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 2ftb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFNGTWQVYS QENYEAFLRA VGLPEDIINV AKDINPIIEI QQNGDNFVVT DATA SEQUENCE SKTPNQSVTN SFTIGKEAEI TSMGGKKIKC TVVLEGGKLV SKTDQFSHIQ DATA SEQUENCE EVKGNEMVET LTVGGATLIR RSKRV 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.344 177.300 0.073 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 2 F N 0.947 121.046 119.950 0.249 0.000 2.743 2 F HA 0.169 4.697 4.527 0.001 0.000 0.297 2 F C 1.055 177.136 175.800 0.467 0.000 1.131 2 F CA -0.078 58.128 58.000 0.344 0.000 1.426 2 F CB -0.080 39.130 39.000 0.350 0.000 1.116 2 F HN -0.098 nan 8.300 nan 0.000 0.583 3 N N 1.534 120.485 118.700 0.418 0.000 2.357 3 N HA 0.285 5.026 4.740 0.001 0.000 0.257 3 N C 0.460 176.103 175.510 0.222 0.000 1.250 3 N CA 1.477 54.688 53.050 0.268 0.000 0.862 3 N CB 0.536 39.092 38.487 0.115 0.000 1.066 3 N HN 0.422 nan 8.380 nan 0.000 0.468 4 G N 0.907 109.796 108.800 0.148 0.000 2.359 4 G HA2 -0.070 3.891 3.960 0.001 0.000 0.303 4 G HA3 -0.070 3.891 3.960 0.001 0.000 0.303 4 G C -1.328 173.469 174.900 -0.171 0.000 1.293 4 G CA -0.877 44.146 45.100 -0.128 0.000 0.964 4 G HN 0.374 nan 8.290 nan 0.000 0.531 5 T N 0.799 115.158 114.554 -0.324 0.000 2.749 5 T HA 0.558 4.909 4.350 0.001 0.000 0.287 5 T C -1.026 173.481 174.700 -0.322 0.000 0.970 5 T CA 0.238 62.232 62.100 -0.178 0.000 0.980 5 T CB 0.654 69.464 68.868 -0.096 0.000 0.924 5 T HN 0.450 nan 8.240 nan 0.000 0.456 6 W N 2.429 123.767 121.300 0.063 0.000 2.471 6 W HA 0.526 5.186 4.660 0.001 0.000 0.318 6 W C 0.051 176.608 176.519 0.065 0.000 1.034 6 W CA -0.919 56.468 57.345 0.070 0.000 1.224 6 W CB 1.198 30.711 29.460 0.088 0.000 1.335 6 W HN 0.396 nan 8.180 nan 0.000 0.452 7 Q N 2.634 122.589 119.800 0.259 0.000 2.340 7 Q HA 0.440 4.780 4.340 0.001 0.000 0.259 7 Q C -0.828 175.307 176.000 0.224 0.000 0.964 7 Q CA -0.440 55.476 55.803 0.189 0.000 0.900 7 Q CB 1.192 30.004 28.738 0.122 0.000 1.228 7 Q HN 0.390 nan 8.270 nan 0.000 0.449 8 V N 6.772 126.776 119.914 0.150 0.000 2.540 8 V HA -0.040 4.080 4.120 0.001 0.000 0.297 8 V C 0.291 176.451 176.094 0.110 0.000 1.024 8 V CA 0.742 63.085 62.300 0.072 0.000 1.105 8 V CB -0.406 31.398 31.823 -0.031 0.000 0.938 8 V HN 0.957 nan 8.190 nan 0.000 0.482 9 Y N 2.250 122.557 120.300 0.011 0.000 2.423 9 Y HA 0.559 5.109 4.550 0.001 0.000 0.257 9 Y C 0.731 176.625 175.900 -0.010 0.000 1.087 9 Y CA -0.037 58.067 58.100 0.008 0.000 1.258 9 Y CB 0.595 39.068 38.460 0.021 0.000 1.237 9 Y HN 0.481 nan 8.280 nan 0.000 0.517 10 S N 1.270 116.609 115.700 -0.602 0.000 2.619 10 S HA 0.456 4.927 4.470 0.001 0.000 0.280 10 S C -1.643 172.736 174.600 -0.368 0.000 1.150 10 S CA -0.535 57.397 58.200 -0.448 0.000 0.978 10 S CB 1.263 64.112 63.200 -0.584 0.000 1.041 10 S HN 0.362 nan 8.310 nan 0.000 0.485 11 Q N 3.190 122.836 119.800 -0.256 0.000 2.490 11 Q HA 0.323 4.663 4.340 0.001 0.000 0.255 11 Q C -1.279 174.631 176.000 -0.150 0.000 0.997 11 Q CA -0.431 55.189 55.803 -0.305 0.000 0.709 11 Q CB 1.899 30.329 28.738 -0.513 0.000 1.255 11 Q HN 0.620 nan 8.270 nan 0.000 0.486 12 E N 1.498 121.618 120.200 -0.133 0.000 2.197 12 E HA 0.148 4.499 4.350 0.001 0.000 0.281 12 E C -0.065 176.533 176.600 -0.004 0.000 0.995 12 E CA -0.456 55.913 56.400 -0.051 0.000 0.808 12 E CB 0.653 30.316 29.700 -0.060 0.000 1.093 12 E HN 0.476 nan 8.360 nan 0.000 0.394 13 N N 1.698 120.427 118.700 0.048 0.000 2.741 13 N HA -0.268 4.472 4.740 0.001 0.000 0.250 13 N C -0.174 175.436 175.510 0.167 0.000 1.115 13 N CA 0.371 53.470 53.050 0.083 0.000 0.724 13 N CB -1.138 37.383 38.487 0.058 0.000 1.090 13 N HN 0.607 nan 8.380 nan 0.000 0.558 14 Y N 0.636 120.943 120.300 0.011 0.000 2.200 14 Y HA -0.010 4.541 4.550 0.001 0.000 0.290 14 Y C 1.878 177.839 175.900 0.102 0.000 1.137 14 Y CA 2.187 60.311 58.100 0.040 0.000 1.163 14 Y CB -0.238 38.222 38.460 0.000 0.000 0.988 14 Y HN 0.389 nan 8.280 nan 0.000 0.518 15 E N -0.229 120.013 120.200 0.070 0.000 2.049 15 E HA -0.260 4.091 4.350 0.001 0.000 0.198 15 E C 2.399 178.997 176.600 -0.005 0.000 1.007 15 E CA 1.386 57.764 56.400 -0.036 0.000 0.809 15 E CB -0.394 29.301 29.700 -0.009 0.000 0.749 15 E HN 0.472 nan 8.360 nan 0.000 0.450 16 A N 0.973 123.825 122.820 0.053 0.000 1.908 16 A HA -0.218 4.103 4.320 0.001 0.000 