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 3m45_1_C DATA FIRST_RESID 34 DATA SEQUENCE QFPLTQNVTV VEGGTAILTc RVDQNDNTSL QWSNPAQQTL YFDDKKALRD DATA SEQUENCE NRIELVRASW HELSISVSDV SLSDEGQYTc SLFTMPVKTS KAYLTVL 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 176.188 176.000 0.313 0.000 1.003 34 Q CA 0.000 55.918 55.803 0.191 0.000 1.022 34 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 35 F N -0.018 119.921 119.950 -0.020 0.000 2.588 35 F HA 0.883 5.412 4.527 0.003 0.000 0.314 35 F C -2.561 173.212 175.800 -0.046 0.000 1.069 35 F CA -2.554 55.424 58.000 -0.036 0.000 0.931 35 F CB 1.360 40.344 39.000 -0.027 0.000 1.260 35 F HN -0.017 nan 8.300 nan 0.000 0.465 36 P HA 0.446 nan 4.420 nan 0.000 0.290 36 P C -1.323 175.957 177.300 -0.035 0.000 1.276 36 P CA -0.343 62.705 63.100 -0.087 0.000 0.808 36 P CB 2.443 34.056 31.700 -0.145 0.000 0.966 37 L N 2.086 123.264 121.223 -0.076 0.000 2.356 37 L HA 0.615 4.957 4.340 0.003 0.000 0.277 37 L C 0.553 177.428 176.870 0.007 0.000 0.996 37 L CA 0.090 54.924 54.840 -0.010 0.000 0.822 37 L CB 2.318 44.372 42.059 -0.008 0.000 1.256 37 L HN 0.413 nan 8.230 nan 0.000 0.413 38 T N 1.483 116.070 114.554 0.054 0.000 2.716 38 T HA 0.746 5.098 4.350 0.003 0.000 0.286 38 T C -1.617 173.160 174.700 0.129 0.000 1.052 38 T CA -0.475 61.702 62.100 0.127 0.000 1.024 38 T CB 1.693 70.700 68.868 0.231 0.000 1.349 38 T HN 0.484 nan 8.240 nan 0.000 0.525 39 Q N 1.336 121.225 119.800 0.148 0.000 2.379 39 Q HA 0.533 4.875 4.340 0.003 0.000 0.278 39 Q C -0.977 175.095 176.000 0.120 0.000 1.068 39 Q CA -0.879 54.990 55.803 0.112 0.000 0.816 39 Q CB 1.182 29.965 28.738 0.075 0.000 1.387 39 Q HN 0.579 nan 8.270 nan 0.000 0.413 40 N N 0.057 118.830 118.700 0.120 0.000 2.294 40 N HA 0.152 4.894 4.740 0.003 0.000 0.248 40 N C -0.991 174.563 175.510 0.073 0.000 1.242 40 N CA 0.321 53.449 53.050 0.130 0.000 0.848 40 N CB 0.407 38.980 38.487 0.145 0.000 1.084 40 N HN 0.273 nan 8.380 nan 0.000 0.457 41 V N 1.199 121.143 119.914 0.049 0.000 2.638 41 V HA 0.381 4.503 4.120 0.003 0.000 0.306 41 V C -0.015 176.081 176.094 0.003 0.000 1.052 41 V CA -0.723 61.573 62.300 -0.007 0.000 0.885 41 V CB 2.239 34.010 31.823 -0.086 0.000 0.999 41 V HN 0.619 nan 8.190 nan 0.000 0.424 42 T N 3.740 118.295 114.554 0.002 0.000 2.824 42 T HA 0.711 5.063 4.350 0.003 0.000 0.280 42 T C -0.877 173.810 174.700 -0.020 0.000 0.995 42 T CA -0.404 61.700 62.100 0.007 0.000 1.009 42 T CB 1.789 70.671 68.868 0.022 0.000 0.955 42 T HN 0.490 nan 8.240 nan 0.000 0.452 43 V N 3.453 123.353 119.914 -0.024 0.000 2.888 43 V HA 0.492 4.614 4.120 0.003 0.000 0.309 43 V C -0.588 175.493 176.094 -0.021 0.000 1.114 43 V CA -0.717 61.562 62.300 -0.034 0.000 0.940 43 V CB 2.343 34.129 31.823 -0.062 0.000 1.021 43 V HN 0.725 nan 8.190 nan 0.000 0.426 44 V N 5.225 125.127 119.914 -0.019 0.000 2.572 44 V HA 0.151 4.273 4.120 0.003 0.000 0.291 44 V C 0.778 176.862 176.094 -0.016 0.000 1.039 44 V CA 0.165 62.457 62.300 -0.013 0.000 1.055 44 V CB 1.246 33.062 31.823 -0.011 0.000 0.969 44 V HN 0.993 nan 8.190 nan 0.000 0.482 45 E N 3.858 124.052 120.200 -0.010 0.000 2.608 45 E HA 0.096 4.448 4.350 0.003 0.000 0.259 45 E C 1.260 177.853 176.600 -0.012 0.000 0.951 45 E CA 0.903 57.297 56.400 -0.010 0.000 0.945 45 E CB 0.138 29.836 29.700 -0.004 0.000 0.916 45 E HN 1.042 nan 8.360 nan 0.000 