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 1dqo_1_A DATA FIRST_RESID 2 DATA SEQUENCE DARQFLIYNE DHKRcVDALS AISVQTATcN PEAESQKFRW VSDSQIMSVA DATA SEQUENCE FKLcLGVPSK TDWASVTLYA cDSKSEYQKW EcKNDTLFGI KGTELYFNYG DATA SEQUENCE NRQEKNIKLY KGSGLWSRWK VYGTTDDLcS RGYE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.336 176.300 0.059 0.000 2.045 2 D CA 0.000 54.029 54.000 0.048 0.000 0.868 2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 3 A N -0.122 122.741 122.820 0.070 0.000 2.140 3 A HA 0.097 4.413 4.320 -0.008 0.000 0.209 3 A C 1.487 179.131 177.584 0.099 0.000 1.181 3 A CA 0.387 52.466 52.037 0.071 0.000 0.824 3 A CB 0.025 19.057 19.000 0.054 0.000 0.879 3 A HN 0.409 nan 8.150 nan 0.000 0.480 4 R N 0.372 120.944 120.500 0.121 0.000 2.276 4 R HA 0.087 4.422 4.340 -0.008 0.000 0.203 4 R C 0.274 176.752 176.300 0.297 0.000 1.017 4 R CA 0.251 56.453 56.100 0.169 0.000 1.010 4 R CB -0.183 30.220 30.300 0.171 0.000 0.900 4 R HN 0.533 nan 8.270 nan 0.000 0.469 5 Q N 0.965 120.896 119.800 0.217 0.000 2.327 5 Q HA 0.308 4.643 4.340 -0.008 0.000 0.254 5 Q C -0.718 175.469 176.000 0.311 0.000 0.952 5 Q CA -0.055 55.862 55.803 0.190 0.000 0.884 5 Q CB 0.759 29.532 28.738 0.058 0.000 1.224 5 Q HN 0.165 nan 8.270 nan 0.000 0.422 6 F N -1.173 118.828 119.950 0.086 0.000 2.741 6 F HA 0.612 5.134 4.527 -0.008 0.000 0.313 6 F C -2.097 173.790 175.800 0.144 0.000 1.153 6 F CA -1.515 56.548 58.000 0.104 0.000 0.931 6 F CB 0.731 39.788 39.000 0.095 0.000 1.335 6 F HN 0.207 nan 8.300 nan 0.000 0.460 7 L N 2.490 123.891 121.223 0.296 0.000 2.325 7 L HA 0.559 4.894 4.340 -0.008 0.000 0.278 7 L C -0.398 176.656 176.870 0.307 0.000 1.023 7 L CA -0.705 54.255 54.840 0.200 0.000 0.811 7 L CB 1.685 43.834 42.059 0.150 0.000 1.249 7 L HN 0.561 nan 8.230 nan 0.000 0.431 8 I N 3.413 124.063 120.570 0.133 0.000 2.297 8 I HA 0.190 4.356 4.170 -0.008 0.000 0.291 8 I C -1.098 175.233 176.117 0.356 0.000 1.033 8 I CA -0.580 60.791 61.300 0.118 0.000 1.253 8 I CB 0.524 38.296 38.000 -0.380 0.000 1.396 8 I HN 0.451 nan 8.210 nan 0.000 0.476 9 Y N 7.792 128.295 120.300 0.338 0.000 2.377 9 Y HA 0.362 4.909 4.550 -0.005 0.000 0.339 9 Y C -0.371 175.672 175.900 0.239 0.000 1.011 9 Y CA -0.871 57.417 58.100 0.314 0.000 1.093 9 Y CB 1.307 39.962 38.460 0.324 0.000 1.201 9 Y HN 0.514 nan 8.280 nan 0.000 0.455 10 N N 5.508 123.875 118.700 -0.554 0.000 2.476 10 N HA 0.072 4.807 4.740 -0.008 0.000 0.257 10 N C 0.499 175.389 175.510 -1.033 0.000 0.970 10 N CA -0.014 52.490 53.050 -0.908 0.000 0.938 10 N CB 1.301 39.151 38.487 -1.062 0.000 1.144 10 N HN 1.067 nan 8.380 nan 0.000 0.500 11 E N 2.944 122.644 120.200 -0.833 0.000 2.058 11 E HA -0.259 4.087 4.350 -0.008 0.000 0.194 11 E C 0.726 177.177 176.600 -0.248 0.000 0.997 11 E CA 1.712 57.809 56.400 -0.504 0.000 0.801 11 E CB 0.115 29.733 29.700 -0.136 0.000 0.746 11 E HN 0.680 nan 8.360 nan 0.000 0.450 12 D N -1.002 119.280 120.400 -0.198 0.000 2.104 12 D HA -0.172 4.463 4.640 -0.008 0.000 0.194 12 D C 1.486 177.681 176.300 -0.176 0.000 0.994 12 D CA 1.533 55.456 54.000 -0.128 0.000 0.830 12 D CB -0.007 40.771 40.800 -0.037 0.000 0.959 12 D HN 0.346 nan 8.370 nan 0.000 0.452 13 H N -0.750 118.249 119.070 -0.117 0.000 2.544 13 H HA 0.278 4.826 4.556 -0.012 0.000 0.269 13 H C 0.227 175.528 175.328 -0.045 0.000 0.970 13 H CA 0.459 56.461 56.048 -0.076 0.000 1.219 13 H CB 0.323 30.054 29.762 -0.052 0.000 1.421 13 H HN -0.041 nan 8.280 nan 0.000 0.555 14 K N 0.464 120.862 120.400 -0.004 0.000 3.125 14 K HA -0.197 4.119 4.320 -0.008 0.000 0.268 14 K C -0.710 176.006 176.600 0.194 0.000 1.078 14 K CA 0.330 56.707 56.287 0.150 0.000 0.775 14 K CB -0.885 31.732 32.500 0.195 0.000 1.253 14 K HN 0.343 nan 8.250 nan 0.000 0.486 15 R N -0.821 119.721 120.500 0.070 0.000 2.808 15 R HA 0.592 4.928 4.340 -0.008 0.000 0.272 15 R C -0.868 175.497 176.300 0.108 0.000 0.995 15 R CA -0.900 55.235 56.100 0.060 0.000 0.917 15 R CB 1.927 32.194 30.300 -0.055 0.000 1.217 15 R HN 0.136 nan 8.270 nan 0.000 0.471 16 c N 1.174 119.806 118.600 0.053 0.000 2.493 16 c HA 0.472 5.038 4.570 -0.008 0.000 0.326 16 c C 0.382 174.485 174.090 0.023 0.000 1.200 16 c CA -0.774 55.605 56.329 0.084 0.000 1.739 16 c CB 1.642 44.116 42.510 -0.061 0.000 2.300 16 c HN 0.526 nan 8.230 nan 0.000 0.500 17 V N 2.452 122.385 119.914 0.031 0.000 2.872 17 V HA 0.156 4.271 4.120 -0.008 0.000 0.307 17 V C -0.036 176.102 176.094 0.073 0.000 1.072 17 V CA 0.881 63.146 62.300 -0.058 0.000 1.148 17 V CB 0.861 32.531 31.823 -0.256 0.000 0.954 17 V HN 0.907 nan 8.190 nan 0.000 0.490 18 D N 2.594 123.021 120.400 0.044 0.000 2.686 18 D HA 0.534 5.169 4.640 -0.008 0.000 0.249 18 D C -0.311 176.041 176.300 0.086 0.000 1.260 18 D CA -0.280 53.763 54.000 0.071 0.000 0.910 18 D CB 1.601 42.394 40.800 -0.012 0.000 1.323 18 D HN 0.786 nan 8.370 nan 0.000 0.561 19 A N 4.440 127.347 122.820 0.146 0.000 2.395 19 A HA 0.341 4.656 4.320 -0.008 0.000 0.286 19 A C 1.016 178.691 177.584 0.152 0.000 1.193 19 A CA -0.157 51.953 52.037 0.123 0.000 0.852 19 A CB -0.036 19.083 19.000 0.199 0.000 1.118 19 A HN 0.757 nan 8.150 nan 0.000 0.524 20 L N 2.174 123.385 121.223 -0.020 0.000 2.357 20 L HA 0.165 4.501 4.340 -0.008 0.000 0.211 20 L C 1.112 177.944 176.870 -0.062 0.000 1.075 20 L CA 1.013 55.864 54.840 0.019 0.000 0.830 20 L CB -0.156 41.884 42.059 -0.031 0.000 0.996 20 L HN 0.871 nan 8.230 nan 0.000 0.467 21 S N -2.604 112.832 115.700 -0.439 0.000 2.643 21 S HA 0.456 4.921 4.470 -0.008 0.000 0.266 21 S C 0.330 174.493 174.600 -0.729 0.000 1.130 21 S CA -0.209 57.611 58.200 -0.632 0.000 0.817 21 S CB 1.146 64.209 63.200 -0.229 0.000 1.107 21 S HN -0.037 nan 8.310 nan 0.000 0.471 22 A N 0.975 123.441 122.820 -0.589 0.000 1.986 22 A HA 0.034 4.350 4.320 -0.008 0.000 0.220 22 A C 1.786 179.147 177.584 -0.371 0.000 1.171 22 A CA 1.803 53.574 52.037 -0.444 0.000 0.640 22 A CB -1.191 17.632 19.000 -0.294 0.000 0.811 22 A HN 1.490 nan 8.150 nan 0.000 0.451 23 I N -4.541 115.852 120.570 -0.295 0.000 3.914 23 I HA 0.430 4.596 4.170 -0.008 0.000 0.333 23 I C 0.201 176.203 176.117 -0.190 0.000 1.449 23 I CA 0.052 61.212 61.300 -0.234 0.000 1.135 23 I CB 0.465 38.360 38.000 -0.175 0.000 1.073 23 I HN 0.070 nan 8.210 nan 0.000 0.401 24 S N 0.952 116.521 115.700 -0.217 0.000 2.706 24 S HA 0.611 5.077 4.470 -0.008 0.000 0.270 24 S C -1.075 173.422 174.600 -0.172 0.000 1.163 24 S CA -0.358 57.741 58.200 -0.169 0.000 1.042 24 S CB 1.675 64.793 63.200 -0.135 0.000 1.079 24 S HN 0.086 nan 8.310 nan 0.000 0.474 25 V N 6.432 126.261 119.914 -0.142 0.000 2.419 25 V HA 0.479 4.595 4.120 -0.008 0.000 0.287 25 V C -0.034 175.976 176.094 -0.141 0.000 1.017 25 V CA -0.481 61.750 62.300 -0.115 0.000 0.844 25 V CB 1.324 33.090 31.823 -0.095 0.000 1.011 25 V HN 0.919 nan 8.190 nan 0.000 0.429 26 Q N 2.034 121.760 119.800 -0.124 0.000 3.182 26 Q HA 0.732 5.068 4.340 -0.008 0.000 0.212 26 Q C -0.132 175.730 176.000 -0.229 0.000 1.099 26 Q CA -0.766 54.937 55.803 -0.167 0.000 0.680 26 Q CB 1.651 30.317 28.738 -0.119 0.000 3.554 26 Q HN 0.752 nan 8.270 nan 0.000 0.361 27 T N -2.407 111.964 114.554 -0.305 0.000 2.901 27 T HA 0.891 5.236 4.350 -0.008 0.000 0.293 27 T C -1.089 173.485 174.700 -0.211 0.000 1.084 27 T CA -0.603 61.291 62.100 -0.343 0.000 1.008 27 T CB 1.978 70.395 68.868 -0.751 0.000 1.170 27 T HN 0.757 nan 8.240 nan 0.000 0.509 28 A N 0.581 123.312 122.820 -0.148 0.000 2.586 28 A HA 0.731 5.046 4.320 -0.008 0.000 0.290 28 A C -0.146 177.400 177.584 -0.063 0.000 1.086 28 A CA -0.988 50.996 52.037 -0.088 0.000 0.665 28 A CB 0.721 19.683 19.000 -0.063 0.000 1.279 28 A HN 0.939 nan 8.150 nan 0.000 0.423 29 T N 1.373 115.905 114.554 -0.037 0.000 2.908 29 T HA 0.245 4.591 4.350 -0.008 0.000 0.301 29 T C 0.436 175.103 174.700 -0.056 0.000 1.019 29 T CA 0.409 62.498 62.100 -0.018 0.000 1.152 29 T CB -0.657 68.210 68.868 -0.001 0.000 0.966 29 T HN 0.682 nan 8.240 nan 0.000 0.540 30 c N 5.052 123.593 118.600 -0.099 0.000 2.633 30 c HA 0.249 4.815 4.570 -0.008 0.000 0.415 30 c C 1.082 175.078 174.090 -0.157 0.000 1.393 30 c CA -0.699 55.472 56.329 -0.264 0.000 1.700 30 c CB -1.316 40.754 42.510 -0.734 0.000 2.541 30 c HN 0.824 nan 8.230 nan 0.000 0.603 31 N N 4.294 122.918 118.700 -0.125 0.000 2.549 31 N HA 0.287 5.023 4.740 -0.008 0.000 0.281 31 N C -1.548 173.951 175.510 -0.017 0.000 1.084 31 N CA -1.813 51.216 53.050 -0.036 0.000 0.862 31 N CB 1.876 40.345 38.487 -0.029 0.000 1.333 31 N HN 0.302 nan 8.380 nan 0.000 0.523 32 P HA -0.067 nan 4.420 nan 0.000 0.228 32 P C -0.005 177.309 177.300 0.023 0.000 1.151 32 P CA 1.117 64.261 63.100 0.074 0.000 0.770 32 P CB 0.505 32.285 31.700 0.134 0.000 0.786 33 E N -0.322 119.881 120.200 0.004 0.000 2.472 33 E HA 0.230 4.576 4.350 -0.008 0.000 0.196 33 E C 0.767 177.344 176.600 -0.039 0.000 1.033 33 E CA -0.265 56.126 56.400 -0.015 0.000 0.886 33 E CB 0.111 29.805 29.700 -0.010 0.000 0.944 33 E HN 0.143 nan 8.360 nan 0.000 0.492 34 A N 2.062 124.854 122.820 -0.047 0.000 2.347 34 A HA 0.061 4.376 4.320 -0.008 0.000 0.287 34 A C 1.016 178.538 177.584 -0.103 0.000 1.199 34 A CA -0.395 51.601 52.037 -0.069 0.000 0.851 34 A CB 0.378 19.341 19.000 -0.062 0.000 1.118 34 A HN -0.042 nan 8.150 nan 0.000 0.525 35 E N 1.943 122.067 120.200 -0.126 0.000 2.097 35 E HA -0.193 4.152 4.350 -0.008 0.000 0.196 35 E C 2.255 178.710 176.600 -0.240 0.000 1.000 35 E CA 1.883 58.176 56.400 -0.179 0.000 0.804 35 E CB -0.385 29.200 29.700 -0.192 0.000 0.740 35 E HN 0.903 nan 8.360 nan 0.000 0.454 36 S N 0.356 115.936 115.700 -0.199 0.000 2.500 36 S HA -0.141 4.325 4.470 -0.008 0.000 0.239 36 S C 1.652 176.130 174.600 -0.204 0.000 0.989 36 S CA 0.819 58.915 58.200 -0.173 0.000 0.951 36 S CB -0.147 63.023 63.200 -0.049 0.000 0.759 36 S HN 0.260 nan 8.310 nan 0.000 0.523 37 Q N 0.307 120.002 119.800 -0.176 0.000 2.319 37 Q HA 0.243 4.578 4.340 -0.008 0.000 0.202 37 Q C -0.294 175.613 176.000 -0.155 0.000 0.896 37 Q CA 0.155 55.911 55.803 -0.078 0.000 0.942 37 Q CB 0.320 29.036 28.738 -0.037 0.000 1.083 37 Q HN 0.534 nan 8.270 nan 0.000 0.510 38 K N 0.681 120.851 120.400 -0.383 0.000 2.201 38 K HA 0.398 4.713 4.320 -0.008 0.000 0.278 38 K C -0.954 175.181 176.600 -0.774 0.000 1.027 38 K CA 0.014 56.068 56.287 -0.388 0.000 0.909 38 K CB 0.839 33.185 32.500 -0.257 0.000 1.062 38 K HN -0.158 nan 8.250 nan 0.000 0.465 39 F N 1.070 120.711 119.950 -0.516 0.000 2.650 39 F HA 0.559 5.082 4.527 -0.007 0.000 0.320 39 F C -0.358 175.018 175.800 -0.707 0.000 1.091 39 F CA -1.055 56.574 58.000 -0.617 0.000 0.962 39 F CB 1.871 40.380 39.000 -0.817 0.000 1.363 39 F HN 0.387 nan 8.300 nan 0.000 0.482 40 R N -0.149 120.254 120.500 -0.163 0.000 2.604 40 R HA 0.355 4.691 4.340 -0.008 0.000 0.261 40 R C -2.339 174.098 176.300 0.229 0.000 1.080 40 R CA -0.940 55.251 56.100 0.152 0.000 0.917 40 R CB 0.929 31.329 30.300 0.167 0.000 1.252 40 R HN 0.591 nan 8.270 nan 0.000 0.456 41 W N 2.069 123.571 121.300 0.337 0.000 2.210 41 W HA 0.212 4.867 4.660 -0.007 0.000 0.330 41 W C 1.384 178.105 176.519 0.337 0.000 1.334 41 W CA -0.041 57.471 57.345 0.277 0.000 1.227 41 W CB 1.152 30.697 29.460 0.142 0.000 1.178 41 W HN 0.532 nan 8.180 nan 0.000 0.560 42 V N 0.552 120.790 119.914 0.539 0.000 3.276 42 V HA 0.419 4.534 4.120 -0.008 0.000 0.319 42 V C 0.259 176.587 176.094 0.389 0.000 1.427 42 V CA 0.302 62.856 62.300 0.423 0.000 1.102 42 V CB -0.906 31.070 31.823 0.256 0.000 1.020 42 V HN 0.531 nan 8.190 nan 0.000 0.456 43 S N -1.578 114.448 115.700 0.545 0.000 2.660 43 S HA 0.297 4.762 4.470 -0.008 0.000 0.264 43 S C -0.374 174.540 174.600 0.524 0.000 1.131 43 S CA 0.177 58.600 58.200 0.373 0.000 0.846 43 S CB 0.895 64.243 63.200 0.246 0.000 1.151 43 S HN 0.017 nan 8.310 nan 0.000 0.486 44 D N 1.211 121.799 120.400 0.314 0.000 2.310 44 D HA 0.100 4.736 4.640 -0.008 0.000 0.212 44 D C 1.581 178.063 176.300 0.304 0.000 0.965 44 D CA 1.767 55.906 54.000 0.232 0.000 0.879 44 D CB -0.010 40.862 40.800 0.120 0.000 0.921 44 D HN 0.608 nan 8.370 nan 0.000 0.510 45 S N -1.912 114.052 115.700 0.441 0.000 2.787 45 S HA 0.198 4.663 4.470 -0.008 0.000 0.255 45 S C 0.427 175.394 174.600 0.611 0.000 1.051 45 S CA -0.574 57.939 58.200 0.523 0.000 1.124 45 S CB 0.677 64.032 63.200 0.258 0.000 1.104 45 S HN -0.019 nan 8.310 nan 0.000 0.623 46 Q N 0.983 121.124 119.800 0.568 0.000 2.337 46 Q HA 0.672 5.008 4.340 -0.008 0.000 0.266 46 Q C -1.278 174.859 176.000 0.227 0.000 1.023 46 Q CA -0.421 55.619 55.803 0.395 0.000 0.829 46 Q CB 2.372 31.288 28.738 0.296 0.000 1.306 46 Q HN 0.381 nan 8.270 nan 0.000 0.449 47 I N 2.498 123.059 120.570 -0.015 0.000 2.378 47 I HA 0.413 4.579 4.170 -0.008 0.000 0.291 47 I C -0.588 175.534 176.117 0.010 0.000 0.992 47 I CA -0.631 60.522 61.300 -0.245 0.000 1.154 47 I CB 1.484 39.090 38.000 -0.656 0.000 1.315 47 I HN 0.495 nan 8.210 nan 0.000 0.448 48 M N 5.452 125.093 119.600 0.068 0.000 2.336 48 M HA 0.361 4.836 4.480 -0.008 0.000 0.342 48 M C -0.067 176.286 176.300 0.089 0.000 1.128 48 M CA -0.340 55.028 55.300 0.113 0.000 1.016 48 M CB 1.761 34.422 32.600 0.101 0.000 1.665 48 M HN 0.622 nan 8.290 nan 0.000 0.445 49 S N 3.199 118.942 115.700 0.072 0.000 2.505 49 S HA 0.189 4.654 4.470 -0.008 0.000 0.276 49 S C 0.745 175.208 174.600 -0.228 0.000 1.274 49 S CA -0.781 57.263 58.200 -0.261 0.000 1.053 49 S CB 0.866 64.039 63.200 -0.044 0.000 0.919 49 S HN 0.664 nan 8.310 nan 0.000 0.490 50 V N 5.473 125.154 119.914 -0.388 0.000 2.379 50 V HA -0.085 4.031 4.120 -0.008 0.000 0.245 50 V C 2.825 178.775 176.094 -0.240 0.000 1.044 50 V CA 2.142 64.295 62.300 -0.245 0.000 1.036 50 V CB -1.452 30.222 31.823 -0.249 0.000 0.664 50 V HN 1.006 nan 8.190 nan 0.000 0.453 51 A N -0.711 121.908 122.820 -0.335 0.000 1.972 51 A HA -0.147 4.169 4.320 -0.008 0.000 0.219 51 A C 1.869 179.073 177.584 -0.634 0.000 1.169 51 A CA 1.893 53.637 52.037 -0.488 0.000 0.635 51 A CB -0.512 18.120 19.000 -0.615 0.000 0.810 51 A HN 0.557 nan 8.150 nan 0.000 0.446 52 F N -1.764 118.099 119.950 -0.145 0.000 2.724 52 F HA 0.264 4.788 4.527 -0.006 0.000 0.306 52 F C 0.728 176.492 175.800 -0.060 0.000 1.100 52 F CA 0.058 58.003 58.000 -0.092 0.000 1.255 52 F CB 0.445 39.395 39.000 -0.083 0.000 1.072 52 F HN -0.028 nan 8.300 nan 0.000 0.589 53 K N 1.341 121.782 120.400 0.069 0.000 3.071 53 K HA -0.186 4.129 4.320 -0.008 0.000 0.265 53 K C -0.687 175.971 176.600 0.097 0.000 1.060 53 K CA 0.478 56.799 56.287 0.057 0.000 0.767 53 K CB -2.098 30.421 32.500 0.032 0.000 1.241 53 K HN 0.330 nan 8.250 nan 0.000 0.486 54 L N -0.471 120.829 121.223 0.127 0.000 2.354 54 L HA 0.417 4.753 4.340 -0.008 0.000 0.264 54 L C 0.279 177.240 176.870 0.151 0.000 1.008 54 L CA -1.088 53.829 54.840 0.128 0.000 0.819 54 L CB 2.235 44.353 42.059 0.099 0.000 1.339 54 L HN -0.018 nan 8.230 nan 0.000 0.420 55 c N 2.023 120.734 118.600 0.185 0.000 2.350 55 c HA 0.429 4.994 4.570 -0.008 0.000 0.348 55 c C 0.491 174.761 174.090 0.299 0.000 1.260 55 c CA -0.795 55.668 56.329 0.224 0.000 1.966 55 c CB 0.563 43.206 42.510 0.222 0.000 2.380 55 c HN 0.521 nan 8.230 nan 0.000 0.535 56 L N 3.553 124.955 121.223 0.298 0.000 2.513 56 L HA 0.445 4.780 4.340 -0.008 0.000 0.272 56 L C 0.918 178.166 176.870 0.630 0.000 1.187 56 L CA 0.753 55.817 54.840 0.374 0.000 0.895 56 L CB -0.058 42.080 42.059 0.131 0.000 1.147 56 L HN 0.977 nan 8.230 nan 0.000 0.483 57 G N 2.401 111.552 108.800 0.586 0.000 2.663 57 G HA2 0.683 4.638 3.960 -0.008 0.000 0.299 57 G HA3 0.683 4.638 3.960 -0.008 0.000 0.299 57 G C -1.406 173.649 174.900 0.258 0.000 1.372 57 G CA -0.254 45.044 45.100 0.331 0.000 0.781 57 G HN 0.543 nan 8.290 nan 0.000 0.491 58 V N -2.741 117.127 119.914 -0.077 0.000 3.007 58 V HA 0.764 4.879 4.120 -0.008 0.000 0.311 58 V C -1.892 174.112 176.094 -0.152 0.000 1.120 58 V CA -1.645 60.662 62.300 0.012 0.000 0.980 58 V CB 2.196 34.044 31.823 0.042 0.000 1.033 58 V HN 0.589 nan 8.190 nan 0.000 0.429 59 P HA -0.014 nan 4.420 nan 0.000 0.217 59 P C 0.488 177.633 177.300 -0.257 0.000 1.150 59 P CA 1.785 64.823 63.100 -0.104 0.000 0.832 59 P CB 0.264 31.972 31.700 0.014 0.000 0.787 60 S N -2.144 113.529 115.700 -0.045 0.000 2.615 60 S HA 0.416 4.881 4.470 -0.008 0.000 0.269 60 S C -0.841 173.885 174.600 0.210 0.000 1.161 60 S CA -1.050 57.221 58.200 0.118 0.000 0.817 60 S CB 1.333 64.556 63.200 0.038 0.000 1.131 60 S HN -0.152 nan 8.310 nan 0.000 0.467 61 K N 2.012 122.543 120.400 0.219 0.000 2.333 61 K HA 0.343 4.658 4.320 -0.008 0.000 0.241 61 K C -0.112 176.503 176.600 0.026 0.000 1.193 61 K CA -0.137 56.166 56.287 0.027 0.000 1.142 61 K CB -0.085 32.355 32.500 -0.100 0.000 1.731 61 K HN 0.748 nan 8.250 nan 0.000 0.344 62 T N -2.527 112.058 114.554 0.051 0.000 2.907 62 T HA 0.185 4.530 4.350 -0.008 0.000 0.292 62 T C -0.426 174.336 174.700 0.103 0.000 1.043 62 T CA -1.061 61.078 62.100 0.065 0.000 1.003 62 T CB 1.771 70.686 68.868 0.078 0.000 1.084 62 T HN 0.124 nan 8.240 nan 0.000 0.483 63 D N 1.032 121.505 120.400 0.121 0.000 2.458 63 D HA 0.006 4.641 4.640 -0.008 0.000 0.243 63 D C 0.610 177.134 176.300 0.373 0.000 1.146 63 D CA 0.637 54.761 54.000 0.206 0.000 0.877 63 D CB 0.025 40.910 40.800 0.140 0.000 1.176 63 D HN 0.753 nan 8.370 nan 0.000 0.461 64 W N 1.624 123.013 121.300 0.149 0.000 2.829 64 W HA -0.324 4.348 4.660 0.020 0.000 0.293 64 W C -0.726 175.850 176.519 0.095 0.000 1.133 64 W CA 0.315 57.745 57.345 0.140 0.000 0.572 64 W CB -1.338 28.195 29.460 0.122 0.000 2.175 64 W HN 0.559 nan 8.180 nan 0.000 1.311 65 A N 1.569 124.434 122.820 0.076 0.000 2.388 65 A HA 0.506 4.822 4.320 -0.008 0.000 0.257 65 A C 0.619 178.142 177.584 -0.103 0.000 1.095 65 A CA 0.514 52.554 52.037 0.004 0.000 0.791 65 A CB 0.493 19.523 19.000 0.051 0.000 1.029 65 A HN 0.173 nan 8.150 nan 0.000 0.489 66 S N 0.522 116.154 115.700 -0.113 0.000 2.548 66 S HA 0.350 4.815 4.470 -0.008 0.000 0.277 66 S C -0.002 174.581 174.600 -0.028 0.000 1.315 66 S CA -0.466 57.648 58.200 -0.144 0.000 1.050 66 S CB 0.970 64.090 63.200 -0.133 0.000 0.918 66 S HN 0.525 nan 8.310 nan 0.000 0.497 67 V N 4.566 124.441 119.914 -0.065 0.000 2.348 67 V HA 0.442 4.557 4.120 -0.008 0.000 0.270 67 V C 0.771 176.882 176.094 0.029 0.000 1.037 67 V CA -0.315 62.017 62.300 0.053 0.000 0.872 67 V CB 0.279 32.061 31.823 -0.069 0.000 1.002 67 V HN 1.113 nan 8.190 nan 0.000 0.464 68 T N 2.941 117.589 114.554 0.156 0.000 2.573 68 T HA 0.732 5.077 4.350 -0.008 0.000 0.259 68 T C -0.532 174.222 174.700 0.090 0.000 0.886 68 T CA -0.904 61.209 62.100 0.023 0.000 1.110 68 T CB 1.149 69.941 68.868 -0.128 0.000 1.421 68 T HN 0.210 nan 8.240 nan 0.000 0.523 69 L N 1.195 122.332 121.223 -0.142 0.000 2.307 69 L HA 0.635 4.970 4.340 -0.008 0.000 0.284 69 L C -1.353 175.377 176.870 -0.233 0.000 