E N 6.135 126.112 120.200 -0.372 0.000 2.113 13 E HA 0.233 4.584 4.350 0.001 0.000 0.273 13 E C -0.697 175.754 176.600 -0.248 0.000 0.924 13 E CA -0.936 55.322 56.400 -0.238 0.000 0.764 13 E CB 1.022 30.678 29.700 -0.073 0.000 1.104 13 E HN 0.241 nan 8.360 nan 0.000 0.406 14 K N 4.240 124.479 120.400 -0.268 0.000 2.300 14 K HA 0.118 4.439 4.320 0.001 0.000 0.264 14 K C 0.446 177.002 176.600 -0.073 0.000 1.083 14 K CA -0.038 56.158 56.287 -0.152 0.000 0.958 14 K CB 0.411 32.850 32.500 -0.103 0.000 1.318 14 K HN 0.549 nan 8.250 nan 0.000 0.448 15 E N 1.862 122.050 120.200 -0.020 0.000 2.021 15 E HA -0.261 4.090 4.350 0.001 0.000 0.200 15 E C 0.757 177.298 176.600 -0.098 0.000 1.015 15 E CA 1.872 58.291 56.400 0.031 0.000 0.824 15 E CB 0.135 29.881 29.700 0.077 0.000 0.762 15 E HN 0.591 nan 8.360 nan 0.000 0.454 16 E N -0.208 119.891 120.200 -0.169 0.000 2.208 16 E HA -0.209 4.141 4.350 0.001 0.000 0.202 16 E C 1.632 178.147 176.600 -0.142 0.000 1.014 16 E CA 1.308 57.555 56.400 -0.255 0.000 0.819 16 E CB -0.240 28.986 29.700 -0.789 0.000 0.735 16 E HN 0.264 nan 8.360 nan 0.000 0.469 17 c N -0.148 118.382 118.600 -0.118 0.000 2.884 17 c HA 0.317 4.887 4.570 0.001 0.000 0.287 17 c C -0.065 173.887 174.090 -0.231 0.000 1.310 17 c CA -0.644 55.594 56.329 -0.151 0.000 1.725 17 c CB -1.132 41.263 42.510 -0.193 0.000 2.060 17 c HN 0.351 nan 8.230 nan 0.000 0.618 18 R N 0.777 120.992 120.500 -0.474 0.000 3.092 18 R HA -0.208 4.132 4.340 0.001 0.000 0.245 18 R C -0.479 175.345 176.300 -0.793 0.000 0.881 18 R CA 1.043 56.404 56.100 -1.232 0.000 0.614 18 R CB -2.023 27.902 30.300 -0.625 0.000 1.128 18 R HN 0.856 nan 8.270 nan 0.000 0.483 19 F N -3.241 116.192 119.950 -0.861 0.000 2.769 19 F HA 0.619 5.147 4.527 0.000 0.000 0.313 19 F C -1.094 174.616 175.800 -0.150 0.000 1.146 19 F CA -1.472 56.332 58.000 -0.326 0.000 0.934 19 F CB 1.204 40.078 39.000 -0.211 0.000 1.283 19 F HN -0.064 nan 8.300 nan 0.000 0.443 20 c N 2.791 121.195 118.600 -0.325 0.000 2.634 20 c HA 0.846 5.417 4.570 0.001 0.000 0.313 20 c C 0.014 173.857 174.090 -0.411 0.000 1.198 20 c CA -0.852 55.229 56.329 -0.413 0.000 1.605 20 c CB 1.241 43.642 42.510 -0.182 0.000 2.196 20 c HN 0.847 nan 8.230 nan 0.000 0.486 21 I N 0.470 120.801 120.570 -0.399 0.000 2.910 21 I HA 0.865 5.035 4.170 0.001 0.000 0.310 21 I C -0.105 175.913 176.117 -0.165 0.000 1.043 21 I CA -0.215 60.938 61.300 -0.245 0.000 1.053 21 I CB 1.976 39.840 38.000 -0.226 0.000 1.242 21 I HN 0.662 nan 8.210 nan 0.000 0.452 22 S N 4.182 119.819 115.700 -0.105 0.000 2.503 22 S HA 0.754 5.225 4.470 0.001 0.000 0.301 22 S C -0.738 173.818 174.600 -0.073 0.000 1.087 22 S CA -0.682 57.466 58.200 -0.087 0.000 1.042 22 S CB 2.007 65.170 63.200 -0.062 0.000 1.043 22 S HN 0.779 nan 8.310 nan 0.000 0.489 23 I N 2.641 123.153 120.570 -0.096 0.000 2.533 23 I HA 0.419 4.589 4.170 0.001 0.000 0.290 23 I C -0.749 175.313 176.117 -0.092 0.000 1.056 23 I CA -0.718 60.527 61.300 -0.093 0.000 1.057 23 I CB 1.764 39.673 38.000 -0.151 0.000 1.240 23 I HN 0.838 nan 8.210 nan 0.000 0.423 24 N N 4.472 123.150 118.700 -0.036 0.000 2.503 24 N HA 0.287 5.027 4.740 0.001 0.000 0.267 24 N C -1.083 174.437 175.510 0.015 0.000 1.214 24 N CA 0.487 53.533 53.050 -0.006 0.000 0.959 24 N CB 1.440 