0.477 46 G N 2.644 111.435 108.800 -0.015 0.000 2.199 46 G HA2 -0.262 3.700 3.960 0.003 0.000 0.254 46 G HA3 -0.262 3.700 3.960 0.003 0.000 0.254 46 G C 0.484 175.372 174.900 -0.021 0.000 0.982 46 G CA 0.129 45.220 45.100 -0.015 0.000 0.632 46 G HN 0.888 nan 8.290 nan 0.000 0.529 47 G N -1.015 107.769 108.800 -0.026 0.000 2.543 47 G HA2 0.554 4.516 3.960 0.003 0.000 0.290 47 G HA3 0.554 4.516 3.960 0.003 0.000 0.290 47 G C -0.225 174.648 174.900 -0.044 0.000 1.310 47 G CA 0.556 45.637 45.100 -0.033 0.000 1.025 47 G HN 0.589 nan 8.290 nan 0.000 0.502 48 T N 0.553 115.076 114.554 -0.051 0.000 2.772 48 T HA 0.594 4.946 4.350 0.003 0.000 0.288 48 T C 0.210 174.859 174.700 -0.085 0.000 0.994 48 T CA -0.032 62.029 62.100 -0.065 0.000 0.951 48 T CB 1.146 69.980 68.868 -0.057 0.000 0.933 48 T HN 0.791 nan 8.240 nan 0.000 0.447 49 A N 4.176 126.926 122.820 -0.116 0.000 2.306 49 A HA 0.824 5.146 4.320 0.003 0.000 0.314 49 A C -0.309 177.162 177.584 -0.189 0.000 1.164 49 A CA -0.697 51.247 52.037 -0.155 0.000 0.822 49 A CB 0.475 19.355 19.000 -0.199 0.000 1.130 49 A HN 0.862 nan 8.150 nan 0.000 0.496 50 I N 2.150 122.609 120.570 -0.186 0.000 2.433 50 I HA 0.322 4.494 4.170 0.003 0.000 0.292 50 I C -0.985 174.977 176.117 -0.259 0.000 1.001 50 I CA -0.370 60.809 61.300 -0.202 0.000 1.119 50 I CB 1.702 39.622 38.000 -0.133 0.000 1.289 50 I HN 0.491 nan 8.210 nan 0.000 0.438 51 L N 5.987 126.981 121.223 -0.383 0.000 2.313 51 L HA 0.528 4.870 4.340 0.003 0.000 0.283 51 L C -0.460 176.288 176.870 -0.202 0.000 1.013 51 L CA -0.267 54.282 54.840 -0.487 0.000 0.816 51 L CB 1.949 43.310 42.059 -1.162 0.000 1.236 51 L HN 0.509 nan 8.230 nan 0.000 0.419 52 T N 1.572 116.201 114.554 0.126 0.000 2.848 52 T HA 0.344 4.696 4.350 0.003 0.000 0.285 52 T C -1.149 173.796 174.700 0.408 0.000 0.995 52 T CA -0.375 61.876 62.100 0.251 0.000 0.970 52 T CB 1.629 70.554 68.868 0.095 0.000 0.976 52 T HN 0.607 nan 8.240 nan 0.000 0.441 53 c N 4.990 123.794 118.600 0.341 0.000 2.408 53 c HA 0.815 5.387 4.570 0.003 0.000 0.321 53 c C -0.963 173.134 174.090 0.011 0.000 1.245 53 c CA -0.720 55.661 56.329 0.087 0.000 1.523 53 c CB 0.182 42.543 42.510 -0.249 0.000 2.178 53 c HN 0.816 nan 8.230 nan 0.000 0.488 54 R N 4.130 124.613 120.500 -0.027 0.000 2.740 54 R HA 0.760 5.102 4.340 0.003 0.000 0.282 54 R C -1.481 174.755 176.300 -0.106 0.000 0.969 54 R CA -0.708 55.367 56.100 -0.041 0.000 0.918 54 R CB 1.663 31.942 30.300 -0.036 0.000 1.175 54 R HN 0.546 nan 8.270 nan 0.000 0.464 55 V N 2.724 122.591 119.914 -0.077 0.000 2.419 55 V HA 0.114 4.236 4.120 0.003 0.000 0.287 55 V C 0.657 176.718 176.094 -0.054 0.000 1.017 55 V CA -0.672 61.546 62.300 -0.138 0.000 0.844 55 V CB 1.681 33.452 31.823 -0.086 0.000 1.011 55 V HN 0.647 nan 8.190 nan 0.000 0.429 56 D N 2.334 122.581 120.400 -0.255 0.000 2.127 56 D HA -0.176 4.466 4.640 0.003 0.000 0.190 56 D C 0.837 177.145 176.300 0.013 0.000 1.000 56 D CA 1.780 55.678 54.000 -0.170 0.000 0.839 56 D CB 0.522 41.147 40.800 -0.291 0.000 0.955 56 D HN 0.626 nan 8.370 nan 0.000 0.446 57 Q N 0.024 119.834 119.800 0.018 0.000 2.356 57 Q HA 0.454 4.796 4.340 0.003 0.000 0.270 57 Q C -1.360 174.680 176.000 0.067 0.000 1.058 57 Q CA -0.484 55.392 55.803 0.123 0.000 0.802 57 Q CB 2.246 31.031 28.738 0.077 0.000 1.303 57 Q HN 0.049 nan 8.270 nan 0.000 0.444 58 N N 2.064 120.788 