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 1rqd_1_B DATA FIRST_RESID 28 DATA SEQUENCE STQVRGYDFN RGVNYRALLE AFGTTGFQAT NFGRAVQQVN AMIEKKLEPL DATA SEQUENCE XXXXXXXXXX XXXXXPLTSC TIFLGYTSNL ISSGIRETIR YLVQHNMVDV DATA SEQUENCE LVTTAGGVEE DLIKCLAPTY LGEFSLRGKE LRENGINRIG NLLVPNENYC DATA SEQUENCE KFEDWLMPIL DQMVMEQNTE GVKWTPSKMI ARLGKEINNP ESVYYWAQKN DATA SEQUENCE HIPVFSPALT DGSLGDMIFF HSYKNPGLVL DIVEDLRLIN TQAIFAKCTG DATA SEQUENCE MIILGGGVVK HHIANANLMR NGADYAVYIN TAQEFDGSDS GARPDEAVSW DATA SEQUENCE GKIRVDAQPV KVYADASLVF PLLVAETFAQ KMDAFM 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.605 174.600 0.009 0.000 1.055 28 S CA 0.000 58.206 58.200 0.010 0.000 1.107 28 S CB 0.000 63.205 63.200 0.009 0.000 0.593 29 T N 3.566 118.127 114.554 0.010 0.000 2.829 29 T HA 0.434 4.784 4.350 0.000 0.000 0.282 29 T C -0.042 174.661 174.700 0.004 0.000 0.990 29 T CA -0.536 61.569 62.100 0.008 0.000 1.028 29 T CB 1.055 69.931 68.868 0.013 0.000 0.951 29 T HN 0.508 nan 8.240 nan 0.000 0.460 30 Q N 1.263 121.064 119.800 0.000 0.000 2.306 30 Q HA 0.440 4.780 4.340 0.000 0.000 0.241 30 Q C -0.378 175.617 176.000 -0.009 0.000 0.948 30 Q CA -0.686 55.114 55.803 -0.005 0.000 0.886 30 Q CB 1.016 29.750 28.738 -0.006 0.000 1.227 30 Q HN 0.395 nan 8.270 nan 0.000 0.457 31 V N 2.294 122.197 119.914 -0.019 0.000 2.530 31 V HA 0.385 4.506 4.120 0.000 0.000 0.282 31 V C -0.156 175.926 176.094 -0.021 0.000 1.048 31 V CA -0.063 62.218 62.300 -0.031 0.000 0.997 31 V CB 0.922 32.709 31.823 -0.060 0.000 0.987 31 V HN 0.638 nan 8.190 nan 0.000 0.477 32 R N 3.041 123.533 120.500 -0.013 0.000 2.560 32 R HA 0.561 4.901 4.340 0.000 0.000 0.267 32 R C -0.311 175.993 176.300 0.008 0.000 1.150 32 R CA 0.085 56.180 56.100 -0.008 0.000 0.997 32 R CB 1.506 31.797 30.300 -0.015 0.000 1.250 32 R HN 0.875 nan 8.270 nan 0.000 0.433 33 G N 1.738 110.548 108.800 0.017 0.000 2.488 33 G HA2 0.235 4.195 3.960 0.000 0.000 0.318 33 G HA3 0.235 4.195 3.960 0.000 0.000 0.318 33 G C -1.286 173.631 174.900 0.029 0.000 1.188 33 G CA -0.504 44.627 45.100 0.050 0.000 0.944 33 G HN 0.587 nan 8.290 nan 0.000 0.495 34 Y N 0.513 120.734 120.300 -0.131 0.000 2.620 34 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 34 Y C 0.278 176.035 175.900 -0.239 0.000 1.186 34 Y CA 0.009 57.951 58.100 -0.263 0.000 1.467 34 Y CB 0.888 39.056 38.460 -0.488 0.000 1.262 34 Y HN 0.384 nan 8.280 nan 0.000 0.550 35 D N 5.812 125.760 120.400 -0.752 0.000 2.441 35 D HA 0.044 4.685 4.640 0.000 0.000 0.221 35 D C 0.014 175.863 176.300 -0.752 0.000 1.156 35 D CA -0.122 53.565 54.000 -0.522 0.000 0.896 35 D CB -0.270 40.312 40.800 -0.362 0.000 1.028 35 D HN 0.540 nan 8.370 nan 0.000 0.509 36 F N 2.075 121.874 119.950 -0.252 0.000 2.664 36 F HA -0.041 4.487 4.527 0.000 0.000 0.297 36 F C 1.884 177.630 175.800 -0.089 0.000 1.164 36 F CA 0.287 58.259 58.000 -0.047 0.000 1.472 36 F CB -0.158 38.899 39.000 0.096 0.000 1.108 36 F HN 0.399 nan 8.300 nan 0.000 0.596 37 N N 0.103 118.777 118.700 -0.044 0.000 2.457 37 N HA -0.049 4.691 4.740 0.000 0.000 0.180 37 N C 1.616 177.084 175.510 -0.069 0.000 1.050 37 N CA 0.526 53.556 53.050 -0.033 0.000 0.906 37 N CB -0.097 38.358 38.487 -0.055 0.000 0.968 37 N HN 0.342 nan 8.380 nan 0.000 0.445 38 R N 0.381 120.782 120.500 -0.166 0.000 2.307 38 R HA 0.128 4.468 4.340 0.000 0.000 0.199 38 R C 1.165 177.442 176.300 -0.039 0.000 1.000 38 R CA 0.454 56.470 56.100 -0.140 0.000 1.023 38 R CB 0.070 30.216 30.300 -0.257 0.000 0.908 38 R HN 0.129 nan 8.270 nan 0.000 0.473 39 G N 0.044 108.859 108.800 0.024 0.000 2.512 39 G HA2 -0.239 3.722 3.960 0.000 0.000 0.210 39 G HA3 -0.239 3.722 3.960 0.000 0.000 0.210 39 G C -0.902 174.097 174.900 0.164 0.000 1.295 39 G CA -0.630 44.523 45.100 0.088 0.000 0.934 39 G HN 0.002 nan 8.290 nan 0.000 0.554 40 V N 2.253 122.205 119.914 0.063 0.000 2.304 40 V HA 0.523 4.643 4.120 0.000 0.000 0.278 40 V C 0.006 175.922 176.094 -0.296 0.000 1.018 40 V CA -0.645 61.599 62.300 -0.094 0.000 0.814 40 V CB 1.347 33.056 31.823 -0.190 0.000 1.021 40 V HN 0.776 nan 8.190 nan 0.000 0.440 41 N N 4.112 122.659 118.700 -0.255 0.000 2.626 41 N HA 0.212 4.952 4.740 0.000 0.000 0.242 41 N C 0.598 175.912 175.510 -0.326 0.000 1.005 41 N CA -0.338 52.580 53.050 -0.219 0.000 0.905 41 N CB 0.927 39.383 38.487 -0.053 0.000 1.128 41 N HN 0.473 nan 8.380 nan 0.000 0.512 42 Y N 1.922 122.146 120.300 -0.127 0.000 2.139 42 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 42 Y C 2.492 178.298 175.900 -0.157 0.000 1.179 42 Y CA 1.390 59.396 58.100 -0.156 0.000 1.161 42 Y CB -0.122 38.290 38.460 -0.079 0.000 0.970 42 Y HN 0.479 nan 8.280 nan 0.000 0.511 43 R N 0.778 121.305 120.500 0.046 0.000 2.081 43 R HA -0.143 4.197 4.340 0.000 0.000 0.235 43 R C 2.252 178.526 176.300 -0.043 0.000 1.131 43 R CA 1.411 57.520 56.100 0.015 0.000 0.960 43 R CB -0.725 29.589 30.300 0.023 0.000 0.856 43 R HN 0.372 nan 8.270 nan 0.000 0.436 44 A N 1.108 123.881 122.820 -0.078 0.000 1.898 44 A HA -0.155 4.165 4.320 0.000 0.000 0.216 44 A C 2.197 179.659 177.584 -0.205 0.000 1.181 44 A CA 1.248 53.247 52.037 -0.063 0.000 0.620 44 A CB -0.606 18.426 19.000 0.053 0.000 0.819 44 A HN 0.345 nan 8.150 nan 0.000 0.442 45 L N -0.235 120.656 121.223 -0.554 0.000 2.046 45 L HA -0.094 4.246 4.340 0.000 0.000 0.208 45 L C 2.218 178.707 176.870 -0.635 0.000 1.077 45 L CA 1.636 55.930 54.840 -0.910 0.000 0.747 45 L CB -0.357 41.095 42.059 -1.012 0.000 0.896 45 L HN 0.393 nan 8.230 nan 0.000 0.432 46 L N -0.723 120.286 121.223 -0.357 0.000 2.141 46 L HA -0.187 4.153 4.340 0.000 0.000 0.209 46 L C 2.521 179.390 176.870 -0.002 0.000 1.094 46 L CA 1.475 56.216 54.840 -0.165 0.000 0.763 46 L CB -0.488 41.640 42.059 0.115 0.000 0.908 46 L HN 0.452 nan 8.230 nan 0.000 0.437 47 E N 0.393 120.570 120.200 -0.037 0.000 2.150 47 E HA -0.188 4.162 4.350 0.000 0.000 0.193 47 E C 2.184 178.804 176.600 0.032 0.000 0.985 47 E CA 0.953 57.370 56.400 0.028 0.000 0.814 47 E CB 0.070 29.776 29.700 0.010 0.000 0.752 47 E HN 0.438 nan 8.360 nan 0.000 0.466 48 A N 0.239 123.027 122.820 -0.053 0.000 2.067 48 A HA -0.132 4.188 4.320 0.000 0.000 0.219 48 A C 1.662 179.289 177.584 0.072 0.000 1.158 48 A CA 0.674 52.705 52.037 -0.010 0.000 0.661 48 A CB -0.683 18.306 19.000 -0.019 0.000 0.801 48 A HN 0.300 nan 8.150 nan 0.000 0.452 49 F N 0.649 120.668 119.950 0.114 0.000 2.091 49 F HA -0.158 4.369 4.527 0.000 0.000 0.299 49 F C 2.627 178.506 175.800 0.132 0.000 1.103 49 F CA 0.853 58.942 58.000 0.148 0.000 1.228 49 F CB -1.319 37.847 39.000 0.277 0.000 0.984 49 F HN 0.289 nan 8.300 nan 0.000 0.477 50 G N -1.152 107.841 108.800 0.321 0.000 2.545 50 G HA2 -0.329 3.631 3.960 0.000 0.000 0.222 50 G HA3 -0.329 3.631 3.960 0.000 0.000 0.222 50 G C 1.448 176.425 174.900 0.129 0.000 1.126 50 G CA 1.808 47.023 45.100 0.191 0.000 0.754 50 G HN 0.455 nan 8.290 nan 0.000 0.583 51 T N -3.794 110.825 114.554 0.109 0.000 3.134 51 T HA 0.274 4.625 4.350 0.000 0.000 0.260 51 T C 1.788 176.511 174.700 0.038 0.000 1.027 51 T CA 0.895 63.028 62.100 0.056 0.000 0.913 51 T CB 0.462 69.351 68.868 0.035 0.000 1.046 51 T HN 0.031 nan 8.240 nan 0.000 0.553 52 T N 1.381 115.987 114.554 0.087 0.000 3.014 52 T HA 0.498 4.848 4.350 0.000 0.000 0.263 52 T C 1.151 175.796 174.700 -0.091 0.000 1.078 52 T CA 0.902 63.036 62.100 0.056 0.000 1.135 52 T CB -0.447 68.543 68.868 0.204 0.000 0.895 52 T HN 1.003 nan 8.240 nan 0.000 0.480 53 G N 0.553 109.305 108.800 -0.079 0.000 2.566 53 G HA2 0.105 4.065 3.960 0.000 0.000 0.599 53 G HA3 0.105 4.065 3.960 0.000 0.000 0.599 53 G C -0.320 174.505 174.900 -0.125 0.000 1.292 53 G CA -0.766 44.181 45.100 -0.254 0.000 0.922 53 G HN 0.152 nan 8.290 nan 0.000 0.514 54 F N -1.768 118.214 119.950 0.054 0.000 1.710 54 F HA -0.287 4.240 4.527 -0.000 0.000 0.111 54 F C 2.458 178.288 175.800 0.049 0.000 0.356 54 F CA 1.838 59.858 58.000 0.033 0.000 0.577 54 F CB -1.590 37.421 39.000 0.019 0.000 0.855 54 F HN 0.596 nan 8.300 nan 0.000 0.649 55 Q N 0.460 120.426 119.800 0.277 0.000 2.364 55 Q HA 0.079 4.420 4.340 0.000 0.000 0.207 55 Q C 2.206 178.275 176.000 0.115 0.000 0.970 55 Q CA 1.301 57.212 55.803 0.180 0.000 0.888 55 Q CB -0.841 27.984 28.738 0.145 0.000 0.951 55 Q HN 0.627 nan 8.270 nan 0.000 0.469 56 A N 0.292 123.154 122.820 0.070 0.000 1.877 56 A HA -0.181 4.139 4.320 0.000 0.000 0.216 56 A C 2.348 180.038 177.584 0.177 0.000 1.186 56 A CA 2.019 54.045 52.037 -0.019 0.000 0.620 56 A CB -0.837 18.232 19.000 0.115 0.000 0.822 56 A HN 0.350 nan 8.150 nan 0.000 0.443 57 T N 0.697 115.350 114.554 0.165 0.000 2.674 57 T HA -0.145 4.206 4.350 0.000 0.000 0.265 57 T C 1.869 176.674 174.700 0.174 0.000 1.039 57 T CA 1.530 63.727 62.100 0.163 0.000 1.150 57 T CB -0.469 68.462 68.868 0.106 0.000 0.864 57 T HN 0.512 nan 8.240 nan 0.000 0.427 58 N N 0.865 119.673 118.700 0.181 0.000 2.192 58 N HA -0.101 4.639 4.740 0.000 0.000 0.188 58 N C 1.499 177.124 175.510 0.193 0.000 1.013 58 N CA 0.882 54.044 53.050 0.185 0.000 0.863 58 N CB -0.547 38.074 38.487 0.223 0.000 0.990 58 N HN 0.389 nan 8.380 nan 0.000 0.430 59 F N 1.325 121.315 119.950 0.067 0.000 2.113 59 F HA 0.005 4.532 4.527 0.000 0.000 0.297 59 F C 2.259 178.119 175.800 0.100 0.000 1.103 59 F CA 1.582 59.617 58.000 0.057 0.000 1.248 59 F CB -0.752 38.221 39.000 -0.046 0.000 0.999 59 F HN 0.001 nan 8.300 nan 0.000 0.475 60 G N 0.240 109.095 108.800 0.091 0.000 2.422 60 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 60 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 60 G C 1.823 176.687 174.900 -0.061 0.000 1.146 60 G CA 0.727 45.825 45.100 -0.002 0.000 0.769 60 G HN 0.348 nan 8.290 nan 0.000 0.547 61 R N 0.420 120.923 120.500 0.005 0.000 2.073 61 R HA 0.122 4.462 4.340 0.000 0.000 0.229 61 R C 3.037 179.331 176.300 -0.010 0.000 1.120 61 R CA 0.989 57.102 56.100 0.021 0.000 0.967 61 R CB -0.356 29.985 30.300 0.070 0.000 0.862 61 R HN 0.326 nan 8.270 nan 0.000 0.436 62 A N 0.921 123.718 122.820 -0.038 0.000 1.908 62 A HA -0.127 4.194 4.320 0.000 0.000 0.218 62 A C 2.361 179.869 177.584 -0.126 0.000 1.181 62 A CA 1.447 53.460 52.037 -0.039 0.000 0.627 62 A CB -0.593 18.396 19.000 -0.017 0.000 0.818 62 A HN 0.110 nan 8.150 nan 0.000 0.445 63 V N 0.160 119.900 119.914 -0.290 0.000 2.332 63 V HA -0.348 3.773 4.120 0.000 0.000 0.248 63 V C 2.663 178.669 176.094 -0.148 0.000 1.055 63 V CA 2.316 64.451 62.300 -0.275 0.000 1.038 63 V CB -0.988 30.618 31.823 -0.361 0.000 0.651 63 V HN 0.657 nan 8.190 nan 0.000 0.450 64 Q N -0.789 118.951 119.800 -0.099 0.000 2.050 64 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 64 Q C 2.441 178.415 176.000 -0.043 0.000 0.980 64 Q CA 1.392 57.162 55.803 -0.054 0.000 0.840 64 Q CB -0.271 28.459 28.738 -0.014 0.000 0.898 64 Q HN 0.579 nan 8.270 nan 0.000 0.424 65 Q N 0.151 119.949 119.800 -0.004 0.000 2.084 65 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 65 Q C 2.318 178.277 176.000 -0.068 0.000 0.978 65 Q CA 1.173 57.002 55.803 0.043 0.000 0.844 65 Q CB -0.393 28.420 28.738 0.126 0.000 0.898 65 Q HN 0.272 nan 8.270 nan 0.000 0.426 66 V N 1.375 121.244 119.914 -0.076 0.000 2.490 66 V HA -0.244 3.876 4.120 0.000 0.000 0.250 66 V C 1.749 177.676 176.094 -0.278 0.000 