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 2xzm_1_S DATA FIRST_RESID 11 DATA SEQUENCE FTFRGKGLEE LTALASGSNS EKLISDELAA LFDAKTRRRV KRGISEKYAK DATA SEQUENCE FVNKVRRSKE KCPAGEKPVP VKTHYRSMIV IPELVGGIVG VYNGKEFVNV DATA SEQUENCE EVKFDMIGKY LAEFAMTYKP TTHGK 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.864 175.800 0.107 0.000 0.967 11 F CA 0.000 58.029 58.000 0.048 0.000 1.383 11 F CB 0.000 39.065 39.000 0.109 0.000 1.145 12 T N 1.475 116.081 114.554 0.087 0.000 2.885 12 T HA 0.803 5.153 4.350 0.000 0.000 0.285 12 T C -0.607 174.068 174.700 -0.042 0.000 1.019 12 T CA -0.438 61.744 62.100 0.136 0.000 1.010 12 T CB 1.989 70.897 68.868 0.066 0.000 1.022 12 T HN 0.061 nan 8.240 nan 0.000 0.466 13 F N 0.788 120.757 119.950 0.033 0.000 2.790 13 F HA 0.741 5.268 4.527 0.000 0.000 0.386 13 F C 0.321 176.121 175.800 0.000 0.000 1.206 13 F CA -1.308 56.693 58.000 0.001 0.000 1.109 13 F CB 1.061 40.065 39.000 0.007 0.000 1.469 13 F HN 0.080 nan 8.300 nan 0.000 0.513 14 R N -0.247 120.355 120.500 0.170 0.000 2.628 14 R HA 0.397 4.737 4.340 0.000 0.000 0.288 14 R C 0.725 177.165 176.300 0.234 0.000 0.980 14 R CA -0.408 55.734 56.100 0.070 0.000 0.891 14 R CB 0.862 30.853 30.300 -0.515 0.000 1.188 14 R HN 0.748 nan 8.270 nan 0.000 0.450 15 G N 2.593 111.751 108.800 0.597 0.000 3.645 15 G HA2 -0.414 3.546 3.960 0.000 0.000 0.296 15 G HA3 -0.414 3.546 3.960 0.000 0.000 0.296 15 G C 0.805 175.886 174.900 0.301 0.000 1.048 15 G CA 2.020 47.413 45.100 0.490 0.000 0.970 15 G HN 0.464 nan 8.290 nan 0.000 1.298 16 K N 0.577 121.202 120.400 0.375 0.000 2.506 16 K HA 0.458 4.778 4.320 0.000 0.000 0.204 16 K C 0.257 176.927 176.600 0.117 0.000 1.045 16 K CA 0.860 57.259 56.287 0.187 0.000 1.074 16 K CB 0.145 32.731 32.500 0.143 0.000 0.842 16 K HN 1.595 nan 8.250 nan 0.000 0.514 17 G N 1.926 110.741 108.800 0.026 0.000 3.110 17 G HA2 -0.208 3.752 3.960 0.000 0.000 0.506 17 G HA3 -0.208 3.752 3.960 0.000 0.000 0.506 17 G C 0.145 174.981 174.900 -0.105 0.000 1.077 17 G CA -0.062 45.000 45.100 -0.063 0.000 0.960 17 G HN 0.268 nan 8.290 nan 0.000 0.434 18 L N 1.107 122.133 121.223 -0.328 0.000 2.137 18 L HA -0.064 4.276 4.340 0.000 0.000 0.213 18 L C 2.317 179.151 176.870 -0.059 0.000 1.085 18 L CA 3.124 57.817 54.840 -0.245 0.000 0.760 18 L CB -0.175 41.666 42.059 -0.362 0.000 0.893 18 L HN 0.774 nan 8.230 nan 0.000 0.434 19 E N -0.953 119.211 120.200 -0.059 0.000 2.060 19 E HA -0.212 4.138 4.350 0.000 0.000 0.189 19 E C 1.963 178.565 176.600 0.004 0.000 0.974 19 E CA 0.843 57.230 56.400 -0.022 0.000 0.808 19 E CB -0.237 29.447 29.700 -0.027 0.000 0.768 19 E HN 0.626 nan 8.360 nan 0.000 0.453 20 E N 1.399 121.604 120.200 0.009 0.000 2.147 20 E HA -0.246 4.104 4.350 0.000 0.000 0.199 20 E C 2.034 178.656 176.600 0.036 0.000 1.005 20 E CA 1.081 57.494 56.400 0.022 0.000 0.810 20 E CB -0.068 29.649 29.700 0.027 0.000 0.736 20 E HN 0.234 nan 8.360 nan 0.000 0.460 21 L N 0.047 121.302 121.223 0.053 0.000 2.109 21 L HA -0.088 4.252 4.340 0.000 0.000 0.207 21 L C 2.584 179.489 176.870 0.060 0.000 1.086 21 L CA 1.370 56.253 54.840 0.072 0.000 0.760 21 L CB -0.452 41.677 42.059 0.118 0.000 0.910 21 L HN 0.119 nan 8.230 nan 0.000 0.437 22 T N 0.074 114.655 114.554 0.045 0.000 2.881 22 T HA -0.099 4.251 4.350 0.000 0.000 0.270 22 T C 1.899 176.614 174.700 0.026 0.000 1.068 22 T CA 1.254 63.373 62.100 0.033 0.000 1.131 22 T CB -0.065 68.813 68.868 0.017 0.000 0.871 22 T HN 0.444 nan 8.240 nan 0.000 0.479 23 A N 0.381 123.215 122.820 0.025 0.000 2.030 23 A HA 0.304 4.624 4.320 0.000 0.000 0.215 23 A C 2.060 179.660 177.584 0.026 0.000 1.164 23 A CA 0.322 52.371 52.037 0.020 0.000 0.697 23 A CB -0.375 18.634 19.000 0.016 0.000 0.827 23 A HN 0.359 nan 8.150 nan 0.000 0.457 24 L N -0.396 120.848 121.223 0.035 0.000 2.072 24 L HA 0.094 4.434 4.340 0.000 0.000 0.205 24 L C 2.634 179.533 176.870 0.047 0.000 1.079 24 L CA 1.937 56.802 54.840 0.042 0.000 0.752 24 L CB -0.592 41.497 42.059 0.050 0.000 0.906 24 L HN 0.325 nan 8.230 nan 0.000 0.436 25 A N -1.956 120.895 122.820 0.052 0.000 1.855 25 A HA -0.043 4.277 4.320 0.000 0.000 0.213 25 A C 2.009 179.613 177.584 0.035 0.000 1.195 25 A CA 1.403 53.472 52.037 0.053 0.000 0.610 25 A CB -0.632 18.405 19.000 0.062 0.000 0.837 25 A HN 0.384 nan 8.150 nan 0.000 0.444 26 S N 0.684 