0.218 16 A C 2.019 179.646 177.584 0.073 0.000 1.181 16 A CA 1.375 53.443 52.037 0.052 0.000 0.627 16 A CB -0.805 18.235 19.000 0.067 0.000 0.818 16 A HN 0.349 nan 8.150 nan 0.000 0.445 17 F N 0.480 120.430 119.950 0.000 0.000 2.102 17 F HA -0.142 4.386 4.527 0.002 0.000 0.298 17 F C 1.915 177.693 175.800 -0.036 0.000 1.105 17 F CA 1.833 59.839 58.000 0.011 0.000 1.239 17 F CB -0.261 38.790 39.000 0.086 0.000 0.991 17 F HN 0.142 nan 8.300 nan 0.000 0.474 18 L N -0.053 121.153 121.223 -0.029 0.000 2.083 18 L HA -0.197 4.143 4.340 0.001 0.000 0.209 18 L C 2.649 179.402 176.870 -0.194 0.000 1.083 18 L CA 1.569 56.304 54.840 -0.176 0.000 0.752 18 L CB -0.649 41.262 42.059 -0.246 0.000 0.899 18 L HN 0.125 nan 8.230 nan 0.000 0.433 19 R N 0.444 120.859 120.500 -0.143 0.000 2.075 19 R HA -0.147 4.194 4.340 0.001 0.000 0.232 19 R C 2.302 178.519 176.300 -0.139 0.000 1.126 19 R CA 1.429 57.459 56.100 -0.116 0.000 0.963 19 R CB -0.263 29.992 30.300 -0.075 0.000 0.858 19 R HN 0.300 nan 8.270 nan 0.000 0.435 20 A N 0.036 122.753 122.820 -0.173 0.000 2.067 20 A HA -0.050 4.271 4.320 0.001 0.000 0.219 20 A C 2.140 179.577 177.584 -0.245 0.000 1.158 20 A CA 1.259 53.185 52.037 -0.186 0.000 0.661 20 A CB -0.235 18.658 19.000 -0.178 0.000 0.801 20 A HN 0.245 nan 8.150 nan 0.000 0.452 21 V N -1.125 118.583 119.914 -0.343 0.000 2.548 21 V HA 0.156 4.277 4.120 0.001 0.000 0.249 21 V C 1.773 177.760 176.094 -0.179 0.000 1.055 21 V CA 1.595 63.708 62.300 -0.311 0.000 1.065 21 V CB -0.575 31.017 31.823 -0.384 0.000 0.681 21 V HN 1.126 nan 8.190 nan 0.000 0.462 22 G N -0.291 108.419 108.800 -0.150 0.000 2.155 22 G HA2 -0.130 3.831 3.960 0.001 0.000 0.135 22 G HA3 -0.130 3.831 3.960 0.001 0.000 0.135 22 G C -0.492 174.356 174.900 -0.087 0.000 1.023 22 G CA -0.476 44.563 45.100 -0.102 0.000 0.688 22 G HN 0.227 nan 8.290 nan 0.000 0.499 23 L N 1.983 123.148 121.223 -0.097 0.000 2.334 23 L HA 0.612 4.953 4.340 0.001 0.000 0.277 23 L C -1.193 175.635 176.870 -0.069 0.000 1.075 23 L CA -2.229 52.563 54.840 -0.080 0.000 0.804 23 L CB 0.623 42.628 42.059 -0.090 0.000 1.174 23 L HN 0.036 nan 8.230 nan 0.000 0.438 24 P HA 0.090 nan 4.420 nan 0.000 0.272 24 P C 0.168 177.440 177.300 -0.048 0.000 1.230 24 P CA -0.342 62.730 63.100 -0.045 0.000 0.788 24 P CB 0.934 32.613 31.700 -0.035 0.000 0.949 25 E N 0.691 120.866 120.200 -0.041 0.000 2.153 25 E HA -0.160 4.191 4.350 0.001 0.000 0.194 25 E C 1.246 177.825 176.600 -0.036 0.000 0.988 25 E CA 1.230 57.606 56.400 -0.040 0.000 0.811 25 E CB -0.171 29.509 29.700 -0.032 0.000 0.746 25 E HN 0.465 nan 8.360 nan 0.000 0.466 26 D N 0.485 120.867 120.400 -0.030 0.000 2.117 26 D HA -0.125 4.515 4.640 0.001 0.000 0.197 26 D C 1.863 178.147 176.300 -0.027 0.000 0.987 26 D CA 0.638 54.623 54.000 -0.024 0.000 0.829 26 D CB 0.088 40.877 40.800 -0.019 0.000 0.961 26 D HN 0.154 nan 8.370 nan 0.000 0.460 27 I N 0.894 121.444 120.570 -0.033 0.000 2.546 27 I HA -0.114 4.057 4.170 0.001 0.000 0.255 27 I C 2.461 178.546 176.117 -0.053 0.000 1.163 27 I CA 0.462 61.741 61.300 -0.036 0.000 1.457 27 I CB -0.844 37.135 38.000 -0.036 0.000 1.092 27 I HN 0.030 nan 8.210 nan 0.000 0.434 28 I N 0.766 121.295 120.570 -0.068 0.000 2.252 28 I HA -0.272 3.899 4.170 0.001 0.000 0.245 28 I C 2.371 178.439 176.117 -0.081 0.000 1.102 28 I CA 1.070 62.309 61.300 -0.101 0.000 1.385 28 I CB -0.389 37.549 38.000 -0.103 0.000 1.064 28 I HN 0.310 nan 8.210 nan 0.000 0.414 29 N N 0.534 119.205 118.700 -0.048 0.000 2.381 29 N HA -0.115 4.626 4.740 0.001 0.000 0.182 29 N C 1.734 177.235 175.510 -0.015 0.000 1.025 29 N CA 1.021 54.055 53.050 -0.028 0.000 0.888 29 N CB 0.393 38.869 38.487 -0.018 0.000 0.965 29 N HN 0.147 nan 8.380 nan 0.000 0.438 30 V N 0.804 120.708 119.914 -0.017 0.000 2.374 30 V HA 0.013 4.134 4.120 0.001 0.000 0.241 30 V C 2.351 178.450 176.094 0.007 0.000 1.034 30 V CA 1.508 63.807 62.300 -0.002 0.000 1.037 30 V CB -0.642 31.180 31.823 -0.002 0.000 0.682 30 V HN 0.248 nan 8.190 nan 0.000 0.463 31 A N 1.097 123.910 122.820 -0.012 0.000 2.067 31 A HA -0.176 4.145 4.320 0.001 0.000 0.219 31 A C 2.193 179.804 177.584 0.044 0.000 1.158 31 A CA 1.641 53.684 52.037 0.009 0.000 0.661 31 A CB -0.469 18.514 19.000 -0.028 0.000 0.801 31 A HN 0.716 nan 8.150 nan 0.000 0.452 32 K N -0.770 119.617 120.400 -0.021 