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 3evx_1_B DATA FIRST_RESID 5 DATA SEQUENCE ATRRVVSEIP VLKTNAGPRD RELWVQRLKE EYQSLIRYVE NNKNADNDWF DATA SEQUENCE RLESNKEGTR WFGKCWYIHD LLKYEFDIEF DIPITYPTTA PEIAVPELDG DATA SEQUENCE KTAKXYRGGK ICLTDHFKPL WARNVPKFGL AHLXALGLGP WLAVEIPDLI DATA SEQUENCE QKGVIQHK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.592 177.584 0.014 0.000 1.274 5 A CA 0.000 52.043 52.037 0.009 0.000 0.836 5 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 T N 0.205 114.766 114.554 0.012 0.000 3.009 6 T HA 0.050 4.262 4.350 -0.230 0.000 0.258 6 T C 1.859 176.568 174.700 0.016 0.000 1.063 6 T CA 1.215 63.323 62.100 0.013 0.000 1.139 6 T CB -0.172 68.702 68.868 0.010 0.000 0.890 6 T HN 0.512 nan 8.240 nan 0.000 0.471 7 R N 0.899 121.412 120.500 0.022 0.000 2.127 7 R HA -0.079 4.123 4.340 -0.230 0.000 0.238 7 R C 2.333 178.648 176.300 0.026 0.000 1.134 7 R CA 1.160 57.278 56.100 0.030 0.000 0.975 7 R CB -0.003 30.318 30.300 0.034 0.000 0.865 7 R HN 0.061 nan 8.270 nan 0.000 0.447 8 R N -0.114 120.400 120.500 0.025 0.000 2.081 8 R HA -0.069 4.132 4.340 -0.230 0.000 0.235 8 R C 2.171 178.489 176.300 0.030 0.000 1.131 8 R CA 1.219 57.336 56.100 0.028 0.000 0.960 8 R CB -0.829 29.488 30.300 0.030 0.000 0.856 8 R HN 0.075 nan 8.270 nan 0.000 0.436 9 V N -0.023 119.910 119.914 0.032 0.000 2.287 9 V HA -0.242 3.740 4.120 -0.230 0.000 0.248 9 V C 2.233 178.308 176.094 -0.031 0.000 1.053 9 V CA 1.902 64.226 62.300 0.040 0.000 1.027 9 V CB -0.484 31.382 31.823 0.071 0.000 0.646 9 V HN 0.103 nan 8.190 nan 0.000 0.447 10 V N 0.061 119.938 119.914 -0.061 0.000 2.469 10 V HA -0.261 3.721 4.120 -0.230 0.000 0.251 10 V C 2.494 178.577 176.094 -0.018 0.000 1.064 10 V CA 2.200 64.442 62.300 -0.097 0.000 1.066 10 V CB -0.915 30.881 31.823 -0.044 0.000 0.667 10 V HN 0.578 nan 8.190 nan 0.000 0.461 11 S N 0.115 115.825 115.700 0.017 0.000 2.368 11 S HA -0.233 4.099 4.470 -0.230 0.000 0.225 11 S C 1.806 176.425 174.600 0.032 0.000 1.030 11 S CA 1.652 59.874 58.200 0.037 0.000 0.999 11 S CB -0.331 62.890 63.200 0.035 0.000 0.844 11 S HN 0.750 nan 8.310 nan 0.000 0.459 12 E N 0.442 120.657 120.200 0.025 0.000 2.478 12 E HA 0.094 4.306 4.350 -0.230 0.000 0.198 12 E C -0.122 176.492 176.600 0.023 0.000 1.046 12 E CA 0.230 56.652 56.400 0.037 0.000 0.870 12 E CB -0.078 29.660 29.700 0.062 0.000 0.818 12 E HN 0.500 nan 8.360 nan 0.000 0.527 13 I N 3.800 124.349 120.570 -0.035 0.000 2.325 13 I HA 0.131 4.163 4.170 -0.230 0.000 0.291 13 I C -2.027 174.085 176.117 -0.008 0.000 1.019 13 I CA -2.409 58.826 61.300 -0.110 0.000 1.302 13 I CB 0.659 38.401 38.000 -0.429 0.000 1.401 13 I HN -0.204 nan 8.210 nan 0.000 0.485 14 P HA 0.027 nan 4.420 nan 0.000 0.267 14 P C -0.252 177.135 177.300 0.145 0.000 1.209 14 P CA -0.073 63.073 63.100 0.076 0.000 0.763 14 P CB 0.862 32.600 31.700 0.064 0.000 0.816 15 V N 2.935 122.937 119.914 0.146 0.000 2.881 15 V HA 0.270 4.252 4.120 -0.230 0.000 0.303 15 V C 0.267 176.410 176.094 0.081 0.000 1.070 15 V CA -0.709 61.677 62.300 0.143 0.000 1.074 15 V CB 0.319 32.175 31.823 0.055 0.000 1.012 15 V HN 0.232 nan 8.190 nan 0.000 0.482 16 L N 3.121 124.371 121.223 0.045 0.000 2.399 16 L HA 0.567 4.769 4.340 -0.230 0.000 0.266 16 L C 0.747 177.606 176.870 -0.019 0.000 1.114 16 L CA -0.001 54.851 54.840 0.020 0.000 0.804 16 L CB 1.008 43.078 42.059 0.018 0.000 1.146 16 L HN 0.821 nan 8.230 nan 0.000 0.451 17 K N 1.031 121.426 120.400 -0.008 0.000 2.826 17 K HA 0.250 4.432 4.320 -0.230 0.000 0.206 17 K C -0.832 175.763 176.600 -0.009 0.000 1.116 17 K CA 0.032 56.309 56.287 -0.017 0.000 1.045 17 K CB 0.882 33.377 32.500 -0.008 0.000 0.758 17 K HN 0.619 nan 8.250 nan 0.000 0.465 18 T N 0.586 115.138 114.554 -0.003 0.000 3.050 18 T HA 0.175 4.386 4.350 -0.230 0.000 0.310 18 T C -0.726 173.990 174.700 0.026 0.000 0.978 18 T CA -0.547 61.564 62.100 0.018 0.000 1.013 18 T CB 1.085 69.975 68.868 0.037 0.000 1.000 18 T HN 0.128 nan 8.240 nan 0.000 0.447 19 N N 2.412 121.124 118.700 0.019 0.000 2.482 19 N HA 0.547 5.149 4.740 -0.230 0.000 0.242 19 N C -0.534 175.021 175.510 0.074 0.000 1.100 19 N CA -0.225 52.836 53.050 0.019 0.000 0.946 19 N CB 0.176 38.656 38.487 -0.011 0.000 1.227 19 N HN 0.795 nan 8.380 nan 0.000 0.508 20 A N 1.885 124.793 122.820 0.146 0.000 2.594 20 A HA 0.746 4.928 4.320 -0.230 0.000 0.295 20 A C -0.221 177.580 177.584 0.361 0.000 1.071 20 A CA -0.711 51.464 52.037 0.231 0.000 0.685 20 A CB 1.279 20.446 19.000 0.279 0.000 1.285 20 A HN 0.563 nan 8.150 nan 0.000 0.405 21 G N -0.180 108.771 108.800 0.251 0.000 2.552 21 G HA2 0.665 4.487 3.960 -0.230 0.000 0.324 21 G HA3 0.665 4.487 3.960 -0.230 0.000 0.324 21 G C -2.026 172.693 174.900 -0.301 0.000 1.217 21 G CA -1.588 43.579 45.100 0.111 0.000 0.989 21 G HN 0.457 nan 8.290 nan 0.000 0.490 22 P HA -0.006 nan 4.420 nan 0.000 0.274 22 P C 0.499 177.343 177.300 -0.759 0.000 1.370 22 P CA 0.605 62.646 63.100 -1.764 0.000 0.760 22 P CB 0.235 31.220 31.700 -1.191 0.000 1.308 23 R N -0.583 119.708 120.500 -0.349 0.000 2.539 23 R HA 0.104 4.306 4.340 -0.230 0.000 0.342 23 R C 0.100 176.390 176.300 -0.016 0.000 0.941 23 R CA -0.040 55.975 56.100 -0.141 0.000 1.146 23 R CB 0.441 30.680 30.300 -0.103 0.000 1.541 23 R HN -0.162 nan 8.270 nan 0.000 0.525 24 D N 1.491 121.924 120.400 0.056 0.000 2.413 24 D HA 0.088 4.590 4.640 -0.230 0.000 0.237 24 D C 0.512 176.914 176.300 0.170 0.000 1.171 24 D CA 0.010 54.085 54.000 0.125 0.000 0.839 24 D CB 0.161 41.061 40.800 0.167 0.000 0.950 24 D HN 0.171 nan 8.370 nan 0.000 0.499 25 R N 0.169 120.765 120.500 0.159 0.000 3.691 25 R HA -0.381 3.821 4.340 -0.230 0.000 0.495 25 R C 1.664 178.084 176.300 0.201 0.000 0.244 25 R CA 2.124 58.324 56.100 0.166 0.000 1.515 25 R CB -1.112 29.250 30.300 0.104 0.000 0.879 25 R HN 0.157 nan 8.270 nan 0.000 0.595 26 E N 0.357 120.641 120.200 0.140 0.000 2.070 26 E HA -0.141 4.071 4.350 -0.230 0.000 0.197 26 E C 1.890 178.570 176.600 0.133 0.000 1.004 26 E CA 1.778 58.248 56.400 0.118 0.000 0.805 26 E CB -0.102 29.648 29.700 0.084 0.000 0.744 26 E HN 0.343 nan 8.360 nan 0.000 0.451 27 L N -0.101 121.214 121.223 0.154 0.000 2.156 27 L HA -0.125 4.076 4.340 -0.230 0.000 0.208 27 L C 2.233 179.242 176.870 0.232 0.000 1.095 27 L CA 1.365 56.300 54.840 0.159 0.000 0.770 27 L CB -1.352 40.794 42.059 0.145 0.000 0.914 27 L HN 0.526 nan 8.230 nan 0.000 0.439 28 W N 0.477 121.831 121.300 0.089 0.000 2.338 28 W HA -0.212 4.302 4.660 -0.243 0.000 0.304 28 W C 2.116 178.709 176.519 0.125 0.000 1.212 28 W CA 1.378 58.793 57.345 0.117 0.000 1.264 28 W CB 0.015 29.546 29.460 0.117 0.000 1.142 28 W HN -0.085 nan 8.180 nan 0.000 0.512 29 V N 1.308 121.263 119.914 0.069 0.000 2.255 29 V HA -0.400 3.582 4.120 -0.230 0.000 0.247 29 V C 2.571 178.621 176.094 -0.074 0.000 1.051 29 V CA 2.563 64.834 62.300 -0.049 0.000 1.018 29 V CB -1.305 30.553 31.823 0.059 0.000 0.641 29 V HN 0.301 nan 8.190 nan 0.000 0.445 30 Q N -0.170 119.628 119.800 -0.003 0.000 2.077 30 Q HA -0.331 3.871 4.340 -0.230 0.000 0.206 30 Q C 2.425 178.402 176.000 -0.039 0.000 0.989 30 Q CA 2.495 58.300 55.803 0.002 0.000 0.853 30 Q CB -0.135 28.622 28.738 0.033 0.000 0.907 30 Q HN 0.513 nan 8.270 nan 0.000 0.418 31 R N 0.213 120.671 120.500 -0.070 0.000 2.073 31 R HA -0.157 4.045 4.340 -0.230 0.000 0.234 31 R C 2.162 178.305 176.300 -0.262 0.000 1.134 31 R CA 1.312 57.347 56.100 -0.108 0.000 0.952 31 R CB -0.902 29.383 30.300 -0.026 0.000 0.850 31 R HN 0.348 nan 8.270 nan 0.000 0.433 32 L N 1.093 122.006 121.223 -0.516 0.000 2.013 32 L HA -0.181 4.021 4.340 -0.230 0.000 0.212 32 L C 1.794 178.554 176.870 -0.184 0.000 1.073 32 L CA 2.034 56.548 54.840 -0.543 0.000 0.753 32 L CB -0.528 41.191 42.059 -0.565 0.000 0.890 32 L HN 0.212 nan 8.230 nan 0.000 0.432 33 K N -0.742 119.673 120.400 0.024 0.000 2.063 33 K HA -0.203 3.979 4.320 -0.230 0.000 0.208 33 K C 1.973 178.644 176.600 0.118 0.000 1.048 33 K CA 1.777 58.175 56.287 0.185 0.000 0.928 33 K CB -0.247 32.314 32.500 0.102 0.000 0.713 33 K HN 0.417 nan 8.250 nan 0.000 0.442 34 E N 0.721 120.939 120.200 0.030 0.000 2.058 34 E HA -0.241 3.971 4.350 -0.230 0.000 0.194 34 E C 2.042 178.664 176.600 0.036 0.000 0.997 34 E CA 1.290 57.711 56.400 0.036 0.000 0.801 34 E CB 0.029 29.740 29.700 0.018 0.000 0.746 34 E HN 0.212 nan 8.360 nan 0.000 0.450 35 E N 0.045 120.221 120.200 -0.041 0.000 2.023 35 E HA -0.210 4.002 4.350 -0.230 0.000 0.196 35 E C 1.750 178.340 176.600 -0.017 0.000 1.003 35 E CA 1.432 57.784 56.400 -0.080 0.000 0.809 35 E CB -0.267 29.295 29.700 -0.230 0.000 0.755 35 E HN 0.309 nan 8.360 nan 0.000 0.449 36 Y N 0.711 121.086 120.300 0.125 0.000 2.165 36 Y HA -0.230 4.185 4.550 -0.224 0.000 0.286 36 Y C 2.495 178.447 175.900 0.088 0.000 1.155 36 Y CA 1.668 59.845 58.100 0.128 0.000 1.164 36 Y CB -0.619 37.895 38.460 0.091 0.000 0.978 36 Y HN 0.171 nan 8.280 nan 0.000 0.513 37 Q N -1.013 118.923 119.800 0.227 0.000 2.084 37 Q HA -0.194 4.008 4.340 -0.230 0.000 0.202 37 Q C 2.622 178.695 176.000 0.122 0.000 0.978 37 Q CA 1.765 57.655 55.803 0.144 0.000 0.844 37 Q CB -0.344 28.458 28.738 0.108 0.000 0.898 37 Q HN 0.336 nan 8.270 nan 0.000 0.426 38 S N 0.107 115.875 115.700 0.112 0.000 2.368 38 S HA -0.063 4.269 4.470 -0.230 0.000 0.224 38 S C 1.831 176.512 174.600 0.135 0.000 1.029 38 S CA 0.695 58.952 58.200 0.095 0.000 0.988 38 S CB -0.112 63.135 63.200 0.077 0.000 0.838 38 S HN 0.253 nan 8.310 nan 0.000 0.462 39 L N 1.277 122.600 121.223 0.166 0.000 1.994 39 L HA -0.143 4.059 4.340 -0.230 0.000 0.208 39 L C 2.376 179.356 176.870 0.184 0.000 1.071 39 L CA 1.638 56.622 54.840 0.240 0.000 0.745 39 L CB -0.790 41.419 42.059 0.250 0.000 0.892 39 L HN 0.469 nan 8.230 nan 0.000 0.431 40 I N -2.165 118.486 120.570 0.135 0.000 2.163 40 I HA -0.276 3.756 4.170 -0.230 0.000 0.243 40 I C 2.639 178.794 176.117 0.063 0.000 1.085 40 I CA 1.600 62.940 61.300 0.065 0.000 1.347 40 I CB -0.642 37.396 38.000 0.063 0.000 1.044 40 I HN 0.072 nan 8.210 nan 0.000 0.408 41 R N -0.082 120.478 120.500 0.099 0.000 2.091 41 R HA -0.211 3.990 4.340 -0.230 0.000 0.238 41 R C 2.456 178.849 176.300 0.155 0.000 1.136 41 R CA 2.263 58.424 56.100 0.101 0.000 0.959 41 R CB -1.025 29.332 30.300 0.096 0.000 0.856 41 R HN 0.625 nan 8.270 nan 0.000 0.437 42 Y N 1.246 121.569 120.300 0.038 0.000 2.128 42 Y HA -0.272 4.101 4.550 -0.296 0.000 0.284 42 Y C 2.261 178.205 175.900 0.073 0.000 1.154 42 Y CA 1.166 59.306 58.100 