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 2idg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIGRAKVYAT LSKIFYHLFY DEAIPKDCRE IIEKFGEIDF NLRSVLVREL DATA SEQUENCE RGSVLIKDXP QSLAEVYESV XKDFYERYGF QASELHADHI AVELAFXSKL DATA SEQUENCE VEREISLAQQ XKEEELYKIR AAQHRFIKAH LQPLVKNLPS APLLNFVRDF DATA SEQUENCE VREDAKYLY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.118 62.100 0.031 0.000 1.349 2 T CB 0.000 68.902 68.868 0.056 0.000 0.612 3 I N 1.683 122.279 120.570 0.042 0.000 3.940 3 I HA 0.033 4.194 4.170 -0.014 0.000 0.148 3 I C 2.521 178.675 176.117 0.061 0.000 0.729 3 I CA 3.515 64.844 61.300 0.048 0.000 0.920 3 I CB -1.517 36.510 38.000 0.046 0.000 0.732 3 I HN 1.372 nan 8.210 nan 0.000 0.270 4 G N -2.526 106.324 108.800 0.085 0.000 2.340 4 G HA2 -0.090 3.861 3.960 -0.014 0.000 0.106 4 G HA3 -0.090 3.861 3.960 -0.014 0.000 0.106 4 G C 1.097 176.089 174.900 0.153 0.000 2.445 4 G CA 0.804 45.967 45.100 0.106 0.000 1.363 4 G HN 0.790 nan 8.290 nan 0.000 0.412 5 R N 1.142 121.734 120.500 0.154 0.000 2.083 5 R HA 0.094 4.426 4.340 -0.014 0.000 0.237 5 R C 3.016 179.538 176.300 0.370 0.000 1.137 5 R CA 2.058 58.325 56.100 0.278 0.000 0.951 5 R CB -0.447 29.972 30.300 0.199 0.000 0.851 5 R HN 0.501 nan 8.270 nan 0.000 0.434 6 A N 1.480 124.442 122.820 0.237 0.000 1.933 6 A HA -0.217 4.094 4.320 -0.014 0.000 0.218 6 A C 2.103 179.785 177.584 0.164 0.000 1.175 6 A CA 1.620 53.774 52.037 0.195 0.000 0.628 6 A CB -0.336 18.716 19.000 0.088 0.000 0.814 6 A HN 0.250 nan 8.150 nan 0.000 0.444 7 K N -0.310 120.163 120.400 0.123 0.000 2.026 7 K HA -0.080 4.231 4.320 -0.014 0.000 0.208 7 K C 1.728 178.365 176.600 0.062 0.000 1.048 7 K CA 1.643 57.982 56.287 0.087 0.000 0.929 7 K CB -0.314 32.234 32.500 0.080 0.000 0.713 7 K HN 0.176 nan 8.250 nan 0.000 0.439 8 V N 0.597 120.523 119.914 0.020 0.000 2.343 8 V HA -0.258 3.853 4.120 -0.014 0.000 0.247 8 V C 1.988 177.956 176.094 -0.210 0.000 1.051 8 V CA 1.813 63.989 62.300 -0.206 0.000 1.036 8 V CB -0.667 30.805 31.823 -0.586 0.000 0.654 8 V HN 0.332 nan 8.190 nan 0.000 0.451 9 Y N 0.479 120.762 120.300 -0.028 0.000 2.145 9 Y HA -0.199 4.341 4.550 -0.017 0.000 0.286 9 Y C 2.580 178.506 175.900 0.043 0.000 1.145 9 Y CA 1.543 59.677 58.100 0.055 0.000 1.148 9 Y CB -0.629 37.895 38.460 0.108 0.000 0.981 9 Y HN 0.195 nan 8.280 nan 0.000 0.507 10 A N -0.259 122.673 122.820 0.186 0.000 1.883 10 A HA -0.229 4.082 4.320 -0.014 0.000 0.217 10 A C 2.239 179.874 177.584 0.085 0.000 1.186 10 A CA 2.436 54.537 52.037 0.107 0.000 0.624 10 A CB -1.318 17.722 19.000 0.066 0.000 0.822 10 A HN 0.436 nan 8.150 nan 0.000 0.444 11 T N 0.592 115.182 114.554 0.059 0.000 2.652 11 T HA -0.121 4.220 4.350 -0.014 0.000 0.267 11 T C 1.847 176.581 174.700 0.057 0.000 1.039 11 T CA 1.500 63.619 62.100 0.033 0.000 1.153 11 T CB -0.455 68.415 68.868 0.003 0.000 0.863 11 T HN 0.351 nan 8.240 nan 0.000 0.428 12 L N 0.836 122.107 121.223 0.080 0.000 2.042 12 L HA -0.147 4.184 4.340 -0.014 0.000 0.210 12 L C 2.930 180.016 176.870 0.360 0.000 1.076 12 L CA 1.246 56.204 54.840 0.196 0.000 0.749 12 L CB -0.663 41.525 42.059 0.214 0.000 0.893 12 L HN 0.309 nan 8.230 nan 0.000 0.432 13 S N -0.010 115.867 115.700 0.296 0.000 2.359 13 S HA -0.254 4.207 4.470 -0.014 0.000 0.224 13 S C 2.379 177.131 174.600 0.254 0.000 1.035 13 S CA 2.043 60.427 58.200 0.307 0.000 1.018 13 S CB -0.106 63.221 63.200 0.213 0.000 0.876 13 S HN 0.423 nan 8.310 nan 0.000 0.448 14 K N 1.072 121.546 120.400 0.123 0.000 2.057 14 K HA 0.051 4.363 4.320 -0.014 0.000 0.207 14 K C 1.963 178.604 176.600 0.069 0.000 1.049 14 K CA 1.606 57.899 56.287 0.011 0.000 0.931 14 K CB -1.246 31.236 32.500 -0.031 0.000 0.714 14 K HN 0.632 nan 8.250 nan 0.000 0.440 15 I N -0.741 119.886 120.570 0.095 0.000 2.099 15 I HA -0.219 3.942 4.170 -0.014 0.000 0.239 15 I C 2.497 178.660 176.117 0.078 0.000 1.066 15 I CA 1.798 63.112 61.300 0.025 0.000 1.324 15 I CB -0.324 37.572 38.000 -0.173 0.000 1.037 15 I HN 0.315 nan 8.210 nan 0.000 0.401 16 F N -0.479 119.601 119.950 0.217 0.000 2.161 16 F HA -0.294 4.226 4.527 -0.012 0.000 0.300 16 F C 2.498 178.469 175.800 0.285 0.000 1.089 16 F CA 1.756 59.917 58.000 0.268 0.000 1.282 16 F CB -0.678 38.499 39.000 0.295 0.000 1.010 16 F HN 0.039 nan 8.300 nan 0.000 0.485 17 Y N -0.070 120.389 120.300 0.266 0.000 2.181 17 Y HA -0.306 4.235 4.550 -0.015 0.000 0.288 17 Y C 2.822 178.846 175.900 0.207 0.000 1.146 17 Y CA 1.745 59.923 58.100 0.130 0.000 1.164 17 Y CB -0.399 38.058 38.460 -0.006 0.000 0.982 17 Y HN 0.017 nan 8.280 nan 0.000 0.515 18 H N 0.090 119.440 119.070 0.466 0.000 2.319 18 H HA -0.187 4.360 4.556 -0.014 0.000 0.299 18 H C 2.362 177.841 175.328 0.250 0.000 1.092 18 H CA 2.038 58.284 56.048 0.329 0.000 1.302 18 H CB -0.633 29.220 29.762 0.151 0.000 1.373 18 H HN 0.394 nan 8.280 nan 0.000 0.497 19 L N -0.458 120.951 121.223 0.310 0.000 2.131 19 L HA -0.166 4.166 4.340 -0.014 0.000 0.210 19 L C 2.414 179.391 176.870 0.180 0.000 1.092 19 L CA 0.687 55.652 54.840 0.209 0.000 0.759 19 L CB -0.561 41.596 42.059 0.162 0.000 0.903 19 L HN 0.095 nan 8.230 nan 0.000 