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 3k2n_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAALKLXQY IGDAIGTIRD PQELFRTVTD KLRLLFAFDS AVIITIDRER DATA SEQUENCE REASVFFEXL RFELPEQLRH QTRSIAGTWL EGHLDDRTVT VASIARDIPS DATA SEQUENCE FGADGAPLLW TLHELGXRQI VLSPLRSGGR VIGFLSFVSA EEKLWSDGDK DATA SEQUENCE SLLSGVSSSI AIAVSNALAY EELRQRE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 -2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 -2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 -1 N N 0.367 119.061 118.700 -0.010 0.000 2.205 -1 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 -1 N C 1.755 177.258 175.510 -0.011 0.000 1.015 -1 N CA 1.363 54.409 53.050 -0.006 0.000 0.862 -1 N CB -0.376 38.106 38.487 -0.008 0.000 0.986 -1 N HN 0.738 nan 8.380 nan 0.000 0.429 0 A N 0.568 123.372 122.820 -0.027 0.000 2.015 0 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 0 A C 2.271 179.831 177.584 -0.039 0.000 1.163 0 A CA 1.397 53.409 52.037 -0.042 0.000 0.646 0 A CB -0.514 18.446 19.000 -0.066 0.000 0.806 0 A HN 0.485 nan 8.150 nan 0.000 0.448 1 A N -0.272 122.531 122.820 -0.029 0.000 1.855 1 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 1 A C 2.121 179.719 177.584 0.023 0.000 1.195 1 A CA 1.260 53.291 52.037 -0.010 0.000 0.610 1 A CB -0.632 18.369 19.000 0.000 0.000 0.837 1 A HN 0.445 nan 8.150 nan 0.000 0.444 2 L N -0.009 121.228 121.223 0.023 0.000 1.990 2 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 2 L C 2.246 179.142 176.870 0.043 0.000 1.072 2 L CA 2.428 57.288 54.840 0.034 0.000 0.755 2 L CB -0.774 41.299 42.059 0.025 0.000 0.889 2 L HN 0.427 nan 8.230 nan 0.000 0.432 3 K N -0.426 119.995 120.400 0.035 0.000 2.097 3 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 3 K C 1.135 177.788 176.600 0.088 0.000 1.049 3 K CA 0.402 56.722 56.287 0.054 0.000 0.933 3 K CB -0.263 32.256 32.500 0.033 0.000 0.717 3 K HN 0.169 nan 8.250 nan 0.000 0.442 7 Y N 2.648 122.955 120.300 0.012 0.000 2.145 7 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 7 Y C 1.936 177.839 175.900 0.005 0.000 1.145 7 Y CA 2.013 60.118 58.100 0.008 0.000 1.148 7 Y CB 0.052 38.519 38.460 0.011 0.000 0.981 7 Y HN 0.073 nan 8.280 nan 0.000 0.507 8 I N -0.263 120.411 120.570 0.174 0.000 2.226 8 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 8 I C 2.620 178.713 176.117 -0.040 0.000 1.100 8 I CA 1.529 62.878 61.300 0.082 0.000 1.374 8 I CB -1.608 36.475 38.000 0.139 0.000 1.057 8 I HN 0.405 nan 8.210 nan 0.000 0.413 9 G N 0.652 109.440 108.800 -0.021 0.000 2.418 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 9 G C 1.302 176.150 174.900 -0.087 0.000 1.158 9 G CA 1.164 46.240 45.100 -0.040 0.000 0.771 9 G HN 0.326 nan 8.290 nan 0.000 0.545 10 D N 0.335 120.657 120.400 -0.131 0.000 2.097 10 D HA 0.075 4.715 4.640 -0.000 0.000 0.197 10 D C 2.812 178.968 176.300 -0.239 0.000 0.984 10 D CA 1.268 55.162 54.000 -0.178 0.000 0.826 10 D CB -0.224 40.453 40.800 -0.204 0.000 0.973 10 D HN 0.237 nan 8.370 nan 0.000 0.460 11 A N 0.351 122.953 122.820 -0.363 0.000 1.892 11 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 11 A C 2.302 179.764 177.584 -0.203 0.000 1.188 11 A CA 1.312 53.155 52.037 -0.324 0.000 0.631 11 A CB -0.950 17.849 19.000 -0.335 0.000 0.822 11 A HN 0.335 nan 8.150 nan 0.000 0.447 12 I N -0.490 119.976 120.570 -0.173 0.000 2.286 12 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 12 I C 2.456 178.517 176.117 -0.094 0.000 1.115 12 I CA 1.182 62.397 61.300 -0.142 0.000 1.392 12 I CB -0.398 37.535 38.000 -0.112 0.000 1.065 12 I HN 0.426 nan 8.210 nan 0.000 0.418 13 G N -0.465 108.283 108.800 -0.086 0.000 2.813 13 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 13 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 13 G C 1.466 176.331 174.900 -0.059 0.000 1.150 13 G CA 1.038 46.103 45.100 -0.058 0.000 0.785 13 G HN 0.464 nan 8.290 nan 0.000 0.535 14 T N -2.069 112.435 114.554 -0.082 0.000 2.955 14 T HA 0.352 4.701 4.350 -0.000 0.000 0.251 14 T C 0.838 175.501 174.700 -0.062 0.000 1.002 14 T CA -0.277 61.780 62.100 -0.071 0.000 0.970 14 T CB 0.186 69.003 68.868 -0.084 0.000 1.091 14 T HN 0.058 nan 8.240 nan 0.000 0.495 15 I N 2.427 122.951 120.570 -0.076 0.000 2.291 15 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 15 I C 1.537 177.630 176.117 -0.040 0.000 1.050 15 I CA -0.745 60.516 61.300 -0.065 0.000 1.245 15 I CB 1.320 39.261 38.000 -0.097 0.000 1.405 15 I HN 0.032 nan 8.210 nan 0.000 0.478 16 R N 2.558 123.047 120.500 -0.018 0.000 2.075 16 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 16 R C 0.767 177.082 176.300 0.025 0.000 1.126 16 R CA 1.000 57.102 56.100 0.003 0.000 0.963 16 R CB 0.123 30.421 30.300 -0.004 0.000 0.858 16 R HN 0.584 nan 8.270 nan 0.000 0.435 17 D N 0.329 120.741 120.400 0.020 0.000 2.339 17 D HA 0.018 4.658 4.640 -0.000 0.000 0.256 17 D C -1.665 174.666 176.300 0.052 0.000 1.214 17 D CA -2.016 52.010 54.000 0.044 0.000 0.877 17 D CB 1.572 42.396 40.800 0.040 0.000 1.111 17 D HN 0.029 nan 8.370 nan 0.000 0.478 18 P HA -0.170 nan 4.420 nan 0.000 0.216 18 P C 1.205 178.666 177.300 0.268 0.000 1.153 18 P CA 0.994 64.215 63.100 0.202 0.000 0.848 18 P CB 0.592 32.473 31.700 0.301 0.000 0.787 19 Q N 0.558 120.480 119.800 0.203 0.000 2.079 19 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 19 Q C 2.218 178.337 176.000 0.198 0.000 0.974 19 Q CA 1.928 57.881 55.803 0.249 0.000 0.840 19 Q CB -0.728 28.129 28.738 0.197 0.000 0.898 19 Q HN 0.503 nan 8.270 nan 0.000 0.430 20 E N -0.703 119.564 120.200 0.112 0.000 2.216 20 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 20 E C 1.784 178.375 176.600 -0.014 0.000 0.988 20 E CA 0.683 57.126 56.400 0.071 0.000 0.834 20 E CB -0.436 29.298 29.700 0.057 0.000 0.772 20 E HN 0.259 nan 8.360 nan 0.000 0.479 21 L N 0.812 121.979 121.223 -0.094 0.000 2.013 21 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 21 L C 1.953 178.575 176.870 -0.412 0.000 1.073 21 L CA 1.846 56.514 54.840 -0.286 0.000 0.753 21 L CB -0.675 41.112 42.059 -0.452 0.000 0.890 21 L HN 0.148 nan 8.230 nan 0.000 0.432 22 F N -0.821 118.971 119.950 -0.263 0.000 2.293 22 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 22 F C 2.610 178.021 175.800 -0.648 0.000 1.089 22 F CA 0.882 58.507 58.000 -0.625 0.000 1.377 22 F CB -0.339 37.997 39.000 -1.107 0.000 1.051 22 F HN -0.023 nan 8.300 nan 0.000 0.511 23 R N 0.040 120.451 120.500 -0.149 0.000 2.091 23 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 23 R C 2.155 178.545 176.300 0.149 0.000 1.136 23 R CA 2.090 58.325 56.100 0.226 0.000 0.959 23 R CB -0.741 29.728 30.300 0.281 0.000 0.856 23 R HN 0.129 nan 8.270 nan 0.000 0.437 24 T N -0.308 114.294 114.554 0.079 0.000 2.737 24 T HA -0.092 4.257 4.350 -0.000 0.000 0.265 24 T C 1.779 176.573 174.700 0.156 0.000 1.038 24 T CA 1.324 63.492 62.100 0.113 0.000 1.144 24 T CB -0.143 68.778 68.868 0.088 0.000 0.866 24 T HN -0.003 nan 8.240 nan 0.000 0.434 25 V N 1.468 121.439 119.914 0.095 0.000 2.427 25 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 25 V C 2.735 178.961 176.094 0.220 0.000 1.051 25 V CA 1.889 64.281 62.300 0.154 0.000 1.048 25 V CB -0.861 30.993 31.823 0.053 0.000 0.666 25 V HN 0.561 nan 8.190 nan 0.000 0.456 26 T N -0.714 113.979 114.554 0.232 0.000 2.708 26 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 26 T C 1.689 176.583 174.700 0.324 0.000 1.037 26 T CA 1.576 63.892 62.100 0.359 0.000 1.146 26 T CB -0.345 68.797 68.868 0.457 0.000 0.865 26 T HN 0.437 nan 8.240 nan 0.000 0.435 27 D N 0.620 121.155 120.400 0.225 0.000 2.178 27 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 27 D C 2.162 178.508 176.300 0.078 0.000 0.980 27 D CA 0.958 55.039 54.000 0.135 0.000 0.842 27 D CB -0.092 40.766 40.800 0.097 0.000 0.948 27 D HN 0.129 nan 8.370 nan 0.000 0.472 28 K N 0.567 121.016 120.400 0.081 0.000 2.217 28 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 28 K C 2.050 178.694 176.600 0.074 0.000 1.051 28 K CA 0.174 56.450 56.287 -0.018 0.000 0.952 28 K CB -0.337 32.090 32.500 -0.121 0.000 0.736 28 K HN 0.145 nan 8.250 nan 0.000 0.453 29 L N -0.045 121.320 121.223 0.237 0.000 2.275 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 29 L C 1.955 179.030 176.870 0.341 0.000 1.119 29 L CA 0.990 56.080 54.840 0.417 0.000 0.790 29 L CB -0.180 42.271 42.059 0.654 0.000 0.919 29 L HN 0.113 nan 8.230 nan 0.000 0.443 30 R N -0.284 120.281 120.500 0.109 0.000 2.189 30 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 30 R C 2.094 178.312 176.300 -0.137 0.000 1.074 30 R CA 0.659 56.667 56.100 -0.152 0.000 0.991 30 R CB -0.104 30.027 30.300 -0.282 0.000 0.883 30 R HN 0.360 nan 8.270 nan 0.000 0.457 31 L N 0.227 121.388 121.223 -0.103 0.000 2.201 31 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 31 L C 1.942 178.696 176.870 -0.192 0.000 1.105 31 L CA 1.287 56.043 54.840 -0.140 0.000 0.775 31 L CB -0.230 41.748 42.059 -0.136 0.000 0.913 31 L HN 0.260 nan 8.230 nan 0.000 0.440 32 L N -2.125 118.939 121.223 -0.264 0.000 2.701 32 L HA 0.196 4.536 4.340 -0.000 0.000 0.238 32 L C -0.480 175.991 176.870 -0.664 0.000 1.106 32 L CA -0.089 54.436 54.840 -0.525 0.000 0.898 32 L CB 0.649 42.262 42.059 -0.743 0.000 1.188 32 L HN -0.005 nan 8.230 nan 0.000 0.508 33 F N 0.187 120.144 119.950 0.012 0.000 2.539 33 F HA 0.538 5.065 4.527 -0.000 0.000 0.318 33 F C 0.274 176.034 175.800 -0.066 0.000 1.135 33 F CA -1.204 56.828 58.000 0.054 0.000 0.915 33 F CB 1.342 40.539 39.000 0.327 0.000 1.176 33 F HN -0.287 nan 8.300 nan 0.000 0.440 34 A N 5.086 127.965 122.820 0.098 0.000 2.294 34 A HA 0.767 5.087 4.320 -0.000 0.000 0.316 34 A C -1.059 176.561 177.584 0.061 0.000 1.359 34 A CA -0.256 51.739 52.037 -0.069 0.000 0.956 34 A CB -0.585 18.378 19.000 -0.062 0.000 1.155 34 A HN 0.660 nan 8.150 nan 0.000 0.544 35 F N 0.212 120.125 119.950 -0.061 0.000 2.685 35 F HA 0.647 5.174 4.527 -0.000 0.000 0.315 35 F C 0.288 176.078 175.800 -0.017 0.000 1.126 35 F CA -1.021 56.952 58.000 -0.044 0.000 0.950 35 F CB 0.803 39.687 39.000 -0.194 0.000 1.360 35 F HN 0.360 nan 8.300 nan 0.000 0.469 36 D N 0.517 121.094 120.400 0.296 0.000 2.154 36 D HA 0.173 4.813 4.640 -0.000 0.000 0.211 36 D C -0.121 176.333 176.300 0.256 0.000 0.977 36 D CA 1.412 55.531 54.000 0.199 0.000 0.869 36 D CB 0.244 41.194 40.800 0.250 0.000 1.022 36 D HN 0.454 nan 8.370 nan 0.000 0.461 37 S N -1.307 114.635 115.700 0.405 0.000 2.569 37 S HA 0.829 5.299 4.470 -0.000 0.000 0.280 37 S C -0.932 173.897 174.600 0.382 0.000 1.111 37 S CA -0.523 57.845 58.200 0.281 0.000 0.887 37 S CB 2.102 65.293 63.200 -0.015 0.000 1.095 37 S HN 0.463 nan 8.310 nan 0.000 0.476 38 A N 0.897 123.910 122.820 0.322 0.000 2.469 38 A HA 0.955 5.275 4.320 -0.000 0.000 0.299 38 A C -1.333 176.367 177.584 0.193 0.000 1.098 38 A CA -0.859 51.360 52.037 0.303 0.000 0.737 38 A CB 1.648 20.907 19.000 0.432 0.000 1.312 38 A HN 0.738 nan 8.150 nan 0.000 0.414 39 V N 1.519 121.523 119.914 0.149 0.000 2.971 39 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 39 V C -1.370 174.797 176.094 0.121 0.000 1.130 39 V CA -0.509 61.862 62.300 0.118 0.000 0.964 39 V CB 2.028 33.899 31.823 0.079 0.000 1.029 39 V HN 0.770 nan 8.190 nan 0.000 0.427 40 I N 6.008 126.680 120.570 0.170 0.000 2.362 40 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 40 I C -0.737 175.446 176.117 0.110 0.000 0.994 40 I CA -0.402 60.960 61.300 0.104 0.000 1.158 40 I CB 1.657 39.698 38.000 0.069 0.000 1.315 40 I HN 0.394 nan 8.210 nan 0.000 0.451 41 I N 5.108 125.713 120.570 0.058 0.000 2.474 41 I HA 0.373 4.543 4.170 -0.000 0.000 0.294 41 I C 0.080 176.204 176.117 0.011 0.000 1.005 41 I CA -0.598 60.746 61.300 0.073 0.000 1.113 41 I CB 2.148 40.205 38.000 0.095 0.000 1.289 41 I HN 0.500 nan 8.210 nan 0.000 0.436 42 T N 3.519 118.085 114.554 0.019 0.000 2.837 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 42 T C -0.407 174.285 174.700 -0.013 0.000 0.984 42 T CA -0.589 61.488 62.100 -0.039 0.000 1.049 42 