1.061 66 V CA 1.826 64.046 62.300 -0.133 0.000 1.064 66 V CB -0.735 31.040 31.823 -0.081 0.000 0.670 66 V HN 0.394 nan 8.190 nan 0.000 0.461 67 N N 0.265 118.827 118.700 -0.230 0.000 2.216 67 N HA -0.056 4.684 4.740 0.000 0.000 0.183 67 N C 1.979 177.340 175.510 -0.250 0.000 1.017 67 N CA 1.046 53.955 53.050 -0.236 0.000 0.861 67 N CB -0.291 38.100 38.487 -0.159 0.000 0.986 67 N HN 0.464 nan 8.380 nan 0.000 0.428 68 A N 1.235 123.900 122.820 -0.258 0.000 1.908 68 A HA -0.181 4.139 4.320 0.000 0.000 0.218 68 A C 2.153 179.349 177.584 -0.647 0.000 1.181 68 A CA 1.300 53.135 52.037 -0.336 0.000 0.627 68 A CB -0.504 18.370 19.000 -0.211 0.000 0.818 68 A HN 0.200 nan 8.150 nan 0.000 0.445 69 M N -0.639 118.482 119.600 -0.797 0.000 2.065 69 M HA -0.143 4.338 4.480 0.000 0.000 0.259 69 M C 2.168 178.282 176.300 -0.309 0.000 1.069 69 M CA 1.787 56.694 55.300 -0.656 0.000 1.110 69 M CB -0.613 31.780 32.600 -0.345 0.000 1.328 69 M HN 0.418 nan 8.290 nan 0.000 0.405 70 I N -0.101 120.300 120.570 -0.281 0.000 2.118 70 I HA -0.310 3.860 4.170 0.000 0.000 0.241 70 I C 2.477 178.500 176.117 -0.156 0.000 1.070 70 I CA 1.272 62.463 61.300 -0.181 0.000 1.327 70 I CB -0.728 37.113 38.000 -0.265 0.000 1.034 70 I HN 0.297 nan 8.210 nan 0.000 0.405 71 E N 0.914 121.008 120.200 -0.178 0.000 2.070 71 E HA -0.266 4.084 4.350 0.000 0.000 0.197 71 E C 2.049 178.589 176.600 -0.101 0.000 1.004 71 E CA 1.420 57.740 56.400 -0.134 0.000 0.805 71 E CB -0.351 29.283 29.700 -0.111 0.000 0.744 71 E HN 0.258 nan 8.360 nan 0.000 0.451 72 K N 1.318 121.657 120.400 -0.102 0.000 2.057 72 K HA -0.132 4.188 4.320 0.000 0.000 0.207 72 K C 1.995 178.586 176.600 -0.015 0.000 1.049 72 K CA 1.564 57.833 56.287 -0.031 0.000 0.931 72 K CB -0.180 32.327 32.500 0.013 0.000 0.714 72 K HN 0.015 nan 8.250 nan 0.000 0.440 73 K N 0.189 120.574 120.400 -0.025 0.000 2.097 73 K HA -0.091 4.230 4.320 0.000 0.000 0.206 73 K C 1.629 178.217 176.600 -0.021 0.000 1.049 73 K CA 1.296 57.594 56.287 0.018 0.000 0.933 73 K CB -0.087 32.462 32.500 0.082 0.000 0.717 73 K HN 0.172 nan 8.250 nan 0.000 0.442 74 L N 1.249 122.419 121.223 -0.089 0.000 2.552 74 L HA 0.030 4.371 4.340 0.000 0.000 0.227 74 L C 0.623 177.440 176.870 -0.088 0.000 1.146 74 L CA 0.159 54.914 54.840 -0.142 0.000 0.858 74 L CB -0.213 41.709 42.059 -0.229 0.000 0.969 74 L HN 0.239 nan 8.230 nan 0.000 0.451 75 E N 0.467 120.636 120.200 -0.051 0.000 2.398 75 E HA 0.101 4.452 4.350 0.000 0.000 0.263 75 E C -2.083 174.504 176.600 -0.021 0.000 1.046 75 E CA -1.601 54.781 56.400 -0.030 0.000 0.908 75 E CB 0.689 30.385 29.700 -0.007 0.000 0.963 75 E HN -0.010 nan 8.360 nan 0.000 0.431 76 P HA 0.238 nan 4.420 nan 0.000 0.281 76 P C -0.472 176.828 177.300 -0.000 0.000 1.281 76 P CA -0.472 62.621 63.100 -0.012 0.000 0.811 76 P CB 0.560 32.250 31.700 -0.016 0.000 1.154 94 L N 2.471 123.707 121.223 0.021 0.000 2.483 94 L HA 0.582 4.923 4.340 0.000 0.000 0.276 94 L C 0.462 177.355 176.870 0.039 0.000 1.213 94 L CA 1.153 56.013 54.840 0.034 0.000 0.843 94 L CB 0.559 42.641 42.059 0.038 0.000 1.107 94 L HN 0.692 nan 8.230 nan 0.000 0.487 95 T N -0.120 114.463 114.554 0.048 0.000 2.926 95 T HA 0.330 4.681 4.350 0.000 0.000 0.289 95 T C 0.804 175.537 174.700 0.055 0.000 1.054 95 T CA -0.309 61.822 62.100 0.051 0.000 1.015 95 T CB 1.310 70.218 68.868 0.067 0.000 1.167 95 T HN 0.458 nan 8.240 nan 0.000 0.526 96 S N -0.463 115.265 115.700 0.047 0.000 2.595 96 S HA 0.123 4.593 4.470 0.000 0.000 0.235 96 S C 0.427 175.073 174.600 0.076 0.000 0.974 96 S CA -0.049 58.183 58.200 0.053 0.000 0.942 96 S CB -0.840 62.381 63.200 0.035 0.000 0.766 96 S HN 0.797 nan 8.310 nan 0.000 0.536 97 C N 1.233 120.581 119.300 0.081 0.000 2.924 97 C HA 0.333 4.794 4.460 0.000 0.000 0.400 97 C C -0.397 174.650 174.990 0.096 0.000 1.032 97 C CA -0.757 58.326 59.018 0.107 0.000 1.236 97 C CB 0.547 28.351 27.740 0.107 0.000 1.660 97 C HN 0.184 nan 8.230 nan 0.000 0.510 98 T N 6.645 121.255 114.554 0.094 0.000 2.729 98 T HA 0.442 4.792 4.350 0.000 0.000 0.296 98 T C 0.004 174.696 174.700 -0.013 0.000 0.928 98 T CA 0.163 62.264 62.100 0.001 0.000 1.045 98 T CB 0.090 68.931 68.868 -0.045 0.000 0.902 98 T HN 0.520 nan 8.240 nan 0.000 0.500 99 I N 3.916 124.454 120.570 -0.054 0.000 2.321 99 I HA 0.362 4.532 4.170 0.000 0.000 0.291 99 I C -0.528 175.527 176.117 -0.103 0.000 0.998 99 I CA -0.710 60.613 61.300 0.038 0.000 1.227 99 I CB 0.738 38.826 38.000 0.147 0.000 1.368 99 I HN 0.480 nan 8.210 nan 0.000 0.466 100 F N 6.809 126.820 119.950 0.102 0.000 2.405 100 F HA 0.399 4.927 4.527 0.001 0.000 0.355 100 F C -0.113 175.734 175.800 0.079 0.000 1.121 100 F CA -0.675 57.377 58.000 0.087 0.000 1.112 100 F CB 1.282 40.316 39.000 0.056 0.000 1.126 100 F HN 0.271 nan 8.300 nan 0.000 0.481 101 L N 3.768 125.123 121.223 0.221 0.000 2.305 101 L HA 0.863 5.204 4.340 0.000 0.000 0.284 101 L C -0.292 176.687 176.870 0.183 0.000 1.013 101 L CA -0.240 54.714 54.840 0.190 0.000 0.819 101 L CB 1.225 43.382 42.059 0.163 0.000 1.227 101 L HN 0.584 nan 8.230 nan 0.000 0.417 102 G N 4.253 113.127 108.800 0.122 0.000 2.566 102 G HA2 0.626 4.586 3.960 0.000 0.000 0.311 102 G HA3 0.626 4.586 3.960 0.000 0.000 0.311 102 G C -2.048 172.864 174.900 0.021 0.000 1.322 102 G CA -0.404 44.684 45.100 -0.021 0.000 0.969 102 G HN 0.662 nan 8.290 nan 0.000 0.490 103 Y N -0.928 119.357 120.300 -0.025 0.000 2.513 103 Y HA 0.709 5.260 4.550 0.000 0.000 0.340 103 Y C 0.212 176.104 175.900 -0.014 0.000 1.055 103 Y CA -1.590 56.474 58.100 -0.061 0.000 1.020 103 Y CB 0.637 39.027 38.460 -0.118 0.000 1.301 103 Y HN 0.682 nan 8.280 nan 0.000 0.453 104 T N -1.028 113.585 114.554 0.098 0.000 2.918 104 T HA 0.173 4.523 4.350 0.000 0.000 0.302 104 T C 0.925 175.699 174.700 0.123 0.000 1.045 104 T CA 0.071 62.208 62.100 0.062 0.000 1.114 104 T CB 1.336 70.234 68.868 0.050 0.000 0.965 104 T HN 0.794 nan 8.240 nan 0.000 0.540 105 S N 2.683 118.434 115.700 0.085 0.000 2.378 105 S HA -0.260 4.210 4.470 0.000 0.000 0.229 105 S C 2.279 176.942 174.600 0.104 0.000 1.052 105 S CA 1.780 60.043 58.200 0.105 0.000 1.084 105 S CB -0.746 62.490 63.200 0.061 0.000 0.950 105 S HN 0.984 nan 8.310 nan 0.000 0.440 106 N N 2.198 120.946 118.700 0.079 0.000 2.258 106 N HA -0.153 4.588 4.740 0.000 0.000 0.187 106 N C 1.448 176.993 175.510 0.059 0.000 1.012 106 N CA 1.142 54.232 53.050 0.067 0.000 0.870 106 N CB -0.882 37.646 38.487 0.068 0.000 0.977 106 N HN 0.439 nan 8.380 nan 0.000 0.434 107 L N -0.214 121.053 121.223 0.073 0.000 2.362 107 L HA 0.030 4.371 4.340 0.000 0.000 0.219 107 L C 1.935 178.805 176.870 0.000 0.000 1.134 107 L CA 0.375 55.234 54.840 0.032 0.000 0.807 107 L CB -0.183 41.885 42.059 0.016 0.000 0.927 107 L HN 0.101 nan 8.230 nan 0.000 0.447 108 I N -1.086 119.512 120.570 0.048 0.000 3.030 108 I HA -0.097 4.074 4.170 0.000 0.000 0.270 108 I C 2.392 178.509 176.117 0.000 0.000 1.211 108 I CA 0.891 62.206 61.300 0.024 0.000 1.479 108 I CB -0.481 37.594 38.000 0.125 0.000 1.105 108 I HN 0.147 nan 8.210 nan 0.000 0.447 109 S N 0.957 116.663 115.700 0.011 0.000 2.387 109 S HA -0.060 4.410 4.470 0.000 0.000 0.226 109 S C 1.302 175.884 174.600 -0.030 0.000 1.026 109 S CA 0.696 58.890 58.200 -0.011 0.000 0.972 109 S CB -0.266 62.940 63.200 0.010 0.000 0.814 109 S HN 0.612 nan 8.310 nan 0.000 0.477 110 S N 1.002 116.691 115.700 -0.018 0.000 2.641 110 S HA 0.446 4.916 4.470 0.000 0.000 0.261 110 S C 1.502 176.079 174.600 -0.039 0.000 1.257 110 S CA -0.167 58.018 58.200 -0.025 0.000 0.983 110 S CB 0.515 63.714 63.200 -0.002 0.000 0.990 110 S HN 0.267 nan 8.310 nan 0.000 0.572 111 G N -0.165 108.614 108.800 -0.036 0.000 2.559 111 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 111 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 111 G C 1.018 175.898 174.900 -0.033 0.000 1.126 111 G CA 0.177 45.252 45.100 -0.042 0.000 0.778 111 G HN 0.656 nan 8.290 nan 0.000 0.543 112 I N 0.893 121.452 120.570 -0.019 0.000 2.953 112 I HA -0.092 4.078 4.170 0.000 0.000 0.271 112 I C 2.478 178.549 176.117 -0.076 0.000 1.286 112 I CA 0.624 61.921 61.300 -0.004 0.000 1.449 112 I CB -0.769 37.224 38.000 -0.010 0.000 1.086 112 I HN 0.269 nan 8.210 nan 0.000 0.483 113 R N 1.388 121.833 120.500 -0.092 0.000 2.081 113 R HA -0.205 4.135 4.340 0.000 0.000 0.235 113 R C 1.884 178.119 176.300 -0.107 0.000 1.131 113 R CA 1.550 57.575 56.100 -0.125 0.000 0.960 113 R CB 0.153 30.399 30.300 -0.089 0.000 0.856 113 R HN 0.211 nan 8.270 nan 0.000 0.436 114 E N -0.247 119.912 120.200 -0.068 0.000 2.047 114 E HA -0.090 4.260 4.350 0.000 0.000 0.191 114 E C 1.971 178.550 176.600 -0.035 0.000 0.987 114 E CA 2.038 58.409 56.400 -0.050 0.000 0.799 114 E CB -0.476 29.194 29.700 -0.050 0.000 0.752 114 E HN 0.325 nan 8.360 nan 0.000 0.449 115 T N 0.719 115.261 114.554 -0.021 0.000 2.720 115 T HA -0.131 4.219 4.350 0.000 0.000 0.268 115 T C 1.944 176.682 174.700 0.064 0.000 1.037 115 T CA 1.266 63.377 62.100 0.017 0.000 1.144 115 T CB -0.256 68.682 68.868 0.116 0.000 0.864 115 T HN 0.103 nan 8.240 nan 0.000 0.444 116 I N 0.314 120.873 120.570 -0.018 0.000 2.406 116 I HA -0.061 4.109 4.170 0.000 0.000 0.249 116 I C 2.882 178.898 176.117 -0.170 0.000 1.122 116 I CA 0.705 61.921 61.300 -0.140 0.000 1.431 116 I CB -0.332 37.400 38.000 -0.446 0.000 1.087 116 I HN 0.057 nan 8.210 nan 0.000 0.424 117 R N 0.838 121.250 120.500 -0.147 0.000 2.091 117 R HA -0.264 4.077 4.340 0.000 0.000 0.238 117 R C 2.409 178.587 176.300 -0.204 0.000 1.136 117 R CA 2.027 58.044 56.100 -0.138 0.000 0.959 117 R CB -0.765 29.503 30.300 -0.054 0.000 0.856 117 R HN 0.372 nan 8.270 nan 0.000 0.437 118 Y N 1.483 121.624 120.300 -0.266 0.000 2.097 118 Y HA -0.234 4.317 4.550 0.000 0.000 0.282 118 Y C 2.217 177.918 175.900 -0.332 0.000 1.152 118 Y CA 2.095 60.019 58.100 -0.292 0.000 1.136 118 Y CB -0.575 37.791 38.460 -0.156 0.000 0.975 118 Y HN 0.013 nan 8.280 nan 0.000 0.498 119 L N -0.923 120.115 121.223 -0.308 0.000 2.079 119 L HA -0.223 4.117 4.340 0.000 0.000 0.210 119 L C 2.323 178.900 176.870 -0.488 0.000 1.081 119 L CA 1.247 55.781 54.840 -0.510 0.000 0.752 119 L CB -0.938 40.835 42.059 -0.477 0.000 0.896 119 L HN 0.171 nan 8.230 nan 0.000 0.433 120 V N -0.384 119.305 119.914 -0.376 0.000 2.379 120 V HA -0.279 3.841 4.120 0.000 0.000 0.245 120 V C 2.499 178.356 176.094 -0.395 0.000 1.044 120 V CA 1.725 63.849 62.300 -0.293 0.000 1.036 120 V CB -0.540 31.172 31.823 -0.184 0.000 0.664 120 V HN 0.512 nan 8.190 nan 0.000 0.453 121 Q N -0.283 119.099 119.800 -0.697 0.000 2.135 121 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 121 Q C 1.530 176.834 176.000 -1.161 0.000 0.981 121 Q CA 1.653 56.670 55.803 -1.310 0.000 0.856 121 Q CB -0.020 27.586 28.738 -1.888 0.000 0.902 121 Q HN 0.718 nan 8.270 nan 0.000 0.425 122 H N -0.268 118.419 119.070 -0.638 0.000 2.487 122 H HA 0.167 4.723 4.556 0.000 0.000 0.290 122 H C -0.047 175.070 175.328 -0.351 0.000 1.081 122 H CA -0.172 55.587 56.048 -0.482 0.000 1.116 122 H CB 0.176 29.590 29.762 -0.580 0.000 1.560 122 H HN 0.312 nan 8.280 nan 0.000 0.548 123 N N 1.076 119.630 118.700 -0.242 0.000 2.716 123 N HA -0.190 4.550 4.740 0.000 0.000 0.250 123 N C 0.832 176.214 175.510 -0.214 0.000 