39.935 38.487 0.015 0.000 1.142 24 N HN 0.731 nan 8.380 nan 0.000 0.455 25 T N 0.200 114.788 114.554 0.056 0.000 2.957 25 T HA 0.540 4.891 4.350 0.001 0.000 0.336 25 T C -1.688 173.101 174.700 0.147 0.000 1.462 25 T CA -0.582 61.590 62.100 0.120 0.000 1.073 25 T CB 0.690 69.659 68.868 0.169 0.000 1.319 25 T HN 0.591 nan 8.240 nan 0.000 0.485 26 A N 2.790 125.659 122.820 0.082 0.000 2.320 26 A HA 0.711 5.032 4.320 0.001 0.000 0.287 26 A C -1.061 176.478 177.584 -0.075 0.000 1.181 26 A CA -0.359 51.694 52.037 0.027 0.000 0.831 26 A CB 0.087 19.064 19.000 -0.039 0.000 1.102 26 A HN 0.747 nan 8.150 nan 0.000 0.513 27 W N 0.593 121.905 121.300 0.019 0.000 3.165 27 W HA 0.528 5.189 4.660 0.000 0.000 0.351 27 W C -0.748 175.798 176.519 0.045 0.000 1.164 27 W CA -0.369 56.992 57.345 0.028 0.000 1.074 27 W CB 1.379 30.848 29.460 0.014 0.000 1.499 27 W HN 0.692 nan 8.180 nan 0.000 0.600 28 c N 2.584 121.454 118.600 0.450 0.000 2.365 28 c HA 0.938 5.508 4.570 0.001 0.000 0.351 28 c C 0.118 174.330 174.090 0.204 0.000 1.240 28 c CA -0.290 56.205 56.329 0.277 0.000 2.062 28 c CB -0.297 42.391 42.510 0.298 0.000 2.387 28 c HN 0.552 nan 8.230 nan 0.000 0.537 29 A N 2.129 125.022 122.820 0.122 0.000 2.582 29 A HA 0.904 5.225 4.320 0.001 0.000 0.297 29 A C -0.343 177.264 177.584 0.039 0.000 1.059 29 A CA 0.361 52.434 52.037 0.060 0.000 0.705 29 A CB 0.817 19.852 19.000 0.057 0.000 1.279 29 A HN 2.044 nan 8.150 nan 0.000 0.404 30 G N -0.110 108.669 108.800 -0.034 0.000 2.441 30 G HA2 0.488 4.449 3.960 0.001 0.000 0.222 30 G HA3 0.488 4.449 3.960 0.001 0.000 0.222 30 G C -1.849 172.945 174.900 -0.177 0.000 1.254 30 G CA -0.307 44.797 45.100 0.005 0.000 0.959 30 G HN 1.154 nan 8.290 nan 0.000 0.474 31 Y N -0.790 119.526 120.300 0.027 0.000 2.524 31 Y HA 0.736 5.286 4.550 0.001 0.000 0.344 31 Y C 0.414 176.331 175.900 0.029 0.000 1.012 31 Y CA -0.710 57.404 58.100 0.023 0.000 1.068 31 Y CB 2.406 40.882 38.460 0.026 0.000 1.249 31 Y HN 0.699 nan 8.280 nan 0.000 0.468 32 c N 1.053 119.762 118.600 0.181 0.000 2.985 32 c HA 0.328 4.899 4.570 0.001 0.000 0.314 32 c C -1.135 173.043 174.090 0.148 0.000 1.215 32 c CA -1.421 54.988 56.329 0.133 0.000 1.414 32 c CB 1.088 43.628 42.510 0.050 0.000 1.842 32 c HN 0.803 nan 8.230 nan 0.000 0.477 33 Y N 2.261 122.587 120.300 0.044 0.000 2.316 33 Y HA 0.557 5.108 4.550 0.001 0.000 0.331 33 Y C 0.696 176.607 175.900 0.018 0.000 1.083 33 Y CA 0.806 58.926 58.100 0.034 0.000 1.206 33 Y CB 0.860 39.334 38.460 0.024 0.000 1.195 33 Y HN 0.853 nan 8.280 nan 0.000 0.497 34 T N 4.895 119.334 114.554 -0.192 0.000 2.883 34 T HA 0.709 5.060 4.350 0.001 0.000 0.296 34 T C -1.152 173.448 174.700 -0.166 0.000 1.117 34 T CA -1.358 60.698 62.100 -0.074 0.000 1.006 34 T CB 2.171 71.001 68.868 -0.062 0.000 1.191 34 T HN 0.771 nan 8.240 nan 0.000 0.508 35 R N -0.205 120.274 120.500 -0.034 0.000 2.771 35 R HA 0.725 5.066 4.340 0.001 0.000 0.274 35 R C -1.990 174.303 176.300 -0.012 0.000 0.987 35 R CA -0.851 55.234 56.100 -0.024 0.000 0.908 35 R CB 1.534 31.877 30.300 0.072 0.000 1.213 35 R HN 0.511 nan 8.270 nan 0.000 0.468 36 D N 2.981 123.372 120.400 -0.014 0.000 2.443 36 D HA 0.231 4.872 4.640 0.001 0.000 0.221 36 D C -0.113 176.191 176.300 0.008 0.000 1.097 36 D CA -0.571 53.423 