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 2dx1_1_A DATA FIRST_RESID 114 DATA SEQUENCE LAINELISDG SVVCAEALWD HVTXDDQELG FKAGDVIEVX DATNREWWWG DATA SEQUENCE RVADGEGWFP ASFVRLRVNQ DXXXXXXXXX XXXXXXXXXX XXAQSSKDQX DATA SEQUENCE RTNVINEILS TERDYIKHLR DICEGYVRQC RKRADXFSEE QLRTIFGNIE DATA SEQUENCE DIYRCQKAFV KALEQRFNRE RPHLSELGAC FLEHQADFQI YSEYCNNHPN DATA SEQUENCE ACVELSRLTK LSKYVYFFEA CRLLQKXIDI SLDGFLLTPV QKICKYPLQL DATA SEQUENCE AELLKYTHPQ HRDFKDVEAA LHAXKNVAQL INERKRRLEN IDKIAQWQSS DATA SEQUENCE IEDWEGEDLL VRSSELIYSG ELTRVTQPQA KSQQRXFFLF DHQLIYCKKD DATA SEQUENCE LLRRDVLYYK GRLDXDGLEV VXXXXXXXXX XXXXIKNAFR LHXXXXXXSH DATA SEQUENCE LLCTRKPEQK QRWLKAFARE REQVQ 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.864 176.870 -0.010 0.000 1.165 114 L CA 0.000 54.855 54.840 0.026 0.000 0.813 114 L CB 0.000 42.080 42.059 0.035 0.000 0.961 115 A N 0.042 122.856 122.820 -0.009 0.000 2.172 115 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 115 A C 1.946 179.503 177.584 -0.045 0.000 1.154 115 A CA 1.488 53.513 52.037 -0.020 0.000 0.701 115 A CB -0.588 18.406 19.000 -0.011 0.000 0.789 115 A HN 0.293 nan 8.150 nan 0.000 0.465 116 I N 1.046 121.573 120.570 -0.071 0.000 2.454 116 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 116 I C 1.887 177.917 176.117 -0.145 0.000 1.156 116 I CA 0.885 62.109 61.300 -0.127 0.000 1.433 116 I CB -0.710 37.154 38.000 -0.226 0.000 1.082 116 I HN 0.272 nan 8.210 nan 0.000 0.432 117 N N 0.662 119.288 118.700 -0.124 0.000 2.061 117 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 117 N C 1.928 177.394 175.510 -0.074 0.000 1.030 117 N CA 1.631 54.618 53.050 -0.104 0.000 0.856 117 N CB -0.313 38.136 38.487 -0.062 0.000 1.023 117 N HN 0.549 nan 8.380 nan 0.000 0.424 118 E N 0.495 120.662 120.200 -0.055 0.000 2.122 118 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 118 E C 2.141 178.717 176.600 -0.040 0.000 0.977 118 E CA 0.073 56.450 56.400 -0.040 0.000 0.820 118 E CB 0.098 29.781 29.700 -0.028 0.000 0.770 118 E HN 0.212 nan 8.360 nan 0.000 0.462 119 L N 1.304 122.499 121.223 -0.046 0.000 2.042 119 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 119 L C 2.647 179.493 176.870 -0.040 0.000 1.076 119 L CA 1.265 56.081 54.840 -0.039 0.000 0.749 119 L CB -0.817 41.218 42.059 -0.041 0.000 0.893 119 L HN 0.364 nan 8.230 nan 0.000 0.432 120 I N -2.712 117.825 120.570 -0.056 0.000 2.546 120 I HA -0.152 4.017 4.170 -0.000 0.000 0.255 120 I C 2.691 178.786 176.117 -0.037 0.000 1.163 120 I CA 1.360 62.630 61.300 -0.049 0.000 1.457 120 I CB -0.462 37.494 38.000 -0.073 0.000 1.092 120 I HN 0.213 nan 8.210 nan 0.000 0.434 121 S N 0.650 116.327 115.700 -0.037 0.000 2.406 121 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 121 S C 1.546 176.133 174.600 -0.021 0.000 1.020 121 S CA 0.975 59.159 58.200 -0.028 0.000 0.965 121 S CB -0.525 62.659 63.200 -0.027 0.000 0.798 121 S HN 0.450 nan 8.310 nan 0.000 0.488 122 D N 1.407 121.794 120.400 -0.021 0.000 2.348 122 D HA 0.180 4.820 4.640 -0.000 0.000 0.216 122 D C 1.576 177.868 176.300 -0.014 0.000 0.970 122 D CA 1.094 55.084 54.000 -0.016 0.000 0.889 122 D CB -0.065 40.726 40.800 -0.016 0.000 0.912 122 D HN 0.669 nan 8.370 nan 0.000 0.524 123 G N 0.287 109.077 108.800 -0.015 0.000 2.195 123 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 123 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 123 G C 0.459 175.353 174.900 -0.010 0.000 0.990 123 G CA 0.178 45.271 45.100 -0.011 0.000 0.639 123 G HN 0.293 nan 8.290 nan 0.000 0.514 124 S N -0.259 115.433 115.700 -0.013 0.000 2.558 124 S HA 0.323 4.792 4.470 -0.000 0.000 0.287 124 S C 0.770 175.364 174.600 -0.011 0.000 1.321 124 S CA 0.104 58.297 58.200 -0.012 0.000 1.048 124 S CB 1.879 65.069 63.200 -0.016 0.000 0.844 124 S HN 0.749 nan 8.310 nan 0.000 0.512 125 V N 4.477 124.387 119.914 -0.007 0.000 2.338 125 V HA 0.123 4.242 4.120 -0.000 0.000 0.255 125 V C -0.062 176.029 176.094 -0.005 0.000 1.082 125 V CA -0.344 61.954 62.300 -0.004 0.000 0.951 125 V CB 0.242 32.064 31.823 -0.002 0.000 1.102 125 V HN 0.651 nan 8.190 nan 0.000 0.489 126 V N 5.178 125.088 119.914 -0.006 0.000 2.385 126 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 126 V C 0.360 176.456 176.094 0.002 0.000 1.043 126 V CA -0.344 61.953 62.300 -0.006 0.000 0.906 126 V CB 0.816 32.626 31.823 -0.021 0.000 0.995 126 V HN 0.880 nan 8.190 nan 0.000 0.467 127 C N 4.328 123.626 119.300 -0.003 0.000 2.365 127 C HA 0.988 5.448 4.460 -0.000 0.000 0.349 127 C C 0.702 175.682 174.990 -0.016 0.000 1.191 127 C CA -0.210 58.797 59.018 -0.019 0.000 2.114 127 C CB 1.086 28.810 27.740 -0.028 0.000 2.367 127 C HN 1.061 nan 8.230 nan 0.000 0.530 128 A N 1.630 124.417 122.820 -0.056 0.000 2.567 128 A HA 0.866 5.186 4.320 -0.000 0.000 0.289 128 A C -1.610 175.884 177.584 -0.150 0.000 1.177 128 A CA -0.558 51.441 52.037 -0.064 0.000 0.694 128 A CB 1.166 20.162 19.000 -0.007 0.000 1.292 128 A HN 0.821 nan 8.150 nan 0.000 0.425 129 E N -0.173 119.927 120.200 -0.168 0.000 2.292 129 E HA 0.555 4.905 4.350 -0.000 0.000 0.272 129 E C -0.674 175.770 176.600 -0.261 0.000 0.881 129 E CA -0.925 55.345 56.400 -0.216 0.000 0.754 129 E CB 2.278 31.889 29.700 -0.148 0.000 1.201 129 E HN 0.934 nan 8.360 nan 0.000 0.425 130 A N 2.407 125.022 122.820 -0.342 0.000 2.451 130 A HA 0.202 4.522 4.320 -0.000 0.000 0.266 130 A C 0.777 178.295 177.584 -0.110 0.000 1.119 130 A CA -0.137 51.733 52.037 -0.280 0.000 0.786 130 A CB -0.280 18.503 19.000 -0.362 0.000 1.061 130 A HN 0.613 nan 8.150 nan 0.000 0.503 131 L N 0.483 121.609 121.223 -0.162 0.000 2.375 131 L HA 0.382 4.721 4.340 -0.000 0.000 0.215 131 L C 0.236 177.022 176.870 -0.140 0.000 1.108 131 L CA 0.207 54.889 54.840 -0.264 0.000 0.830 131 L CB -0.333 41.409 42.059 -0.528 0.000 0.959 131 L HN 0.597 nan 8.230 nan 0.000 0.457 132 W N 0.091 121.398 121.300 0.013 0.000 2.902 132 W HA 0.486 5.146 4.660 -0.000 0.000 0.346 132 W C -0.701 175.942 176.519 0.207 0.000 1.139 132 W CA -1.479 55.850 57.345 -0.027 0.000 1.139 132 W CB 0.820 30.062 29.460 -0.363 0.000 1.439 132 W HN -0.238 nan 8.180 nan 0.000 0.558 133 D N 0.013 120.647 120.400 0.390 0.000 2.341 133 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 133 D C -0.341 176.147 176.300 0.313 0.000 1.106 133 D CA 0.476 54.648 54.000 0.286 0.000 0.905 133 D CB 0.569 41.449 40.800 0.133 0.000 1.202 133 D HN 0.191 nan 8.370 nan 0.000 0.426 134 H N 1.600 120.548 119.070 -0.204 0.000 2.539 134 H HA 0.481 5.036 4.556 -0.000 0.000 0.332 134 H C -1.416 173.744 175.328 -0.280 0.000 1.031 134 H CA -0.881 54.960 56.048 -0.345 0.000 1.206 134 H CB 0.801 29.836 29.762 -1.212 0.000 1.446 134 H HN 0.063 nan 8.280 nan 0.000 0.496 135 V N 5.207 124.864 119.914 -0.428 0.000 2.417 135 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 135 V C 0.264 176.078 176.094 -0.467 0.000 1.024 135 V CA -0.282 61.798 62.300 -0.367 0.000 0.861 135 V CB 1.570 33.303 31.823 -0.150 0.000 0.985 135 V HN 0.917 nan 8.190 nan 0.000 0.436 139 D N 2.218 122.694 120.400 0.127 0.000 2.384 139 D HA -0.168 4.472 4.640 -0.000 0.000 0.222 139 D C 0.598 176.956 176.300 0.096 0.000 0.976 139 D CA 0.709 54.747 54.000 0.063 0.000 0.915 139 D CB 0.421 41.265 40.800 0.074 0.000 0.896 139 D HN 0.281 nan 8.370 nan 0.000 0.523 140 Q N 0.167 120.069 119.800 0.169 0.000 2.356 140 Q HA 0.193 4.533 4.340 -0.000 0.000 0.205 140 Q C 0.105 176.253 176.000 0.247 0.000 0.901 140 Q CA 0.269 56.230 55.803 0.262 0.000 0.938 140 Q CB 0.826 29.798 28.738 0.390 0.000 1.081 140 Q HN 0.560 nan 8.270 nan 0.000 0.517 141 E N 0.425 120.739 120.200 0.191 0.000 2.212 141 E HA 0.357 4.707 4.350 -0.000 0.000 0.270 141 E C -0.997 175.676 176.600 0.123 0.000 0.956 141 E CA -0.900 55.653 56.400 0.255 0.000 0.825 141 E CB 1.812 31.708 29.700 0.327 0.000 1.167 141 E HN -0.101 nan 8.360 nan 0.000 0.400 142 L N 1.563 122.907 121.223 0.202 0.000 2.275 142 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 142 L C -0.175 176.810 176.870 0.191 0.000 1.046 142 L CA 0.118 55.038 54.840 0.134 0.000 0.805 142 L CB 1.037 43.178 42.059 0.136 0.000 1.193 142 L HN 0.560 nan 8.230 nan 0.000 0.426 143 G N 4.360 113.165 108.800 0.008 0.000 2.388 143 G HA2 0.650 4.610 3.960 -0.000 0.000 0.330 143 G HA3 0.650 4.610 3.960 -0.000 0.000 0.330 143 G C -1.339 173.538 174.900 -0.039 0.000 1.142 143 G CA -0.385 44.615 45.100 -0.167 0.000 0.908 143 G HN 0.630 nan 8.290 nan 0.000 0.473 144 F N -1.076 118.903 119.950 0.048 0.000 2.711 144 F HA 0.761 5.287 4.527 -0.000 0.000 0.313 144 F C -0.703 175.127 175.800 0.051 0.000 1.141 144 F CA -1.782 56.226 58.000 0.013 0.000 0.941 144 F CB 1.324 40.304 39.000 -0.034 0.000 1.349 144 F HN 0.370 nan 8.300 nan 0.000 0.464 145 K N 1.069 121.667 120.400 0.329 0.000 2.156 145 K HA 0.780 5.100 4.320 -0.000 0.000 0.250 145 K C -0.436 176.328 176.600 0.273 0.000 0.955 145 K CA -0.956 55.465 56.287 0.223 0.000 0.855 145 K CB 1.892 34.454 32.500 0.103 0.000 1.101 145 K HN 0.926 nan 8.250 nan 0.000 0.434 146 A N 0.895 123.848 122.820 0.220 0.000 2.565 146 A HA 0.343 4.662 4.320 -0.000 0.000 0.237 146 A C 1.238 178.860 177.584 0.063 0.000 1.053 146 A CA 1.175 53.309 52.037 0.162 0.000 0.755 146 A CB -0.911 18.168 19.000 0.131 0.000 0.980 146 A HN 0.952 nan 8.150 nan 0.000 0.506 147 G N 1.853 110.652 108.800 -0.002 0.000 2.213 147 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.236 147 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.236 147 G C -0.040 174.816 174.900 -0.073 0.000 0.991 147 G CA 0.310 45.383 45.100 -0.046 0.000 0.629 147 G HN 0.847 nan 8.290 nan 0.000 0.517 148 D N 0.521 120.875 120.400 -0.077 0.000 2.339 148 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 148 D C 0.713 176.890 176.300 -0.205 0.000 1.115 148 D CA -0.100 53.833 54.000 -0.113 0.000 0.917 148 D CB 1.793 42.549 40.800 -0.073 0.000 1.192 148 D HN 0.160 nan 8.370 nan 0.000 0.428 149 V N 2.676 122.488 119.914 -0.170 0.000 2.498 149 V HA 0.278 4.398 4.120 -0.000 0.000 0.279 149 V C 0.517 176.470 176.094 -0.235 0.000 1.048 149 V CA -0.362 61.828 62.300 -0.183 0.000 0.967 149 V CB 0.636 32.389 31.823 -0.117 0.000 0.988 149 V HN 0.312 nan 8.190 nan 0.000 0.473 150 I N 3.884 124.278 120.570 -0.294 0.000 2.436 150 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 150 I C 0.045 176.040 176.117 -0.204 0.000 1.010 150 I CA -0.425 60.666 61.300 -0.349 0.000 1.098 150 I CB 2.007 39.596 38.000 -0.685 0.000 1.266 150 I HN 0.602 nan 8.210 nan 0.000 0.434 151 E N 5.731 125.854 120.200 -0.129 0.000 2.152 151 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 151 E C -0.742 175.879 176.600 0.034 0.000 1.043 151 E CA -0.444 55.932 56.400 -0.039 0.000 0.839 151 E CB 1.162 30.850 29.700 -0.020 0.000 1.069 151 E HN 0.356 nan 8.360 nan 0.000 0.399 155 A N 2.884 125.530 122.820 -0.289 0.000 2.705 155 A HA 0.348 4.668 4.320 -0.000 0.000 0.294 155 A C 1.239 178.670 177.584 -0.254 0.000 1.039 155 A CA -0.044 51.520 52.037 -0.788 0.000 1.005 155 A CB 0.184 18.309 19.000 -1.459 0.000 1.192 155 A HN 0.463 nan 8.150 nan 0.000 0.513 156 T N 0.974 115.536 114.554 0.013 0.000 2.708 156 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 156 T C 1.024 175.823 174.700 0.164 0.000 1.037 156 T CA 1.119 63.269 62.100 0.084 0.000 1.146 156 T CB -0.254 68.690 68.868 0.126 0.000 0.865 156 T HN 0.548 nan 8.240 nan 0.000 0.435 157 N N 1.098 119.974 118.700 0.293 0.000 2.482 157 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 