1.033 123 N CA 0.465 53.428 53.050 -0.145 0.000 0.727 123 N CB -1.019 37.463 38.487 -0.008 0.000 0.950 123 N HN 0.498 nan 8.380 nan 0.000 0.541 124 M N -1.144 118.178 119.600 -0.465 0.000 2.556 124 M HA 0.034 4.514 4.480 0.000 0.000 0.245 124 M C 0.875 177.043 176.300 -0.220 0.000 1.128 124 M CA 0.517 55.405 55.300 -0.687 0.000 1.069 124 M CB 0.370 32.420 32.600 -0.916 0.000 1.469 124 M HN 0.112 nan 8.290 nan 0.000 0.494 125 V N -4.548 115.252 119.914 -0.189 0.000 3.040 125 V HA 0.482 4.603 4.120 0.000 0.000 0.312 125 V C -0.427 175.627 176.094 -0.066 0.000 1.115 125 V CA -0.921 61.330 62.300 -0.082 0.000 0.998 125 V CB 2.121 33.874 31.823 -0.116 0.000 1.042 125 V HN -0.028 nan 8.190 nan 0.000 0.433 126 D N 0.486 120.836 120.400 -0.082 0.000 2.463 126 D HA 0.244 4.884 4.640 0.000 0.000 0.237 126 D C 0.173 176.405 176.300 -0.113 0.000 1.013 126 D CA 1.082 55.017 54.000 -0.108 0.000 0.910 126 D CB 1.514 42.218 40.800 -0.161 0.000 1.080 126 D HN 0.423 nan 8.370 nan 0.000 0.498 127 V N 1.926 121.746 119.914 -0.158 0.000 2.709 127 V HA 0.384 4.504 4.120 0.000 0.000 0.308 127 V C -0.366 175.799 176.094 0.118 0.000 1.062 127 V CA -0.730 61.565 62.300 -0.008 0.000 0.901 127 V CB 2.829 34.647 31.823 -0.009 0.000 1.003 127 V HN -0.046 nan 8.190 nan 0.000 0.425 128 L N 4.289 125.606 121.223 0.157 0.000 2.329 128 L HA 0.749 5.090 4.340 0.000 0.000 0.279 128 L C -0.942 176.037 176.870 0.181 0.000 1.014 128 L CA -0.823 54.125 54.840 0.179 0.000 0.814 128 L CB 2.094 44.279 42.059 0.210 0.000 1.257 128 L HN 0.361 nan 8.230 nan 0.000 0.424 129 V N 2.005 121.960 119.914 0.068 0.000 2.488 129 V HA 0.556 4.677 4.120 0.000 0.000 0.293 129 V C -0.333 175.597 176.094 -0.273 0.000 1.027 129 V CA -0.249 62.081 62.300 0.049 0.000 0.862 129 V CB 2.042 33.973 31.823 0.180 0.000 1.008 129 V HN 0.859 nan 8.190 nan 0.000 0.428 130 T N 2.763 117.160 114.554 -0.261 0.000 2.889 130 T HA 0.571 4.921 4.350 0.000 0.000 0.315 130 T C -0.002 174.607 174.700 -0.152 0.000 1.291 130 T CA 0.134 62.011 62.100 -0.372 0.000 1.028 130 T CB 1.890 70.400 68.868 -0.598 0.000 1.235 130 T HN 0.840 nan 8.240 nan 0.000 0.491 131 T N 1.365 115.854 114.554 -0.107 0.000 2.726 131 T HA 0.552 4.902 4.350 0.000 0.000 0.294 131 T C 1.954 176.631 174.700 -0.039 0.000 1.013 131 T CA -0.025 62.037 62.100 -0.063 0.000 0.996 131 T CB 0.149 68.991 68.868 -0.045 0.000 1.016 131 T HN 0.871 nan 8.240 nan 0.000 0.529 132 A N 0.995 123.796 122.820 -0.032 0.000 1.884 132 A HA -0.014 4.306 4.320 0.000 0.000 0.219 132 A C 2.562 180.147 177.584 0.001 0.000 1.197 132 A CA 2.386 54.412 52.037 -0.018 0.000 0.637 132 A CB -1.923 17.073 19.000 -0.007 0.000 0.827 132 A HN 1.151 nan 8.150 nan 0.000 0.450 133 G N -0.922 107.888 108.800 0.017 0.000 2.440 133 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 133 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 133 G C 1.532 176.464 174.900 0.054 0.000 1.154 133 G CA 1.306 46.428 45.100 0.037 0.000 0.767 133 G HN 0.878 nan 8.290 nan 0.000 0.552 134 G N -0.157 108.691 108.800 0.081 0.000 2.470 134 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 134 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 134 G C 1.583 176.620 174.900 0.228 0.000 1.121 134 G CA 1.220 46.434 45.100 0.190 0.000 0.766 134 G HN 0.376 nan 8.290 nan 0.000 0.553 135 V N 1.168 121.091 119.914 0.016 0.000 2.403 135 V HA -0.057 4.063 4.120 0.000 0.000 0.239 135 V C 2.719 178.751 176.094 -0.104 0.000 1.041 135 V CA 1.783 63.938 62.300 -0.242 0.000 1.051 135 V CB -0.358 31.261 31.823 -0.341 0.000 0.704 135 V HN 0.660 nan 8.190 nan 0.000 0.472 136 E N 0.904 121.068 120.200 -0.060 0.000 2.085 136 E HA -0.293 4.057 4.350 0.000 0.000 0.194 136 E C 1.842 178.287 176.600 -0.260 0.000 0.994 136 E CA 1.842 58.166 56.400 -0.127 0.000 0.801 136 E CB -0.451 29.191 29.700 -0.098 0.000 0.743 136 E HN 0.674 nan 8.360 nan 0.000 0.453 137 E N 0.814 120.931 120.200 -0.138 0.000 2.268 137 E HA -0.186 4.164 4.350 0.000 0.000 0.195 137 E C 1.598 178.131 176.600 -0.111 0.000 0.995 137 E CA 1.163 57.470 56.400 -0.156 0.000 0.836 137 E CB -0.049 29.613 29.700 -0.064 0.000 0.763 137 E HN 0.354 nan 8.360 nan 0.000 0.491 138 D N 0.664 121.073 120.400 0.015 0.000 2.123 138 D HA -0.122 4.518 4.640 0.000 0.000 0.200 138 D C 1.897 178.178 176.300 -0.032 0.000 0.976 138 D CA 0.845 54.880 54.000 0.059 0.000 0.831 138 D CB 0.049 41.024 40.800 0.293 0.000 0.974 138 D HN 0.086 nan 8.370 nan 0.000 0.469 139 L N 0.113 121.298 121.223 -0.065 0.000 2.027 139 L HA -0.069 4.271 4.340 0.000 0.000 0.206 139 L C 2.646 179.323 176.870 -0.320 0.000 1.074 139 L CA 0.777 55.497 54.840 -0.200 0.000 0.745 139 L CB -0.498 41.465 42.059 -0.158 0.000 0.898 139 L HN 0.113 nan 8.230 nan 0.000 0.433 140 I N -0.013 120.324 120.570 -0.388 0.000 2.335 140 I HA -0.302 3.868 4.170 0.000 0.000 0.251 140 I C 2.327 178.274 176.117 -0.284 0.000 1.129 140 I CA 1.393 62.453 61.300 -0.400 0.000 1.402 140 I CB -0.369 37.287 38.000 -0.574 0.000 1.069 140 I HN 0.239 nan 8.210 nan 0.000 0.424 141 K N -0.105 120.154 120.400 -0.235 0.000 2.442 141 K HA -0.079 4.241 4.320 0.000 0.000 0.198 141 K C 1.789 178.285 176.600 -0.173 0.000 1.042 141 K CA 0.736 56.910 56.287 -0.188 0.000 0.958 141 K CB -0.121 32.289 32.500 -0.150 0.000 0.766 141 K HN 0.418 nan 8.250 nan 0.000 0.474 142 C N 0.140 119.320 119.300 -0.200 0.000 2.696 142 C HA 0.174 4.635 4.460 0.000 0.000 0.264 142 C C 1.873 176.746 174.990 -0.195 0.000 1.288 142 C CA -0.025 58.876 59.018 -0.196 0.000 1.717 142 C CB -0.497 27.099 27.740 -0.240 0.000 1.893 142 C HN 0.385 nan 8.230 nan 0.000 0.577 143 L N -0.349 120.755 121.223 -0.198 0.000 2.609 143 L HA 0.436 4.776 4.340 0.000 0.000 0.230 143 L C 0.788 177.598 176.870 -0.100 0.000 1.064 143 L CA 0.418 55.172 54.840 -0.144 0.000 0.873 143 L CB -0.206 41.773 42.059 -0.133 0.000 1.139 143 L HN 0.182 nan 8.230 nan 0.000 0.490 144 A N 0.362 123.107 122.820 -0.125 0.000 2.594 144 A HA 0.651 4.971 4.320 0.000 0.000 0.296 144 A C -2.887 174.608 177.584 -0.148 0.000 1.056 144 A CA -0.758 51.219 52.037 -0.099 0.000 0.693 144 A CB 1.049 20.010 19.000 -0.064 0.000 1.278 144 A HN -0.203 nan 8.150 nan 0.000 0.408 145 P HA 0.477 nan 4.420 nan 0.000 0.278 145 P C -0.377 176.688 177.300 -0.392 0.000 1.258 145 P CA 0.059 62.970 63.100 -0.315 0.000 0.811 145 P CB 1.230 32.672 31.700 -0.429 0.000 1.063 146 T N 1.659 115.976 114.554 -0.394 0.000 2.867 146 T HA 0.438 4.788 4.350 0.000 0.000 0.282 146 T C -0.391 174.038 174.700 -0.452 0.000 1.000 146 T CA 0.166 62.103 62.100 -0.271 0.000 1.042 146 T CB 0.133 68.908 68.868 -0.155 0.000 0.973 146 T HN 0.195 nan 8.240 nan 0.000 0.465 147 Y N 0.837 121.106 120.300 -0.052 0.000 2.568 147 Y HA 0.599 5.149 4.550 0.000 0.000 0.327 147 Y C 0.460 176.325 175.900 -0.058 0.000 1.163 147 Y CA -1.299 56.772 58.100 -0.049 0.000 1.219 147 Y CB 0.841 39.277 38.460 -0.041 0.000 1.308 147 Y HN 0.361 nan 8.280 nan 0.000 0.503 148 L N 0.528 121.818 121.223 0.111 0.000 2.421 148 L HA 0.702 5.042 4.340 0.000 0.000 0.263 148 L C 0.626 177.507 176.870 0.019 0.000 1.122 148 L CA 0.031 54.883 54.840 0.020 0.000 0.804 148 L CB 0.781 42.842 42.059 0.003 0.000 1.150 148 L HN 0.907 nan 8.230 nan 0.000 0.457 149 G N 0.696 109.466 108.800 -0.050 0.000 2.827 149 G HA2 0.486 4.446 3.960 0.000 0.000 0.202 149 G HA3 0.486 4.446 3.960 0.000 0.000 0.202 149 G C -1.545 173.293 174.900 -0.104 0.000 1.185 149 G CA -0.335 44.730 45.100 -0.058 0.000 0.920 149 G HN 0.514 nan 8.290 nan 0.000 0.550 150 E N -1.195 118.938 120.200 -0.112 0.000 2.429 150 E HA 0.458 4.809 4.350 0.000 0.000 0.276 150 E C -0.198 176.333 176.600 -0.115 0.000 0.953 150 E CA -0.844 55.496 56.400 -0.101 0.000 0.787 150 E CB 2.389 32.088 29.700 -0.002 0.000 1.307 150 E HN 0.178 nan 8.360 nan 0.000 0.458 151 F N 0.673 120.636 119.950 0.021 0.000 2.293 151 F HA -0.115 4.412 4.527 0.001 0.000 0.297 151 F C 2.502 178.313 175.800 0.018 0.000 1.089 151 F CA 1.256 59.268 58.000 0.020 0.000 1.377 151 F CB 0.066 39.077 39.000 0.019 0.000 1.051 151 F HN 0.384 nan 8.300 nan 0.000 0.511 152 S N 0.111 115.928 115.700 0.196 0.000 2.515 152 S HA -0.001 4.469 4.470 0.000 0.000 0.231 152 S C 0.797 175.441 174.600 0.073 0.000 0.987 152 S CA 0.023 58.292 58.200 0.115 0.000 0.936 152 S CB -1.048 62.204 63.200 0.087 0.000 0.766 152 S HN 0.165 nan 8.310 nan 0.000 0.528 153 L N 3.019 124.277 121.223 0.058 0.000 2.578 153 L HA 0.100 4.441 4.340 0.000 0.000 0.279 153 L C 0.548 177.441 176.870 0.039 0.000 1.227 153 L CA -0.133 54.728 54.840 0.035 0.000 0.900 153 L CB 0.088 42.157 42.059 0.017 0.000 1.144 153 L HN 0.185 nan 8.230 nan 0.000 0.496 154 R N 2.972 123.490 120.500 0.030 0.000 2.389 154 R HA 0.089 4.429 4.340 0.000 0.000 0.295 154 R C 1.236 177.551 176.300 0.024 0.000 1.075 154 R CA 0.116 56.233 56.100 0.028 0.000 1.005 154 R CB 0.411 30.724 30.300 0.021 0.000 0.987 154 R HN 0.810 nan 8.270 nan 0.000 0.452 155 G N 2.343 111.159 108.800 0.027 0.000 2.470 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 155 G C 1.337 176.247 174.900 0.018 0.000 1.121 155 G CA 0.543 45.657 45.100 0.024 0.000 0.766 155 G HN 0.575 nan 8.290 nan 0.000 0.553 156 K N 0.406 120.815 120.400 0.015 0.000 1.973 156 K HA -0.104 4.216 4.320 0.000 0.000 0.210 156 K C 2.424 179.030 176.600 0.010 0.000 1.045 156 K CA 1.631 57.925 56.287 0.012 0.000 0.937 156 K CB -0.152 32.354 32.500 0.010 0.000 0.721 156 K HN 0.188 nan 8.250 nan 0.000 0.438 157 E N 1.217 121.423 120.200 0.009 0.000 2.085 157 E HA -0.178 4.173 4.350 0.000 0.000 0.194 157 E C 2.018 178.622 176.600 0.006 0.000 0.994 157 E CA 1.348 57.752 56.400 0.006 0.000 0.801 157 E CB -0.216 29.487 29.700 0.005 0.000 0.743 157 E HN 0.289 nan 8.360 nan 0.000 0.453 158 L N 0.228 121.457 121.223 0.009 0.000 1.990 158 L HA -0.246 4.094 4.340 0.000 0.000 0.213 158 L C 2.688 179.566 176.870 0.013 0.000 1.072 158 L CA 1.746 56.592 54.840 0.010 0.000 0.755 158 L CB -0.412 41.657 42.059 0.016 0.000 0.889 158 L HN 0.120 nan 8.230 nan 0.000 0.432 159 R N 0.500 121.009 120.500 0.015 0.000 2.081 159 R HA -0.186 4.154 4.340 0.000 0.000 0.235 159 R C 2.044 178.352 176.300 0.012 0.000 1.131 159 R CA 1.563 57.672 56.100 0.015 0.000 0.960 159 R CB -0.104 30.204 30.300 0.014 0.000 0.856 159 R HN 0.415 nan 8.270 nan 0.000 0.436 160 E N -0.230 119.975 120.200 0.009 0.000 2.333 160 E HA -0.134 4.216 4.350 0.000 0.000 0.198 160 E C 0.633 177.236 176.600 0.004 0.000 1.007 160 E CA 0.651 57.055 56.400 0.006 0.000 0.845 160 E CB 0.006 29.708 29.700 0.004 0.000 0.766 160 E HN 0.446 nan 8.360 nan 0.000 0.507 161 N N -0.109 118.593 118.700 0.003 0.000 2.214 161 N HA 0.050 4.791 4.740 0.000 0.000 0.214 161 N C 0.398 175.911 175.510 0.004 0.000 1.132 161 N CA 0.549 53.598 53.050 -0.001 0.000 0.856 161 N CB 1.500 39.981 38.487 -0.010 0.000 1.020 161 N HN 0.143 nan 8.380 nan 0.000 0.509 162 G N 1.768 110.577 108.800 0.015 0.000 2.314 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.292 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.292 162 G C -0.204 174.720 174.900 0.040 0.000 1.059 162 G CA 0.128 45.246 45.100 0.029 0.000 0.982 162 G HN 0.341 nan 8.290 nan 0.000 0.505 163 I N -0.285 120.307 120.570 0.035 0.000 2.533 163 I HA 0.315 4.485 