118.700 0.039 0.000 2.647 58 N HA 0.049 4.791 4.740 0.003 0.000 0.259 58 N C -1.547 173.830 175.510 -0.221 0.000 1.098 58 N CA -0.365 52.610 53.050 -0.125 0.000 0.984 58 N CB 1.266 39.638 38.487 -0.192 0.000 1.683 58 N HN 0.785 nan 8.380 nan 0.000 0.501 59 D N 1.449 121.689 120.400 -0.266 0.000 2.406 59 D HA 0.074 4.716 4.640 0.003 0.000 0.288 59 D C -0.136 175.635 176.300 -0.882 0.000 1.186 59 D CA 0.085 53.822 54.000 -0.438 0.000 1.098 59 D CB -0.144 40.469 40.800 -0.311 0.000 1.160 59 D HN 0.364 nan 8.370 nan 0.000 0.561 60 N N -0.552 117.466 118.700 -1.137 0.000 3.210 60 N HA 0.149 4.891 4.740 0.003 0.000 0.314 60 N C -0.881 174.096 175.510 -0.888 0.000 1.291 60 N CA 0.149 52.043 53.050 -1.928 0.000 1.202 60 N CB -0.213 37.512 38.487 -1.270 0.000 1.475 60 N HN 0.219 nan 8.380 nan 0.000 0.554 61 T N -0.087 114.192 114.554 -0.459 0.000 2.767 61 T HA 0.293 4.645 4.350 0.003 0.000 0.284 61 T C 0.496 175.303 174.700 0.179 0.000 0.973 61 T CA -0.495 61.565 62.100 -0.068 0.000 0.996 61 T CB 1.046 69.886 68.868 -0.046 0.000 0.927 61 T HN 0.075 nan 8.240 nan 0.000 0.456 62 S N 2.941 118.791 115.700 0.250 0.000 2.562 62 S HA 0.353 4.825 4.470 0.003 0.000 0.281 62 S C 0.067 174.697 174.600 0.049 0.000 1.333 62 S CA -0.545 57.769 58.200 0.190 0.000 1.052 62 S CB 0.136 63.383 63.200 0.078 0.000 0.884 62 S HN 0.412 nan 8.310 nan 0.000 0.506 63 L N 2.455 123.606 121.223 -0.119 0.000 2.330 63 L HA 0.613 4.955 4.340 0.003 0.000 0.271 63 L C -0.044 176.654 176.870 -0.286 0.000 1.013 63 L CA -0.456 54.261 54.840 -0.205 0.000 0.816 63 L CB 1.560 43.504 42.059 -0.191 0.000 1.287 63 L HN 0.588 nan 8.230 nan 0.000 0.435 64 Q N 1.240 120.896 119.800 -0.240 0.000 2.289 64 Q HA 0.307 4.649 4.340 0.003 0.000 0.270 64 Q C -2.084 173.870 176.000 -0.076 0.000 1.038 64 Q CA -0.627 55.138 55.803 -0.064 0.000 0.812 64 Q CB 1.674 30.522 28.738 0.184 0.000 1.300 64 Q HN 0.537 nan 8.270 nan 0.000 0.427 65 W N 2.290 123.661 121.300 0.119 0.000 2.365 65 W HA 0.505 5.167 4.660 0.003 0.000 0.316 65 W C 0.097 176.716 176.519 0.167 0.000 1.164 65 W CA -0.138 57.292 57.345 0.142 0.000 1.204 65 W CB 1.839 31.398 29.460 0.163 0.000 1.213 65 W HN 0.651 nan 8.180 nan 0.000 0.539 66 S N 2.125 118.103 115.700 0.465 0.000 2.570 66 S HA 0.520 4.992 4.470 0.003 0.000 0.286 66 S C -0.390 174.336 174.600 0.211 0.000 1.099 66 S CA -1.176 57.198 58.200 0.290 0.000 0.913 66 S CB 1.562 64.874 63.200 0.186 0.000 1.085 66 S HN 0.530 nan 8.310 nan 0.000 0.480 67 N N 0.571 119.298 118.700 0.044 0.000 2.374 67 N HA 0.467 5.209 4.740 0.003 0.000 0.284 67 N C -2.307 172.977 175.510 -0.377 0.000 1.280 67 N CA -1.850 51.034 53.050 -0.276 0.000 0.963 67 N CB -1.060 37.323 38.487 -0.174 0.000 1.141 67 N HN 0.304 nan 8.380 nan 0.000 0.565 68 P HA 0.165 nan 4.420 nan 0.000 0.231 68 P C 0.454 177.668 177.300 -0.142 0.000 1.168 68 P CA 1.123 64.038 63.100 -0.308 0.000 0.779 68 P CB -0.075 31.436 31.700 -0.316 0.000 0.844 69 A N -0.281 122.467 122.820 -0.121 0.000 2.235 69 A HA -0.060 4.262 4.320 0.003 0.000 0.208 69 A C 0.867 178.435 177.584 -0.028 0.000 1.172 69 A CA 0.528 52.532 52.037 -0.055 0.000 0.786 69 A CB -0.702 18.273 19.000 -0.041 0.000 0.804 69 A HN 0.080 nan 8.150 nan 0.000 0.479 70 Q N -1.657 118.125 119.800 -0.029 0.000 2.466 70 Q HA -0.192 4.150 4.340 0.003 0.000 0.248 70 Q C -0.556 175.466 176.000 0.037 0.000 