0.000 2.211 32 K HA -0.121 4.199 4.320 0.001 0.000 0.203 32 K C 0.139 176.861 176.600 0.203 0.000 1.050 32 K CA 1.558 57.871 56.287 0.043 0.000 0.945 32 K CB -0.167 32.317 32.500 -0.027 0.000 0.732 32 K HN 0.192 nan 8.250 nan 0.000 0.451 33 D N 0.824 121.296 120.400 0.121 0.000 2.349 33 D HA 0.180 4.820 4.640 0.001 0.000 0.214 33 D C 0.075 176.435 176.300 0.100 0.000 1.063 33 D CA 0.134 54.196 54.000 0.102 0.000 0.847 33 D CB 0.263 41.101 40.800 0.063 0.000 0.933 33 D HN 0.249 nan 8.370 nan 0.000 0.513 34 I N 1.756 122.403 120.570 0.128 0.000 2.325 34 I HA 0.109 4.280 4.170 0.001 0.000 0.291 34 I C -0.086 176.088 176.117 0.096 0.000 1.019 34 I CA -0.463 60.899 61.300 0.103 0.000 1.302 34 I CB 0.702 38.760 38.000 0.097 0.000 1.401 34 I HN -0.347 nan 8.210 nan 0.000 0.485 35 N N 8.511 127.245 118.700 0.058 0.000 2.501 35 N HA 0.376 5.117 4.740 0.001 0.000 0.245 35 N C -2.484 173.049 175.510 0.038 0.000 0.974 35 N CA -1.517 51.548 53.050 0.026 0.000 0.941 35 N CB 1.108 39.614 38.487 0.030 0.000 1.122 35 N HN 0.246 nan 8.380 nan 0.000 0.507 36 P HA 0.264 nan 4.420 nan 0.000 0.274 36 P C 0.044 177.383 177.300 0.066 0.000 1.237 36 P CA -0.248 62.881 63.100 0.048 0.000 0.793 36 P CB 1.086 32.810 31.700 0.041 0.000 0.977 37 I N 1.707 122.323 120.570 0.077 0.000 2.385 37 I HA 0.305 4.476 4.170 0.001 0.000 0.294 37 I C 0.210 176.400 176.117 0.122 0.000 0.988 37 I CA -0.378 60.983 61.300 0.101 0.000 1.265 37 I CB 0.567 38.616 38.000 0.081 0.000 1.388 37 I HN 0.084 nan 8.210 nan 0.000 0.480 38 I N 5.900 126.579 120.570 0.182 0.000 2.382 38 I HA 0.283 4.454 4.170 0.001 0.000 0.285 38 I C -0.126 176.162 176.117 0.285 0.000 1.007 38 I CA -0.494 60.932 61.300 0.210 0.000 1.142 38 I CB 1.132 39.253 38.000 0.203 0.000 1.289 38 I HN 0.492 nan 8.210 nan 0.000 0.453 39 E N 7.160 127.485 120.200 0.209 0.000 2.156 39 E HA 0.541 4.892 4.350 0.001 0.000 0.279 39 E C -0.912 175.820 176.600 0.220 0.000 0.965 39 E CA -0.557 55.964 56.400 0.201 0.000 0.789 39 E CB 2.224 31.993 29.700 0.114 0.000 1.098 39 E HN 0.501 nan 8.360 nan 0.000 0.397 40 I N 3.294 124.037 120.570 0.288 0.000 2.436 40 I HA 0.177 4.348 4.170 0.001 0.000 0.289 40 I C -0.514 175.715 176.117 0.186 0.000 1.010 40 I CA -0.810 60.654 61.300 0.273 0.000 1.098 40 I CB 1.728 39.977 38.000 0.415 0.000 1.266 40 I HN 0.194 nan 8.210 nan 0.000 0.434 41 Q N 5.531 125.388 119.800 0.094 0.000 2.325 41 Q HA 0.416 4.756 4.340 0.001 0.000 0.262 41 Q C -0.805 175.136 176.000 -0.099 0.000 0.968 41 Q CA -0.379 55.430 55.803 0.011 0.000 0.877 41 Q CB 1.968 30.697 28.738 -0.016 0.000 1.253 41 Q HN 0.447 nan 8.270 nan 0.000 0.448 42 Q N 2.301 122.007 119.800 -0.157 0.000 2.331 42 Q HA 0.313 4.654 4.340 0.001 0.000 0.267 42 Q C -0.582 175.238 176.000 -0.301 0.000 1.006 42 Q CA -0.252 55.285 55.803 -0.443 0.000 0.818 42 Q CB 0.995 29.445 28.738 -0.480 0.000 1.276 42 Q HN 0.642 nan 8.270 nan 0.000 0.450 43 N N 2.791 121.289 118.700 -0.337 0.000 2.518 43 N HA 0.242 4.983 4.740 0.001 0.000 0.230 43 N C 0.661 176.062 175.510 -0.182 0.000 1.022 43 N CA 1.537 54.470 53.050 -0.195 0.000 1.172 43 N CB 0.001 38.398 38.487 -0.150 0.000 1.498 43 N HN 0.607 nan 8.380 nan 0.000 0.602 44 G N -0.433 108.259 108.800 -0.179 0.000 2.727 44 G HA2 0.119 4.080 3.960 0.001 0.000 0.212 44 G HA3 0.119 4.080 3.960 0.001 0.000 0.212 44 G C 0.025 174.854 174.900 -0.120 0.000 2.076 44 G CA 0.073 45.106 45.100 -0.112 0.000 0.744 44 G HN 0.314 nan 8.290 nan 0.000 0.775 45 D N 1.461 121.844 120.400 -0.029 0.000 2.319 45 D HA 0.108 4.749 4.640 0.001 0.000 0.230 45 D C -0.099 176.255 176.300 0.090 0.000 1.094 45 D CA 0.105 54.160 54.000 0.091 0.000 0.856 45 D CB 0.074 40.947 40.800 0.122 0.000 0.915 45 D HN 0.084 nan 8.370 nan 0.000 0.517 46 N N 0.741 119.359 118.700 -0.137 0.000 2.419 46 N HA 0.275 5.016 4.740 0.001 0.000 0.277 46 N C -0.735 174.525 175.510 -0.416 0.000 1.006 46 N CA -0.186 52.773 53.050 -0.152 0.000 0.923 46 N CB 1.289 39.704 38.487 -0.120 0.000 1.140 46 N HN -0.131 nan 8.380 nan 0.000 0.488 47 F N 0.433 120.105 119.950 -0.462 0.000 2.540 47 F HA 0.420 4.948 4.527 0.001 0.000 0.317 47 F C -0.016 175.468 175.800 -0.526 0.000 1.104 47 F CA -0.857 56.780 58.000 -0.604 0.000 0.913 47 F CB 1.825 40.103 39.000 -1.204 0.000 1.170 47 F HN 0.004 nan 8.300 nan 0.000 0.450 48 V N 3.991 123.830 119.914 -0.126 0.000 2.487 48 V HA 0.606 4.726 4.120 0.001 0.000 0.298 48 V C -0.902 175.208 176.094 0.027 0.000 1.028 48 V CA -0.791 61.474 62.300 -0.058 0.000 0.860 48 V CB 1.860 33.665 31.823 -0.030 0.000 0.991 48 V HN 0.496 nan 8.190 nan 0.000 0.427 49 V N 3.744 123.696 119.914 0.062 0.000 2.443 49 V HA 0.508 4.629 4.120 0.001 0.000 0.293 49 V C -0.028 176.133 176.094 0.111 0.000 1.021 49 V CA -0.301 62.072 62.300 0.121 0.000 0.848 49 V CB 2.127 34.052 31.823 0.170 0.000 0.998 49 V HN 0.913 nan 8.190 nan 0.000 0.424 50 T N 3.245 117.864 114.554 0.108 0.000 2.770 50 T HA 0.419 4.770 4.350 0.001 0.000 0.283 50 T C -0.030 174.728 174.700 0.096 0.000 0.988 50 T CA -0.380 61.774 62.100 0.090 0.000 0.957 50 T CB 1.332 70.243 68.868 0.073 0.000 0.930 50 T HN 0.577 nan 8.240 nan 0.000 0.443 51 S N 3.841 119.591 115.700 0.083 0.000 2.429 51 S HA 0.436 4.907 4.470 0.001 0.000 0.302 51 S C -0.182 174.457 174.600 0.065 0.000 1.115 51 S CA -0.921 57.326 58.200 0.077 0.000 1.095 51 S CB 0.757 63.998 63.200 0.068 0.000 0.987 51 S HN 0.479 nan 8.310 nan 0.000 0.474 52 K N 2.324 122.763 120.400 0.065 0.000 2.345 52 K HA 0.579 4.900 4.320 0.001 0.000 0.255 52 K C -0.210 176.421 176.600 0.052 0.000 0.934 52 K CA -0.616 55.704 56.287 0.055 0.000 0.801 52 K CB 1.925 34.457 32.500 0.052 0.000 1.137 52 K HN 0.732 nan 8.250 nan 0.000 0.424 53 T N -1.297 113.285 114.554 0.046 0.000 2.888 53 T HA 0.378 4.728 4.350 0.001 0.000 0.288 53 T C -2.107 172.616 174.700 0.037 0.000 1.063 53 T CA -1.882 60.245 62.100 0.045 0.000 1.010 53 T CB 1.534 70.431 68.868 0.049 0.000 1.214 53 T HN 0.121 nan 8.240 nan 0.000 0.533 54 P HA -0.003 nan 4.420 nan 0.000 0.218 54 P C 1.075 178.391 177.300 0.026 0.000 1.148 54 P CA 0.971 64.088 63.100 0.028 0.000 0.822 54 P CB 0.027 31.743 31.700 0.027 0.000 0.784 55 N N -1.564 117.152 118.700 0.027 0.000 2.392 55 N HA 0.035 4.776 4.740 0.001 0.000 0.177 55 N C 0.669 176.194 175.510 0.024 0.000 1.066 55 N CA 0.461 53.526 53.050 0.024 0.000 0.895 55 N CB 0.499 38.999 38.487 0.023 0.000 0.988 55 N HN 0.314 nan 8.380 nan 0.000 0.457 56 Q N -0.020 119.798 119.800 0.029 0.000 2.416 56 Q HA 0.353 4.694 4.340 0.001 0.000 0.281 56 Q C -1.581 174.439 176.000 0.033 0.000 1.067 56 Q CA -0.344 55.477 55.803 0.030 0.000 0.809 56 Q CB 3.005 31.763 28.738 0.032 0.000 1.418 56 Q HN -0.118 nan 8.270 nan 0.000 0.411 57 S N 1.386 117.105 115.700 0.032 0.000 2.736 57 S HA 0.572 5.042 4.470 0.001 0.000 0.285 57 S C -1.572 173.049 174.600 0.036 0.000 1.163 57 S CA -0.400 57.822 58.200 0.036 0.000 1.025 57 S CB 1.060 64.279 63.200 0.033 0.000 1.030 57 S HN 0.300 nan 8.310 nan 0.000 0.486 58 V N 4.634 124.573 119.914 0.042 0.000 2.483 58 V HA 0.553 4.674 4.120 0.001 0.000 0.297 58 V C -0.174 175.952 176.094 0.053 0.000 1.027 58 V CA -0.550 61.775 62.300 0.043 0.000 0.855 58 V CB 1.980 33.826 31.823 0.039 0.000 0.995 58 V HN 0.857 nan 8.190 nan 0.000 0.424 59 T N 4.851 119.436 114.554 0.052 0.000 2.779 59 T HA 0.486 4.837 4.350 0.001 0.000 0.280 59 T C -0.372 174.371 174.700 0.071 0.000 0.987 59 T CA -0.556 61.580 62.100 0.060 0.000 0.966 59 T CB 0.713 69.610 68.868 0.048 0.000 0.933 59 T HN 0.582 nan 8.240 nan 0.000 0.442 60 N N 1.508 120.266 118.700 0.098 0.000 2.314 60 N HA 0.574 5.315 4.740 0.001 0.000 0.304 60 N C -0.997 174.595 175.510 0.136 0.000 1.073 60 N CA -0.568 52.564 53.050 0.136 0.000 0.822 60 N CB 2.207 40.804 38.487 0.184 0.000 1.280 60 N HN 0.407 nan 8.380 nan 0.000 0.489 61 S N 0.973 116.757 115.700 0.139 0.000 2.526 61 S HA 0.812 5.282 4.470 0.001 0.000 0.293 61 S C -1.051 173.655 174.600 0.176 0.000 1.092 61 S CA -0.680 57.552 58.200 0.053 0.000 0.980 61 S CB 0.820 64.036 63.200 0.026 0.000 1.048 61 S HN 0.499 nan 8.310 nan 0.000 0.483 62 F N -1.181 118.819 119.950 0.082 0.000 2.693 62 F HA 0.739 5.267 4.527 0.001 0.000 0.309 62 F C -0.930 174.938 175.800 0.114 0.000 1.129 62 F CA -0.843 57.196 58.000 0.065 0.000 0.948 62 F CB 1.054 40.063 39.000 0.014 0.000 1.315 62 F HN 0.311 nan 8.300 nan 0.000 0.447 63 T N 2.849 117.592 114.554 0.316 0.000 2.792 63 T HA 0.514 4.865 4.350 0.001 0.000 0.280 63 T C -0.069 174.806 174.700 0.291 0.000 0.990 63 T CA -0.506 61.742 62.100 0.246 0.000 0.960 63 T CB 1.304 70.249 68.868 0.128 0.000 0.939 63 T HN 0.632 nan 8.240 nan 0.000 0.439 64 I N 2.830 123.584 120.570 