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 3fbi_1_D DATA FIRST_RESID 17 DATA SEQUENCE SDQNPLPTRF EVELEFIQSL ANIQYVTYLL TQQQIWKSPN FKNYLKYLEY DATA SEQUENCE WCNPPYSQCI VYPNCLFILK LLNGFXESAI VNEDGLLEGL DELP 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.605 174.600 0.008 0.000 1.055 17 S CA 0.000 58.204 58.200 0.007 0.000 1.107 17 S CB 0.000 63.204 63.200 0.006 0.000 0.593 18 D N 2.049 122.454 120.400 0.009 0.000 2.530 18 D HA 0.512 5.152 4.640 0.000 0.000 0.282 18 D C 0.034 176.341 176.300 0.012 0.000 1.204 18 D CA -0.342 53.664 54.000 0.010 0.000 1.093 18 D CB 0.185 40.992 40.800 0.011 0.000 1.154 18 D HN 0.139 nan 8.370 nan 0.000 0.593 19 Q N 0.523 120.331 119.800 0.013 0.000 2.256 19 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 19 Q C -0.645 175.365 176.000 0.018 0.000 0.936 19 Q CA -0.700 55.112 55.803 0.015 0.000 0.903 19 Q CB 1.012 29.759 28.738 0.014 0.000 1.263 19 Q HN 0.232 nan 8.270 nan 0.000 0.440 20 N N 3.621 122.332 118.700 0.020 0.000 2.357 20 N HA 0.063 4.803 4.740 0.000 0.000 0.257 20 N C -2.005 173.522 175.510 0.028 0.000 1.250 20 N CA -0.358 52.707 53.050 0.025 0.000 0.862 20 N CB -0.075 38.428 38.487 0.026 0.000 1.066 20 N HN 0.340 nan 8.380 nan 0.000 0.468 21 P HA 0.195 nan 4.420 nan 0.000 0.275 21 P C -0.240 177.086 177.300 0.043 0.000 1.266 21 P CA -0.441 62.680 63.100 0.035 0.000 0.793 21 P CB 0.839 32.562 31.700 0.038 0.000 1.074 22 L N 1.044 122.294 121.223 0.045 0.000 2.375 22 L HA 0.343 4.683 4.340 0.000 0.000 0.271 22 L C -1.756 175.156 176.870 0.069 0.000 1.107 22 L CA -1.878 52.993 54.840 0.052 0.000 0.806 22 L CB 0.009 42.096 42.059 0.045 0.000 1.146 22 L HN 0.327 nan 8.230 nan 0.000 0.447 23 P HA 0.050 nan 4.420 nan 0.000 0.269 23 P C -0.568 176.807 177.300 0.124 0.000 1.211 23 P CA -0.126 63.040 63.100 0.110 0.000 0.781 23 P CB 0.363 32.130 31.700 0.113 0.000 0.877 24 T N 1.032 115.685 114.554 0.165 0.000 2.874 24 T HA 0.165 4.515 4.350 0.000 0.000 0.281 24 T C 1.441 176.280 174.700 0.231 0.000 0.994 24 T CA -0.517 61.696 62.100 0.189 0.000 1.015 24 T CB 0.762 69.765 68.868 0.225 0.000 1.028 24 T HN 0.360 nan 8.240 nan 0.000 0.523 25 R N 0.551 121.186 120.500 0.226 0.000 2.103 25 R HA -0.139 4.201 4.340 0.000 0.000 0.242 25 R C 2.082 178.601 176.300 0.365 0.000 1.142 25 R CA 1.736 57.989 56.100 0.256 0.000 0.960 25 R CB -0.415 30.015 30.300 0.217 0.000 0.858 25 R HN 0.697 nan 8.270 nan 0.000 0.439 26 F N 1.672 121.780 119.950 0.262 0.000 2.102 26 F HA -0.179 4.348 4.527 0.000 0.000 0.298 26 F C 1.838 177.881 175.800 0.405 0.000 1.105 26 F CA 1.991 60.215 58.000 0.374 0.000 1.239 26 F CB -0.004 39.176 39.000 0.299 0.000 0.991 26 F HN 0.119 nan 8.300 nan 0.000 0.474 27 E N -0.400 120.117 120.200 0.529 0.000 2.204 27 E HA -0.160 4.190 4.350 0.000 0.000 0.194 27 E C 2.281 179.011 176.600 0.217 0.000 0.989 27 E CA 1.281 57.884 56.400 0.340 0.000 0.824 27 E CB -0.371 29.500 29.700 0.285 0.000 0.756 27 E HN 0.334 nan 8.360 nan 0.000 0.477 28 V N 1.867 121.923 119.914 0.238 0.000 2.379 28 V HA -0.216 3.904 4.120 0.000 0.000 0.245 28 V C 2.064 178.312 176.094 0.257 0.000 