0.791 70 Q CA 1.152 56.962 55.803 0.013 0.000 1.225 70 Q CB -2.095 26.657 28.738 0.023 0.000 1.418 70 Q HN 0.915 nan 8.270 nan 0.000 0.662 71 Q N 0.549 120.365 119.800 0.027 0.000 2.259 71 Q HA 0.377 4.719 4.340 0.003 0.000 0.246 71 Q C -0.015 176.036 176.000 0.086 0.000 0.920 71 Q CA -0.024 55.807 55.803 0.046 0.000 0.895 71 Q CB 0.862 29.615 28.738 0.026 0.000 1.220 71 Q HN -0.020 nan 8.270 nan 0.000 0.439 72 T N 2.841 117.455 114.554 0.099 0.000 2.834 72 T HA 0.135 4.487 4.350 0.003 0.000 0.298 72 T C 1.023 175.800 174.700 0.128 0.000 0.966 72 T CA 0.023 62.212 62.100 0.147 0.000 1.141 72 T CB 0.335 69.294 68.868 0.151 0.000 0.905 72 T HN 0.438 nan 8.240 nan 0.000 0.535 73 L N 1.811 123.156 121.223 0.203 0.000 2.262 73 L HA 0.355 4.697 4.340 0.003 0.000 0.197 73 L C -0.145 176.802 176.870 0.127 0.000 1.073 73 L CA 0.431 55.386 54.840 0.192 0.000 0.800 73 L CB 0.120 42.368 42.059 0.314 0.000 0.987 73 L HN 0.531 nan 8.230 nan 0.000 0.470 74 Y N -1.307 119.137 120.300 0.240 0.000 2.470 74 Y HA 0.388 4.940 4.550 0.003 0.000 0.341 74 Y C -1.200 174.852 175.900 0.253 0.000 1.021 74 Y CA -0.830 57.401 58.100 0.219 0.000 1.025 74 Y CB 2.420 40.997 38.460 0.195 0.000 1.266 74 Y HN -0.167 nan 8.280 nan 0.000 0.448 75 F N 5.298 125.379 119.950 0.218 0.000 2.382 75 F HA 0.384 4.912 4.527 0.002 0.000 0.361 75 F C 0.318 176.219 175.800 0.168 0.000 1.109 75 F CA -0.461 57.645 58.000 0.177 0.000 1.031 75 F CB 0.075 39.135 39.000 0.101 0.000 1.234 75 F HN 0.716 nan 8.300 nan 0.000 0.445 76 D N 2.197 122.477 120.400 -0.200 0.000 3.574 76 D HA -0.347 4.295 4.640 0.003 0.000 0.153 76 D C 1.096 177.457 176.300 0.102 0.000 0.965 76 D CA 2.049 55.986 54.000 -0.104 0.000 1.047 76 D CB -0.368 40.343 40.800 -0.148 0.000 0.492 76 D HN 0.714 nan 8.370 nan 0.000 0.492 77 D N 1.076 121.525 120.400 0.082 0.000 2.363 77 D HA -0.075 4.567 4.640 0.003 0.000 0.220 77 D C 0.214 176.704 176.300 0.317 0.000 0.994 77 D CA 0.708 54.798 54.000 0.151 0.000 0.890 77 D CB -0.088 40.734 40.800 0.037 0.000 0.906 77 D HN 0.272 nan 8.370 nan 0.000 0.530 78 K N 1.315 121.887 120.400 0.286 0.000 2.258 78 K HA 0.170 4.493 4.320 0.003 0.000 0.284 78 K C 0.227 176.816 176.600 -0.019 0.000 1.051 78 K CA -0.515 55.874 56.287 0.169 0.000 0.923 78 K CB 2.035 34.627 32.500 0.154 0.000 1.046 78 K HN -0.026 nan 8.250 nan 0.000 0.474 79 K N 1.933 122.172 120.400 -0.269 0.000 2.270 79 K HA 0.213 4.536 4.320 0.003 0.000 0.276 79 K C -0.124 176.239 176.600 -0.396 0.000 1.023 79 K CA -0.073 55.701 56.287 -0.855 0.000 0.955 79 K CB 1.131 33.263 32.500 -0.614 0.000 0.975 79 K HN 0.712 nan 8.250 nan 0.000 0.471 80 A N 4.323 126.921 122.820 -0.370 0.000 2.392 80 A HA 0.191 4.513 4.320 0.003 0.000 0.217 80 A C -0.324 177.196 177.584 -0.107 0.000 2.391 80 A CA -0.351 51.598 52.037 -0.145 0.000 1.329 80 A CB -0.628 18.346 19.000 -0.044 0.000 1.199 80 A HN 0.633 nan 8.150 nan 0.000 0.527 81 L N 1.316 122.501 121.223 -0.064 0.000 2.678 81 L HA -0.033 4.309 4.340 0.003 0.000 0.285 81 L C 1.415 178.257 176.870 -0.047 0.000 1.233 81 L CA 0.375 55.196 54.840 -0.032 0.000 0.920 81 L CB 0.160 42.223 42.059 0.006 0.000 1.176 81 L HN 0.371 nan 8.230 nan 0.000 0.495 82 R N 1.738 122.220 120.500 -0.030 0.000 2.276 82 R HA -0.023 4.319 4.340 0.003 0.000 0.203 82 R C -0.027 176.268 176.300 -0.007 0.000 1.017 82 R CA 0.045 56.130 56.100 -0.025 