0.435 20 F N -0.627 119.319 119.950 -0.007 0.000 2.287 20 F HA -0.303 4.214 4.527 -0.016 0.000 0.301 20 F C 1.804 177.385 175.800 -0.364 0.000 1.069 20 F CA 1.661 59.493 58.000 -0.278 0.000 1.372 20 F CB -0.013 38.601 39.000 -0.643 0.000 1.056 20 F HN 0.035 nan 8.300 nan 0.000 0.523 21 Y N -1.639 118.766 120.300 0.176 0.000 2.430 21 Y HA 0.139 4.681 4.550 -0.013 0.000 0.248 21 Y C 0.238 176.192 175.900 0.089 0.000 1.108 21 Y CA -0.481 57.706 58.100 0.146 0.000 1.264 21 Y CB 0.352 38.917 38.460 0.175 0.000 1.172 21 Y HN -0.190 nan 8.280 nan 0.000 0.520 22 D N 1.350 121.875 120.400 0.207 0.000 2.943 22 D HA 0.088 4.720 4.640 -0.014 0.000 0.249 22 D C -0.444 175.947 176.300 0.152 0.000 1.231 22 D CA -0.048 54.044 54.000 0.153 0.000 0.979 22 D CB -0.045 40.802 40.800 0.079 0.000 1.053 22 D HN 0.207 nan 8.370 nan 0.000 0.504 23 E N 0.904 121.240 120.200 0.227 0.000 2.485 23 E HA 0.178 4.519 4.350 -0.014 0.000 0.266 23 E C 0.188 176.803 176.600 0.026 0.000 1.090 23 E CA 0.013 56.499 56.400 0.143 0.000 0.987 23 E CB 0.535 30.408 29.700 0.289 0.000 0.974 23 E HN 0.357 nan 8.360 nan 0.000 0.455 24 A N 2.405 125.170 122.820 -0.093 0.000 2.293 24 A HA 0.369 4.680 4.320 -0.014 0.000 0.302 24 A C -0.435 176.966 177.584 -0.304 0.000 1.119 24 A CA -0.658 51.296 52.037 -0.138 0.000 0.823 24 A CB 0.545 19.482 19.000 -0.106 0.000 1.097 24 A HN 0.410 nan 8.150 nan 0.000 0.491 25 I N 2.195 122.599 120.570 -0.276 0.000 2.337 25 I HA 0.222 4.383 4.170 -0.014 0.000 0.291 25 I C -2.175 173.759 176.117 -0.307 0.000 1.046 25 I CA -2.414 58.669 61.300 -0.363 0.000 1.324 25 I CB 0.087 37.766 38.000 -0.534 0.000 1.409 25 I HN 0.311 nan 8.210 nan 0.000 0.494 26 P HA -0.036 nan 4.420 nan 0.000 0.263 26 P C 0.739 177.946 177.300 -0.155 0.000 1.175 26 P CA 0.061 63.054 63.100 -0.179 0.000 0.761 26 P CB 0.445 32.072 31.700 -0.121 0.000 0.794 27 K N 2.150 122.484 120.400 -0.110 0.000 2.504 27 K HA -0.165 4.147 4.320 -0.014 0.000 0.195 27 K C 1.106 177.669 176.600 -0.063 0.000 1.036 27 K CA 1.199 57.435 56.287 -0.083 0.000 0.984 27 K CB -0.225 32.244 32.500 -0.051 0.000 0.788 27 K HN 0.200 nan 8.250 nan 0.000 0.488 28 D N 0.670 121.033 120.400 -0.062 0.000 2.123 28 D HA -0.101 4.530 4.640 -0.014 0.000 0.200 28 D C 1.358 177.629 176.300 -0.048 0.000 0.976 28 D CA 0.915 54.889 54.000 -0.043 0.000 0.831 28 D CB -0.285 40.495 40.800 -0.033 0.000 0.974 28 D HN 0.327 nan 8.370 nan 0.000 0.469 29 C N 0.343 119.596 119.300 -0.078 0.000 2.440 29 C HA 0.069 4.520 4.460 -0.014 0.000 0.278 29 C C 2.612 177.522 174.990 -0.133 0.000 1.295 29 C CA 0.262 59.223 59.018 -0.094 0.000 1.738 29 C CB -0.918 26.758 27.740 -0.107 0.000 1.987 29 C HN 0.369 nan 8.230 nan 0.000 0.492 30 R N 0.834 121.218 120.500 -0.193 0.000 2.094 30 R HA -0.183 4.148 4.340 -0.014 0.000 0.239 30 R C 2.109 178.437 176.300 0.046 0.000 1.137 30 R CA 1.729 57.770 56.100 -0.098 0.000 0.943 30 R CB -0.486 29.780 30.300 -0.056 0.000 0.850 30 R HN 0.654 nan 8.270 nan 0.000 0.433 31 E N 0.556 120.760 120.200 0.007 0.000 2.065 31 E HA -0.248 4.093 4.350 -0.014 0.000 0.201 31 E C 2.108 178.724 176.600 0.026 0.000 1.016 31 E CA 1.684 58.093 56.400 0.014 0.000 0.818 31 E CB -0.307 29.390 29.700 -0.005 0.000 0.749 31 E HN 0.330 nan 8.360 nan 0.000 0.453 32 I N 0.899 121.485 120.570 0.027 0.000 2.151 32 I HA -0.303 3.858 4.170 -0.014 0.000 0.243 32 I C 2.307 178.511 176.117 0.145 0.000 1.080 32 I CA 0.918 62.255 61.300 0.063 0.000 1.339 32 I CB -0.228 37.806 38.000 0.056 0.000 1.039 32 I HN 0.167 nan 8.210 nan 0.000 0.409 33 I N 0.301 120.931 120.570 0.100 0.000 2.406 33 I HA -0.171 3.990 4.170 -0.014 0.000 0.249 33 I C 2.355 178.522 176.117 0.084 0.000 1.122 33 I CA 1.431 62.753 61.300 0.038 0.000 1.431 33 I CB -1.185 36.752 38.000 -0.105 0.000 1.087 33 I HN 0.317 nan 8.210 nan 0.000 0.424 34 E N 0.819 121.070 120.200 0.085 0.000 2.338 34 E HA -0.189 4.153 4.350 -0.014 0.000 0.197 34 E C 1.854 178.474 176.600 0.033 0.000 1.007 34 E CA 0.485 56.911 56.400 0.043 0.000 0.849 34 E CB -0.007 29.725 29.700 0.054 0.000 0.774 34 E HN 0.433 nan 8.360 nan 0.000 0.506 35 K N -0.046 120.364 120.400 0.017 0.000 2.280 35 K HA -0.108 4.203 4.320 -0.014 0.000 0.202 35 K C 0.851 177.328 176.600 -0.205 0.000 1.047 35 K CA 0.796 57.008 56.287 -0.125 0.000 0.942 35 K CB -0.009 32.354 32.500 -0.229 0.000 0.739 35 K HN 0.118 nan 8.250 nan 0.000 0.457 36 F N 0.804 120.754 119.950 -0.001 0.000 2.664 36 F HA 0.182 4.702 4.527 -0.013 0.000 0.301 36 F C 0.933 176.762 175.800 0.049 0.000 1.126 36 F CA 0.013 58.052 58.000 0.066 0.000 1.373 36 F CB 0.370 39.484 39.000 0.190 0.000 1.042 36 F HN 0.018 nan 8.300 nan 0.000 0.535 37 G N 0.654 109.523 108.800 0.115 0.000 2.675 37 G HA2 -0.168 3.783 3.960 -0.014 0.000 0.686 37 G HA3 -0.168 3.783 3.960 -0.014 0.000 0.686 37 G C -0.733 174.182 174.900 0.025 0.000 1.215 37 G CA -1.239 43.903 45.100 0.069 0.000 0.777 37 G HN 0.209 nan 8.290 nan 0.000 0.638 38 E N -0.168 120.029 120.200 -0.005 0.000 2.344 38 E HA 0.469 4.810 4.350 -0.014 0.000 0.270 38 E C 0.903 177.449 176.600 -0.091 0.000 1.021 38 E CA 0.555 56.927 56.400 -0.046 0.000 0.887 38 E CB 0.826 