1.044 28 V CA 1.807 64.235 62.300 0.213 0.000 1.036 28 V CB -0.343 31.596 31.823 0.192 0.000 0.664 28 V HN 0.233 nan 8.190 nan 0.000 0.453 29 E N -0.213 120.176 120.200 0.316 0.000 2.112 29 E HA -0.164 4.186 4.350 0.000 0.000 0.190 29 E C 2.125 178.765 176.600 0.066 0.000 0.979 29 E CA 0.929 57.563 56.400 0.390 0.000 0.814 29 E CB -0.171 29.906 29.700 0.628 0.000 0.762 29 E HN 0.421 nan 8.360 nan 0.000 0.460 30 L N 1.970 123.123 121.223 -0.117 0.000 2.042 30 L HA -0.213 4.127 4.340 0.000 0.000 0.210 30 L C 2.299 178.956 176.870 -0.354 0.000 1.076 30 L CA 1.960 56.412 54.840 -0.648 0.000 0.749 30 L CB -0.311 41.511 42.059 -0.394 0.000 0.893 30 L HN 0.074 nan 8.230 nan 0.000 0.432 31 E N -1.469 118.682 120.200 -0.082 0.000 2.107 31 E HA -0.263 4.087 4.350 0.000 0.000 0.191 31 E C 2.153 178.760 176.600 0.011 0.000 0.982 31 E CA 1.174 57.566 56.400 -0.013 0.000 0.809 31 E CB -0.344 29.395 29.700 0.064 0.000 0.756 31 E HN 0.536 nan 8.360 nan 0.000 0.459 32 F N 1.377 121.313 119.950 -0.024 0.000 2.163 32 F HA -0.058 4.469 4.527 0.000 0.000 0.297 32 F C 2.084 177.898 175.800 0.023 0.000 1.094 32 F CA 1.204 59.240 58.000 0.060 0.000 1.290 32 F CB -0.195 38.913 39.000 0.180 0.000 1.017 32 F HN 0.044 nan 8.300 nan 0.000 0.483 33 I N 0.045 120.500 120.570 -0.192 0.000 2.394 33 I HA -0.276 3.894 4.170 0.000 0.000 0.251 33 I C 1.949 177.871 176.117 -0.324 0.000 1.136 33 I CA 1.417 62.514 61.300 -0.338 0.000 1.425 33 I CB -0.320 37.413 38.000 -0.445 0.000 1.079 33 I HN 0.284 nan 8.210 nan 0.000 0.425 34 Q N 0.108 119.736 119.800 -0.286 0.000 2.297 34 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 34 Q C 2.252 178.169 176.000 -0.138 0.000 0.962 34 Q CA 1.423 57.133 55.803 -0.154 0.000 0.879 34 Q CB 0.002 28.709 28.738 -0.053 0.000 0.947 34 Q HN 0.657 nan 8.270 nan 0.000 0.462 35 S N 0.518 116.102 115.700 -0.194 0.000 2.442 35 S HA -0.094 4.376 4.470 0.000 0.000 0.236 35 S C 1.707 176.284 174.600 -0.037 0.000 1.007 35 S CA 0.704 58.800 58.200 -0.174 0.000 0.965 35 S CB -0.312 62.730 63.200 -0.264 0.000 0.773 35 S HN 0.365 nan 8.310 nan 0.000 0.504 36 L N 0.748 121.904 121.223 -0.111 0.000 2.610 36 L HA 0.225 4.565 4.340 0.000 0.000 0.232 36 L C 2.541 179.400 176.870 -0.019 0.000 1.149 36 L CA 0.522 55.334 54.840 -0.047 0.000 0.872 36 L CB -0.563 41.424 42.059 -0.119 0.000 0.992 36 L HN 0.474 nan 8.230 nan 0.000 0.447 37 A N -0.477 122.321 122.820 -0.038 0.000 2.178 37 A HA -0.040 4.280 4.320 0.000 0.000 0.211 37 A C 0.901 178.467 177.584 -0.030 0.000 1.157 37 A CA 0.127 52.149 52.037 -0.025 0.000 0.780 37 A CB -0.382 18.589 19.000 -0.048 0.000 0.828 37 A HN 0.379 nan 8.150 nan 0.000 0.476 38 N N 0.963 119.654 118.700 -0.015 0.000 2.437 38 N HA 0.251 4.991 4.740 0.000 0.000 0.243 38 N C 0.835 176.380 175.510 0.059 0.000 1.041 38 N CA -0.384 52.670 53.050 0.006 0.000 0.940 38 N CB 0.227 38.715 38.487 0.001 0.000 1.133 38 N HN 0.101 nan 8.380 nan 0.000 0.506 39 I N 1.819 122.408 120.570 0.032 0.000 2.335 39 I HA -0.246 3.924 4.170 0.000 0.000 0.251 39 I C 1.743 177.888 176.117 0.047 0.000 1.129 39 I CA 1.112 62.429 61.300 0.029 0.000 