157 N C 1.176 176.937 175.510 0.417 0.000 1.236 157 N CA -0.126 53.108 53.050 0.307 0.000 0.938 157 N CB 0.684 39.352 38.487 0.301 0.000 1.128 157 N HN 0.165 nan 8.380 nan 0.000 0.448 158 R N 0.857 121.504 120.500 0.245 0.000 2.081 158 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 158 R C 0.977 177.309 176.300 0.054 0.000 1.131 158 R CA 1.749 57.966 56.100 0.195 0.000 0.960 158 R CB 0.201 30.557 30.300 0.093 0.000 0.856 158 R HN 0.627 nan 8.270 nan 0.000 0.436 159 E N -0.983 119.169 120.200 -0.079 0.000 2.279 159 E HA 0.019 4.369 4.350 -0.000 0.000 0.199 159 E C -0.693 175.451 176.600 -0.760 0.000 0.893 159 E CA 0.220 56.347 56.400 -0.454 0.000 0.978 159 E CB -0.018 29.487 29.700 -0.325 0.000 0.964 159 E HN 0.206 nan 8.360 nan 0.000 0.486 160 W N 1.515 122.659 121.300 -0.260 0.000 2.416 160 W HA 0.314 4.974 4.660 -0.000 0.000 0.318 160 W C -0.532 176.095 176.519 0.180 0.000 1.150 160 W CA -0.723 56.510 57.345 -0.186 0.000 1.392 160 W CB 0.281 29.626 29.460 -0.191 0.000 1.311 160 W HN 0.050 nan 8.180 nan 0.000 0.436 161 W N 3.399 124.642 121.300 -0.095 0.000 2.578 161 W HA 0.370 5.030 4.660 -0.000 0.000 0.364 161 W C -0.279 176.356 176.519 0.195 0.000 1.144 161 W CA -2.267 55.075 57.345 -0.005 0.000 1.242 161 W CB 0.452 29.674 29.460 -0.398 0.000 1.382 161 W HN 0.221 nan 8.180 nan 0.000 0.625 162 W N 1.623 123.080 121.300 0.263 0.000 2.478 162 W HA 0.561 5.221 4.660 -0.000 0.000 0.318 162 W C -0.600 176.091 176.519 0.288 0.000 1.062 162 W CA -0.365 56.973 57.345 -0.011 0.000 1.210 162 W CB 1.655 30.834 29.460 -0.467 0.000 1.325 162 W HN 0.424 nan 8.180 nan 0.000 0.496 163 G N 4.043 112.806 108.800 -0.062 0.000 2.766 163 G HA2 0.670 4.629 3.960 -0.000 0.000 0.288 163 G HA3 0.670 4.629 3.960 -0.000 0.000 0.288 163 G C -1.996 172.773 174.900 -0.219 0.000 1.408 163 G CA -1.099 44.040 45.100 0.066 0.000 0.852 163 G HN 0.508 nan 8.290 nan 0.000 0.487 164 R N -0.346 120.083 120.500 -0.118 0.000 2.604 164 R HA 0.668 5.008 4.340 -0.000 0.000 0.281 164 R C -1.130 175.107 176.300 -0.104 0.000 1.020 164 R CA -0.518 55.519 56.100 -0.106 0.000 0.899 164 R CB 2.156 32.444 30.300 -0.021 0.000 1.205 164 R HN 0.393 nan 8.270 nan 0.000 0.450 165 V N 2.042 121.903 119.914 -0.089 0.000 7.035 165 V HA 0.508 4.628 4.120 -0.000 0.000 0.234 165 V C 0.921 176.986 176.094 -0.048 0.000 1.636 165 V CA 0.443 62.696 62.300 -0.078 0.000 0.731 165 V CB 0.535 32.315 31.823 -0.072 0.000 1.817 165 V HN 0.910 nan 8.190 nan 0.000 0.333 166 A N -0.564 122.233 122.820 -0.038 0.000 1.896 166 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 166 A C 1.594 179.168 177.584 -0.017 0.000 1.306 166 A CA 1.169 53.190 52.037 -0.027 0.000 0.626 166 A CB -0.577 18.406 19.000 -0.028 0.000 0.994 166 A HN 0.693 nan 8.150 nan 0.000 0.475 167 D N -0.091 120.300 120.400 -0.015 0.000 2.338 167 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 167 D C 0.527 176.822 176.300 -0.008 0.000 1.095 167 D CA 1.029 55.027 54.000 -0.004 0.000 0.888 167 D CB -0.073 40.733 40.800 0.009 0.000 0.899 167 D HN 0.502 nan 8.370 nan 0.000 0.525 168 G N 0.088 108.875 108.800 -0.022 0.000 2.327 168 G HA2 0.225 4.185 3.960 -0.000 0.000 0.291 168 G HA3 0.225 4.185 3.960 -0.000 0.000 0.291 168 G C -1.559 173.296 174.900 -0.076 0.000 1.290 168 G CA -0.670 44.410 45.100 -0.034 0.000 0.857 168 G HN 0.192 nan 8.290 nan 0.000 0.520 169 E N -1.514 118.610 120.200 -0.125 0.000 2.460 169 E HA 0.804 5.154 4.350 -0.000 0.000 0.277 169 E C -0.047 176.181 176.600 -0.620 0.000 1.010 169 E CA -0.849 55.360 56.400 -0.318 0.000 0.838 169 E CB 2.325 31.910 29.700 -0.193 0.000 1.448 169 E HN 2.152 nan 8.360 nan 0.000 0.462 170 G N -0.615 107.347 108.800 -1.396 0.000 2.356 170 G HA2 0.176 4.136 3.960 -0.000 0.000 0.300 170 G HA3 0.176 4.136 3.960 -0.000 0.000 0.300 170 G C -1.951 172.304 174.900 -1.074 0.000 1.331 170 G CA -1.050 43.052 45.100 -1.662 0.000 0.905 170 G HN 0.410 nan 8.290 nan 0.000 0.587 171 W N -0.165 121.026 121.300 -0.183 0.000 2.137 171 W HA 0.587 5.247 4.660 -0.000 0.000 0.344 171 W C 0.495 177.287 176.519 0.454 0.000 1.286 171 W CA 0.454 57.982 57.345 0.305 0.000 1.240 171 W CB 0.605 30.336 29.460 0.452 0.000 1.141 171 W HN 0.608 nan 8.180 nan 0.000 0.579 172 F N 0.204 120.469 119.950 0.525 0.000 2.678 172 F HA 0.617 5.144 4.527 -0.000 0.000 0.308 172 F C -3.212 172.194 175.800 -0.657 0.000 1.118 172 F CA -3.732 54.222 58.000 -0.077 0.000 0.959 172 F CB 0.674 39.723 39.000 0.082 0.000 1.305 172 F HN -0.027 nan 8.300 nan 0.000 0.443 173 P HA 0.349 nan 4.420 nan 0.000 0.280 173 P C -0.010 176.806 177.300 -0.808 0.000 1.244 173 P CA 0.026 62.261 63.100 -1.442 0.000 0.784 173 P CB 1.569 32.395 31.700 -1.458 0.000 0.913 174 A N 3.054 125.222 122.820 -1.086 0.000 1.897 174 A HA -0.136 4.183 4.320 -0.000 0.000 0.215 174 A C 2.013 179.316 177.584 -0.469 0.000 1.181 174 A CA 1.943 53.334 52.037 -1.077 0.000 0.620 174 A CB -1.673 15.990 19.000 -2.228 0.000 0.821 174 A HN 0.580 nan 8.150 nan 0.000 0.443 175 S N -1.459 114.028 115.700 -0.354 0.000 2.528 175 S HA -0.069 4.401 4.470 -0.000 0.000 0.244 175 S C 1.060 175.613 174.600 -0.078 0.000 0.982 175 S CA 1.025 59.130 58.200 -0.159 0.000 0.953 175 S CB -0.625 62.542 63.200 -0.055 0.000 0.754 175 S HN 0.326 nan 8.310 nan 0.000 0.529 176 F N 1.694 121.500 119.950 -0.239 0.000 2.727 176 F HA 0.404 4.931 4.527 -0.000 0.000 0.302 176 F C 0.862 176.556 175.800 -0.176 0.000 1.097 176 F CA -0.697 57.219 58.000 -0.139 0.000 1.330 176 F CB 0.546 39.661 39.000 0.191 0.000 1.084 176 F HN 0.235 nan 8.300 nan 0.000 0.578 177 V N -2.034 117.863 119.914 -0.028 0.000 3.141 177 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 177 V C -0.709 175.312 176.094 -0.123 0.000 1.157 177 V CA -1.198 61.041 62.300 -0.102 0.000 1.041 177 V CB 2.377 34.164 31.823 -0.059 0.000 1.071 177 V HN 0.013 nan 8.190 nan 0.000 0.441 178 R N 1.570 121.999 120.500 -0.118 0.000 2.561 178 R HA 0.659 4.999 4.340 -0.000 0.000 0.297 178 R C -1.543 174.738 176.300 -0.032 0.000 0.969 178 R CA -0.817 55.231 56.100 -0.086 0.000 0.879 178 R CB 1.856 32.079 30.300 -0.129 0.000 1.178 178 R HN 0.925 nan 8.270 nan 0.000 0.445 179 L N 4.735 125.970 121.223 0.021 0.000 2.367 179 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 179 L C 0.783 177.659 176.870 0.010 0.000 1.129 179 L CA -0.274 54.588 54.840 0.037 0.000 0.839 179 L CB 0.730 42.832 42.059 0.072 0.000 1.133 179 L HN 0.574 nan 8.230 nan 0.000 0.453 180 R N 1.806 122.309 120.500 0.006 0.000 2.638 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.268 180 R C 0.979 177.296 176.300 0.029 0.000 1.006 180 R CA -0.309 55.802 56.100 0.018 0.000 1.088 180 R CB 0.702 31.018 30.300 0.026 0.000 0.950 180 R HN 0.499 nan 8.270 nan 0.000 0.419 181 V N 2.045 121.984 119.914 0.043 0.000 2.323 181 V HA -0.158 3.961 4.120 -0.000 0.000 0.244 181 V C 0.588 176.693 176.094 0.018 0.000 1.041 181 V CA 1.489 63.808 62.300 0.031 0.000 1.025 181 V CB -0.253 31.594 31.823 0.039 0.000 0.656 181 V HN 0.677 nan 8.190 nan 0.000 0.451 182 N N 0.953 119.675 118.700 0.036 0.000 2.485 182 N HA 0.260 4.999 4.740 -0.000 0.000 0.243 182 N C 0.356 175.886 175.510 0.034 0.000 0.987 182 N CA -0.176 52.869 53.050 -0.007 0.000 0.940 182 N CB 1.724 40.139 38.487 -0.120 0.000 1.122 182 N HN 0.365 nan 8.380 nan 0.000 0.509 183 Q N 1.359 121.165 119.800 0.010 0.000 1.738 183 Q HA 0.227 4.566 4.340 -0.000 0.000 0.471 183 Q C -0.295 175.713 176.000 0.013 0.000 0.931 183 Q CA 0.711 56.523 55.803 0.015 0.000 0.869 183 Q CB 0.105 28.844 28.738 0.002 0.000 1.561 183 Q HN 0.493 nan 8.270 nan 0.000 0.400 207 Q N -0.180 119.586 119.800 -0.058 0.000 2.402 207 Q HA 0.195 4.535 4.340 -0.000 0.000 0.231 207 Q C 1.850 177.798 176.000 -0.086 0.000 0.888 207 Q CA 1.863 57.620 55.803 -0.078 0.000 0.938 207 Q CB 0.154 28.848 28.738 -0.072 0.000 1.086 207 Q HN 0.481 nan 8.270 nan 0.000 0.543 208 S N -1.022 114.633 115.700 -0.075 0.000 2.395 208 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 208 S C 1.730 176.279 174.600 -0.084 0.000 1.027 208 S CA 1.360 59.509 58.200 -0.085 0.000 0.965 208 S CB -0.167 62.997 63.200 -0.060 0.000 0.812 208 S HN 0.466 nan 8.310 nan 0.000 0.482 209 S N 1.495 117.154 115.700 -0.067 0.000 2.345 209 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 209 S C 1.857 176.409 174.600 -0.079 0.000 1.031 209 S CA 1.335 59.495 58.200 -0.067 0.000 0.996 209 S CB -0.499 62.669 63.200 -0.053 0.000 0.882 209 S HN 0.478 nan 8.310 nan 0.000 0.445 210 K N 1.594 121.958 120.400 -0.060 0.000 2.211 210 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 210 K C 1.168 177.768 176.600 0.000 0.000 1.047 210 K CA 1.390 57.660 56.287 -0.028 0.000 0.935 210 K CB -0.358 32.130 32.500 -0.019 0.000 0.728 210 K HN 0.178 nan 8.250 nan 0.000 0.452 211 D N -0.456 119.915 120.400 -0.049 0.000 2.183 211 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 211 D C 0.756 177.032 176.300 -0.040 0.000 0.962 211 D CA 0.412 54.374 54.000 -0.064 0.000 0.849 211 D CB -0.122 40.428 40.800 -0.417 0.000 0.978 211 D HN 0.205 nan 8.370 nan 0.000 0.488 215 T N 1.662 116.294 114.554 0.129 0.000 2.867 215 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 215 T C 1.227 175.991 174.700 0.108 0.000 1.057 215 T CA 1.378 63.570 62.100 0.153 0.000 1.136 215 T CB -0.215 68.746 68.868 0.155 0.000 0.874 215 T HN 0.228 nan 8.240 nan 0.000 0.466 216 N N 1.082 119.810 118.700 0.045 0.000 2.080 216 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 216 N C 2.047 177.585 175.510 0.046 0.000 1.036 216 N CA 0.901 53.966 53.050 0.026 0.000 0.846 216 N CB -0.830 37.641 38.487 -0.026 0.000 1.015 216 N HN 0.207 nan 8.380 nan 0.000 0.423 217 V N 2.305 122.255 119.914 0.060 0.000 2.287 217 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 217 V C 2.385 178.524 176.094 0.076 0.000 1.053 217 V CA 1.300 63.646 62.300 0.077 0.000 1.027 217 V CB -0.547 31.346 31.823 0.117 0.000 0.646 217 V HN 0.245 nan 8.190 nan 0.000 0.447 218 I N 0.525 121.155 120.570 0.100 0.000 2.194 218 I HA -0.286 3.883 4.170 -0.000 0.000 0.246 218 I C 2.426 178.582 176.117 0.065 0.000 1.093 218 I CA 1.715 63.085 61.300 0.117 0.000 1.355 218 I CB -0.516 37.601 38.000 0.195 0.000 1.046 218 I HN 0.422 nan 8.210 nan 0.000 0.413 219 N N 0.261 118.997 118.700 0.060 0.000 2.244 219 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 219 N C 1.783 177.278 175.510 -0.023 0.000 1.016 219 N CA 0.971 54.013 53.050 -0.015 0.000 0.866 219 N CB -0.203 38.299 38.487 0.025 0.000 0.980 219 N HN 0.478 nan 8.380 nan 0.000 0.430 220 E N 1.437 121.645 120.200 0.012 0.000 2.047 220 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 220 E C 2.095 178.710 176.600 0.025 0.000 0.987 220 E CA 0.513 56.922 56.400 0.015 0.000 0.799 220 E CB -0.040 29.674 29.700 0.023 0.000 0.752 220 E HN 0.246 nan 8.360 nan 0.000 0.449 221 I N 1.175 121.774 120.570 0.049 0.000 2.113 221 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 221 I C 2.677 178.836 176.117 0.070 0.000 1.064 221 I CA 1.209 62.570 61.300 0.101 0.000 1.320 221 I CB -0.293 37.791 38.000 0.140 0.000 1.028 221 I HN 0.192 nan 8.210 nan 0.000 0.406 222 L N -0.434 120.780 121.223 -0.014 0.000 2.131 222 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 222 L C 2.702 179.535 176.870 -0.062 0.000 1.092 222 L CA 1.234 56.020 54.840 -0.090 0.000 0.759 222 L CB -0.435 41.467 42.059 -0.262 0.000 0.903 222 L HN 0.248 nan 8.230 nan 0.000 0.435 223 