0.000 1.010 82 R CB -0.584 29.703 30.300 -0.020 0.000 0.900 82 R HN 0.717 nan 8.270 nan 0.000 0.469 83 D N 2.980 123.383 120.400 0.004 0.000 3.304 83 D HA -0.125 4.517 4.640 0.003 0.000 0.241 83 D C 0.799 177.112 176.300 0.023 0.000 1.310 83 D CA 0.286 54.295 54.000 0.016 0.000 0.884 83 D CB 0.110 40.927 40.800 0.027 0.000 1.167 83 D HN 0.241 nan 8.370 nan 0.000 0.598 84 N N 3.491 122.202 118.700 0.018 0.000 2.521 84 N HA -0.111 4.631 4.740 0.003 0.000 0.188 84 N C 0.994 176.518 175.510 0.024 0.000 1.146 84 N CA 0.106 53.170 53.050 0.024 0.000 0.893 84 N CB -0.094 38.402 38.487 0.016 0.000 0.975 84 N HN 0.392 nan 8.380 nan 0.000 0.451 85 R N 0.034 120.546 120.500 0.020 0.000 2.316 85 R HA 0.242 4.584 4.340 0.003 0.000 0.202 85 R C 0.215 176.523 176.300 0.014 0.000 1.029 85 R CA 0.446 56.552 56.100 0.010 0.000 1.018 85 R CB 0.115 30.417 30.300 0.003 0.000 0.888 85 R HN 0.277 nan 8.270 nan 0.000 0.471 86 I N 1.372 121.970 120.570 0.046 0.000 2.362 86 I HA 0.189 4.361 4.170 0.003 0.000 0.289 86 I C -0.248 175.958 176.117 0.149 0.000 0.994 86 I CA -0.369 60.978 61.300 0.079 0.000 1.158 86 I CB 1.610 39.685 38.000 0.124 0.000 1.315 86 I HN 0.014 nan 8.210 nan 0.000 0.451 87 E N 4.559 124.802 120.200 0.072 0.000 2.423 87 E HA 0.519 4.871 4.350 0.003 0.000 0.269 87 E C -1.430 175.066 176.600 -0.173 0.000 0.948 87 E CA -1.102 55.333 56.400 0.058 0.000 0.802 87 E CB 2.689 32.396 29.700 0.011 0.000 1.339 87 E HN 0.259 nan 8.360 nan 0.000 0.445 88 L N 1.747 122.822 121.223 -0.247 0.000 2.264 88 L HA 0.215 4.557 4.340 0.003 0.000 0.289 88 L C -0.014 176.721 176.870 -0.226 0.000 1.044 88 L CA 0.178 54.747 54.840 -0.451 0.000 0.807 88 L CB 1.235 43.055 42.059 -0.399 0.000 1.192 88 L HN 0.559 nan 8.230 nan 0.000 0.425 89 V N 4.468 124.253 119.914 -0.215 0.000 2.341 89 V HA 0.248 4.370 4.120 0.003 0.000 0.240 89 V C 0.987 177.016 176.094 -0.109 0.000 1.035 89 V CA 0.669 62.890 62.300 -0.131 0.000 1.033 89 V CB -0.320 31.434 31.823 -0.115 0.000 0.678 89 V HN 0.795 nan 8.190 nan 0.000 0.464 90 R N -0.773 119.660 120.500 -0.113 0.000 2.566 90 R HA 0.626 4.968 4.340 0.003 0.000 0.271 90 R C -1.844 174.403 176.300 -0.090 0.000 1.071 90 R CA -0.062 55.986 56.100 -0.086 0.000 0.915 90 R CB 2.062 32.330 30.300 -0.054 0.000 1.228 90 R HN 0.335 nan 8.270 nan 0.000 0.449 91 A N 2.131 124.890 122.820 -0.102 0.000 2.353 91 A HA 0.667 4.989 4.320 0.003 0.000 0.299 91 A C -0.850 176.630 177.584 -0.174 0.000 1.089 91 A CA -0.399 51.564 52.037 -0.123 0.000 0.736 91 A CB 1.401 20.328 19.000 -0.123 0.000 1.195 91 A HN 0.806 nan 8.150 nan 0.000 0.447 92 S N 0.625 116.211 115.700 -0.190 0.000 2.819 92 S HA 0.558 5.030 4.470 0.003 0.000 0.299 92 S C -0.082 174.347 174.600 -0.284 0.000 1.192 92 S CA -0.633 57.401 58.200 -0.278 0.000 0.847 92 S CB 0.200 63.342 63.200 -0.097 0.000 1.224 92 S HN 0.694 nan 8.310 nan 0.000 0.537 93 W N 0.129 121.364 121.300 -0.110 0.000 2.699 93 W HA 0.179 4.840 4.660 0.002 0.000 0.249 93 W C 1.601 177.895 176.519 -0.375 0.000 1.280 93 W CA 0.499 57.698 57.345 -0.243 0.000 1.345 93 W CB -0.212 29.063 29.460 -0.310 0.000 1.128 93 W HN 0.785 nan 8.180 nan 0.000 0.642 94 H N -1.643 117.499 119.070 0.120 0.000 2.740 94 H HA 0.178 4.736 4.556 0.003 0.000 0.265 94 H C 0.078 175.399 175.328 -0.011 0.000 0.978 94 H CA 0.296 56.366 56.048 0.037 0.000 1.198 94 H CB 0.718 30.494 29.762 