0.308 0.000 2.906 64 I HA 0.114 4.285 4.170 0.001 0.000 0.301 64 I C 1.550 177.733 176.117 0.110 0.000 1.221 64 I CA 1.282 62.700 61.300 0.196 0.000 1.435 64 I CB 0.029 38.145 38.000 0.193 0.000 1.345 64 I HN 1.068 nan 8.210 nan 0.000 0.558 65 G N 4.712 113.547 108.800 0.057 0.000 2.199 65 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 65 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 65 G C 0.178 175.097 174.900 0.033 0.000 0.982 65 G CA -0.246 44.873 45.100 0.032 0.000 0.632 65 G HN 0.579 nan 8.290 nan 0.000 0.529 66 K N 0.715 121.148 120.400 0.054 0.000 2.244 66 K HA 0.472 4.793 4.320 0.001 0.000 0.260 66 K C -0.055 176.573 176.600 0.048 0.000 0.951 66 K CA -0.733 55.584 56.287 0.051 0.000 0.826 66 K CB 2.184 34.724 32.500 0.065 0.000 1.108 66 K HN 0.290 nan 8.250 nan 0.000 0.433 67 E N 1.551 121.770 120.200 0.031 0.000 2.414 67 E HA 0.150 4.501 4.350 0.001 0.000 0.263 67 E C -1.109 175.519 176.600 0.048 0.000 1.000 67 E CA -0.138 56.277 56.400 0.026 0.000 0.914 67 E CB 0.649 30.359 29.700 0.018 0.000 0.948 67 E HN 0.617 nan 8.360 nan 0.000 0.444 68 A N 4.248 127.097 122.820 0.049 0.000 2.475 68 A HA 0.326 4.647 4.320 0.001 0.000 0.301 68 A C -0.967 176.655 177.584 0.063 0.000 1.059 68 A CA -0.686 51.398 52.037 0.078 0.000 0.710 68 A CB 1.550 20.631 19.000 0.136 0.000 1.288 68 A HN 0.735 nan 8.150 nan 0.000 0.408 69 E N 1.192 121.432 120.200 0.066 0.000 2.167 69 E HA 0.507 4.858 4.350 0.001 0.000 0.284 69 E C -1.361 175.278 176.600 0.065 0.000 1.016 69 E CA -0.267 56.167 56.400 0.057 0.000 0.817 69 E CB 0.588 30.315 29.700 0.046 0.000 1.080 69 E HN 0.464 nan 8.360 nan 0.000 0.397 70 I N 2.878 123.482 120.570 0.056 0.000 2.603 70 I HA 0.189 4.360 4.170 0.001 0.000 0.300 70 I C -0.308 175.821 176.117 0.020 0.000 1.017 70 I CA -0.371 60.959 61.300 0.051 0.000 1.098 70 I CB 2.409 40.436 38.000 0.044 0.000 1.279 70 I HN 0.399 nan 8.210 nan 0.000 0.437 71 T N 4.301 118.865 114.554 0.017 0.000 2.733 71 T HA 0.387 4.738 4.350 0.001 0.000 0.294 71 T C 0.182 174.860 174.700 -0.037 0.000 0.956 71 T CA -0.603 61.494 62.100 -0.005 0.000 0.987 71 T CB 0.492 69.366 68.868 0.011 0.000 0.920 71 T HN 0.686 nan 8.240 nan 0.000 0.470 72 S N 4.018 119.669 115.700 -0.082 0.000 2.681 72 S HA 0.556 5.027 4.470 0.001 0.000 0.270 72 S C 0.421 174.968 174.600 -0.088 0.000 1.209 72 S CA -1.056 57.055 58.200 -0.148 0.000 0.988 72 S CB 0.362 63.407 63.200 -0.258 0.000 1.006 72 S HN 0.626 nan 8.310 nan 0.000 0.558 73 M N 1.360 120.908 119.600 -0.086 0.000 2.252 73 M HA 0.326 4.807 4.480 0.001 0.000 0.348 73 M C 1.429 177.700 176.300 -0.048 0.000 1.334 73 M CA 1.411 56.699 55.300 -0.020 0.000 1.071 73 M CB 0.041 32.680 32.600 0.066 0.000 1.763 73 M HN 1.234 nan 8.290 nan 0.000 0.452 74 G N 1.713 110.494 108.800 -0.030 0.000 2.176 74 G HA2 -0.184 3.777 3.960 0.001 0.000 0.232 74 G HA3 -0.184 3.777 3.960 0.001 0.000 0.232 74 G C 0.740 175.618 174.900 -0.036 0.000 0.986 74 G CA 0.102 45.176 45.100 -0.044 0.000 0.643 74 G HN 1.445 nan 8.290 nan 0.000 0.522 75 G N -0.428 108.353 108.800 -0.031 0.000 2.179 75 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 75 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 75 G C 0.333 175.219 174.900 -0.024 0.000 0.977 75 G CA 1.514 46.602 45.100 -0.021 0.000 0.641 75 G HN 1.325 nan 8.290 nan 0.000 0.533 76 K N 0.773 121.151 120.400 -0.037 0.000 2.326 76 K HA 0.459 4.780 4.320 0.001 0.000 0.275 76 K C 0.301 176.884 176.600 -0.028 0.000 1.018 76 K CA -0.298 55.971 56.287 -0.031 0.000 0.962 76 K CB 0.293 32.770 32.500 -0.038 0.000 0.953 76 K HN 0.137 nan 8.250 nan 0.000 0.475 77 K N 4.944 125.338 120.400 -0.010 0.000 2.227 77 K HA 0.235 4.556 4.320 0.001 0.000 0.280 77 K C -0.281 176.328 176.600 0.014 0.000 1.041 77 K CA -0.602 55.686 56.287 0.002 0.000 0.905 77 K CB 0.621 33.127 32.500 0.011 0.000 1.068 77 K HN 0.478 nan 8.250 nan 0.000 0.470 78 I N -0.001 120.584 120.570 0.025 0.000 2.730 78 I HA 0.453 4.624 4.170 0.001 0.000 0.298 78 I C -1.170 174.994 176.117 0.078 0.000 1.089 78 I CA -0.972 60.366 61.300 0.063 0.000 1.041 78 I CB 1.872 39.941 38.000 0.115 0.000 1.235 78 I HN 0.460 nan 8.210 nan 0.000 0.423 79 K N 4.664 125.108 120.400 0.073 0.000 2.234 79 K HA 0.645 4.965 4.320 0.001 0.000 0.282 79 K C -0.468 176.171 176.600 0.064 0.000 1.039 79 K CA -0.271 56.050 