S N -0.677 114.997 115.700 -0.044 0.000 2.371 223 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 223 S C 2.105 176.714 174.600 0.014 0.000 1.029 223 S CA 1.763 59.947 58.200 -0.025 0.000 0.978 223 S CB -0.237 62.951 63.200 -0.019 0.000 0.833 223 S HN 0.624 nan 8.310 nan 0.000 0.466 224 T N -0.224 114.352 114.554 0.036 0.000 2.915 224 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 224 T C 1.504 176.283 174.700 0.132 0.000 1.071 224 T CA 0.981 63.117 62.100 0.061 0.000 1.132 224 T CB -0.334 68.550 68.868 0.027 0.000 0.878 224 T HN 0.314 nan 8.240 nan 0.000 0.479 225 E N 1.451 121.742 120.200 0.151 0.000 2.112 225 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 225 E C 2.510 179.205 176.600 0.158 0.000 0.979 225 E CA 0.553 57.095 56.400 0.237 0.000 0.814 225 E CB -0.221 29.593 29.700 0.190 0.000 0.762 225 E HN 0.592 nan 8.360 nan 0.000 0.460 226 R N 0.872 121.409 120.500 0.063 0.000 2.075 226 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 226 R C 1.860 178.164 176.300 0.006 0.000 1.126 226 R CA 1.314 57.425 56.100 0.019 0.000 0.963 226 R CB -0.096 30.193 30.300 -0.019 0.000 0.858 226 R HN 0.140 nan 8.270 nan 0.000 0.435 227 D N 0.021 120.423 120.400 0.003 0.000 2.117 227 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 227 D C 1.669 177.880 176.300 -0.148 0.000 0.982 227 D CA 1.143 55.084 54.000 -0.098 0.000 0.828 227 D CB -0.383 40.388 40.800 -0.049 0.000 0.967 227 D HN 0.293 nan 8.370 nan 0.000 0.464 228 Y N 1.071 121.345 120.300 -0.045 0.000 2.274 228 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 228 Y C 2.323 178.281 175.900 0.097 0.000 1.145 228 Y CA 0.768 58.926 58.100 0.097 0.000 1.203 228 Y CB -0.057 38.495 38.460 0.153 0.000 0.984 228 Y HN -0.113 nan 8.280 nan 0.000 0.533 229 I N 0.156 120.726 120.570 -0.001 0.000 2.546 229 I HA -0.248 3.922 4.170 -0.000 0.000 0.255 229 I C 2.015 178.112 176.117 -0.033 0.000 1.163 229 I CA 1.198 62.477 61.300 -0.036 0.000 1.457 229 I CB -0.130 37.904 38.000 0.058 0.000 1.092 229 I HN 0.202 nan 8.210 nan 0.000 0.434 230 K N -0.437 119.913 120.400 -0.082 0.000 2.155 230 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 230 K C 2.023 178.597 176.600 -0.043 0.000 1.052 230 K CA 0.882 57.115 56.287 -0.089 0.000 0.948 230 K CB -0.053 32.368 32.500 -0.132 0.000 0.728 230 K HN 0.377 nan 8.250 nan 0.000 0.448 231 H N 0.789 119.904 119.070 0.075 0.000 2.326 231 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 231 H C 2.149 177.420 175.328 -0.096 0.000 1.081 231 H CA 1.100 57.253 56.048 0.175 0.000 1.334 231 H CB -0.378 29.579 29.762 0.326 0.000 1.385 231 H HN 0.090 nan 8.280 nan 0.000 0.504 232 L N 0.366 121.523 121.223 -0.110 0.000 2.079 232 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 232 L C 2.809 179.214 176.870 -0.774 0.000 1.081 232 L CA 1.233 55.833 54.840 -0.400 0.000 0.752 232 L CB -0.338 41.478 42.059 -0.404 0.000 0.896 232 L HN 0.171 nan 8.230 nan 0.000 0.433 233 R N 0.203 120.326 120.500 -0.628 0.000 2.073 233 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 233 R C 1.742 177.789 176.300 -0.423 0.000 1.120 233 R CA 1.621 57.343 56.100 -0.630 0.000 0.967 233 R CB -0.087 30.114 30.300 -0.165 0.000 0.862 233 R HN 0.284 nan 8.270 nan 0.000 0.436 234 D N 0.626 120.833 120.400 -0.322 0.000 2.144 234 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 234 D C 1.907 177.895 176.300 -0.520 0.000 0.984 234 D CA 1.089 54.869 54.000 -0.367 0.000 0.834 234 D CB -0.066 40.558 40.800 -0.294 0.000 0.955 234 D HN 0.305 nan 8.370 nan 0.000 0.465 235 I N 0.314 120.583 120.570 -0.502 0.000 2.110 235 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 235 I C 2.448 178.363 176.117 -0.337 0.000 1.068 235 I CA 0.830 61.925 61.300 -0.341 0.000 1.333 235 I CB -0.223 37.641 38.000 -0.227 0.000 1.054 235 I HN 0.066 nan 8.210 nan 0.000 0.402 236 C N 0.394 119.443 119.300 -0.420 0.000 2.413 236 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 236 C C 2.580 177.405 174.990 -0.275 0.000 1.265 236 C CA 0.956 59.752 59.018 -0.369 0.000 1.752 236 C CB -1.211 26.285 27.740 -0.406 0.000 1.998 236 C HN 0.506 nan 8.230 nan 0.000 0.489 237 E N -0.281 119.756 120.200 -0.271 0.000 2.340 237 E HA 0.068 4.417 4.350 -0.000 0.000 0.194 237 E C 2.284 178.758 176.600 -0.210 0.000 0.996 237 E CA 0.761 57.049 56.400 -0.186 0.000 0.869 237 E CB -0.100 29.515 29.700 -0.141 0.000 0.835 237 E HN 0.690 nan 8.360 nan 0.000 0.493 238 G N -0.660 107.955 108.800 -0.310 0.000 2.608 238 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.210 238 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.210 238 G C 0.922 175.573 174.900 -0.415 0.000 1.139 238 G CA 0.120 44.980 45.100 -0.401 0.000 0.812 238 G HN 0.155 nan 8.290 nan 0.000 0.529 239 Y N -0.531 119.650 120.300 -0.198 0.000 2.453 239 Y HA 0.139 4.688 4.550 -0.000 0.000 0.273 239 Y C 2.797 178.566 175.900 -0.219 0.000 1.130 239 Y CA -0.010 58.023 58.100 -0.112 0.000 1.271 239 Y CB -0.046 38.364 38.460 -0.082 0.000 1.253 239 Y HN -0.065 nan 8.280 nan 0.000 0.512 240 V N 1.206 120.863 119.914 -0.429 0.000 2.215 240 V HA -0.431 3.688 4.120 -0.000 0.000 0.249 240 V C 2.272 178.232 176.094 -0.225 0.000 1.054 240 V CA 2.566 64.485 62.300 -0.635 0.000 1.012 240 V CB -0.864 30.549 31.823 -0.684 0.000 0.639 240 V HN 0.376 nan 8.190 nan 0.000 0.448 241 R N -0.435 119.968 120.500 -0.162 0.000 2.165 241 R HA -0.287 4.053 4.340 -0.000 0.000 0.254 241 R C 2.371 178.676 176.300 0.009 0.000 1.153 241 R CA 2.359 58.419 56.100 -0.067 0.000 0.971 241 R CB -0.295 29.965 30.300 -0.067 0.000 0.878 241 R HN 0.615 nan 8.270 nan 0.000 0.449 242 Q N -0.004 119.829 119.800 0.055 0.000 1.990 242 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 242 Q C 2.492 178.675 176.000 0.305 0.000 0.980 242 Q CA 1.731 57.653 55.803 0.200 0.000 0.832 242 Q CB -0.687 28.186 28.738 0.226 0.000 0.897 242 Q HN 0.489 nan 8.270 nan 0.000 0.427 243 C N 0.823 120.270 119.300 0.245 0.000 2.398 243 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 243 C C 2.741 177.766 174.990 0.058 0.000 1.222 243 C CA 1.012 59.999 59.018 -0.053 0.000 1.746 243 C CB -1.100 26.331 27.740 -0.515 0.000 2.039 243 C HN 0.522 nan 8.230 nan 0.000 0.470 244 R N 0.692 121.217 120.500 0.040 0.000 2.293 244 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 244 R C 1.558 177.908 176.300 0.083 0.000 1.091 244 R CA 1.170 57.309 56.100 0.065 0.000 1.004 244 R CB -0.091 30.224 30.300 0.025 0.000 0.865 244 R HN 0.307 nan 8.270 nan 0.000 0.469 245 K N -0.233 120.228 120.400 0.102 0.000 2.374 245 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 245 K C -0.295 176.372 176.600 0.112 0.000 1.023 245 K CA 0.202 56.547 56.287 0.098 0.000 1.103 245 K CB 0.714 33.273 32.500 0.099 0.000 0.848 245 K HN -0.079 nan 8.250 nan 0.000 0.528 246 R N -0.011 120.570 120.500 0.136 0.000 2.748 246 R HA 0.318 4.658 4.340 -0.000 0.000 0.283 246 R C 0.194 176.557 176.300 0.104 0.000 1.507 246 R CA -0.042 56.119 56.100 0.102 0.000 1.666 246 R CB 0.550 30.890 30.300 0.067 0.000 1.237 246 R HN 0.041 nan 8.270 nan 0.000 0.633 247 A N 0.906 123.775 122.820 0.081 0.000 2.131 247 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 247 A C 0.932 178.529 177.584 0.022 0.000 1.158 247 A CA 1.141 53.221 52.037 0.072 0.000 0.665 247 A CB -0.324 18.708 19.000 0.053 0.000 0.795 247 A HN 0.559 nan 8.150 nan 0.000 0.460 251 S N 0.962 116.765 115.700 0.172 0.000 2.713 251 S HA 0.448 4.917 4.470 -0.000 0.000 0.283 251 S C 0.747 175.428 174.600 0.134 0.000 1.161 251 S CA -0.671 57.594 58.200 0.108 0.000 0.999 251 S CB 1.762 64.995 63.200 0.056 0.000 1.039 251 S HN 0.604 nan 8.310 nan 0.000 0.548 252 E N 0.896 121.153 120.200 0.095 0.000 2.118 252 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 252 E C 1.778 178.431 176.600 0.089 0.000 0.992 252 E CA 1.339 57.794 56.400 0.092 0.000 0.804 252 E CB -0.360 29.378 29.700 0.063 0.000 0.741 252 E HN 0.885 nan 8.360 nan 0.000 0.458 253 E N 0.721 120.962 120.200 0.068 0.000 2.077 253 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 253 E C 2.003 178.639 176.600 0.060 0.000 0.989 253 E CA 0.989 57.419 56.400 0.050 0.000 0.800 253 E CB 0.099 29.814 29.700 0.026 0.000 0.746 253 E HN 0.324 nan 8.360 nan 0.000 0.452 254 Q N 0.251 120.104 119.800 0.088 0.000 2.050 254 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 254 Q C 2.544 178.628 176.000 0.141 0.000 0.980 254 Q CA 1.433 57.303 55.803 0.112 0.000 0.840 254 Q CB -0.129 28.721 28.738 0.187 0.000 0.898 254 Q HN 0.347 nan 8.270 nan 0.000 0.424 255 L N 0.262 121.613 121.223 0.214 0.000 2.081 255 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 255 L C 2.481 179.491 176.870 0.233 0.000 1.080 255 L CA 1.405 56.412 54.840 0.278 0.000 0.754 255 L CB -0.424 41.783 42.059 0.248 0.000 0.893 255 L HN 0.202 nan 8.230 nan 0.000 0.433 256 R N -1.077 119.506 120.500 0.138 0.000 2.090 256 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 256 R C 2.270 178.597 176.300 0.046 0.000 1.110 256 R CA 1.574 57.735 56.100 0.100 0.000 0.973 256 R CB -0.458 29.882 30.300 0.067 0.000 0.869 256 R HN 0.278 nan 8.270 nan 0.000 0.440 257 T N 1.181 115.741 114.554 0.009 0.000 2.896 257 T HA 0.042 4.392 4.350 -0.000 0.000 0.263 257 T C 1.880 176.507 174.700 -0.122 0.000 1.050 257 T CA 0.843 62.912 62.100 -0.051 0.000 1.140 257 T CB 0.029 68.867 68.868 -0.050 0.000 0.877 257 T HN 0.105 nan 8.240 nan 0.000 0.457 258 I N -0.183 120.275 120.570 -0.186 0.000 2.193 258 I HA -0.035 4.135 4.170 -0.000 0.000 0.240 258 I C 1.660 177.480 176.117 -0.494 0.000 1.084 258 I CA 1.570 62.595 61.300 -0.458 0.000 1.365 258 I CB -0.260 37.256 38.000 -0.806 0.000 1.064 258 I HN 0.218 nan 8.210 nan 0.000 0.410 259 F N 0.440 120.413 119.950 0.038 0.000 2.714 259 F HA 0.319 4.846 4.527 -0.000 0.000 0.294 259 F C 1.794 177.672 175.800 0.129 0.000 1.120 259 F CA 0.368 58.419 58.000 0.086 0.000 1.398 259 F CB -0.430 38.607 39.000 0.062 0.000 1.120 259 F HN 0.181 nan 8.300 nan 0.000 0.589 260 G N 2.154 111.067 108.800 0.188 0.000 2.582 260 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.288 260 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.288 260 G C 0.415 175.442 174.900 0.212 0.000 1.247 260 G CA 0.437 45.618 45.100 0.134 0.000 0.972 260 G HN 0.445 nan 8.290 nan 0.000 0.557 261 N N 0.729 119.576 118.700 0.244 0.000 2.376 261 N HA 0.284 5.023 4.740 -0.000 0.000 0.249 261 N C 1.519 177.125 175.510 0.159 0.000 1.140 261 N CA 0.445 53.599 53.050 0.173 0.000 0.870 261 N CB 0.505 39.066 38.487 0.124 0.000 1.124 261 N HN 0.600 nan 8.380 nan 0.000 0.505 262 I N 0.929 121.635 120.570 0.226 0.000 2.423 262 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 262 I C 1.786 177.920 176.117 0.029 0.000 1.151 262 I CA 1.498 62.843 61.300 0.076 0.000 1.421 262 I CB 0.019 38.115 38.000 0.160 0.000 1.079 262 I HN 0.218 nan 8.210 nan 0.000 0.431 263 E N -0.087 120.148 120.200 0.058 0.000 2.152 263 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 263 E C 1.611 178.260 176.600 0.082 0.000 0.983 263 E CA 1.161 57.605 56.400 0.074 0.000 0.818 263 E CB -0.053 29.675 29.700 0.046 0.000 0.758 263 E HN 0.551 nan 8.360 nan 0.000 0.467 264 D N 0.613 121.042 120.400 0.048 0.000 2.123 264 D HA -0.090 4.549 4.640 -0.000 0.000 0.200 264 D C 2.003 178.309 176.300 0.011 0.000 0.976 264 D CA 0.694 54.709 54.000 0.025 0.000 0.831 264 D CB -0.078 40.735 40.800 0.022 0.000 0.974 264 D HN 0.197 nan 8.370 nan 0.000 0.469 265 I N 