0.066 0.000 1.149 42 Y CB 0.001 38.518 38.460 0.096 0.000 0.976 42 Y HN -0.213 nan 8.280 nan 0.000 0.505 43 V N 0.824 120.678 119.914 -0.099 0.000 2.332 43 V HA -0.292 3.690 4.120 -0.230 0.000 0.248 43 V C 2.242 178.257 176.094 -0.132 0.000 1.055 43 V CA 2.114 64.232 62.300 -0.302 0.000 1.038 43 V CB -0.613 31.001 31.823 -0.348 0.000 0.651 43 V HN 0.437 nan 8.190 nan 0.000 0.450 44 E N 0.443 120.623 120.200 -0.034 0.000 2.077 44 E HA -0.163 4.049 4.350 -0.230 0.000 0.193 44 E C 2.141 178.762 176.600 0.034 0.000 0.989 44 E CA 1.114 57.516 56.400 0.003 0.000 0.800 44 E CB -0.524 29.190 29.700 0.023 0.000 0.746 44 E HN 0.616 nan 8.360 nan 0.000 0.452 45 N N 1.443 120.188 118.700 0.075 0.000 2.166 45 N HA -0.123 4.479 4.740 -0.230 0.000 0.186 45 N C 1.485 177.056 175.510 0.101 0.000 1.019 45 N CA 0.773 53.886 53.050 0.106 0.000 0.856 45 N CB -0.472 38.116 38.487 0.167 0.000 0.993 45 N HN 0.166 nan 8.380 nan 0.000 0.426 46 N N 1.302 120.047 118.700 0.074 0.000 2.120 46 N HA -0.078 4.523 4.740 -0.230 0.000 0.188 46 N C 1.559 177.113 175.510 0.074 0.000 1.024 46 N CA 0.877 53.976 53.050 0.082 0.000 0.852 46 N CB -0.129 38.364 38.487 0.009 0.000 1.003 46 N HN 0.391 nan 8.380 nan 0.000 0.424 47 K N 0.615 121.036 120.400 0.036 0.000 2.057 47 K HA 0.029 4.211 4.320 -0.230 0.000 0.206 47 K C 1.443 178.075 176.600 0.053 0.000 1.050 47 K CA 0.792 57.108 56.287 0.048 0.000 0.935 47 K CB -0.080 32.435 32.500 0.024 0.000 0.715 47 K HN 0.184 nan 8.250 nan 0.000 0.439 48 N N 0.987 119.716 118.700 0.049 0.000 2.205 48 N HA -0.143 4.459 4.740 -0.230 0.000 0.186 48 N C 1.309 176.852 175.510 0.055 0.000 1.015 48 N CA 1.219 54.298 53.050 0.048 0.000 0.862 48 N CB -0.080 38.435 38.487 0.048 0.000 0.986 48 N HN 0.168 nan 8.380 nan 0.000 0.429 49 A N 0.333 123.195 122.820 0.069 0.000 2.379 49 A HA 0.082 4.264 4.320 -0.230 0.000 0.236 49 A C 0.139 177.767 177.584 0.073 0.000 1.272 49 A CA -0.079 52.000 52.037 0.071 0.000 0.886 49 A CB -0.071 18.981 19.000 0.087 0.000 0.962 49 A HN 0.162 nan 8.150 nan 0.000 0.504 50 D N -0.866 119.580 120.400 0.076 0.000 2.697 50 D HA -0.205 4.297 4.640 -0.230 0.000 0.238 50 D C -0.085 176.280 176.300 0.108 0.000 1.152 50 D CA 1.377 55.428 54.000 0.084 0.000 0.666 50 D CB -1.477 39.360 40.800 0.062 0.000 1.037 50 D HN 0.540 nan 8.370 nan 0.000 0.423 51 N N 0.488 119.272 118.700 0.141 0.000 2.547 51 N HA 0.084 4.686 4.740 -0.230 0.000 0.285 51 N C -1.299 174.381 175.510 0.284 0.000 1.600 51 N CA -0.481 52.681 53.050 0.187 0.000 0.872 51 N CB 0.528 39.109 38.487 0.157 0.000 1.412 51 N HN 0.126 nan 8.380 nan 0.000 0.489 52 D N 1.049 121.590 120.400 0.236 0.000 2.363 52 D HA -0.036 4.465 4.640 -0.230 0.000 0.263 52 D C 0.575 176.980 176.300 0.176 0.000 1.258 52 D CA 0.009 54.116 54.000 0.178 0.000 0.907 52 D CB 0.165 41.111 40.800 0.244 0.000 1.107 52 D HN 0.479 nan 8.370 nan 0.000 0.495 53 W N 4.983 126.036 121.300 -0.412 0.000 2.714 53 W HA 0.253 4.707 4.660 -0.345 0.000 0.353 53 W C -0.856 174.755 176.519 -1.512 0.000 0.999 53 W CA -0.798 55.889 57.345 -1.097 0.000 1.629 53 W CB -1.037 28.175 29.460 -0.415 0.000 1.106 53 W HN 0.194 nan 8.180 nan 0.000 0.545 54 F N 0.709 119.570 119.950 -1.816 0.000 2.773 54 F HA 0.800 5.332 4.527 0.007 0.000 0.314 54 F C -1.109 174.396 175.800 -0.492 0.000 1.160 54 F CA -1.498 55.773 58.000 -1.215 0.000 0.920 54 F CB 0.765 38.996 39.000 -1.281 0.000 1.323 54 F HN -0.311 nan 8.300 nan 0.000 0.457 55 R N 2.142 122.507 120.500 -0.224 0.000 2.564 55 R HA 0.696 4.898 4.340 -0.230 0.000 0.284 55 R C -2.298 174.057 176.300 0.092 0.000 1.031 55 R CA -0.882 55.124 56.100 -0.156 0.000 0.904 55 R CB 2.216 32.560 30.300 0.074 0.000 1.199 55 R HN 0.858 nan 8.270 nan 0.000 0.443 56 L N 1.828 123.111 121.223 0.099 0.000 2.410 56 L HA 0.486 4.688 4.340 -0.230 0.000 0.270 56 L C -0.569 176.386 176.870 0.141 0.000 0.983 56 L CA -0.094 54.874 54.840 0.214 0.000 0.822 56 L CB 1.897 44.206 42.059 0.417 0.000 1.285 56 L HN 0.588 nan 8.230 nan 0.000 0.409 57 E N 1.543 121.677 120.200 -0.110 0.000 2.393 57 E HA 0.813 5.025 4.350 -0.230 0.000 0.265 57 E C -1.251 174.920 176.600 -0.714 0.000 0.941 57 E CA -0.817 55.380 56.400 -0.338 0.000 0.801 57 E CB 2.225 31.609 29.700 -0.527 0.000 1.313 57 E HN 0.600 nan 8.360 nan 0.000 0.435 58 S N -0.022 115.181 115.700 -0.827 0.000 2.720 58 S HA 0.459 4.791 4.470 -0.230 0.000 0.287 58 S C -0.579 173.744 174.600 -0.462 0.000 1.168 58 S CA -1.024 56.529 58.200 -1.079 0.000 0.832 58 S CB 1.044 62.954 63.200 -2.150 0.000 1.166 58 S HN 0.591 nan 8.310 nan 0.000 0.493 59 N N 0.570 119.098 118.700 -0.287 0.000 2.418 59 N HA 0.348 4.950 4.740 -0.230 0.000 0.283 59 N C 0.587 176.048 175.510 -0.081 0.000 1.267 59 N CA -0.706 52.314 53.050 -0.051 0.000 0.975 59 N CB -0.124 38.361 38.487 -0.003 0.000 1.167 59 N HN 0.738 nan 8.380 nan 0.000 0.581 60 K N -0.098 120.292 120.400 -0.016 0.000 2.044 60 K HA -0.185 3.997 4.320 -0.230 0.000 0.210 60 K C 1.385 178.018 176.600 0.054 0.000 1.049 60 K CA 2.056 58.347 56.287 0.008 0.000 0.927 60 K CB -0.197 32.313 32.500 0.018 0.000 0.713 60 K HN 0.634 nan 8.250 nan 0.000 0.443 61 E N -0.824 119.425 120.200 0.082 0.000 2.358 61 E HA 0.014 4.226 4.350 -0.230 0.000 0.195 61 E C 0.872 