0.022 0.000 1.467 94 H HN -0.002 nan 8.280 nan 0.000 0.511 95 E N 0.980 121.219 120.200 0.066 0.000 2.304 95 E HA 0.324 4.676 4.350 0.003 0.000 0.277 95 E C -1.901 174.698 176.600 -0.001 0.000 0.898 95 E CA -0.990 55.428 56.400 0.030 0.000 0.764 95 E CB 1.773 31.496 29.700 0.037 0.000 1.216 95 E HN 0.010 nan 8.360 nan 0.000 0.419 96 L N 3.368 124.609 121.223 0.029 0.000 2.342 96 L HA 0.531 4.873 4.340 0.003 0.000 0.276 96 L C -1.577 175.459 176.870 0.277 0.000 0.997 96 L CA -0.125 54.769 54.840 0.091 0.000 0.838 96 L CB 1.744 43.831 42.059 0.046 0.000 1.224 96 L HN 0.454 nan 8.230 nan 0.000 0.416 97 S N 6.332 122.100 115.700 0.112 0.000 2.552 97 S HA 0.752 5.224 4.470 0.003 0.000 0.314 97 S C -0.496 174.023 174.600 -0.135 0.000 1.099 97 S CA -0.556 57.665 58.200 0.034 0.000 1.070 97 S CB 1.045 64.236 63.200 -0.015 0.000 0.998 97 S HN 0.606 nan 8.310 nan 0.000 0.474 98 I N 0.256 120.670 120.570 -0.259 0.000 2.892 98 I HA 0.877 5.049 4.170 0.003 0.000 0.306 98 I C -0.498 175.438 176.117 -0.302 0.000 1.078 98 I CA -0.917 60.180 61.300 -0.338 0.000 1.032 98 I CB 2.413 40.179 38.000 -0.391 0.000 1.229 98 I HN 0.561 nan 8.210 nan 0.000 0.435 99 S N 2.727 118.291 115.700 -0.226 0.000 2.513 99 S HA 0.753 5.225 4.470 0.003 0.000 0.299 99 S C -0.691 173.821 174.600 -0.146 0.000 1.087 99 S CA -0.691 57.398 58.200 -0.185 0.000 1.012 99 S CB 1.796 64.918 63.200 -0.131 0.000 1.044 99 S HN 0.544 nan 8.310 nan 0.000 0.485 100 V N 2.767 122.586 119.914 -0.160 0.000 2.370 100 V HA 0.492 4.614 4.120 0.003 0.000 0.279 100 V C 0.173 176.217 176.094 -0.084 0.000 1.029 100 V CA -0.512 61.722 62.300 -0.110 0.000 0.870 100 V CB 1.050 32.792 31.823 -0.136 0.000 0.984 100 V HN 1.002 nan 8.190 nan 0.000 0.451 101 S N 2.562 118.231 115.700 -0.052 0.000 2.646 101 S HA 0.407 4.879 4.470 0.003 0.000 0.276 101 S C 0.297 174.878 174.600 -0.031 0.000 1.222 101 S CA -0.395 57.781 58.200 -0.041 0.000 1.014 101 S CB 0.822 64.005 63.200 -0.029 0.000 0.991 101 S HN 1.075 nan 8.310 nan 0.000 0.533 102 D N 0.369 120.752 120.400 -0.028 0.000 2.697 102 D HA -0.162 4.480 4.640 0.003 0.000 0.238 102 D C -0.011 176.276 176.300 -0.021 0.000 1.152 102 D CA 0.616 54.604 54.000 -0.020 0.000 0.666 102 D CB -1.318 39.474 40.800 -0.014 0.000 1.037 102 D HN 0.467 nan 8.370 nan 0.000 0.423 103 V N -0.672 119.224 119.914 -0.029 0.000 2.963 103 V HA 0.628 4.750 4.120 0.003 0.000 0.306 103 V C 0.635 176.720 176.094 -0.015 0.000 1.077 103 V CA 0.364 62.648 62.300 -0.028 0.000 1.124 103 V CB 1.682 33.477 31.823 -0.047 0.000 0.987 103 V HN 0.575 nan 8.190 nan 0.000 0.487 104 S N 3.952 119.648 115.700 -0.006 0.000 2.648 104 S HA 0.567 5.039 4.470 0.003 0.000 0.305 104 S C 0.646 175.248 174.600 0.004 0.000 1.094 104 S CA -0.690 57.510 58.200 -0.000 0.000 0.983 104 S CB 1.553 64.755 63.200 0.003 0.000 1.101 104 S HN 0.806 nan 8.310 nan 0.000 0.514 105 L N 1.676 122.902 121.223 0.006 0.000 2.089 105 L HA -0.135 4.207 4.340 0.003 0.000 0.213 105 L C 2.743 179.621 176.870 0.013 0.000 1.079 105 L CA 1.781 56.627 54.840 0.011 0.000 0.758 105 L CB -0.686 41.380 42.059 0.013 0.000 0.891 105 L HN 0.965 nan 8.230 nan 0.000 0.433 106 S N -2.115 113.592 115.700 0.012 0.000 2.607 106 S HA -0.071 4.401 4.470 0.003 0.000 0.224 106 S C 1.148 175.758 174.600 0.016 0.000 0.969 106 S CA 0.441 58.648 58.200 0.012 0.000 0.927 106 S CB -0.273 