0.504 121.063 120.570 -0.020 0.000 2.264 265 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 265 I C 2.396 178.536 176.117 0.039 0.000 1.111 265 I CA 0.969 62.231 61.300 -0.064 0.000 1.382 265 I CB -0.250 37.595 38.000 -0.259 0.000 1.060 265 I HN -0.000 nan 8.210 nan 0.000 0.418 266 Y N 2.127 122.362 120.300 -0.109 0.000 2.242 266 Y HA -0.248 4.302 4.550 -0.000 0.000 0.291 266 Y C 2.732 178.596 175.900 -0.059 0.000 1.137 266 Y CA 1.700 59.736 58.100 -0.108 0.000 1.181 266 Y CB -0.510 37.883 38.460 -0.112 0.000 0.989 266 Y HN 0.075 nan 8.280 nan 0.000 0.527 267 R N -0.699 119.739 120.500 -0.104 0.000 2.066 267 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 267 R C 2.172 178.410 176.300 -0.103 0.000 1.131 267 R CA 1.907 57.894 56.100 -0.189 0.000 0.955 267 R CB -1.128 29.113 30.300 -0.099 0.000 0.851 267 R HN 0.399 nan 8.270 nan 0.000 0.432 268 C N 0.787 120.070 119.300 -0.029 0.000 2.429 268 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 268 C C 2.648 177.676 174.990 0.063 0.000 1.262 268 C CA 0.658 59.685 59.018 0.015 0.000 1.733 268 C CB -0.708 27.037 27.740 0.009 0.000 2.010 268 C HN 0.578 nan 8.230 nan 0.000 0.483 269 Q N 1.062 120.914 119.800 0.087 0.000 2.167 269 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 269 Q C 2.168 178.233 176.000 0.108 0.000 0.970 269 Q CA 1.480 57.393 55.803 0.183 0.000 0.855 269 Q CB -0.212 28.642 28.738 0.193 0.000 0.911 269 Q HN 0.569 nan 8.270 nan 0.000 0.438 270 K N -0.869 119.509 120.400 -0.037 0.000 2.097 270 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 270 K C 1.932 178.513 176.600 -0.031 0.000 1.049 270 K CA 1.072 57.306 56.287 -0.089 0.000 0.933 270 K CB -0.152 32.194 32.500 -0.257 0.000 0.717 270 K HN 0.232 nan 8.250 nan 0.000 0.442 271 A N 0.990 123.814 122.820 0.007 0.000 1.873 271 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 271 A C 1.960 179.582 177.584 0.063 0.000 1.186 271 A CA 1.032 53.100 52.037 0.052 0.000 0.616 271 A CB -0.657 18.408 19.000 0.108 0.000 0.823 271 A HN 0.311 nan 8.150 nan 0.000 0.442 272 F N 0.872 120.730 119.950 -0.154 0.000 2.126 272 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 272 F C 2.298 177.965 175.800 -0.223 0.000 1.096 272 F CA 1.758 59.519 58.000 -0.399 0.000 1.255 272 F CB -0.498 38.252 39.000 -0.418 0.000 0.997 272 F HN 0.030 nan 8.300 nan 0.000 0.479 273 V N 0.436 120.267 119.914 -0.139 0.000 2.287 273 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 273 V C 2.474 178.448 176.094 -0.201 0.000 1.053 273 V CA 2.257 64.440 62.300 -0.194 0.000 1.027 273 V CB -0.756 31.042 31.823 -0.043 0.000 0.646 273 V HN 0.222 nan 8.190 nan 0.000 0.447 274 K N 1.143 121.470 120.400 -0.123 0.000 2.063 274 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 274 K C 1.963 178.500 176.600 -0.105 0.000 1.048 274 K CA 1.969 58.203 56.287 -0.088 0.000 0.928 274 K CB -0.756 31.715 32.500 -0.048 0.000 0.713 274 K HN 0.422 nan 8.250 nan 0.000 0.442 275 A N 0.118 122.849 122.820 -0.149 0.000 2.016 275 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 275 A C 2.183 179.643 177.584 -0.207 0.000 1.162 275 A CA 0.950 52.908 52.037 -0.131 0.000 0.662 275 A CB -0.378 18.583 19.000 -0.066 0.000 0.812 275 A HN 0.292 nan 8.150 nan 0.000 0.450 276 L N -0.715 120.281 121.223 -0.378 0.000 2.023 276 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 276 L C 2.555 179.343 176.870 -0.136 0.000 1.073 276 L CA 1.541 56.176 54.840 -0.341 0.000 0.745 276 L CB -0.653 41.101 42.059 -0.508 0.000 0.900 276 L HN 0.466 nan 8.230 nan 0.000 0.435 277 E N -0.320 119.803 120.200 -0.128 0.000 2.160 277 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 277 E C 2.097 178.726 176.600 0.049 0.000 0.991 277 E CA 0.896 57.275 56.400 -0.034 0.000 0.810 277 E CB -0.017 29.649 29.700 -0.056 0.000 0.742 277 E HN 0.442 nan 8.360 nan 0.000 0.466 278 Q N 0.033 119.837 119.800 0.006 0.000 2.369 278 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 278 Q C 1.723 177.748 176.000 0.041 0.000 0.963 278 Q CA 0.674 56.492 55.803 0.025 0.000 0.894 278 Q CB 0.140 28.880 28.738 0.003 0.000 0.965 278 Q HN 0.205 nan 8.270 nan 0.000 0.475 279 R N -0.694 119.836 120.500 0.050 0.000 2.280 279 R HA 0.085 4.425 4.340 -0.000 0.000 0.195 279 R C 0.283 176.652 176.300 0.114 0.000 0.935 279 R CA -0.262 55.874 56.100 0.061 0.000 1.033 279 R CB -0.140 30.191 30.300 0.052 0.000 0.964 279 R HN 0.088 nan 8.270 nan 0.000 0.489 280 F N 2.607 122.540 119.950 -0.027 0.000 2.533 280 F HA 0.051 4.578 4.527 -0.000 0.000 0.378 280 F C 0.514 176.304 175.800 -0.017 0.000 1.070 280 F CA -0.757 57.232 58.000 -0.018 0.000 1.172 280 F CB 0.019 39.007 39.000 -0.019 0.000 1.085 280 F HN -0.120 nan 8.300 nan 0.000 0.552 281 N N 5.719 124.083 118.700 -0.561 0.000 2.663 281 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 281 N C 1.527 176.511 175.510 -0.878 0.000 1.129 281 N CA -0.280 52.450 53.050 -0.534 0.000 0.995 281 N CB 0.207 38.491 38.487 -0.337 0.000 1.324 281 N HN 0.772 nan 8.380 nan 0.000 0.512 282 R N 1.776 121.797 120.500 -0.798 0.000 2.113 282 R HA -0.219 4.120 4.340 -0.000 0.000 0.244 282 R C 1.163 177.285 176.300 -0.296 0.000 1.142 282 R CA 1.788 57.550 56.100 -0.563 0.000 0.953 282 R CB 0.083 30.296 30.300 -0.145 0.000 0.860 282 R HN 0.587 nan 8.270 nan 0.000 0.438 283 E N 0.576 120.653 120.200 -0.205 0.000 2.007 283 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 283 E C 0.503 177.049 176.600 -0.090 0.000 0.999 283 E CA 1.345 57.681 56.400 -0.107 0.000 0.811 283 E CB -0.138 29.515 29.700 -0.079 0.000 0.762 283 E HN 0.369 nan 8.360 nan 0.000 0.450 284 R N 1.129 121.549 120.500 -0.133 0.000 2.575 284 R HA 0.214 4.554 4.340 -0.000 0.000 0.281 284 R C -1.968 174.197 176.300 -0.225 0.000 1.272 284 R CA -1.510 54.545 56.100 -0.075 0.000 1.417 284 R CB 1.044 31.302 30.300 -0.069 0.000 1.121 284 R HN -0.014 nan 8.270 nan 0.000 0.583 285 P HA -0.288 nan 4.420 nan 0.000 0.216 285 P C 1.124 178.411 177.300 -0.023 0.000 1.167 285 P CA 1.485 64.514 63.100 -0.117 0.000 0.914 285 P CB -0.050 31.729 31.700 0.132 0.000 0.793 286 H N -0.810 118.298 119.070 0.063 0.000 2.538 286 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 286 H C 1.456 176.882 175.328 0.164 0.000 1.083 286 H CA 1.013 57.130 56.048 0.115 0.000 1.233 286 H CB -1.380 28.461 29.762 0.132 0.000 1.360 286 H HN 0.234 nan 8.280 nan 0.000 0.571 287 L N 0.726 121.661 121.223 -0.479 0.000 2.529 287 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 287 L C 0.747 177.597 176.870 -0.033 0.000 1.113 287 L CA -0.222 54.458 54.840 -0.266 0.000 0.861 287 L CB 0.057 41.864 42.059 -0.421 0.000 1.012 287 L HN -0.011 nan 8.230 nan 0.000 0.461 288 S N 1.026 116.711 115.700 -0.024 0.000 2.558 288 S HA 0.005 4.475 4.470 -0.000 0.000 0.293 288 S C 0.219 174.884 174.600 0.108 0.000 1.292 288 S CA 0.250 58.479 58.200 0.048 0.000 1.063 288 S CB 0.234 63.515 63.200 0.134 0.000 0.831 288 S HN 0.221 nan 8.310 nan 0.000 0.499 289 E N 2.275 122.535 120.200 0.101 0.000 2.114 289 E HA 0.283 4.632 4.350 -0.000 0.000 0.266 289 E C 0.073 176.737 176.600 0.106 0.000 0.896 289 E CA -0.190 56.277 56.400 0.112 0.000 0.750 289 E CB 0.813 30.577 29.700 0.107 0.000 1.121 289 E HN 0.518 nan 8.360 nan 0.000 0.413 290 L N 1.543 122.837 121.223 0.117 0.000 2.642 290 L HA 0.212 4.552 4.340 -0.000 0.000 0.233 290 L C 2.129 179.168 176.870 0.283 0.000 1.077 290 L CA 0.145 55.098 54.840 0.188 0.000 0.879 290 L CB 0.115 42.309 42.059 0.223 0.000 1.151 290 L HN 0.677 nan 8.230 nan 0.000 0.495 291 G N 0.976 109.873 108.800 0.162 0.000 2.491 291 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 291 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 291 G C 1.748 176.781 174.900 0.223 0.000 1.180 291 G CA 1.122 46.310 45.100 0.148 0.000 0.774 291 G HN 0.404 nan 8.290 nan 0.000 0.562 292 A N -0.423 122.494 122.820 0.163 0.000 1.986 292 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 292 A C 2.589 180.290 177.584 0.196 0.000 1.171 292 A CA 1.975 54.102 52.037 0.151 0.000 0.640 292 A CB -1.166 17.899 19.000 0.108 0.000 0.811 292 A HN 0.540 nan 8.150 nan 0.000 0.451 293 C N -1.852 117.580 119.300 0.220 0.000 2.446 293 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 293 C C 2.403 177.589 174.990 0.326 0.000 1.275 293 C CA 1.015 60.161 59.018 0.213 0.000 1.727 293 C CB -1.567 26.216 27.740 0.072 0.000 2.010 293 C HN 0.597 nan 8.230 nan 0.000 0.486 294 F N 1.001 121.131 119.950 0.301 0.000 2.113 294 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 294 F C 2.238 178.194 175.800 0.259 0.000 1.103 294 F CA 1.551 59.762 58.000 0.351 0.000 1.248 294 F CB -0.669 38.444 39.000 0.188 0.000 0.999 294 F HN 0.124 nan 8.300 nan 0.000 0.475 295 L N -0.161 121.272 121.223 0.351 0.000 2.081 295 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 295 L C 2.006 178.973 176.870 0.161 0.000 1.080 295 L CA 1.614 56.584 54.840 0.216 0.000 0.754 295 L CB -0.717 41.433 42.059 0.152 0.000 0.893 295 L HN 0.252 nan 8.230 nan 0.000 0.433 296 E N -1.449 118.858 120.200 0.179 0.000 2.418 296 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 296 E C 1.139 177.713 176.600 -0.044 0.000 1.026 296 E CA 0.457 56.908 56.400 0.085 0.000 0.862 296 E CB 0.056 29.820 29.700 0.107 0.000 0.799 296 E HN 0.607 nan 8.360 nan 0.000 0.518 297 H N -0.169 118.849 119.070 -0.086 0.000 2.592 297 H HA 0.110 4.666 4.556 -0.000 0.000 0.279 297 H C 1.486 176.602 175.328 -0.354 0.000 1.089 297 H CA -0.153 55.700 56.048 -0.325 0.000 1.150 297 H CB 0.648 30.006 29.762 -0.674 0.000 1.575 297 H HN 0.200 nan 8.280 nan 0.000 0.547 298 Q N 1.611 121.416 119.800 0.007 0.000 1.991 298 Q HA -0.259 4.081 4.340 -0.000 0.000 0.213 298 Q C 2.397 178.420 176.000 0.038 0.000 1.022 298 Q CA 2.553 58.417 55.803 0.101 0.000 0.877 298 Q CB -0.012 28.785 28.738 0.098 0.000 0.970 298 Q HN 0.469 nan 8.270 nan 0.000 0.414 299 A N 0.613 123.424 122.820 -0.015 0.000 1.927 299 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 299 A C 1.588 179.154 177.584 -0.029 0.000 1.185 299 A CA 2.338 54.368 52.037 -0.012 0.000 0.639 299 A CB -1.104 17.874 19.000 -0.037 0.000 0.820 299 A HN 0.705 nan 8.150 nan 0.000 0.451 300 D N -0.913 119.401 120.400 -0.143 0.000 2.149 300 D HA -0.156 4.483 4.640 -0.000 0.000 0.198 300 D C 1.375 177.631 176.300 -0.072 0.000 0.990 300 D CA 1.372 55.266 54.000 -0.176 0.000 0.839 300 D CB -0.400 40.209 40.800 -0.319 0.000 0.948 300 D HN 0.635 nan 8.370 nan 0.000 0.460 301 F N 0.650 120.637 119.950 0.062 0.000 2.661 301 F HA -0.021 4.505 4.527 -0.000 0.000 0.298 301 F C 2.273 178.188 175.800 0.191 0.000 1.137 301 F CA 0.015 58.079 58.000 0.107 0.000 1.454 301 F CB 0.135 39.080 39.000 -0.093 0.000 1.103 301 F HN -0.134 nan 8.300 nan 0.000 0.577 302 Q N 0.703 120.662 119.800 0.266 0.000 2.291 302 Q HA -0.121 4.218 4.340 -0.000 0.000 0.205 302 Q C 2.252 178.385 176.000 0.221 0.000 0.970 302 Q CA 1.102 57.028 55.803 0.206 0.000 0.876 302 Q CB -0.422 28.389 28.738 0.121 0.000 0.935 302 Q HN 0.666 nan 8.270 nan 0.000 0.455 303 I N -3.724 116.981 120.570 0.226 0.000 3.176 303 I HA -0.142 4.028 4.170 -0.000 0.000 0.275 303 I C 1.283 177.518 176.117 0.197 0.000 1.298 303 I CA 0.721 62.121 61.300 0.168 0.000 1.445 303 I CB -0.475 37.580 38.000 0.092 0.000 1.075 303 I HN -0.112 nan 8.210 nan 0.000 0.482 304 Y N 1.441 121.853 120.300 0.186 0.000 2.373 304 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 304 Y C 2.937 178.960 175.900 0.205 