177.696 176.600 0.372 0.000 1.010 61 E CA 0.450 56.969 56.400 0.199 0.000 0.856 61 E CB 0.266 30.055 29.700 0.148 0.000 0.795 61 E HN 0.482 nan 8.360 nan 0.000 0.504 62 G N 1.541 110.434 108.800 0.156 0.000 2.149 62 G HA2 -0.311 3.511 3.960 -0.230 0.000 0.235 62 G HA3 -0.311 3.511 3.960 -0.230 0.000 0.235 62 G C 0.939 176.091 174.900 0.421 0.000 1.018 62 G CA 0.727 45.916 45.100 0.149 0.000 0.728 62 G HN 0.410 nan 8.290 nan 0.000 0.508 63 T N -3.337 111.322 114.554 0.176 0.000 3.014 63 T HA 0.474 4.686 4.350 -0.230 0.000 0.250 63 T C 0.899 175.682 174.700 0.137 0.000 1.060 63 T CA 0.492 62.694 62.100 0.170 0.000 1.040 63 T CB 0.626 69.518 68.868 0.039 0.000 0.971 63 T HN 0.355 nan 8.240 nan 0.000 0.497 64 R N 0.122 120.600 120.500 -0.037 0.000 2.561 64 R HA 0.617 4.819 4.340 -0.230 0.000 0.297 64 R C -1.985 174.150 176.300 -0.274 0.000 0.969 64 R CA -0.469 55.615 56.100 -0.027 0.000 0.879 64 R CB 1.254 31.564 30.300 0.017 0.000 1.178 64 R HN 0.315 nan 8.270 nan 0.000 0.445 65 W N 4.354 125.447 121.300 -0.344 0.000 2.736 65 W HA 0.585 5.146 4.660 -0.166 0.000 0.335 65 W C -0.705 175.602 176.519 -0.353 0.000 1.059 65 W CA -0.535 56.474 57.345 -0.560 0.000 1.226 65 W CB 1.073 29.824 29.460 -1.182 0.000 1.416 65 W HN 0.461 nan 8.180 nan 0.000 0.505 66 F N 0.488 120.417 119.950 -0.035 0.000 2.664 66 F HA 1.018 5.412 4.527 -0.222 0.000 0.317 66 F C 0.150 176.017 175.800 0.111 0.000 1.108 66 F CA -1.227 56.785 58.000 0.020 0.000 0.957 66 F CB 1.386 40.388 39.000 0.003 0.000 1.365 66 F HN 0.684 nan 8.300 nan 0.000 0.475 67 G N 0.702 109.691 108.800 0.316 0.000 2.360 67 G HA2 0.504 4.326 3.960 -0.230 0.000 0.276 67 G HA3 0.504 4.326 3.960 -0.230 0.000 0.276 67 G C -2.284 172.793 174.900 0.295 0.000 1.256 67 G CA -0.686 44.568 45.100 0.256 0.000 0.890 67 G HN 1.061 nan 8.290 nan 0.000 0.486 68 K N -1.890 118.695 120.400 0.309 0.000 2.555 68 K HA 0.754 4.936 4.320 -0.230 0.000 0.279 68 K C -0.734 176.105 176.600 0.399 0.000 0.986 68 K CA -0.669 55.838 56.287 0.366 0.000 0.880 68 K CB 1.751 34.473 32.500 0.369 0.000 1.474 68 K HN 1.628 nan 8.250 nan 0.000 0.433 69 C N -1.384 118.196 119.300 0.467 0.000 2.994 69 C HA 0.917 5.239 4.460 -0.230 0.000 0.304 69 C C -1.569 173.815 174.990 0.657 0.000 1.273 69 C CA -0.661 58.587 59.018 0.382 0.000 1.537 69 C CB -0.163 27.846 27.740 0.448 0.000 2.001 69 C HN 1.093 nan 8.230 nan 0.000 0.471 70 W N 0.054 121.690 121.300 0.560 0.000 3.083 70 W HA 0.737 5.283 4.660 -0.190 0.000 0.333 70 W C -1.837 175.044 176.519 0.603 0.000 1.217 70 W CA -1.409 56.257 57.345 0.534 0.000 1.170 70 W CB 0.769 30.436 29.460 0.345 0.000 1.437 70 W HN 0.930 nan 8.180 nan 0.000 0.557 71 Y N 2.485 123.179 120.300 0.657 0.000 2.421 71 Y HA 0.630 5.038 4.550 -0.237 0.000 0.339 71 Y C -1.067 175.152 175.900 0.532 0.000 0.996 71 Y CA -1.631 56.745 58.100 0.461 0.000 1.046 71 Y CB 1.426 40.081 38.460 0.325 0.000 1.226 71 Y HN 0.503 nan 8.280 nan 0.000 0.445 72 I N 6.718 127.290 120.570 0.003 0.000 2.315 72 I HA 0.219 4.251 4.170 -0.230 0.000 0.291 72 I C -0.708 175.355 176.117 -0.091 0.000 1.006 72 I CA -0.447 60.914 61.300 0.101 0.000 1.265 72 I CB 0.695 38.736 38.000 0.069 0.000 1.387 72 I HN 0.592 nan 8.210 nan 0.000 0.475 73 H N 7.500 126.675 119.070 0.174 0.000 2.708 73 H HA 0.155 4.572 4.556 -0.232 0.000 0.320 73 H C -0.833 174.601 175.328 0.176 0.000 0.991 73 H CA -0.355 55.795 56.048 0.170 0.000 1.243 73 H CB 1.105 31.035 29.762 0.280 0.000 1.446 73 H HN 0.633 nan 8.280 nan 0.000 0.502 74 D N 6.692 126.997 120.400 -0.159 0.000 2.705 74 D HA -0.208 4.294 4.640 -0.230 0.000 0.240 74 D C 1.428 177.747 176.300 0.031 0.000 1.137 74 D CA 1.146 55.117 54.000 -0.048 0.000 0.677 74 D CB -1.097 39.731 40.800 0.047 0.000 1.049 74 D HN 0.848 nan 8.370 nan 0.000 0.427 75 L N -4.423 116.808 121.223 0.013 0.000 4.733 75 L HA -0.326 3.875 4.340 -0.230 0.000 0.388 75 L C 1.076 177.962 176.870 0.027 0.000 0.773 75 L CA 1.293 56.141 54.840 0.014 0.000 2.353 75 L CB -1.228 40.827 42.059 -0.007 0.000 1.139 75 L HN 0.304 nan 8.230 nan 0.000 0.635 76 L N 1.348 122.606 121.223 0.057 0.000 2.439 76 L HA 0.199 4.400 4.340 -0.230 0.000 0.269 76 L C 0.710 177.662 176.870 0.136 0.000 1.179 76 L CA 0.396 55.206 54.840 -0.050 0.000 0.828 76 L CB 0.771 42.695 42.059 -0.224 0.000 1.106 76 L HN 0.041 nan 8.230 nan 0.000 0.467 77 K N 2.565 123.005 120.400 0.066 0.000 2.293 77 K HA 0.339 4.521 4.320 -0.230 0.000 0.267 77 K C -1.638 175.106 176.600 0.240 0.000 1.010 77 K CA -0.494 55.935 56.287 0.237 0.000 0.875 77 K CB 0.725 33.286 32.500 0.101 0.000 1.106 77 K HN 0.325 nan 8.250 nan 0.000 0.450 78 Y N 2.364 122.898 120.300 0.391 0.000 2.369 78 Y HA 0.215 4.625 4.550 -0.233 0.000 0.337 78 Y C 0.140 176.125 175.900 0.140 0.000 0.961 78 Y CA -0.670 57.575 58.100 0.241 0.000 1.186 78 Y CB 1.514 40.251 38.460 0.462 0.000 1.139 78 Y HN 0.560 nan 8.280 nan 0.000 0.494 79 E N 3.157 123.296 120.200 -0.101 0.000 2.214 79 E HA 0.594 4.806 4.350 -0.230 0.000 0.274 79 E C -1.709 174.600 176.600 -0.484 0.000 0.977 79 E CA -0.617 55.785 56.400 0.003 0.000 0.827 79 E CB 0.992 30.717 29.700 0.043 0.000 1.130 79 E HN 0.463 nan 8.360 nan 0.000 0.394 80 F N 1.603 121.748 119.950 0.326 0.000 2.581 80 F HA 0.250 4.636 