T CB 1.939 70.794 68.868 -0.021 0.000 0.947 42 T HN 0.189 nan 8.240 nan 0.000 0.472 43 I N 1.883 122.422 120.570 -0.051 0.000 2.525 43 I HA 0.430 4.600 4.170 -0.000 0.000 0.301 43 I C -0.311 175.783 176.117 -0.038 0.000 0.992 43 I CA -0.651 60.631 61.300 -0.031 0.000 1.162 43 I CB 1.746 39.715 38.000 -0.050 0.000 1.332 43 I HN 0.740 nan 8.210 nan 0.000 0.458 44 D N 5.513 125.900 120.400 -0.022 0.000 2.375 44 D HA 0.203 4.843 4.640 -0.000 0.000 0.259 44 D C 0.893 177.181 176.300 -0.020 0.000 1.235 44 D CA -0.342 53.645 54.000 -0.022 0.000 0.924 44 D CB 0.784 41.577 40.800 -0.012 0.000 1.143 44 D HN 0.515 nan 8.370 nan 0.000 0.529 45 R N 2.239 122.723 120.500 -0.027 0.000 2.096 45 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 45 R C 1.420 177.708 176.300 -0.019 0.000 1.127 45 R CA 1.261 57.347 56.100 -0.023 0.000 0.968 45 R CB 0.341 30.623 30.300 -0.029 0.000 0.861 45 R HN 0.306 nan 8.270 nan 0.000 0.440 46 E N 0.523 120.712 120.200 -0.019 0.000 2.015 46 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 46 E C 1.997 178.589 176.600 -0.013 0.000 0.991 46 E CA 1.134 57.525 56.400 -0.015 0.000 0.802 46 E CB -0.200 29.491 29.700 -0.015 0.000 0.759 46 E HN 0.344 nan 8.360 nan 0.000 0.447 47 R N 0.467 120.960 120.500 -0.012 0.000 2.285 47 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 47 R C 0.173 176.467 176.300 -0.010 0.000 1.068 47 R CA 0.216 56.310 56.100 -0.010 0.000 1.004 47 R CB -0.107 30.188 30.300 -0.008 0.000 0.873 47 R HN 0.193 nan 8.270 nan 0.000 0.467 48 R N 0.761 121.254 120.500 -0.011 0.000 3.332 48 R HA -0.172 4.168 4.340 -0.000 0.000 0.263 48 R C -0.921 175.373 176.300 -0.011 0.000 1.053 48 R CA 0.823 56.916 56.100 -0.013 0.000 0.705 48 R CB -1.871 28.421 30.300 -0.013 0.000 1.166 48 R HN 0.407 nan 8.270 nan 0.000 0.427 49 E N -0.497 119.699 120.200 -0.008 0.000 2.392 49 E HA 0.840 5.190 4.350 -0.000 0.000 0.269 49 E C -0.866 175.736 176.600 0.003 0.000 0.924 49 E CA -0.752 55.647 56.400 -0.002 0.000 0.784 49 E CB 2.209 31.910 29.700 0.001 0.000 1.292 49 E HN 0.277 nan 8.360 nan 0.000 0.447 50 A N 0.789 123.616 122.820 0.012 0.000 2.475 50 A HA 0.736 5.056 4.320 -0.000 0.000 0.301 50 A C -1.124 176.484 177.584 0.040 0.000 1.059 50 A CA -0.634 51.418 52.037 0.024 0.000 0.710 50 A CB 1.867 20.879 19.000 0.020 0.000 1.288 50 A HN 0.385 nan 8.150 nan 0.000 0.408 51 S N -0.055 115.677 115.700 0.053 0.000 2.526 51 S HA 0.560 5.030 4.470 -0.000 0.000 0.293 51 S C -0.463 174.191 174.600 0.090 0.000 1.092 51 S CA -0.576 57.666 58.200 0.069 0.000 0.980 51 S CB 1.717 64.960 63.200 0.072 0.000 1.048 51 S HN 0.716 nan 8.310 nan 0.000 0.483 52 V N 3.749 123.712 119.914 0.082 0.000 2.470 52 V HA 0.171 4.291 4.120 -0.000 0.000 0.276 52 V C 0.369 176.528 176.094 0.109 0.000 1.040 52 V CA 0.226 62.576 62.300 0.084 0.000 1.008 52 V CB 0.027 31.874 31.823 0.041 0.000 0.990 52 V HN 0.972 nan 8.190 nan 0.000 0.477 53 F N 5.256 125.197 119.950 -0.016 0.000 2.399 53 F HA 0.423 4.950 4.527 -0.000 0.000 0.282 53 F C 0.440 176.258 175.800 0.030 0.000 1.027 53 F CA 0.220 58.204 58.000 -0.027 0.000 1.333 53 F CB 0.470 39.413 39.000 -0.096 0.000 1.132 53 F HN 0.376 nan 8.300 nan 0.000 0.590 54 F N 1.575 121.567 119.950 0.070 0.000 2.576 54 F HA 0.396 4.923 4.527 -0.000 0.000 0.313 54 F C -0.462 175.358 175.800 0.033 0.000 1.078 54 F CA -0.881 57.110 58.000 -0.014 0.000 0.921 54 F CB 1.259 40.262 39.000 0.006 0.000 1.232 54 F HN 0.240 nan 8.300 nan 0.000 0.459 58 R N 0.871 121.064 120.500 -0.511 0.000 2.586 58 R HA 0.429 4.769 4.340 -0.000 0.000 0.336 58 R C -1.155 175.099 176.300 -0.077 0.000 1.060 58 R CA 0.059 56.039 56.100 -0.200 0.000 1.079 58 R CB 0.320 30.595 30.300 -0.042 0.000 1.317 58 R HN 0.471 nan 8.270 nan 0.000 0.568 59 F N -3.084 116.875 119.950 0.015 0.000 2.713 59 F HA 0.465 4.992 4.527 -0.000 0.000 0.311 59 F C -0.824 174.978 175.800 0.004 0.000 1.141 59 F CA -1.500 56.505 58.000 0.008 0.000 0.939 59 F CB 1.115 40.121 39.000 0.009 0.000 1.325 59 F HN -0.286 nan 8.300 nan 0.000 0.453 60 E N 1.605 121.991 120.200 0.309 0.000 2.283 60 E HA 0.583 4.933 4.350 -0.000 0.000 0.271 60 E C -1.526 175.237 176.600 0.270 0.000 1.031 60 E CA -0.781 55.742 56.400 0.205 0.000 0.868 60 E CB 1.588 31.350 29.700 0.102 0.000 1.094 60 E HN 0.724 nan 8.360 nan 0.000 0.401 61 L N 4.089 125.424 121.223 0.186 0.000 2.344 61 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 61 L C -2.110 174.794 176.870 0.056 0.000 1.035 61 L CA -2.330 52.588 54.840 0.130 0.000 0.807 61 L CB 1.495 43.633 42.059 0.133 0.000 1.237 61 L HN 0.510 nan 8.230 nan 0.000 0.442 62 P HA -0.092 nan 4.420 nan 0.000 0.264 62 P C 0.474 177.766 177.300 -0.014 0.000 1.179 62 P CA 0.127 63.239 63.100 0.020 0.000 0.763 62 P CB 0.473 32.192 31.700 0.032 0.000 0.806 63 E N 3.488 123.678 120.200 -0.018 0.000 2.136 63 E HA -0.321 4.029 4.350 -0.000 0.000 0.202 63 E C 1.242 177.764 176.600 -0.130 0.000 1.019 63 E CA 1.720 58.089 56.400 -0.051 0.000 0.819 63 E CB 0.042 29.733 29.700 -0.015 0.000 0.739 63 E HN 0.539 nan 8.360 nan 0.000 0.458 64 Q N -0.308 119.451 119.800 -0.068 0.000 2.444 64 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 64 Q C 1.049 176.996 176.000 -0.089 0.000 0.948 64 Q CA 0.305 56.085 55.803 -0.038 0.000 0.946 64 Q CB 0.132 28.914 28.738 0.074 0.000 1.027 64 Q HN 0.219 nan 8.270 nan 0.000 0.513 65 L N 0.613 121.771 121.223 -0.109 0.000 2.910 65 L HA 0.329 4.669 4.340 -0.000 0.000 0.252 65 L C 1.546 178.354 176.870 -0.103 0.000 1.195 65 L CA 0.251 55.068 54.840 -0.038 0.000 1.003 65 L CB 0.283 42.368 42.059 0.043 0.000 1.328 65 L HN 0.052 nan 8.230 nan 0.000 0.540 66 R N -1.593 118.721 120.500 -0.311 0.000 2.290 66 R HA 0.149 4.489 4.340 -0.000 0.000 0.197 66 R C 0.034 176.240 176.300 -0.157 0.000 0.913 66 R CA -0.155 55.822 56.100 -0.206 0.000 1.040 66 R CB 0.224 30.407 30.300 -0.195 0.000 0.992 66 R HN 0.362 nan 8.270 nan 0.000 0.500 67 H N 1.191 120.283 119.070 0.037 0.000 3.034 67 H HA -0.093 4.463 4.556 -0.000 0.000 0.324 67 