116.400 115.700 0.027 0.000 2.685 26 S HA 0.359 4.830 4.470 0.000 0.000 0.240 26 S C 1.021 175.631 174.600 0.016 0.000 0.967 26 S CA 0.012 58.222 58.200 0.017 0.000 1.009 26 S CB -0.541 62.665 63.200 0.011 0.000 0.776 26 S HN 0.744 nan 8.310 nan 0.000 0.467 27 G N 2.177 110.989 108.800 0.020 0.000 2.593 27 G HA2 0.108 4.068 3.960 0.000 0.000 0.279 27 G HA3 0.108 4.068 3.960 0.000 0.000 0.279 27 G C 1.202 176.110 174.900 0.014 0.000 1.329 27 G CA 0.131 45.242 45.100 0.018 0.000 1.036 27 G HN 0.475 nan 8.290 nan 0.000 0.555 28 S N -0.304 115.403 115.700 0.012 0.000 2.399 28 S HA -0.286 4.184 4.470 0.000 0.000 0.235 28 S C 1.121 175.727 174.600 0.010 0.000 1.063 28 S CA 1.864 60.070 58.200 0.010 0.000 1.070 28 S CB -0.639 62.566 63.200 0.010 0.000 0.904 28 S HN 0.877 nan 8.310 nan 0.000 0.456 29 N N 1.318 120.025 118.700 0.011 0.000 3.112 29 N HA 0.376 5.116 4.740 0.000 0.000 0.270 29 N C -0.248 175.269 175.510 0.012 0.000 1.385 29 N CA 0.059 53.115 53.050 0.011 0.000 0.986 29 N CB 0.967 39.460 38.487 0.011 0.000 1.261 29 N HN 0.327 nan 8.380 nan 0.000 0.495 30 S N -0.313 115.393 115.700 0.011 0.000 3.227 30 S HA -0.034 4.436 4.470 0.000 0.000 0.249 30 S C 0.744 175.350 174.600 0.009 0.000 1.322 30 S CA -0.644 57.563 58.200 0.011 0.000 1.253 30 S CB -0.586 62.619 63.200 0.009 0.000 1.076 30 S HN 0.641 nan 8.310 nan 0.000 0.471 31 E N 2.698 122.904 120.200 0.010 0.000 2.086 31 E HA -0.073 4.277 4.350 0.000 0.000 0.223 31 E C 0.228 176.834 176.600 0.010 0.000 0.881 31 E CA -0.269 56.136 56.400 0.009 0.000 1.137 31 E CB -0.564 29.142 29.700 0.009 0.000 0.985 31 E HN 0.676 nan 8.360 nan 0.000 0.559 32 K N 1.749 122.154 120.400 0.008 0.000 2.453 32 K HA 0.030 4.350 4.320 0.000 0.000 0.280 32 K C 1.199 177.801 176.600 0.002 0.000 1.045 32 K CA -0.056 56.235 56.287 0.005 0.000 1.059 32 K CB 0.604 33.103 32.500 -0.002 0.000 0.901 32 K HN 0.328 nan 8.250 nan 0.000 0.475 33 L N 2.191 123.417 121.223 0.005 0.000 2.230 33 L HA -0.258 4.082 4.340 0.000 0.000 0.223 33 L C 1.030 177.897 176.870 -0.004 0.000 1.091 33 L CA 1.581 56.424 54.840 0.004 0.000 0.807 33 L CB -0.557 41.509 42.059 0.011 0.000 0.896 33 L HN 0.711 nan 8.230 nan 0.000 0.445 34 I N 0.142 120.695 120.570 -0.027 0.000 2.503 34 I HA 0.107 4.277 4.170 0.000 0.000 0.277 34 I C 0.642 176.756 176.117 -0.005 0.000 1.078 34 I CA -0.532 60.748 61.300 -0.032 0.000 1.184 34 I CB 0.837 38.753 38.000 -0.141 0.000 1.353 34 I HN 0.055 nan 8.210 nan 0.000 0.490 35 S N 2.362 118.077 115.700 0.025 0.000 2.559 35 S HA -0.025 4.445 4.470 0.000 0.000 0.282 35 S C 0.924 175.547 174.600 0.039 0.000 1.336 35 S CA -0.464 57.754 58.200 0.029 0.000 1.037 35 S CB 0.740 63.962 63.200 0.037 0.000 0.853 35 S HN 0.531 nan 8.310 nan 0.000 0.523 36 D N 1.124 121.543 120.400 0.031 0.000 2.354 36 D HA -0.109 4.531 4.640 0.000 0.000 0.216 36 D C 1.519 177.853 176.300 0.057 0.000 0.970 36 D CA 0.842 54.863 54.000 0.036 0.000 0.905 36 D CB -0.002 40.813 40.800 0.026 0.000 0.903 36 D HN 0.614 nan 8.370 nan 0.000 0.508 37 E N 0.975 121.212 120.200 0.061 0.000 2.006 37 E HA -0.078 4.272 4.350 0.000 0.000 0.192 37 E C 2.565 179.229 176.600 0.105 0.000 0.993 37 E CA 0.274 56.715 56.400 0.068 0.000 0.808 37 E CB -0.485 29.251 29.700 0.059 0.000 0.764 37 E HN 0.335 nan 8.360 nan 0.000 0.449 38 L N 1.024 122.338 121.223 0.151 0.000 2.263 38 L HA -0.229 4.111 4.340 0.000 0.000 0.216 38 L C 2.538 179.655 176.870 0.413 0.000 1.111 38 L CA 0.890 55.902 54.840 0.288 0.000 0.773 38 L CB -0.662 41.651 42.059 0.424 0.000 0.906 38 L HN 0.089 nan 8.230 nan 0.000 0.439 39 A N 0.438 123.405 122.820 0.245 0.000 1.865 39 A HA -0.252 4.068 4.320 0.000 0.000 0.217 39 A C 2.577 180.284 177.584 0.206 0.000 1.191 39 A CA 1.945 54.108 52.037 0.209 0.000 0.623 39 A CB -0.811 18.241 19.000 0.088 0.000 0.826 39 A HN 0.411 nan 8.150 nan 0.000 0.444 40 A N -0.754 122.141 122.820 0.125 0.000 2.084 40 A HA -0.051 4.269 4.320 0.000 0.000 0.221 40 A C 2.112 179.731 177.584 0.057 0.000 1.161 40 A CA 1.621 53.705 52.037 0.077 0.000 0.653 40 A CB -0.550 18.479 19.000 0.049 0.000 0.802 40 A HN 0.509 nan 8.150 nan 0.000 0.457 41 L N -2.144 119.106 121.223 0.045 0.000 2.127 41 L HA 0.097 4.437 4.340 0.000 0.000 0.203 41 L C 0.511 177.272 176.870 -0.180 0.000 1.080 41 L CA -0.097 54.671 54.840 -0.120 0.000 0.768 41 L CB -0.341 41.546 42.059 -0.288 0.000 0.924 41 L HN 0.288 nan 8.230 nan 0.000 0.444 42 F N 1.130 121.076 119.950 -0.006 0.000 2.406 42 F HA 0.046 4.573 4.527 0.000 0.000 0.327 42 F C 1.078 176.882 175.800 0.006 0.000 1.153 42 F CA -1.380 56.616 58.000 -0.007 0.000 1.218 42 F CB 0.048 39.036 39.000 -0.020 0.000 1.215 42 F HN 0.094 nan 8.300 nan 0.000 0.570 43 D N 1.165 121.695 120.400 0.217 0.000 2.361 43 D HA 0.081 4.721 4.640 0.000 0.000 0.239 43 D C 0.952 177.333 176.300 0.134 0.000 1.200 43 D CA 0.143 54.226 54.000 0.139 0.000 0.915 43 D CB 0.766 41.646 40.800 0.132 0.000 1.170 43 D HN 0.595 nan 8.370 nan 0.000 0.444 44 A N 1.640 124.515 122.820 0.092 0.000 1.892 44 A HA -0.258 4.062 4.320 0.000 0.000 0.218 44 A C 2.099 179.728 177.584 0.075 0.000 1.188 44 A CA 1.540 53.621 52.037 0.072 0.000 0.631 44 A CB -0.512 18.520 19.000 0.052 0.000 0.822 44 A HN 0.573 nan 8.150 nan 0.000 0.447 45 K N -0.868 119.589 120.400 0.094 0.000 2.032 45 K HA -0.127 4.193 4.320 0.000 0.000 0.209 45 K C 2.165 178.836 176.600 0.118 0.000 1.048 45 K CA 1.937 58.289 56.287 0.109 0.000 0.927 45 K CB -0.888 31.697 32.500 0.141 0.000 0.712 45 K HN 0.572 nan 8.250 nan 0.000 0.441 46 T N 0.958 115.585 114.554 0.121 0.000 2.737 46 T HA -0.088 4.262 4.350 0.000 0.000 0.265 46 T C 2.002 176.658 174.700 -0.073 0.000 1.038 46 T CA 1.141 63.240 62.100 -0.003 0.000 1.144 46 T CB -0.113 68.751 68.868 -0.008 0.000 0.866 46 T HN 0.270 nan 8.240 nan 0.000 0.434 47 R N 0.674 121.173 120.500 -0.001 0.000 2.117 47 R HA -0.104 4.236 4.340 0.000 0.000 0.243 47 R C 2.596 178.883 176.300 -0.020 0.000 1.143 47 R CA 1.520 57.614 56.100 -0.010 0.000 0.968 47 R CB -0.254 30.076 30.300 0.049 0.000 0.863 47 R HN 0.221 nan 8.270 nan 0.000 0.444 48 R N 1.230 121.732 120.500 0.003 0.000 2.103 48 R HA -0.194 4.146 4.340 0.000 0.000 0.234 48 R C 2.209 178.499 176.300 -0.017 0.000 1.132 48 R CA 2.143 58.245 56.100 0.004 0.000 0.925 48 R CB -0.419 29.895 30.300 0.023 0.000 0.842 48 R HN 0.090 nan 8.270 nan 0.000 0.430 49 R N -0.292 120.193 120.500 -0.024 0.000 2.115 49 R HA -0.175 4.165 4.340 0.000 0.000 0.239 49 R C 2.079 178.328 176.300 -0.086 0.000 1.133 49 R CA 2.614 58.684 56.100 -0.050 0.000 0.935 49 R CB -0.598 29.663 30.300 -0.064 0.000 0.853 49 R HN 0.250 nan 8.270 nan 0.000 0.433 50 V N 1.319 121.155 119.914 -0.129 0.000 2.287 50 V HA -0.229 3.891 4.120 0.000 0.000 0.248 50 V C 2.374 178.422 176.094 -0.078 0.000 1.053 50 V CA 1.784 64.003 62.300 -0.135 0.000 1.027 50 V CB -0.575 31.132 31.823 -0.194 0.000 0.646 50 V HN 0.279 nan 8.190 nan 0.000 0.447 51 K N -0.408 119.958 120.400 -0.057 0.000 2.442 51 K HA -0.052 4.269 4.320 0.000 0.000 0.198 51 K C 2.119 178.707 176.600 -0.021 0.000 1.042 51 K CA 0.973 57.242 56.287 -0.030 0.000 0.958 51 K CB -0.174 32.317 32.500 -0.016 0.000 0.766 51 K HN 0.449 nan 8.250 nan 0.000 0.474 52 R N -1.290 119.194 120.500 -0.026 0.000 2.005 52 R HA 0.099 4.439 4.340 0.000 0.000 0.213 52 R C 0.252 176.543 176.300 -0.015 0.000 1.308 52 R CA 1.032 57.123 56.100 -0.015 0.000 1.022 52 R CB 0.331 30.623 30.300 -0.013 0.000 0.883 52 R HN 0.109 nan 8.270 nan 0.000 0.470 53 G N 1.006 109.793 108.800 -0.022 0.000 3.148 53 G HA2 0.212 4.172 3.960 0.000 0.000 0.300 53 G HA3 0.212 4.172 3.960 0.000 0.000 0.300 53 G C -1.320 173.566 174.900 -0.023 0.000 2.403 53 G CA -0.601 44.492 45.100 -0.012 0.000 0.763 53 G HN 0.278 nan 8.290 nan 0.000 0.371 54 I N 1.498 122.043 120.570 -0.042 0.000 2.532 54 I HA 0.615 4.785 4.170 0.000 0.000 0.292 54 I C 0.390 176.523 176.117 0.026 0.000 1.014 54 I CA -0.408 60.844 61.300 -0.080 0.000 1.340 54 I CB 1.487 39.407 38.000 -0.134 0.000 1.422 54 I HN 0.319 nan 8.210 nan 0.000 0.528 55 S N 4.691 120.468 115.700 0.129 0.000 2.614 55 S HA 0.140 4.610 4.470 0.000 0.000 0.265 55 S C 0.574 175.373 174.600 0.332 0.000 1.303 55 S CA -0.581 57.809 58.200 0.316 0.000 1.000 55 S CB 1.426 64.954 63.200 0.546 0.000 0.935 55 S HN 0.686 nan 8.310 nan 0.000 0.551 56 E N 1.152 121.487 120.200 0.225 0.000 2.170 56 E HA 0.016 4.366 4.350 0.000 0.000 0.191 56 E C 1.577 178.275 176.600 0.165 0.000 0.981 56 E CA 0.753 57.251 56.400 0.162 0.000 0.830 56 E CB -0.101 29.659 29.700 0.100 0.000 0.775 56 E HN 0.490 nan 8.360 nan 0.000 0.470 57 K N 0.132 120.633 120.400 0.168 0.000 2.074 57 K HA -0.179 4.141 4.320 0.000 