4.527 -0.235 0.000 0.311 80 F C -0.209 175.733 175.800 0.236 0.000 1.113 80 F CA -1.074 57.077 58.000 0.252 0.000 0.935 80 F CB 1.605 40.757 39.000 0.253 0.000 1.232 80 F HN 0.249 nan 8.300 nan 0.000 0.445 81 D N 4.174 124.772 120.400 0.330 0.000 2.382 81 D HA 0.424 4.926 4.640 -0.230 0.000 0.245 81 D C -0.109 176.350 176.300 0.266 0.000 1.120 81 D CA 0.408 54.568 54.000 0.267 0.000 0.890 81 D CB 1.498 42.413 40.800 0.192 0.000 1.201 81 D HN 0.540 nan 8.370 nan 0.000 0.433 82 I N -1.844 118.884 120.570 0.263 0.000 2.934 82 I HA 0.645 4.677 4.170 -0.230 0.000 0.306 82 I C -0.680 175.590 176.117 0.255 0.000 1.110 82 I CA -0.870 60.576 61.300 0.243 0.000 1.019 82 I CB 2.679 40.832 38.000 0.255 0.000 1.227 82 I HN 0.325 nan 8.210 nan 0.000 0.434 83 E N 3.345 123.700 120.200 0.258 0.000 2.416 83 E HA 0.659 4.871 4.350 -0.230 0.000 0.280 83 E C -1.724 175.062 176.600 0.309 0.000 1.055 83 E CA -0.799 55.728 56.400 0.212 0.000 0.825 83 E CB 2.531 32.332 29.700 0.167 0.000 1.312 83 E HN 0.776 nan 8.360 nan 0.000 0.452 84 F N -1.341 118.700 119.950 0.151 0.000 2.765 84 F HA 0.510 4.957 4.527 -0.134 0.000 0.313 84 F C -2.132 173.761 175.800 0.154 0.000 1.136 84 F CA -1.124 56.928 58.000 0.087 0.000 0.952 84 F CB 0.997 39.995 39.000 -0.003 0.000 1.268 84 F HN 0.193 nan 8.300 nan 0.000 0.441 85 D N 2.648 123.213 120.400 0.274 0.000 2.185 85 D HA 0.436 4.938 4.640 -0.230 0.000 0.247 85 D C -0.163 176.273 176.300 0.227 0.000 1.027 85 D CA -0.254 53.867 54.000 0.203 0.000 0.861 85 D CB 2.491 43.356 40.800 0.108 0.000 1.202 85 D HN 0.457 nan 8.370 nan 0.000 0.453 86 I N 2.952 123.640 120.570 0.196 0.000 2.436 86 I HA 0.150 4.182 4.170 -0.230 0.000 0.289 86 I C -1.976 174.159 176.117 0.030 0.000 1.083 86 I CA -1.772 59.571 61.300 0.072 0.000 1.372 86 I CB -0.232 37.809 38.000 0.069 0.000 1.408 86 I HN -0.036 nan 8.210 nan 0.000 0.516 87 P HA 0.115 nan 4.420 nan 0.000 0.272 87 P C 1.092 178.419 177.300 0.045 0.000 1.223 87 P CA -0.378 62.750 63.100 0.047 0.000 0.784 87 P CB 0.989 32.726 31.700 0.062 0.000 0.923 88 I N 2.097 122.671 120.570 0.006 0.000 2.567 88 I HA -0.179 3.853 4.170 -0.230 0.000 0.257 88 I C 1.371 177.502 176.117 0.022 0.000 1.184 88 I CA 1.950 63.239 61.300 -0.020 0.000 1.451 88 I CB -0.791 37.194 38.000 -0.025 0.000 1.089 88 I HN 0.353 nan 8.210 nan 0.000 0.441 89 T N -2.511 112.077 114.554 0.057 0.000 3.144 89 T HA 0.024 4.235 4.350 -0.230 0.000 0.249 89 T C 0.606 175.381 174.700 0.125 0.000 1.089 89 T CA -0.270 61.871 62.100 0.068 0.000 0.989 89 T CB -0.888 68.007 68.868 0.044 0.000 0.992 89 T HN 0.252 nan 8.240 nan 0.000 0.540 90 Y N 4.018 124.348 120.300 0.049 0.000 2.457 90 Y HA 0.252 4.662 4.550 -0.234 0.000 0.341 90 Y C -1.535 174.464 175.900 0.165 0.000 1.240 90 Y CA -1.953 56.226 58.100 0.131 0.000 1.437 90 Y CB 1.147 39.696 38.460 0.148 0.000 1.328 90 Y HN -0.063 nan 8.280 nan 0.000 0.588 91 P HA -0.015 nan 4.420 nan 0.000 0.249 91 P C 0.559 177.764 177.300 -0.159 0.000 1.229 91 P CA 0.881 63.375 63.100 -1.009 0.000 0.788 91 P CB 0.158 31.372 31.700 -0.809 0.000 1.072 92 T N -1.043 113.501 114.554 -0.015 0.000 3.035 92 T HA -0.002 4.210 4.350 -0.230 0.000 0.268 92 T C 0.718 175.525 174.700 0.178 0.000 1.109 92 T CA 1.188 63.345 62.100 0.094 0.000 1.119 92 T CB -0.405 68.486 68.868 0.039 0.000 0.900 92 T HN 0.165 nan 8.240 nan 0.000 0.503 93 T N 2.370 117.013 114.554 0.149 0.000 2.833 93 T HA 0.660 4.872 4.350 -0.230 0.000 0.297 93 T C -0.034 174.692 174.700 0.044 0.000 1.015 93 T CA -0.808 61.330 62.100 0.062 0.000 0.963 93 T CB 1.351 70.254 68.868 0.060 0.000 0.955 93 T HN 0.269 nan 8.240 nan 0.000 0.449 94 A N 5.433 127.996 122.820 -0.430 0.000 2.483 94 A HA 0.549 4.731 4.320 -0.230 0.000 0.238 94 A C -2.178 175.222 177.584 -0.307 0.000 1.070 94 A CA -0.883 50.716 52.037 -0.730 0.000 0.770 94 A CB -0.292 17.749 19.000 -1.598 0.000 1.008 94 A HN 0.474 nan 8.150 nan 0.000 0.497 95 P HA 0.270 nan 4.420 nan 0.000 0.275 95 P C -0.625 176.499 177.300 -0.293 0.000 1.266 95 P CA -0.337 62.623 63.100 -0.233 0.000 0.793 95 P CB 0.498 32.020 31.700 -0.295 0.000 1.074 96 E N 0.446 120.539 120.200 -0.177 0.000 2.055 96 E HA 0.272 4.484 4.350 -0.230 0.000 0.274 96 E C -0.283 176.235 176.600 -0.138 0.000 0.949 96 E CA -0.374 55.919 56.400 -0.177 0.000 0.775 96 E CB 0.191 29.816 29.700 -0.125 0.000 1.097 96 E HN 0.312 nan 8.360 nan 0.000 0.404 97 I N 2.417 122.833 120.570 -0.258 0.000 2.692 97 I HA 0.218 4.249 4.170 -0.230 0.000 0.284 97 I C 0.308 176.347 176.117 -0.130 0.000 1.159 97 I CA 0.138 61.320 61.300 -0.197 0.000 1.423 97 I CB 0.805 38.617 38.000 -0.314 0.000 1.380 97 I HN 0.447 nan 8.210 nan 0.000 0.580 98 A N 5.459 128.266 122.820 -0.021 0.000 2.488 98 A HA 0.607 4.788 4.320 -0.230 0.000 0.298 98 A C -1.127 176.455 177.584 -0.003 0.000 1.044 98 A CA -0.485 51.525 52.037 -0.044 0.000 0.693 98 A CB 2.005 21.015 19.000 0.017 0.000 1.272 98 A HN 0.474 nan 8.150 nan 0.000 0.402 99 V N 5.319 125.198 119.914 -0.058 0.000 2.289 99 V HA 0.400 4.382 4.120 -0.230 0.000 0.272 99 V C -1.970 174.157 176.094 0.056 0.000 1.026 99 V CA -1.778 60.538 62.300 0.027 0.000 0.807 99 V CB 1.272 33.085 31.823 -0.016 0.000 1.044 99 V HN 0.693 nan 8.190 nan 0.000 0.443 100 P HA -0.220 