H C 1.116 176.460 175.328 0.026 0.000 1.015 67 H CA 0.407 56.472 56.048 0.029 0.000 1.429 67 H CB 0.963 30.743 29.762 0.029 0.000 1.429 67 H HN 0.093 nan 8.280 nan 0.000 0.585 68 Q N 2.857 122.742 119.800 0.142 0.000 2.045 68 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 68 Q C -0.140 175.910 176.000 0.083 0.000 0.991 68 Q CA 1.724 57.576 55.803 0.083 0.000 0.851 68 Q CB 0.281 29.055 28.738 0.060 0.000 0.911 68 Q HN 0.629 nan 8.270 nan 0.000 0.418 69 T N 1.355 115.960 114.554 0.085 0.000 2.824 69 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 69 T C -1.107 173.623 174.700 0.051 0.000 0.993 69 T CA -0.799 61.335 62.100 0.057 0.000 0.967 69 T CB 1.488 70.376 68.868 0.033 0.000 0.960 69 T HN 0.462 nan 8.240 nan 0.000 0.441 70 R N 0.564 121.091 120.500 0.045 0.000 2.710 70 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 70 R C -0.982 175.329 176.300 0.019 0.000 1.021 70 R CA -0.799 55.322 56.100 0.033 0.000 0.889 70 R CB 1.250 31.596 30.300 0.078 0.000 1.243 70 R HN 0.507 nan 8.270 nan 0.000 0.464 71 S N 0.961 116.667 115.700 0.009 0.000 2.562 71 S HA 0.221 4.690 4.470 -0.000 0.000 0.281 71 S C 0.950 175.551 174.600 0.002 0.000 1.333 71 S CA -0.592 57.609 58.200 0.002 0.000 1.052 71 S CB 0.182 63.382 63.200 -0.001 0.000 0.884 71 S HN 0.562 nan 8.310 nan 0.000 0.506 72 I N 2.113 122.675 120.570 -0.014 0.000 4.147 72 I HA 0.558 4.728 4.170 -0.000 0.000 0.329 72 I C 0.537 176.633 176.117 -0.034 0.000 1.424 72 I CA -0.697 60.580 61.300 -0.039 0.000 1.127 72 I CB 0.029 37.984 38.000 -0.074 0.000 1.128 72 I HN 0.535 nan 8.210 nan 0.000 0.417 73 A N 1.764 124.574 122.820 -0.016 0.000 2.566 73 A HA 0.404 4.724 4.320 -0.000 0.000 0.245 73 A C 1.617 179.200 177.584 -0.003 0.000 1.056 73 A CA 0.811 52.841 52.037 -0.011 0.000 0.757 73 A CB -0.860 18.136 19.000 -0.007 0.000 0.979 73 A HN 1.376 nan 8.150 nan 0.000 0.508 74 G N 2.244 111.043 108.800 -0.002 0.000 2.155 74 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 74 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 74 G C 0.538 175.459 174.900 0.036 0.000 0.983 74 G CA 1.337 46.445 45.100 0.013 0.000 0.676 74 G HN 2.158 nan 8.290 nan 0.000 0.528 75 T N -2.554 112.008 114.554 0.014 0.000 2.927 75 T HA 0.496 4.846 4.350 -0.000 0.000 0.281 75 T C 1.562 176.272 174.700 0.017 0.000 0.998 75 T CA 0.102 62.226 62.100 0.041 0.000 1.019 75 T CB 1.086 69.925 68.868 -0.047 0.000 1.061 75 T HN 0.936 nan 8.240 nan 0.000 0.518 76 W N 1.603 122.924 121.300 0.035 0.000 2.392 76 W HA -0.076 4.583 4.660 -0.000 0.000 0.279 76 W C 1.217 177.793 176.519 0.095 0.000 1.225 76 W CA 0.266 57.641 57.345 0.050 0.000 1.233 76 W CB -1.302 28.201 29.460 0.072 0.000 1.122 76 W HN 0.575 nan 8.180 nan 0.000 0.561 77 L N 1.741 122.313 121.223 -1.085 0.000 2.093 77 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 77 L C 2.640 179.322 176.870 -0.313 0.000 1.085 77 L CA 2.293 56.587 54.840 -0.910 0.000 0.755 77 L CB -0.986 40.458 42.059 -1.024 0.000 0.904 77 L HN 0.014 nan 8.230 nan 0.000 0.435 78 E N -0.868 119.204 120.200 -0.213 0.000 2.204 78 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 78 E C 1.901 178.466 176.600 -0.060 0.000 0.990 78 E CA 0.837 57.185 56.400 -0.086 0.000 0.821 78 E CB -0.297 29.365 29.700 -0.063 0.000 0.750 78 E HN 0.639 nan 8.360 nan 0.000 0.477 79 G N -1.116 107.623 108.800 -0.101 0.000 2.744 79 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.211 79 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.211 79 G C 0.936 175.679 174.900 -0.261 0.000 1.143 79 G CA 0.128 45.128 45.100 -0.167 0.000 0.788 79 G HN 0.330 nan 8.290 nan 0.000 0.534 80 H N -0.370 118.692 119.070 -0.013 0.000 2.594 80 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 80 H C 1.462 176.932 175.328 0.237 0.000 1.042 80 H CA -0.341 55.748 56.048 0.068 0.000 1.177 80 H CB 0.788 30.503 29.762 -0.078 0.000 1.524 80 H HN 0.154 nan 8.280 nan 0.000 0.537 81 L N 0.787 122.138 121.223 0.213 0.000 2.456 81 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 81 L C 1.145 178.041 176.870 0.043 0.000 1.148 81 L CA 1.240 56.164 54.840 0.140 0.000 0.825 81 L CB -0.134 41.962 42.059 0.061 0.000 0.937 81 L HN 0.110 nan 8.230 nan 0.000 0.450 82 D N -1.319 119.109 120.400 0.048 0.000 2.369 82 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 82 D C -0.019 176.298 176.300 0.029 0.000 1.077 82 D CA -0.015 53.993 54.000 0.014 0.000 0.842 82 D CB 0.187 40.988 40.800 0.002 0.000 0.947 82 D HN 0.201 nan 8.370 nan 0.000 0.509 83 D N 0.669 121.120 120.400 0.085 0.000 2.458 83 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 83 D C 1.390 177.711 176.300 0.034 0.000 1.146 83 D CA 0.203 54.262 54.000 0.099 0.000 0.877 83 D CB 1.363 42.295 40.800 0.219 0.000 1.176 83 D HN -0.055 nan 8.370 nan 0.000 0.461 84 R N 0.565 121.079 120.500 0.024 0.000 2.128 84 R HA 0.032 4.372 4.340 -0.000 0.000 0.211 84 R C 0.738 177.040 176.300 0.004 0.000 1.067 84 R CA 0.545 56.645 56.100 0.000 0.000 1.010 84 R CB 0.337 30.637 30.300 0.001 0.000 0.922 84 R HN 0.608 nan 8.270 nan 0.000 0.457 85 T N -2.042 112.524 114.554 0.021 0.000 2.944 85 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 85 T C 0.182 174.883 174.700 0.001 0.000 1.010 85 T CA -0.846 61.262 62.100 0.012 0.000 1.025 85 T CB 2.013 70.893 68.868 0.021 0.000 1.079 85 T HN -0.219 nan 8.240 nan 0.000 0.516 86 V N 2.323 122.216 119.914 -0.035 0.000 2.585 86 V HA 0.244 4.364 4.120 -0.000 0.000 0.296 86 V C 0.805 176.830 176.094 -0.114 0.000 1.035 86 V CA -0.028 62.209 62.300 -0.106 0.000 1.084 86 V CB 0.650 32.376 31.823 -0.161 0.000 0.953 86 V HN 1.086 nan 8.190 nan 0.000 0.483 87 T N 5.207 119.665 114.554 -0.159 0.000 2.767 87 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 87 T C -0.294 174.255 174.700 -0.252 0.000 0.973 87 T CA -0.293 61.714 62.100 -0.155 0.000 0.996 87 T CB 1.370 70.144 68.868 -0.157 0.000 0.927 87 T HN 0.382 nan 8.240 nan 0.000 0.456 88 V N 2.774 122.560 119.914 -0.212 0.000 2.448 88 V HA 0.854 4.974 4.120 -0.000 0.000 0.295 88 V C -0.139 175.882 176.094 -0.122 0.000 1.025 88 V CA -0.705 61.443 62.300 -0.253 0.000 0.859 88 V CB 1.324 32.974 31.823 -0.289 0.000 0.988 88 V HN 1.085 nan 8.190 nan 0.000 0.431 89 A N 3.151 125.900 122.820 -0.118 0.000 2.488 89 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 89 A C -0.314 177.212 177.584 -0.097 0.000 1.044 89 A CA -0.481 51.503 52.037 -0.089 0.000 0.693 89 A CB 1.931 20.872 19.000 -0.098 0.000 1.272 89 A HN 0.841 nan 8.150 nan 0.000 0.402 90 S N 1.708 117.356 115.700 -0.087 0.000 2.531 90 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 90 S C 1.119 175.595 174.600 -0.207 0.000 1.305 90 S CA -0.332 57.801 58.200 -0.112 0.000 1.058 90 S CB -0.245 62.907 63.200 -0.081 0.000 0.899 90 S HN 0.503 nan 8.310 nan 0.000 0.493 91 I N 4.787 125.199 120.570 -0.264 0.000 2.179 91 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 91 I C 2.494 178.144 176.117 -0.778 0.000 1.088 91 I CA 1.799 62.823 61.300 -0.459 0.000 1.357 91 I CB -0.372 37.399 38.000 -0.382 0.000 1.051 91 I HN 0.835 nan 8.210 nan 0.000 0.409 92 A N -0.123 122.313 122.820 -0.639 0.000 2.169 92 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 92 A C 2.188 179.624 177.584 -0.247 0.000 1.153 92 A CA 0.710 52.326 52.037 -0.702 0.000 0.756 92 A CB -0.253 18.530 19.000 -0.361 0.000 0.813 92 A HN 0.357 nan 8.150 nan 0.000 0.471 93 R N -1.094 119.297 120.500 -0.181 0.000 2.310 93 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 93 R C 0.162 176.428 176.300 -0.057 0.000 0.891 93 R CA 0.583 56.639 56.100 -0.073 0.000 1.060 93 R CB 0.139 30.413 30.300 -0.044 0.000 1.188 93 R HN 0.229 nan 8.270 nan 0.000 0.607 94 D N 0.621 120.966 120.400 -0.093 0.000 2.349 94 D HA 0.175 4.815 4.640 -0.000 0.000 0.214 94 D C 0.115 176.388 176.300 -0.045 0.000 1.063 94 D CA 0.492 54.460 54.000 -0.054 0.000 0.847 94 D CB 0.793 41.563 40.800 -0.050 0.000 0.933 94 D HN 0.166 nan 8.370 nan 0.000 0.513 95 I N 1.268 121.788 120.570 -0.083 0.000 2.420 95 I HA 0.186 4.355 4.170 -0.000 0.000 0.282 95 I C -1.849 174.282 176.117 0.023 0.000 1.019 95 I CA -1.981 59.278 61.300 -0.069 0.000 1.130 95 I CB 2.391 40.218 38.000 -0.287 0.000 1.262 95 I HN -0.381 nan 8.210 nan 0.000 0.454 96 P HA -0.072 nan 4.420 nan 0.000 0.222 96 P C 1.399 178.745 177.300 0.076 0.000 1.147 96 P CA 1.007 64.148 63.100 0.068 0.000 0.790 96 P CB 0.332 32.068 31.700 0.060 0.000 0.780 97 S N -1.505 114.249 115.700 0.090 0.000 2.489 97 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 97 S C 0.576 175.216 174.600 0.067 0.000 0.995 97 S CA -0.183 58.072 58.200 0.092 0.000 0.934 97 S CB -0.804 62.505 63.200 0.182 0.000 0.771 97 S HN 0.095 nan 8.310 nan 0.000 0.522 98 F N 2.035 121.937 119.950 -0.080 0.000 2.572 98 F HA 0.406 4.933 4.527 -0.000 0.000 0.370 98 F C 1.410 177.208 175.800 -0.004 0.000 1.103 98 F CA 0.818 58.786 58.000 -0.054 0.000 1.286 98 F CB -0.035 38.918 39.000 -0.078 0.000 1.105 98 F HN 0.243 nan 8.300 nan 0.000 0.583 99 G N 3.418 111.730 108.800 -0.813 0.000 2.579 99 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 99 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 99 G C 0.473 175.012 174.900 -0.601 0.000 1.201 99 G CA 0.056 44.648 45.100 -0.847 0.000 0.710 99 G HN 1.452 nan 8.290 nan 0.000 0.516 100 A N 1.495 124.115 122.820 -0.333 0.000 2.507 100 A HA 0.428 4.748 4.320 -0.000 0.000 0.235 100 A C 1.342 178.793 177.584 -0.222 0.000 1.070 100 A CA 1.090 52.988 52.037 -0.232 0.000 0.768 100 A CB 0.111 19.041 19.000 -0.116 0.000 1.011 100 A HN 0.770 nan 8.150 nan 0.000 0.502 101 D N 1.787 122.074 120.400 -0.189 0.000 2.403 101 D HA -0.084 4.555 4.640 -0.000 0.000 0.227 101 D C 1.258 177.521 176.300 -0.062 0.000 0.995 101 D CA 1.140 55.051 54.000 -0.148 0.000 0.928 101 D CB -0.348 40.377 40.800 -0.126 0.000 0.887 101 D HN 0.631 nan 8.370 nan 0.000 0.529 102 G N 0.313 109.094 108.800 -0.032 0.000 2.777 102 G HA2 0.231 4.191 3.960 -0.000 0.000 0.211 102 G HA3 0.231 4.191 3.960 -0.000 0.000 0.211 102 G C 0.778 175.738 174.900 0.100 0.000 1.149 102 G CA 0.243 45.363 45.100 0.034 0.000 0.785 102 G HN 0.405 nan 8.290 nan 0.000 0.536 103 A N 0.613 123.484 122.820 0.084 0.000 3.030 103 A HA 0.669 4.989 4.320 -0.000 0.000 0.335 103 A C -1.747 175.922 177.584 0.142 0.000 1.089 103 A CA -0.975 51.161 52.037 0.165 0.000 0.807 103 A CB 1.320 20.419 19.000 0.164 0.000 1.099 103 A HN 0.036 nan 8.150 nan 0.000 0.474 104 P HA -0.050 nan 4.420 nan 0.000 0.224 104 P C 1.516 178.946 177.300 0.217 0.000 1.157 104 P CA 0.176 63.365 63.100 0.149 0.000 0.799 104 P CB 0.294 32.054 31.700 0.099 0.000 0.809 105 L N -0.613 120.737 121.223 0.211 0.000 2.044 105 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 105 L C 2.165 179.159 176.870 0.207 0.000 1.075 105 L CA 1.624 56.586 54.840 0.203 0.000 0.747 105 L CB -1.594 40.597 42.059 0.221 0.000 0.903 105 L HN -0.154 nan 8.230 nan 0.000 0.435 106 L N -1.385 119.978 121.223 0.233 0.000 2.013 106 L HA -0.320 4.020 4.340 -0.000 0.000 0.212 106 L C 2.560 179.636 176.870 0.343 0.000 1.073 106 L CA 2.177 57.136 54.840 0.199 0.000 0.753 106 L CB -0.696 41.457 42.059 0.157 0.000 0.890 106 L HN 0.584 nan 8.230 nan 0.000 0.432 107 W N 0.531 121.938 121.300 0.177 0.000 2.333 107 W HA -0.251 4.409 4.660 0.000 0.000 0.316 107 W C 2.384 178.981 176.519 0.131 0.000 1.215 107 W CA 2.116 59.555 57.345 0.156 0.000 1.278 107 W CB -0.358 29.084 29.460 -0.031 0.000 1.154 107 W HN 0.156 nan 8.180 nan 0.000 0.486 108 T N 2.174 116.840 114.554 0.186 0.000 2.635 108 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 108 T C 1.962 176.603 174.700 -0.098 0.000 1.040 108 T CA 2.155 64.269 62.100 0.023 0.000 1.156 108 T CB -0.808 68.094 68.868 0.057 0.000 0.863 108 T HN 0.129 nan 8.240 nan 0.000 0.430 109 L N 0.110 121.290 121.223 -0.071 0.000 2.013 109 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 109 L C 2.681 179.445 176.870 -0.176 0.000 1.073 109 L CA 1.710 56.449 54.840 -0.168 0.000 0.753 109 L CB -0.710 41.304 42.059 -0.076 