1.402 39 I CB -0.610 37.400 38.000 0.016 0.000 1.069 39 I HN 0.684 nan 8.210 nan 0.000 0.424 40 Q N -0.155 119.684 119.800 0.065 0.000 2.084 40 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 40 Q C 2.169 178.268 176.000 0.166 0.000 0.978 40 Q CA 1.585 57.441 55.803 0.089 0.000 0.844 40 Q CB -1.148 27.630 28.738 0.067 0.000 0.898 40 Q HN 0.528 nan 8.270 nan 0.000 0.426 41 Y N 1.702 122.028 120.300 0.043 0.000 2.163 41 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 41 Y C 2.282 178.277 175.900 0.159 0.000 1.136 41 Y CA 0.849 59.005 58.100 0.092 0.000 1.147 41 Y CB -0.387 38.088 38.460 0.024 0.000 0.987 41 Y HN -0.135 nan 8.280 nan 0.000 0.509 42 V N -0.461 119.422 119.914 -0.051 0.000 2.392 42 V HA -0.339 3.781 4.120 0.000 0.000 0.249 42 V C 2.330 178.392 176.094 -0.053 0.000 1.059 42 V CA 2.417 64.651 62.300 -0.110 0.000 1.051 42 V CB -1.174 30.626 31.823 -0.039 0.000 0.658 42 V HN 0.455 nan 8.190 nan 0.000 0.455 43 T N -0.937 113.615 114.554 -0.003 0.000 2.708 43 T HA -0.246 4.104 4.350 0.000 0.000 0.266 43 T C 1.738 176.461 174.700 0.038 0.000 1.037 43 T CA 2.122 64.225 62.100 0.005 0.000 1.146 43 T CB -0.382 68.502 68.868 0.027 0.000 0.865 43 T HN 0.663 nan 8.240 nan 0.000 0.435 44 Y N 1.583 121.866 120.300 -0.028 0.000 2.256 44 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 44 Y C 1.904 177.793 175.900 -0.018 0.000 1.155 44 Y CA 1.117 59.216 58.100 -0.003 0.000 1.203 44 Y CB -0.430 38.059 38.460 0.048 0.000 0.980 44 Y HN 0.149 nan 8.280 nan 0.000 0.530 45 L N -0.407 120.702 121.223 -0.191 0.000 2.027 45 L HA -0.230 4.110 4.340 0.000 0.000 0.206 45 L C 2.469 179.414 176.870 0.124 0.000 1.074 45 L CA 1.109 55.835 54.840 -0.191 0.000 0.745 45 L CB -0.692 41.314 42.059 -0.089 0.000 0.898 45 L HN 0.294 nan 8.230 nan 0.000 0.433 46 L N -0.113 121.196 121.223 0.143 0.000 2.187 46 L HA -0.145 4.195 4.340 0.000 0.000 0.213 46 L C 1.745 178.643 176.870 0.048 0.000 1.100 46 L CA 1.648 56.543 54.840 0.093 0.000 0.765 46 L CB -0.853 41.145 42.059 -0.102 0.000 0.904 46 L HN 0.461 nan 8.230 nan 0.000 0.437 47 T N -3.103 111.447 114.554 -0.006 0.000 3.256 47 T HA 0.262 4.612 4.350 0.000 0.000 0.237 47 T C 0.026 174.684 174.700 -0.070 0.000 0.908 47 T CA -0.476 61.608 62.100 -0.027 0.000 0.966 47 T CB 0.391 69.241 68.868 -0.031 0.000 1.134 47 T HN -0.012 nan 8.240 nan 0.000 0.573 48 Q N 1.449 121.272 119.800 0.037 0.000 2.306 48 Q HA 0.367 4.707 4.340 0.000 0.000 0.265 48 Q C 1.189 177.231 176.000 0.071 0.000 1.022 48 Q CA -0.856 54.908 55.803 -0.065 0.000 0.853 48 Q CB 1.850 30.459 28.738 -0.216 0.000 1.327 48 Q HN 0.389 nan 8.270 nan 0.000 0.449 49 Q N 2.104 121.896 119.800 -0.014 0.000 2.013 49 Q HA -0.107 4.233 4.340 0.000 0.000 0.195 49 Q C 0.945 176.947 176.000 0.003 0.000 0.974 49 Q CA 1.465 57.281 55.803 0.022 0.000 0.826 49 Q CB -0.381 28.355 28.738 -0.003 0.000 0.895 49 Q HN 0.804 nan 8.270 nan 0.000 0.448 50 Q N 0.861 120.612 119.800 -0.082 0.000 2.046 50 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 50 Q C 2.368 178.257 176.000 -0.184 0.000 0.975 50 Q CA 1.609 57.348 55.803 -0.107 0.000 0.836 