62.932 63.200 0.009 0.000 0.772 106 S HN 0.357 nan 8.310 nan 0.000 0.533 107 D N 1.614 122.031 120.400 0.029 0.000 2.349 107 D HA 0.063 4.705 4.640 0.003 0.000 0.215 107 D C 0.548 176.900 176.300 0.087 0.000 1.016 107 D CA 0.224 54.268 54.000 0.074 0.000 0.870 107 D CB -0.058 40.778 40.800 0.061 0.000 0.917 107 D HN 0.754 nan 8.370 nan 0.000 0.524 108 E N 0.568 120.776 120.200 0.014 0.000 2.366 108 E HA 0.353 4.705 4.350 0.003 0.000 0.266 108 E C 0.302 176.826 176.600 -0.126 0.000 1.015 108 E CA -0.096 56.272 56.400 -0.054 0.000 0.906 108 E CB 0.378 30.069 29.700 -0.014 0.000 0.979 108 E HN 0.136 nan 8.360 nan 0.000 0.443 109 G N 3.081 111.669 108.800 -0.354 0.000 2.343 109 G HA2 -0.050 3.912 3.960 0.003 0.000 0.289 109 G HA3 -0.050 3.912 3.960 0.003 0.000 0.289 109 G C -1.384 173.270 174.900 -0.410 0.000 1.295 109 G CA -0.968 43.858 45.100 -0.456 0.000 0.869 109 G HN 0.552 nan 8.290 nan 0.000 0.522 110 Q N -0.154 119.593 119.800 -0.088 0.000 2.281 110 Q HA 0.544 4.886 4.340 0.003 0.000 0.267 110 Q C -1.228 174.791 176.000 0.032 0.000 1.053 110 Q CA 0.112 55.987 55.803 0.121 0.000 0.905 110 Q CB 0.140 28.992 28.738 0.190 0.000 1.195 110 Q HN 0.403 nan 8.270 nan 0.000 0.398 111 Y N 1.436 121.799 120.300 0.105 0.000 2.342 111 Y HA 0.370 4.922 4.550 0.003 0.000 0.334 111 Y C 0.456 176.564 175.900 0.347 0.000 1.067 111 Y CA -0.630 57.597 58.100 0.210 0.000 1.128 111 Y CB 1.937 40.494 38.460 0.161 0.000 1.200 111 Y HN 0.503 nan 8.280 nan 0.000 0.464 112 T N 2.112 116.907 114.554 0.401 0.000 2.797 112 T HA 0.355 4.707 4.350 0.003 0.000 0.279 112 T C -0.884 173.818 174.700 0.004 0.000 0.991 112 T CA -0.620 61.614 62.100 0.223 0.000 0.979 112 T CB 0.438 69.358 68.868 0.087 0.000 0.943 112 T HN 0.811 nan 8.240 nan 0.000 0.444 113 c N 4.916 123.281 118.600 -0.391 0.000 2.265 113 c HA 0.733 5.305 4.570 0.003 0.000 0.332 113 c C 0.349 174.167 174.090 -0.453 0.000 1.248 113 c CA -0.287 55.550 56.329 -0.820 0.000 1.727 113 c CB -0.963 40.838 42.510 -1.181 0.000 2.348 113 c HN 0.971 nan 8.230 nan 0.000 0.519 114 S N 4.945 120.391 115.700 -0.424 0.000 2.475 114 S HA 0.675 5.147 4.470 0.003 0.000 0.298 114 S C -0.777 173.491 174.600 -0.553 0.000 1.119 114 S CA -0.447 57.465 58.200 -0.480 0.000 1.085 114 S CB 1.441 64.290 63.200 -0.585 0.000 1.028 114 S HN 0.746 nan 8.310 nan 0.000 0.489 115 L N 3.456 124.375 121.223 -0.507 0.000 2.319 115 L HA 0.561 4.903 4.340 0.003 0.000 0.281 115 L C -1.332 175.315 176.870 -0.372 0.000 1.005 115 L CA -0.346 54.284 54.840 -0.350 0.000 0.828 115 L CB 0.376 42.323 42.059 -0.187 0.000 1.227 115 L HN 0.628 nan 8.230 nan 0.000 0.415 116 F N 4.039 123.978 119.950 -0.019 0.000 2.640 116 F HA 0.221 4.750 4.527 0.003 0.000 0.354 116 F C 1.187 176.993 175.800 0.011 0.000 1.213 116 F CA -0.301 57.710 58.000 0.018 0.000 1.314 116 F CB -0.204 38.834 39.000 0.064 0.000 1.679 116 F HN 0.572 nan 8.300 nan 0.000 0.622 117 T N -1.460 113.140 114.554 0.077 0.000 2.788 117 T HA 0.349 4.701 4.350 0.003 0.000 0.280 117 T C -0.007 174.740 174.700 0.078 0.000 0.984 117 T CA -0.935 61.201 62.100 0.059 0.000 0.972 117 T CB 1.593 70.474 68.868 0.023 0.000 1.039 117 T HN 0.384 nan 8.240 nan 0.000 0.530 118 M N 2.563 122.197 119.600 0.056 0.000 2.023 118 M HA 0.368 4.850 4.480 0.003 0.000 0.325 118 M C -2.366 173.954 176.300 0.034 0.000 0.963 118 M CA -1.904 53.428 55.300 