54.000 -0.010 0.000 0.865 36 D CB 0.840 41.629 40.800 -0.018 0.000 1.034 36 D HN 0.502 nan 8.370 nan 0.000 0.511 37 L N 3.642 124.872 121.223 0.011 0.000 2.601 37 L HA -0.035 4.305 4.340 0.001 0.000 0.277 37 L C 1.996 178.886 176.870 0.032 0.000 1.219 37 L CA -0.299 54.557 54.840 0.028 0.000 0.915 37 L CB 0.695 42.762 42.059 0.014 0.000 1.160 37 L HN 0.388 nan 8.230 nan 0.000 0.494 38 V N 1.536 121.488 119.914 0.063 0.000 3.041 38 V HA -0.124 3.996 4.120 0.001 0.000 0.260 38 V C 0.302 176.471 176.094 0.126 0.000 1.105 38 V CA 0.635 62.979 62.300 0.073 0.000 1.125 38 V CB -0.724 31.142 31.823 0.072 0.000 0.730 38 V HN 0.676 nan 8.190 nan 0.000 0.479 39 Y N 3.455 123.758 120.300 0.005 0.000 2.686 39 Y HA 0.602 5.152 4.550 0.001 0.000 0.331 39 Y C 0.112 176.015 175.900 0.004 0.000 0.996 39 Y CA -1.945 56.157 58.100 0.004 0.000 1.293 39 Y CB 0.323 38.786 38.460 0.005 0.000 1.092 39 Y HN 0.442 nan 8.280 nan 0.000 0.524 40 K N 1.700 121.869 120.400 -0.386 0.000 2.393 40 K HA 0.679 4.999 4.320 0.001 0.000 0.241 40 K C -1.398 174.939 176.600 -0.437 0.000 1.055 40 K CA -1.095 54.971 56.287 -0.368 0.000 0.951 40 K CB 1.587 33.988 32.500 -0.165 0.000 1.285 40 K HN 0.382 nan 8.250 nan 0.000 0.500 41 D N -0.128 120.115 120.400 -0.261 0.000 2.620 41 D HA 0.319 4.960 4.640 0.001 0.000 0.252 41 D C -2.146 174.088 176.300 -0.111 0.000 1.207 41 D CA -2.379 51.508 54.000 -0.190 0.000 0.884 41 D CB 1.992 42.700 40.800 -0.153 0.000 1.262 41 D HN 0.204 nan 8.370 nan 0.000 0.552 42 P HA -0.109 nan 4.420 nan 0.000 0.215 42 P C 1.078 178.352 177.300 -0.044 0.000 1.157 42 P CA 1.795 64.861 63.100 -0.057 0.000 0.868 42 P CB 0.169 31.842 31.700 -0.045 0.000 0.788 43 A N -0.094 122.701 122.820 -0.041 0.000 1.848 43 A HA -0.162 4.159 4.320 0.001 0.000 0.217 43 A C 1.256 178.823 177.584 -0.029 0.000 1.220 43 A CA 1.581 53.600 52.037 -0.029 0.000 0.645 43 A CB -0.845 18.140 19.000 -0.025 0.000 0.842 43 A HN 0.026 nan 8.150 nan 0.000 0.451 44 R N 0.260 120.740 120.500 -0.033 0.000 2.332 44 R HA 0.358 4.699 4.340 0.001 0.000 0.306 44 R C -2.799 173.479 176.300 -0.037 0.000 1.117 44 R CA -2.216 53.867 56.100 -0.028 0.000 1.108 44 R CB 0.378 30.666 30.300 -0.020 0.000 1.126 44 R HN 0.484 nan 8.270 nan 0.000 0.548 45 P HA 0.145 nan 4.420 nan 0.000 0.274 45 P C -0.510 176.773 177.300 -0.029 0.000 1.246 45 P CA -0.525 62.550 63.100 -0.041 0.000 0.795 45 P CB 1.386 33.063 31.700 -0.038 0.000 1.006 46 K N 1.343 121.726 120.400 -0.027 0.000 2.249 46 K HA 0.259 4.579 4.320 0.001 0.000 0.280 46 K C -0.148 176.445 176.600 -0.013 0.000 1.033 46 K CA -0.606 55.672 56.287 -0.014 0.000 0.946 46 K CB 0.301 32.796 32.500 -0.007 0.000 1.005 46 K HN 0.300 nan 8.250 nan 0.000 0.469 47 I N 4.259 124.824 120.570 -0.009 0.000 2.365 47 I HA 0.117 4.288 4.170 0.001 0.000 0.291 47 I C 0.265 176.376 176.117 -0.009 0.000 1.004 47 I CA -0.218 61.075 61.300 -0.011 0.000 1.311 47 I CB 1.184 39.178 38.000 -0.010 0.000 1.401 47 I HN 0.678 nan 8.210 nan 0.000 0.491 48 Q N 4.763 124.555 119.800 -0.013 0.000 2.230 48 Q HA 0.324 4.664 4.340 0.001 0.000 0.248 48 Q C -0.133 175.854 176.000 -0.022 0.000 0.915 48 Q CA -0.855 54.941 55.803 -0.011 0.000 0.900 48 Q CB 1.735 30.464 28.738 -0.015 0.000 1.229 48 Q HN 0.314 nan 8.270 nan 0.000 0.439 49 K N 