1.023 69 L CA -0.976 53.823 54.840 -0.069 0.000 0.810 69 L CB 0.931 42.901 42.059 -0.149 0.000 1.231 69 L HN 0.626 nan 8.230 nan 0.000 0.423 70 Y N 0.717 121.043 120.300 0.043 0.000 2.536 70 Y HA 0.585 5.129 4.550 -0.009 0.000 0.347 70 Y C 0.436 176.369 175.900 0.055 0.000 1.000 70 Y CA -1.153 56.971 58.100 0.040 0.000 1.051 70 Y CB 1.788 40.278 38.460 0.049 0.000 1.259 70 Y HN 0.609 nan 8.280 nan 0.000 0.468 71 A N 0.974 123.911 122.820 0.195 0.000 2.566 71 A HA 0.138 4.454 4.320 -0.008 0.000 0.245 71 A C -0.059 177.615 177.584 0.150 0.000 1.056 71 A CA -0.316 51.802 52.037 0.136 0.000 0.757 71 A CB -0.808 18.254 19.000 0.103 0.000 0.979 71 A HN 0.857 nan 8.150 nan 0.000 0.508 72 c N 2.812 121.491 118.600 0.133 0.000 2.596 72 c HA 0.342 4.908 4.570 -0.008 0.000 0.414 72 c C 0.622 174.775 174.090 0.106 0.000 1.396 72 c CA 0.512 56.920 56.329 0.131 0.000 1.698 72 c CB -0.841 41.745 42.510 0.126 0.000 2.572 72 c HN 0.884 nan 8.230 nan 0.000 0.604 73 D N 0.717 121.178 120.400 0.102 0.000 2.470 73 D HA 0.166 4.802 4.640 -0.008 0.000 0.233 73 D C 0.853 177.196 176.300 0.072 0.000 1.372 73 D CA -0.207 53.840 54.000 0.078 0.000 0.994 73 D CB 1.026 41.868 40.800 0.070 0.000 1.377 73 D HN 0.546 nan 8.370 nan 0.000 0.586 74 S N 3.368 119.110 115.700 0.068 0.000 2.420 74 S HA -0.234 4.231 4.470 -0.008 0.000 0.237 74 S C 1.322 175.949 174.600 0.045 0.000 1.023 74 S CA 0.913 59.151 58.200 0.063 0.000 0.991 74 S CB -0.134 63.099 63.200 0.054 0.000 0.792 74 S HN 0.537 nan 8.310 nan 0.000 0.488 75 K N 1.148 121.571 120.400 0.038 0.000 2.356 75 K HA 0.210 4.525 4.320 -0.008 0.000 0.195 75 K C 0.786 177.400 176.600 0.024 0.000 1.037 75 K CA 0.264 56.566 56.287 0.026 0.000 1.014 75 K CB 0.077 32.592 32.500 0.025 0.000 0.815 75 K HN 0.335 nan 8.250 nan 0.000 0.507 76 S N 2.122 117.842 115.700 0.034 0.000 2.498 76 S HA -0.015 4.451 4.470 -0.008 0.000 0.281 76 S C 0.688 175.284 174.600 -0.007 0.000 1.265 76 S CA -0.324 57.902 58.200 0.044 0.000 1.071 76 S CB 0.428 63.654 63.200 0.043 0.000 0.894 76 S HN 0.088 nan 8.310 nan 0.000 0.491 77 E N 4.364 124.543 120.200 -0.036 0.000 2.445 77 E HA 0.038 4.383 4.350 -0.008 0.000 0.189 77 E C -0.315 175.972 176.600 -0.523 0.000 1.069 77 E CA 0.421 56.667 56.400 -0.258 0.000 0.871 77 E CB -0.108 29.400 29.700 -0.320 0.000 0.991 77 E HN 0.857 nan 8.360 nan 0.000 0.481 78 Y N 0.303 120.470 120.300 -0.222 0.000 2.557 78 Y HA 0.129 4.674 4.550 -0.009 0.000 0.247 78 Y C 1.291 176.965 175.900 -0.376 0.000 1.164 78 Y CA -0.105 57.810 58.100 -0.309 0.000 1.218 78 Y CB 0.715 38.992 38.460 -0.305 0.000 1.210 78 Y HN 0.060 nan 8.280 nan 0.000 0.529 79 Q N -0.582 119.099 119.800 -0.199 0.000 2.089 79 Q HA 0.307 4.643 4.340 -0.008 0.000 0.248 79 Q C -0.671 175.223 176.000 -0.177 0.000 0.828 79 Q CA -0.310 55.413 55.803 -0.133 0.000 1.102 79 Q CB 0.430 29.201 28.738 0.055 0.000 1.221 79 Q HN 0.083 nan 8.270 nan 0.000 0.455 80 K N 1.131 121.297 120.400 -0.389 0.000 2.240 80 K HA 0.392 4.707 4.320 -0.008 0.000 0.271 80 K C -1.480 174.850 176.600 -0.449 0.000 1.018 80 K CA -0.268 55.880 56.287 -0.232 0.000 0.874 80 K CB 0.879 33.287 32.500 -0.154 0.000 1.098 80 K HN 0.097 nan 8.250 nan 0.000 0.458 81 W N 1.482 122.814 121.300 0.054 0.000 2.850 81 W HA 0.363 5.017 4.660 -0.010 0.000 0.349 81 W C 0.006 176.526 176.519 0.002 0.000 1.133 81 W CA -0.507 56.793 57.345 -0.076 0.000 1.117 81 W CB 1.255 30.635 29.460 -0.133 0.000 1.442 81 W HN 0.551 nan 8.180 nan 0.000 0.575 82 E N -0.494 119.723 120.200 0.028 0.000 2.423 82 E HA 0.536 4.882 4.350 -0.008 0.000 0.280 82 E C -1.724 174.874 176.600 -0.003 0.000 1.030 82 E CA -0.910 55.547 56.400 0.095 0.000 0.812 82 E CB 1.239 30.979 29.700 0.066 0.000 1.313 82 E HN 0.329 nan 8.360 nan 0.000 0.456 83 c N 2.319 121.041 118.600 0.203 0.000 2.369 83 c HA 0.508 5.074 4.570 -0.008 0.000 0.358 83 c C 0.411 174.613 174.090 0.186 0.000 1.274 83 c CA -0.569 55.937 56.329 0.294 0.000 1.935 83 c CB 0.209 42.903 42.510 0.308 0.000 2.431 83 c HN 0.548 nan 8.230 nan 0.000 0.545 84 K N 2.208 122.732 120.400 0.207 0.000 2.762 84 K HA 0.321 4.636 4.320 -0.008 0.000 0.292 84 K C -0.030 176.643 176.600 0.121 0.000 1.008 84 K CA -0.466 55.916 56.287 0.158 0.000 1.142 84 K CB 0.104 32.716 32.500 0.186 0.000 1.490 84 K HN 0.664 nan 8.250 nan 0.000 0.581 85 N N 1.783 120.534 118.700 0.084 0.000 2.467 85 N HA 0.005 4.740 4.740 -0.008 0.000 0.262 85 N C -0.954 174.590 175.510 0.058 0.000 1.234 85 N CA -0.312 52.773 53.050 0.059 0.000 0.952 85 N CB 0.199 38.709 38.487 0.038 0.000 1.158 85 N HN 0.315 nan 8.380 nan 0.000 0.463 86 D N 1.288 121.718 120.400 0.050 0.000 2.829 86 D HA -0.240 4.396 4.640 -0.008 0.000 0.219 86 D C 0.657 