0.000 0.209 57 K C 1.645 178.252 176.600 0.012 0.000 1.048 57 K CA 1.393 57.746 56.287 0.110 0.000 0.926 57 K CB -0.410 32.222 32.500 0.219 0.000 0.713 57 K HN 0.238 nan 8.250 nan 0.000 0.444 58 Y N 0.364 120.761 120.300 0.162 0.000 2.651 58 Y HA -0.205 4.345 4.550 0.000 0.000 0.293 58 Y C 2.162 178.111 175.900 0.082 0.000 1.151 58 Y CA 0.856 59.022 58.100 0.110 0.000 1.362 58 Y CB -0.258 38.284 38.460 0.138 0.000 0.973 58 Y HN 0.150 nan 8.280 nan 0.000 0.561 59 A N -0.743 122.176 122.820 0.165 0.000 2.014 59 A HA 0.012 4.332 4.320 0.000 0.000 0.210 59 A C 2.146 179.747 177.584 0.029 0.000 1.188 59 A CA 0.360 52.449 52.037 0.086 0.000 0.731 59 A CB -0.033 19.011 19.000 0.075 0.000 0.858 59 A HN 0.125 nan 8.150 nan 0.000 0.464 60 K N -0.930 119.486 120.400 0.026 0.000 2.305 60 K HA -0.004 4.316 4.320 0.000 0.000 0.199 60 K C 1.525 178.117 176.600 -0.015 0.000 1.047 60 K CA 0.737 57.023 56.287 -0.001 0.000 0.976 60 K CB -0.248 32.256 32.500 0.008 0.000 0.765 60 K HN 0.432 nan 8.250 nan 0.000 0.474 61 F N 1.338 121.168 119.950 -0.199 0.000 2.206 61 F HA -0.126 4.401 4.527 0.000 0.000 0.298 61 F C 1.782 177.494 175.800 -0.147 0.000 1.090 61 F CA 0.717 58.560 58.000 -0.262 0.000 1.323 61 F CB -0.532 38.167 39.000 -0.501 0.000 1.028 61 F HN -0.274 nan 8.300 nan 0.000 0.492 62 V N 1.763 121.503 119.914 -0.291 0.000 2.231 62 V HA -0.404 3.716 4.120 0.000 0.000 0.248 62 V C 2.296 178.210 176.094 -0.299 0.000 1.054 62 V CA 2.468 64.566 62.300 -0.337 0.000 1.015 62 V CB -0.886 30.868 31.823 -0.116 0.000 0.638 62 V HN 0.412 nan 8.190 nan 0.000 0.444 63 N N -0.015 118.580 118.700 -0.174 0.000 2.272 63 N HA -0.186 4.554 4.740 0.000 0.000 0.185 63 N C 1.742 177.163 175.510 -0.149 0.000 1.014 63 N CA 1.210 54.182 53.050 -0.130 0.000 0.870 63 N CB -0.308 38.133 38.487 -0.076 0.000 0.975 63 N HN 0.555 nan 8.380 nan 0.000 0.433 64 K N 0.589 120.876 120.400 -0.188 0.000 2.211 64 K HA -0.020 4.300 4.320 0.000 0.000 0.203 64 K C 1.978 178.464 176.600 -0.190 0.000 1.050 64 K CA 0.660 56.854 56.287 -0.155 0.000 0.945 64 K CB 0.149 32.589 32.500 -0.100 0.000 0.732 64 K HN 0.023 nan 8.250 nan 0.000 0.451 65 V N 0.423 120.152 119.914 -0.308 0.000 2.407 65 V HA -0.141 3.979 4.120 0.000 0.000 0.245 65 V C 2.142 178.141 176.094 -0.158 0.000 1.041 65 V CA 1.229 63.377 62.300 -0.254 0.000 1.040 65 V CB -0.489 31.125 31.823 -0.349 0.000 0.671 65 V HN 0.136 nan 8.190 nan 0.000 0.455 66 R N 0.987 121.395 120.500 -0.154 0.000 2.136 66 R HA -0.212 4.128 4.340 0.000 0.000 0.242 66 R C 2.478 178.732 176.300 -0.077 0.000 1.131 66 R CA 2.162 58.201 56.100 -0.101 0.000 0.937 66 R CB -0.581 29.664 30.300 -0.091 0.000 0.863 66 R HN 0.499 nan 8.270 nan 0.000 0.435 67 R N -0.875 119.580 120.500 -0.075 0.000 2.096 67 R HA -0.003 4.337 4.340 0.000 0.000 0.235 67 R C 2.389 178.657 176.300 -0.053 0.000 1.127 67 R CA 1.605 57.671 56.100 -0.057 0.000 0.968 67 R CB -0.277 29.991 30.300 -0.053 0.000 0.861 67 R HN 0.130 nan 8.270 nan 0.000 0.440 68 S N 0.736 116.398 115.700 -0.063 0.000 2.383 68 S HA -0.089 4.381 4.470 0.000 0.000 0.227 68 S C 1.592 176.164 174.600 -0.046 0.000 1.026 68 S CA 1.151 59.319 58.200 -0.053 0.000 0.981 68 S CB -0.000 63.165 63.200 -0.058 0.000 0.818 68 S HN 0.304 nan 8.310 nan 0.000 0.472 69 K N 0.931 121.299 120.400 -0.052 0.000 2.155 69 K HA -0.095 4.225 4.320 0.000 0.000 0.203 69 K C 2.225 178.804 176.600 -0.036 0.000 1.052 69 K CA 1.276 57.537 56.287 -0.043 0.000 0.948 69 K CB -0.011 32.460 32.500 -0.047 0.000 0.728 69 K HN 0.629 nan 8.250 nan 0.000 0.448 70 E N 0.982 121.161 120.200 -0.036 0.000 2.057 70 E HA -0.047 4.303 4.350 0.000 0.000 0.191 70 E C 1.637 178.220 176.600 -0.027 0.000 0.959 70 E CA 0.156 56.538 56.400 -0.031 0.000 0.828 70 E CB -0.250 29.432 29.700 -0.031 0.000 0.800 70 E HN -0.007 nan 8.360 nan 0.000 0.460 71 K N 0.586 120.969 120.400 -0.028 0.000 2.144 71 K HA -0.119 4.201 4.320 0.000 0.000 0.209 71 K C 0.697 177.283 176.600 -0.023 0.000 1.047 71 K CA 1.249 57.521 56.287 -0.025 0.000 0.927 71 K CB -0.618 31.866 32.500 -0.027 0.000 0.716 71 K HN 0.183 nan 8.250 nan 0.000 0.454 72 C N 3.397 122.682 119.300 -0.024 0.000 2.633 72 C HA 0.113 4.573 4.460 0.000 0.000 0.415 72 C C -1.373 173.605 174.990 -0.020 0.000 1.393 72 C CA -1.750 57.255 59.018 -0.022 0.000 1.700 72 C CB -0.436 27.290 27.740 -0.022 