0.054 0.000 0.928 118 M CB 0.972 33.599 32.600 0.046 0.000 1.429 118 M HN 0.631 nan 8.290 nan 0.000 0.404 119 P HA 0.193 nan 4.420 nan 0.000 0.277 119 P C -0.670 176.650 177.300 0.034 0.000 1.271 119 P CA -0.565 62.560 63.100 0.042 0.000 0.795 119 P CB 0.763 32.480 31.700 0.029 0.000 1.101 120 V N 0.445 120.382 119.914 0.040 0.000 2.763 120 V HA 0.032 4.154 4.120 0.003 0.000 0.306 120 V C 0.153 176.206 176.094 -0.068 0.000 1.059 120 V CA 0.345 62.623 62.300 -0.036 0.000 1.138 120 V CB -0.385 31.401 31.823 -0.062 0.000 0.940 120 V HN 0.480 nan 8.190 nan 0.000 0.489 121 K N 4.291 124.624 120.400 -0.111 0.000 2.259 121 K HA 0.654 4.976 4.320 0.003 0.000 0.252 121 K C -0.563 175.952 176.600 -0.141 0.000 0.936 121 K CA -0.476 55.760 56.287 -0.085 0.000 0.810 121 K CB 2.048 34.529 32.500 -0.032 0.000 1.143 121 K HN 0.859 nan 8.250 nan 0.000 0.427 122 T N -2.052 112.443 114.554 -0.098 0.000 2.893 122 T HA 0.508 4.861 4.350 0.003 0.000 0.293 122 T C -0.701 173.958 174.700 -0.069 0.000 1.027 122 T CA -0.836 61.195 62.100 -0.115 0.000 0.988 122 T CB 1.764 70.581 68.868 -0.086 0.000 1.043 122 T HN 0.319 nan 8.240 nan 0.000 0.461 123 S N 1.242 116.885 115.700 -0.095 0.000 2.557 123 S HA 0.556 5.028 4.470 0.003 0.000 0.291 123 S C -1.180 173.416 174.600 -0.008 0.000 1.116 123 S CA -0.926 57.253 58.200 -0.036 0.000 0.992 123 S CB 0.688 63.864 63.200 -0.040 0.000 1.028 123 S HN 0.677 nan 8.310 nan 0.000 0.484 124 K N 2.545 122.991 120.400 0.077 0.000 2.185 124 K HA 0.631 4.953 4.320 0.003 0.000 0.269 124 K C -0.644 176.096 176.600 0.234 0.000 0.987 124 K CA -0.618 55.768 56.287 0.166 0.000 0.865 124 K CB 1.634 34.226 32.500 0.153 0.000 1.090 124 K HN 0.562 nan 8.250 nan 0.000 0.450 125 A N 3.728 126.761 122.820 0.355 0.000 2.267 125 A HA 0.290 4.612 4.320 0.003 0.000 0.315 125 A C -1.164 176.616 177.584 0.326 0.000 1.297 125 A CA -0.688 51.547 52.037 0.329 0.000 0.865 125 A CB 0.207 19.432 19.000 0.374 0.000 1.165 125 A HN 0.684 nan 8.150 nan 0.000 0.513 126 Y N 2.331 122.730 120.300 0.165 0.000 2.359 126 Y HA 0.398 4.950 4.550 0.003 0.000 0.330 126 Y C -0.165 175.797 175.900 0.104 0.000 1.143 126 Y CA -0.024 58.167 58.100 0.152 0.000 1.318 126 Y CB 1.026 39.546 38.460 0.101 0.000 1.234 126 Y HN 0.603 nan 8.280 nan 0.000 0.522 127 L N 7.069 128.092 121.223 -0.332 0.000 2.318 127 L HA 0.355 4.697 4.340 0.003 0.000 0.277 127 L C -0.382 176.366 176.870 -0.204 0.000 1.008 127 L CA -0.207 54.504 54.840 -0.215 0.000 0.846 127 L CB 0.979 42.874 42.059 -0.273 0.000 1.220 127 L HN 0.686 nan 8.230 nan 0.000 0.423 128 T N 3.979 118.557 114.554 0.039 0.000 2.806 128 T HA 0.635 4.987 4.350 0.003 0.000 0.290 128 T C -0.622 174.100 174.700 0.038 0.000 0.966 128 T CA -0.431 61.738 62.100 0.116 0.000 1.060 128 T CB 0.853 69.874 68.868 0.255 0.000 0.927 128 T HN 0.345 nan 8.240 nan 0.000 0.485 129 V N 6.617 126.551 119.914 0.034 0.000 2.350 129 V HA 0.455 4.577 4.120 0.003 0.000 0.285 129 V C -0.427 175.682 176.094 0.024 0.000 1.014 129 V CA -0.870 61.437 62.300 0.012 0.000 0.831 129 V CB 0.966 32.788 31.823 -0.003 0.000 1.000 129 V HN 0.757 nan 8.190 nan 0.000 0.433 130 L N 0.000 121.233 121.223 0.017 0.000 2.949 130 L HA 0.000 4.342 4.340 0.003 0.000 0.249 130 L CA 0.000 54.850 54.840 0.017 0.000 0.813 130 L CB 0.000 42.068 42.059 0.015 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502