30.506 29.700 -0.034 0.000 0.997 38 E HN 0.801 nan 8.360 nan 0.000 0.429 39 I N -1.216 119.240 120.570 -0.191 0.000 3.191 39 I HA 0.515 4.676 4.170 -0.014 0.000 0.313 39 I C -1.235 174.601 176.117 -0.468 0.000 1.193 39 I CA -1.352 59.772 61.300 -0.294 0.000 0.968 39 I CB 2.382 40.169 38.000 -0.355 0.000 1.262 39 I HN 0.329 nan 8.210 nan 0.000 0.456 40 D N 1.062 121.188 120.400 -0.457 0.000 2.350 40 D HA 0.494 5.126 4.640 -0.014 0.000 0.238 40 D C -0.836 175.108 176.300 -0.593 0.000 0.989 40 D CA -0.580 53.153 54.000 -0.445 0.000 0.921 40 D CB 1.577 42.275 40.800 -0.170 0.000 1.297 40 D HN 0.507 nan 8.370 nan 0.000 0.490 41 F N -0.173 119.744 119.950 -0.055 0.000 2.772 41 F HA 0.282 4.800 4.527 -0.015 0.000 0.302 41 F C 0.886 176.662 175.800 -0.040 0.000 1.136 41 F CA -0.820 57.139 58.000 -0.068 0.000 1.322 41 F CB -0.298 38.651 39.000 -0.086 0.000 0.967 41 F HN 0.271 nan 8.300 nan 0.000 0.513 42 N N 2.359 121.099 118.700 0.068 0.000 3.254 42 N HA 0.181 4.913 4.740 -0.014 0.000 0.308 42 N C -0.969 174.571 175.510 0.050 0.000 1.281 42 N CA 0.329 53.413 53.050 0.056 0.000 1.212 42 N CB -0.364 38.138 38.487 0.026 0.000 1.478 42 N HN 0.279 nan 8.380 nan 0.000 0.548 43 L N 0.118 121.383 121.223 0.070 0.000 2.346 43 L HA 0.704 5.036 4.340 -0.014 0.000 0.274 43 L C 0.852 177.759 176.870 0.063 0.000 1.007 43 L CA -1.134 53.747 54.840 0.069 0.000 0.818 43 L CB 1.520 43.637 42.059 0.097 0.000 1.284 43 L HN 0.129 nan 8.230 nan 0.000 0.424 44 R N 0.297 120.824 120.500 0.044 0.000 2.500 44 R HA 0.453 4.784 4.340 -0.014 0.000 0.277 44 R C 1.079 177.382 176.300 0.006 0.000 1.026 44 R CA -0.008 56.106 56.100 0.024 0.000 1.058 44 R CB 0.492 30.797 30.300 0.009 0.000 1.078 44 R HN 0.861 nan 8.270 nan 0.000 0.509 45 S N 0.157 115.838 115.700 -0.031 0.000 2.383 45 S HA -0.175 4.286 4.470 -0.014 0.000 0.229 45 S C 2.038 176.538 174.600 -0.168 0.000 1.030 45 S CA 1.294 59.419 58.200 -0.125 0.000 1.002 45 S CB -0.450 62.642 63.200 -0.180 0.000 0.829 45 S HN 0.500 nan 8.310 nan 0.000 0.467 46 V N 2.012 121.863 119.914 -0.106 0.000 2.324 46 V HA -0.184 3.927 4.120 -0.014 0.000 0.250 46 V C 2.450 178.507 176.094 -0.062 0.000 1.060 46 V CA 2.076 64.322 62.300 -0.090 0.000 1.042 46 V CB -0.877 30.915 31.823 -0.051 0.000 0.650 46 V HN 0.524 nan 8.190 nan 0.000 0.450 47 L N -0.328 120.880 121.223 -0.024 0.000 2.007 47 L HA -0.071 4.261 4.340 -0.014 0.000 0.205 47 L C 2.357 179.244 176.870 0.029 0.000 1.073 47 L CA 1.832 56.677 54.840 0.008 0.000 0.744 47 L CB -0.498 41.582 42.059 0.034 0.000 0.898 47 L HN 0.095 nan 8.230 nan 0.000 0.435 48 V N 0.682 120.630 119.914 0.057 0.000 2.392 48 V HA -0.335 3.776 4.120 -0.014 0.000 0.249 48 V C 3.268 179.493 176.094 0.219 0.000 1.059 48 V CA 2.366 64.768 62.300 0.170 0.000 1.051 48 V CB -1.449 30.519 31.823 0.242 0.000 0.658 48 V HN 0.671 nan 8.190 nan 0.000 0.455 49 R N 0.080 120.547 120.500 -0.055 0.000 2.159 49 R HA -0.186 4.145 4.340 -0.014 0.000 0.237 49 R C 1.868 178.278 176.300 0.184 0.000 1.131 49 R CA 1.775 57.791 56.100 -0.140 0.000 0.982 49 R CB -0.782 29.187 30.300 -0.551 0.000 0.868 49 R HN 0.612 nan 8.270 nan 0.000 0.453 50 E N 0.186 120.434 120.200 0.081 0.000 2.479 50 E HA 0.128 4.470 4.350 -0.014 0.000 0.193 50 E C 0.324 176.934 176.600 0.016 0.000 1.049 50 E CA -0.001 56.430 56.400 0.052 0.000 0.870 50 E CB 0.173 29.878 29.700 0.007 0.000 0.944 50 E HN 0.582 nan 8.360 nan 0.000 0.492 51 L N 2.500 123.711 121.223 -0.020 0.000 2.436 51 L HA 0.096 4.428 4.340 -0.014 0.000 0.244 51 L C 0.414 177.110 176.870 -0.289 0.000 1.396 51 L CA 0.304 55.042 54.840 -0.170 0.000 1.217 51 L CB -0.472 41.456 42.059 -0.218 0.000 1.420 51 L HN -0.272 nan 8.230 nan 0.000 0.434 52 R N -0.174 120.258 120.500 -0.113 0.000 2.637 52 R HA 0.353 4.684 4.340 -0.014 0.000 0.291 52 R C 1.171 177.460 176.300 -0.018 0.000 0.963 52 R CA -0.376 55.697 56.100 -0.044 0.000 0.901 52 R CB 1.681 32.005 30.300 0.040 0.000 1.160 52 R HN 0.322 nan 8.270 nan 0.000 0.457 53 G N 0.837 109.667 108.800 0.050 0.000 2.513 53 G HA2 -0.348 3.603 3.960 -0.014 0.000 0.219 53 G HA3 -0.348 3.603 3.960 -0.014 0.000 0.219 53 G C 1.331 176.169 174.900 -0.104 0.000 1.160 53 G CA 1.468 46.594 45.100 0.044 0.000 0.767 53 G HN 0.643 nan 8.290 nan 0.000 0.571 54 S N -0.391 115.272 115.700 -0.062 0.000 2.515 54 S HA 0.091 4.552 4.470 -0.014 0.000 0.231 54 S C 2.045 176.577 174.600 -0.113 0.000 0.987 54 S CA 1.117 59.215 58.200 -0.171 0.000 0.936 54 S CB 0.219 63.404 63.200 -0.025 0.000 0.766 54 S HN 0.121 nan 8.310 nan 0.000 0.528 55 V N 0.839 120.708 119.914 -0.075 0.000 2.575 55 V HA 0.204 4.315 4.120 -0.014 0.000 0.242 55 V C 2.300 178.353 176.094 -0.068 0.000 1.045 55 V CA 0.936 63.199 62.300 -0.063 0.000 1.065 55 V CB -0.416 31.381 31.823 -0.043 0.000 0.717 55 V HN 0.402 nan 8.190 nan 0.000 0.467 56 L N -0.461 120.719 121.223 -0.072 0.000 2.162 56 L HA 0.154 4.486 4.340 -0.014 0.000 0.205 56 L C 0.900 177.724 176.870 -0.076 0.000 1.086 56 L CA 0.848 55.648 54.840 -0.066 0.000 0.778 56 L CB 0.002 42.023 42.059 -0.063 0.000 0.928 56 L HN 0.188 nan 8.230 nan 0.000 0.446 57 I N 1.252 121.758 120.570 -0.107 0.000 2.357 57 I HA -0.040 4.121 4.170 -0.014 0.000 0.300 57 I C 1.040 177.090 176.117 -0.112 0.000 1.159 57 I CA -0.069 61.160 61.300 -0.119 0.000 1.339 57 I CB 0.320 38.219 38.000 -0.168 0.000 1.458 57 I HN 0.116 nan 8.210 nan 0.000 0.577 58 K N 2.844 123.196 120.400 -0.081 0.000 2.097 58 K HA -0.027 4.284 4.320 -0.014 0.000 0.205 58 K C 0.510 177.070 176.600 -0.068 0.000 1.050 58 K CA 0.828 57.074 56.287 -0.067 0.000 0.938 58 K CB -0.195 32.276 32.500 -0.049 0.000 0.718 58 K HN 0.498 nan 8.250 nan 0.000 0.442 62 Q N 0.457 120.237 119.800 -0.032 0.000 2.170 62 Q HA -0.076 4.256 4.340 -0.014 0.000 0.203 62 Q C 1.231 177.223 176.000 -0.013 0.000 0.976 62 Q CA 2.053 57.840 55.803 -0.027 0.000 0.858 62 Q CB 0.148 28.874 28.738 -0.020 0.000 0.907 62 Q HN 0.545 nan 8.270 nan 0.000 0.433 63 S N 0.843 116.539 115.700 -0.006 0.000 2.402 63 S HA -0.147 4.314 4.470 -0.014 0.000 0.229 63 S C 1.748 176.359 174.600 0.019 0.000 1.021 63 S CA 0.831 59.035 58.200 0.006 0.000 0.974 63 S CB -0.169 63.035 63.200 0.007 0.000 0.800 63 S HN 0.305 nan 8.310 nan 0.000 0.484 64 L N 1.947 123.179 121.223 0.014 0.000 2.131 64 L HA 0.240 4.571 4.340 -0.014 0.000 0.206 64 L C 2.323 179.223 176.870 0.049 0.000 1.087 64 L CA 1.481 56.346 54.840 0.042 0.000 0.767 64 L CB -1.014 41.061 42.059 0.027 0.000 0.917 64 L HN 0.223 nan 8.230 nan 0.000 0.441 65 A N -0.006 122.807 122.820 -0.013 0.000 2.019 65 A HA -0.203 4.108 4.320 -0.014 0.000 0.219 65 A C 1.999 179.603 177.584 0.033 0.000 1.164 65 A CA 1.632 53.652 52.037 -0.027 0.000 0.644 65 A CB -0.698 18.263 19.000 -0.065 0.000 0.805 65 A HN 0.739 nan 8.150 nan 0.000 0.449 66 E N -0.005 120.215 120.200 0.033 0.000 2.479 66 E HA 0.089 4.431 4.350 -0.014 0.000 0.193 66 E C 0.736 177.369 176.600 0.054 0.000 1.049 66 E CA 0.955 57.377 56.400 0.037 0.000 0.870 66 E CB 0.002 29.715 29.700 0.021 0.000 0.944 66 E HN 0.617 nan 8.360 nan 0.000 0.492 67 V N -3.390 116.572 119.914 0.080 0.000 3.337 67 V HA 0.187 4.298 4.120 -0.014 0.000 0.307 67 V C 1.303 177.461 176.094 0.108 0.000 1.505 67 V CA -0.571 61.775 62.300 0.076 0.000 1.072 67 V CB -0.805 31.052 31.823 0.057 0.000 0.929 67 V HN 0.070 nan 8.190 nan 0.000 0.455 68 Y N 2.284 122.577 120.300 -0.013 0.000 2.242 68 Y HA -0.043 4.500 4.550 -0.012 0.000 0.291 68 Y C 2.402 178.272 175.900 -0.051 0.000 1.137 68 Y CA 2.386 60.470 58.100 -0.027 0.000 1.181 68 Y CB 0.151 38.594 38.460 -0.028 0.000 0.989 68 Y HN 0.534 nan 8.280 nan 0.000 0.527 69 E N -1.192 119.014 120.200 0.010 0.000 2.077 69 E HA -0.215 4.126 4.350 -0.014 0.000 0.193 69 E C 2.477 179.014 176.600 -0.105 0.000 0.989 69 E CA 1.336 57.704 56.400 -0.052 0.000 0.800 69 E CB -0.369 29.376 29.700 0.075 0.000 0.746 69 E HN 0.348 nan 8.360 nan 0.000 0.452 70 S N -0.473 115.197 115.700 -0.051 0.000 2.383 70 S HA -0.086 4.375 4.470 -0.014 0.000 0.229 70 S C 1.061 175.598 174.600 -0.105 0.000 1.030 70 S CA 0.632 58.801 58.200 -0.052 0.000 1.002 70 S CB -0.134 63.059 63.200 -0.010 0.000 0.829 70 S HN 0.124 nan 8.310 nan 0.000 0.467 74 D N 1.470 121.814 120.400 -0.095 0.000 2.092 74 D HA -0.154 4.477 4.640 -0.014 0.000 0.193 74 D C 1.440 177.752 176.300 0.019 0.000 0.994 74 D CA 1.347 55.327 54.000 -0.033 0.000 0.828 74 D CB -0.213 40.568 40.800 -0.032 0.000 0.963 74 D HN 0.089 nan 8.370 nan 0.000 0.450 75 F N 0.183 120.043 119.950 -0.151 0.000 2.095 75 F HA -0.318 4.199 4.527 -0.017 0.000 0.298 75 F C 2.177 178.006 175.800 0.048 0.000 1.104 75 F CA 1.224 59.204 58.000 -0.034 0.000 1.232 75 F CB -0.099 38.836 39.000 -0.107 0.000 0.987 75 F HN -0.033 nan 8.300 nan 0.000 0.475 76 Y N 0.673 121.035 120.300 0.104 0.000 2.097 76 Y HA -0.254 4.288 4.550 -0.013 0.000 0.282 76 Y C 2.462 178.477 175.900 0.192 0.000 1.152 76 Y CA 1.405 59.550 58.100 0.076 0.000 1.136 76 Y CB -1.452 37.068 38.460 0.099 0.000 0.975 76 Y HN 0.212 nan 8.280 nan 0.000 0.498 77 E N -0.248 120.097 120.200 0.242 0.000 2.110 77 E HA -0.217 4.125 4.350 -0.014 0.000 0.193 77 E C 2.392 179.035 176.600 0.072 0.000 0.988 77 E CA 0.736 57.211 56.400 0.126 0.000 0.804 77 E CB -0.192 29.541 29.700 0.055 0.000 0.745 77 E HN 0.309 nan 8.360 nan 0.000 0.458 78 R N -0.095 120.417 120.500 0.019 0.000 2.127 78 R HA -0.158 4.174 4.340 -0.014 0.000 0.238 78 R C 0.726 176.821 176.300 -0.341 0.000 1.134 78 R CA 1.246 57.229 56.100 -0.195 0.000 0.975 78 R CB 0.048 30.149 30.300 -0.333 0.000 0.865 78 R HN 0.237 nan 8.270 nan 0.000 0.447 79 Y N -0.740 119.682 120.300 0.204 0.000 2.658 79 Y HA 0.288 4.829 4.550 -0.015 0.000 0.276 79 Y C 0.911 176.967 175.900 0.259 0.000 1.167 79 Y CA 0.161 58.417 58.100 0.260 0.000 1.230 79 Y CB 0.986 39.709 38.460 0.437 0.000 1.144 79 Y HN 0.232 nan 8.280 nan 0.000 0.529 80 G N 1.168 110.123 108.800 0.259 0.000 2.356 80 G HA2 -0.353 3.598 3.960 -0.014 0.000 0.296 80 G HA3 -0.353 3.598 3.960 -0.014 0.000 0.296 80 G C -0.262 174.813 174.900 0.291 0.000 1.022 80 G CA 0.319 45.538 45.100 0.198 0.000 0.961 80 G HN 0.429 nan 8.290 nan 0.000 0.510 81 F N -0.125 119.943 119.950 0.197 0.000 2.522 81 F HA 0.786 5.304 4.527 -0.014 0.000 0.324 81 F C -0.036 175.799 175.800 0.060 0.000 1.077 81 