4.170 0.000 0.000 0.290 163 I C -0.176 175.973 176.117 0.054 0.000 1.056 163 I CA -1.012 60.315 61.300 0.044 0.000 1.057 163 I CB 2.063 40.073 38.000 0.016 0.000 1.240 163 I HN 0.160 nan 8.210 nan 0.000 0.423 164 N N 4.687 123.436 118.700 0.083 0.000 2.417 164 N HA 0.567 5.307 4.740 0.000 0.000 0.300 164 N C -0.767 174.784 175.510 0.069 0.000 1.102 164 N CA -0.970 52.127 53.050 0.078 0.000 0.886 164 N CB 1.720 40.276 38.487 0.114 0.000 1.203 164 N HN 0.478 nan 8.380 nan 0.000 0.496 165 R N 1.910 122.441 120.500 0.052 0.000 2.445 165 R HA 0.511 4.851 4.340 0.000 0.000 0.308 165 R C -1.295 175.031 176.300 0.044 0.000 0.961 165 R CA -0.466 55.658 56.100 0.039 0.000 0.862 165 R CB 0.621 30.940 30.300 0.033 0.000 1.144 165 R HN 0.617 nan 8.270 nan 0.000 0.447 166 I N 5.931 126.517 120.570 0.027 0.000 2.537 166 I HA 0.276 4.447 4.170 0.000 0.000 0.276 166 I C 0.804 176.921 176.117 -0.000 0.000 1.063 166 I CA -0.172 61.150 61.300 0.036 0.000 1.144 166 I CB 1.429 39.452 38.000 0.039 0.000 1.252 166 I HN 1.090 nan 8.210 nan 0.000 0.480 167 G N 5.885 114.720 108.800 0.058 0.000 2.565 167 G HA2 -0.377 3.583 3.960 0.000 0.000 0.295 167 G HA3 -0.377 3.583 3.960 0.000 0.000 0.295 167 G C 0.468 175.034 174.900 -0.556 0.000 1.165 167 G CA 0.738 45.864 45.100 0.045 0.000 0.977 167 G HN 0.792 nan 8.290 nan 0.000 0.546 168 N N 1.215 119.301 118.700 -1.022 0.000 2.279 168 N HA 0.353 5.093 4.740 0.000 0.000 0.226 168 N C 0.453 175.746 175.510 -0.362 0.000 1.126 168 N CA 0.133 52.640 53.050 -0.905 0.000 0.846 168 N CB -0.019 37.789 38.487 -1.131 0.000 1.050 168 N HN 0.667 nan 8.380 nan 0.000 0.502 169 L N -0.089 120.998 121.223 -0.226 0.000 2.332 169 L HA 0.602 4.943 4.340 0.000 0.000 0.269 169 L C -0.320 176.531 176.870 -0.032 0.000 1.016 169 L CA -1.114 53.669 54.840 -0.095 0.000 0.809 169 L CB 1.691 43.711 42.059 -0.066 0.000 1.280 169 L HN -0.096 nan 8.230 nan 0.000 0.447 170 L N 1.565 122.809 121.223 0.034 0.000 2.408 170 L HA 0.653 4.993 4.340 0.000 0.000 0.268 170 L C -1.126 175.821 176.870 0.129 0.000 0.986 170 L CA -0.771 54.113 54.840 0.074 0.000 0.820 170 L CB 2.447 44.550 42.059 0.072 0.000 1.303 170 L HN 0.199 nan 8.230 nan 0.000 0.411 171 V N 2.875 122.861 119.914 0.119 0.000 2.482 171 V HA 0.384 4.505 4.120 0.000 0.000 0.295 171 V C -2.414 173.769 176.094 0.147 0.000 1.026 171 V CA -1.689 60.689 62.300 0.130 0.000 0.856 171 V CB 2.052 33.949 31.823 0.124 0.000 1.001 171 V HN 0.544 nan 8.190 nan 0.000 0.424 172 P HA 0.281 nan 4.420 nan 0.000 0.275 172 P C 0.685 178.077 177.300 0.153 0.000 1.227 172 P CA -0.014 63.149 63.100 0.105 0.000 0.781 172 P CB 0.597 32.341 31.700 0.073 0.000 0.906 173 N N 1.415 120.211 118.700 0.161 0.000 2.137 173 N HA -0.232 4.508 4.740 0.000 0.000 0.190 173 N C 1.027 176.660 175.510 0.204 0.000 1.017 173 N CA 1.069 54.250 53.050 0.218 0.000 0.859 173 N CB -0.125 38.440 38.487 0.130 0.000 1.002 173 N HN 0.534 nan 8.380 nan 0.000 0.428 174 E N 0.658 120.930 120.200 0.120 0.000 2.209 174 E HA -0.147 4.203 4.350 0.000 0.000 0.196 174 E C 1.334 177.983 176.600 0.082 0.000 0.993 174 E CA 0.768 57.224 56.400 0.093 0.000 0.819 174 E CB -0.128 29.608 29.700 0.059 0.000 0.745 174 E HN 0.352 nan 8.360 nan 0.000 0.477 175 N N -0.488 118.232 118.700 0.034 0.000 2.104 175 N HA -0.164 4.577 4.740 0.000 0.000 0.190 175 N C 1.206 176.650 175.510 -0.110 0.000 1.024 175 N CA 1.119 54.101 53.050 -0.113 0.000 0.853 175 N CB -0.271 38.036 38.487 -0.300 0.000 1.008 175 N HN 0.275 nan 8.380 nan 0.000 0.424 176 Y N -0.265 120.110 120.300 0.124 0.000 2.373 176 Y HA -0.021 4.530 4.550 0.000 0.000 0.293 176 Y C 2.368 178.410 175.900 0.237 0.000 1.129 176 Y CA 0.207 58.437 58.100 0.216 0.000 1.226 176 Y CB -0.490 38.077 38.460 0.179 0.000 1.000 176 Y HN 0.115 nan 8.280 nan 0.000 0.549 177 C N 0.227 119.695 119.300 0.281 0.000 2.453 177 C HA -0.164 4.296 4.460 0.000 0.000 0.277 177 C C 2.627 177.722 174.990 0.175 0.000 1.262 177 C CA 1.061 60.190 59.018 0.185 0.000 1.718 177 C CB -0.727 27.086 27.740 0.121 0.000 2.031 177 C HN 0.508 nan 8.230 nan 0.000 0.480 178 K N -0.073 120.425 120.400 0.163 0.000 2.057 178 K HA -0.178 4.142 4.320 0.000 0.000 0.207 178 K C 1.860 178.613 176.600 0.255 0.000 1.049 178 K CA 1.508 57.889 56.287 0.157 0.000 0.931 178 K CB -0.496 32.063 32.500 0.098 0.000 0.714 178 K HN 0.460 nan 8.250 nan 0.000 0.440 179 F N 2.750 122.764 119.950 0.106 0.000 2.095 179 F HA -0.236 4.291 4.527 0.001 0.000 0.298 179 F C 2.330 178.290 175.800 0.267 0.000 1.104 179 F CA 1.727 59.832 58.000 0.175 0.000 1.232 179 F CB -0.409 38.674 39.000 0.139 0.000 0.987 179 F HN 0.113 nan 8.300 nan 0.000 0.475 180 E N -0.105 120.181 120.200 0.143 0.000 2.058 180 E HA -0.247 4.103 4.350 0.000 0.000 0.194 180 E C 1.927 178.531 176.600 0.008 0.000 0.997 180 E CA 1.702 58.105 56.400 0.005 0.000 0.801 180 E CB -0.259 29.492 29.700 0.084 0.000 0.746 180 E HN 0.368 nan 8.360 nan 0.000 0.450 181 D N 0.001 120.449 120.400 0.080 0.000 2.116 181 D HA -0.208 4.432 4.640 0.000 0.000 0.193 181 D C 1.437 177.779 176.300 0.070 0.000 0.998 181 D CA 1.247 55.289 54.000 0.071 0.000 0.836 181 D CB -0.639 40.221 40.800 0.099 0.000 0.951 181 D HN 0.417 nan 8.370 nan 0.000 0.449 182 W N 1.075 122.345 121.300 -0.049 0.000 2.379 182 W HA -0.117 4.544 4.660 0.000 0.000 0.307 182 W C 2.131 178.578 176.519 -0.121 0.000 1.200 182 W CA 0.822 58.135 57.345 -0.054 0.000 1.297 182 W CB -0.547 28.916 29.460 0.005 0.000 1.140 182 W HN -0.029 nan 8.180 nan 0.000 0.507 183 L N 0.658 121.751 121.223 -0.215 0.000 2.027 183 L HA -0.200 4.140 4.340 0.000 0.000 0.206 183 L C 2.366 178.976 176.870 -0.433 0.000 1.074 183 L CA 2.008 56.544 54.840 -0.506 0.000 0.745 183 L CB -1.229 40.510 42.059 -0.534 0.000 0.898 183 L HN -0.038 nan 8.230 nan 0.000 0.433 184 M N 0.412 119.860 119.600 -0.253 0.000 2.308 184 M HA -0.220 4.260 4.480 0.000 0.000 0.257 184 M C -0.009 176.193 176.300 -0.163 0.000 1.070 184 M CA 2.731 57.953 55.300 -0.130 0.000 1.080 184 M CB -2.910 29.682 32.600 -0.012 0.000 1.274 184 M HN 0.213 nan 8.290 nan 0.000 0.434 185 P HA -0.132 nan 4.420 nan 0.000 0.218 185 P C 1.839 178.998 177.300 -0.235 0.000 1.148 185 P CA 1.570 64.570 63.100 -0.166 0.000 0.822 185 P CB -0.316 31.288 31.700 -0.161 0.000 0.784 186 I N -0.897 119.448 120.570 -0.376 0.000 2.315 186 I HA -0.192 3.979 4.170 0.000 0.000 0.248 186 I C 2.641 178.531 176.117 -0.378 0.000 1.117 186 I CA 1.036 62.099 61.300 -0.395 0.000 1.404 186 I CB -0.647 37.010 38.000 -0.571 0.000 1.071 186 I HN -0.147 nan 8.210 nan 0.000 0.419 187 L N 0.282 121.226 121.223 -0.466 0.000 2.046 187 L HA -0.230 4.110 4.340 0.000 0.000 0.208 187 L C 2.231 178.864 176.870 -0.393 0.000 1.077 187 L CA 1.240 55.707 54.840 -0.621 0.000 0.747 187 L CB -0.734 40.647 42.059 -1.129 0.000 0.896 187 L HN 0.266 nan 8.230 nan 0.000 0.432 188 D N -0.096 120.218 120.400 -0.143 0.000 2.116 188 D HA -0.224 4.417 4.640 0.000 0.000 0.193 188 D C 2.279 178.561 176.300 -0.030 0.000 0.998 188 D CA 1.353 55.382 54.000 0.048 0.000 0.836 188 D CB -0.159 40.672 40.800 0.052 0.000 0.951 188 D HN 0.465 nan 8.370 nan 0.000 0.449 189 Q N -0.245 119.508 119.800 -0.079 0.000 2.084 189 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 189 Q C 2.450 178.448 176.000 -0.003 0.000 0.978 189 Q CA 0.895 56.677 55.803 -0.035 0.000 0.844 189 Q CB -0.102 28.608 28.738 -0.046 0.000 0.898 189 Q HN 0.356 nan 8.270 nan 0.000 0.426 190 M N -0.002 119.515 119.600 -0.138 0.000 2.108 190 M HA -0.175 4.305 4.480 0.000 0.000 0.261 190 M C 2.289 178.575 176.300 -0.024 0.000 1.066 190 M CA 1.191 56.356 55.300 -0.225 0.000 1.107 190 M CB -0.429 31.636 32.600 -0.891 0.000 1.356 190 M HN 0.094 nan 8.290 nan 0.000 0.406 191 V N 0.228 120.100 119.914 -0.070 0.000 2.307 191 V HA -0.279 3.841 4.120 0.000 0.000 0.245 191 V C 2.441 178.589 176.094 0.091 0.000 1.045 191 V CA 1.769 64.085 62.300 0.027 0.000 1.024 191 V CB -0.536 31.309 31.823 0.038 0.000 0.651 191 V HN 0.432 nan 8.190 nan 0.000 0.449 192 M N 0.680 120.321 119.600 0.069 0.000 2.115 192 M HA -0.248 4.233 4.480 0.000 0.000 0.258 192 M C 2.028 178.388 176.300 0.101 0.000 1.071 192 M CA 2.081 57.422 55.300 0.067 0.000 1.100 192 M CB -0.778 31.849 32.600 0.045 0.000 1.292 192 M HN 0.373 nan 8.290 nan 0.000 0.415 193 E N -0.803 119.487 120.200 0.149 0.000 2.171 193 E HA -0.296 4.054 4.350 0.000 0.000 0.197 193 E C 2.033 178.734 176.600 0.167 0.000 0.997 193 E CA 1.548 58.046 56.400 0.164 0.000 0.810 193 E CB -0.336 29.510 29.700 0.243 0.000 0.738 193 E HN 0.738 nan 8.360 nan 0.000 0.467 194 Q N 0.559 120.528 119.800 0.283 0.000 2.079 194 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 194 Q C 1.544 177.611 176.000 0.111 0.000 0.974 194 Q CA 1.338 57.285 55.803 0.240 0.000 0.840 194 Q CB 0.204 29.172 28.738 0.383 0.000 0.898 194 Q HN 0.178 nan 8.270 nan 0.000 0.430 195 N N -0.285 118.472 118.700 0.095 0.000 2.278 195 N HA -0.079 4.662 4.740 0.000 0.000 0.181 195 N C 1.895 177.427 175.510 0.036 0.000 1.023 195 N CA 1.913 54.996 53.050 0.055 0.000 0.862 195 N CB -0.419 38.095 38.487 0.045 0.000 1.003 195 N HN 0.449 nan 8.380 nan 0.000 0.431 196 T N -1.675 112.902 114.554 0.038 0.000 3.035 196 T HA 0.166 4.516 4.350 0.000 0.000 0.259 196 T C 1.231 175.941 174.700 0.016 0.000 1.078 196 T CA 0.631 62.745 62.100 0.024 0.000 1.132 196 T CB 0.031 68.913 68.868 0.024 0.000 0.900 196 T HN 0.120 nan 8.240 nan 0.000 0.480 197 E N 0.541 120.752 120.200 0.018 0.000 2.538 197 E HA 0.393 4.743 4.350 0.000 0.000 0.207 197 E C 1.147 177.731 176.600 -0.027 0.000 1.002 197 E CA -0.070 56.328 56.400 -0.003 0.000 0.952 197 E CB 0.390 30.089 29.700 -0.001 0.000 1.031 197 E HN 0.583 nan 8.360 nan 0.000 0.476 198 G N 1.617 110.407 108.800 -0.018 0.000 2.203 198 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 198 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 198 G C 0.416 175.261 174.900 -0.092 0.000 1.012 198 G CA 0.294 45.372 45.100 -0.037 0.000 0.749 198 G HN 0.191 nan 8.290 nan 0.000 0.512 199 V N 0.301 120.126 119.914 -0.148 0.000 2.521 199 V HA 0.185 4.305 4.120 0.000 0.000 0.286 199 V C 0.987 176.864 176.094 -0.362 0.000 1.034 199 V CA 0.464 62.539 62.300 -0.375 0.000 1.045 199 V CB 1.145 32.567 31.823 -0.668 0.000 0.974 199 V HN 0.351 nan 8.190 nan 0.000 0.480 200 K N 5.426 125.637 120.400 -0.316 0.000 2.319 200 K HA 0.202 4.522 4.320 0.000 0.000 0.237 200 K C -0.585 175.940 176.600 -0.124 0.000 1.113 200 K CA -0.283 55.920 56.287 -0.140 0.000 1.072 200 K CB 0.331 32.790 32.500 -0.068 0.000 1.734 200 K HN 0.605 nan 8.250 nan 0.000 0.429 201 W N 1.850 123.155 121.300 0.009 0.000 2.274 201 W HA -0.082 4.578 4.660 0.000 0.000 0.345 201 W C 1.284 177.815 176.519 0.019 0.000 1.265 201 W CA 0.478 57.828 57.345 0.009 0.000 1.293 201 W CB 0.300 29.757 29.460 -0.004 0.000 1.175 201 W HN 0.406 nan 8.180 nan 0.000 0.577 202 T N -1.095 113.641 114.554 0.304 0.000 2.787 202 T HA 0.375 4.726 4.350 0.000 0.000 0.297 202 T C -2.436 172.381 174.700 0.196 0.000 1.221 202 T CA -1.859 60.361 62.100 0.200 0.000 1.006 202 T CB 1.974 70.939 68.868 0.162 0.000 1.328 202 T HN -0.023 nan 8.240 nan 0.000 0.509 203 P HA -0.142 nan 4.420 nan 0.000 0.213 203 P C 2.054 179.400 177.300 0.076 0.000 