nan 4.420 nan 0.000 0.217 100 P C 1.430 178.792 177.300 0.103 0.000 1.158 100 P CA 1.852 65.003 63.100 0.084 0.000 0.887 100 P CB 0.340 32.093 31.700 0.087 0.000 0.792 101 E N -0.892 119.401 120.200 0.155 0.000 2.130 101 E HA -0.169 4.043 4.350 -0.230 0.000 0.196 101 E C 1.745 178.448 176.600 0.172 0.000 0.998 101 E CA 0.932 57.446 56.400 0.189 0.000 0.806 101 E CB -0.537 29.349 29.700 0.311 0.000 0.738 101 E HN 0.297 nan 8.360 nan 0.000 0.459 102 L N 0.915 122.226 121.223 0.146 0.000 2.558 102 L HA 0.028 4.230 4.340 -0.230 0.000 0.225 102 L C 0.740 177.658 176.870 0.079 0.000 1.128 102 L CA -0.371 54.532 54.840 0.106 0.000 0.868 102 L CB -0.173 41.933 42.059 0.078 0.000 1.006 102 L HN 0.029 nan 8.230 nan 0.000 0.454 103 D N 1.669 122.110 120.400 0.067 0.000 2.658 103 D HA -0.007 4.495 4.640 -0.230 0.000 0.230 103 D C 1.243 177.573 176.300 0.050 0.000 1.118 103 D CA 1.359 55.390 54.000 0.051 0.000 0.848 103 D CB 0.592 41.421 40.800 0.048 0.000 1.160 103 D HN 0.344 nan 8.370 nan 0.000 0.497 104 G N 3.916 112.742 108.800 0.042 0.000 2.221 104 G HA2 -0.308 3.514 3.960 -0.230 0.000 0.265 104 G HA3 -0.308 3.514 3.960 -0.230 0.000 0.265 104 G C 0.713 175.634 174.900 0.034 0.000 1.041 104 G CA 0.633 45.753 45.100 0.034 0.000 0.807 104 G HN 0.629 nan 8.290 nan 0.000 0.502 105 K N -0.889 119.535 120.400 0.040 0.000 2.483 105 K HA 0.306 4.488 4.320 -0.230 0.000 0.206 105 K C 0.294 176.905 176.600 0.018 0.000 1.086 105 K CA 0.531 56.838 56.287 0.033 0.000 1.052 105 K CB 1.458 33.986 32.500 0.047 0.000 0.904 105 K HN 0.393 nan 8.250 nan 0.000 0.557 106 T N -0.969 113.600 114.554 0.025 0.000 3.798 106 T HA 0.337 4.548 4.350 -0.230 0.000 0.339 106 T C 0.597 175.305 174.700 0.014 0.000 0.967 106 T CA 0.004 62.109 62.100 0.009 0.000 1.046 106 T CB 1.238 70.116 68.868 0.017 0.000 1.092 106 T HN 0.085 nan 8.240 nan 0.000 0.465 107 A N 5.039 127.849 122.820 -0.018 0.000 1.929 107 A HA -0.079 4.103 4.320 -0.230 0.000 0.221 107 A C 1.293 178.852 177.584 -0.040 0.000 1.211 107 A CA 1.617 53.634 52.037 -0.033 0.000 0.657 107 A CB -0.659 18.315 19.000 -0.044 0.000 0.827 107 A HN 0.825 nan 8.150 nan 0.000 0.462 111 R N 0.599 121.236 120.500 0.229 0.000 2.590 111 R HA 0.427 4.629 4.340 -0.230 0.000 0.274 111 R C 0.883 177.226 176.300 0.072 0.000 1.061 111 R CA 1.360 57.525 56.100 0.109 0.000 1.081 111 R CB -0.024 30.329 30.300 0.088 0.000 0.984 111 R HN 0.979 nan 8.270 nan 0.000 0.448 112 G N 1.376 110.205 108.800 0.048 0.000 2.162 112 G HA2 -0.230 3.592 3.960 -0.230 0.000 0.260 112 G HA3 -0.230 3.592 3.960 -0.230 0.000 0.260 112 G C 0.830 175.748 174.900 0.029 0.000 0.976 112 G CA 0.504 45.624 45.100 0.034 0.000 0.655 112 G HN 1.475 nan 8.290 nan 0.000 0.533 113 G N -1.054 107.764 108.800 0.029 0.000 2.141 113 G HA2 -0.246 3.576 3.960 -0.230 0.000 0.242 113 G HA3 -0.246 3.576 3.960 -0.230 0.000 0.242 113 G C 0.274 175.143 174.900 -0.052 0.000 0.982 113 G CA 0.932 46.031 45.100 -0.003 0.000 0.662 113 G HN 0.966 nan 8.290 nan 0.000 0.527 114 K N 0.500 120.896 120.400 -0.008 0.000 2.350 114 K HA 0.349 4.531 4.320 -0.230 0.000 0.279 114 K C 0.990 177.543 176.600 -0.079 0.000 1.027 114 K CA -0.512 55.750 56.287 -0.041 0.000 0.969 114 K CB 0.770 33.264 32.500 -0.011 0.000 0.954 114 K HN 0.122 nan 8.250 nan 0.000 0.474 115 I N 2.584 122.990 120.570 -0.272 0.000 2.779 115 I HA 0.001 4.033 4.170 -0.230 0.000 0.285 115 I C 0.618 176.632 176.117 -0.172 0.000 1.134 115 I CA -0.538 60.461 61.300 -0.502 0.000 1.398 115 I CB 0.458 37.961 38.000 -0.829 0.000 1.404 115 I HN 0.739 nan 8.210 nan 0.000 0.587 116 C N 5.779 125.009 119.300 -0.118 0.000 2.455 116 C HA 0.565 4.887 4.460 -0.230 0.000 0.321 116 C C -0.033 174.992 174.990 0.058 0.000 1.102 116 C CA -1.168 57.878 59.018 0.047 0.000 1.413 116 C CB -0.199 27.500 27.740 -0.068 0.000 1.952 116 C HN 0.469 nan 8.230 nan 0.000 0.428 117 L N 2.835 124.038 121.223 -0.034 0.000 2.464 117 L HA 0.452 4.653 4.340 -0.230 0.000 0.224 117 L C 1.451 178.367 176.870 0.077 0.000 1.219 117 L CA 0.759 55.587 54.840 -0.020 0.000 0.831 117 L CB 0.113 41.984 42.059 -0.313 0.000 1.284 117 L HN 0.871 nan 8.230 nan 0.000 0.522 118 T N -2.367 112.266 114.554 0.131 0.000 2.899 118 T HA 0.127 4.339 4.350 -0.230 0.000 0.295 118 T C 0.679 175.478 174.700 0.165 0.000 1.033 118 T CA -0.508 61.695 62.100 0.172 0.000 1.084 118 T CB 0.275 69.307 68.868 0.273 0.000 0.979 118 T HN 0.495 nan 8.240 nan 0.000 0.532 119 D N -0.129 120.284 120.400 0.021 0.000 2.265 119 D HA -0.120 4.381 4.640 -0.230 0.000 0.208 119 D C 1.104 177.321 176.300 -0.139 0.000 0.977 119 D CA 1.160 55.099 54.000 -0.103 0.000 0.871 119 D CB -0.541 40.111 40.800 -0.247 0.000 0.925 119 D HN 0.792 nan 8.370 nan 0.000 0.485 120 H N -1.657 117.490 119.070 0.128 0.000 2.547 120 H HA 0.165 4.581 4.556 -0.234 0.000 0.266 120 H C 1.087 176.507 175.328 0.154 0.000 0.988 120 H CA 0.092 56.208 56.048 0.113 0.000 1.147 120 H CB -0.166 29.649 29.762 0.089 0.000 1.365 120 H HN 0.183 nan 8.280 nan 0.000 0.589 121 F N 1.893 121.934 119.950 0.151 0.000 2.092 121 F HA -0.013 4.379 4.527 -0.225 0.000 0.286 121 F C 2.327 178.226 175.800 0.166 0.000 1.116 121 F CA 0.959 59.055 58.000 0.159 0.000 1.185 121 F CB -0.121 38.952 39.000 0.122 0.000 