F CA 0.085 58.169 58.000 0.140 0.000 0.944 81 F CB 1.711 40.876 39.000 0.275 0.000 1.175 81 F HN 0.572 nan 8.300 nan 0.000 0.468 82 Q N 3.882 123.053 119.800 -1.048 0.000 2.285 82 Q HA 0.745 5.076 4.340 -0.014 0.000 0.269 82 Q C -0.560 174.768 176.000 -1.120 0.000 1.030 82 Q CA -0.646 54.685 55.803 -0.788 0.000 0.788 82 Q CB 1.153 29.681 28.738 -0.350 0.000 1.266 82 Q HN 1.413 nan 8.270 nan 0.000 0.438 83 A N 1.522 123.908 122.820 -0.725 0.000 2.532 83 A HA 0.492 4.804 4.320 -0.014 0.000 0.248 83 A C 1.144 178.589 177.584 -0.232 0.000 1.118 83 A CA 0.613 52.419 52.037 -0.386 0.000 0.805 83 A CB -0.349 18.605 19.000 -0.076 0.000 1.068 83 A HN 2.074 nan 8.150 nan 0.000 0.518 84 S N -0.581 115.073 115.700 -0.076 0.000 2.552 84 S HA 0.270 4.732 4.470 -0.014 0.000 0.271 84 S C 1.132 175.716 174.600 -0.026 0.000 1.168 84 S CA 0.255 58.450 58.200 -0.008 0.000 1.026 84 S CB 0.267 63.551 63.200 0.139 0.000 1.120 84 S HN 0.862 nan 8.310 nan 0.000 0.514 85 E N 0.223 120.418 120.200 -0.008 0.000 2.347 85 E HA -0.005 4.336 4.350 -0.014 0.000 0.196 85 E C 0.541 177.043 176.600 -0.164 0.000 1.008 85 E CA 0.181 56.543 56.400 -0.064 0.000 0.852 85 E CB -0.601 29.085 29.700 -0.023 0.000 0.783 85 E HN 0.622 nan 8.360 nan 0.000 0.505 86 L N 2.061 123.150 121.223 -0.223 0.000 2.476 86 L HA 0.073 4.404 4.340 -0.014 0.000 0.264 86 L C 1.108 177.878 176.870 -0.167 0.000 1.224 86 L CA -0.361 54.267 54.840 -0.354 0.000 0.821 86 L CB -0.036 41.694 42.059 -0.548 0.000 1.101 86 L HN 0.120 nan 8.230 nan 0.000 0.488 87 H N 0.978 120.043 119.070 -0.009 0.000 3.001 87 H HA -0.043 4.505 4.556 -0.013 0.000 0.334 87 H C 0.780 176.190 175.328 0.136 0.000 1.034 87 H CA 0.468 56.566 56.048 0.083 0.000 1.420 87 H CB 1.026 30.865 29.762 0.128 0.000 1.405 87 H HN 0.769 nan 8.280 nan 0.000 0.593 88 A N 3.289 126.258 122.820 0.249 0.000 2.070 88 A HA -0.179 4.133 4.320 -0.014 0.000 0.220 88 A C 1.517 179.249 177.584 0.247 0.000 1.159 88 A CA 1.563 53.768 52.037 0.280 0.000 0.656 88 A CB -0.154 18.944 19.000 0.164 0.000 0.800 88 A HN 0.762 nan 8.150 nan 0.000 0.453 89 D N -1.800 118.709 120.400 0.181 0.000 2.342 89 D HA -0.022 4.609 4.640 -0.014 0.000 0.221 89 D C 0.425 176.842 176.300 0.194 0.000 1.101 89 D CA -0.330 53.756 54.000 0.143 0.000 0.837 89 D CB -0.779 40.121 40.800 0.166 0.000 0.938 89 D HN 0.499 nan 8.370 nan 0.000 0.508 90 H N 1.270 120.441 119.070 0.167 0.000 2.683 90 H HA 0.087 4.636 4.556 -0.012 0.000 0.339 90 H C 1.368 176.756 175.328 0.101 0.000 1.081 90 H CA -0.211 55.917 56.048 0.133 0.000 1.432 90 H CB 1.496 31.336 29.762 0.130 0.000 1.462 90 H HN 0.014 nan 8.280 nan 0.000 0.557 91 I N 4.204 124.595 120.570 -0.298 0.000 2.236 91 I HA -0.349 3.812 4.170 -0.014 0.000 0.249 91 I C 2.044 178.191 176.117 0.050 0.000 1.102 91 I CA 1.760 62.948 61.300 -0.186 0.000 1.365 91 I CB -0.189 37.505 38.000 -0.510 0.000 1.051 91 I HN 0.731 nan 8.210 nan 0.000 0.420 92 A N -0.232 122.783 122.820 0.326 0.000 1.933 92 A HA -0.141 4.171 4.320 -0.014 0.000 0.218 92 A C 2.261 180.028 177.584 0.306 0.000 1.175 92 A CA 1.895 54.159 52.037 0.378 0.000 0.628 92 A CB -0.886 18.388 19.000 0.457 0.000 0.814 92 A HN 0.363 nan 8.150 nan 0.000 0.444 93 V N 0.108 120.208 119.914 0.310 0.000 2.323 93 V HA -0.226 3.885 4.120 -0.014 0.000 0.244 93 V C 2.379 178.626 176.094 0.255 0.000 1.041 93 V CA 2.078 64.543 62.300 0.275 0.000 1.025 93 V CB -0.877 31.120 31.823 0.289 0.000 0.656 93 V HN 0.615 nan 8.190 nan 0.000 0.451 94 E N 0.233 120.634 120.200 0.335 0.000 2.085 94 E HA -0.218 4.123 4.350 -0.014 0.000 0.194 94 E C 2.260 179.044 176.600 0.307 0.000 0.994 94 E CA 1.389 58.057 56.400 0.447 0.000 0.801 94 E CB -0.259 29.707 29.700 0.444 0.000 0.743 94 E HN 0.491 nan 8.360 nan 0.000 0.453 95 L N 0.665 122.045 121.223 0.261 0.000 2.017 95 L HA -0.204 4.127 4.340 -0.014 0.000 0.208 95 L C 2.652 179.595 176.870 0.122 0.000 1.073 95 L CA 1.087 56.094 54.840 0.278 0.000 0.745 95 L CB -0.535 41.724 42.059 0.332 0.000 0.894 95 L HN 0.142 nan 8.230 nan 0.000 0.432 96 A N -0.104 122.773 122.820 0.094 0.000 1.940 96 A HA -0.213 4.098 4.320 -0.014 0.000 0.219 96 A C 1.249 178.623 177.584 -0.351 0.000 1.176 96 A CA 0.801 52.833 52.037 -0.009 0.000 0.631 96 A CB -0.702 18.381 19.000 0.137 0.000 0.814 96 A HN 0.275 nan 8.150 nan 0.000 0.446 100 K N 2.103 122.277 120.400 -0.377 0.000 2.032 100 K HA 0.167 4.479 4.320 -0.014 0.000 0.209 100 K C 1.977 178.369 176.600 -0.346 0.000 1.048 100 K CA 1.871 57.972 56.287 -0.309 0.000 0.927 100 K CB -0.982 31.335 32.500 -0.305 0.000 0.712 100 K HN 0.565 nan 8.250 nan 0.000 0.441 101 L N 0.333 121.207 121.223 -0.583 0.000 2.046 101 L HA -0.170 4.161 4.340 -0.014 0.000 0.208 101 L C 2.386 179.079 176.870 -0.295 0.000 1.077 101 L CA 0.917 55.456 54.840 -0.502 0.000 0.747 101 L CB -0.455 41.153 42.059 -0.751 0.000 0.896 101 L HN -0.080 nan 8.230 nan 0.000 0.432 102 V N 0.546 120.287 119.914 -0.288 0.000 2.427 102 V HA -0.247 3.865 4.120 -0.014 0.000 0.248 102 V C 2.497 178.547 176.094 -0.074 0.000 1.051 102 V CA 1.964 64.181 62.300 -0.139 0.000 1.048 102 V CB -0.638 31.135 31.823 -0.083 0.000 0.666 102 