1.007 121.395 120.400 -0.020 0.000 2.187 49 K HA 0.333 4.653 4.320 0.001 0.000 0.247 49 K C -0.301 176.263 176.600 -0.059 0.000 1.019 49 K CA 0.233 56.490 56.287 -0.050 0.000 0.893 49 K CB 0.622 33.096 32.500 -0.042 0.000 1.025 49 K HN 0.602 nan 8.250 nan 0.000 0.500 50 T N -0.387 114.108 114.554 -0.097 0.000 2.885 50 T HA 0.064 4.415 4.350 0.001 0.000 0.322 50 T C -1.052 173.584 174.700 -0.107 0.000 1.387 50 T CA -0.659 61.392 62.100 -0.082 0.000 1.041 50 T CB 1.560 70.388 68.868 -0.065 0.000 1.287 50 T HN 0.700 nan 8.240 nan 0.000 0.491 51 c N 2.866 121.427 118.600 -0.066 0.000 2.648 51 c HA 0.732 5.303 4.570 0.001 0.000 0.419 51 c C 0.696 174.789 174.090 0.005 0.000 1.352 51 c CA 0.886 57.193 56.329 -0.037 0.000 1.816 51 c CB -1.256 41.246 42.510 -0.012 0.000 2.598 51 c HN 1.027 nan 8.230 nan 0.000 0.598 52 T N 4.503 119.077 114.554 0.033 0.000 2.774 52 T HA 0.385 4.736 4.350 0.001 0.000 0.325 52 T C -0.682 174.154 174.700 0.226 0.000 1.753 52 T CA -0.617 61.574 62.100 0.152 0.000 1.024 52 T CB 0.156 69.052 68.868 0.046 0.000 1.628 52 T HN 1.088 nan 8.240 nan 0.000 0.497 53 F N 2.626 122.732 119.950 0.260 0.000 2.553 53 F HA 0.535 5.062 4.527 0.001 0.000 0.356 53 F C 1.214 177.130 175.800 0.194 0.000 1.142 53 F CA -0.114 57.970 58.000 0.140 0.000 1.322 53 F CB 0.655 39.657 39.000 0.004 0.000 1.126 53 F HN 0.750 nan 8.300 nan 0.000 0.599 54 K N 0.275 120.726 120.400 0.085 0.000 2.329 54 K HA 0.196 4.517 4.320 0.001 0.000 0.198 54 K C -0.405 176.197 176.600 0.004 0.000 1.085 54 K CA 0.270 56.428 56.287 -0.216 0.000 0.961 54 K CB 0.372 32.589 32.500 -0.473 0.000 0.971 54 K HN 0.710 nan 8.250 nan 0.000 0.502 55 E N 1.593 121.888 120.200 0.157 0.000 2.278 55 E HA 0.251 4.601 4.350 0.001 0.000 0.272 55 E C -1.179 175.475 176.600 0.091 0.000 0.890 55 E CA -0.543 55.945 56.400 0.148 0.000 0.770 55 E CB 2.082 31.793 29.700 0.019 0.000 1.212 55 E HN 0.330 nan 8.360 nan 0.000 0.415 56 L N 0.038 121.271 121.223 0.016 0.000 2.303 56 L HA 0.880 5.220 4.340 0.001 0.000 0.256 56 L C -0.607 176.163 176.870 -0.168 0.000 1.034 56 L CA -0.989 53.699 54.840 -0.253 0.000 0.832 56 L CB 2.040 43.713 42.059 -0.643 0.000 1.403 56 L HN 0.346 nan 8.230 nan 0.000 0.419 57 V N -1.295 118.479 119.914 -0.233 0.000 3.160 57 V HA 0.626 4.746 4.120 0.001 0.000 0.310 57 V C -1.658 174.309 176.094 -0.212 0.000 1.181 57 V CA -0.605 61.632 62.300 -0.104 0.000 1.047 57 V CB 2.106 33.876 31.823 -0.088 0.000 1.068 57 V HN 0.800 nan 8.190 nan 0.000 0.441 58 Y N 0.298 120.498 120.300 -0.167 0.000 2.446 58 Y HA 0.775 5.325 4.550 0.001 0.000 0.338 58 Y C 0.435 176.146 175.900 -0.314 0.000 1.055 58 Y CA -0.379 57.581 58.100 -0.233 0.000 1.101 58 Y CB 1.968 40.314 38.460 -0.191 0.000 1.221 58 Y HN 0.757 nan 8.280 nan 0.000 0.460 59 E N 0.460 120.390 120.200 -0.450 0.000 2.369 59 E HA 0.578 4.928 4.350 0.001 0.000 0.270 59 E C -1.289 174.944 176.600 -0.611 0.000 0.909 59 E CA -0.962 55.125 56.400 -0.522 0.000 0.775 59 E CB 2.498 31.838 29.700 -0.600 0.000 1.270 59 E HN 0.501 nan 8.360 nan 0.000 0.445 60 T N 0.698 115.082 114.554 -0.283 0.000 2.893 60 T HA 0.570 4.920 4.350 0.001 0.000 0.291 60 T C -0.928 173.798 174.700 0.044 0.000 1.028 60 T CA -0.589 61.442 62.100 -0.116 0.000 0.995 60 T CB 1.549 70.386 68.868 -0.053 