1.170 203 P CA 2.284 65.444 63.100 0.100 0.000 0.898 203 P CB -0.182 31.572 31.700 0.089 0.000 0.787 204 S N 0.051 115.786 115.700 0.058 0.000 2.380 204 S HA -0.254 4.216 4.470 0.000 0.000 0.229 204 S C 1.831 176.434 174.600 0.006 0.000 1.043 204 S CA 1.541 59.692 58.200 -0.082 0.000 1.038 204 S CB -1.272 61.763 63.200 -0.275 0.000 0.872 204 S HN 0.172 nan 8.310 nan 0.000 0.456 205 K N 0.655 121.113 120.400 0.097 0.000 2.057 205 K HA 0.030 4.350 4.320 0.000 0.000 0.207 205 K C 2.365 179.154 176.600 0.315 0.000 1.049 205 K CA 1.537 57.918 56.287 0.157 0.000 0.931 205 K CB -0.321 32.254 32.500 0.124 0.000 0.714 205 K HN 0.480 nan 8.250 nan 0.000 0.440 206 M N 0.952 120.749 119.600 0.329 0.000 2.175 206 M HA -0.111 4.370 4.480 0.000 0.000 0.264 206 M C 1.865 178.227 176.300 0.104 0.000 1.063 206 M CA 1.478 56.908 55.300 0.215 0.000 1.119 206 M CB 0.032 32.666 32.600 0.056 0.000 1.377 206 M HN 0.062 nan 8.290 nan 0.000 0.415 207 I N 0.414 121.018 120.570 0.056 0.000 2.286 207 I HA -0.228 3.942 4.170 0.000 0.000 0.248 207 I C 2.630 178.785 176.117 0.062 0.000 1.115 207 I CA 1.128 62.424 61.300 -0.007 0.000 1.392 207 I CB -0.694 37.248 38.000 -0.096 0.000 1.065 207 I HN 0.383 nan 8.210 nan 0.000 0.418 208 A N 0.900 123.766 122.820 0.078 0.000 1.898 208 A HA -0.240 4.080 4.320 0.000 0.000 0.216 208 A C 2.343 179.995 177.584 0.113 0.000 1.181 208 A CA 1.780 53.864 52.037 0.079 0.000 0.620 208 A CB -0.485 18.549 19.000 0.057 0.000 0.819 208 A HN 0.276 nan 8.150 nan 0.000 0.442 209 R N 0.368 120.965 120.500 0.161 0.000 2.070 209 R HA -0.033 4.307 4.340 0.000 0.000 0.233 209 R C 1.863 178.251 176.300 0.148 0.000 1.137 209 R CA 1.924 58.128 56.100 0.173 0.000 0.945 209 R CB -1.134 29.321 30.300 0.257 0.000 0.845 209 R HN 0.493 nan 8.270 nan 0.000 0.430 210 L N -0.481 120.834 121.223 0.153 0.000 2.131 210 L HA -0.036 4.304 4.340 0.000 0.000 0.210 210 L C 2.376 179.452 176.870 0.343 0.000 1.092 210 L CA 1.436 56.437 54.840 0.268 0.000 0.759 210 L CB -0.859 41.361 42.059 0.268 0.000 0.903 210 L HN 0.492 nan 8.230 nan 0.000 0.435 211 G N -0.068 108.883 108.800 0.253 0.000 2.414 211 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 211 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 211 G C 1.638 176.700 174.900 0.270 0.000 1.188 211 G CA 0.663 45.924 45.100 0.269 0.000 0.783 211 G HN 0.250 nan 8.290 nan 0.000 0.537 212 K N 0.156 120.668 120.400 0.188 0.000 2.044 212 K HA -0.177 4.143 4.320 0.000 0.000 0.210 212 K C 2.368 179.096 176.600 0.213 0.000 1.049 212 K CA 1.630 58.021 56.287 0.172 0.000 0.927 212 K CB -0.119 32.442 32.500 0.101 0.000 0.713 212 K HN 0.154 nan 8.250 nan 0.000 0.443 213 E N 0.740 121.078 120.200 0.231 0.000 2.077 213 E HA -0.193 4.158 4.350 0.000 0.000 0.193 213 E C 1.997 178.877 176.600 0.466 0.000 0.989 213 E CA 0.919 57.486 56.400 0.279 0.000 0.800 213 E CB -0.278 29.546 29.700 0.207 0.000 0.746 213 E HN 0.349 nan 8.360 nan 0.000 0.452 214 I N 1.872 122.741 120.570 0.498 0.000 2.361 214 I HA -0.229 3.942 4.170 0.000 0.000 0.251 214 I C 0.286 176.416 176.117 0.021 0.000 1.133 214 I CA 0.763 62.185 61.300 0.204 0.000 1.413 214 I CB -0.487 37.486 38.000 -0.044 0.000 1.073 214 I HN 0.094 nan 8.210 nan 0.000 0.424 215 N N 2.124 120.829 118.700 0.007 0.000 2.689 215 N HA -0.281 4.459 4.740 0.000 0.000 0.263 215 N C -0.743 174.406 175.510 -0.601 0.000 0.987 215 N CA 0.716 53.592 53.050 -0.291 0.000 0.782 215 N CB -1.197 37.233 38.487 -0.095 0.000 0.903 215 N HN 0.580 nan 8.380 nan 0.000 0.547 216 N N 0.112 118.323 118.700 -0.816 0.000 2.371 216 N HA 0.341 5.082 4.740 0.000 0.000 0.291 216 N C -2.236 172.849 175.510 -0.709 0.000 1.053 216 N CA -1.763 50.925 53.050 -0.604 0.000 0.870 216 N CB 1.829 40.136 38.487 -0.300 0.000 1.503 216 N HN -0.044 nan 8.380 nan 0.000 0.485 217 P HA -0.074 nan 4.420 nan 0.000 0.225 217 P C 0.220 177.681 177.300 0.269 0.000 1.148 217 P CA 1.167 64.216 63.100 -0.084 0.000 0.779 217 P CB 0.537 32.290 31.700 0.087 0.000 0.780 218 E N -0.238 120.005 120.200 0.071 0.000 2.481 218 E HA 0.032 4.382 4.350 0.000 0.000 0.195 218 E C 0.715 177.365 176.600 0.083 0.000 1.047 218 E CA -0.045 56.408 56.400 0.089 0.000 0.867 218 E CB 0.065 29.764 29.700 -0.002 0.000 0.858 218 E HN 0.114 nan 8.360 nan 0.000 0.513 219 S N 0.427 116.180 115.700 0.088 0.000 2.489 219 S HA 0.107 4.577 4.470 0.000 0.000 0.277 219 S C 1.318 175.993 174.600 0.125 0.000 1.230 219 S CA -0.607 57.641 58.200 0.080 0.000 1.053 219 S CB 1.360 64.605 63.200 0.075 0.000 0.955 219 S HN -0.067 nan 8.310 nan 0.000 0.488 220 V N 5.952 125.817 119.914 -0.082 0.000 2.255 220 V HA -0.179 3.942 4.120 0.000 0.000 0.247 220 V C 1.564 177.457 176.094 -0.335 0.000 1.051 220 V CA 1.973 64.100 62.300 -0.288 0.000 1.018 220 V CB -1.063 30.339 31.823 -0.703 0.000 0.641 220 V HN 0.981 nan 8.190 nan 0.000 0.445 221 Y N -1.374 118.989 120.300 0.106 0.000 2.509 221 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 221 Y C 2.225 178.146 175.900 0.034 0.000 1.133 221 Y CA 0.926 59.069 58.100 0.071 0.000 1.283 221 Y CB -0.877 37.630 38.460 0.078 0.000 1.001 221 Y HN 0.399 nan 8.280 nan 0.000 0.555 222 Y N -1.289 119.017 120.300 0.010 0.000 2.184 222 Y HA -0.212 4.338 4.550 0.001 0.000 0.290 222 Y C 1.701 177.466 175.900 -0.225 0.000 1.129 222 Y CA 0.989 59.007 58.100 -0.137 0.000 1.144 222 Y CB -0.900 37.394 38.460 -0.276 0.000 0.995 222 Y HN 0.093 nan 8.280 nan 0.000 0.513 223 W N 0.432 121.490 121.300 -0.404 0.000 2.363 223 W HA -0.106 4.554 4.660 0.001 0.000 0.296 223 W C 2.752 179.058 176.519 -0.356 0.000 1.212 223 W CA 1.871 58.937 57.345 -0.466 0.000 1.260 223 W CB -0.672 28.626 29.460 -0.271 0.000 1.131 223 W HN 0.194 nan 8.180 nan 0.000 0.530 224 A N 1.009 123.815 122.820 -0.023 0.000 1.873 224 A HA -0.364 3.956 4.320 0.000 0.000 0.218 224 A C 1.869 179.401 177.584 -0.087 0.000 1.193 224 A CA 2.549 54.571 52.037 -0.026 0.000 0.629 224 A CB -1.171 17.858 19.000 0.049 0.000 0.826 224 A HN 0.470 nan 8.150 nan 0.000 0.447 225 Q N -0.126 119.598 119.800 -0.127 0.000 2.119 225 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 225 Q C 1.841 177.627 176.000 -0.357 0.000 0.972 225 Q CA 2.029 57.723 55.803 -0.183 0.000 0.847 225 Q CB -0.446 28.227 28.738 -0.109 0.000 0.903 225 Q HN 0.659 nan 8.270 nan 0.000 0.433 226 K N 0.284 120.440 120.400 -0.407 0.000 2.097 226 K HA -0.065 4.255 4.320 0.000 0.000 0.206 226 K C 0.704 177.109 176.600 -0.325 0.000 1.049 226 K CA 1.386 57.425 56.287 -0.413 0.000 0.933 226 K CB 0.054 32.248 32.500 -0.510 0.000 0.717 226 K HN 0.265 nan 8.250 nan 0.000 0.442 227 N N 0.607 119.198 118.700 -0.182 0.000 2.314 227 N HA -0.025 4.715 4.740 0.000 0.000 0.200 227 N C -0.885 174.635 175.510 0.017 0.000 1.135 227 N CA 0.269 53.291 53.050 -0.046 0.000 0.835 227 N CB 0.209 38.701 38.487 0.008 0.000 0.989 227 N HN 0.220 nan 8.380 nan 0.000 0.478 228 H N -0.249 118.810 119.070 -0.019 0.000 2.692 228 H HA -0.155 4.401 4.556 0.000 0.000 0.316 228 H C -0.311 175.008 175.328 -0.015 0.000 1.176 228 H CA 0.578 56.617 56.048 -0.015 0.000 1.142 228 H CB -1.827 27.932 29.762 -0.006 0.000 1.475 228 H HN 0.312 nan 8.280 nan 0.000 0.423 229 I N 3.037 123.626 120.570 0.033 0.000 2.330 229 I HA 0.174 4.345 4.170 0.000 0.000 0.286 229 I C -1.744 174.368 176.117 -0.009 0.000 1.025 229 I CA -1.602 59.707 61.300 0.014 0.000 1.197 229 I CB 1.692 39.688 38.000 -0.008 0.000 1.358 229 I HN -0.104 nan 8.210 nan 0.000 0.467 230 P HA 0.084 nan 4.420 nan 0.000 0.268 230 P C -0.707 176.426 177.300 -0.278 0.000 1.205 230 P CA -0.022 62.962 63.100 -0.193 0.000 0.771 230 P CB 1.408 32.979 31.700 -0.215 0.000 0.858 231 V N 4.059 123.748 119.914 -0.375 0.000 2.448 231 V HA 0.380 4.500 4.120 0.000 0.000 0.295 231 V C -0.195 175.648 176.094 -0.419 0.000 1.025 231 V CA -0.373 61.795 62.300 -0.220 0.000 0.859 231 V CB 0.888 32.729 31.823 0.031 0.000 0.988 231 V HN 0.335 nan 8.190 nan 0.000 0.431 232 F N 2.204 122.212 119.950 0.096 0.000 2.469 232 F HA 0.695 5.222 4.527 0.001 0.000 0.332 232 F C 0.558 176.359 175.800 0.002 0.000 1.103 232 F CA -0.516 57.535 58.000 0.085 0.000 0.979 232 F CB 2.190 41.300 39.000 0.184 0.000 1.137 232 F HN 0.398 nan 8.300 nan 0.000 0.463 233 S N 4.348 120.136 115.700 0.147 0.000 2.385 233 S HA 0.331 4.802 4.470 0.000 0.000 0.191 233 S C -2.136 172.453 174.600 -0.019 0.000 1.196 233 S CA -1.030 57.171 58.200 0.002 0.000 1.178 233 S CB 0.648 63.829 63.200 -0.031 0.000 1.258 233 S HN 0.265 nan 8.310 nan 0.000 0.430 234 P HA -0.021 nan 4.420 nan 0.000 0.215 234 P C 0.355 177.619 177.300 -0.059 0.000 1.157 234 P CA 0.982 64.023 63.100 -0.099 0.000 0.874 234 P CB 0.220 31.776 31.700 -0.240 0.000 0.790 235 A N -0.952 121.822 122.820 -0.076 0.000 3.245 235 A HA 0.223 4.544 4.320 0.000 0.000 0.282 235 A C 1.054 178.615 177.584 -0.039 0.000 1.417 235 A CA -0.317 51.688 52.037 -0.053 0.000 1.149 235 A CB -1.128 17.834 19.000 -0.063 0.000 1.155 235 A HN 0.040 nan 8.150 nan 0.000 0.602 236 L N 1.337 122.545 121.223 -0.024 0.000 2.362 236 L HA -0.055 4.286 4.340 0.000 0.000 0.219 236 L C 2.349 179.214 176.870 -0.007 0.000 1.134 236 L CA 2.679 57.509 54.840 -0.016 0.000 0.807 236 L CB -0.494 41.561 42.059 -0.007 0.000 0.927 236 L HN 0.623 nan 8.230 nan 0.000 0.447 237 T N -4.547 109.999 114.554 -0.013 0.000 3.160 237 T HA -0.030 4.321 4.350 0.000 0.000 0.257 237 T C 0.836 175.518 174.700 -0.029 0.000 1.147 237 T CA 0.357 62.447 62.100 -0.015 0.000 1.064 237 T CB -0.548 68.309 68.868 -0.019 0.000 0.949 237 T HN 0.242 nan 8.240 nan 0.000 0.526 238 D N 1.317 121.700 120.400 -0.028 0.000 2.943 238 D HA 0.524 5.164 4.640 0.000 0.000 0.249 238 D C 0.371 176.659 176.300 -0.020 0.000 1.231 238 D CA 0.131 54.109 54.000 -0.035 0.000 0.979 238 D CB -0.460 40.317 40.800 -0.039 0.000 1.053 238 D HN 0.609 nan 8.370 nan 0.000 0.504 239 G N -0.785 108.008 108.800 -0.011 0.000 2.321 239 G HA2 0.085 4.046 3.960 0.000 0.000 0.298 239 G HA3 0.085 4.046 3.960 0.000 0.000 0.298 239 G C 0.546 175.478 174.900 0.053 0.000 1.385 239 G CA -0.127 44.980 45.100 0.013 0.000 0.856 239 G HN -0.082 nan 8.290 nan 0.000 0.584 240 S N -0.973 114.778 115.700 0.083 0.000 2.409 240 S HA -0.249 4.221 4.470 0.000 0.000 0.237 240 S C 2.481 177.285 174.600 0.341 0.000 1.060 240 S CA 2.716 61.033 58.200 0.195 0.000 1.052 240 S CB -0.364 63.020 63.200 0.306 0.000 0.871 240 S HN 1.348 nan 8.310 nan 0.000 0.465 241 L N 1.525 122.951 121.223 0.338 0.000 2.083 241 L HA 0.118 4.459 4.340 0.000 0.000 0.209 241 L C 2.289 179.251 176.870 0.154 0.000 1.083 241 L CA 2.315 57.354 54.840 0.332 0.000 0.752 241 L CB -1.403 40.810 42.059 0.256 0.000 0.899 241 L HN 0.339 nan 8.230 nan 0.000 0.433 242 G N -1.188 107.668 108.800 0.092 0.000 2.408 242 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 242 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 242 G C 1.234 176.147 174.900 0.021 0.000 1.150 242 G CA 0.735 45.853 45.100 0.031 0.000 0.776 242 G HN 0.414 nan 8.290 nan 0.000 0.542 243 D N 0.741 121.153 120.400 0.021 0.000 2.087 243 D HA -0.122 4.518 4.640 0.000 0.000 0.192 243 D C 2.673 179.006 176.300 0.055 0.000 0.993 243 D CA 0.945 54.916 54.000 -0.048 0.000 0.828 243 D CB -0.265 40.614 40.800 0.131 0.000 0.968 243 D HN 0.122 nan 