176.998 176.300 0.068 0.000 1.239 86 D CA 1.519 55.548 54.000 0.047 0.000 0.685 86 D CB -1.438 39.377 40.800 0.024 0.000 0.950 86 D HN 0.995 nan 8.370 nan 0.000 0.398 87 T N -4.768 109.850 114.554 0.106 0.000 8.089 87 T HA -0.354 3.992 4.350 -0.008 0.000 0.315 87 T C 0.340 175.177 174.700 0.228 0.000 2.025 87 T CA 1.116 63.310 62.100 0.156 0.000 3.021 87 T CB -1.658 67.280 68.868 0.116 0.000 2.356 87 T HN 0.371 nan 8.240 nan 0.000 1.220 88 L N 1.442 122.772 121.223 0.179 0.000 2.455 88 L HA 0.683 5.018 4.340 -0.008 0.000 0.272 88 L C -0.058 177.046 176.870 0.390 0.000 1.174 88 L CA -0.313 54.635 54.840 0.180 0.000 0.869 88 L CB 0.327 42.360 42.059 -0.044 0.000 1.130 88 L HN 0.367 nan 8.230 nan 0.000 0.474 89 F N 4.120 124.281 119.950 0.353 0.000 2.540 89 F HA 0.816 5.338 4.527 -0.009 0.000 0.317 89 F C 0.222 176.381 175.800 0.598 0.000 1.104 89 F CA 0.155 58.392 58.000 0.395 0.000 0.913 89 F CB 1.950 41.094 39.000 0.239 0.000 1.170 89 F HN 0.610 nan 8.300 nan 0.000 0.450 90 G N 4.563 113.388 108.800 0.041 0.000 2.548 90 G HA2 0.323 4.278 3.960 -0.008 0.000 0.301 90 G HA3 0.323 4.278 3.960 -0.008 0.000 0.301 90 G C -1.575 173.412 174.900 0.146 0.000 1.349 90 G CA -0.984 44.304 45.100 0.313 0.000 0.792 90 G HN 0.643 nan 8.290 nan 0.000 0.481 91 I N 1.253 121.811 120.570 -0.020 0.000 2.683 91 I HA 0.048 4.214 4.170 -0.008 0.000 0.286 91 I C 1.067 177.035 176.117 -0.248 0.000 1.175 91 I CA 0.067 61.134 61.300 -0.389 0.000 1.429 91 I CB 1.028 38.745 38.000 -0.472 0.000 1.371 91 I HN 0.452 nan 8.210 nan 0.000 0.569 92 K N 5.425 125.670 120.400 -0.259 0.000 2.466 92 K HA 0.026 4.342 4.320 -0.008 0.000 0.278 92 K C 0.963 177.471 176.600 -0.152 0.000 1.048 92 K CA 0.992 57.191 56.287 -0.145 0.000 1.088 92 K CB 0.079 32.510 32.500 -0.115 0.000 0.884 92 K HN 0.948 nan 8.250 nan 0.000 0.478 93 G N 2.799 111.541 108.800 -0.097 0.000 2.159 93 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.256 93 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.256 93 G C -0.113 174.723 174.900 -0.107 0.000 0.977 93 G CA 0.487 45.532 45.100 -0.092 0.000 0.652 93 G HN 0.663 nan 8.290 nan 0.000 0.531 94 T N -0.661 113.814 114.554 -0.132 0.000 2.906 94 T HA 0.560 4.906 4.350 -0.008 0.000 0.295 94 T C -0.090 174.494 174.700 -0.193 0.000 1.075 94 T CA -0.659 61.350 62.100 -0.152 0.000 1.005 94 T CB 2.131 70.886 68.868 -0.188 0.000 1.136 94 T HN 0.124 nan 8.240 nan 0.000 0.498 95 E N 1.324 121.399 120.200 -0.207 0.000 2.368 95 E HA 0.307 4.653 4.350 -0.008 0.000 0.283 95 E C -0.817 175.415 176.600 -0.613 0.000 1.476 95 E CA -0.022 56.187 56.400 -0.317 0.000 1.786 95 E CB -0.053 29.595 29.700 -0.086 0.000 1.518 95 E HN 0.288 nan 8.360 nan 0.000 0.456 96 L N 1.430 122.239 121.223 -0.691 0.000 2.381 96 L HA 0.446 4.781 4.340 -0.008 0.000 0.274 96 L C -0.890 175.671 176.870 -0.514 0.000 0.988 96 L CA -0.940 53.597 54.840 -0.505 0.000 0.824 96 L CB 1.022 42.971 42.059 -0.185 0.000 1.263 96 L HN 0.176 nan 8.230 nan 0.000 0.410 97 Y N 1.400 121.870 120.300 0.283 0.000 2.420 97 Y HA 0.322 4.865 4.550 -0.010 0.000 0.334 97 Y C -0.046 176.167 175.900 0.521 0.000 1.094 97 Y CA -0.758 57.589 58.100 0.411 0.000 1.126 97 Y CB 1.471 40.179 38.460 0.414 0.000 1.217 97 Y HN 0.333 nan 8.280 nan 0.000 0.462 98 F N 4.222 124.523 119.950 0.585 0.000 2.538 98 F HA 0.054 4.579 4.527 -0.003 0.000 0.382 98 F C 0.125 176.250 175.800 0.542 0.000 1.069 98 F CA 0.398 58.618 58.000 0.367 0.000 1.138 98 F CB -0.116 38.960 39.000 0.126 0.000 1.068 98 F HN 0.518 nan 8.300 nan 0.000 0.556 99 N N 5.384 124.306 118.700 0.370 0.000 2.240 99 N HA 0.297 5.033 4.740 -0.008 0.000 0.302 99 N C -2.210 173.515 175.510 0.359 0.000 1.106 99 N CA -0.418 52.949 53.050 0.528 0.000 0.778 99 N CB 2.009 40.812 38.487 0.526 0.000 1.431 99 N HN 0.587 nan 8.380 nan 0.000 0.479 100 Y N 0.801 121.291 120.300 0.316 0.000 2.441 100 Y HA 0.515 5.066 4.550 0.003 0.000 0.334 100 Y C 0.307 176.055 175.900 -0.252 0.000 1.061 100 Y CA 0.263 58.377 58.100 0.024 0.000 1.032 100 Y CB 1.203 39.724 38.460 0.103 0.000 1.266 100 Y HN 0.741 nan 8.280 nan 0.000 0.441 101 G N 3.821 111.779 108.800 -1.403 0.000 2.480 101 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.193 101 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.193 101 G C -0.540 173.911 174.900 -0.748 0.000 1.004 101 G CA -0.453 43.712 45.100 -1.559 0.000 0.696 101 G HN 0.584 nan 8.290 nan 0.000 0.478 102 N N 1.298 119.892 118.700 -0.176 0.000 2.518 102 N HA 0.448 5.184 4.740 -0.008 0.000 0.283 102 N C 0.769 176.333 175.510 0.090 0.000 1.119 102 N CA -0.229 52.872 53.050 0.085 0.000 0.983 102 N CB 0.765 39.264 38.487 0.020 0.000 1.139 102 N HN 0.201 nan 8.380 nan 