50 Q CB -0.207 28.460 28.738 -0.119 0.000 0.896 50 Q HN 0.663 nan 8.270 nan 0.000 0.428 51 I N -3.024 117.305 120.570 -0.402 0.000 2.850 51 I HA -0.138 4.032 4.170 0.000 0.000 0.266 51 I C 0.750 176.485 176.117 -0.637 0.000 1.257 51 I CA 1.031 61.942 61.300 -0.649 0.000 1.465 51 I CB -0.444 36.907 38.000 -1.082 0.000 1.091 51 I HN 0.201 nan 8.210 nan 0.000 0.467 52 W N 1.390 122.682 121.300 -0.015 0.000 3.177 52 W HA 0.292 4.952 4.660 0.000 0.000 0.309 52 W C 2.140 178.672 176.519 0.023 0.000 1.224 52 W CA -0.641 56.723 57.345 0.032 0.000 1.718 52 W CB 0.066 29.545 29.460 0.032 0.000 1.078 52 W HN -0.137 nan 8.180 nan 0.000 0.618 53 K N 0.965 121.446 120.400 0.135 0.000 2.063 53 K HA -0.103 4.217 4.320 0.000 0.000 0.208 53 K C 0.912 177.557 176.600 0.076 0.000 1.048 53 K CA 1.401 57.738 56.287 0.084 0.000 0.928 53 K CB -0.273 32.246 32.500 0.031 0.000 0.713 53 K HN 0.006 nan 8.250 nan 0.000 0.442 54 S N 0.048 115.784 115.700 0.061 0.000 2.568 54 S HA 0.280 4.750 4.470 0.000 0.000 0.302 54 S C -2.182 172.478 174.600 0.100 0.000 1.082 54 S CA -1.485 56.750 58.200 0.058 0.000 1.009 54 S CB 1.741 64.953 63.200 0.019 0.000 1.069 54 S HN -0.092 nan 8.310 nan 0.000 0.500 55 P HA 0.061 nan 4.420 nan 0.000 0.245 55 P C 0.494 177.865 177.300 0.117 0.000 1.212 55 P CA 0.376 63.550 63.100 0.123 0.000 0.774 55 P CB -0.085 31.668 31.700 0.087 0.000 0.999 56 N N 0.635 119.386 118.700 0.085 0.000 2.020 56 N HA -0.220 4.520 4.740 0.000 0.000 0.200 56 N C 1.368 176.957 175.510 0.132 0.000 1.054 56 N CA 1.329 54.424 53.050 0.074 0.000 0.874 56 N CB -1.450 37.055 38.487 0.030 0.000 1.075 56 N HN 0.074 nan 8.380 nan 0.000 0.446 57 F N 1.864 121.791 119.950 -0.039 0.000 2.126 57 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 57 F C 2.320 178.210 175.800 0.150 0.000 1.096 57 F CA 1.599 59.585 58.000 -0.023 0.000 1.255 57 F CB -0.321 38.490 39.000 -0.315 0.000 0.997 57 F HN 0.055 nan 8.300 nan 0.000 0.479 58 K N 0.018 120.583 120.400 0.274 0.000 2.113 58 K HA -0.237 4.083 4.320 0.000 0.000 0.208 58 K C 1.771 178.454 176.600 0.137 0.000 1.047 58 K CA 1.860 58.319 56.287 0.287 0.000 0.928 58 K CB -0.240 32.459 32.500 0.332 0.000 0.716 58 K HN 0.264 nan 8.250 nan 0.000 0.446 59 N N -0.250 118.525 118.700 0.125 0.000 2.300 59 N HA -0.138 4.602 4.740 0.000 0.000 0.179 59 N C 1.564 177.155 175.510 0.135 0.000 1.016 59 N CA 0.802 53.918 53.050 0.110 0.000 0.876 59 N CB -0.391 38.154 38.487 0.095 0.000 0.979 59 N HN 0.253 nan 8.380 nan 0.000 0.432 60 Y N 1.937 122.216 120.300 -0.034 0.000 2.145 60 Y HA -0.034 4.516 4.550 -0.000 0.000 0.286 60 Y C 2.156 178.080 175.900 0.039 0.000 1.145 60 Y CA 1.190 59.285 58.100 -0.009 0.000 1.148 60 Y CB -0.488 37.889 38.460 -0.138 0.000 0.981 60 Y HN -0.055 nan 8.280 nan 0.000 0.507 61 L N -0.067 121.081 121.223 -0.125 0.000 2.079 61 L HA -0.247 4.093 4.340 0.000 0.000 0.210 61 L C 2.434 179.262 176.870 -0.070 0.000 1.081 61 L CA 1.863 56.619 54.840 -0.141 0.000 0.752 61 L CB -0.491 41.504 42.059 -0.107 0.000 0.896 61 L HN 0.100 nan 8.230 nan 0.000 0.433 62 K N -0.274 120.125 120.400 -0.003 0.000 2.103 62 