0.000 1.129 304 Y CA 1.302 59.533 58.100 0.218 0.000 1.226 304 Y CB -0.390 38.197 38.460 0.212 0.000 1.000 304 Y HN 0.206 nan 8.280 nan 0.000 0.549 305 S N -0.262 115.608 115.700 0.283 0.000 2.359 305 S HA -0.262 4.207 4.470 -0.000 0.000 0.224 305 S C 2.087 176.772 174.600 0.142 0.000 1.035 305 S CA 1.600 59.910 58.200 0.183 0.000 1.018 305 S CB -0.257 63.024 63.200 0.135 0.000 0.876 305 S HN 0.567 nan 8.310 nan 0.000 0.448 306 E N -0.589 119.691 120.200 0.132 0.000 2.038 306 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 306 E C 1.936 178.588 176.600 0.087 0.000 1.000 306 E CA 1.343 57.798 56.400 0.093 0.000 0.803 306 E CB -0.292 29.462 29.700 0.089 0.000 0.750 306 E HN 0.630 nan 8.360 nan 0.000 0.448 307 Y N 0.966 121.288 120.300 0.036 0.000 2.053 307 Y HA -0.329 4.221 4.550 -0.000 0.000 0.277 307 Y C 2.502 178.440 175.900 0.063 0.000 1.159 307 Y CA 2.082 60.199 58.100 0.028 0.000 1.125 307 Y CB -0.639 37.794 38.460 -0.043 0.000 0.969 307 Y HN 0.204 nan 8.280 nan 0.000 0.492 308 C N 0.609 120.007 119.300 0.163 0.000 2.422 308 C HA -0.159 4.300 4.460 -0.000 0.000 0.279 308 C C 2.510 177.515 174.990 0.024 0.000 1.305 308 C CA 1.130 60.209 59.018 0.102 0.000 1.757 308 C CB -1.388 26.457 27.740 0.175 0.000 1.962 308 C HN 0.611 nan 8.230 nan 0.000 0.499 309 N N 1.309 120.021 118.700 0.020 0.000 2.188 309 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 309 N C 1.461 176.945 175.510 -0.042 0.000 1.018 309 N CA 1.330 54.378 53.050 -0.003 0.000 0.858 309 N CB -0.626 37.868 38.487 0.012 0.000 0.989 309 N HN 0.617 nan 8.380 nan 0.000 0.426 310 N N -0.005 118.645 118.700 -0.082 0.000 2.422 310 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 310 N C 1.545 176.963 175.510 -0.152 0.000 1.080 310 N CA 0.335 53.316 53.050 -0.115 0.000 0.893 310 N CB -0.110 38.302 38.487 -0.124 0.000 0.973 310 N HN 0.337 nan 8.380 nan 0.000 0.456 311 H N 0.200 119.095 119.070 -0.292 0.000 2.352 311 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 311 H C -0.888 174.332 175.328 -0.180 0.000 1.097 311 H CA 1.469 57.344 56.048 -0.287 0.000 1.311 311 H CB -0.414 29.202 29.762 -0.244 0.000 1.377 311 H HN 0.302 nan 8.280 nan 0.000 0.504 312 P HA -0.121 nan 4.420 nan 0.000 0.216 312 P C 1.291 178.450 177.300 -0.234 0.000 1.150 312 P CA 1.369 64.317 63.100 -0.253 0.000 0.837 312 P CB -0.000 31.615 31.700 -0.141 0.000 0.786 313 N N -0.494 118.097 118.700 -0.181 0.000 2.166 313 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 313 N C 1.711 177.114 175.510 -0.178 0.000 1.019 313 N CA 1.504 54.464 53.050 -0.152 0.000 0.856 313 N CB -0.809 37.610 38.487 -0.114 0.000 0.993 313 N HN 0.069 nan 8.380 nan 0.000 0.426 314 A N 1.009 123.697 122.820 -0.220 0.000 1.902 314 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 314 A C 2.688 180.130 177.584 -0.236 0.000 1.181 314 A CA 1.233 53.136 52.037 -0.223 0.000 0.623 314 A CB -0.998 17.875 19.000 -0.211 0.000 0.818 314 A HN 0.425 nan 8.150 nan 0.000 0.443 315 C N -1.304 117.805 119.300 -0.318 0.000 2.429 315 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 315 C C 2.730 177.618 174.990 -0.170 0.000 1.262 315 C CA 1.027 59.888 59.018 -0.261 0.000 1.733 315 C CB -1.311 26.230 27.740 -0.331 0.000 2.010 315 C HN 0.462 nan 8.230 nan 0.000 0.483 316 V N 0.842 120.659 119.914 -0.163 0.000 2.295 316 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 316 V C 2.577 178.604 176.094 -0.112 0.000 1.049 316 V CA 2.392 64.620 62.300 -0.121 0.000 1.024 316 V CB -0.690 31.066 31.823 -0.112 0.000 0.648 316 V HN 0.500 nan 8.190 nan 0.000 0.447 317 E N 0.296 120.423 120.200 -0.121 0.000 2.110 317 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 317 E C 2.026 178.565 176.600 -0.103 0.000 0.988 317 E CA 1.421 57.752 56.400 -0.115 0.000 0.804 317 E CB -0.377 29.256 29.700 -0.111 0.000 0.745 317 E HN 0.547 nan 8.360 nan 0.000 0.458 318 L N -0.189 120.975 121.223 -0.098 0.000 1.994 318 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 318 L C 2.621 179.472 176.870 -0.032 0.000 1.071 318 L CA 1.478 56.285 54.840 -0.054 0.000 0.745 318 L CB -0.779 41.224 42.059 -0.094 0.000 0.892 318 L HN 0.202 nan 8.230 nan 0.000 0.431 319 S N -0.154 115.513 115.700 -0.054 0.000 2.368 319 S HA -0.322 4.147 4.470 -0.000 0.000 0.226 319 S C 2.184 176.760 174.600 -0.039 0.000 1.044 319 S CA 2.013 60.190 58.200 -0.038 0.000 1.062 319 S CB -0.260 62.910 63.200 -0.051 0.000 0.931 319 S HN 0.308 nan 8.310 nan 0.000 0.440 320 R N 0.295 120.754 120.500 -0.069 0.000 2.103 320 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 320 R C 2.451 178.687 176.300 -0.107 0.000 1.132 320 R CA 2.160 58.206 56.100 -0.091 0.000 0.925 320 R CB -0.642 29.586 30.300 -0.120 0.000 0.842 320 R HN 0.514 nan 8.270 nan 0.000 0.430 321 L N 0.008 121.142 121.223 -0.149 0.000 2.127 321 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 321 L C 2.430 179.303 176.870 0.006 0.000 1.089 321 L CA 1.640 56.354 54.840 -0.210 0.000 0.757 321 L CB -0.671 41.245 42.059 -0.238 0.000 0.899 321 L HN 0.353 nan 8.230 nan 0.000 0.434 322 T N -0.198 114.393 114.554 0.062 0.000 2.778 322 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 322 T C 1.570 176.317 174.700 0.079 0.000 1.050 322 T CA 1.312 63.480 62.100 0.113 0.000 1.137 322 T CB -0.158 68.757 68.868 0.079 0.000 0.860 322 T HN 0.383 nan 8.240 nan 0.000 0.468 323 K N 0.786 121.203 120.400 0.027 0.000 2.505 323 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 323 K C -0.115 176.490 176.600 0.008 0.000 1.025 323 K CA 0.272 56.568 56.287 0.014 0.000 1.086 323 K CB 0.063 32.557 32.500 -0.010 0.000 0.840 323 K HN 0.329 nan 8.250 nan 0.000 0.514 324 L N 1.290 122.530 121.223 0.028 0.000 2.353 324 L HA 0.157 4.496 4.340 -0.000 0.000 0.270 324 L C 1.491 178.361 176.870 -0.001 0.000 1.003 324 L CA -0.525 54.334 54.840 0.032 0.000 0.862 324 L CB 1.559 43.677 42.059 0.097 0.000 1.221 324 L HN 0.067 nan 8.230 nan 0.000 0.430 325 S N 3.286 118.911 115.700 -0.126 0.000 2.393 325 S HA -0.330 4.140 4.470 -0.000 0.000 0.234 325 S C 1.770 175.955 174.600 -0.692 0.000 1.064 325 S CA 2.191 60.145 58.200 -0.410 0.000 1.088 325 S CB -0.290 62.626 63.200 -0.473 0.000 0.939 325 S HN 0.819 nan 8.310 nan 0.000 0.448 326 K N -0.205 119.920 120.400 -0.458 0.000 2.152 326 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 326 K C 1.863 178.257 176.600 -0.343 0.000 1.048 326 K CA 1.719 57.751 56.287 -0.426 0.000 0.933 326 K CB -0.640 31.633 32.500 -0.379 0.000 0.721 326 K HN 0.559 nan 8.250 nan 0.000 0.447 327 Y N 1.279 121.460 120.300 -0.199 0.000 2.365 327 Y HA -0.048 4.501 4.550 -0.000 0.000 0.293 327 Y C 2.455 178.360 175.900 0.007 0.000 1.119 327 Y CA 0.420 58.402 58.100 -0.197 0.000 1.203 327 Y CB 0.022 38.335 38.460 -0.244 0.000 1.026 327 Y HN -0.185 nan 8.280 nan 0.000 0.549 328 V N -0.539 119.525 119.914 0.249 0.000 2.343 328 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 328 V C 1.850 178.249 176.094 0.508 0.000 1.051 328 V CA 1.912 64.446 62.300 0.390 0.000 1.036 328 V CB -0.760 31.259 31.823 0.327 0.000 0.654 328 V HN 0.502 nan 8.190 nan 0.000 0.451 329 Y N -1.324 119.073 120.300 0.162 0.000 2.133 329 Y HA -0.261 4.288 4.550 -0.000 0.000 0.287 329 Y C 2.456 178.445 175.900 0.147 0.000 1.134 329 Y CA 1.519 59.696 58.100 0.129 0.000 1.133 329 Y CB -0.473 38.034 38.460 0.078 0.000 0.987 329 Y HN 0.310 nan 8.280 nan 0.000 0.502 330 F N 0.404 120.454 119.950 0.166 0.000 2.120 330 F HA -0.310 4.217 4.527 -0.000 0.000 0.300 330 F C 1.883 177.832 175.800 0.249 0.000 1.095 330 F CA 1.543 59.598 58.000 0.092 0.000 1.249 330 F CB -0.859 38.079 39.000 -0.104 0.000 0.995 330 F HN -0.041 nan 8.300 nan 0.000 0.480 331 F N 0.338 120.506 119.950 0.362 0.000 2.234 331 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 331 F C 2.640 178.564 175.800 0.207 0.000 1.087 331 F CA 1.008 59.195 58.000 0.311 0.000 1.340 331 F CB -0.352 38.890 39.000 0.404 0.000 1.031 331 F HN 0.094 nan 8.300 nan 0.000 0.500 332 E N 0.774 121.190 120.200 0.361 0.000 2.072 332 E HA -0.174 4.175 4.350 -0.000 0.000 0.190 332 E C 2.319 178.981 176.600 0.104 0.000 0.982 332 E CA 0.864 57.398 56.400 0.222 0.000 0.803 332 E CB -0.061 29.741 29.700 0.170 0.000 0.755 332 E HN 0.317 nan 8.360 nan 0.000 0.453 333 A N 0.639 123.485 122.820 0.044 0.000 1.978 333 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 333 A C 2.480 179.999 177.584 -0.108 0.000 1.170 333 A CA 1.356 53.365 52.037 -0.046 0.000 0.636 333 A CB -0.951 18.004 19.000 -0.076 0.000 0.810 333 A HN 0.462 nan 8.150 nan 0.000 0.448 334 C N -1.121 118.094 119.300 -0.140 0.000 2.432 334 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 334 C C 2.908 177.794 174.990 -0.172 0.000 1.249 334 C CA 1.194 60.104 59.018 -0.180 0.000 1.725 334 C CB -1.204 26.505 27.740 -0.051 0.000 2.028 334 C HN 0.624 nan 8.230 nan 0.000 0.477 335 R N -0.136 120.324 120.500 -0.065 0.000 2.090 335 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 335 R C 1.757 178.036 176.300 -0.036 0.000 1.110 335 R CA 0.851 56.918 56.100 -0.054 0.000 0.973 335 R CB -0.478 29.869 30.300 0.079 0.000 0.869 335 R HN 0.344 nan 8.270 nan 0.000 0.440 336 L N 0.874 122.086 121.223 -0.019 0.000 2.633 336 L HA -0.030 4.310 4.340 -0.000 0.000 0.235 336 L C 1.237 178.086 176.870 -0.036 0.000 1.163 336 L CA 1.269 56.099 54.840 -0.017 0.000 0.859 336 L CB 0.130 42.182 42.059 -0.010 0.000 0.973 336 L HN 0.175 nan 8.230 nan 0.000 0.451 337 L N -2.679 118.507 121.223 -0.062 0.000 2.902 337 L HA 0.162 4.502 4.340 -0.000 0.000 0.254 337 L C 1.648 178.470 176.870 -0.079 0.000 1.115 337 L CA 0.039 54.840 54.840 -0.065 0.000 0.947 337 L CB 0.122 42.136 42.059 -0.074 0.000 1.369 337 L HN 0.135 nan 8.230 nan 0.000 0.538 338 Q N 1.200 120.934 119.800 -0.110 0.000 2.356 338 Q HA 0.071 4.411 4.340 -0.000 0.000 0.205 338 Q C 0.456 176.410 176.000 -0.076 0.000 0.901 338 Q CA 0.200 55.929 55.803 -0.123 0.000 0.938 338 Q CB 0.344 28.951 28.738 -0.219 0.000 1.081 338 Q HN 0.114 nan 8.270 nan 0.000 0.517 342 D N 5.914 126.332 120.400 0.031 0.000 2.517 342 D HA 0.531 5.170 4.640 -0.000 0.000 0.220 342 D C -0.803 175.452 176.300 -0.074 0.000 1.158 342 D CA 0.430 54.435 54.000 0.007 0.000 0.992 342 D CB 0.226 41.040 40.800 0.023 0.000 1.058 342 D HN 0.296 nan 8.370 nan 0.000 0.516 343 I N 0.658 121.125 120.570 -0.172 0.000 2.994 343 I HA 0.125 4.295 4.170 -0.000 0.000 0.306 343 I C 0.550 176.562 176.117 -0.175 0.000 1.195 343 I CA -0.874 60.248 61.300 -0.296 0.000 1.001 343 I CB 2.277 39.879 38.000 -0.664 0.000 1.244 343 I HN 0.090 nan 8.210 nan 0.000 0.437 344 S N 3.080 118.728 115.700 -0.086 0.000 2.645 344 S HA 0.211 4.681 4.470 -0.000 0.000 0.266 344 S C 0.718 175.395 174.600 0.128 0.000 1.258 344 S CA -0.580 57.650 58.200 0.049 0.000 0.990 344 S CB 1.206 64.426 63.200 0.033 0.000 0.967 344 S HN 0.599 nan 8.310 nan 0.000 0.556 345 L N 0.618 121.900 121.223 0.099 0.000 2.127 345 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 345 L C 1.719 178.610 176.870 0.034 0.000 1.089 345 L CA 1.802 56.628 54.840 -0.022 0.000 0.757 345 L CB -1.381 40.346 42.059 -0.555 0.000 0.899 345 L HN 0.780 nan 8.230 nan 0.000 0.434 346 D N -0.801 119.608 120.400 0.015 0.000 2.183 346 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 346 D C 1.962 178.320 176.300 0.095 0.000 0.969 346 D CA 1.256 55.287 54.000 0.050 0.000 0.842 346 D CB 0.086 40.905 40.800 0.032 0.000 0.957 346 D HN 0.539 nan 8.370 nan 0.000 0.484 347 G N 