0.000 0.890 109 L HN 0.447 nan 8.230 nan 0.000 0.432 110 H N 0.134 119.089 119.070 -0.191 0.000 2.321 110 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 110 H C 2.172 177.330 175.328 -0.283 0.000 1.087 110 H CA 2.056 57.961 56.048 -0.238 0.000 1.319 110 H CB 0.284 29.917 29.762 -0.216 0.000 1.379 110 H HN 0.252 nan 8.280 nan 0.000 0.501 111 E N 0.445 120.521 120.200 -0.207 0.000 2.070 111 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 111 E C 2.153 178.630 176.600 -0.205 0.000 1.004 111 E CA 0.740 56.999 56.400 -0.236 0.000 0.805 111 E CB -0.315 29.233 29.700 -0.253 0.000 0.744 111 E HN 0.242 nan 8.360 nan 0.000 0.451 112 L N -0.592 120.491 121.223 -0.234 0.000 2.549 112 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 112 L C 1.185 177.908 176.870 -0.245 0.000 1.158 112 L CA 1.505 56.187 54.840 -0.263 0.000 0.842 112 L CB -1.147 40.641 42.059 -0.451 0.000 0.952 112 L HN 0.311 nan 8.230 nan 0.000 0.452 116 Q N 1.153 120.933 119.800 -0.034 0.000 2.356 116 Q HA 0.678 5.018 4.340 -0.000 0.000 0.270 116 Q C -1.407 174.596 176.000 0.005 0.000 1.058 116 Q CA -0.546 55.253 55.803 -0.007 0.000 0.802 116 Q CB 2.374 31.153 28.738 0.068 0.000 1.303 116 Q HN 0.182 nan 8.270 nan 0.000 0.444 117 I N 3.570 124.112 120.570 -0.046 0.000 2.647 117 I HA 0.606 4.775 4.170 -0.000 0.000 0.295 117 I C -1.529 174.512 176.117 -0.127 0.000 1.078 117 I CA -1.026 60.248 61.300 -0.044 0.000 1.048 117 I CB 2.116 40.080 38.000 -0.059 0.000 1.239 117 I HN 0.575 nan 8.210 nan 0.000 0.421 118 V N 7.075 126.887 119.914 -0.170 0.000 2.604 118 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 118 V C -1.460 174.416 176.094 -0.365 0.000 1.043 118 V CA -0.514 61.575 62.300 -0.351 0.000 0.888 118 V CB 1.812 33.253 31.823 -0.636 0.000 0.995 118 V HN 0.687 nan 8.190 nan 0.000 0.429 119 L N 4.785 125.796 121.223 -0.355 0.000 2.295 119 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 119 L C 0.190 176.922 176.870 -0.229 0.000 1.035 119 L CA -0.216 54.431 54.840 -0.322 0.000 0.806 119 L CB 1.859 43.647 42.059 -0.452 0.000 1.214 119 L HN 0.870 nan 8.230 nan 0.000 0.426 120 S N 5.446 121.059 115.700 -0.145 0.000 2.733 120 S HA 0.480 4.950 4.470 -0.000 0.000 0.307 120 S C -2.498 172.111 174.600 0.015 0.000 1.127 120 S CA -1.495 56.632 58.200 -0.123 0.000 1.097 120 S CB 1.199 64.233 63.200 -0.278 0.000 1.003 120 S HN 0.276 nan 8.310 nan 0.000 0.477 121 P HA 0.132 nan 4.420 nan 0.000 0.268 121 P C -1.037 176.112 177.300 -0.251 0.000 1.204 121 P CA -0.530 62.444 63.100 -0.211 0.000 0.768 121 P CB 0.430 32.054 31.700 -0.127 0.000 0.842 122 L N 5.327 126.323 121.223 -0.378 0.000 2.280 122 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 122 L C 0.870 177.585 176.870 -0.258 0.000 1.023 122 L CA -0.010 54.669 54.840 -0.269 0.000 0.819 122 L CB 0.457 42.351 42.059 -0.275 0.000 1.212 122 L HN 0.346 nan 8.230 nan 0.000 0.420 123 R N 1.754 122.148 120.500 -0.177 0.000 2.575 123 R HA 0.659 4.999 4.340 -0.000 0.000 0.293 123 R C -0.895 175.338 176.300 -0.111 0.000 0.983 123 R CA -0.513 55.499 56.100 -0.148 0.000 0.887 123 R CB 2.297 32.524 30.300 -0.121 0.000 1.184 123 R HN 0.503 nan 8.270 nan 0.000 0.445 124 S N 1.141 116.778 115.700 -0.106 0.000 2.707 124 S HA 0.454 4.924 4.470 -0.000 0.000 0.303 124 S C 0.265 174.822 174.600 -0.071 0.000 1.132 124 S CA 0.072 58.221 58.200 -0.084 0.000 1.046 124 S CB 1.344 64.488 63.200 -0.093 0.000 1.004 124 S HN 0.922 nan 8.310 nan 0.000 0.483 125 G N 3.118 111.885 108.800 -0.055 0.000 2.393 125 G HA2 0.013 3.972 3.960 -0.000 0.000 0.299 125 G HA3 0.013 3.972 3.960 -0.000 0.000 0.299 125 G C 1.285 176.157 174.900 -0.047 0.000 0.990 125 G CA 0.857 45.931 45.100 -0.045 0.000 1.118 125 G HN 2.169 nan 8.290 nan 0.000 0.513 126 G N -0.918 107.852 108.800 -0.050 0.000 2.284 126 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 126 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 126 G C 0.634 175.497 174.900 -0.061 0.000 1.012 126 G CA 1.209 46.280 45.100 -0.048 0.000 0.618 126 G HN 1.345 nan 8.290 nan 0.000 0.521 127 R N 0.500 120.957 120.500 -0.072 0.000 2.407 127 R HA 0.574 4.913 4.340 -0.000 0.000 0.303 127 R C -0.136 176.089 176.300 -0.125 0.000 0.981 127 R CA -0.529 55.519 56.100 -0.086 0.000 0.905 127 R CB 1.265 31.518 30.300 -0.077 0.000 1.099 127 R HN 0.065 nan 8.270 nan 0.000 0.459 128 V N 7.279 127.101 119.914 -0.153 0.000 2.427 128 V HA 0.046 4.166 4.120 -0.000 0.000 0.268 128 V C 1.451 177.394 176.094 -0.252 0.000 1.046 128 V CA 0.084 62.236 62.300 -0.246 0.000 0.970 128 V CB 0.880 32.513 31.823 -0.317 0.000 1.001 128 V HN 0.782 nan 8.190 nan 0.000 0.476 129 I N 2.155 122.565 120.570 -0.267 0.000 3.462 129 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 129 I C 0.804 176.762 176.117 -0.265 0.000 1.236 129 I CA 0.713 61.877 61.300 -0.226 0.000 1.418 129 I CB 0.435 38.316 38.000 -0.198 0.000 1.102 129 I HN 0.636 nan 8.210 nan 0.000 0.441 130 G N 0.602 109.167 108.800 -0.393 0.000 2.427 130 G HA2 0.511 4.470 3.960 -0.000 0.000 0.306 130 G HA3 0.511 4.470 3.960 -0.000 0.000 0.306 130 G C -2.040 172.477 174.900 -0.639 0.000 1.280 130 G CA -0.582 44.290 45.100 -0.381 0.000 0.837 130 G HN 0.048 nan 8.290 nan 0.000 0.482 131 F N -0.554 119.303 119.950 -0.154 0.000 2.591 131 F HA 0.642 5.169 4.527 -0.001 0.000 0.309 131 F C -0.295 175.394 175.800 -0.185 0.000 1.098 131 F CA -0.735 57.160 58.000 -0.174 0.000 0.937 131 F CB 2.404 41.295 39.000 -0.181 0.000 1.250 131 F HN 0.470 nan 8.300 nan 0.000 0.447 132 L N 2.447 123.647 121.223 -0.039 0.000 2.307 132 L HA 0.803 5.143 4.340 -0.000 0.000 0.282 132 L C -0.350 176.339 176.870 -0.301 0.000 1.051 132 L CA 0.169 54.906 54.840 -0.173 0.000 0.804 132 L CB 1.403 43.312 42.059 -0.250 0.000 1.197 132 L HN 0.536 nan 8.230 nan 0.000 0.431 133 S N 3.806 119.302 115.700 -0.340 0.000 2.540 133 S HA 0.795 5.264 4.470 -0.000 0.000 0.275 133 S C -1.465 172.973 174.600 -0.269 0.000 1.123 133 S CA -0.479 57.515 58.200 -0.344 0.000 0.907 133 S CB 0.605 