1.034 121 F HN -0.144 nan 8.300 nan 0.000 0.479 122 K N 1.115 121.594 120.400 0.131 0.000 2.071 122 K HA -0.198 3.984 4.320 -0.230 0.000 0.217 122 K C -0.787 175.781 176.600 -0.054 0.000 1.054 122 K CA 2.571 58.861 56.287 0.004 0.000 0.937 122 K CB -1.839 30.725 32.500 0.107 0.000 0.719 122 K HN 0.205 nan 8.250 nan 0.000 0.454 123 P HA -0.129 nan 4.420 nan 0.000 0.215 123 P C 1.376 178.644 177.300 -0.054 0.000 1.153 123 P CA 1.080 64.168 63.100 -0.020 0.000 0.853 123 P CB -0.091 31.610 31.700 0.001 0.000 0.788 124 L N -1.021 120.162 121.223 -0.066 0.000 2.042 124 L HA -0.143 4.058 4.340 -0.230 0.000 0.210 124 L C 2.147 178.929 176.870 -0.146 0.000 1.076 124 L CA 1.799 56.593 54.840 -0.077 0.000 0.749 124 L CB -1.428 40.629 42.059 -0.003 0.000 0.893 124 L HN 0.089 nan 8.230 nan 0.000 0.432 125 W N 0.529 121.607 121.300 -0.370 0.000 2.378 125 W HA -0.193 4.308 4.660 -0.265 0.000 0.313 125 W C 2.327 178.676 176.519 -0.284 0.000 1.197 125 W CA 2.275 59.433 57.345 -0.310 0.000 1.304 125 W CB -0.621 28.580 29.460 -0.432 0.000 1.148 125 W HN 0.365 nan 8.180 nan 0.000 0.494 126 A N 2.012 124.880 122.820 0.081 0.000 1.917 126 A HA -0.272 3.909 4.320 -0.230 0.000 0.219 126 A C 2.028 179.524 177.584 -0.147 0.000 1.182 126 A CA 2.436 54.481 52.037 0.014 0.000 0.633 126 A CB -1.072 17.944 19.000 0.025 0.000 0.819 126 A HN 0.538 nan 8.150 nan 0.000 0.448 127 R N -1.034 119.351 120.500 -0.192 0.000 2.323 127 R HA 0.128 4.329 4.340 -0.230 0.000 0.198 127 R C 0.576 176.664 176.300 -0.353 0.000 0.988 127 R CA 1.029 56.996 56.100 -0.221 0.000 1.041 127 R CB -0.324 29.875 30.300 -0.170 0.000 0.926 127 R HN 0.424 nan 8.270 nan 0.000 0.476 128 N N 0.682 119.049 118.700 -0.554 0.000 2.197 128 N HA 0.077 4.679 4.740 -0.230 0.000 0.201 128 N C -0.237 174.858 175.510 -0.691 0.000 1.148 128 N CA -0.018 52.552 53.050 -0.800 0.000 0.883 128 N CB 0.977 38.493 38.487 -1.618 0.000 1.012 128 N HN -0.067 nan 8.380 nan 0.000 0.507 129 V N 4.022 123.612 119.914 -0.540 0.000 2.720 129 V HA -0.024 3.957 4.120 -0.230 0.000 0.307 129 V C -1.191 174.726 176.094 -0.295 0.000 1.071 129 V CA 0.097 62.156 62.300 -0.402 0.000 1.199 129 V CB 0.753 32.438 31.823 -0.229 0.000 0.900 129 V HN 0.223 nan 8.190 nan 0.000 0.494 130 P HA 0.216 nan 4.420 nan 0.000 0.266 130 P C 0.822 177.944 177.300 -0.296 0.000 1.561 130 P CA -0.247 62.690 63.100 -0.272 0.000 1.089 130 P CB 0.420 32.021 31.700 -0.165 0.000 1.534 131 K N -0.483 119.707 120.400 -0.351 0.000 2.152 131 K HA -0.036 4.145 4.320 -0.230 0.000 0.206 131 K C 0.601 177.001 176.600 -0.334 0.000 1.048 131 K CA 0.870 56.975 56.287 -0.304 0.000 0.933 131 K CB -0.193 32.111 32.500 -0.327 0.000 0.721 131 K HN 0.147 nan 8.250 nan 0.000 0.447 132 F N 0.391 119.848 119.950 -0.822 0.000 2.399 132 F HA 0.316 4.721 4.527 -0.204 0.000 0.342 132 F C 1.155 176.580 175.800 -0.625 0.000 1.106 132 F CA -1.085 56.201 58.000 -1.189 0.000 1.196 132 F CB 0.974 39.096 39.000 -1.463 0.000 1.163 132 F HN -0.033 nan 8.300 nan 0.000 0.547 133 G N 2.234 111.096 108.800 0.103 0.000 3.251 133 G HA2 0.456 4.278 3.960 -0.230 0.000 0.248 133 G HA3 0.456 4.278 3.960 -0.230 0.000 0.248 133 G C 0.636 175.788 174.900 0.419 0.000 1.320 133 G CA -0.756 44.545 45.100 0.336 0.000 0.982 133 G HN 0.522 nan 8.290 nan 0.000 0.575 134 L N 0.258 121.627 121.223 0.242 0.000 2.042 134 L HA -0.116 4.086 4.340 -0.230 0.000 0.210 134 L C 3.353 180.228 176.870 0.009 0.000 1.076 134 L CA 1.693 56.551 54.840 0.031 0.000 0.749 134 L CB -0.615 41.287 42.059 -0.261 0.000 0.893 134 L HN 0.594 nan 8.230 nan 0.000 0.432 135 A N -0.108 122.712 122.820 0.001 0.000 1.917 135 A HA -0.278 3.904 4.320 -0.230 0.000 0.219 135 A C 1.944 179.321 177.584 -0.345 0.000 1.182 135 A CA 2.126 54.104 52.037 -0.098 0.000 0.633 135 A CB -0.896 18.012 19.000 -0.154 0.000 0.819 135 A HN 0.482 nan 8.150 nan 0.000 0.448 136 H N -1.048 117.885 119.070 -0.230 0.000 2.321 136 H HA 0.078 4.492 4.556 -0.236 0.000 0.300 136 H C 1.164 176.441 175.328 -0.085 0.000 1.087 136 H CA 0.945 56.769 56.048 -0.372 0.000 1.319 136 H CB -0.503 28.810 29.762 -0.748 0.000 1.379 136 H HN 0.489 nan 8.280 nan 0.000 0.501 140 L N 0.258 121.506 121.223 0.042 0.000 2.513 140 L HA 0.295 4.497 4.340 -0.230 0.000 0.222 140 L C 2.159 179.098 176.870 0.115 0.000 1.096 140 L CA 0.899 55.825 54.840 0.144 0.000 0.857 140 L CB 0.111 42.349 42.059 0.299 0.000 1.026 140 L HN 0.518 nan 8.230 nan 0.000 0.469 141 G N -0.320 108.484 108.800 0.008 0.000 2.548 141 G HA2 0.015 3.837 3.960 -0.230 0.000 0.221 141 G HA3 0.015 3.837 3.960 -0.230 0.000 0.221 141 G C 1.244 176.094 174.900 -0.083 0.000 1.796 141 G CA -0.215 44.767 45.100 -0.197 0.000 0.889 141 G HN -0.010 nan 8.290 nan 0.000 0.599 142 L N 0.916 122.106 121.223 -0.056 0.000 1.978 142 L HA -0.137 4.065 4.340 -0.230 0.000 0.218 142 L C 3.059 179.955 176.870 0.045 0.000 1.075 142 L CA 1.916 56.785 54.840 0.048 0.000 0.767 142 L CB -0.843 41.315 42.059 0.164 0.000 0.890 142 L HN 0.423 nan 8.230 nan 0.000 0.434 143 G N 0.072 108.801 108.800 -0.118 0.000 2.764 143 G HA2 -0.309 3.513 3.960 -0.230 0.000 0.219 143 G HA3 -0.309 3.513 3.960 -0.230 0.000 0.219 143 G C -0.804 173.913 174.900 -0.304 0.000 1.259 143 G CA 1.304 46.066 45.100 -0.563 