0.000 0.465 103 R N 1.230 121.761 120.500 0.051 0.000 3.758 103 R HA -0.220 4.116 4.340 -0.008 0.000 0.299 103 R C -0.276 176.059 176.300 0.059 0.000 1.182 103 R CA 0.534 56.665 56.100 0.053 0.000 0.809 103 R CB -2.225 28.116 30.300 0.068 0.000 1.249 103 R HN 0.872 nan 8.270 nan 0.000 0.497 104 Q N -1.401 118.396 119.800 -0.005 0.000 2.480 104 Q HA -0.249 4.086 4.340 -0.008 0.000 0.265 104 Q C -0.103 175.911 176.000 0.023 0.000 1.072 104 Q CA 1.686 57.481 55.803 -0.012 0.000 1.018 104 Q CB -0.651 28.094 28.738 0.011 0.000 1.433 104 Q HN 0.489 nan 8.270 nan 0.000 0.513 105 E N 1.005 121.235 120.200 0.050 0.000 2.152 105 E HA 0.111 4.456 4.350 -0.008 0.000 0.285 105 E C 0.469 177.084 176.600 0.024 0.000 1.043 105 E CA 0.073 56.516 56.400 0.070 0.000 0.839 105 E CB 0.775 30.569 29.700 0.157 0.000 1.069 105 E HN 0.120 nan 8.360 nan 0.000 0.399 106 K N 3.038 123.459 120.400 0.035 0.000 2.228 106 K HA -0.030 4.286 4.320 -0.008 0.000 0.202 106 K C 0.342 176.958 176.600 0.027 0.000 1.051 106 K CA 0.397 56.728 56.287 0.073 0.000 0.960 106 K CB -0.045 32.467 32.500 0.021 0.000 0.743 106 K HN 0.463 nan 8.250 nan 0.000 0.458 107 N N 0.592 119.258 118.700 -0.057 0.000 2.513 107 N HA 0.053 4.788 4.740 -0.008 0.000 0.274 107 N C -0.457 174.948 175.510 -0.175 0.000 1.189 107 N CA -0.358 52.615 53.050 -0.129 0.000 0.975 107 N CB 0.584 38.975 38.487 -0.159 0.000 1.157 107 N HN -0.153 nan 8.380 nan 0.000 0.465 108 I N 2.451 122.870 120.570 -0.252 0.000 2.648 108 I HA 0.053 4.219 4.170 -0.008 0.000 0.284 108 I C 0.487 176.372 176.117 -0.386 0.000 1.153 108 I CA 0.548 61.617 61.300 -0.386 0.000 1.426 108 I CB 0.089 37.633 38.000 -0.761 0.000 1.381 108 I HN 0.514 nan 8.210 nan 0.000 0.571 109 K N 5.774 125.958 120.400 -0.360 0.000 2.400 109 K HA 0.570 4.886 4.320 -0.008 0.000 0.246 109 K C -0.750 175.808 176.600 -0.070 0.000 0.995 109 K CA -0.950 55.124 56.287 -0.354 0.000 0.840 109 K CB 2.388 34.427 32.500 -0.769 0.000 1.293 109 K HN 0.392 nan 8.250 nan 0.000 0.445 110 L N 1.847 123.096 121.223 0.043 0.000 2.326 110 L HA 0.334 4.669 4.340 -0.008 0.000 0.278 110 L C -0.831 176.273 176.870 0.389 0.000 1.092 110 L CA -0.601 54.366 54.840 0.213 0.000 0.810 110 L CB 0.449 42.597 42.059 0.148 0.000 1.153 110 L HN 0.510 nan 8.230 nan 0.000 0.439 111 Y N 2.073 122.539 120.300 0.277 0.000 2.534 111 Y HA 0.225 4.770 4.550 -0.008 0.000 0.345 111 Y C 0.514 176.589 175.900 0.292 0.000 1.031 111 Y CA -1.064 57.247 58.100 0.351 0.000 1.022 111 Y CB 1.832 40.559 38.460 0.446 0.000 1.292 111 Y HN 0.454 nan 8.280 nan 0.000 0.459 112 K N 2.450 122.607 120.400 -0.405 0.000 2.155 112 K HA 0.111 4.426 4.320 -0.008 0.000 0.203 112 K C 0.746 177.300 176.600 -0.077 0.000 1.052 112 K CA 0.740 56.876 56.287 -0.252 0.000 0.948 112 K CB -0.181 32.144 32.500 -0.292 0.000 0.728 112 K HN 0.815 nan 8.250 nan 0.000 0.448 113 G N 0.732 109.308 108.800 -0.372 0.000 2.432 113 G HA2 0.014 3.969 3.960 -0.008 0.000 0.239 113 G HA3 0.014 3.969 3.960 -0.008 0.000 0.239 113 G C 0.170 175.270 174.900 0.334 0.000 1.291 113 G CA -0.230 44.939 45.100 0.115 0.000 0.863 113 G HN 0.242 nan 8.290 nan 0.000 0.560 114 S N 1.331 117.111 115.700 0.134 0.000 2.624 114 S HA 0.453 4.919 4.470 -0.008 0.000 0.246 114 S C 1.002 175.571 174.600 -0.052 0.000 1.072 114 S CA -0.109 58.033 58.200 -0.097 0.000 1.045 114 S CB 0.592 63.644 63.200 -0.247 0.000 0.851 114 S HN 0.882 nan 8.310 nan 0.000 0.480 115 G N 1.427 110.240 108.800 0.021 0.000 2.504 115 G HA2 0.432 4.387 3.960 -0.008 0.000 0.257 115 G HA3 0.432 4.387 3.960 -0.008 0.000 0.257 115 G C 0.843 175.715 174.900 -0.047 0.000 1.451 115 G CA -0.845 44.219 45.100 -0.060 0.000 1.059 115 G HN 0.355 nan 8.290 nan 0.000 0.550 116 L N -1.438 119.706 121.223 -0.133 0.000 2.187 116 L HA -0.074 4.262 4.340 -0.008 0.000 0.213 116 L C 2.394 179.340 176.870 0.127 0.000 1.100 116 L CA 0.770 55.574 54.840 -0.060 0.000 0.765 116 L CB -0.299 41.694 42.059 -0.111 0.000 0.904 116 L HN 0.443 nan 8.230 nan 0.000 0.437 117 W N -0.662 120.623 121.300 -0.025 0.000 3.047 117 W HA 0.083 4.726 4.660 -0.027 0.000 0.250 117 W C 1.982 178.597 176.519 0.160 0.000 1.314 117 W CA -0.139 57.228 57.345 0.038 0.000 1.540 117 W CB -0.782 28.751 29.460 0.122 0.000 1.127 117 W HN 0.013 nan 8.180 nan 0.000 0.679 118 S N -0.493 115.441 115.700 0.389 0.000 2.554 118 S HA 0.213 4.678 4.470 -0.008 0.000 0.226 118 S C 0.478 175.333 174.600 0.425 0.000 0.980 118 S CA -0.295 58.231 58.200 0.544 0.000 0.939 118 S CB 0.350 63.811 63.200 0.434 0.000 0.832 118 S HN 0.030 nan 8.310 nan 0.000 0.486 119 R N 0.578 121.116 120.500 0.063 0.000 2.393 119 R HA 0.505 4.840 4.340 -0.008 0.000 0.310 119 R C -1.657 174.454 176.300 -0.315 0.000 0.968 119 R CA -0.365 55.751 56.100 0.027 0.000 0.867 119 R CB 1.129 31.422 30.300 -0.013 0.000 1.124 119 R HN 0.190 nan 8.270 nan 0.000 0.450 120 W N 1.717 123.079 121.300 0.103 0.000 2.936 120 W HA 0.489 5.142 4.660 -0.012 0.000 0.338 120 W C -0.360 176.166 176.519 0.012 0.000 1.121 120 W CA -0.682 56.677 57.345 0.023 0.000 1.209 120 W CB 1.547 30.945 29.460 -0.102 0.000 1.420 120 W HN 0.226 nan 8.180 nan 0.000 0.516 121 K N 0.713 121.282 120.400 0.281 0.000 2.400 121 K HA 0.663 4.978 4.320 -0.008 0.000 0.246 121 K C -1.175 175.586 176.600 0.268 0.000 0.995 121 K CA -1.273 55.152 56.287 0.231 0.000 0.840 121 K CB 2.419 35.070 32.500 0.251 0.000 1.293 121 K HN 0.124 nan 8.250 nan 0.000 0.445 122 V N 2.709 122.719 119.914 0.159 0.000 2.439 122 V HA -0.033 4.083 4.120 -0.008 0.000 0.271 122 V C -0.360 175.875 176.094 0.235 0.000 1.040 122 V CA -0.118 62.287 62.300 0.174 0.000 1.002 122 V CB -0.401 31.418 31.823 -0.008 0.000 1.000 122 V HN 0.534 nan 8.190 nan 0.000 0.477 123 Y N 4.789 125.182 120.300 0.155 0.000 2.810 123 Y HA 0.315 4.861 4.550 -0.007 0.000 0.332 123 Y C 1.323 177.195 175.900 -0.046 0.000 1.243 123 Y CA 1.197 59.294 58.100 -0.005 0.000 1.537 123 Y CB 0.299 38.763 38.460 0.005 0.000 1.265 123 Y HN 0.917 nan 8.280 nan 0.000 0.572 124 G N 2.950 111.397 108.800 -0.588 0.000 2.175 124 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.244 124 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.244 124 G C 0.169 174.945 174.900 -0.206 0.000 0.982 124 G CA 0.436 45.260 45.100 -0.459 0.000 0.641 124 G HN 1.252 nan 8.290 nan 0.000 0.527 125 T N -3.510 110.978 114.554 -0.111 0.000 2.716 125 T HA 0.687 5.033 4.350 -0.008 0.000 0.286 125 T C 0.650 175.354 174.700 0.006 0.000 1.052 125 T CA 0.811 62.885 62.100 -0.044 0.000 1.024 125 T CB 1.642 70.496 68.868 -0.022 0.000 1.349 125 T HN 1.056 nan 8.240 nan 0.000 0.525 126 T N -1.604 112.958 114.554 0.013 0.000 3.266 126 T HA 0.377 4.723 4.350 -0.008 0.000 0.278 126 T C -0.798 173.923 174.700 0.034 0.000 1.010 126 T CA -0.560 61.562 62.100 0.037 0.000 0.909 126 T CB -0.366 68.515 68.868 0.022 0.000 1.122 126 T HN 0.536 nan 8.240 nan 0.000 0.536 127 D N 2.678 123.095 120.400 0.029 0.000 2.228 127 D HA 0.431 5.067 4.640 -0.008 0.000 0.247 127 D C -0.205 176.113 176.300 0.031 0.000 0.995 127 D CA -0.378 53.631 54.000 0.015 0.000 0.903 127 D CB 1.486 42.274 40.800 -0.020 0.000 1.205 127 D HN 0.471 nan 8.370 nan 0.000 0.459 128 D N -0.552 119.866 120.400 0.031 0.000 2.398 128 D HA 0.057 4.693 4.640 -0.008 0.000 0.247 128 D C 1.454 177.751 176.300 -0.005 0.000 1.227 128 D CA -0.516 53.519 54.000 0.058 0.000 0.980 128 D CB 0.797 41.664 40.800 0.111 0.000 1.106 128 D HN 0.198 nan 8.370 nan 0.000 0.493 129 L N -0.496 120.715 121.223 -0.020 0.000 2.187 129 L HA -0.153 4.183 4.340 -0.008 0.000 0.213 129 L C 2.086 178.999 176.870 0.071 0.000 1.100 129 L CA 0.818 55.604 54.840 -0.090 0.000 0.765 129 L CB -0.491 41.375 42.059 -0.322 0.000 0.904 129 L HN 0.530 nan 8.230 nan 0.000 0.437 130 c N -0.195 118.445 118.600 0.067 0.000 2.437 130 c HA -0.089 4.477 4.570 -0.008 0.000 0.283 130 c C 3.085 176.989 174.090 -0.311 0.000 1.424 130 c CA 0.904 57.100 56.329 -0.222 0.000 1.782 130 c CB -1.081 41.352 42.510 -0.129 0.000 1.833 130 c HN 0.686 nan 8.230 nan 0.000 0.532 131 S N 0.730 116.311 115.700 -0.199 0.000 2.442 131 S HA -0.079 4.387 4.470 -0.008 0.000 0.236 131 S C 1.672 176.124 174.600 -0.247 0.000 1.007 131 S CA 0.975 59.063 58.200 -0.187 0.000 0.965 131 S CB -0.316 62.810 63.200 -0.123 0.000 0.773 131 S HN 0.606 nan 8.310 nan 0.000 0.504 132 R N 1.192 121.489 120.500 -0.339 0.000 2.362 132 R HA 0.332 4.667 4.340 -0.008 0.000 0.227 132 R C 1.092 177.164 176.300 -0.380 0.000 0.905 132 R CA 0.454 56.356 56.100 -0.331 0.000 1.067 132 R CB 0.151 30.115 30.300 -0.560 0.000 1.078 132 R HN 0.521 nan 8.270 nan 0.000 0.516 133 G N -1.254 107.130 108.800 -0.694 0.000 2.583 133 G HA2 0.202 4.157 3.960 -0.008 0.000 0.280 133 G HA3 0.202 4.157 3.960 -0.008 0.000 0.280 133 G C 0.076 174.514 174.900 -0.769 0.000 1.376 133 G CA -0.386 44.062 45.100 -1.086 0.000 1.043 133 G HN 0.074 nan 8.290 nan 0.000 0.538 134 Y N -0.916 119.195 120.300 -0.314 0.000 2.476 134 Y HA 0.264 4.809 4.550 -0.008 0.000 0.283 134 Y C 1.722 177.529 175.900 -0.155 0.000 1.109 134 Y CA 0.258 58.266 58.100 -0.153 0.000 1.246 134 Y CB 0.481 38.904 38.460 -0.062 0.000 1.068 134 Y HN 0.357 nan 8.280 nan 0.000 0.552 135 E N 0.000 120.141 120.200 -0.098 0.000 2.725 135 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 135 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 135 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440