K HA -0.224 4.096 4.320 0.000 0.000 0.204 62 K C 2.110 178.717 176.600 0.012 0.000 1.052 62 K CA 1.225 57.520 56.287 0.013 0.000 0.945 62 K CB -0.469 32.059 32.500 0.046 0.000 0.722 62 K HN 0.281 nan 8.250 nan 0.000 0.443 63 Y N 0.587 120.838 120.300 -0.081 0.000 2.207 63 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 63 Y C 1.228 177.092 175.900 -0.061 0.000 1.156 63 Y CA 1.562 59.624 58.100 -0.062 0.000 1.182 63 Y CB -0.094 38.327 38.460 -0.065 0.000 0.979 63 Y HN 0.007 nan 8.280 nan 0.000 0.521 64 L N 0.646 121.633 121.223 -0.395 0.000 2.551 64 L HA -0.110 4.230 4.340 0.000 0.000 0.228 64 L C 1.600 178.206 176.870 -0.440 0.000 1.153 64 L CA 0.853 55.378 54.840 -0.524 0.000 0.851 64 L CB -0.430 41.450 42.059 -0.298 0.000 0.959 64 L HN 0.333 nan 8.230 nan 0.000 0.451 65 E N -0.443 119.588 120.200 -0.281 0.000 2.516 65 E HA -0.183 4.167 4.350 0.000 0.000 0.199 65 E C 1.573 178.045 176.600 -0.214 0.000 1.069 65 E CA 0.330 56.620 56.400 -0.182 0.000 0.876 65 E CB 0.076 29.723 29.700 -0.088 0.000 0.843 65 E HN 0.651 nan 8.360 nan 0.000 0.530 66 Y N -2.342 117.722 120.300 -0.394 0.000 2.421 66 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 66 Y C 1.318 176.924 175.900 -0.490 0.000 1.136 66 Y CA 0.347 58.127 58.100 -0.533 0.000 1.255 66 Y CB -0.849 37.083 38.460 -0.880 0.000 0.991 66 Y HN 0.051 nan 8.280 nan 0.000 0.552 67 W N -0.401 120.466 121.300 -0.722 0.000 2.525 67 W HA -0.033 4.627 4.660 -0.000 0.000 0.259 67 W C 1.797 178.250 176.519 -0.109 0.000 1.253 67 W CA 0.738 57.850 57.345 -0.389 0.000 1.262 67 W CB -0.381 28.777 29.460 -0.503 0.000 1.122 67 W HN 0.135 nan 8.180 nan 0.000 0.607 68 C N 0.095 119.437 119.300 0.070 0.000 2.472 68 C HA 0.013 4.473 4.460 0.000 0.000 0.278 68 C C 0.610 175.659 174.990 0.098 0.000 1.447 68 C CA 0.336 59.401 59.018 0.078 0.000 1.773 68 C CB -2.146 25.613 27.740 0.032 0.000 1.793 68 C HN 0.207 nan 8.230 nan 0.000 0.544 69 N N 0.013 118.791 118.700 0.129 0.000 2.381 69 N HA 0.439 5.179 4.740 0.000 0.000 0.294 69 N C -3.051 172.575 175.510 0.192 0.000 1.216 69 N CA -1.276 51.857 53.050 0.138 0.000 0.803 69 N CB 1.114 39.671 38.487 0.117 0.000 1.372 69 N HN -0.105 nan 8.380 nan 0.000 0.500 70 P HA 0.184 nan 4.420 nan 0.000 0.274 70 P C -1.978 175.345 177.300 0.038 0.000 1.231 70 P CA -1.038 62.113 63.100 0.084 0.000 0.790 70 P CB 0.317 32.045 31.700 0.046 0.000 0.951 71 P HA 0.045 nan 4.420 nan 0.000 0.249 71 P C 0.743 178.023 177.300 -0.034 0.000 1.229 71 P CA 0.667 63.705 63.100 -0.102 0.000 0.788 71 P CB -0.148 31.442 31.700 -0.184 0.000 1.072 72 Y N 1.499 121.878 120.300 0.131 0.000 2.097 72 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 72 Y C 2.874 178.980 175.900 0.343 0.000 1.152 72 Y CA 1.909 60.138 58.100 0.215 0.000 1.136 72 Y CB -1.309 37.133 38.460 -0.030 0.000 0.975 72 Y HN 0.047 nan 8.280 nan 0.000 0.498 73 S N 0.154 116.082 115.700 0.379 0.000 2.402 73 S HA -0.319 4.151 4.470 0.000 0.000 0.233 73 S C 1.555 176.271 174.600 0.193 0.000 1.030 73 S CA 1.661 60.020 58.200 0.265 0.000 1.003 73 S CB -0.725 62.578 63.200 0.172 0.000 0.813 73 S HN 0.588 nan 8.310 