0.000 1.051 60 T HN 0.164 nan 8.240 nan 0.000 0.470 61 V N 2.070 122.079 119.914 0.159 0.000 2.971 61 V HA 0.508 4.628 4.120 0.001 0.000 0.309 61 V C -0.415 175.775 176.094 0.159 0.000 1.130 61 V CA -1.203 61.207 62.300 0.184 0.000 0.964 61 V CB 2.313 34.299 31.823 0.272 0.000 1.029 61 V HN 0.728 nan 8.190 nan 0.000 0.427 62 R N 1.855 122.421 120.500 0.110 0.000 2.220 62 R HA 0.522 4.863 4.340 0.001 0.000 0.340 62 R C -0.821 175.531 176.300 0.087 0.000 1.076 62 R CA -0.289 55.865 56.100 0.090 0.000 0.920 62 R CB 1.241 31.578 30.300 0.061 0.000 1.062 62 R HN 0.543 nan 8.270 nan 0.000 0.469 63 V N 6.356 126.326 119.914 0.094 0.000 2.546 63 V HA 0.188 4.308 4.120 0.001 0.000 0.284 63 V C -1.405 174.733 176.094 0.073 0.000 1.050 63 V CA -1.696 60.641 62.300 0.061 0.000 0.981 63 V CB 1.187 33.024 31.823 0.024 0.000 0.990 63 V HN 0.656 nan 8.190 nan 0.000 0.474 64 P HA 0.189 nan 4.420 nan 0.000 0.271 64 P C 0.043 177.458 177.300 0.191 0.000 1.244 64 P CA 0.244 63.426 63.100 0.137 0.000 0.793 64 P CB 0.983 32.795 31.700 0.186 0.000 0.984 65 G N -0.756 108.113 108.800 0.115 0.000 3.135 65 G HA2 0.675 4.636 3.960 0.001 0.000 0.159 65 G HA3 0.675 4.636 3.960 0.001 0.000 0.159 65 G C -0.563 174.309 174.900 -0.047 0.000 1.244 65 G CA -0.177 44.967 45.100 0.073 0.000 0.965 65 G HN 0.899 nan 8.290 nan 0.000 0.599 66 c N -3.342 115.179 118.600 -0.131 0.000 3.260 66 c HA 0.844 5.414 4.570 0.001 0.000 0.366 66 c C 0.571 174.543 174.090 -0.196 0.000 1.537 66 c CA -0.443 55.760 56.329 -0.210 0.000 1.160 66 c CB 0.904 43.212 42.510 -0.337 0.000 1.760 66 c HN 1.632 nan 8.230 nan 0.000 0.432 67 A N 0.853 123.596 122.820 -0.128 0.000 2.387 67 A HA 0.436 4.757 4.320 0.001 0.000 0.251 67 A C 1.377 178.884 177.584 -0.129 0.000 1.113 67 A CA 1.152 53.181 52.037 -0.013 0.000 0.794 67 A CB -0.558 18.517 19.000 0.125 0.000 1.069 67 A HN 2.704 nan 8.150 nan 0.000 0.506 68 H N -1.711 117.363 119.070 0.007 0.000 3.486 68 H HA -0.281 4.275 4.556 0.001 0.000 0.251 68 H C -0.174 175.219 175.328 0.109 0.000 1.043 68 H CA 2.248 58.318 56.048 0.036 0.000 1.205 68 H CB -1.785 27.992 29.762 0.025 0.000 1.257 68 H HN 1.031 nan 8.280 nan 0.000 0.318 69 H N -0.163 118.714 119.070 -0.321 0.000 3.083 69 H HA 0.679 5.236 4.556 0.001 0.000 0.339 69 H C -0.494 174.748 175.328 -0.144 0.000 1.020 69 H CA 0.227 56.144 56.048 -0.218 0.000 1.360 69 H CB 1.357 30.950 29.762 -0.280 0.000 1.811 69 H HN 0.635 nan 8.280 nan 0.000 0.493 70 A N 3.767 126.266 122.820 -0.535 0.000 2.366 70 A HA 0.256 4.576 4.320 0.001 0.000 0.249 70 A C 0.132 177.576 177.584 -0.233 0.000 1.084 70 A CA -0.051 51.797 52.037 -0.314 0.000 0.794 70 A CB 0.082 18.926 19.000 -0.260 0.000 1.034 70 A HN 0.852 nan 8.150 nan 0.000 0.491 71 D N 0.294 120.640 120.400 -0.090 0.000 2.368 71 D HA 0.368 5.009 4.640 0.001 0.000 0.240 71 D C 0.213 176.509 176.300 -0.006 0.000 1.169 71 D CA 0.611 54.606 54.000 -0.008 0.000 0.906 71 D CB 0.813 41.620 40.800 0.013 0.000 1.187 71 D HN 0.601 nan 8.370 nan 0.000 0.435 72 S N -0.316 115.413 115.700 0.047 0.000 2.819 72 S HA 0.607 5.078 4.470 0.001 0.000 0.299 72 S C -0.533 174.124 174.600 0.095 0.000 1.192 72 S CA -1.065 57.173 58.200 0.065 0.000 0.847 72 S CB 0.974 64.233 63.200 0.097 0.000 1.224 72 S HN 0.458 nan 8.310 nan 0.000 