8.370 nan 0.000 0.448 244 M N 0.238 119.980 119.600 0.237 0.000 2.080 244 M HA -0.113 4.367 4.480 0.000 0.000 0.260 244 M C 2.558 178.956 176.300 0.163 0.000 1.068 244 M CA 1.019 56.474 55.300 0.258 0.000 1.109 244 M CB -1.015 31.639 32.600 0.090 0.000 1.342 244 M HN 0.082 nan 8.290 nan 0.000 0.405 245 I N -0.724 119.890 120.570 0.074 0.000 2.286 245 I HA -0.303 3.867 4.170 0.000 0.000 0.248 245 I C 2.431 178.594 176.117 0.077 0.000 1.115 245 I CA 1.093 62.410 61.300 0.028 0.000 1.392 245 I CB -0.514 37.482 38.000 -0.008 0.000 1.065 245 I HN 0.086 nan 8.210 nan 0.000 0.418 246 F N 1.842 121.724 119.950 -0.112 0.000 2.031 246 F HA -0.258 4.269 4.527 0.001 0.000 0.295 246 F C 2.173 177.952 175.800 -0.034 0.000 1.133 246 F CA 1.601 59.497 58.000 -0.173 0.000 1.188 246 F CB -0.635 38.143 39.000 -0.371 0.000 0.974 246 F HN -0.130 nan 8.300 nan 0.000 0.473 247 F N 0.479 120.523 119.950 0.158 0.000 2.025 247 F HA -0.274 4.253 4.527 0.001 0.000 0.297 247 F C 2.907 178.728 175.800 0.036 0.000 1.132 247 F CA 2.104 60.150 58.000 0.076 0.000 1.191 247 F CB -1.813 37.272 39.000 0.141 0.000 0.963 247 F HN 0.210 nan 8.300 nan 0.000 0.481 248 H N 0.673 119.839 119.070 0.161 0.000 2.466 248 H HA -0.178 4.378 4.556 0.001 0.000 0.297 248 H C 2.158 177.443 175.328 -0.072 0.000 1.113 248 H CA 1.766 57.829 56.048 0.026 0.000 1.273 248 H CB -0.287 29.462 29.762 -0.022 0.000 1.371 248 H HN 0.351 nan 8.280 nan 0.000 0.528 249 S N -0.747 114.901 115.700 -0.087 0.000 2.547 249 S HA -0.106 4.364 4.470 0.000 0.000 0.235 249 S C 1.494 175.799 174.600 -0.492 0.000 0.980 249 S CA 0.527 58.554 58.200 -0.287 0.000 0.941 249 S CB -0.548 62.420 63.200 -0.386 0.000 0.763 249 S HN 0.414 nan 8.310 nan 0.000 0.532 250 Y N 1.375 121.553 120.300 -0.204 0.000 2.509 250 Y HA 0.405 4.955 4.550 0.000 0.000 0.270 250 Y C 2.237 178.040 175.900 -0.161 0.000 1.103 250 Y CA 0.045 58.038 58.100 -0.179 0.000 1.278 250 Y CB 0.227 38.578 38.460 -0.181 0.000 1.087 250 Y HN 0.257 nan 8.280 nan 0.000 0.542 251 K N -0.514 119.830 120.400 -0.093 0.000 2.334 251 K HA 0.070 4.390 4.320 0.000 0.000 0.195 251 K C 0.187 176.652 176.600 -0.224 0.000 1.045 251 K CA 0.570 56.771 56.287 -0.143 0.000 1.004 251 K CB 0.358 32.752 32.500 -0.177 0.000 0.837 251 K HN -0.044 nan 8.250 nan 0.000 0.510 252 N N 0.971 119.467 118.700 -0.340 0.000 2.839 252 N HA 0.136 4.877 4.740 0.000 0.000 0.230 252 N C -3.039 172.345 175.510 -0.210 0.000 1.388 252 N CA -1.594 51.284 53.050 -0.286 0.000 0.747 252 N CB 1.044 39.296 38.487 -0.392 0.000 1.411 252 N HN -0.149 nan 8.380 nan 0.000 0.556 253 P HA 0.337 nan 4.420 nan 0.000 0.272 253 P C 0.746 178.001 177.300 -0.075 0.000 1.240 253 P CA 0.734 63.748 63.100 -0.144 0.000 0.791 253 P CB 1.161 32.772 31.700 -0.148 0.000 0.978 254 G N -0.698 108.061 108.800 -0.068 0.000 2.541 254 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 254 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 254 G C -0.156 174.740 174.900 -0.006 0.000 1.026 254 G CA -0.108 44.977 45.100 -0.026 0.000 0.687 254 G HN 0.627 nan 8.290 nan 0.000 0.492 255 L N 2.192 123.406 121.223 -0.014 0.000 2.615 255 L HA 0.475 4.815 4.340 0.000 0.000 0.284 255 L C 0.162 177.033 176.870 0.001 0.000 1.237 255 L CA 0.548 55.374 54.840 -0.023 0.000 0.905 255 L CB 0.931 42.938 42.059 -0.087 0.000 1.149 255 L HN 0.319 nan 8.230 nan 0.000 0.499 256 V N 6.752 126.697 119.914 0.051 0.000 2.638 256 V HA 0.409 4.529 4.120 0.000 0.000 0.306 256 V C -0.327 175.834 176.094 0.111 0.000 1.052 256 V CA -0.643 61.698 62.300 0.068 0.000 0.885 256 V CB 1.834 33.704 31.823 0.078 0.000 0.999 256 V HN 0.554 nan 8.190 nan 0.000 0.424 257 L N 3.830 125.102 121.223 0.081 0.000 2.318 257 L HA 0.503 4.843 4.340 0.000 0.000 0.277 257 L C -0.655 176.268 176.870 0.089 0.000 1.008 257 L CA -0.422 54.481 54.840 0.105 0.000 0.846 257 L CB 1.666 43.765 42.059 0.065 0.000 1.220 257 L HN 0.647 nan 8.230 nan 0.000 0.423 258 D N 3.417 123.880 120.400 0.105 0.000 2.264 258 D HA 0.231 4.872 4.640 0.000 0.000 0.250 258 D C 0.835 177.188 176.300 0.088 0.000 1.113 258 D CA -0.315 53.734 54.000 0.082 0.000 0.871 258 D CB 1.311 42.156 40.800 0.075 0.000 1.167 258 D HN 0.529 nan 8.370 nan 0.000 0.447 259 I N 0.907 121.519 120.570 0.071 0.000 3.956 259 I HA 0.112 4.283 4.170 0.000 0.000 0.333 259 I C 0.707 176.869 176.117 0.076 0.000 1.302 259 I CA -0.336 61.010 61.300 0.078 0.000 1.122 259 I CB 0.358 38.388 38.000 0.050 0.000 1.013 259 I HN 0.171 nan 8.210 nan 0.000 0.405 260 V N 1.460 121.412 119.914 0.063 0.000 2.302 260 V HA -0.157 3.964 4.120 0.000 0.000 0.243 260 V C 2.654 178.783 176.094 0.059 0.000 1.036 260 V CA 2.095 64.426 62.300 0.051 0.000 1.020 260 V CB -0.583 31.263 31.823 0.039 0.000 0.657 260 V HN 0.423 nan 8.190 nan 0.000 0.453 261 E N 1.177 121.420 120.200 0.071 0.000 2.070 261 E HA -0.273 4.077 4.350 0.000 0.000 0.197 261 E C 1.736 178.406 176.600 0.117 0.000 1.004 261 E CA 2.019 58.468 56.400 0.082 0.000 0.805 261 E CB -0.534 29.215 29.700 0.081 0.000 0.744 261 E HN 0.579 nan 8.360 nan 0.000 0.451 262 D N -0.698 119.800 120.400 0.162 0.000 2.182 262 D HA -0.145 4.496 4.640 0.000 0.000 0.201 262 D C 1.788 178.121 176.300 0.054 0.000 0.986 262 D CA 0.922 55.077 54.000 0.259 0.000 0.847 262 D CB -0.249 40.759 40.800 0.346 0.000 0.942 262 D HN 0.228 nan 8.370 nan 0.000 0.467 263 L N 0.727 121.967 121.223 0.029 0.000 2.027 263 L HA -0.078 4.262 4.340 0.000 0.000 0.206 263 L C 2.005 178.815 176.870 -0.099 0.000 1.074 263 L CA 1.651 56.457 54.840 -0.057 0.000 0.745 263 L CB -0.263 41.794 42.059 -0.003 0.000 0.898 263 L HN -0.134 nan 8.230 nan 0.000 0.433 264 R N -0.735 119.752 120.500 -0.022 0.000 2.081 264 R HA -0.142 4.198 4.340 0.000 0.000 0.235 264 R C 2.301 178.608 176.300 0.012 0.000 1.131 264 R CA 1.786 57.884 56.100 -0.002 0.000 0.960 264 R CB -0.649 29.672 30.300 0.036 0.000 0.856 264 R HN 0.374 nan 8.270 nan 0.000 0.436 265 L N 0.461 121.716 121.223 0.054 0.000 1.970 265 L HA -0.227 4.114 4.340 0.000 0.000 0.212 265 L C 2.574 179.466 176.870 0.037 0.000 1.071 265 L CA 1.452 56.379 54.840 0.146 0.000 0.751 265 L CB -0.417 41.856 42.059 0.357 0.000 0.889 265 L HN 0.249 nan 8.230 nan 0.000 0.432 266 I N -0.212 120.112 120.570 -0.410 0.000 2.394 266 I HA -0.268 3.903 4.170 0.000 0.000 0.251 266 I C 2.079 178.061 176.117 -0.226 0.000 1.136 266 I CA 1.177 62.112 61.300 -0.608 0.000 1.425 266 I CB -0.107 37.128 38.000 -1.274 0.000 1.079 266 I HN 0.356 nan 8.210 nan 0.000 0.425 267 N N 0.445 119.019 118.700 -0.210 0.000 2.270 267 N HA -0.135 4.606 4.740 0.000 0.000 0.181 267 N C 1.861 177.316 175.510 -0.092 0.000 1.016 267 N CA 1.915 54.867 53.050 -0.162 0.000 0.870 267 N CB -0.589 37.803 38.487 -0.159 0.000 0.979 267 N HN 0.515 nan 8.380 nan 0.000 0.431 268 T N -1.379 113.167 114.554 -0.014 0.000 2.951 268 T HA -0.028 4.323 4.350 0.000 0.000 0.268 268 T C 1.669 176.464 174.700 0.157 0.000 1.073 268 T CA 0.704 62.834 62.100 0.051 0.000 1.134 268 T CB -0.026 68.993 68.868 0.252 0.000 0.884 268 T HN -0.032 nan 8.240 nan 0.000 0.479 269 Q N 1.120 121.033 119.800 0.188 0.000 2.124 269 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 269 Q C 2.617 178.810 176.000 0.321 0.000 0.977 269 Q CA 1.858 57.821 55.803 0.267 0.000 0.850 269 Q CB -0.654 28.284 28.738 0.335 0.000 0.901 269 Q HN 0.766 nan 8.270 nan 0.000 0.429 270 A N 0.005 122.987 122.820 0.271 0.000 1.943 270 A HA 0.012 4.332 4.320 0.000 0.000 0.213 270 A C 2.117 179.722 177.584 0.035 0.000 1.181 270 A CA 0.302 52.469 52.037 0.216 0.000 0.653 270 A CB -0.310 18.662 19.000 -0.047 0.000 0.833 270 A HN 0.253 nan 8.150 nan 0.000 0.451 271 I N -1.326 119.170 120.570 -0.123 0.000 2.179 271 I HA -0.205 3.965 4.170 0.000 0.000 0.242 271 I C 1.049 176.978 176.117 -0.313 0.000 1.088 271 I CA 1.231 62.337 61.300 -0.323 0.000 1.357 271 I CB -0.328 37.298 38.000 -0.624 0.000 1.051 271 I HN 0.262 nan 8.210 nan 0.000 0.409 272 F N 1.559 121.546 119.950 0.061 0.000 2.696 272 F HA 0.344 4.872 4.527 0.001 0.000 0.296 272 F C 0.886 176.724 175.800 0.063 0.000 1.181 272 F CA -0.477 57.555 58.000 0.053 0.000 1.411 272 F CB -0.837 38.190 39.000 0.045 0.000 1.014 272 F HN -0.119 nan 8.300 nan 0.000 0.512 273 A N 0.321 123.250 122.820 0.182 0.000 2.312 273 A HA 0.358 4.678 4.320 0.000 0.000 0.326 273 A C 1.519 179.181 177.584 0.130 0.000 1.172 273 A CA -0.655 51.479 52.037 0.162 0.000 0.821 273 A CB 0.911 20.020 19.000 0.181 0.000 1.166 273 A HN 0.334 nan 8.150 nan 0.000 0.493 274 K N 0.703 121.172 120.400 0.116 0.000 2.002 274 K HA -0.091 4.230 4.320 0.000 0.000 0.209 274 K C 0.251 176.913 176.600 0.103 0.000 1.048 274 K CA 1.682 58.027 56.287 0.098 0.000 0.930 274 K CB -0.158 32.393 32.500 0.085 0.000 0.714 274 K HN 0.702 nan 8.250 nan 0.000 0.438 275 C N -0.027 119.350 119.300 0.127 0.000 3.080 275 C HA 0.583 5.043 4.460 0.000 0.000 0.307 275 C C -1.056 174.052 174.990 0.196 0.000 1.311 275 C CA -0.544 58.569 59.018 0.159 0.000 1.533 275 C CB 1.901 29.759 27.740 0.198 0.000 1.970 275 C HN 0.661 nan 8.230 nan 0.000 0.467 276 T N -0.017 114.680 114.554 0.238 0.000 2.933 276 T HA 0.776 5.127 4.350 0.000 0.000 0.305 276 T C -0.641 174.264 174.700 0.341 0.000 1.092 276 T CA -0.334 61.949 62.100 0.304 0.000 1.008 276 T CB 1.644 70.722 68.868 0.349 0.000 1.102 276 T HN 1.244 nan 8.240 nan 0.000 0.469 277 G N 2.040 111.053 108.800 0.356 0.000 2.542 277 G HA2 0.636 4.596 3.960 0.000 0.000 0.311 277 G HA3 0.636 4.596 3.960 0.000 0.000 0.311 277 G C -0.939 174.143 174.900 0.302 0.000 1.298 277 G CA -1.097 44.201 45.100 0.330 0.000 0.973 277 G HN 0.810 nan 8.290 nan 0.000 0.487 278 M N 2.125 121.841 119.600 0.193 0.000 2.243 278 M HA 0.470 4.950 4.480 0.000 0.000 0.324 278 M C -0.878 175.438 176.300 0.028 0.000 1.031 278 M CA -0.382 54.978 55.300 0.099 0.000 0.949 278 M CB 2.324 34.882 32.600 -0.070 0.000 1.615 278 M HN 0.231 nan 8.290 nan 0.000 0.430 279 I N 5.215 125.826 120.570 0.069 0.000 2.437 279 I HA 0.442 4.612 4.170 0.000 0.000 0.279 279 I C -0.929 175.185 176.117 -0.005 0.000 1.028 279 I CA -0.331 61.008 61.300 0.066 0.000 1.142 279 I CB 1.094 39.222 38.000 0.214 0.000 1.266 279 I HN 0.648 nan 8.210 nan 0.000 0.461 280 I N 7.117 127.606 120.570 -0.134 0.000 2.382 280 I HA 0.348 4.518 4.170 0.000 0.000 0.285 280 I C -0.427 175.665 176.117 -0.040 0.000 1.007 280 I CA -0.467 60.763 61.300 -0.116 0.000 1.142 280 I CB 1.324 39.181 38.000 -0.238 0.000 1.289 280 I HN 0.329 nan 8.210 nan 0.000 0.453 281 L N 6.922 128.124 121.223 -0.035 0.000 2.255 281 L HA 0.768 5.108 4.340 0.000 0.000 0.289 281 L C 0.795 177.675 176.870 0.016 0.000 1.046 281 L CA -0.316 54.502 54.840 -0.038 0.000 0.816 281 L CB 0.541 42.494 42.059 -0.176 0.000 1.197 281 L HN 0.905 nan 8.230 nan 0.000 0.427 282 G N 2.366 111.189 108.800 0.039 0.000 2.631 282 G HA2 0.113 4.073 3.960 0.000 0.000 0.504 282 G HA3 0.113 4.073 3.960 0.000 0.000 0.504 282 G C -0.325 174.608 174.900 0.055 0.000 1.306 282 G CA -0.434 44.692 45.100 0.043 0.000 0.897 282 G HN 0.937 nan 8.290 nan 0.000 0.520 283 G N -2.199 106.626 108.800 0.041 0.000 3.252 283 G HA2 0.998 4.958 3.960 0.000 0.000 0.181 283 G HA3 0.998 4.958 3.960 0.000 0.000 0.181 283 G C 1.215 176.130 174.900 0.025 0.000 1.187 283 G CA 