63.722 63.200 -0.139 0.000 1.081 133 S HN 0.380 nan 8.310 nan 0.000 0.476 134 F N 2.544 122.369 119.950 -0.208 0.000 2.546 134 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 134 F C 0.085 175.862 175.800 -0.039 0.000 1.076 134 F CA -1.123 56.737 58.000 -0.234 0.000 0.928 134 F CB 2.038 40.806 39.000 -0.386 0.000 1.189 134 F HN 0.474 nan 8.300 nan 0.000 0.465 135 V N -0.714 119.381 119.914 0.301 0.000 2.823 135 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 135 V C -0.690 175.570 176.094 0.277 0.000 1.072 135 V CA -0.739 61.708 62.300 0.245 0.000 0.937 135 V CB 1.592 33.554 31.823 0.233 0.000 1.013 135 V HN 0.691 nan 8.190 nan 0.000 0.430 136 S N 1.519 117.337 115.700 0.197 0.000 2.564 136 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 136 S C 0.718 175.365 174.600 0.079 0.000 1.124 136 S CA -0.080 58.222 58.200 0.170 0.000 0.869 136 S CB 1.846 65.168 63.200 0.202 0.000 1.105 136 S HN 1.455 nan 8.310 nan 0.000 0.472 137 A N 0.926 123.775 122.820 0.049 0.000 1.930 137 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 137 A C 0.654 178.230 177.584 -0.013 0.000 1.176 137 A CA 0.825 52.853 52.037 -0.015 0.000 0.632 137 A CB -0.250 18.735 19.000 -0.024 0.000 0.819 137 A HN 0.778 nan 8.150 nan 0.000 0.445 138 E N 0.550 120.763 120.200 0.022 0.000 2.301 138 E HA 0.239 4.589 4.350 -0.000 0.000 0.275 138 E C -0.914 175.722 176.600 0.060 0.000 1.030 138 E CA -0.270 56.146 56.400 0.026 0.000 0.852 138 E CB 0.700 30.414 29.700 0.023 0.000 1.060 138 E HN 0.399 nan 8.360 nan 0.000 0.401 139 E N 3.258 123.489 120.200 0.051 0.000 1.856 139 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 139 E C -0.154 176.511 176.600 0.108 0.000 1.137 139 E CA -0.161 56.290 56.400 0.085 0.000 1.007 139 E CB 0.401 30.132 29.700 0.051 0.000 1.117 139 E HN 0.215 nan 8.360 nan 0.000 0.438 140 K N 3.046 123.536 120.400 0.150 0.000 2.319 140 K HA 0.064 4.384 4.320 -0.000 0.000 0.265 140 K C -0.134 176.547 176.600 0.135 0.000 1.000 140 K CA -0.569 55.774 56.287 0.094 0.000 0.943 140 K CB 0.665 33.187 32.500 0.036 0.000 0.950 140 K HN 0.242 nan 8.250 nan 0.000 0.485 141 L N 4.413 125.660 121.223 0.039 0.000 2.360 141 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 141 L C -1.425 175.454 176.870 0.014 0.000 1.121 141 L CA 0.266 55.151 54.840 0.075 0.000 0.845 141 L CB 0.002 42.081 42.059 0.034 0.000 1.143 141 L HN 0.522 nan 8.230 nan 0.000 0.452 142 W N 5.404 126.747 121.300 0.072 0.000 2.288 142 W HA 0.460 5.120 4.660 -0.000 0.000 0.325 142 W C 0.560 177.126 176.519 0.079 0.000 1.019 142 W CA -0.302 57.097 57.345 0.091 0.000 1.403 142 W CB 1.068 30.576 29.460 0.080 0.000 1.226 142 W HN 0.765 nan 8.180 nan 0.000 0.391 143 S N 0.718 116.538 115.700 0.200 0.000 2.596 143 S HA -0.065 4.405 4.470 -0.000 0.000 0.260 143 S C 1.145 175.867 174.600 0.203 0.000 1.336 143 S CA 0.317 58.610 58.200 0.156 0.000 0.993 143 S CB 1.083 64.335 63.200 0.088 0.000 0.923 143 S HN 0.560 nan 8.310 nan 0.000 0.567 144 D N 1.468 121.956 120.400 0.146 0.000 2.117 144 D HA 0.008 4.647 4.640 -0.000 0.000 0.197 144 D C 2.088 178.477 176.300 0.150 0.000 0.987 144 D CA 1.833 55.915 54.000 0.137 0.000 0.829 144 D CB -0.926 39.931 40.800 0.095 0.000 0.961 144 D HN 0.710 nan 8.370 nan 0.000 0.460 145 G N 0.029 108.907 108.800 0.130 0.000 2.418 145 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 145 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 145 G C 1.409 176.426 174.900 0.196 0.000 1.158 145 G CA 1.015 46.193 45.100 0.130 0.000 0.771 145 G HN 0.223 nan 8.290 nan 0.000 0.545 146 D N 0.876 121.419 120.400 0.239 0.000 2.116 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 146 D C 2.451 179.089 176.300 0.563 0.000 0.998 146 D CA 1.100 55.349 54.000 0.415 0.000 0.836 146 D CB -0.190 40.806 40.800 0.328 0.000 0.951 146 D HN 0.286 nan 8.370 nan 0.000 0.449 147 K N 0.376 121.041 120.400 0.442 0.000 2.057 147 K HA -0.000 4.319 4.320 -0.000 0.000 0.206 147 K C 2.364 179.083 176.600 0.197 0.000 1.050 147 K CA 0.867 57.330 56.287 0.294 0.000 0.935 147 K CB -0.010 32.604 32.500 0.190 0.000 0.715 147 K HN -0.084 nan 8.250 nan 0.000 0.439 148 S N 1.312 117.122 115.700 0.183 0.000 2.359 148 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 148 S C 1.727 176.430 174.600 0.171 0.000 1.035 148 S CA 0.949 59.234 58.200 0.142 0.000 1.018 148 S CB -0.253 63.017 63.200 0.118 0.000 0.876 148 S HN 0.242 nan 8.310 nan 0.000 0.448 149 L N 0.796 122.167 121.223 0.246 0.000 2.012 149 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 149 L C 2.362 179.438 176.870 0.343 0.000 1.073 149 L CA 1.505 56.526 54.840 0.301 0.000 0.748 149 L CB -0.468 41.828 42.059 0.396 0.000 0.891 149 L HN 0.321 nan 8.230 nan 0.000 0.431 150 L N -0.692 120.753 121.223 0.370 0.000 2.042 150 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 150 L C 2.704 179.619 176.870 0.075 0.000 1.076 150 L CA 1.866 56.805 54.840 0.165 0.000 0.749 150 L CB -0.654 41.379 42.059 -0.043 0.000 0.893 150 L HN 0.149 nan 8.230 nan 0.000 0.432 151 S N -0.764 114.978 115.700 0.070 0.000 2.343 151 S HA -0.141 4.328 4.470 -0.000 0.000 0.219 151 S C 1.957 176.585 174.600 0.046 0.000 1.033 151 S CA 1.276 59.495 58.200 0.031 0.000 1.014 151 S CB -0.855 62.365 63.200 0.033 0.000 0.915 151 S HN 0.676 nan 8.310 nan 0.000 0.435 152 G N 0.407 109.253 108.800 0.078 0.000 2.469 152 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 152 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 152 G C 1.524 176.470 174.900 0.076 0.000 1.150 152 G CA 1.117 46.260 45.100 0.071 0.000 0.763 152 G HN 0.466 nan 8.290 nan 0.000 0.561 153 V N 0.479 120.461 119.914 0.114 0.000 2.548 153 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 153 V C 2.940 179.085 176.094 0.085 0.000 1.055 153 V CA 2.398 64.773 62.300 0.125 0.000 1.065 153 V CB -0.174 31.774 31.823 0.208 0.000 0.681 153 V HN 0.341 nan 8.190 nan 0.000 0.462 154 S N -0.135 115.595 115.700 0.051 0.000 2.419 154 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 