0.537 73 L N 1.155 122.447 121.223 0.114 0.000 2.331 73 L HA 0.631 4.972 4.340 0.001 0.000 0.275 73 L C -1.515 175.498 176.870 0.238 0.000 1.022 73 L CA -0.784 54.139 54.840 0.138 0.000 0.812 73 L CB 1.443 43.555 42.059 0.087 0.000 1.257 73 L HN 0.789 nan 8.230 nan 0.000 0.435 74 Y N 1.793 122.148 120.300 0.092 0.000 2.315 74 Y HA 0.332 4.882 4.550 0.001 0.000 0.324 74 Y C -0.153 175.850 175.900 0.173 0.000 1.062 74 Y CA -1.230 56.947 58.100 0.130 0.000 1.159 74 Y CB 1.553 40.094 38.460 0.135 0.000 1.145 74 Y HN 0.621 nan 8.280 nan 0.000 0.442 75 T N 3.742 118.147 114.554 -0.249 0.000 2.882 75 T HA 0.676 5.026 4.350 0.001 0.000 0.287 75 T C -1.081 173.381 174.700 -0.397 0.000 0.992 75 T CA -0.269 61.669 62.100 -0.269 0.000 1.076 75 T CB 0.940 69.748 68.868 -0.101 0.000 0.961 75 T HN 0.575 nan 8.240 nan 0.000 0.490 76 Y N 0.317 120.467 120.300 -0.249 0.000 2.534 76 Y HA 0.731 5.282 4.550 0.001 0.000 0.345 76 Y C -3.185 172.529 175.900 -0.309 0.000 1.031 76 Y CA -3.449 54.487 58.100 -0.275 0.000 1.022 76 Y CB 0.864 39.151 38.460 -0.288 0.000 1.292 76 Y HN 0.478 nan 8.280 nan 0.000 0.459 77 P HA 0.214 nan 4.420 nan 0.000 0.276 77 P C -0.892 176.436 177.300 0.047 0.000 1.230 77 P CA -0.007 62.700 63.100 -0.655 0.000 0.776 77 P CB 2.161 33.536 31.700 -0.541 0.000 0.888 78 V N 2.339 122.105 119.914 -0.247 0.000 2.735 78 V HA 0.569 4.690 4.120 0.001 0.000 0.310 78 V C 0.320 175.959 176.094 -0.757 0.000 1.061 78 V CA -1.121 60.989 62.300 -0.316 0.000 0.913 78 V CB 1.859 33.594 31.823 -0.147 0.000 1.005 78 V HN 0.711 nan 8.190 nan 0.000 0.428 79 A N 2.522 124.609 122.820 -1.222 0.000 2.366 79 A HA 0.585 4.905 4.320 0.001 0.000 0.272 79 A C 0.940 178.257 177.584 -0.445 0.000 1.135 79 A CA 0.093 51.543 52.037 -0.978 0.000 0.804 79 A CB 0.514 18.858 19.000 -1.093 0.000 1.064 79 A HN 0.917 nan 8.150 nan 0.000 0.499 80 T N 1.083 115.468 114.554 -0.281 0.000 3.004 80 T HA 0.136 4.487 4.350 0.001 0.000 0.243 80 T C 0.751 175.391 174.700 -0.100 0.000 1.020 80 T CA 0.932 62.940 62.100 -0.153 0.000 1.145 80 T CB 0.008 68.814 68.868 -0.102 0.000 0.876 80 T HN 0.738 nan 8.240 nan 0.000 0.449 81 Q N -0.071 119.687 119.800 -0.069 0.000 2.315 81 Q HA 0.485 4.826 4.340 0.001 0.000 0.273 81 Q C -1.865 174.152 176.000 0.028 0.000 1.053 81 Q CA -0.642 55.145 55.803 -0.026 0.000 0.817 81 Q CB 1.783 30.502 28.738 -0.032 0.000 1.326 81 Q HN 0.308 nan 8.270 nan 0.000 0.423 82 c N 3.455 122.091 118.600 0.061 0.000 2.358 82 c HA 0.808 5.379 4.570 0.001 0.000 0.354 82 c C -0.705 173.510 174.090 0.210 0.000 1.183 82 c CA -0.225 56.190 56.329 0.142 0.000 2.150 82 c CB 0.934 43.511 42.510 0.112 0.000 2.361 82 c HN 0.962 nan 8.230 nan 0.000 0.535 83 H N -1.153 117.927 119.070 0.017 0.000 3.043 83 H HA 0.258 4.815 4.556 0.001 0.000 0.317 83 H C -1.761 173.571 175.328 0.007 0.000 1.321 83 H CA -0.950 55.103 56.048 0.008 0.000 1.243 83 H CB 0.100 29.856 29.762 -0.011 0.000 1.924 83 H HN 0.603 nan 8.280 nan 0.000 0.527 84 c N 2.302 120.782 118.600 -0.199 0.000 2.416 84 c HA 0.738 5.308 4.570 0.001 0.000 0.355 84 c C 1.145 174.961 174.090 -0.456 0.000 1.211 84 c CA 1.085 57.260 56.329 -0.257 0.000 1.699 84 c CB -0.909 41.563 42.510 -0.065 0.000 2.310 84 c HN 0.810 nan 8.230 nan 0.000 0.539 85 G N 2.553 110.977 108.800 -0.626 