0.000 2.541 72 C HN 0.390 nan 8.230 nan 0.000 0.603 73 P HA 0.116 nan 4.420 nan 0.000 0.273 73 P C 0.189 177.479 177.300 -0.018 0.000 1.250 73 P CA -0.005 63.085 63.100 -0.017 0.000 0.793 73 P CB 0.604 32.295 31.700 -0.015 0.000 1.011 74 A N 0.947 123.756 122.820 -0.018 0.000 2.277 74 A HA 0.052 4.372 4.320 0.000 0.000 0.208 74 A C 1.898 179.472 177.584 -0.017 0.000 1.202 74 A CA 1.026 53.051 52.037 -0.019 0.000 0.762 74 A CB -1.653 17.335 19.000 -0.020 0.000 0.770 74 A HN 0.682 nan 8.150 nan 0.000 0.487 75 G N -0.544 108.246 108.800 -0.015 0.000 3.234 75 G HA2 0.225 4.185 3.960 0.000 0.000 0.221 75 G HA3 0.225 4.185 3.960 0.000 0.000 0.221 75 G C 0.306 175.199 174.900 -0.013 0.000 1.229 75 G CA 0.159 45.251 45.100 -0.013 0.000 0.909 75 G HN 0.656 nan 8.290 nan 0.000 0.510 76 E N -0.271 119.921 120.200 -0.014 0.000 2.216 76 E HA -0.249 4.101 4.350 0.000 0.000 0.219 76 E C 0.292 176.886 176.600 -0.010 0.000 1.317 76 E CA 0.887 57.279 56.400 -0.013 0.000 0.716 76 E CB -0.919 28.773 29.700 -0.013 0.000 1.135 76 E HN 0.814 nan 8.360 nan 0.000 0.359 77 K N -0.761 119.632 120.400 -0.011 0.000 2.533 77 K HA 0.447 4.767 4.320 0.000 0.000 0.207 77 K C -2.820 173.773 176.600 -0.012 0.000 1.052 77 K CA -1.862 54.419 56.287 -0.010 0.000 1.030 77 K CB 1.118 33.612 32.500 -0.009 0.000 1.522 77 K HN -0.187 nan 8.250 nan 0.000 0.543 78 P HA -0.001 nan 4.420 nan 0.000 0.271 78 P C -0.465 176.826 177.300 -0.014 0.000 1.216 78 P CA -0.565 62.526 63.100 -0.015 0.000 0.776 78 P CB 0.934 32.626 31.700 -0.014 0.000 0.881 79 V N 5.619 125.521 119.914 -0.020 0.000 2.397 79 V HA 0.134 4.254 4.120 0.000 0.000 0.262 79 V C -1.707 174.377 176.094 -0.017 0.000 1.047 79 V CA -1.449 60.838 62.300 -0.021 0.000 1.003 79 V CB -0.032 31.774 31.823 -0.028 0.000 1.037 79 V HN 0.594 nan 8.190 nan 0.000 0.480 80 P HA 0.050 nan 4.420 nan 0.000 0.263 80 P C -0.465 176.834 177.300 -0.001 0.000 1.195 80 P CA 0.211 63.313 63.100 0.004 0.000 0.762 80 P CB 0.778 32.482 31.700 0.006 0.000 0.799 81 V N 5.045 124.983 119.914 0.040 0.000 2.383 81 V HA 0.220 4.340 4.120 0.000 0.000 0.275 81 V C 0.845 177.022 176.094 0.139 0.000 1.036 81 V CA -0.428 61.921 62.300 0.083 0.000 0.889 81 V CB 0.724 32.618 31.823 0.119 0.000 0.985 81 V HN 0.411 nan 8.190 nan 0.000 0.459 82 K N 2.867 123.287 120.400 0.033 0.000 2.201 82 K HA 0.720 5.040 4.320 0.000 0.000 0.278 82 K C -0.279 176.429 176.600 0.180 0.000 1.027 82 K CA -0.312 55.967 56.287 -0.014 0.000 0.909 82 K CB 1.687 33.822 32.500 -0.609 0.000 1.062 82 K HN 0.721 nan 8.250 nan 0.000 0.465 83 T N 0.342 115.156 114.554 0.433 0.000 2.840 83 T HA 0.219 4.569 4.350 0.000 0.000 0.317 83 T C -0.320 174.623 174.700 0.404 0.000 1.401 83 T CA -0.630 61.609 62.100 0.232 0.000 1.028 83 T CB 0.975 69.613 68.868 -0.385 0.000 1.317 83 T HN 0.723 nan 8.240 nan 0.000 0.495 84 H N 0.687 119.881 119.070 0.206 0.000 2.705 84 H HA 0.149 4.705 4.556 0.000 0.000 0.269 84 H C -0.018 175.324 175.328 0.024 0.000 0.998 84 H CA -0.066 56.012 56.048 0.050 0.000 1.193 84 H CB 0.471 30.181 29.762 -0.086 0.000 1.485 84 H HN 0.443 nan 8.280 nan 0.000 0.521 85 Y N 1.758 122.020 120.300 -0.063 0.000 3.267 85 Y HA -0.004 4.546 4.550 0.000 0.000 0.381 85 Y C 1.338 177.283 175.900 0.075 0.000 1.023 85 Y CA -0.149 57.906 58.100 -0.075 0.000 2.048 85 Y CB -0.952 37.294 38.460 -0.357 0.000 2.239 85 Y HN 0.125 nan 8.280 nan 0.000 0.410 86 R N -0.461 120.167 120.500 0.214 0.000 2.303 86 R HA -0.145 4.196 4.340 0.000 0.000 0.225 86 R C 1.878 178.343 176.300 0.275 0.000 1.114 86 R CA 1.309 57.536 56.100 0.211 0.000 1.007 86 R CB -0.224 30.162 30.300 0.143 0.000 0.861 86 R HN 0.465 nan 8.270 nan 0.000 0.471 87 S N -0.153 115.734 115.700 0.312 0.000 2.562 87 S HA 0.018 4.488 4.470 0.000 0.000 0.221 87 S C 0.824 175.605 174.600 0.302 0.000 0.975 87 S CA -0.253 58.157 58.200 0.350 0.000 0.918 87 S CB -0.019 63.358 63.200 0.294 0.000 0.772 87 S HN 0.083 nan 8.310 nan 0.000 0.531 88 M N 2.688 122.501 119.600 0.355 0.000 2.239 88 M HA 0.381 4.861 4.480 0.000 0.000 0.348 88 M C -0.853 175.467 176.300 0.033 0.000 1.239 88 M CA -1.117 54.318 55.300 0.225 0.000 1.114 88 M CB -0.376 32.480 32.600 0.427 0.000 1.641 88 M HN 0.193 nan 8.290 nan 0.000 0.453 89 I N 5.862 126.338 120.570 -0.156 0.000 2.307 89 I HA 0.218 4.388 4.170 0.000 0.000 0.289 89 I C -0.419 175.675 176.117 -0.038 0.000 1.021 89 I CA -1.161 59.997 61.300 -0.237 0.000 1.224 89 I CB 0.883 38.601 38.000 -0.470 0.000 1.376 89 I HN 0.392 nan 8.210 nan 0.000 0.470 90 V N 7.467 127.409 119.914 0.047 0.000 2.678 90 V HA -0.129 3.991 4.120 0.000 0.000 0.304 90 V C 0.578 176.735 176.094 0.106 0.000 1.086 90 V CA 0.765 63.108 62.300 0.071 0.000 1.246 90 V CB -0.704 31.140 31.823 0.035 0.000 0.861 90 V HN 0.468 nan 8.190 nan 0.000 0.491 91 I N 7.024 127.646 120.570 0.086 0.000 2.488 91 I HA 0.246 4.416 4.170 0.000 0.000 0.299 91 I C -1.132 175.041 176.117 0.094 0.000 0.984 91 I CA -2.043 59.324 61.300 0.111 0.000 1.250 91 I CB 1.793 39.829 38.000 0.060 0.000 1.389 91 I HN 0.426 nan 8.210 nan 0.000 0.488 92 P HA -0.236 nan 4.420 nan 0.000 0.217 92 P C 0.799 178.153 177.300 0.089 0.000 1.162 92 P CA 1.559 64.729 63.100 0.116 0.000 0.901 92 P CB 0.186 31.963 31.700 0.129 0.000 0.793 93 E N -1.377 118.856 120.200 0.055 0.000 2.472 93 E HA -0.062 4.288 4.350 0.000 0.000 0.200 93 E C 1.571 178.166 176.600 -0.007 0.000 1.046 93 E CA 0.356 56.769 56.400 0.020 0.000 0.871 93 E CB -0.760 28.940 29.700 0.001 0.000 0.806 93 E HN 0.245 nan 8.360 nan 0.000 0.533 94 L N 0.304 121.527 121.223 -0.001 0.000 2.591 94 L HA 0.085 4.425 4.340 0.000 0.000 0.228 94 L C -0.156 176.704 176.870 -0.016 0.000 1.133 94 L CA -0.190 54.630 54.840 -0.033 0.000 0.880 94 L CB 0.516 42.563 42.059 -0.019 0.000 1.033 94 L HN -0.054 nan 8.230 nan 0.000 0.450 95 V N -0.128 119.797 119.914 0.020 0.000 2.583 95 V HA 0.434 4.554 4.120 0.000 0.000 0.287 95 V C 1.218 177.322 176.094 0.016 0.000 1.051 95 V CA 0.647 62.969 62.300 0.037 0.000 1.010 95 V CB 0.837 32.730 31.823 0.117 0.000 0.988 95 V HN 0.527 nan 8.190 nan 0.000 0.478 96 G N 3.571 112.376 108.800 0.008 0.000 2.284 96 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 96 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 96 G C 0.558 175.449 174.900 -0.015 0.000 1.009 96 G CA -0.159 44.940 45.100 -0.003 0.000 0.625 96 G HN 1.322 nan 8.290 nan 0.000 0.501 97 G N 0.361 109.146 108.800 -0.025 0.000 2.448 97 G HA2 0.670 4.631 3.960 0.000 0.000 0.285 97 G HA3 0.670 4.631 3.960 0.000 0.000 0.285 97 G C 0.187 175.077 174.900 -0.016 0.000 1.176 97 G CA -0.220 44.862 45.100 -0.030 0.000 0.852 97 G HN 1.372 nan 8.290 nan 0.000 0.530 98 I N -0.021 120.547 120.570 -0.004 0.000 2.306 98 I HA 0.548 4.718 4.170 0.000 0.000 0.288 98 I C -0.692 175.451 176.117 0.045 0.000 1.036 98 I CA -0.905 60.405 61.300 0.016 0.000 1.221 98 I CB 1.513 39.524 38.000 0.019 0.000 1.385 98 I HN 0.013 nan 8.210 nan 0.000 0.472 99 V N 5.394 125.353 119.914 0.075 0.000 2.481 99 V HA 0.579 4.699 4.120 0.000 0.000 0.286 99 V C 0.991 177.190 176.094 0.175 0.000 1.042 99 V CA -0.391 62.002 62.300 0.155 0.000 0.928 99 V CB 1.562 33.540 31.823 0.258 0.000 0.986 99 V HN 0.898 nan 8.190 nan 0.000 0.462 100 G N 3.762 112.692 108.800 0.215 0.000 2.338 100 G HA2 0.515 4.475 3.960 0.000 0.000 0.295 100 G HA3 0.515 4.475 3.960 0.000 0.000 0.295 100 G C -0.748 174.439 174.900 0.479 0.000 1.132 100 G CA -0.170 45.114 45.100 0.306 0.000 0.922 100 G HN 0.525 nan 8.290 nan 0.000 0.427 101 V N 3.383 123.516 119.914 0.366 0.000 2.459 101 V HA 0.273 4.393 4.120 0.000 0.000 0.295 101 V C -0.451 175.720 176.094 0.129 0.000 1.029 101 V CA -1.078 61.392 62.300 0.284 0.000 0.874 101 V CB 1.428 33.365 31.823 0.191 0.000 0.985 101 V HN 0.690 nan 8.190 nan 0.000 0.438 102 Y N 5.332 125.489 120.300 -0.239 0.000 2.336 102 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 102 Y C 1.323 177.066 175.900 -0.262 0.000 1.211 102 Y CA -0.101 57.678 58.100 -0.535 0.000 1.346 102 Y CB 1.057 39.053 38.460 -0.774 0.000 1.271 102 Y HN 0.807 nan 8.280 nan 0.000 0.538 103 N N 1.143 119.381 118.700 -0.769 0.000 2.559 103 N HA 0.253 4.993 4.740 0.000 0.000 0.247 103 N C 0.840 175.969 175.510 -0.634 0.000 1.063 103 N CA 0.895 53.650 53.050 -0.493 0.000 0.876 103 N CB 0.771 39.075 38.487 -0.305 0.000 1.608 103 N HN 0.750 nan 8.380 nan 0.000 0.467 104 G N -0.106 108.100 108.800 -0.991 0.000 4.178 104 G HA2 -0.033 3.927 3.960 0.000 0.000 0.188 104 G HA3 -0.033 3.927 3.960 0.000 0.000 0.188 104 G C 1.123 175.667 174.900 -0.593 0.000 0.968 104 G CA 0.403 45.107 45.100 -0.660 0.000 0.965 104 G HN 0.323 nan 8.290 nan 0.000 0.396 105 K N 0.287 