1.193 46.319 45.100 0.043 0.000 0.886 283 G HN 2.734 nan 8.290 nan 0.000 0.615 284 G N -1.659 107.150 108.800 0.014 0.000 2.539 284 G HA2 -0.121 3.839 3.960 0.000 0.000 0.256 284 G HA3 -0.121 3.839 3.960 0.000 0.000 0.256 284 G C 1.158 176.061 174.900 0.006 0.000 1.233 284 G CA 0.956 46.054 45.100 -0.004 0.000 0.936 284 G HN 1.420 nan 8.290 nan 0.000 0.571 285 V N 0.466 120.367 119.914 -0.022 0.000 2.287 285 V HA -0.225 3.896 4.120 0.000 0.000 0.248 285 V C 3.150 179.262 176.094 0.030 0.000 1.053 285 V CA 2.654 64.940 62.300 -0.023 0.000 1.027 285 V CB -1.127 30.641 31.823 -0.093 0.000 0.646 285 V HN 0.811 nan 8.190 nan 0.000 0.447 286 V N 0.201 120.114 119.914 -0.003 0.000 2.277 286 V HA -0.408 3.712 4.120 0.000 0.000 0.253 286 V C 2.427 178.546 176.094 0.042 0.000 1.067 286 V CA 2.789 65.090 62.300 0.002 0.000 1.047 286 V CB -0.787 31.006 31.823 -0.049 0.000 0.649 286 V HN 0.628 nan 8.190 nan 0.000 0.447 287 K N -0.817 119.614 120.400 0.052 0.000 1.973 287 K HA -0.232 4.088 4.320 0.000 0.000 0.210 287 K C 2.464 179.102 176.600 0.064 0.000 1.045 287 K CA 1.681 58.008 56.287 0.067 0.000 0.937 287 K CB -0.465 32.104 32.500 0.116 0.000 0.721 287 K HN 0.577 nan 8.250 nan 0.000 0.438 288 H N -0.169 118.897 119.070 -0.008 0.000 2.352 288 H HA -0.185 4.371 4.556 0.000 0.000 0.299 288 H C 2.102 177.408 175.328 -0.036 0.000 1.097 288 H CA 2.337 58.356 56.048 -0.049 0.000 1.311 288 H CB -0.173 29.543 29.762 -0.077 0.000 1.377 288 H HN 0.410 nan 8.280 nan 0.000 0.504 289 H N 0.343 119.462 119.070 0.080 0.000 2.290 289 H HA -0.084 4.473 4.556 0.000 0.000 0.298 289 H C 2.684 177.928 175.328 -0.140 0.000 1.087 289 H CA 2.100 58.149 56.048 0.002 0.000 1.291 289 H CB -0.373 29.389 29.762 -0.001 0.000 1.369 289 H HN 0.311 nan 8.280 nan 0.000 0.492 290 I N -0.326 120.198 120.570 -0.077 0.000 2.179 290 I HA -0.276 3.894 4.170 0.000 0.000 0.242 290 I C 2.616 178.505 176.117 -0.380 0.000 1.088 290 I CA 1.097 62.247 61.300 -0.250 0.000 1.357 290 I CB -0.421 37.504 38.000 -0.124 0.000 1.051 290 I HN 0.386 nan 8.210 nan 0.000 0.409 291 A N 0.502 123.154 122.820 -0.280 0.000 1.930 291 A HA -0.235 4.086 4.320 0.000 0.000 0.217 291 A C 2.022 179.398 177.584 -0.346 0.000 1.175 291 A CA 2.042 53.912 52.037 -0.278 0.000 0.627 291 A CB -0.742 18.145 19.000 -0.188 0.000 0.815 291 A HN 0.428 nan 8.150 nan 0.000 0.443 292 N N 0.229 118.662 118.700 -0.446 0.000 2.244 292 N HA -0.051 4.689 4.740 0.000 0.000 0.183 292 N C 1.647 176.962 175.510 -0.325 0.000 1.016 292 N CA 1.513 54.316 53.050 -0.412 0.000 0.866 292 N CB -0.298 37.949 38.487 -0.399 0.000 0.980 292 N HN 0.370 nan 8.380 nan 0.000 0.430 293 A N 0.164 122.743 122.820 -0.402 0.000 1.930 293 A HA -0.047 4.274 4.320 0.000 0.000 0.217 293 A C 1.928 179.301 177.584 -0.351 0.000 1.175 293 A CA 1.088 52.883 52.037 -0.403 0.000 0.627 293 A CB -0.417 18.270 19.000 -0.521 0.000 0.815 293 A HN 0.336 nan 8.150 nan 0.000 0.443 294 N N -0.267 118.203 118.700 -0.383 0.000 2.459 294 N HA -0.082 4.658 4.740 0.000 0.000 0.181 294 N C 1.482 176.892 175.510 -0.167 0.000 1.046 294 N CA 0.928 53.813 53.050 -0.275 0.000 0.904 294 N CB -0.144 38.182 38.487 -0.267 0.000 0.964 294 N HN 0.432 nan 8.380 nan 0.000 0.444 295 L N 0.977 122.101 121.223 -0.166 0.000 2.201 295 L HA 0.029 4.369 4.340 0.000 0.000 0.212 295 L C 1.865 178.682 176.870 -0.088 0.000 1.105 295 L CA 1.263 56.044 54.840 -0.097 0.000 0.775 295 L CB -0.401 41.607 42.059 -0.085 0.000 0.913 295 L HN 0.003 nan 8.230 nan 0.000 0.440 296 M N 0.033 119.560 119.600 -0.122 0.000 2.460 296 M HA -0.091 4.390 4.480 0.000 0.000 0.263 296 M C 1.837 178.070 176.300 -0.112 0.000 1.071 296 M CA 1.197 56.426 55.300 -0.117 0.000 1.096 296 M CB -1.007 31.504 32.600 -0.148 0.000 1.408 296 M HN 0.477 nan 8.290 nan 0.000 0.463 297 R N -0.537 119.902 120.500 -0.102 0.000 2.468 297 R HA 0.177 4.517 4.340 0.000 0.000 0.280 297 R C 0.128 176.397 176.300 -0.052 0.000 0.963 297 R CA -0.038 56.015 56.100 -0.079 0.000 1.083 297 R CB -0.089 30.175 30.300 -0.059 0.000 1.200 297 R HN 0.171 nan 8.270 nan 0.000 0.541 298 N N 0.625 119.295 118.700 -0.050 0.000 2.815 298 N HA -0.128 4.613 4.740 0.000 0.000 0.248 298 N C -0.416 175.078 175.510 -0.027 0.000 1.110 298 N CA 1.425 54.456 53.050 -0.031 0.000 0.699 298 N CB -1.023 37.449 38.487 -0.025 0.000 1.040 298 N HN 0.814 nan 8.380 nan 0.000 0.555 299 G N -1.485 107.293 108.800 -0.037 0.000 2.650 299 G HA2 0.362 4.322 3.960 0.000 0.000 0.686 299 G HA3 0.362 4.322 3.960 0.000 0.000 0.686 299 G C -0.390 174.492 174.900 -0.031 0.000 1.205 299 G CA 0.107 45.189 45.100 -0.030 0.000 0.781 299 G HN 0.808 nan 8.290 nan 0.000 0.648 300 A N 0.267 123.073 122.820 -0.025 0.000 2.293 300 A HA 0.739 5.060 4.320 0.000 0.000 0.302 300 A C 1.090 178.660 177.584 -0.023 0.000 1.119 300 A CA 0.435 52.472 52.037 0.001 0.000 0.823 300 A CB 0.621 19.630 19.000 0.015 0.000 1.097 300 A HN 0.670 nan 8.150 nan 0.000 0.491 301 D N -0.639 119.747 120.400 -0.023 0.000 2.183 301 D HA 0.040 4.681 4.640 0.000 0.000 0.205 301 D C -0.557 175.433 176.300 -0.518 0.000 0.962 301 D CA 1.808 55.661 54.000 -0.245 0.000 0.849 301 D CB 0.079 40.778 40.800 -0.169 0.000 0.978 301 D HN 0.588 nan 8.370 nan 0.000 0.488 302 Y N -0.644 119.696 120.300 0.067 0.000 2.512 302 Y HA 0.567 5.117 4.550 0.001 0.000 0.348 302 Y C -0.361 175.580 175.900 0.068 0.000 0.990 302 Y CA -1.213 56.927 58.100 0.068 0.000 1.033 302 Y CB 2.375 40.874 38.460 0.065 0.000 1.259 302 Y HN -0.199 nan 8.280 nan 0.000 0.461 303 A N 1.542 124.497 122.820 0.225 0.000 2.465 303 A HA 0.780 5.100 4.320 0.000 0.000 0.292 303 A C -2.117 175.564 177.584 0.162 0.000 1.041 303 A CA -0.618 51.501 52.037 0.136 0.000 0.718 303 A CB 1.053 20.154 19.000 0.168 0.000 1.266 303 A HN 0.478 nan 8.150 nan 0.000 0.403 304 V N 3.073 123.021 119.914 0.056 0.000 2.525 304 V HA 0.526 4.647 4.120 0.000 0.000 0.299 304 V C -1.465 174.655 176.094 0.043 0.000 1.034 304 V CA -0.439 61.943 62.300 0.137 0.000 0.863 304 V CB 1.327 33.236 31.823 0.143 0.000 0.999 304 V HN 0.778 nan 8.190 nan 0.000 0.423 305 Y N 4.549 124.890 120.300 0.069 0.000 2.429 305 Y HA 0.717 5.268 4.550 0.001 0.000 0.342 305 Y C 0.126 176.041 175.900 0.025 0.000 1.004 305 Y CA -1.274 56.846 58.100 0.032 0.000 1.075 305 Y CB 1.959 40.406 38.460 -0.022 0.000 1.214 305 Y HN 0.438 nan 8.280 nan 0.000 0.455 306 I N 4.206 124.884 120.570 0.179 0.000 2.563 306 I HA 0.299 4.469 4.170 0.000 0.000 0.276 306 I C -1.238 174.923 176.117 0.073 0.000 1.074 306 I CA -0.508 60.867 61.300 0.124 0.000 1.124 306 I CB 0.676 38.770 38.000 0.157 0.000 1.225 306 I HN 0.723 nan 8.210 nan 0.000 0.482 307 N N 1.529 120.239 118.700 0.017 0.000 2.647 307 N HA 0.423 5.164 4.740 0.000 0.000 0.266 307 N C 0.242 175.744 175.510 -0.014 0.000 1.373 307 N CA -0.680 52.376 53.050 0.010 0.000 0.807 307 N CB 1.327 39.824 38.487 0.017 0.000 1.513 307 N HN 0.184 nan 8.380 nan 0.000 0.505 308 T N -3.742 110.828 114.554 0.026 0.000 3.060 308 T HA 0.442 4.792 4.350 0.000 0.000 0.249 308 T C 0.817 175.563 174.700 0.075 0.000 1.079 308 T CA -0.008 62.128 62.100 0.061 0.000 1.013 308 T CB -0.397 68.510 68.868 0.064 0.000 0.975 308 T HN 0.773 nan 8.240 nan 0.000 0.518 309 A N 1.812 124.654 122.820 0.036 0.000 2.466 309 A HA 0.516 4.836 4.320 0.000 0.000 0.238 309 A C 0.262 177.908 177.584 0.104 0.000 1.074 309 A CA -0.290 51.776 52.037 0.049 0.000 0.774 309 A CB 0.271 19.274 19.000 0.005 0.000 1.015 309 A HN 0.360 nan 8.150 nan 0.000 0.498 310 Q N -0.256 119.636 119.800 0.154 0.000 2.359 310 Q HA 0.260 4.600 4.340 0.000 0.000 0.275 310 Q C 0.838 176.923 176.000 0.142 0.000 1.082 310 Q CA -0.183 55.774 55.803 0.257 0.000 0.849 310 Q CB 1.503 30.491 28.738 0.417 0.000 1.377 310 Q HN 0.951 nan 8.270 nan 0.000 0.452 311 E N 0.351 120.660 120.200 0.181 0.000 2.190 311 E HA -0.111 4.240 4.350 0.000 0.000 0.191 311 E C 1.369 177.968 176.600 -0.002 0.000 0.978 311 E CA 0.641 57.083 56.400 0.070 0.000 0.839 311 E CB -0.425 29.333 29.700 0.097 0.000 0.787 311 E HN 0.530 nan 8.360 nan 0.000 0.473 312 F N 3.821 123.792 119.950 0.033 0.000 2.176 312 F HA -0.228 4.300 4.527 0.000 0.000 0.301 312 F C 1.379 177.191 175.800 0.020 0.000 1.071 312 F CA 1.672 59.685 58.000 0.023 0.000 1.289 312 F CB -0.854 38.156 39.000 0.016 0.000 1.028 312 F HN 0.047 nan 8.300 nan 0.000 0.494 313 D N -0.606 119.125 120.400 -1.115 0.000 2.363 313 D HA 0.118 4.758 4.640 0.000 0.000 0.220 313 D C 1.907 178.026 176.300 -0.301 0.000 0.994 313 D CA 0.673 54.228 54.000 -0.742 0.000 0.890 313 D CB -0.748 39.586 40.800 -0.776 0.000 0.906 313 D HN 0.589 nan 8.370 nan 0.000 0.530 314 G N 0.290 108.968 108.800 -0.204 0.000 2.160 314 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 314 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 314 G C 0.358 175.211 174.900 -0.080 0.000 1.008 314 G CA 0.557 45.605 45.100 -0.088 0.000 0.724 314 G HN 0.820 nan 8.290 nan 0.000 0.514 315 S N -1.131 114.499 115.700 -0.117 0.000 2.603 315 S HA 0.505 4.975 4.470 0.000 0.000 0.268 315 S C 0.897 175.465 174.600 -0.053 0.000 1.317 315 S CA 0.480 58.628 58.200 -0.088 0.000 1.012 315 S CB 1.931 65.068 63.200 -0.106 0.000 0.926 315 S HN 0.323 nan 8.310 nan 0.000 0.539 316 D N 1.196 121.570 120.400 -0.043 0.000 2.162 316 D HA -0.043 4.597 4.640 0.000 0.000 0.203 316 D C 1.842 178.131 176.300 -0.019 0.000 0.967 316 D CA 1.270 55.255 54.000 -0.025 0.000 0.840 316 D CB -0.142 40.650 40.800 -0.014 0.000 0.972 316 D HN 0.495 nan 8.370 nan 0.000 0.482 317 S N -0.568 115.120 115.700 -0.021 0.000 2.353 317 S HA -0.116 4.354 4.470 0.000 0.000 0.222 317 S C 1.985 176.567 174.600 -0.030 0.000 1.035 317 S CA 1.340 59.534 58.200 -0.011 0.000 1.025 317 S CB -0.709 62.483 63.200 -0.013 0.000 0.902 317 S HN 0.492 nan 8.310 nan 0.000 0.440 318 G N 0.772 109.548 108.800 -0.039 0.000 2.848 318 G HA2 0.384 4.345 3.960 0.000 0.000 0.208 318 G HA3 0.384 4.345 3.960 0.000 0.000 0.208 318 G C 0.260 175.139 174.900 -0.034 0.000 1.152 318 G CA 0.337 45.419 45.100 -0.031 0.000 0.789 318 G HN 0.623 nan 8.290 nan 0.000 0.531 319 A N 0.565 123.354 122.820 -0.052 0.000 2.477 319 A HA 0.524 4.844 4.320 0.000 0.000 0.246 319 A C 0.718 178.231 177.584 -0.118 0.000 1.078 319 A CA -0.389 51.620 52.037 -0.047 0.000 0.770 319 A CB 0.351 19.335 19.000 -0.026 0.000 1.011 319 A HN 0.408 nan 8.150 nan 0.000 0.494 320 R N 2.295 122.755 120.500 -0.068 0.000 2.679 320 R HA 0.163 4.503 4.340 0.000 0.000 0.269 320 R C -1.650 174.541 176.300 -0.182 0.000 1.076 320 R CA -1.277 54.758 56.100 -0.108 0.000 1.160 320 R CB 0.210 30.515 30.300 0.008 0.000 1.054 320 R HN 0.471 nan 8.270 nan 0.000 0.507 321 P HA -0.171 nan 4.420 nan 0.000 0.221 321 P C 0.331 177.610 177.300 -0.035 0.000 1.145 321 P CA 1.254 64.222 63.100 -0.219 0.000 0.795 321 P CB 0.185 31.808 31.700 -0.129 0.000 0.775 322 D N -0.667 119.727 120.400 -0.010 0.000 2.269 322 D HA -0.157 4.484 4.640 0.000 0.000 0.208 322 D C 1.859 178.187 176.300 0.047 0.000 0.963 322 D CA 0.742 54.758 54.000 0.026 0.000 0.864 322 D CB -0.249 40.568 40.800 0.028 0.000 0.936 322 D HN 0.156 nan 8.370 nan 0.000 0.505 323 E N -0.578 119.655 120.200 0.055 0.000 2.112 323 E HA -0.084 4.266 4.350 0.000 0.000 0.190 323 E C 1.886 178.627 176.600 