56.287 0.058 0.000 0.928 79 K CB 1.158 33.680 32.500 0.036 0.000 1.039 79 K HN 0.920 nan 8.250 nan 0.000 0.470 80 C N -0.846 118.480 119.300 0.043 0.000 3.321 80 C HA 0.595 5.056 4.460 0.001 0.000 0.329 80 C C -0.784 174.180 174.990 -0.043 0.000 1.394 80 C CA -0.899 58.120 59.018 0.002 0.000 1.291 80 C CB 1.442 29.212 27.740 0.049 0.000 1.606 80 C HN 0.679 nan 8.230 nan 0.000 0.463 81 T N 1.792 116.296 114.554 -0.083 0.000 2.809 81 T HA 0.586 4.936 4.350 0.001 0.000 0.284 81 T C -0.365 174.237 174.700 -0.163 0.000 0.992 81 T CA -0.279 61.765 62.100 -0.094 0.000 0.957 81 T CB 1.367 70.199 68.868 -0.060 0.000 0.942 81 T HN 0.762 nan 8.240 nan 0.000 0.439 82 V N 4.766 124.541 119.914 -0.232 0.000 2.432 82 V HA 0.560 4.681 4.120 0.001 0.000 0.275 82 V C 0.442 176.429 176.094 -0.178 0.000 1.043 82 V CA -0.551 61.552 62.300 -0.329 0.000 0.925 82 V CB 0.966 32.360 31.823 -0.714 0.000 0.985 82 V HN 0.783 nan 8.190 nan 0.000 0.466 83 V N 3.621 123.441 119.914 -0.157 0.000 3.046 83 V HA 0.692 4.812 4.120 0.001 0.000 0.316 83 V C -0.555 175.494 176.094 -0.076 0.000 1.104 83 V CA -1.112 61.138 62.300 -0.083 0.000 1.006 83 V CB 2.070 33.856 31.823 -0.062 0.000 1.058 83 V HN 0.608 nan 8.190 nan 0.000 0.440 84 L N 1.843 123.053 121.223 -0.022 0.000 2.292 84 L HA 0.621 4.962 4.340 0.001 0.000 0.284 84 L C 0.148 177.019 176.870 0.002 0.000 1.065 84 L CA 0.063 54.905 54.840 0.003 0.000 0.806 84 L CB 1.279 43.369 42.059 0.051 0.000 1.175 84 L HN 0.855 nan 8.230 nan 0.000 0.431 85 E N 2.367 122.570 120.200 0.005 0.000 2.373 85 E HA 0.278 4.629 4.350 0.001 0.000 0.251 85 E C 0.304 176.916 176.600 0.020 0.000 0.923 85 E CA -0.248 56.154 56.400 0.004 0.000 0.798 85 E CB 1.287 30.979 29.700 -0.013 0.000 1.303 85 E HN 0.813 nan 8.360 nan 0.000 0.412 86 G N 2.847 111.662 108.800 0.026 0.000 2.341 86 G HA2 -0.299 3.662 3.960 0.001 0.000 0.292 86 G HA3 -0.299 3.662 3.960 0.001 0.000 0.292 86 G C 0.897 175.825 174.900 0.046 0.000 1.021 86 G CA 0.638 45.756 45.100 0.030 0.000 0.905 86 G HN 1.258 nan 8.290 nan 0.000 0.508 87 G N -1.601 107.241 108.800 0.070 0.000 2.241 87 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 87 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 87 G C 0.478 175.478 174.900 0.167 0.000 0.998 87 G CA 0.889 46.056 45.100 0.112 0.000 0.621 87 G HN 1.038 nan 8.290 nan 0.000 0.519 88 K N 0.551 121.016 120.400 0.109 0.000 2.174 88 K HA 0.618 4.939 4.320 0.001 0.000 0.275 88 K C 0.326 176.945 176.600 0.032 0.000 1.015 88 K CA -0.549 55.802 56.287 0.107 0.000 0.933 88 K CB 1.346 33.870 32.500 0.040 0.000 1.025 88 K HN 0.194 nan 8.250 nan 0.000 0.463 89 L N 2.991 124.183 121.223 -0.052 0.000 2.290 89 L HA 0.273 4.614 4.340 0.001 0.000 0.284 89 L C -0.528 176.201 176.870 -0.235 0.000 1.078 89 L CA -0.757 53.932 54.840 -0.252 0.000 0.815 89 L CB 0.921 42.656 42.059 -0.540 0.000 1.162 89 L HN 0.276 nan 8.230 nan 0.000 0.435 90 V N 2.192 121.979 119.914 -0.211 0.000 2.531 90 V HA 0.484 4.605 4.120 0.001 0.000 0.301 90 V C -0.283 175.689 176.094 -0.203 0.000 1.034 90 V CA -0.520 61.677 62.300 -0.171 0.000 0.865 90 V CB 1.974 33.734 31.823 -0.105 0.000 0.995 90 V HN 0.854 nan 8.190 nan 0.000 0.424 91 S N 3.977 119.564 115.700 -0.189 0.000 2.557 91 S HA 0.789 5.260 4.470 0.001 0.000 0.291 91 S C -1.081 173.357 174.600 -0.270 0.000 1.116 91 S CA -1.038 57.039 58.200 -0.206 0.000 0.992 91 S CB 1.876 64.965 63.200 -0.185 0.000 1.028 91 S HN 0.667 nan 8.310 nan 0.000 0.484 92 K N 1.897 122.104 120.400 -0.322 0.000 2.507 92 K HA 0.671 4.992 4.320 0.001 0.000 0.251 92 K C -0.571 175.779 176.600 -0.416 0.000 0.943 92 K CA -0.659 55.396 56.287 -0.388 0.000 0.794 92 K CB 2.300 34.670 32.500 -0.216 0.000 1.188 92 K HN 0.866 nan 8.250 nan 0.000 0.428 93 T N -2.905 111.314 114.554 -0.559 0.000 2.773 93 T HA 0.197 4.548 4.350 0.001 0.000 0.278 93 T C 0.670 175.239 174.700 -0.219 0.000 1.011 93 T CA -0.659 61.240 62.100 -0.336 0.000 1.014 93 T CB 1.060 69.751 68.868 -0.294 0.000 1.293 93 T HN 0.610 nan 8.240 nan 0.000 0.554 94 D N -0.538 119.796 120.400 -0.110 0.000 2.371 94 D HA -0.093 4.548 4.640 0.001 0.000 0.221 94 D C 1.380 177.667 176.300 -0.021 0.000 0.986 94 D CA 0.628 54.593 54.000 -0.059 0.000 0.899 94 D CB 0.060 40.840 40.800 -0.034 0.000 0.902 94 D HN 0.494 nan 8.370 nan 0.000 0.530 95 Q N -0.431 