120.391 120.400 -0.493 0.000 2.159 105 K HA 0.367 4.687 4.320 0.000 0.000 0.210 105 K C 0.890 177.463 176.600 -0.045 0.000 1.026 105 K CA 1.032 57.211 56.287 -0.180 0.000 0.959 105 K CB 0.121 32.564 32.500 -0.096 0.000 0.890 105 K HN 0.242 nan 8.250 nan 0.000 0.459 106 E N -1.325 118.811 120.200 -0.108 0.000 2.469 106 E HA 0.263 4.613 4.350 0.000 0.000 0.237 106 E C -0.716 175.936 176.600 0.085 0.000 0.840 106 E CA -0.790 55.705 56.400 0.159 0.000 0.894 106 E CB 0.037 29.846 29.700 0.183 0.000 1.681 106 E HN -0.003 nan 8.360 nan 0.000 0.401 107 F N 0.403 120.487 119.950 0.223 0.000 2.399 107 F HA 0.338 4.865 4.527 0.000 0.000 0.334 107 F C 0.223 176.089 175.800 0.111 0.000 1.097 107 F CA -0.713 57.411 58.000 0.207 0.000 1.076 107 F CB 1.429 40.544 39.000 0.192 0.000 1.162 107 F HN -0.088 nan 8.300 nan 0.000 0.495 108 V N 3.650 123.713 119.914 0.249 0.000 2.398 108 V HA 0.300 4.420 4.120 0.000 0.000 0.286 108 V C -0.310 175.889 176.094 0.175 0.000 1.026 108 V CA -1.035 61.362 62.300 0.161 0.000 0.868 108 V CB 1.380 33.262 31.823 0.097 0.000 0.982 108 V HN 0.604 nan 8.190 nan 0.000 0.443 109 N N 3.443 122.224 118.700 0.134 0.000 2.419 109 N HA 0.509 5.249 4.740 0.000 0.000 0.264 109 N C -0.925 174.634 175.510 0.082 0.000 1.031 109 N CA -0.072 53.043 53.050 0.107 0.000 0.951 109 N CB 2.048 40.585 38.487 0.082 0.000 1.101 109 N HN 0.414 nan 8.380 nan 0.000 0.488 110 V N 2.054 122.008 119.914 0.067 0.000 2.577 110 V HA 0.243 4.363 4.120 0.000 0.000 0.303 110 V C -0.040 176.054 176.094 0.000 0.000 1.042 110 V CA -0.919 61.403 62.300 0.036 0.000 0.872 110 V CB 2.187 34.019 31.823 0.014 0.000 0.998 110 V HN 0.496 nan 8.190 nan 0.000 0.423 111 E N 2.847 123.050 120.200 0.005 0.000 2.180 111 E HA 0.307 4.657 4.350 0.000 0.000 0.283 111 E C -0.690 175.891 176.600 -0.032 0.000 1.061 111 E CA -0.420 55.978 56.400 -0.004 0.000 0.861 111 E CB 1.646 31.354 29.700 0.012 0.000 1.056 111 E HN 0.508 nan 8.360 nan 0.000 0.407 112 V N 5.375 125.261 119.914 -0.047 0.000 2.415 112 V HA 0.030 4.150 4.120 0.000 0.000 0.267 112 V C 0.554 176.642 176.094 -0.011 0.000 1.042 112 V CA -0.138 62.119 62.300 -0.073 0.000 1.000 112 V CB -0.076 31.705 31.823 -0.070 0.000 1.015 112 V HN 0.496 nan 8.190 nan 0.000 0.478 113 K N 2.893 123.297 120.400 0.007 0.000 2.109 113 K HA 0.335 4.656 4.320 0.000 0.000 0.243 113 K C 0.751 177.423 176.600 0.120 0.000 1.006 113 K CA -0.762 55.571 56.287 0.076 0.000 0.917 113 K CB 1.005 33.558 32.500 0.089 0.000 1.081 113 K HN 0.450 nan 8.250 nan 0.000 0.468 114 F N 1.999 121.955 119.950 0.011 0.000 2.216 114 F HA -0.187 4.340 4.527 0.000 0.000 0.300 114 F C 1.366 177.183 175.800 0.029 0.000 1.085 114 F CA 1.719 59.727 58.000 0.014 0.000 1.326 114 F CB 0.086 39.094 39.000 0.014 0.000 1.027 114 F HN 0.539 nan 8.300 nan 0.000 0.497 115 D N 0.559 120.951 120.400 -0.013 0.000 2.218 115 D HA -0.156 4.484 4.640 0.000 0.000 0.204 115 D C 1.865 178.137 176.300 -0.046 0.000 0.976 115 D CA 1.550 55.502 54.000 -0.080 0.000 0.853 115 D CB -0.300 40.531 40.800 0.052 0.000 0.939 115 D HN 0.456 nan 8.370 nan 0.000 0.481 116 M N 0.249 119.865 119.600 0.027 0.000 2.686 116 M HA 0.248 4.728 4.480 0.000 0.000 0.216 116 M C 0.267 176.602 176.300 0.058 0.000 1.221 116 M CA 0.244 55.631 55.300 0.144 0.000 0.992 116 M CB -0.175 32.487 32.600 0.103 0.000 1.739 116 M HN -0.227 nan 8.290 nan 0.000 0.461 117 I N 0.938 121.467 120.570 -0.067 0.000 2.577 117 I HA 0.454 4.624 4.170 0.000 0.000 0.300 117 I C 1.368 177.480 176.117 -0.009 0.000 0.990 117 I CA 0.152 61.419 61.300 -0.055 0.000 1.283 117 I CB 1.360 39.246 38.000 -0.191 0.000 1.411 117 I HN 0.629 nan 8.210 nan 0.000 0.515 118 G N 3.610 112.518 108.800 0.181 0.000 2.212 118 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 118 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 118 G C 0.173 175.202 174.900 0.214 0.000 0.978 118 G CA 0.008 45.301 45.100 0.321 0.000 0.632 118 G HN 0.609 nan 8.290 nan 0.000 0.537 119 K N -0.380 120.127 120.400 0.177 0.000 2.156 119 K HA 0.563 4.883 4.320 0.000 0.000 0.254 119 K C -0.576 176.181 176.600 0.262 0.000 0.950 119 K CA -1.027 55.415 56.287 0.259 0.000 0.849 119 K CB 1.194 33.876 32.500 0.303 0.000 1.100 119 K HN 0.082 nan 8.250 nan 0.000 0.434 120 Y N 2.061 122.490 120.300 0.215 0.000 2.465 120 Y HA -0.074 4.476 4.550 0.000 