0.234 0.000 0.979 323 E CA 0.671 57.146 56.400 0.125 0.000 0.814 323 E CB -0.034 29.743 29.700 0.128 0.000 0.762 323 E HN 0.311 nan 8.360 nan 0.000 0.460 324 A N 0.566 123.479 122.820 0.156 0.000 2.015 324 A HA -0.092 4.228 4.320 0.000 0.000 0.219 324 A C 2.270 179.961 177.584 0.179 0.000 1.163 324 A CA 0.892 53.035 52.037 0.175 0.000 0.646 324 A CB -0.331 18.721 19.000 0.087 0.000 0.806 324 A HN 0.195 nan 8.150 nan 0.000 0.448 325 V N 0.850 120.834 119.914 0.117 0.000 2.515 325 V HA -0.213 3.908 4.120 0.000 0.000 0.250 325 V C 2.934 179.063 176.094 0.058 0.000 1.058 325 V CA 2.169 64.513 62.300 0.073 0.000 1.064 325 V CB -0.749 31.099 31.823 0.043 0.000 0.675 325 V HN 0.822 nan 8.190 nan 0.000 0.461 326 S N -1.195 114.536 115.700 0.051 0.000 2.423 326 S HA -0.214 4.257 4.470 0.000 0.000 0.231 326 S C 1.578 176.086 174.600 -0.153 0.000 1.014 326 S CA 1.162 59.316 58.200 -0.076 0.000 0.965 326 S CB -0.616 62.493 63.200 -0.150 0.000 0.785 326 S HN 0.695 nan 8.310 nan 0.000 0.495 327 W N 1.572 122.857 121.300 -0.026 0.000 2.737 327 W HA 0.440 5.100 4.660 0.001 0.000 0.262 327 W C 1.754 178.248 176.519 -0.041 0.000 1.282 327 W CA 0.438 57.764 57.345 -0.032 0.000 1.386 327 W CB -0.346 29.090 29.460 -0.040 0.000 1.099 327 W HN 0.493 nan 8.180 nan 0.000 0.621 328 G N 0.313 109.207 108.800 0.156 0.000 2.140 328 G HA2 -0.285 3.675 3.960 0.000 0.000 0.211 328 G HA3 -0.285 3.675 3.960 0.000 0.000 0.211 328 G C 0.896 175.826 174.900 0.051 0.000 1.013 328 G CA 0.243 45.386 45.100 0.071 0.000 0.705 328 G HN 0.319 nan 8.290 nan 0.000 0.508 329 K N -0.794 119.644 120.400 0.063 0.000 2.323 329 K HA 0.377 4.698 4.320 0.000 0.000 0.197 329 K C 0.861 177.459 176.600 -0.005 0.000 1.043 329 K CA 0.594 56.876 56.287 -0.008 0.000 0.997 329 K CB 0.591 33.065 32.500 -0.044 0.000 0.807 329 K HN 0.492 nan 8.250 nan 0.000 0.497 330 I N 2.041 122.629 120.570 0.030 0.000 2.439 330 I HA 0.202 4.373 4.170 0.000 0.000 0.285 330 I C -0.485 175.640 176.117 0.014 0.000 1.021 330 I CA -0.886 60.432 61.300 0.031 0.000 1.091 330 I CB 1.799 39.841 38.000 0.070 0.000 1.242 330 I HN -0.031 nan 8.210 nan 0.000 0.439 331 R N 3.689 124.182 120.500 -0.011 0.000 2.638 331 R HA 0.020 4.360 4.340 0.000 0.000 0.268 331 R C 1.125 177.415 176.300 -0.017 0.000 1.006 331 R CA -0.212 55.875 56.100 -0.021 0.000 1.088 331 R CB 0.622 30.895 30.300 -0.044 0.000 0.950 331 R HN 0.484 nan 8.270 nan 0.000 0.419 332 V N 2.325 122.232 119.914 -0.013 0.000 2.380 332 V HA -0.271 3.850 4.120 0.000 0.000 0.251 332 V C 1.685 177.771 176.094 -0.014 0.000 1.063 332 V CA 2.306 64.601 62.300 -0.009 0.000 1.055 332 V CB -0.594 31.222 31.823 -0.011 0.000 0.657 332 V HN 0.873 nan 8.190 nan 0.000 0.455 333 D N 0.399 120.783 120.400 -0.026 0.000 2.349 333 D HA 0.127 4.767 4.640 0.000 0.000 0.224 333 D C 0.928 177.199 176.300 -0.048 0.000 1.029 333 D CA 0.719 54.700 54.000 -0.032 0.000 0.879 333 D CB 0.012 40.790 40.800 -0.036 0.000 0.906 333 D HN 0.459 nan 8.370 nan 0.000 0.528 334 A N 0.469 123.254 122.820 -0.058 0.000 2.346 334 A HA 0.285 4.606 4.320 0.000 0.000 0.252 334 A C 0.154 177.723 177.584 -0.023 0.000 1.089 334 A CA -0.361 51.626 52.037 -0.084 0.000 0.797 334 A CB 0.378 19.327 19.000 -0.085 0.000 1.047 334 A HN 0.116 nan 8.150 nan 0.000 0.494 335 Q N 1.322 121.119 119.800 -0.004 0.000 2.788 335 Q HA 0.252 4.592 4.340 0.000 0.000 0.261 335 Q C -2.485 173.567 176.000 0.087 0.000 1.029 335 Q CA -1.788 54.042 55.803 0.045 0.000 0.848 335 Q CB 1.223 29.992 28.738 0.051 0.000 1.185 335 Q HN 0.610 nan 8.270 nan 0.000 0.482 336 P HA 0.110 nan 4.420 nan 0.000 0.271 336 P C -0.460 176.935 177.300 0.157 0.000 1.233 336 P CA -0.132 63.062 63.100 0.158 0.000 0.789 336 P CB 1.248 33.054 31.700 0.175 0.000 0.951 337 V N 0.796 120.832 119.914 0.204 0.000 2.851 337 V HA 0.423 4.543 4.120 0.000 0.000 0.307 337 V C -0.133 176.093 176.094 0.220 0.000 1.129 337 V CA -0.615 61.793 62.300 0.181 0.000 0.932 337 V CB 2.128 34.043 31.823 0.155 0.000 1.024 337 V HN 0.590 nan 8.190 nan 0.000 0.426 338 K N 2.880 123.376 120.400 0.161 0.000 2.378 338 K HA 0.816 5.137 4.320 0.000 0.000 0.252 338 K C -1.828 174.844 176.600 0.120 0.000 0.931 338 K CA -0.530 55.810 56.287 0.088 0.000 0.794 338 K CB 2.347 34.758 32.500 -0.148 0.000 1.181 338 K HN 0.480 nan 8.250 nan 0.000 0.425 339 V N 4.928 124.903 119.914 0.102 0.000 2.357 339 V HA 0.262 4.383 4.120 0.000 0.000 0.284 339 V C -1.100 175.058 176.094 0.106 0.000 1.018 339 V CA -0.817 61.598 62.300 0.192 0.000 0.841 339 V CB 0.769 32.727 31.823 0.225 0.000 0.991 339 V HN 0.644 nan 8.190 nan 0.000 0.437 340 Y N 4.028 124.385 120.300 0.094 0.000 2.616 340 Y HA 0.637 5.187 4.550 0.001 0.000 0.350 340 Y C 0.646 176.583 175.900 0.062 0.000 1.119 340 Y CA 0.062 58.206 58.100 0.072 0.000 1.467 340 Y CB 0.403 38.895 38.460 0.054 0.000 1.287 340 Y HN 0.803 nan 8.280 nan 0.000 0.504 341 A N 1.468 124.376 122.820 0.147 0.000 2.586 341 A HA 0.396 4.716 4.320 0.000 0.000 0.291 341 A C -1.617 176.019 177.584 0.086 0.000 1.062 341 A CA -1.062 51.040 52.037 0.109 0.000 0.666 341 A CB 0.867 19.922 19.000 0.092 0.000 1.281 341 A HN 0.340 nan 8.150 nan 0.000 0.421 342 D N 1.112 121.556 120.400 0.074 0.000 2.371 342 D HA 0.456 5.097 4.640 0.000 0.000 0.256 342 D C 1.271 177.621 176.300 0.083 0.000 1.193 342 D CA 0.647 54.691 54.000 0.073 0.000 0.881 342 D CB 1.506 42.349 40.800 0.071 0.000 1.143 342 D HN 0.747 nan 8.370 nan 0.000 0.473 343 A N 3.263 126.134 122.820 0.085 0.000 2.070 343 A HA -0.159 4.161 4.320 0.000 0.000 0.220 343 A C 2.129 179.792 177.584 0.132 0.000 1.159 343 A CA 1.699 53.803 52.037 0.112 0.000 0.656 343 A CB -0.613 18.412 19.000 0.041 0.000 0.800 343 A HN 0.657 nan 8.150 nan 0.000 0.453 344 S N -0.521 115.234 115.700 0.092 0.000 2.442 344 S HA -0.075 4.395 4.470 0.000 0.000 0.236 344 S C 1.711 176.358 174.600 0.077 0.000 1.007 344 S CA 1.483 59.732 58.200 0.082 0.000 0.965 344 S CB -0.434 62.805 63.200 0.065 0.000 0.773 344 S HN 0.490 nan 8.310 nan 0.000 0.504 345 L N 0.138 121.403 121.223 0.071 0.000 2.265 345 L HA 0.146 4.486 4.340 0.000 0.000 0.195 345 L C 2.678 179.565 176.870 0.030 0.000 1.083 345 L CA 0.504 55.365 54.840 0.035 0.000 0.798 345 L CB -0.480 41.587 42.059 0.012 0.000 0.989 345 L HN 0.188 nan 8.230 nan 0.000 0.472 346 V N -0.236 119.715 119.914 0.061 0.000 2.270 346 V HA -0.302 3.818 4.120 0.000 0.000 0.245 346 V C 2.293 178.534 176.094 0.245 0.000 1.043 346 V CA 1.838 64.195 62.300 0.095 0.000 1.014 346 V CB -0.613 31.314 31.823 0.174 0.000 0.645 346 V HN 0.253 nan 8.190 nan 0.000 0.447 347 F N 1.668 121.681 119.950 0.105 0.000 2.091 347 F HA -0.123 4.404 4.527 0.000 0.000 0.299 347 F C 0.000 175.858 175.800 0.096 0.000 1.103 347 F CA 2.093 60.159 58.000 0.110 0.000 1.228 347 F CB -1.737 37.298 39.000 0.058 0.000 0.984 347 F HN 0.242 nan 8.300 nan 0.000 0.477 348 P HA -0.177 nan 4.420 nan 0.000 0.216 348 P C 2.081 179.333 177.300 -0.080 0.000 1.150 348 P CA 1.724 64.766 63.100 -0.097 0.000 0.837 348 P CB -0.107 31.575 31.700 -0.029 0.000 0.786 349 L N -1.632 119.605 121.223 0.023 0.000 1.994 349 L HA -0.166 4.174 4.340 0.000 0.000 0.208 349 L C 2.406 179.451 176.870 0.292 0.000 1.071 349 L CA 1.059 55.979 54.840 0.134 0.000 0.745 349 L CB -1.265 40.826 42.059 0.053 0.000 0.892 349 L HN -0.009 nan 8.230 nan 0.000 0.431 350 L N -0.177 121.255 121.223 0.348 0.000 2.013 350 L HA -0.198 4.142 4.340 0.000 0.000 0.212 350 L C 2.393 179.258 176.870 -0.007 0.000 1.073 350 L CA 1.740 56.694 54.840 0.190 0.000 0.753 350 L CB -0.447 41.712 42.059 0.167 0.000 0.890 350 L HN -0.066 nan 8.230 nan 0.000 0.432 351 V N -0.042 119.757 119.914 -0.192 0.000 2.343 351 V HA -0.279 3.842 4.120 0.000 0.000 0.247 351 V C 2.804 178.882 176.094 -0.027 0.000 1.051 351 V CA 1.568 63.784 62.300 -0.140 0.000 1.036 351 V CB -1.326 30.266 31.823 -0.384 0.000 0.654 351 V HN 0.633 nan 8.190 nan 0.000 0.451 352 A N -0.420 122.370 122.820 -0.050 0.000 1.940 352 A HA -0.205 4.115 4.320 0.000 0.000 0.219 352 A C 2.012 179.609 177.584 0.022 0.000 1.176 352 A CA 1.715 53.736 52.037 -0.026 0.000 0.631 352 A CB -0.300 18.688 19.000 -0.020 0.000 0.814 352 A HN 0.545 nan 8.150 nan 0.000 0.446 353 E N -0.791 119.438 120.200 0.048 0.000 2.474 353 E HA 0.037 4.387 4.350 0.000 0.000 0.195 353 E C 1.326 177.918 176.600 -0.014 0.000 1.039 353 E CA 1.031 57.450 56.400 0.031 0.000 0.881 353 E CB 0.144 29.877 29.700 0.054 0.000 0.970 353 E HN 0.869 nan 8.360 nan 0.000 0.486 354 T N -3.134 111.417 114.554 -0.004 0.000 3.216 354 T HA 0.110 4.460 4.350 0.000 0.000 0.167 354 T C 1.638 176.316 174.700 -0.036 0.000 0.905 354 T CA -0.282 61.770 62.100 -0.080 0.000 1.042 354 T CB -0.767 68.009 68.868 -0.154 0.000 1.787 354 T HN -0.088 nan 8.240 nan 0.000 0.355 355 F N 2.705 122.678 119.950 0.039 0.000 2.091 355 F HA 0.132 4.659 4.527 0.000 0.000 0.299 355 F C 3.137 179.029 175.800 0.152 0.000 1.103 355 F CA 1.526 59.583 58.000 0.095 0.000 1.228 355 F CB -0.797 38.216 39.000 0.021 0.000 0.984 355 F HN 0.456 nan 8.300 nan 0.000 0.477 356 A N -0.705 122.301 122.820 0.309 0.000 2.019 356 A HA -0.180 4.140 4.320 0.000 0.000 0.219 356 A C 2.051 179.715 177.584 0.132 0.000 1.164 356 A CA 1.224 53.385 52.037 0.206 0.000 0.644 356 A CB -0.483 18.526 19.000 0.014 0.000 0.805 356 A HN 0.336 nan 8.150 nan 0.000 0.449 357 Q N -0.344 119.515 119.800 0.098 0.000 2.435 357 Q HA 0.001 4.341 4.340 0.000 0.000 0.207 357 Q C 0.442 176.476 176.000 0.057 0.000 0.956 357 Q CA 0.787 56.621 55.803 0.052 0.000 0.917 357 Q CB 0.088 28.836 28.738 0.018 0.000 0.997 357 Q HN 0.519 nan 8.270 nan 0.000 0.497 358 K N -0.193 120.278 120.400 0.119 0.000 2.618 358 K HA 0.238 4.559 4.320 0.000 0.000 0.207 358 K C 1.151 177.869 176.600 0.197 0.000 1.058 358 K CA -0.206 56.146 56.287 0.108 0.000 1.086 358 K CB 0.262 32.820 32.500 0.097 0.000 0.827 358 K HN 0.148 nan 8.250 nan 0.000 0.481 359 M N 0.835 120.538 119.600 0.171 0.000 2.267 359 M HA -0.190 4.290 4.480 0.000 0.000 0.263 359 M C 0.442 176.777 176.300 0.058 0.000 1.063 359 M CA 1.779 57.157 55.300 0.131 0.000 1.090 359 M CB 0.151 32.776 32.600 0.041 0.000 1.392 359 M HN 0.006 nan 8.290 nan 0.000 0.422 360 D N 0.449 120.862 120.400 0.021 0.000 2.117 360 D HA -0.046 4.594 4.640 0.000 0.000 0.198 360 D C 1.955 178.231 176.300 -0.040 0.000 0.982 360 D CA 1.567 55.558 54.000 -0.014 0.000 0.828 360 D CB -0.169 40.618 40.800 -0.022 0.000 0.967 360 D HN 0.477 nan 8.370 nan 0.000 0.464 361 A N -0.021 122.744 122.820 -0.093 0.000 1.933 361 A HA -0.140 4.181 4.320 0.000 0.000 0.218 361 A C 1.699 179.123 177.584 -0.268 0.000 1.175 361 A CA 0.860 52.764 52.037 -0.221 0.000 0.628 361 A CB -0.834 17.950 19.000 -0.360 0.000 0.814 361 A HN 0.171 nan 8.150 nan 0.000 0.444 362 F N -0.648 119.281 119.950 -0.036 0.000 2.802 362 F HA 0.277 4.804 4.527 0.000 0.000 0.300 362 F C 1.085 176.860 175.800 -0.042 0.000 1.168 362 F CA 0.491 58.471 58.000 -0.032 0.000 1.433 362 F CB -0.240 38.742 39.000 -0.031 0.000 1.115 362 F HN 0.091 nan 8.300 nan 0.000 0.582 363 M N 0.000 119.643 119.600 0.072 0.000 2.572 363 M HA 0.000 4.480 4.480 0.000 0.000 0.227 363 M CA 0.000 55.323 55.300 0.038 0.000 0.988 363 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411