154 S C 2.126 176.719 174.600 -0.012 0.000 1.016 154 S CA 1.532 59.732 58.200 -0.000 0.000 0.974 154 S CB -0.209 62.960 63.200 -0.052 0.000 0.786 154 S HN 0.707 nan 8.310 nan 0.000 0.492 155 S N 1.645 117.344 115.700 -0.001 0.000 2.359 155 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 155 S C 2.198 176.791 174.600 -0.011 0.000 1.035 155 S CA 1.431 59.623 58.200 -0.014 0.000 1.018 155 S CB -0.373 62.827 63.200 -0.001 0.000 0.876 155 S HN 0.541 nan 8.310 nan 0.000 0.448 156 S N 1.485 117.191 115.700 0.010 0.000 2.383 156 S HA 0.083 4.553 4.470 -0.000 0.000 0.227 156 S C 1.786 176.394 174.600 0.014 0.000 1.026 156 S CA 0.841 59.046 58.200 0.009 0.000 0.981 156 S CB -0.369 62.843 63.200 0.020 0.000 0.818 156 S HN 0.411 nan 8.310 nan 0.000 0.472 157 I N 1.796 122.389 120.570 0.039 0.000 2.394 157 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 157 I C 2.656 178.791 176.117 0.029 0.000 1.136 157 I CA 0.818 62.174 61.300 0.092 0.000 1.425 157 I CB -0.478 37.597 38.000 0.126 0.000 1.079 157 I HN 0.258 nan 8.210 nan 0.000 0.425 158 A N 1.386 124.183 122.820 -0.038 0.000 1.883 158 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 158 A C 2.161 179.688 177.584 -0.094 0.000 1.186 158 A CA 1.506 53.485 52.037 -0.098 0.000 0.624 158 A CB -0.504 18.433 19.000 -0.104 0.000 0.822 158 A HN 0.303 nan 8.150 nan 0.000 0.444 159 I N -0.163 120.372 120.570 -0.059 0.000 2.500 159 I HA -0.108 4.061 4.170 -0.000 0.000 0.252 159 I C 2.847 178.934 176.117 -0.050 0.000 1.142 159 I CA 1.042 62.305 61.300 -0.061 0.000 1.451 159 I CB -1.754 36.219 38.000 -0.045 0.000 1.093 159 I HN 0.338 nan 8.210 nan 0.000 0.430 160 A N 1.046 123.865 122.820 -0.002 0.000 1.908 160 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 160 A C 2.524 180.179 177.584 0.118 0.000 1.181 160 A CA 2.051 54.123 52.037 0.058 0.000 0.627 160 A CB -0.876 18.165 19.000 0.068 0.000 0.818 160 A HN 0.250 nan 8.150 nan 0.000 0.445 161 V N -0.564 119.363 119.914 0.022 0.000 2.379 161 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 161 V C 2.735 178.675 176.094 -0.257 0.000 1.044 161 V CA 2.039 64.166 62.300 -0.289 0.000 1.036 161 V CB -0.957 30.442 31.823 -0.706 0.000 0.664 161 V HN 0.672 nan 8.190 nan 0.000 0.453 162 S N 1.087 116.664 115.700 -0.206 0.000 2.372 162 S HA -0.311 4.159 4.470 -0.000 0.000 0.227 162 S C 1.948 176.428 174.600 -0.200 0.000 1.044 162 S CA 2.401 60.494 58.200 -0.177 0.000 1.050 162 S CB -0.534 62.580 63.200 -0.143 0.000 0.901 162 S HN 0.640 nan 8.310 nan 0.000 0.447 163 N N 1.504 120.065 118.700 -0.232 0.000 2.166 163 N HA 0.058 4.798 4.740 -0.000 0.000 0.186 163 N C 1.857 176.978 175.510 -0.649 0.000 1.019 163 N CA 1.336 54.105 53.050 -0.468 0.000 0.856 163 N CB -0.903 37.358 38.487 -0.376 0.000 0.993 163 N HN 0.549 nan 8.380 nan 0.000 0.426 164 A N 0.529 123.214 122.820 -0.225 0.000 1.898 164 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 164 A C 1.954 179.553 177.584 0.025 0.000 1.181 164 A CA 0.899 52.943 52.037 0.012 0.000 0.620 164 A CB -0.536 18.677 19.000 0.355 0.000 0.819 164 A HN 0.120 nan 8.150 nan 0.000 0.442 165 L N -0.352 120.870 121.223 -0.000 0.000 2.131 165 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 165 L C 2.895 179.752 176.870 -0.022 0.000 1.092 165 L CA 1.690 56.540 54.840 0.017 0.000 0.759 165 L CB -1.404 40.640 42.059 -0.026 0.000 0.903 165 L HN 0.432 nan 8.230 nan 0.000 0.435 166 A N -1.347 121.398 122.820 -0.125 0.000 1.855 166 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 166 A C 2.253 179.880 177.584 0.072 0.000 1.191 166 A CA 1.295 53.284 52.037 -0.080 0.000 0.613 166 A CB -0.959 17.940 19.000 -0.169 0.000 0.829 166 A HN 0.460 nan 8.150 nan 0.000 0.442 167 Y N -0.597 119.732 120.300 0.047 0.000 2.315 167 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 167 Y C 2.590 178.518 175.900 0.047 0.000 1.154 167 Y CA 0.856 58.983 58.100 0.046 0.000 1.229 167 Y CB -0.068 38.425 38.460 0.054 0.000 0.980 167 Y HN 0.414 nan 8.280 nan 0.000 0.540 168 E N 0.982 121.297 120.200 0.191 0.000 2.047 168 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 168 E C 1.962 178.619 176.600 0.095 0.000 0.987 168 E CA 1.170 57.648 56.400 0.130 0.000 0.799 168 E CB -0.200 29.567 29.700 0.112 0.000 0.752 168 E HN 0.281 nan 8.360 nan 0.000 0.449 169 E N -0.195 120.054 120.200 0.081 0.000 2.058 169 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 169 E C 1.979 178.619 176.600 0.067 0.000 0.997 169 E CA 0.871 57.307 56.400 0.060 0.000 0.801 169 E CB -0.206 29.521 29.700 0.045 0.000 0.746 169 E HN 0.211 nan 8.360 nan 0.000 0.450 170 L N 1.415 122.694 121.223 0.093 0.000 2.081 170 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 170 L C 2.418 179.327 176.870 0.065 0.000 1.080 170 L CA 1.781 56.674 54.840 0.088 0.000 0.754 170 L CB -0.730 41.410 42.059 0.135 0.000 0.893 170 L HN 0.220 nan 8.230 nan 0.000 0.433 171 R N -1.981 118.562 120.500 0.072 0.000 2.299 171 R HA -0.006 4.334 4.340 -0.000 0.000 0.197 171 R C 1.530 177.853 176.300 0.039 0.000 0.971 171 R CA 0.271 56.400 56.100 0.049 0.000 1.030 171 R CB -0.170 30.162 30.300 0.052 0.000 0.932 171 R HN 0.349 nan 8.270 nan 0.000 0.477 172 Q N 1.338 121.163 119.800 0.042 0.000 2.165 172 Q HA 0.081 4.421 4.340 -0.000 0.000 0.197 172 Q C 1.839 177.855 176.000 0.026 0.000 0.952 172 Q CA 1.007 56.829 55.803 0.032 0.000 0.848 172 Q CB 0.039 28.797 28.738 0.032 0.000 0.931 172 Q HN 0.399 nan 8.270 nan 0.000 0.470 173 R N 0.966 121.483 120.500 0.029 0.000 2.285 173 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 173 R C 1.235 177.547 176.300 0.020 0.000 1.068 173 R CA 0.138 56.252 56.100 0.023 0.000 1.004 173 R CB 0.060 30.376 30.300 0.026 0.000 0.873 173 R HN 0.336 nan 8.270 nan 0.000 0.467 174 E N 0.000 120.213 120.200 0.021 0.000 2.725 174 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 174 E CA 0.000 56.409 56.400 0.016 0.000 0.976 174 E CB 0.000 29.709 29.700 0.015 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440