nan 0.000 0.477 74 Q N -0.458 119.442 119.800 0.167 0.000 2.515 74 Q HA 0.161 4.501 4.340 0.000 0.000 0.212 74 Q C 1.353 177.430 176.000 0.127 0.000 0.970 74 Q CA 0.689 56.559 55.803 0.111 0.000 0.941 74 Q CB -0.400 28.383 28.738 0.074 0.000 0.998 74 Q HN 0.687 nan 8.270 nan 0.000 0.518 75 C N 0.007 119.433 119.300 0.211 0.000 2.912 75 C HA 0.226 4.686 4.460 0.000 0.000 0.274 75 C C 0.613 175.654 174.990 0.086 0.000 1.248 75 C CA -0.638 58.508 59.018 0.214 0.000 1.694 75 C CB 0.093 28.100 27.740 0.446 0.000 2.024 75 C HN 0.352 nan 8.230 nan 0.000 0.605 76 I N 2.060 122.665 120.570 0.058 0.000 2.436 76 I HA 0.065 4.235 4.170 0.000 0.000 0.289 76 I C 1.193 177.253 176.117 -0.095 0.000 1.083 76 I CA 0.601 61.869 61.300 -0.055 0.000 1.372 76 I CB 0.463 38.451 38.000 -0.021 0.000 1.408 76 I HN 0.013 nan 8.210 nan 0.000 0.516 77 V N 7.257 127.044 119.914 -0.213 0.000 2.535 77 V HA -0.151 3.969 4.120 0.000 0.000 0.246 77 V C 0.265 176.093 176.094 -0.443 0.000 1.045 77 V CA 1.228 63.295 62.300 -0.388 0.000 1.058 77 V CB -0.576 30.868 31.823 -0.632 0.000 0.689 77 V HN 0.564 nan 8.190 nan 0.000 0.461 78 Y N 0.372 120.638 120.300 -0.056 0.000 2.960 78 Y HA 0.396 4.946 4.550 -0.000 0.000 0.343 78 Y C -1.859 174.010 175.900 -0.050 0.000 1.106 78 Y CA -3.238 54.830 58.100 -0.053 0.000 1.221 78 Y CB 0.114 38.535 38.460 -0.065 0.000 1.232 78 Y HN 0.239 nan 8.280 nan 0.000 0.577 79 P HA -0.069 nan 4.420 nan 0.000 0.234 79 P C 1.040 178.383 177.300 0.071 0.000 1.167 79 P CA 0.986 64.116 63.100 0.051 0.000 0.763 79 P CB 0.498 32.217 31.700 0.032 0.000 0.835 80 N N 0.022 118.769 118.700 0.078 0.000 2.149 80 N HA -0.158 4.582 4.740 0.000 0.000 0.188 80 N C 1.767 177.363 175.510 0.142 0.000 1.019 80 N CA 1.520 54.624 53.050 0.090 0.000 0.857 80 N CB -1.344 37.176 38.487 0.055 0.000 0.997 80 N HN 0.311 nan 8.380 nan 0.000 0.426 81 C N 0.262 119.607 119.300 0.074 0.000 2.398 81 C HA -0.052 4.408 4.460 0.000 0.000 0.279 81 C C 2.516 177.522 174.990 0.026 0.000 1.250 81 C CA 0.281 59.313 59.018 0.023 0.000 1.786 81 C CB -1.602 26.112 27.740 -0.043 0.000 2.018 81 C HN 0.360 nan 8.230 nan 0.000 0.494 82 L N -0.763 120.494 121.223 0.056 0.000 2.156 82 L HA 0.019 4.359 4.340 0.000 0.000 0.208 82 L C 2.703 179.633 176.870 0.100 0.000 1.095 82 L CA 1.629 56.503 54.840 0.057 0.000 0.770 82 L CB -0.746 41.355 42.059 0.070 0.000 0.914 82 L HN 0.418 nan 8.230 nan 0.000 0.439 83 F N 0.974 120.917 119.950 -0.013 0.000 2.074 83 F HA -0.187 4.340 4.527 -0.000 0.000 0.293 83 F C 2.381 178.173 175.800 -0.014 0.000 1.116 83 F CA 1.368 59.363 58.000 -0.009 0.000 1.212 83 F CB -0.088 38.908 39.000 -0.007 0.000 0.998 83 F HN -0.166 nan 8.300 nan 0.000 0.471 84 I N 0.508 121.069 120.570 -0.016 0.000 2.208 84 I HA -0.270 3.900 4.170 0.000 0.000 0.245 84 I C 2.498 178.533 176.117 -0.136 0.000 1.097 84 I CA 1.209 62.429 61.300 -0.133 0.000 1.363 84 I CB -1.624 36.372 38.000 -0.005 0.000 1.051 84 I HN 0.302 nan 8.210 nan 0.000 0.413 85 L N 1.146 122.324 121.223 -0.074 0.000 1.990 85 L HA -0.220 4.120 4.340 0.000 0.000 0.213 85 L C 2.543 179.368 176.870 -0.074 0.000 