V HN 0.632 nan 8.190 nan 0.000 0.456 103 E N 0.636 120.785 120.200 -0.086 0.000 2.152 103 E HA -0.226 4.115 4.350 -0.014 0.000 0.192 103 E C 2.249 178.829 176.600 -0.033 0.000 0.983 103 E CA 1.020 57.396 56.400 -0.040 0.000 0.818 103 E CB -0.311 29.370 29.700 -0.030 0.000 0.758 103 E HN 0.520 nan 8.360 nan 0.000 0.467 104 R N 0.772 121.239 120.500 -0.055 0.000 2.115 104 R HA -0.112 4.220 4.340 -0.014 0.000 0.230 104 R C 2.415 178.704 176.300 -0.017 0.000 1.111 104 R CA 1.521 57.603 56.100 -0.029 0.000 0.976 104 R CB -0.245 30.035 30.300 -0.033 0.000 0.870 104 R HN 0.379 nan 8.270 nan 0.000 0.445 105 E N 1.256 121.437 120.200 -0.032 0.000 2.085 105 E HA -0.216 4.125 4.350 -0.014 0.000 0.194 105 E C 1.816 178.424 176.600 0.012 0.000 0.994 105 E CA 1.340 57.736 56.400 -0.008 0.000 0.801 105 E CB -0.060 29.632 29.700 -0.012 0.000 0.743 105 E HN 0.299 nan 8.360 nan 0.000 0.453 106 I N 0.445 121.021 120.570 0.011 0.000 2.099 106 I HA -0.297 3.864 4.170 -0.014 0.000 0.239 106 I C 2.755 178.884 176.117 0.020 0.000 1.066 106 I CA 1.258 62.570 61.300 0.021 0.000 1.324 106 I CB -0.774 37.237 38.000 0.020 0.000 1.037 106 I HN 0.099 nan 8.210 nan 0.000 0.401 107 S N 1.102 116.811 115.700 0.015 0.000 2.380 107 S HA -0.184 4.277 4.470 -0.014 0.000 0.229 107 S C 2.046 176.658 174.600 0.021 0.000 1.043 107 S CA 1.670 59.880 58.200 0.017 0.000 1.038 107 S CB -0.426 62.782 63.200 0.014 0.000 0.872 107 S HN 0.352 nan 8.310 nan 0.000 0.456 108 L N 0.584 121.820 121.223 0.022 0.000 2.156 108 L HA 0.026 4.357 4.340 -0.014 0.000 0.208 108 L C 2.847 179.736 176.870 0.031 0.000 1.095 108 L CA 0.948 55.805 54.840 0.028 0.000 0.770 108 L CB -0.617 41.460 42.059 0.030 0.000 0.914 108 L HN 0.384 nan 8.230 nan 0.000 0.439 109 A N -0.286 122.554 122.820 0.033 0.000 1.898 109 A HA -0.215 4.096 4.320 -0.014 0.000 0.216 109 A C 2.243 179.846 177.584 0.032 0.000 1.181 109 A CA 1.301 53.360 52.037 0.037 0.000 0.620 109 A CB -0.387 18.639 19.000 0.043 0.000 0.819 109 A HN 0.411 nan 8.150 nan 0.000 0.442 110 Q N -0.043 119.773 119.800 0.027 0.000 2.030 110 Q HA -0.168 4.163 4.340 -0.014 0.000 0.204 110 Q C 0.914 176.927 176.000 0.022 0.000 0.986 110 Q CA 1.258 57.075 55.803 0.024 0.000 0.843 110 Q CB -0.193 28.557 28.738 0.021 0.000 0.904 110 Q HN 0.794 nan 8.270 nan 0.000 0.420 114 E N 0.732 120.956 120.200 0.040 0.000 2.136 114 E HA -0.359 3.982 4.350 -0.014 0.000 0.208 114 E C 1.780 178.421 176.600 0.068 0.000 1.035 114 E CA 2.664 59.094 56.400 0.049 0.000 0.838 114 E CB -0.841 28.878 29.700 0.031 0.000 0.748 114 E HN 0.646 nan 8.360 nan 0.000 0.459 115 E N 0.445 120.676 120.200 0.052 0.000 2.072 115 E HA -0.114 4.227 4.350 -0.014 0.000 0.190 115 E C 2.028 178.687 176.600 0.098 0.000 0.982 115 E CA 1.427 57.862 56.400 0.058 0.000 0.803 115 E CB -0.453 29.263 29.700 0.027 0.000 0.755 115 E HN 0.760 nan 8.360 nan 0.000 0.453 116 E N -0.323 119.924 120.200 0.078 0.000 2.152 116 E HA 0.017 4.359 4.350 -0.014 0.000 0.192 116 E C 2.023 178.675 176.600 0.087 0.000 0.983 116 E CA 0.805 57.254 56.400 0.082 0.000 0.818 116 E CB -0.089 29.648 29.700 0.061 0.000 0.758 116 E HN 0.441 nan 8.360 nan 0.000 0.467 117 L N -0.112 121.161 121.223 0.083 0.000 2.042 117 L HA -0.202 4.130 4.340 -0.014 0.000 0.210 117 L C 2.123 179.045 176.870 0.086 0.000 1.076 117 L CA 1.736 56.620 54.840 0.073 0.000 0.749 117 L CB -0.515 41.587 42.059 0.072 0.000 0.893 117 L HN 0.194 nan 8.230 nan 0.000 0.432 118 Y N 0.308 120.611 120.300 0.005 0.000 2.114 118 Y HA -0.256 4.286 4.550 -0.014 0.000 0.284 118 Y C 2.489 178.392 175.900 0.004 0.000 1.143 118 Y CA 2.092 60.188 58.100 -0.007 0.000 1.135 118 Y CB -0.146 38.307 38.460 -0.013 0.000 0.980 118 Y HN 0.126 nan 8.280 nan 0.000 0.499 119 K N -0.165 120.354 120.400 0.198 0.000 2.074 119 K HA -0.247 4.064 4.320 -0.014 0.000 0.209 119 K C 2.024 178.644 176.600 0.034 0.000 1.048 119 K CA 2.004 58.365 56.287 0.123 0.000 0.926 119 K CB -0.498 32.095 32.500 0.155 0.000 0.713 119 K HN 0.371 nan 8.250 nan 0.000 0.444 120 I N 1.328 121.911 120.570 0.022 0.000 2.315 120 I HA -0.230 3.931 4.170 -0.014 0.000 0.248 120 I C 2.155 178.216 176.117 -0.094 0.000 1.117 120 I CA 1.311 62.595 61.300 -0.026 0.000 1.404 120 I CB 0.044 38.035 38.000 -0.015 0.000 1.071 120 I HN 0.052 nan 8.210 nan 0.000 0.419 121 R N 0.130 120.560 120.500 -0.117 0.000 2.090 121 R HA -0.028 4.304 4.340 -0.014 0.000 0.228 121 R C 2.295 178.489 176.300 -0.177 0.000 1.110 121 R CA 1.170 57.184 56.100 -0.142 0.000 0.973 121 R CB -0.563 29.637 30.300 -0.167 0.000 0.869 121 R HN 0.417 nan 8.270 nan 0.000 0.440 122 A N 1.505 124.157 122.820 -0.280 0.000 1.902 122 A HA -0.111 4.200 4.320 -0.014 0.000 0.217 122 A C 2.380 179.955 177.584 -0.015 0.000 1.181 122 A CA 1.696 53.600 52.037 -0.220 0.000 0.623 122 A CB -0.525 18.304 19.000 -0.285 0.000 0.818 122 A HN 0.376 nan 8.150 nan 0.000 0.443 123 A N -0.732 122.083 122.820 -0.009 0.000 1.898 123 A HA -0.188 4.123 4.320 -0.014 0.000 0.216 123 A C 2.118 179.756 177.584 0.090 0.000 1.181 123 A CA 1.593 53.658 52.037 0.047 0.000 0.620 123 A CB -0.549 18.332 19.000 -0.200 0.000 0.819 123 A HN 0.653 