0.000 0.793 143 G HN 0.349 nan 8.290 nan 0.000 0.633 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 1.336 178.580 177.300 -0.094 0.000 1.150 144 P CA 1.252 64.292 63.100 -0.100 0.000 0.837 144 P CB -0.104 31.576 31.700 -0.034 0.000 0.786 145 W N 0.329 121.521 121.300 -0.181 0.000 2.332 145 W HA -0.181 4.346 4.660 -0.221 0.000 0.321 145 W C 2.044 178.435 176.519 -0.212 0.000 1.219 145 W CA 1.511 58.750 57.345 -0.176 0.000 1.277 145 W CB -0.971 28.389 29.460 -0.166 0.000 1.161 145 W HN -0.219 nan 8.180 nan 0.000 0.476 146 L N 0.335 121.601 121.223 0.071 0.000 2.079 146 L HA -0.226 3.976 4.340 -0.230 0.000 0.210 146 L C 2.684 179.313 176.870 -0.401 0.000 1.081 146 L CA 1.373 56.148 54.840 -0.109 0.000 0.752 146 L CB -1.343 40.731 42.059 0.024 0.000 0.896 146 L HN 0.133 nan 8.230 nan 0.000 0.433 147 A N -0.556 122.084 122.820 -0.301 0.000 1.940 147 A HA -0.152 4.030 4.320 -0.230 0.000 0.219 147 A C 2.294 179.673 177.584 -0.341 0.000 1.176 147 A CA 1.993 53.881 52.037 -0.248 0.000 0.631 147 A CB -0.650 18.275 19.000 -0.125 0.000 0.814 147 A HN 0.223 nan 8.150 nan 0.000 0.446 148 V N -0.320 119.367 119.914 -0.378 0.000 2.379 148 V HA -0.087 3.895 4.120 -0.230 0.000 0.243 148 V C 2.499 178.297 176.094 -0.493 0.000 1.035 148 V CA 1.700 63.772 62.300 -0.380 0.000 1.035 148 V CB -0.562 31.048 31.823 -0.355 0.000 0.673 148 V HN 0.472 nan 8.190 nan 0.000 0.457 149 E N 0.231 119.996 120.200 -0.725 0.000 2.046 149 E HA -0.108 4.103 4.350 -0.230 0.000 0.190 149 E C 2.304 178.547 176.600 -0.594 0.000 0.982 149 E CA 1.043 56.978 56.400 -0.775 0.000 0.800 149 E CB -0.330 28.540 29.700 -1.383 0.000 0.756 149 E HN 0.372 nan 8.360 nan 0.000 0.449 150 I N 2.130 122.314 120.570 -0.642 0.000 2.099 150 I HA -0.215 3.817 4.170 -0.230 0.000 0.239 150 I C -0.439 175.369 176.117 -0.515 0.000 1.066 150 I CA 1.499 62.451 61.300 -0.581 0.000 1.324 150 I CB -2.746 34.829 38.000 -0.709 0.000 1.037 150 I HN 0.072 nan 8.210 nan 0.000 0.401 151 P HA -0.177 nan 4.420 nan 0.000 0.218 151 P C 1.224 178.377 177.300 -0.246 0.000 1.149 151 P CA 1.772 64.713 63.100 -0.265 0.000 0.817 151 P CB 0.001 31.710 31.700 0.015 0.000 0.785 152 D N -0.039 120.208 120.400 -0.256 0.000 2.097 152 D HA -0.113 4.389 4.640 -0.230 0.000 0.197 152 D C 2.142 178.327 176.300 -0.192 0.000 0.984 152 D CA 0.926 54.806 54.000 -0.200 0.000 0.826 152 D CB -0.741 39.929 40.800 -0.216 0.000 0.973 152 D HN 0.024 nan 8.370 nan 0.000 0.460 153 L N 0.103 121.189 121.223 -0.229 0.000 2.083 153 L HA -0.122 4.079 4.340 -0.230 0.000 0.209 153 L C 2.468 179.247 176.870 -0.151 0.000 1.083 153 L CA 0.724 55.460 54.840 -0.173 0.000 0.752 153 L CB -0.283 41.668 42.059 -0.180 0.000 0.899 153 L HN 0.194 nan 8.230 nan 0.000 0.433 154 I N -0.378 120.055 120.570 -0.228 0.000 2.286 154 I HA -0.285 3.747 4.170 -0.230 0.000 0.245 154 I C 2.743 178.756 176.117 -0.172 0.000 1.104 154 I CA 1.307 62.464 61.300 -0.239 0.000 1.397 154 I CB -0.359 37.347 38.000 -0.490 0.000 1.072 154 I HN 0.422 nan 8.210 nan 0.000 0.417 155 Q N 1.528 121.222 119.800 -0.176 0.000 2.224 155 Q HA -0.190 4.012 4.340 -0.230 0.000 0.203 155 Q C 1.730 177.697 176.000 -0.055 0.000 0.970 155 Q CA 1.299 57.048 55.803 -0.090 0.000 0.865 155 Q CB -0.311 28.393 28.738 -0.058 0.000 0.922 155 Q HN 0.420 nan 8.270 nan 0.000 0.445 156 K N 0.043 120.403 120.400 -0.066 0.000 2.459 156 K HA 0.088 4.269 4.320 -0.230 0.000 0.193 156 K C 0.757 177.342 176.600 -0.025 0.000 1.030 156 K CA 0.477 56.737 56.287 -0.044 0.000 1.026 156 K CB 0.245 32.712 32.500 -0.055 0.000 0.809 156 K HN 0.510 nan 8.250 nan 0.000 0.504 157 G N 0.815 109.602 108.800 -0.022 0.000 2.136 157 G HA2 -0.226 3.596 3.960 -0.230 0.000 0.242 157 G HA3 -0.226 3.596 3.960 -0.230 0.000 0.242 157 G C 0.718 175.625 174.900 0.013 0.000 0.989 157 G CA 0.247 45.350 45.100 0.004 0.000 0.682 157 G HN 0.142 nan 8.290 nan 0.000 0.522 158 V N -0.045 119.868 119.914 -0.001 0.000 2.535 158 V HA 0.308 4.290 4.120 -0.230 0.000 0.246 158 V C 1.462 177.585 176.094 0.047 0.000 1.045 158 V CA 1.601 63.909 62.300 0.013 0.000 1.058 158 V CB 0.090 31.907 31.823 -0.010 0.000 0.689 158 V HN 0.567 nan 8.190 nan 0.000 0.461 159 I N 0.524 121.127 120.570 0.055 0.000 2.509 159 I HA 0.489 4.521 4.170 -0.230 0.000 0.293 159 I C -0.986 175.236 176.117 0.176 0.000 1.020 159 I CA -0.354 61.027 61.300 0.134 0.000 1.088 159 I CB 1.884 39.986 38.000 0.170 0.000 1.267 159 I HN 0.265 nan 8.210 nan 0.000 0.430 160 Q N 5.025 124.966 119.800 0.234 0.000 2.416 160 Q HA 0.386 4.588 4.340 -0.230 0.000 0.279 160 Q C -0.951 175.267 176.000 0.363 0.000 1.101 160 Q CA -0.808 55.164 55.803 0.281 0.000 0.830 160 Q CB 2.458 31.297 28.738 0.168 0.000 1.402 160 Q HN 0.556 nan 8.270 nan 0.000 0.445 161 H N 1.695 120.912 119.070 0.244 0.000 2.487 161 H HA 0.469 4.886 4.556 -0.231 0.000 0.333 161 H C -1.114 174.177 175.328 -0.060 0.000 1.114 161 H CA 0.426 56.437 56.048 -0.061 0.000 1.310 161 H CB 1.178 30.698 29.762 -0.404 0.000 1.462 161 H HN 0.546 nan 8.280 nan 0.000 0.516 162 K N 0.000 120.108 120.400 -0.486 0.000 2.780 162 K HA 0.000 4.182 4.320 -0.230 0.000 0.191 162 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 162 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543