0.000 2.687 85 G HA2 0.485 4.446 3.960 0.001 0.000 0.291 85 G HA3 0.485 4.446 3.960 0.001 0.000 0.291 85 G C -1.464 173.305 174.900 -0.219 0.000 1.420 85 G CA -0.695 44.142 45.100 -0.438 0.000 0.796 85 G HN 0.629 nan 8.290 nan 0.000 0.485 86 K N -0.718 119.628 120.400 -0.090 0.000 2.414 86 K HA 0.217 4.537 4.320 0.001 0.000 0.272 86 K C 0.045 176.604 176.600 -0.068 0.000 0.993 86 K CA -0.234 56.019 56.287 -0.056 0.000 0.964 86 K CB 0.460 32.949 32.500 -0.019 0.000 0.925 86 K HN 0.468 nan 8.250 nan 0.000 0.487 87 c N 4.823 123.393 118.600 -0.050 0.000 2.540 87 c HA 0.089 4.660 4.570 0.001 0.000 0.377 87 c C -0.101 173.978 174.090 -0.018 0.000 1.274 87 c CA -0.650 55.656 56.329 -0.038 0.000 1.718 87 c CB -0.921 41.578 42.510 -0.018 0.000 2.391 87 c HN 0.766 nan 8.230 nan 0.000 0.565 88 D N 4.005 124.387 120.400 -0.029 0.000 2.380 88 D HA -0.009 4.631 4.640 0.001 0.000 0.270 88 D C 1.397 177.730 176.300 0.054 0.000 1.363 88 D CA 0.736 54.740 54.000 0.006 0.000 1.057 88 D CB 0.716 41.509 40.800 -0.012 0.000 1.096 88 D HN 0.759 nan 8.370 nan 0.000 0.524 89 S N 3.130 118.853 115.700 0.039 0.000 2.387 89 S HA -0.222 4.248 4.470 0.001 0.000 0.230 89 S C 1.470 176.107 174.600 0.060 0.000 1.035 89 S CA 1.425 59.651 58.200 0.043 0.000 1.014 89 S CB -0.052 63.164 63.200 0.027 0.000 0.836 89 S HN 0.543 nan 8.310 nan 0.000 0.466 90 D N 0.308 120.748 120.400 0.068 0.000 2.144 90 D HA -0.063 4.578 4.640 0.001 0.000 0.199 90 D C 2.088 178.452 176.300 0.107 0.000 0.984 90 D CA 1.716 55.763 54.000 0.077 0.000 0.834 90 D CB -0.146 40.698 40.800 0.074 0.000 0.955 90 D HN 0.674 nan 8.370 nan 0.000 0.465 91 S N -1.429 114.365 115.700 0.156 0.000 2.526 91 S HA 0.101 4.571 4.470 0.001 0.000 0.220 91 S C 0.709 175.436 174.600 0.211 0.000 1.017 91 S CA -0.319 58.005 58.200 0.206 0.000 0.930 91 S CB 0.926 64.321 63.200 0.326 0.000 0.856 91 S HN -0.123 nan 8.310 nan 0.000 0.497 92 T N 2.546 117.210 114.554 0.184 0.000 2.856 92 T HA 0.456 4.807 4.350 0.001 0.000 0.283 92 T C -1.540 173.209 174.700 0.082 0.000 1.008 92 T CA -0.474 61.720 62.100 0.157 0.000 0.997 92 T CB 1.677 70.659 68.868 0.191 0.000 0.992 92 T HN 0.196 nan 8.240 nan 0.000 0.454 93 D N 1.804 122.235 120.400 0.052 0.000 2.441 93 D HA 0.208 4.848 4.640 0.001 0.000 0.221 93 D C -0.384 175.923 176.300 0.012 0.000 1.156 93 D CA -0.539 53.474 54.000 0.022 0.000 0.896 93 D CB -0.182 40.620 40.800 0.003 0.000 1.028 93 D HN 0.440 nan 8.370 nan 0.000 0.509 94 c N 4.184 122.792 118.600 0.013 0.000 2.540 94 c HA 0.581 5.152 4.570 0.001 0.000 0.377 94 c C 0.813 174.896 174.090 -0.012 0.000 1.274 94 c CA -0.473 55.858 56.329 0.002 0.000 1.718 94 c CB -1.408 41.104 42.510 0.004 0.000 2.391 94 c HN 0.724 nan 8.230 nan 0.000 0.565 95 T N -0.312 114.230 114.554 -0.021 0.000 2.841 95 T HA 0.512 4.862 4.350 0.001 0.000 0.296 95 T C 0.511 175.190 174.700 -0.036 0.000 1.166 95 T CA -0.633 61.449 62.100 -0.030 0.000 1.007 95 T CB 1.071 69.916 68.868 -0.038 0.000 1.253 95 T HN 0.115 nan 8.240 nan 0.000 0.511 96 V N -0.208 119.683 119.914 -0.039 0.000 2.446 96 V HA 0.343 4.463 4.120 0.001 0.000 0.244 96 V C 1.390 177.455 176.094 -0.048 0.000 1.039 96 V CA 0.815 63.090 62.300 -0.042 0.000 1.045 96 V CB -0.653 31.146 31.823 -0.039 0.000 0.681 96 V HN 0.784 nan 