nan 8.150 nan 0.000 0.442 124 Q N -1.394 118.384 119.800 -0.036 0.000 2.050 124 Q HA -0.216 4.115 4.340 -0.014 0.000 0.202 124 Q C 2.198 178.251 176.000 0.088 0.000 0.980 124 Q CA 1.566 57.346 55.803 -0.038 0.000 0.840 124 Q CB -0.378 28.300 28.738 -0.100 0.000 0.898 124 Q HN 0.871 nan 8.270 nan 0.000 0.424 125 H N 0.807 119.873 119.070 -0.006 0.000 2.389 125 H HA -0.072 4.475 4.556 -0.015 0.000 0.299 125 H C 2.185 177.537 175.328 0.040 0.000 1.081 125 H CA 1.483 57.528 56.048 -0.006 0.000 1.345 125 H CB 0.221 29.927 29.762 -0.093 0.000 1.393 125 H HN 0.107 nan 8.280 nan 0.000 0.520 126 R N -0.500 120.085 120.500 0.141 0.000 2.096 126 R HA -0.153 4.178 4.340 -0.014 0.000 0.235 126 R C 2.257 178.643 176.300 0.142 0.000 1.127 126 R CA 1.446 57.639 56.100 0.156 0.000 0.968 126 R CB -0.428 30.038 30.300 0.276 0.000 0.861 126 R HN 0.246 nan 8.270 nan 0.000 0.440 127 F N 0.996 120.968 119.950 0.037 0.000 2.146 127 F HA -0.058 4.466 4.527 -0.006 0.000 0.298 127 F C 1.848 177.570 175.800 -0.129 0.000 1.096 127 F CA 1.259 59.161 58.000 -0.164 0.000 1.275 127 F CB -0.041 38.811 39.000 -0.247 0.000 1.008 127 F HN -0.047 nan 8.300 nan 0.000 0.480 128 I N 0.729 121.281 120.570 -0.030 0.000 2.179 128 I HA -0.314 3.847 4.170 -0.014 0.000 0.242 128 I C 2.743 178.719 176.117 -0.234 0.000 1.088 128 I CA 1.755 62.984 61.300 -0.118 0.000 1.357 128 I CB -1.160 36.796 38.000 -0.074 0.000 1.051 128 I HN 0.180 nan 8.210 nan 0.000 0.409 129 K N 1.063 121.281 120.400 -0.303 0.000 2.057 129 K HA -0.036 4.276 4.320 -0.014 0.000 0.207 129 K C 2.224 178.676 176.600 -0.246 0.000 1.049 129 K CA 1.594 57.719 56.287 -0.270 0.000 0.931 129 K CB -1.173 31.156 32.500 -0.284 0.000 0.714 129 K HN 0.487 nan 8.250 nan 0.000 0.440 130 A N -0.214 122.405 122.820 -0.335 0.000 1.898 130 A HA 0.009 4.320 4.320 -0.014 0.000 0.214 130 A C 2.196 179.413 177.584 -0.612 0.000 1.183 130 A CA 1.593 53.326 52.037 -0.507 0.000 0.622 130 A CB -0.200 18.384 19.000 -0.694 0.000 0.824 130 A HN 0.686 nan 8.150 nan 0.000 0.444 131 H N -2.753 116.092 119.070 -0.375 0.000 2.179 131 H HA 0.156 4.707 4.556 -0.008 0.000 0.246 131 H C 1.855 176.984 175.328 -0.331 0.000 0.904 131 H CA 0.779 56.588 56.048 -0.399 0.000 1.113 131 H CB -0.679 28.605 29.762 -0.797 0.000 1.396 131 H HN 0.320 nan 8.280 nan 0.000 0.484 132 L N 1.790 122.829 121.223 -0.306 0.000 2.017 132 L HA -0.114 4.217 4.340 -0.014 0.000 0.208 132 L C 2.573 179.411 176.870 -0.054 0.000 1.073 132 L CA 1.864 56.639 54.840 -0.109 0.000 0.745 132 L CB -0.544 41.531 42.059 0.026 0.000 0.894 132 L HN 0.200 nan 8.230 nan 0.000 0.432 133 Q N -0.747 119.004 119.800 -0.081 0.000 2.046 133 Q HA -0.134 4.197 4.340 -0.014 0.000 0.200 133 Q C -0.490 175.472 176.000 -0.063 0.000 0.975 133 Q CA 1.865 57.631 55.803 -0.062 0.000 0.836 133 Q CB -0.786 27.907 28.738 -0.076 0.000 0.896 133 Q HN 0.349 nan 8.270 nan 0.000 0.428 134 P HA -0.186 nan 4.420 nan 0.000 0.216 134 P C 1.287 178.553 177.300 -0.057 0.000 1.150 134 P CA 1.037 64.095 63.100 -0.070 0.000 0.837 134 P CB -0.123 31.528 31.700 -0.082 0.000 0.786 135 L N 0.131 121.326 121.223 -0.047 0.000 1.976 135 L HA -0.147 4.185 4.340 -0.014 0.000 0.209 135 L C 2.247 179.091 176.870 -0.044 0.000 1.071 135 L CA 1.872 56.686 54.840 -0.043 0.000 0.746 135 L CB -0.790 41.250 42.059 -0.031 0.000 0.890 135 L HN -0.096 nan 8.230 nan 0.000 0.432 136 V N -2.561 117.334 119.914 -0.032 0.000 2.407 136 V HA -0.204 3.907 4.120 -0.014 0.000 0.248 136 V C 2.515 178.598 176.094 -0.017 0.000 1.055 136 V CA 1.397 63.686 62.300 -0.018 0.000 1.049 136 V CB -0.944 30.882 31.823 0.005 0.000 0.662 136 V HN 0.340 nan 8.190 nan 0.000 0.455 137 K N 1.436 121.821 120.400 -0.026 0.000 2.173 137 K HA -0.114 4.197 4.320 -0.014 0.000 0.207 137 K C 1.717 178.304 176.600 -0.022 0.000 1.046 137 K CA 1.601 57.873 56.287 -0.024 0.000 0.929 137 K CB -0.906 31.575 32.500 -0.032 0.000 0.720 137 K HN 0.629 nan 8.250 nan 0.000 0.453 138 N N 0.410 119.093 118.700 -0.028 0.000 2.270 138 N HA 0.061 4.792 4.740 -0.014 0.000 0.198 138 N C 0.038 175.536 175.510 -0.021 0.000 1.117 138 N CA -0.012 53.021 53.050 -0.029 0.000 0.845 138 N CB 0.387 38.849 38.487 -0.042 0.000 0.980 138 N HN 0.123 nan 8.380 nan 0.000 0.486 139 L N 1.819 123.036 121.223 -0.011 0.000 2.467 139 L HA 0.204 4.536 4.340 -0.014 0.000 0.270 139 L C -1.729 175.149 176.870 0.014 0.000 1.205 139 L CA -1.347 53.495 54.840 0.005 0.000 0.828 139 L CB -0.259 41.815 42.059 0.025 0.000 1.101 139 L HN -0.128 nan 8.230 nan 0.000 0.479 140 P HA 0.043 nan 4.420 nan 0.000 0.273 140 P C -0.729 176.590 177.300 0.032 0.000 1.250 140 P CA -0.514 62.599 63.100 0.022 0.000 0.793 140 P CB 0.604 32.319 31.700 0.025 0.000 1.011 141 S N 0.007 115.722 115.700 0.025 0.000 2.474 141 S HA 0.596 5.058 4.470 -0.014 0.000 0.276 141 S C -0.593 174.026 174.600 0.031 0.000 1.227 141 S CA 0.021 58.237 58.200 0.027 0.000 1.050 141 S CB -1.171 62.040 63.200 0.018 0.000 0.939 141 S HN 0.613 nan 8.310 nan 0.000 0.490 142 A N 6.176 129.020 122.820 0.040 0.000 2.590 142 A HA 0.620 4.931 4.320 -0.014 0.000 0.296 142 A C -2.656 174.950 177.584 0.036 0.000 1.050 142 