119.374 119.800 0.009 0.000 2.178 95 Q HA 0.144 4.484 4.340 0.001 0.000 0.195 95 Q C 0.711 176.823 176.000 0.187 0.000 0.960 95 Q CA 0.570 56.443 55.803 0.118 0.000 0.843 95 Q CB 0.422 29.300 28.738 0.233 0.000 0.927 95 Q HN 0.477 nan 8.270 nan 0.000 0.487 96 F N -0.963 118.988 119.950 0.001 0.000 2.664 96 F HA 0.651 5.179 4.527 0.001 0.000 0.317 96 F C -0.920 174.896 175.800 0.027 0.000 1.108 96 F CA -1.298 56.716 58.000 0.023 0.000 0.957 96 F CB 1.380 40.402 39.000 0.037 0.000 1.365 96 F HN -0.159 nan 8.300 nan 0.000 0.475 97 S N -0.311 115.433 115.700 0.074 0.000 2.548 97 S HA 0.557 5.028 4.470 0.001 0.000 0.286 97 S C -1.867 172.884 174.600 0.251 0.000 1.098 97 S CA -0.550 57.641 58.200 -0.014 0.000 0.930 97 S CB 1.454 64.629 63.200 -0.042 0.000 1.070 97 S HN 1.148 nan 8.310 nan 0.000 0.480 98 H N 1.461 120.581 119.070 0.083 0.000 2.924 98 H HA 0.618 5.174 4.556 0.001 0.000 0.333 98 H C -1.461 173.854 175.328 -0.022 0.000 0.979 98 H CA -0.919 55.180 56.048 0.086 0.000 1.326 98 H CB 0.816 30.683 29.762 0.174 0.000 1.600 98 H HN 0.655 nan 8.280 nan 0.000 0.520 99 I N 4.276 124.965 120.570 0.197 0.000 2.474 99 I HA 0.242 4.412 4.170 0.001 0.000 0.294 99 I C -0.706 175.422 176.117 0.018 0.000 1.005 99 I CA -0.565 60.749 61.300 0.023 0.000 1.113 99 I CB 2.189 40.200 38.000 0.018 0.000 1.289 99 I HN 0.551 nan 8.210 nan 0.000 0.436 100 Q N 5.652 125.407 119.800 -0.074 0.000 2.269 100 Q HA 0.411 4.752 4.340 0.001 0.000 0.263 100 Q C -1.501 174.564 176.000 0.108 0.000 0.983 100 Q CA -0.538 55.242 55.803 -0.037 0.000 0.777 100 Q CB 2.271 30.878 28.738 -0.218 0.000 1.273 100 Q HN 0.675 nan 8.270 nan 0.000 0.440 101 E N 2.977 123.231 120.200 0.089 0.000 2.292 101 E HA 0.482 4.833 4.350 0.001 0.000 0.272 101 E C -1.608 174.933 176.600 -0.098 0.000 0.881 101 E CA -0.746 55.690 56.400 0.059 0.000 0.754 101 E CB 2.090 31.799 29.700 0.015 0.000 1.201 101 E HN 0.418 nan 8.360 nan 0.000 0.425 102 V N 4.284 124.026 119.914 -0.286 0.000 2.435 102 V HA 0.384 4.505 4.120 0.001 0.000 0.290 102 V C -0.496 175.497 176.094 -0.169 0.000 1.030 102 V CA -0.534 61.552 62.300 -0.356 0.000 0.881 102 V CB 1.576 33.001 31.823 -0.664 0.000 0.983 102 V HN 0.599 nan 8.190 nan 0.000 0.445 103 K N 3.959 124.318 120.400 -0.067 0.000 2.626 103 K HA 0.590 4.911 4.320 0.001 0.000 0.223 103 K C 0.650 177.271 176.600 0.035 0.000 0.992 103 K CA 0.145 56.423 56.287 -0.015 0.000 1.024 103 K CB 1.481 33.980 32.500 -0.002 0.000 1.225 103 K HN 0.988 nan 8.250 nan 0.000 0.498 104 G N 2.951 111.773 108.800 0.036 0.000 2.543 104 G HA2 -0.356 3.605 3.960 0.001 0.000 0.286 104 G HA3 -0.356 3.605 3.960 0.001 0.000 0.286 104 G C 0.306 175.280 174.900 0.123 0.000 1.153 104 G CA 0.131 45.266 45.100 0.057 0.000 0.968 104 G HN 0.563 nan 8.290 nan 0.000 0.544 105 N N 2.091 120.860 118.700 0.115 0.000 2.295 105 N HA 0.410 5.151 4.740 0.001 0.000 0.221 105 N C -0.125 175.570 175.510 0.309 0.000 1.129 105 N CA 0.825 53.963 53.050 0.147 0.000 0.836 105 N CB 0.717 39.215 38.487 0.017 0.000 1.040 105 N HN 0.628 nan 8.380 nan 0.000 0.494 106 E N 0.366 120.755 120.200 0.316 0.000 2.210 106 E HA 0.388 4.739 4.350 0.001 0.000 0.266 106 E C -1.184 175.502 176.600 0.144 0.000 0.883 106 E CA -0.635 55.939 56.400 0.291 0.000 0.761 106 E CB 1.318 31.119 29.700 0.168 0.000 1.156 106 E HN 0.042 nan 8.360 nan 0.000 0.412 107 M N 4.782 124.393 119.600 0.019 0.000 2.383 107 M HA 0.550 5.031 4.480 0.001 0.000 0.325 107 M C -1.795 174.434 176.300 -0.118 0.000 1.092 107 M CA -0.835 54.296 55.300 -0.282 0.000 0.961 107 M CB 1.510 33.610 32.600 -0.833 0.000 1.672 107 M HN 0.387 nan 8.290 nan 0.000 0.438 108 V N 4.207 124.060 119.914 -0.101 0.000 2.531 108 V HA 0.492 4.613 4.120 0.001 0.000 0.301 108 V C -0.864 175.197 176.094 -0.055 0.000 1.034 108 V CA -0.661 61.598 62.300 -0.069 0.000 0.865 108 V CB 1.878 33.677 31.823 -0.040 0.000 0.995 108 V HN 0.863 nan 8.190 nan 0.000 0.424 109 E N 2.036 122.198 120.200 -0.062 0.000 2.199 109 E HA 0.611 4.962 4.350 0.001 0.000 0.269 109 E C -0.989 175.578 176.600 -0.054 0.000 0.899 109 E CA -0.630 55.761 56.400 -0.014 0.000 0.772 109 E CB 2.330 32.036 29.700 0.009 0.000 1.155 109 E HN 0.634 nan 8.360 nan 0.000 0.408 110 T N 3.547 118.101 114.554 0.000 0.000 2.786 110 T HA 0.377 4.728 4.350 0.001 0.000 0.283 110 T C -0.717 173.964 174.700 -0.032 0.000 0.992 110 T CA -0.680 61.397 62.100 -0.038 0.000 0.954 110 T CB 0.425 69.289 68.868 -0.006 0.000 0.934 110 T HN 0.126 nan 8.240 nan 0.000 0.440 111 L N 3.819 124.948 121.223 -0.157 0.000 2.349 111 L HA 0.530 4.870 4.340 0.001 0.000 0.278 111 L C 0.005 176.909 176.870 0.056 0.000 0.996 111 L CA -0.492 54.259 54.840 -0.149 0.000 0.825 111 L CB 1.642 43.392 42.059 -0.515 0.000 1.243 111 L HN 0.648 nan 8.230 nan 0.000 0.412 112 T N 2.900 117.587 114.554 0.222 0.000 2.812 112 T HA 0.675 5.026 4.350 0.001 0.000 0.282 112 T C -0.302 174.574 174.700 0.292 0.000 0.990 112 T CA -0.419 61.834 62.100 0.255 0.000 0.960 112 T CB 2.318 71.264 68.868 0.130 0.000 0.948 112 T HN 0.219 nan 8.240 nan 0.000 0.438 113 V N 2.059 122.120 119.914 0.245 0.000 2.569 113 V HA 0.663 4.784 4.120 0.001 0.000 0.301 113 V C 0.765 176.871 176.094 0.019 0.000 1.044 113 V CA -0.613 61.737 62.300 0.084 0.000 0.874 113 V CB 1.467 33.228 31.823 -0.102 0.000 1.002 113 V HN 1.197 nan 8.190 nan 0.000 0.424 114 G N 3.457 112.268 108.800 0.019 0.000 2.338 114 G HA2 0.100 4.061 3.960 0.001 0.000 0.296 114 G HA3 0.100 4.061 3.960 0.001 0.000 0.296 114 G C 1.261 176.168 174.900 0.012 0.000 1.040 114 G CA 0.951 46.052 45.100 0.001 0.000 1.004 114 G HN 2.414 nan 8.290 nan 0.000 0.509 115 G N -1.734 107.085 108.800 0.031 0.000 2.245 115 G HA2 0.120 4.081 3.960 0.001 0.000 0.264 115 G HA3 0.120 4.081 3.960 0.001 0.000 0.264 115 G C 0.799 175.732 174.900 0.055 0.000 0.985 115 G CA 1.356 46.477 45.100 0.035 0.000 0.625 115 G HN 2.392 nan 8.290 nan 0.000 0.536 116 A N 0.441 123.307 122.820 0.077 0.000 2.276 116 A HA 0.726 5.046 4.320 0.001 0.000 0.300 116 A C 0.255 177.978 177.584 0.232 0.000 1.235 116 A CA 0.678 52.792 52.037 0.129 0.000 0.867 116 A CB 0.778 19.843 19.000 0.108 0.000 1.137 116 A HN 0.620 nan 8.150 nan 0.000 0.527 117 T N 3.481 118.137 114.554 0.170 0.000 2.791 117 T HA 0.450 4.801 4.350 0.001 0.000 0.288 117 T C -0.516 174.214 174.700 0.049 0.000 0.999 117 T CA -0.186 61.985 62.100 0.119 0.000 0.952 117 T CB 0.706 69.608 68.868 0.056 0.000 0.938 117 T HN 0.593 nan 8.240 nan 0.000 0.444 118 L N 5.224 126.386 121.223 -0.101 0.000 2.307 118 L HA 0.671 5.011 4.340 0.001 0.000 0.282 118 L C -1.003 175.722 176.870 -0.242 0.000 1.051 118 L CA -0.340 54.347 54.840 -0.255 0.000 0.804 118 L CB 0.516 42.158 42.059 -0.696 0.000 1.197 118 L HN 0.607 nan 8.230 nan 0.000 0.431 119 I N 5.474 125.932 120.570 -0.187 0.000 2.355 119 I HA 0.455 4.626 4.170 0.001 0.000 0.288 119 I C -0.230 175.748 176.117 -0.233 0.000 0.999 119 I CA -0.509 60.687 61.300 -0.174 0.000 1.163 119 I CB 1.216 39.151 38.000 -0.110 0.000 1.316 119 I HN 0.618 nan 8.210 nan 0.000 0.454 120 R N 6.913 127.263 120.500 -0.250 0.000 2.310 120 R HA 0.540 4.880 4.340 0.001 0.000 0.324 120 R C -0.919 175.237 176.300 -0.240 0.000 0.955 120 R CA -0.643 55.284 56.100 -0.288 0.000 0.830 120 R CB 1.017 31.129 30.300 -0.314 0.000 1.154 120 R HN 0.595 nan 8.270 nan 0.000 0.458 121 R N 2.215 122.519 120.500 -0.327 0.000 2.445 121 R HA 0.452 4.793 4.340 0.001 0.000 0.308 121 R C -0.858 175.277 176.300 -0.274 0.000 0.961 121 R CA -0.706 55.200 56.100 -0.323 0.000 0.862 121 R CB 2.306 32.317 30.300 -0.481 0.000 1.144 121 R HN 0.492 nan 8.270 nan 0.000 0.447 122 S N 1.759 117.501 115.700 0.070 0.000 2.568 122 S HA 0.480 4.951 4.470 0.001 0.000 0.293 122 S C -0.836 174.080 174.600 0.528 0.000 1.089 122 S CA -1.032 57.361 58.200 0.323 0.000 0.945 122 S CB 2.021 65.390 63.200 0.282 0.000 1.077 122 S HN 0.313 nan 8.310 nan 0.000 0.485 123 K N 1.521 122.217 120.400 0.494 0.000 2.207 123 K HA 0.377 4.698 4.320 0.001 0.000 0.255 123 K C -0.330 176.396 176.600 0.209 0.000 0.941 123 K CA -0.748 55.735 56.287 0.328 0.000 0.825 123 K CB 1.889 34.441 32.500 0.086 0.000 1.119 123 K HN 0.499 nan 8.250 nan 0.000 0.430 124 R N 2.061 122.521 120.500 -0.067 0.000 2.449 124 R HA 0.116 4.457 4.340 0.001 0.000 0.296 124 R C 0.190 176.314 176.300 -0.294 0.000 1.047 124 R CA -0.074 55.674 56.100 -0.587 0.000 1.018 124 R CB 0.255 30.050 30.300 -0.842 0.000 0.962 124 R HN 0.465 nan 8.270 nan 0.000 0.428 125 V N 0.000 119.750 119.914 -0.273 0.000 2.409 125 V HA 0.000 4.121 4.120 0.001 0.000 0.244 125 V CA 0.000 62.209 62.300 -0.152 0.000 1.235 125 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556