1.072 85 L CA 1.991 56.794 54.840 -0.061 0.000 0.755 85 L CB -0.648 41.380 42.059 -0.052 0.000 0.889 85 L HN 0.083 nan 8.230 nan 0.000 0.432 86 K N -0.526 119.815 120.400 -0.099 0.000 2.057 86 K HA -0.106 4.214 4.320 0.000 0.000 0.207 86 K C 2.152 178.677 176.600 -0.125 0.000 1.049 86 K CA 1.562 57.791 56.287 -0.096 0.000 0.931 86 K CB -0.567 31.883 32.500 -0.084 0.000 0.714 86 K HN 0.393 nan 8.250 nan 0.000 0.440 87 L N 0.405 121.487 121.223 -0.234 0.000 1.994 87 L HA -0.208 4.132 4.340 0.000 0.000 0.208 87 L C 2.513 179.340 176.870 -0.072 0.000 1.071 87 L CA 0.689 55.408 54.840 -0.202 0.000 0.745 87 L CB -0.644 41.208 42.059 -0.346 0.000 0.892 87 L HN 0.081 nan 8.230 nan 0.000 0.431 88 L N 0.604 121.776 121.223 -0.086 0.000 1.990 88 L HA -0.265 4.075 4.340 0.000 0.000 0.213 88 L C 2.374 179.301 176.870 0.096 0.000 1.072 88 L CA 1.894 56.729 54.840 -0.008 0.000 0.755 88 L CB -0.935 41.120 42.059 -0.007 0.000 0.889 88 L HN 0.277 nan 8.230 nan 0.000 0.432 89 N N -0.156 118.572 118.700 0.047 0.000 2.069 89 N HA -0.140 4.600 4.740 0.000 0.000 0.191 89 N C 1.775 177.317 175.510 0.052 0.000 1.031 89 N CA 1.584 54.666 53.050 0.053 0.000 0.852 89 N CB -0.947 37.550 38.487 0.016 0.000 1.018 89 N HN 0.527 nan 8.380 nan 0.000 0.423 90 G N 0.297 109.118 108.800 0.035 0.000 2.422 90 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 90 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 90 G C 0.748 175.673 174.900 0.041 0.000 1.146 90 G CA 0.016 45.130 45.100 0.023 0.000 0.769 90 G HN 0.300 nan 8.290 nan 0.000 0.547 94 S N 0.507 116.100 115.700 -0.177 0.000 2.559 94 S HA 0.552 5.022 4.470 0.000 0.000 0.226 94 S C 0.666 175.095 174.600 -0.285 0.000 1.000 94 S CA -0.007 58.080 58.200 -0.190 0.000 0.948 94 S CB 0.936 64.039 63.200 -0.162 0.000 0.870 94 S HN 0.313 nan 8.310 nan 0.000 0.497 95 A N 1.940 124.517 122.820 -0.406 0.000 2.425 95 A HA 0.642 4.962 4.320 0.000 0.000 0.249 95 A C -0.040 177.389 177.584 -0.258 0.000 1.084 95 A CA -0.325 51.412 52.037 -0.500 0.000 0.781 95 A CB -0.075 18.508 19.000 -0.695 0.000 1.019 95 A HN 0.558 nan 8.150 nan 0.000 0.490 96 I N 2.133 122.578 120.570 -0.208 0.000 2.377 96 I HA 0.414 4.584 4.170 0.000 0.000 0.293 96 I C -0.441 175.623 176.117 -0.088 0.000 0.987 96 I CA -0.631 60.599 61.300 -0.116 0.000 1.185 96 I CB 1.797 39.743 38.000 -0.090 0.000 1.341 96 I HN 0.381 nan 8.210 nan 0.000 0.455 97 V N 6.969 126.855 119.914 -0.047 0.000 2.444 97 V HA 0.396 4.516 4.120 0.000 0.000 0.294 97 V C -0.140 175.956 176.094 0.004 0.000 1.022 97 V CA -0.428 61.863 62.300 -0.015 0.000 0.850 97 V CB 1.723 33.562 31.823 0.026 0.000 0.992 97 V HN 0.822 nan 8.190 nan 0.000 0.426 98 N N 4.320 123.023 118.700 0.005 0.000 2.260 98 N HA 0.090 4.830 4.740 0.000 0.000 0.230 98 N C 1.140 176.663 175.510 0.021 0.000 1.323 98 N CA 0.724 53.779 53.050 0.009 0.000 0.897 98 N CB 0.612 39.103 38.487 0.007 0.000 1.146 98 N HN 0.754 nan 8.380 nan 0.000 0.460 99 E N -0.589 119.621 120.200 0.017 0.000 2.110 99 E HA -0.201 4.149 4.350 0.000 0.000 0.193 99 E C 0.643 177.258 176.600 0.025 0.000 0.988 99 E CA 0.987 57.400 56.400 