0.000 0.331 120 Y C 1.363 177.471 175.900 0.346 0.000 1.102 120 Y CA -0.186 58.043 58.100 0.215 0.000 1.358 120 Y CB 0.338 38.881 38.460 0.138 0.000 1.213 120 Y HN 0.535 nan 8.280 nan 0.000 0.525 121 L N 3.581 125.025 121.223 0.369 0.000 2.270 121 L HA -0.259 4.081 4.340 0.000 0.000 0.217 121 L C 1.955 179.081 176.870 0.428 0.000 1.107 121 L CA 2.119 57.152 54.840 0.323 0.000 0.772 121 L CB -0.866 41.328 42.059 0.225 0.000 0.902 121 L HN 0.734 nan 8.230 nan 0.000 0.439 122 A N -1.100 121.953 122.820 0.388 0.000 2.014 122 A HA -0.110 4.211 4.320 0.000 0.000 0.218 122 A C 1.994 179.726 177.584 0.247 0.000 1.163 122 A CA 1.017 53.221 52.037 0.278 0.000 0.652 122 A CB -0.554 18.565 19.000 0.198 0.000 0.808 122 A HN 0.598 nan 8.150 nan 0.000 0.449 123 E N -1.164 119.185 120.200 0.249 0.000 2.501 123 E HA -0.169 4.181 4.350 0.000 0.000 0.203 123 E C 0.264 176.566 176.600 -0.496 0.000 1.072 123 E CA 0.842 57.139 56.400 -0.172 0.000 0.885 123 E CB -0.211 29.256 29.700 -0.387 0.000 0.813 123 E HN 0.822 nan 8.360 nan 0.000 0.556 124 F N -0.921 119.056 119.950 0.045 0.000 2.778 124 F HA 0.286 4.813 4.527 0.000 0.000 0.314 124 F C 1.063 176.864 175.800 0.001 0.000 1.073 124 F CA -0.474 57.541 58.000 0.025 0.000 1.218 124 F CB 0.094 39.123 39.000 0.047 0.000 1.037 124 F HN -0.215 nan 8.300 nan 0.000 0.594 125 A N 1.894 124.836 122.820 0.202 0.000 2.805 125 A HA 0.375 4.695 4.320 0.000 0.000 0.301 125 A C 0.326 177.895 177.584 -0.024 0.000 1.557 125 A CA -0.352 51.732 52.037 0.078 0.000 1.254 125 A CB -0.841 18.202 19.000 0.072 0.000 1.114 125 A HN 0.137 nan 8.150 nan 0.000 0.553 126 M N 2.163 121.718 119.600 -0.074 0.000 2.336 126 M HA 0.005 4.485 4.480 0.000 0.000 0.371 126 M C 1.165 177.347 176.300 -0.198 0.000 1.542 126 M CA 0.962 56.146 55.300 -0.195 0.000 0.959 126 M CB -0.143 32.320 32.600 -0.228 0.000 2.033 126 M HN 0.547 nan 8.290 nan 0.000 0.472 127 T N 5.442 119.877 114.554 -0.199 0.000 3.107 127 T HA 0.178 4.528 4.350 0.000 0.000 0.249 127 T C -0.864 173.851 174.700 0.024 0.000 1.096 127 T CA 0.363 62.419 62.100 -0.074 0.000 1.012 127 T CB -0.506 68.391 68.868 0.048 0.000 0.977 127 T HN 0.658 nan 8.240 nan 0.000 0.527 128 Y N -1.148 119.109 120.300 -0.072 0.000 2.521 128 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 128 Y C -1.092 174.776 175.900 -0.054 0.000 1.176 128 Y CA -2.017 56.044 58.100 -0.065 0.000 1.079 128 Y CB 1.043 39.468 38.460 -0.059 0.000 1.341 128 Y HN -0.248 nan 8.280 nan 0.000 0.456 129 K N 6.266 126.692 120.400 0.043 0.000 2.273 129 K HA 0.377 4.697 4.320 0.000 0.000 0.287 129 K C -2.099 174.575 176.600 0.123 0.000 1.089 129 K CA -1.609 54.672 56.287 -0.009 0.000 0.909 129 K CB 0.492 32.983 32.500 -0.015 0.000 1.123 129 K HN 0.680 nan 8.250 nan 0.000 0.473 130 P HA -0.073 nan 4.420 nan 0.000 0.276 130 P C -0.640 176.692 177.300 0.053 0.000 1.264 130 P CA -0.092 63.122 63.100 0.190 0.000 0.815 130 P CB 0.137 31.927 31.700 0.149 0.000 1.121 131 T N -2.735 111.825 114.554 0.010 0.000 2.795 131 T HA 0.425 4.775 4.350 0.000 0.000 0.282 131 T C 0.317 174.938 174.700 -0.132 0.000 0.980 131 T CA -0.635 61.401 62.100 -0.107 0.000 1.012 131 T CB 0.548 69.301 68.868 -0.191 0.000 0.936 131 T HN 0.291 nan 8.240 nan 0.000 0.457 132 T N 2.362 116.808 114.554 -0.180 0.000 2.852 132 T HA 0.514 4.864 4.350 0.000 0.000 0.281 132 T C -0.468 174.091 174.700 -0.236 0.000 0.993 132 T CA -0.526 61.508 62.100 -0.108 0.000 0.933 132 T CB 0.554 69.382 68.868 -0.066 0.000 1.187 132 T HN 0.720 nan 8.240 nan 0.000 0.559 133 H N -1.705 117.370 119.070 0.007 0.000 2.948 133 H HA 0.619 5.175 4.556 0.000 0.000 0.315 133 H C -0.170 175.160 175.328 0.004 0.000 1.360 133 H CA -0.061 55.990 56.048 0.005 0.000 1.125 133 H CB 1.714 31.478 29.762 0.004 0.000 1.844 133 H HN 1.034 nan 8.280 nan 0.000 0.529 134 G N 0.743 109.684 108.800 0.236 0.000 2.337 134 G HA2 0.379 4.339 3.960 0.000 0.000 0.310 134 G HA3 0.379 4.339 3.960 0.000 0.000 0.310 134 G C -1.758 173.196 174.900 0.091 0.000 1.534 134 G CA -0.393 44.771 45.100 0.108 0.000 0.982 134 G HN 0.609 nan 8.290 nan 0.000 0.672 135 K N 0.000 120.428 120.400 0.047 0.000 2.780 135 K HA 0.000 4.320 4.320 0.000 0.000 0.191 135 K CA 0.000 56.307 56.287 0.034 0.000 0.838 135 K CB 0.000 32.516 32.500 0.026 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543