0.394 109.215 108.800 0.036 0.000 2.404 347 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.215 347 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.215 347 G C 1.519 176.419 174.900 0.000 0.000 1.174 347 G CA 0.051 45.133 45.100 -0.030 0.000 0.780 347 G HN 0.186 nan 8.290 nan 0.000 0.537 348 F N 0.818 120.773 119.950 0.009 0.000 2.065 348 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 348 F C 2.605 178.452 175.800 0.079 0.000 1.112 348 F CA 0.884 58.895 58.000 0.019 0.000 1.212 348 F CB -0.219 38.839 39.000 0.097 0.000 0.975 348 F HN -0.005 nan 8.300 nan 0.000 0.476 349 L N -0.317 121.104 121.223 0.330 0.000 2.450 349 L HA -0.204 4.136 4.340 -0.000 0.000 0.224 349 L C 2.054 179.091 176.870 0.278 0.000 1.149 349 L CA 0.605 55.644 54.840 0.331 0.000 0.816 349 L CB -0.457 41.785 42.059 0.304 0.000 0.932 349 L HN 0.316 nan 8.230 nan 0.000 0.449 350 L N -0.548 120.795 121.223 0.199 0.000 2.477 350 L HA -0.061 4.279 4.340 -0.000 0.000 0.220 350 L C 2.646 179.601 176.870 0.142 0.000 1.106 350 L CA 0.750 55.657 54.840 0.112 0.000 0.851 350 L CB -0.200 41.971 42.059 0.186 0.000 0.994 350 L HN 0.419 nan 8.230 nan 0.000 0.462 351 T N -1.957 112.681 114.554 0.140 0.000 2.699 351 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 351 T C -0.534 174.244 174.700 0.130 0.000 1.036 351 T CA 0.963 63.140 62.100 0.128 0.000 1.147 351 T CB -1.683 67.320 68.868 0.226 0.000 0.862 351 T HN 0.170 nan 8.240 nan 0.000 0.446 352 P HA 0.044 nan 4.420 nan 0.000 0.217 352 P C 1.800 179.255 177.300 0.259 0.000 1.150 352 P CA 0.529 63.762 63.100 0.222 0.000 0.832 352 P CB -0.278 31.248 31.700 -0.290 0.000 0.787 353 V N -0.204 119.845 119.914 0.225 0.000 2.427 353 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 353 V C 2.400 178.711 176.094 0.363 0.000 1.051 353 V CA 1.759 64.234 62.300 0.293 0.000 1.048 353 V CB -1.450 30.470 31.823 0.163 0.000 0.666 353 V HN 0.181 nan 8.190 nan 0.000 0.456 354 Q N 0.159 120.093 119.800 0.223 0.000 2.049 354 Q HA -0.209 4.130 4.340 -0.000 0.000 0.198 354 Q C 2.311 178.102 176.000 -0.348 0.000 0.971 354 Q CA 1.436 57.125 55.803 -0.190 0.000 0.833 354 Q CB -0.283 28.253 28.738 -0.336 0.000 0.896 354 Q HN 0.435 nan 8.270 nan 0.000 0.434 355 K N 1.480 121.640 120.400 -0.400 0.000 2.020 355 K HA -0.195 4.124 4.320 -0.000 0.000 0.212 355 K C 1.797 177.891 176.600 -0.844 0.000 1.050 355 K CA 1.265 57.110 56.287 -0.737 0.000 0.929 355 K CB -0.606 31.245 32.500 -1.081 0.000 0.714 355 K HN 0.151 nan 8.250 nan 0.000 0.443 356 I N 0.209 120.464 120.570 -0.526 0.000 2.264 356 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 356 I C 1.623 177.596 176.117 -0.239 0.000 1.111 356 I CA 1.456 62.500 61.300 -0.427 0.000 1.382 356 I CB -0.261 37.503 38.000 -0.394 0.000 1.060 356 I HN 0.282 nan 8.210 nan 0.000 0.418 357 C N 0.047 119.243 119.300 -0.174 0.000 2.481 357 C HA -0.004 4.456 4.460 -0.000 0.000 0.275 357 C C 2.585 177.429 174.990 -0.243 0.000 1.419 357 C CA 0.481 59.426 59.018 -0.122 0.000 1.773 357 C CB -1.231 26.521 27.740 0.020 0.000 1.862 357 C HN 0.498 nan 8.230 nan 0.000 0.530 358 K N -0.068 120.112 120.400 -0.368 0.000 2.098 358 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 358 K C 1.683 178.131 176.600 -0.253 0.000 1.051 358 K CA 0.960 57.033 56.287 -0.357 0.000 0.957 358 K CB -0.341 31.896 32.500 -0.440 0.000 0.738 358 K HN 0.535 nan 8.250 nan 0.000 0.447 359 Y N 0.791 120.949 120.300 -0.236 0.000 2.096 359 Y HA -0.262 4.288 4.550 -0.000 0.000 0.276 359 Y C -0.748 175.002 175.900 -0.251 0.000 1.209 359 Y CA 1.443 59.400 58.100 -0.238 0.000 1.137 359 Y CB -1.106 37.166 38.460 -0.313 0.000 0.956 359 Y HN 0.304 nan 8.280 nan 0.000 0.506 360 P HA -0.161 nan 4.420 nan 0.000 0.222 360 P C 1.159 178.389 177.300 -0.117 0.000 1.147 360 P CA 1.419 64.451 63.100 -0.114 0.000 0.790 360 P CB -0.068 31.571 31.700 -0.102 0.000 0.780 361 L N -1.276 119.878 121.223 -0.115 0.000 2.095 361 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 361 L C 2.578 179.392 176.870 -0.094 0.000 1.080 361 L CA 1.316 56.091 54.840 -0.109 0.000 0.759 361 L CB -0.897 41.089 42.059 -0.122 0.000 0.914 361 L HN -0.022 nan 8.230 nan 0.000 0.439 362 Q N 0.270 120.019 119.800 -0.085 0.000 2.020 362 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 362 Q C 2.368 178.307 176.000 -0.102 0.000 0.982 362 Q CA 1.419 57.187 55.803 -0.058 0.000 0.838 362 Q CB -0.195 28.541 28.738 -0.003 0.000 0.899 362 Q HN 0.455 nan 8.270 nan 0.000 0.423 363 L N 0.159 121.271 121.223 -0.185 0.000 2.191 363 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 363 L C 2.413 179.174 176.870 -0.183 0.000 1.103 363 L CA 0.838 55.523 54.840 -0.259 0.000 0.769 363 L CB -0.521 41.311 42.059 -0.378 0.000 0.908 363 L HN 0.233 nan 8.230 nan 0.000 0.438 364 A N -0.414 122.318 122.820 -0.147 0.000 1.897 364 A HA -0.213 4.106 4.320 -0.000 0.000 0.215 364 A C 2.280 179.790 177.584 -0.123 0.000 1.181 364 A CA 1.496 53.455 52.037 -0.130 0.000 0.620 364 A CB -0.369 18.564 19.000 -0.113 0.000 0.821 364 A HN 0.417 nan 8.150 nan 0.000 0.443 365 E N -0.753 119.395 120.200 -0.087 0.000 2.274 365 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 365 E C 1.806 178.399 176.600 -0.011 0.000 0.996 365 E CA 0.704 57.071 56.400 -0.055 0.000 0.840 365 E CB -0.071 29.654 29.700 0.041 0.000 0.772 365 E HN 0.456 nan 8.360 nan 0.000 0.491 366 L N 0.723 121.932 121.223 -0.022 0.000 2.027 366 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 366 L C 2.144 178.993 176.870 -0.034 0.000 1.074 366 L CA 1.321 56.163 54.840 0.003 0.000 0.745 366 L CB -0.615 41.410 42.059 -0.057 0.000 0.898 366 L HN 0.209 nan 8.230 nan 0.000 0.433 367 L N 0.116 121.276 121.223 -0.104 0.000 2.046 367 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 367 L C 2.596 179.424 176.870 -0.070 0.000 1.077 367 L CA 2.022 56.798 54.840 -0.106 0.000 0.747 367 L CB -0.792 41.166 42.059 -0.169 0.000 0.896 367 L HN 0.388 nan 8.230 nan 0.000 0.432 368 K N -1.495 118.782 120.400 -0.205 0.000 2.281 368 K HA -0.216 4.104 4.320 -0.000 0.000 0.203 368 K C 0.801 177.088 176.600 -0.523 0.000 1.046 368 K CA 1.695 57.740 56.287 -0.404 0.000 0.938 368 K CB -0.155 31.961 32.500 -0.640 0.000 0.737 368 K HN 0.509 nan 8.250 nan 0.000 0.458 369 Y N -0.197 120.144 120.300 0.067 0.000 2.636 369 Y HA 0.174 4.724 4.550 -0.000 0.000 0.260 369 Y C -0.207 175.788 175.900 0.158 0.000 1.177 369 Y CA -0.724 57.434 58.100 0.098 0.000 1.209 369 Y CB 1.292 39.795 38.460 0.072 0.000 1.166 369 Y HN -0.186 nan 8.280 nan 0.000 0.531 370 T N 0.597 115.288 114.554 0.230 0.000 2.767 370 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 370 T C -0.283 174.649 174.700 0.387 0.000 0.973 370 T CA -0.601 61.631 62.100 0.220 0.000 0.996 370 T CB 0.151 69.070 68.868 0.085 0.000 0.927 370 T HN 0.286 nan 8.240 nan 0.000 0.456 371 H N 4.254 123.455 119.070 0.219 0.000 3.038 371 H HA -0.002 4.554 4.556 -0.000 0.000 0.338 371 H C -1.173 174.120 175.328 -0.059 0.000 1.041 371 H CA -1.680 54.438 56.048 0.118 0.000 1.394 371 H CB 0.476 30.329 29.762 0.152 0.000 1.357 371 H HN 0.429 nan 8.280 nan 0.000 0.600 372 P HA -0.173 nan 4.420 nan 0.000 0.223 372 P C 0.026 176.947 177.300 -0.632 0.000 1.144 372 P CA 1.398 64.098 63.100 -0.667 0.000 0.783 372 P CB 0.331 31.818 31.700 -0.355 0.000 0.771 373 Q N -1.321 118.372 119.800 -0.178 0.000 2.144 373 Q HA 0.138 4.478 4.340 -0.000 0.000 0.305 373 Q C 0.157 176.207 176.000 0.083 0.000 0.876 373 Q CA -0.370 55.401 55.803 -0.054 0.000 1.130 373 Q CB 0.348 29.067 28.738 -0.033 0.000 1.267 373 Q HN 0.334 nan 8.270 nan 0.000 0.433 374 H N 0.908 120.005 119.070 0.044 0.000 2.551 374 H HA 0.244 4.800 4.556 -0.000 0.000 0.358 374 H C 0.879 176.246 175.328 0.065 0.000 1.151 374 H CA 0.372 56.425 56.048 0.009 0.000 1.374 374 H CB 1.026 30.759 29.762 -0.048 0.000 1.473 374 H HN 0.182 nan 8.280 nan 0.000 0.574 375 R N 1.061 121.609 120.500 0.081 0.000 2.091 375 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 375 R C 1.276 177.740 176.300 0.272 0.000 1.136 375 R CA 1.820 58.001 56.100 0.135 0.000 0.959 375 R CB -0.015 30.297 30.300 0.019 0.000 0.856 375 R HN 0.595 nan 8.270 nan 0.000 0.437 376 D N -0.282 120.425 120.400 0.511 0.000 2.234 376 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 376 D C 1.434 177.798 176.300 0.107 0.000 0.962 376 D CA 0.367 54.490 54.000 0.206 0.000 0.855 376 D CB -0.018 40.783 40.800 0.002 0.000 0.951 376 D HN 0.028 nan 8.370 nan 0.000 0.500 377 F N 1.757 121.735 119.950 0.048 0.000 2.045 377 F HA -0.294 4.232 4.527 -0.000 0.000 0.297 377 F C 2.198 178.005 175.800 0.012 0.000 1.114 377 F CA 1.923 59.930 58.000 0.011 0.000 1.207 377 F CB -0.106 38.929 39.000 0.059 0.000 0.964 377 F HN -0.159 nan 8.300 nan 0.000 0.486 378 K N -0.085 120.403 120.400 0.148 0.000 2.020 378 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 378 K C 1.861 178.405 176.600 -0.094 0.000 1.050 378 K CA 1.949 58.251 56.287 0.024 0.000 0.929 378 K CB -0.447 32.128 32.500 0.125 0.000 0.714 378 K HN 0.329 nan 8.250 nan 0.000 0.443 379 D N 0.200 120.582 120.400 -0.029 0.000 2.097 379 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 379 D C 1.997 178.252 176.300 -0.075 0.000 0.989 379 D CA 0.948 54.937 54.000 -0.019 0.000 0.827 379 D CB -0.355 40.468 40.800 0.039 0.000 0.966 379 D HN -0.028 nan 8.370 nan 0.000 0.456 380 V N 1.150 120.981 119.914 -0.139 0.000 2.287 380 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 380 V C 2.484 178.431 176.094 -0.244 0.000 1.053 380 V CA 1.880 64.061 62.300 -0.198 0.000 1.027 380 V CB -0.482 31.197 31.823 -0.240 0.000 0.646 380 V HN 0.232 nan 8.190 nan 0.000 0.447 381 E N -0.211 119.774 120.200 -0.358 0.000 2.160 381 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 381 E C 2.162 178.665 176.600 -0.162 0.000 0.991 381 E CA 1.352 57.554 56.400 -0.330 0.000 0.810 381 E CB -0.147 29.252 29.700 -0.500 0.000 0.742 381 E HN 0.610 nan 8.360 nan 0.000 0.466 382 A N 0.956 123.702 122.820 -0.123 0.000 1.874 382 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 382 A C 2.386 179.978 177.584 0.013 0.000 1.189 382 A CA 1.316 53.329 52.037 -0.039 0.000 0.615 382 A CB -0.672 18.313 19.000 -0.025 0.000 0.830 382 A HN 0.371 nan 8.150 nan 0.000 0.443 383 A N -0.249 122.560 122.820 -0.019 0.000 1.908 383 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 383 A C 2.150 179.683 177.584 -0.085 0.000 1.181 383 A CA 1.864 53.895 52.037 -0.011 0.000 0.627 383 A CB -0.684 18.284 19.000 -0.054 0.000 0.818 383 A HN 0.704 nan 8.150 nan 0.000 0.445 384 L N -0.761 120.385 121.223 -0.128 0.000 1.994 384 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 384 L C 2.393 179.229 176.870 -0.057 0.000 1.071 384 L CA 2.986 57.746 54.840 -0.133 0.000 0.745 384 L CB -0.961 41.013 42.059 -0.141 0.000 0.892 384 L HN 0.644 nan 8.230 nan 0.000 0.431 385 H N 0.028 119.040 119.070 -0.095 0.000 2.319 385 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 385 H C 1.256 176.560 175.328 -0.041 0.000 1.097 385 H CA 1.192 57.204 56.048 -0.061 0.000 1.285 385 H CB -0.331 29.402 29.762 -0.049 0.000 1.368 385 H HN 0.547 nan 8.280 nan 0.000 0.495 389 N N 1.646 120.248 118.700 -0.164 0.000 2.192 389 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 389 N C 1.735 177.214 175.510 -0.052 0.000 1.013 389 N CA 1.575 54.552 53.050 -0.122 0.000 0.863 389 N CB -0.039 38.361 38.487 -0.144 0.000 0.990 389 N HN -0.007 nan 8.380 nan 0.000 0.430 390 V N 1.305 121.195 