0.021 0.000 0.804 99 E CB -0.063 29.645 29.700 0.014 0.000 0.745 99 E HN 0.605 nan 8.360 nan 0.000 0.458 100 D N -0.652 119.762 120.400 0.023 0.000 2.228 100 D HA -0.153 4.487 4.640 0.000 0.000 0.203 100 D C 1.320 177.644 176.300 0.040 0.000 0.988 100 D CA 1.741 55.756 54.000 0.025 0.000 0.864 100 D CB -0.132 40.680 40.800 0.020 0.000 0.928 100 D HN 0.346 nan 8.370 nan 0.000 0.469 101 G N -1.480 107.353 108.800 0.055 0.000 2.176 101 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 101 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 101 G C 0.238 175.216 174.900 0.129 0.000 0.986 101 G CA 0.230 45.388 45.100 0.096 0.000 0.643 101 G HN 0.367 nan 8.290 nan 0.000 0.522 102 L N 0.513 121.779 121.223 0.072 0.000 2.399 102 L HA 0.567 4.907 4.340 0.000 0.000 0.266 102 L C 0.935 177.801 176.870 -0.007 0.000 1.114 102 L CA -0.937 53.932 54.840 0.049 0.000 0.804 102 L CB 1.157 43.231 42.059 0.025 0.000 1.146 102 L HN 0.043 nan 8.230 nan 0.000 0.451 103 L N 2.676 123.856 121.223 -0.072 0.000 2.342 103 L HA 0.153 4.493 4.340 0.000 0.000 0.285 103 L C 0.249 177.091 176.870 -0.047 0.000 1.095 103 L CA -0.102 54.668 54.840 -0.117 0.000 0.843 103 L CB 0.214 42.144 42.059 -0.215 0.000 1.201 103 L HN 0.534 nan 8.230 nan 0.000 0.445 104 E N 2.415 122.590 120.200 -0.041 0.000 2.384 104 E HA 0.266 4.615 4.350 0.000 0.000 0.266 104 E C 1.003 177.600 176.600 -0.005 0.000 1.012 104 E CA 0.758 57.144 56.400 -0.024 0.000 0.901 104 E CB 0.752 30.432 29.700 -0.033 0.000 0.967 104 E HN 0.820 nan 8.360 nan 0.000 0.435 105 G N 2.769 111.573 108.800 0.008 0.000 2.284 105 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 105 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 105 G C 0.313 175.233 174.900 0.033 0.000 1.009 105 G CA -0.411 44.707 45.100 0.031 0.000 0.625 105 G HN 0.437 nan 8.290 nan 0.000 0.501 106 L N 2.136 123.371 121.223 0.021 0.000 2.598 106 L HA 0.428 4.768 4.340 0.000 0.000 0.241 106 L C -0.554 176.309 176.870 -0.012 0.000 1.244 106 L CA -0.240 54.595 54.840 -0.008 0.000 1.198 106 L CB 0.378 42.415 42.059 -0.037 0.000 1.448 106 L HN 0.111 nan 8.230 nan 0.000 0.406 107 D N 0.255 120.652 120.400 -0.005 0.000 3.035 107 D HA 0.099 4.739 4.640 0.000 0.000 0.290 107 D C 0.340 176.638 176.300 -0.003 0.000 1.360 107 D CA -0.218 53.780 54.000 -0.003 0.000 0.862 107 D CB 0.614 41.414 40.800 -0.001 0.000 1.078 107 D HN 0.549 nan 8.370 nan 0.000 0.487 108 E N -0.638 119.559 120.200 -0.007 0.000 2.396 108 E HA 0.597 4.947 4.350 0.000 0.000 0.251 108 E C -0.584 176.015 176.600 -0.002 0.000 0.949 108 E CA -0.987 55.410 56.400 -0.005 0.000 0.834 108 E CB 1.469 31.163 29.700 -0.010 0.000 1.309 108 E HN -0.045 nan 8.360 nan 0.000 0.405 109 L N 0.117 121.341 121.223 0.001 0.000 2.416 109 L HA 0.497 4.837 4.340 0.000 0.000 0.263 109 L C -1.772 175.103 176.870 0.009 0.000 1.065 109 L CA -1.830 53.014 54.840 0.007 0.000 0.798 109 L CB 0.340 42.404 42.059 0.007 0.000 1.267 109 L HN 0.606 nan 8.230 nan 0.000 0.467 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.113 63.100 0.022 0.000 0.800 110 P CB 0.000 31.714 31.700 0.024 0.000 0.726