A CA -1.087 50.970 52.037 0.034 0.000 0.697 142 A CB 0.381 19.409 19.000 0.046 0.000 1.277 142 A HN 0.508 nan 8.150 nan 0.000 0.411 143 P HA -0.160 nan 4.420 nan 0.000 0.214 143 P C 1.704 179.012 177.300 0.012 0.000 1.163 143 P CA 1.437 64.531 63.100 -0.012 0.000 0.889 143 P CB 0.192 31.844 31.700 -0.081 0.000 0.790 144 L N -1.149 120.058 121.223 -0.026 0.000 2.056 144 L HA -0.122 4.210 4.340 -0.014 0.000 0.207 144 L C 2.191 179.185 176.870 0.206 0.000 1.078 144 L CA 1.748 56.600 54.840 0.021 0.000 0.749 144 L CB -1.297 40.738 42.059 -0.040 0.000 0.901 144 L HN -0.141 nan 8.230 nan 0.000 0.433 145 L N -0.350 120.994 121.223 0.201 0.000 2.046 145 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 145 L C 2.296 179.270 176.870 0.173 0.000 1.077 145 L CA 1.142 56.123 54.840 0.235 0.000 0.747 145 L CB -0.984 41.179 42.059 0.174 0.000 0.896 145 L HN 0.336 nan 8.230 nan 0.000 0.432 146 N N 0.161 118.938 118.700 0.129 0.000 2.149 146 N HA -0.228 4.503 4.740 -0.014 0.000 0.188 146 N C 1.666 177.242 175.510 0.110 0.000 1.019 146 N CA 1.312 54.419 53.050 0.095 0.000 0.857 146 N CB -0.494 38.036 38.487 0.071 0.000 0.997 146 N HN 0.270 nan 8.380 nan 0.000 0.426 147 F N 1.614 121.578 119.950 0.023 0.000 2.102 147 F HA -0.151 4.369 4.527 -0.012 0.000 0.298 147 F C 1.997 177.823 175.800 0.042 0.000 1.105 147 F CA 0.957 58.958 58.000 0.000 0.000 1.239 147 F CB -0.244 38.724 39.000 -0.053 0.000 0.991 147 F HN -0.192 nan 8.300 nan 0.000 0.474 148 V N 1.103 121.144 119.914 0.211 0.000 2.343 148 V HA -0.295 3.817 4.120 -0.014 0.000 0.247 148 V C 2.578 178.708 176.094 0.059 0.000 1.051 148 V CA 2.243 64.645 62.300 0.170 0.000 1.036 148 V CB -0.980 31.026 31.823 0.306 0.000 0.654 148 V HN 0.334 nan 8.190 nan 0.000 0.451 149 R N 0.151 120.675 120.500 0.041 0.000 2.070 149 R HA -0.195 4.137 4.340 -0.014 0.000 0.233 149 R C 2.156 178.426 176.300 -0.051 0.000 1.137 149 R CA 2.231 58.333 56.100 0.003 0.000 0.945 149 R CB -0.389 29.919 30.300 0.013 0.000 0.845 149 R HN 0.519 nan 8.270 nan 0.000 0.430 150 D N -0.080 120.265 120.400 -0.092 0.000 2.097 150 D HA -0.194 4.437 4.640 -0.014 0.000 0.195 150 D C 1.577 177.766 176.300 -0.185 0.000 0.989 150 D CA 1.135 55.056 54.000 -0.131 0.000 0.827 150 D CB -0.472 40.241 40.800 -0.145 0.000 0.966 150 D HN 0.176 nan 8.370 nan 0.000 0.456 151 F N 1.681 121.350 119.950 -0.469 0.000 2.046 151 F HA -0.257 4.262 4.527 -0.013 0.000 0.297 151 F C 2.231 177.868 175.800 -0.272 0.000 1.123 151 F CA 1.254 58.957 58.000 -0.496 0.000 1.199 151 F CB -0.523 38.030 39.000 -0.745 0.000 0.972 151 F HN -0.191 nan 8.300 nan 0.000 0.474 152 V N 1.189 120.947 119.914 -0.260 0.000 2.332 152 V HA -0.322 3.789 4.120 -0.014 0.000 0.248 152 V C 2.622 178.605 176.094 -0.186 0.000 1.055 152 V CA 2.302 64.470 62.300 -0.221 0.000 1.038 152 V CB -0.897 30.928 31.823 0.004 0.000 0.651 152 V HN 0.356 nan 8.190 nan 0.000 0.450 153 R N 0.039 120.459 120.500 -0.134 0.000 2.097 153 R HA -0.201 4.131 4.340 -0.014 0.000 0.236 153 R C 2.401 178.643 176.300 -0.096 0.000 1.135 153 R CA 2.015 58.061 56.100 -0.089 0.000 0.934 153 R CB -0.253 30.007 30.300 -0.066 0.000 0.846 153 R HN 0.510 nan 8.270 nan 0.000 0.431 154 E N 0.479 120.593 120.200 -0.142 0.000 2.110 154 E HA -0.201 4.141 4.350 -0.014 0.000 0.193 154 E C 1.657 178.199 176.600 -0.097 0.000 0.988 154 E CA 1.259 57.595 56.400 -0.106 0.000 0.804 154 E CB -0.395 29.239 29.700 -0.109 0.000 0.745 154 E HN 0.427 nan 8.360 nan 0.000 0.458 155 D N 0.527 120.774 120.400 -0.254 0.000 2.149 155 D HA -0.107 4.524 4.640 -0.014 0.000 0.198 155 D C 1.833 178.182 176.300 0.081 0.000 0.990 155 D CA 1.490 55.399 54.000 -0.153 0.000 0.839 155 D CB -0.029 40.542 40.800 -0.382 0.000 0.948 155 D HN 0.157 nan 8.370 nan 0.000 0.460 156 A N 0.307 123.153 122.820 0.043 0.000 1.902 156 A HA -0.197 4.115 4.320 -0.014 0.000 0.217 156 A C 2.110 179.822 177.584 0.213 0.000 1.181 156 A CA 1.545 53.664 52.037 0.138 0.000 0.623 156 A CB -0.422 18.610 19.000 0.054 0.000 0.818 156 A HN 0.160 nan 8.150 nan 0.000 0.443 157 K N -1.666 118.811 120.400 0.129 0.000 2.026 157 K HA -0.178 4.134 4.320 -0.014 0.000 0.208 157 K C 1.980 178.654 176.600 0.123 0.000 1.048 157 K CA 1.758 58.110 56.287 0.109 0.000 0.929 157 K CB -0.433 32.098 32.500 0.051 0.000 0.713 157 K HN 0.626 nan 8.250 nan 0.000 0.439 158 Y N 1.601 121.920 120.300 0.031 0.000 2.128 158 Y HA -0.233 4.308 4.550 -0.016 0.000 0.284 158 Y C 1.706 177.636 175.900 0.050 0.000 1.154 158 Y CA 1.510 59.627 58.100 0.028 0.000 1.149 158 Y CB -0.327 38.133 38.460 -0.001 0.000 0.976 158 Y HN -0.052 nan 8.280 nan 0.000 0.505 159 L N -0.965 120.207 121.223 -0.086 0.000 2.201 159 L HA -0.167 4.165 4.340 -0.014 0.000 0.212 159 L C 1.299 178.023 176.870 -0.242 0.000 1.105 159 L CA 0.566 55.292 54.840 -0.190 0.000 0.775 159 L CB -0.654 41.474 42.059 0.116 0.000 0.913 159 L HN 0.285 nan 8.230 nan 0.000 0.440 160 Y N 0.000 120.135 120.300 -0.275 0.000 2.660 160 Y HA 0.000 4.538 4.550 -0.021 0.000 0.201 160 Y CA 0.000 57.901 58.100 -0.331 0.000 1.940 160 Y CB 0.000 38.335 38.460 -0.209 0.000 1.050 160 Y HN 0.000 nan 8.280 nan 0.000 0.758