8.190 nan 0.000 0.459 97 R N -1.097 119.372 120.500 -0.052 0.000 2.698 97 R HA 0.587 4.928 4.340 0.001 0.000 0.275 97 R C -0.471 175.786 176.300 -0.072 0.000 1.001 97 R CA 0.166 56.229 56.100 -0.061 0.000 0.896 97 R CB 2.323 32.586 30.300 -0.061 0.000 1.218 97 R HN 0.374 nan 8.270 nan 0.000 0.462 98 G N 0.774 109.523 108.800 -0.084 0.000 3.176 98 G HA2 0.346 4.307 3.960 0.001 0.000 0.272 98 G HA3 0.346 4.307 3.960 0.001 0.000 0.272 98 G C 0.265 175.083 174.900 -0.137 0.000 1.349 98 G CA -0.623 44.416 45.100 -0.102 0.000 0.953 98 G HN 0.462 nan 8.290 nan 0.000 0.559 99 L N 0.323 121.439 121.223 -0.178 0.000 2.395 99 L HA 0.312 4.653 4.340 0.001 0.000 0.218 99 L C 1.324 178.097 176.870 -0.162 0.000 1.130 99 L CA 1.157 55.822 54.840 -0.292 0.000 0.826 99 L CB -0.427 41.325 42.059 -0.512 0.000 0.941 99 L HN 0.991 nan 8.230 nan 0.000 0.451 100 G N -0.555 108.194 108.800 -0.084 0.000 2.770 100 G HA2 -0.118 3.842 3.960 0.001 0.000 0.686 100 G HA3 -0.118 3.842 3.960 0.001 0.000 0.686 100 G C -2.064 172.832 174.900 -0.008 0.000 1.180 100 G CA -0.382 44.698 45.100 -0.033 0.000 0.767 100 G HN -0.059 nan 8.290 nan 0.000 0.646 101 P HA -0.094 nan 4.420 nan 0.000 0.215 101 P C 1.579 178.864 177.300 -0.024 0.000 1.153 101 P CA 2.043 65.104 63.100 -0.064 0.000 0.853 101 P CB -0.043 31.603 31.700 -0.090 0.000 0.788 102 S N -2.695 113.005 115.700 0.001 0.000 2.634 102 S HA 0.031 4.501 4.470 0.001 0.000 0.221 102 S C 0.551 175.165 174.600 0.022 0.000 0.952 102 S CA -0.854 57.344 58.200 -0.003 0.000 0.930 102 S CB -1.320 61.873 63.200 -0.010 0.000 0.780 102 S HN 0.042 nan 8.310 nan 0.000 0.498 103 Y N 1.886 122.151 120.300 -0.059 0.000 2.702 103 Y HA 0.287 4.838 4.550 0.001 0.000 0.336 103 Y C 0.046 175.912 175.900 -0.056 0.000 1.235 103 Y CA -1.099 56.966 58.100 -0.057 0.000 1.492 103 Y CB 0.262 38.683 38.460 -0.065 0.000 1.308 103 Y HN 0.372 nan 8.280 nan 0.000 0.589 104 c N 6.648 124.692 118.600 -0.926 0.000 2.381 104 c HA 0.309 4.879 4.570 0.001 0.000 0.328 104 c C 1.354 174.834 174.090 -1.016 0.000 1.190 104 c CA 0.011 55.919 56.329 -0.702 0.000 1.369 104 c CB -0.028 42.310 42.510 -0.287 0.000 2.029 104 c HN 1.046 nan 8.230 nan 0.000 0.448 105 S N 3.663 118.835 115.700 -0.881 0.000 2.440 105 S HA -0.010 4.461 4.470 0.001 0.000 0.240 105 S C 0.496 174.525 174.600 -0.951 0.000 1.014 105 S CA 1.481 59.161 58.200 -0.867 0.000 0.980 105 S CB -0.243 62.444 63.200 -0.854 0.000 0.775 105 S HN 0.708 nan 8.310 nan 0.000 0.499 106 F N -0.571 119.259 119.950 -0.200 0.000 2.732 106 F HA 0.759 5.286 4.527 0.001 0.000 0.394 106 F C 0.889 176.629 175.800 -0.100 0.000 1.194 106 F CA -0.647 57.294 58.000 -0.098 0.000 1.127 106 F CB 0.434 39.411 39.000 -0.037 0.000 1.470 106 F HN -0.027 nan 8.300 nan 0.000 0.505 107 G N -0.834 108.074 108.800 0.181 0.000 2.619 107 G HA2 0.549 4.510 3.960 0.001 0.000 0.296 107 G HA3 0.549 4.510 3.960 0.001 0.000 0.296 107 G C -1.260 173.689 174.900 0.082 0.000 1.334 107 G CA -0.548 44.600 45.100 0.079 0.000 0.934 107 G HN 0.739 nan 8.290 nan 0.000 0.476 108 E N 0.000 120.230 120.200 0.050 0.000 2.725 108 E HA 0.000 4.350 4.350 0.001 0.000 0.291 108 E CA 0.000 56.428 56.400 0.047 0.000 0.976 108 E CB 0.000 29.724 29.700 0.040 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440