119.914 -0.039 0.000 2.346 390 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 390 V C 2.470 178.567 176.094 0.006 0.000 1.037 390 V CA 1.495 63.796 62.300 0.002 0.000 1.029 390 V CB -0.779 31.051 31.823 0.013 0.000 0.663 390 V HN 0.258 nan 8.190 nan 0.000 0.454 391 A N -0.810 121.998 122.820 -0.020 0.000 1.969 391 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 391 A C 2.163 179.759 177.584 0.020 0.000 1.169 391 A CA 1.589 53.627 52.037 0.003 0.000 0.635 391 A CB -0.416 18.569 19.000 -0.024 0.000 0.810 391 A HN 0.608 nan 8.150 nan 0.000 0.445 392 Q N -0.428 119.370 119.800 -0.003 0.000 2.084 392 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 392 Q C 2.078 178.085 176.000 0.012 0.000 0.978 392 Q CA 1.541 57.345 55.803 0.001 0.000 0.844 392 Q CB -0.334 28.391 28.738 -0.021 0.000 0.898 392 Q HN 0.699 nan 8.270 nan 0.000 0.426 393 L N 0.170 121.401 121.223 0.013 0.000 2.005 393 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 393 L C 2.373 179.259 176.870 0.027 0.000 1.072 393 L CA 0.939 55.791 54.840 0.019 0.000 0.744 393 L CB -0.448 41.626 42.059 0.025 0.000 0.895 393 L HN 0.232 nan 8.230 nan 0.000 0.433 394 I N 0.252 120.848 120.570 0.043 0.000 2.151 394 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 394 I C 2.336 178.462 176.117 0.016 0.000 1.080 394 I CA 1.894 63.224 61.300 0.050 0.000 1.339 394 I CB -0.447 37.608 38.000 0.092 0.000 1.039 394 I HN 0.395 nan 8.210 nan 0.000 0.409 395 N N 0.858 119.578 118.700 0.034 0.000 2.142 395 N HA -0.255 4.485 4.740 -0.000 0.000 0.186 395 N C 1.782 177.289 175.510 -0.004 0.000 1.023 395 N CA 1.500 54.566 53.050 0.027 0.000 0.852 395 N CB -0.044 38.501 38.487 0.097 0.000 0.998 395 N HN 0.232 nan 8.380 nan 0.000 0.424 396 E N 0.773 120.977 120.200 0.007 0.000 2.085 396 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 396 E C 2.084 178.677 176.600 -0.013 0.000 0.994 396 E CA 1.253 57.654 56.400 0.001 0.000 0.801 396 E CB -0.284 29.420 29.700 0.005 0.000 0.743 396 E HN 0.378 nan 8.360 nan 0.000 0.453 397 R N 0.488 120.979 120.500 -0.015 0.000 2.070 397 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 397 R C 2.454 178.725 176.300 -0.048 0.000 1.137 397 R CA 2.020 58.106 56.100 -0.023 0.000 0.945 397 R CB -0.320 29.972 30.300 -0.014 0.000 0.845 397 R HN 0.156 nan 8.270 nan 0.000 0.430 398 K N 0.283 120.634 120.400 -0.081 0.000 2.103 398 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 398 K C 2.271 178.805 176.600 -0.109 0.000 1.048 398 K CA 1.611 57.813 56.287 -0.142 0.000 0.930 398 K CB -0.142 32.186 32.500 -0.286 0.000 0.716 398 K HN 0.141 nan 8.250 nan 0.000 0.444 399 R N 0.578 121.036 120.500 -0.071 0.000 2.062 399 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 399 R C 2.356 178.640 176.300 -0.025 0.000 1.136 399 R CA 1.424 57.502 56.100 -0.036 0.000 0.948 399 R CB -0.073 30.221 30.300 -0.010 0.000 0.845 399 R HN 0.186 nan 8.270 nan 0.000 0.430 400 R N 0.299 120.787 120.500 -0.021 0.000 2.096 400 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 400 R C 2.417 178.708 176.300 -0.015 0.000 1.139 400 R CA 1.699 57.792 56.100 -0.011 0.000 0.952 400 R CB -0.444 29.852 30.300 -0.007 0.000 0.854 400 R HN 0.295 nan 8.270 nan 0.000 0.436 401 L N 0.504 121.710 121.223 -0.029 0.000 2.093 401 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 401 L C 2.183 179.036 176.870 -0.029 0.000 1.085 401 L CA 1.387 56.207 54.840 -0.033 0.000 0.755 401 L CB -0.421 41.608 42.059 -0.049 0.000 0.904 401 L HN 0.279 nan 8.230 nan 0.000 0.435 402 E N 0.018 120.199 120.200 -0.030 0.000 2.152 402 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 402 E C 1.796 178.395 176.600 -0.001 0.000 0.983 402 E CA 0.935 57.327 56.400 -0.013 0.000 0.818 402 E CB -0.075 29.623 29.700 -0.004 0.000 0.758 402 E HN 0.474 nan 8.360 nan 0.000 0.467 403 N N 0.770 119.469 118.700 -0.001 0.000 2.084 403 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 403 N C 1.737 177.265 175.510 0.030 0.000 1.030 403 N CA 0.881 53.941 53.050 0.016 0.000 0.849 403 N CB -0.021 38.479 38.487 0.022 0.000 1.012 403 N HN 0.059 nan 8.380 nan 0.000 0.423 404 I N 1.201 121.780 120.570 0.014 0.000 2.151 404 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 404 I C 1.160 177.275 176.117 -0.002 0.000 1.080 404 I CA 1.663 62.965 61.300 0.004 0.000 1.339 404 I CB -1.009 36.985 38.000 -0.010 0.000 1.039 404 I HN 0.196 nan 8.210 nan 0.000 0.409 405 D N 0.500 120.898 120.400 -0.004 0.000 2.162 405 D HA -0.088 4.551 4.640 -0.000 0.000 0.203 405 D C 2.234 178.545 176.300 0.019 0.000 0.967 405 D CA 0.729 54.726 54.000 -0.005 0.000 0.840 405 D CB -0.086 40.707 40.800 -0.011 0.000 0.972 405 D HN 0.240 nan 8.370 nan 0.000 0.482 406 K N 0.550 120.970 120.400 0.034 0.000 2.057 406 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 406 K C 2.301 178.971 176.600 0.117 0.000 1.050 406 K CA 0.473 56.798 56.287 0.063 0.000 0.935 406 K CB -0.276 32.242 32.500 0.031 0.000 0.715 406 K HN 0.252 nan 8.250 nan 0.000 0.439 407 I N 1.119 121.753 120.570 0.107 0.000 2.163 407 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 407 I C 2.562 178.720 176.117 0.068 0.000 1.085 407 I CA 1.240 62.629 61.300 0.149 0.000 1.347 407 I CB -0.438 37.619 38.000 0.095 0.000 1.044 407 I HN 0.085 nan 8.210 nan 0.000 0.408 408 A N 0.215 123.029 122.820 -0.009 0.000 1.858 408 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 408 A C 2.265 179.804 177.584 -0.075 0.000 1.190 408 A CA 1.546 53.532 52.037 -0.085 0.000 0.617 408 A CB -0.714 18.238 19.000 -0.081 0.000 0.827 408 A HN 0.441 nan 8.150 nan 0.000 0.443 409 Q N -2.017 117.776 119.800 -0.013 0.000 2.096 409 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 409 Q C 1.916 177.925 176.000 0.016 0.000 0.982 409 Q CA 1.791 57.589 55.803 -0.008 0.000 0.850 409 Q CB -0.285 28.469 28.738 0.026 0.000 0.901 409 Q HN 0.854 nan 8.270 nan 0.000 0.422 410 W N 1.726 122.967 121.300 -0.098 0.000 2.329 410 W HA -0.279 4.380 4.660 -0.000 0.000 0.324 410 W C 2.367 178.784 176.519 -0.171 0.000 1.222 410 W CA 2.098 59.386 57.345 -0.094 0.000 1.270 410 W CB -0.661 28.779 29.460 -0.034 0.000 1.167 410 W HN 0.167 nan 8.180 nan 0.000 0.467 411 Q N -0.147 119.503 119.800 -0.251 0.000 2.118 411 Q HA -0.330 4.010 4.340 -0.000 0.000 0.211 411 Q C 2.407 178.046 176.000 -0.602 0.000 0.998 411 Q CA 2.818 58.194 55.803 -0.712 0.000 0.872 411 Q CB -0.778 27.423 28.738 -0.895 0.000 0.925 411 Q HN 0.310 nan 8.270 nan 0.000 0.414 412 S N -0.268 115.194 115.700 -0.396 0.000 2.368 412 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 412 S C 1.978 176.429 174.600 -0.248 0.000 1.030 412 S CA 1.706 59.736 58.200 -0.284 0.000 0.999 412 S CB -0.434 62.649 63.200 -0.194 0.000 0.844 412 S HN 0.684 nan 8.310 nan 0.000 0.459 413 S N 0.685 116.229 115.700 -0.260 0.000 2.442 413 S HA 0.086 4.556 4.470 -0.000 0.000 0.236 413 S C 0.803 175.227 174.600 -0.293 0.000 1.007 413 S CA 0.201 58.262 58.200 -0.231 0.000 0.965 413 S CB -0.822 62.266 63.200 -0.188 0.000 0.773 413 S HN 0.552 nan 8.310 nan 0.000 0.504 414 I N 2.392 122.717 120.570 -0.408 0.000 2.634 414 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 414 I C 0.324 176.341 176.117 -0.166 0.000 1.124 414 I CA -0.189 60.895 61.300 -0.359 0.000 1.417 414 I CB 0.487 38.220 38.000 -0.445 0.000 1.396 414 I HN 0.200 nan 8.210 nan 0.000 0.571 415 E N 5.133 125.238 120.200 -0.158 0.000 2.249 415 E HA 0.102 4.451 4.350 -0.000 0.000 0.280 415 E C -0.540 176.163 176.600 0.172 0.000 1.016 415 E CA -0.230 56.152 56.400 -0.029 0.000 0.830 415 E CB 0.894 30.472 29.700 -0.203 0.000 1.081 415 E HN 0.482 nan 8.360 nan 0.000 0.395 416 D N 1.515 122.017 120.400 0.170 0.000 2.705 416 D HA -0.223 4.417 4.640 -0.000 0.000 0.240 416 D C -0.351 176.041 176.300 0.152 0.000 1.137 416 D CA 0.523 54.624 54.000 0.168 0.000 0.677 416 D CB -1.017 39.902 40.800 0.199 0.000 1.049 416 D HN 0.507 nan 8.370 nan 0.000 0.427 417 W N 0.845 122.089 121.300 -0.093 0.000 2.210 417 W HA 0.058 4.717 4.660 -0.000 0.000 0.330 417 W C 0.812 177.129 176.519 -0.337 0.000 1.334 417 W CA 0.398 57.542 57.345 -0.335 0.000 1.227 417 W CB 0.863 30.105 29.460 -0.365 0.000 1.178 417 W HN 0.057 nan 8.180 nan 0.000 0.560 418 E N 3.264 122.660 120.200 -1.339 0.000 2.329 418 E HA 0.134 4.484 4.350 -0.000 0.000 0.189 418 E C 1.368 177.677 176.600 -0.485 0.000 0.997 418 E CA 0.454 56.487 56.400 -0.611 0.000 1.062 418 E CB -0.814 28.784 29.700 -0.170 0.000 1.260 418 E HN 0.591 nan 8.360 nan 0.000 0.490 419 G N 1.254 109.709 108.800 -0.574 0.000 2.393 419 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.268 419 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.268 419 G C 0.091 174.996 174.900 0.008 0.000 1.472 419 G CA -0.145 44.830 45.100 -0.208 0.000 1.059 419 G HN 0.094 nan 8.290 nan 0.000 0.555 420 E N 0.075 120.310 120.200 0.058 0.000 2.383 420 E HA 0.168 4.517 4.350 -0.000 0.000 0.264 420 E C -0.317 176.409 176.600 0.210 0.000 1.050 420 E CA -0.348 56.116 56.400 0.107 0.000 0.896 420 E CB 0.345 30.074 29.700 0.047 0.000 0.982 420 E HN 0.254 nan 8.360 nan 0.000 0.424 421 D N 3.153 123.604 120.400 0.086 0.000 2.472 421 D HA -0.030 4.610 4.640 -0.000 0.000 0.237 421 D C 1.082 177.343 176.300 -0.065 0.000 1.141 421 D CA 0.250 54.208 54.000 -0.071 0.000 0.875 421 D CB 0.567 41.276 40.800 -0.152 0.000 1.192 421 D HN 0.479 nan 8.370 nan 0.000 0.450 422 L N 1.327 122.443 121.223 -0.179 0.000 2.012 422 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 422 L C 2.351 179.136 176.870 -0.143 0.000 1.073 422 L CA 0.889 55.613 54.840 -0.194 0.000 0.748 422 L CB -0.298 41.523 42.059 -0.397 0.000 0.891 422 L HN 0.421 nan 8.230 nan 0.000 0.431 423 L N -0.975 120.165 121.223 -0.137 0.000 2.261 423 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 423 L C 2.477 179.317 176.870 -0.050 0.000 1.114 423 L CA 0.517 55.309 54.840 -0.080 0.000 0.777 423 L CB -0.567 41.442 42.059 -0.083 0.000 0.910 423 L HN 0.119 nan 8.230 nan 0.000 0.440 424 V N 0.109 119.992 119.914 -0.052 0.000 2.295 424 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 424 V C 2.258 178.333 176.094 -0.030 0.000 1.049 424 V CA 1.982 64.260 62.300 -0.036 0.000 1.024 424 V CB -0.375 31.430 31.823 -0.029 0.000 0.648 424 V HN 0.506 nan 8.190 nan 0.000 0.447 425 R N -1.620 118.868 120.500 -0.020 0.000 2.446 425 R HA 0.302 4.642 4.340 -0.000 0.000 0.254 425 R C 0.315 176.660 176.300 0.075 0.000 0.918 425 R CA 0.007 56.094 56.100 -0.022 0.000 1.069 425 R CB 0.802 31.086 30.300 -0.028 0.000 1.194 425 R HN 0.344 nan 8.270 nan 0.000 0.534 426 S N -0.596 115.145 115.700 0.069 0.000 2.634 426 S HA 0.341 4.810 4.470 -0.000 0.000 0.296 426 S C 0.296 174.950 174.600 0.090 0.000 1.104 426 S CA -0.678 57.601 58.200 0.132 0.000 0.920 426 S CB 2.017 65.261 63.200 0.073 0.000 1.111 426 S HN 0.202 nan 8.310 nan 0.000 0.493 427 S N -0.491 115.289 115.700 0.132 0.000 2.700 427 S HA 0.319 4.789 4.470 -0.000 0.000 0.272 427 S C -0.267 174.405 174.600 0.119 0.000 1.052 427 S CA -0.408 57.849 58.200 0.096 0.000 1.317 427 S CB 0.252 63.497 63.200 0.075 0.000 1.212 427 S HN 0.673 nan 8.310 nan 0.000 0.675 428 E N 0.719 121.026 120.200 0.179 0.000 2.321 428 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 428 E C -2.044 174.654 176.600 0.164 0.000 0.902 428 E CA -0.804 55.681 56.400 0.141 0.000 0.758 428 E CB 2.045 31.782 29.700 0.062 0.000 1.213 428 E HN 0.230 nan 8.360 nan 0.000 0.426 429 L N 6.158 127.384 121.223 0.005 0.000 2.315 429 L HA 0.199 4.539 4.340 -0.000 0.000 0.283 429 L C 0.402 177.129 176.870 -0.237 0.000 1.089 429 L CA 0.088 54.720 54.840 -0.346 0.000 0.833 429 L CB 0.513 42.281 42.059 -0.487 0.000 1.170 429 L HN 0.707 nan 8.230 nan 0.000 0.442 430 I N 5.147 125.589 120.570 -0.212 0.000 2.400 430 I HA 0.043 4.212 4.170 -0.000 0.000 0.248 430 I C -0.009 176.039 176.117 -0.116 0.000 1.109 430 I CA 0.826 62.048 61.300 -0.130 0.000 1.425 430 I CB -0.874 37.073 38.000 -0.089 0.000 1.094 430 I HN 0.665 nan 8.210 nan 0.000 0.425 431 Y N -0.152 119.909 120.300 -0.399 0.000 2.638 431 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 431 Y C -0.633 174.948 175.900 -0.532 0.000 1.182 431 Y CA -1.417 56.379 58.100 -0.508 0.000 1.102 431 Y CB 1.078 39.132 38.460 -0.677 0.000 1.343 431 Y HN 0.007 nan 8.280 nan 0.000 0.463 432 S N 2.640 117.658 115.700 -1.135 0.000 2.651 432 S HA 1.022 5.491 4.470 -0.000 0.000 0.279 432 S C -0.527 173.475 174.600 -0.996 0.000 1.148 432 S CA -0.338 57.313 58.200 -0.915 0.000 0.837 432 S CB 1.955 64.629 63.200 -0.875 0.000 1.138 432 S HN 2.061 nan 8.310 nan 0.000 0.478 433 G N 0.279 108.755 108.800 -0.540 0.000 2.307 433 G HA2 0.267 4.227 3.960 -0.000 0.000 0.348 433 G HA3 0.267 4.227 3.960 -0.000 0.000 0.348 433 G C -1.021 173.986 174.900 0.178 0.000 1.603 433 G CA -0.762 44.207 45.100 -0.219 0.000 0.961 433 G HN 1.000 nan 8.290 nan 0.000 0.686 434 E N -0.761 119.511 120.200 0.120 0.000 2.565 434 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 434 E C -0.528 176.156 176.600 0.140 0.000 1.000 434 E CA 0.363 56.857 56.400 0.158 0.000 0.964 434 E CB 0.420 30.190 29.700 0.116 0.000 0.955 434 E HN 0.992 nan 8.360 nan 0.000 0.459 435 L N 2.700 123.931 121.223 0.013 0.000 2.643 435 L HA 0.258 4.598 4.340 -0.000 0.000 0.256 435 L C -1.235 175.482 176.870 -0.254 0.000 0.931 435 L CA -0.220 54.451 54.840 -0.282 0.000 0.895 435 L CB 2.205 43.775 42.059 -0.815 0.000 1.430 435 L HN 0.618 nan 8.230 nan 0.000 0.419 436 T N 0.782 115.178 114.554 -0.263 0.000 2.758 436 T HA 0.739 5.088 4.350 -0.000 0.000 0.285 436 T C -0.243 174.313 174.700 -0.239 0.000 0.981 436 T CA -0.803 61.196 62.100 -0.168 0.000 0.965 436 T CB 0.946 69.755 68.868 -0.097 0.000 0.927 436 T HN 0.787 nan 8.240 nan 0.000 0.448 437 R N 1.352 121.753 120.500 -0.166 0.000 2.643 437 R HA 0.760 5.100 4.340 -0.000 0.000 0.272 437 R C -1.267 174.975 176.300 -0.096 0.000 0.995 437 R CA -1.088 54.923 56.100 -0.147 0.000 1.032 437 R CB 1.168 31.449 30.300 -0.032 0.000 1.126 437 R HN 0.406 nan 8.270 nan 0.000 0.505 438 V N 1.477 121.340 119.914 -0.085 0.000 2.326 438 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 438 V C -0.030 176.035 176.094 -0.048 0.000 1.015 438 V CA -0.934 61.328 62.300 -0.064 0.000 0.823 438 V CB 1.423 33.207 31.823 -0.066 0.000 1.009 438 V HN 0.865 nan 8.190 nan 0.000 0.436 439 T N 4.874 119.404 114.554 -0.041 0.000 2.666 439 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 439 T C 1.385 176.067 174.700 -0.030 0.000 1.009 439 T CA 0.715 62.798 62.100 -0.028 0.000 1.238 439 T CB 0.164 69.016 68.868 -0.025 0.000 0.969 439 T HN 0.941 nan 8.240 nan 0.000 0.515 440 Q N 4.075 123.854 119.800 -0.034 0.000 2.331 440 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 440 Q C -1.056 174.923 176.000 -0.035 0.000 0.944 440 Q CA 0.359 56.136 55.803 -0.043 0.000 0.892 440 Q CB -0.952 27.746 28.738 -0.068 0.000 0.983 440 Q HN 0.439 nan 8.270 nan 0.000 0.482 441 P HA -0.172 nan 4.420 nan 0.000 0.214 441 P C 1.023 178.311 177.300 -0.020 0.000 1.163 441 P CA 1.501 64.590 63.100 -0.019 0.000 0.889 441 P CB 0.084 31.780 31.700 -0.007 0.000 0.790 442 Q N -2.383 117.406 119.800 -0.018 0.000 2.065 442 Q HA 0.463 4.803 4.340 -0.000 0.000 0.289 442 Q C 1.114 177.102 176.000 -0.021 0.000 0.980 442 Q CA 0.849 56.641 55.803 -0.018 0.000 0.848 442 Q CB -0.021 28.708 28.738 -0.015 0.000 1.433 442 Q HN 0.081 nan 8.270 nan 0.000 0.488 443 A N -0.912 121.895 122.820 -0.022 0.000 2.552 443 A HA 0.111 4.431 4.320 -0.000 0.000 0.177 443 A C -0.318 177.251 177.584 -0.025 0.000 1.677 443 A CA -0.326 51.696 52.037 -0.024 0.000 1.096 443 A CB 0.312 19.299 19.000 -0.022 0.000 1.174 443 A HN 0.027 nan 8.150 nan 0.000 0.435 444 K N 1.723 122.109 120.400 -0.023 0.000 2.319 444 K HA 0.384 4.704 4.320 -0.000 0.000 0.265 444 K C 0.230 176.812 176.600 -0.029 0.000 1.000 444 K CA 0.795 57.068 56.287 -0.023 0.000 0.943 444 K CB 0.862 33.350 32.500 -0.019 0.000 0.950 444 K HN 0.615 nan 8.250 nan 0.000 0.485 445 S N 1.344 117.026 115.700 -0.029 0.000 2.500 445 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 445 S C -0.800 173.782 174.600 -0.029 0.000 1.092 445 S CA -0.915 57.262 58.200 -0.037 0.000 1.030 445 S CB 1.778 64.953 63.200 -0.042 0.000 1.031 445 S HN 0.544 nan 8.310 nan 0.000 0.483 446 Q N 1.556 121.336 119.800 -0.032 0.000 2.397 446 Q HA 0.496 4.836 4.340 -0.000 0.000 0.275 446 Q C -1.290 174.711 176.000 0.001 0.000 1.090 446 Q CA -1.058 54.737 55.803 -0.013 0.000 0.809 446 Q CB 1.595 30.323 28.738 -0.017 0.000 1.362 446 Q HN 0.826 nan 8.270 nan 0.000 0.431 447 Q N 1.744 121.560 119.800 0.027 0.000 2.241 447 Q HA 0.655 4.995 4.340 -0.000 0.000 0.254 447 Q C -0.767 175.302 176.000 0.116 0.000 0.917 447 Q CA -0.797 55.038 55.803 0.052 0.000 0.919 447 Q CB 1.685 30.451 28.738 0.047 0.000 1.237 447 Q HN 0.470 nan 8.270 nan 0.000 0.434 451 F N 3.363 123.586 119.950 0.455 0.000 2.828 451 F HA 0.438 4.965 4.527 -0.000 0.000 0.355 451 F C -0.840 175.077 175.800 0.194 0.000 1.200 451 F CA -0.585 57.523 58.000 0.180 0.000 1.062 451 F CB 1.567 40.602 39.000 0.058 0.000 1.351 451 F HN 0.181 nan 8.300 nan 0.000 0.504 452 L N 4.769 126.130 121.223 0.230 0.000 2.278 452 L HA 0.619 4.958 4.340 -0.000 0.000 0.287 452 L C -1.290 175.554 176.870 -0.042 0.000 1.072 452 L CA 0.232 55.217 54.840 0.241 0.000 0.819 452 L CB -0.208 41.995 42.059 0.240 0.000 1.176 452 L HN 0.351 nan 8.230 nan 0.000 0.435 453 F N 1.770 121.818 119.950 0.164 0.000 2.585 453 F HA 0.422 4.949 4.527 -0.000 0.000 0.350 453 F C 0.143 175.980 175.800 0.062 0.000 1.074 453 F CA -0.865 57.192 58.000 0.094 0.000 1.032 453 F CB 0.485 39.554 39.000 0.115 0.000 1.330 453 F HN 0.543 nan 8.300 nan 0.000 0.495 454 D N -0.029 120.511 120.400 0.233 0.000 2.390 454 D HA 0.061 4.700 4.640 -0.000 0.000 0.249 454 D C 0.249 176.574 176.300 0.041 0.000 1.144 454 D CA 0.289 54.278 54.000 -0.018 0.000 0.880 454 D CB 0.498 41.232 40.800 -0.109 0.000 1.182 454 D HN 0.699 nan 8.370 nan 0.000 0.451 455 H N -0.233 118.921 119.070 0.140 0.000 4.291 455 H HA -0.210 4.346 4.556 -0.000 0.000 0.127 455 H C -0.162 175.241 175.328 0.125 0.000 0.703 455 H CA 1.669 57.782 56.048 0.108 0.000 1.250 455 H CB -1.119 28.690 29.762 0.079 0.000 0.705 455 H HN 0.844 nan 8.280 nan 0.000 0.553 456 Q N -0.051 119.923 119.800 0.290 0.000 2.391 456 Q HA 0.610 4.950 4.340 -0.000 0.000 0.279 456 Q C -1.484 174.750 176.000 0.391 0.000 1.028 456 Q CA -1.106 54.861 55.803 0.274 0.000 0.836 456 Q CB 2.715 31.581 28.738 0.213 0.000 1.414 456 Q HN 0.060 nan 8.270 nan 0.000 0.397 457 L N 3.184 124.625 121.223 0.363 0.000 2.298 457 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 457 L C -1.338 175.738 176.870 0.343 0.000 1.013 457 L CA -0.677 54.449 54.840 0.476 0.000 0.824 457 L CB 1.286 43.706 42.059 0.602 0.000 1.221 457 L HN 0.677 nan 8.230 nan 0.000 0.418 458 I N 5.176 126.006 120.570 0.434 0.000 2.566 458 I HA 0.377 4.547 4.170 -0.000 0.000 0.303 458 I C -0.614 175.587 176.117 0.140 0.000 0.983 458 I CA -0.575 60.875 61.300 0.250 0.000 1.235 458 I CB 1.343 39.675 38.000 0.553 0.000 1.386 458 I HN 0.611 nan 8.210 nan 0.000 0.494 459 Y N 1.806 122.015 120.300 -0.153 0.000 2.457 459 Y HA 0.745 5.294 4.550 -0.000 0.000 0.343 459 Y C -0.777 175.030 175.900 -0.156 0.000 0.994 459 Y CA -1.567 56.287 58.100 -0.410 0.000 1.031 459 Y CB 0.831 38.497 38.460 -1.324 0.000 1.246 459 Y HN 0.447 nan 8.280 nan 0.000 0.449 460 C N 2.607 122.088 119.300 0.301 0.000 2.971 460 C HA 0.727 5.187 4.460 -0.000 0.000 0.310 460 C C -0.694 174.456 174.990 0.265 0.000 1.285 460 C CA -1.183 57.981 59.018 0.244 0.000 1.593 460 C CB 2.272 30.159 27.740 0.245 0.000 2.076 460 C HN 0.940 nan 8.230 nan 0.000 0.472 461 K N 1.546 122.081 120.400 0.225 0.000 2.274 461 K HA 0.402 4.722 4.320 -0.000 0.000 0.262 461 K C -0.570 176.177 176.600 0.244 0.000 0.961 461 K CA -0.277 56.140 56.287 0.217 0.000 0.833 461 K CB 0.712 33.315 32.500 0.170 0.000 1.102 461 K HN 0.774 nan 8.250 nan 0.000 0.436 462 K N 2.688 123.219 120.400 0.219 0.000 2.368 462 K HA 0.029 4.349 4.320 -0.000 0.000 0.282 462 K C -0.297 176.423 176.600 0.199 0.000 1.035 462 K CA -0.648 55.755 56.287 0.194 0.000 0.973 462 K CB 0.517 33.124 32.500 0.178 0.000 0.957 462 K HN 0.434 nan 8.250 nan 0.000 0.474 463 D N 4.474 124.993 120.400 0.198 0.000 2.356 463 D HA -0.028 4.612 4.640 -0.000 0.000 0.272 463 D C -0.122 176.271 176.300 0.155 0.000 1.337 463 D CA -0.137 54.008 54.000 0.241 0.000 0.970 463 D CB 0.157 41.087 40.800 0.218 0.000 1.092 463 D HN 0.447 nan 8.370 nan 0.000 0.516 464 L N 5.538 126.841 121.223 0.134 0.000 2.660 464 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 464 L C 1.047 177.968 176.870 0.085 0.000 1.194 464 L CA 0.083 54.981 54.840 0.095 0.000 0.945 464 L CB -0.177 41.927 42.059 0.075 0.000 1.212 464 L HN 0.650 nan 8.230 nan 0.000 0.490 465 L N 3.188 124.456 121.223 0.075 0.000 4.253 465 L HA -0.137 4.203 4.340 -0.000 0.000 0.389 465 L C 0.330 177.239 176.870 0.065 0.000 1.092 465 L CA 0.063 54.941 54.840 0.063 0.000 1.053 465 L CB -0.860 41.233 42.059 0.056 0.000 2.114 465 L HN 0.821 nan 8.230 nan 0.000 0.607 466 R N 0.214 120.757 120.500 0.072 0.000 2.447 466 R HA 0.073 4.412 4.340 -0.000 0.000 0.153 466 R C 1.389 177.729 176.300 0.066 0.000 1.142 466 R CA 0.525 56.662 56.100 0.062 0.000 0.926 466 R CB 0.047 30.382 30.300 0.058 0.000 1.295 466 R HN 0.512 nan 8.270 nan 0.000 0.683 467 R N -0.856 119.692 120.500 0.081 0.000 2.234 467 R HA -0.233 4.107 4.340 -0.000 0.000 0.262 467 R C 0.188 176.545 176.300 0.095 0.000 1.150 467 R CA 2.451 58.610 56.100 0.099 0.000 0.981 467 R CB -0.367 29.998 30.300 0.110 0.000 0.899 467 R HN -0.017 nan 8.270 nan 0.000 0.458 468 D N 0.320 120.761 120.400 0.069 0.000 2.351 468 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 468 D C -0.074 176.232 176.300 0.009 0.000 0.968 468 D CA 0.738 54.769 54.000 0.053 0.000 0.899 468 D CB 0.174 40.990 40.800 0.027 0.000 0.907 468 D HN 0.080 nan 8.370 nan 0.000 0.514 469 V N 1.517 121.420 119.914 -0.018 0.000 2.370 469 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 469 V C 0.075 176.069 176.094 -0.167 0.000 1.023 469 V CA -0.623 61.596 62.300 -0.135 0.000 0.857 469 V CB 1.763 33.485 31.823 -0.168 0.000 0.985 469 V HN -0.053 nan 8.190 nan 0.000 0.443 470 L N 5.244 126.319 121.223 -0.247 0.000 2.346 470 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 470 L C -1.295 175.379 176.870 -0.326 0.000 1.007 470 L CA -0.649 54.096 54.840 -0.159 0.000 0.818 470 L CB 2.092 44.132 42.059 -0.031 0.000 1.284 470 L HN 0.525 nan 8.230 nan 0.000 0.424 471 Y N 1.310 121.640 120.300 0.049 0.000 2.328 471 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 471 Y C -0.170 175.764 175.900 0.056 0.000 0.960 471 Y CA -0.625 57.503 58.100 0.048 0.000 1.134 471 Y CB 1.445 39.929 38.460 0.040 0.000 1.166 471 Y HN 0.360 nan 8.280 nan 0.000 0.464 472 Y N 4.373 124.712 120.300 0.065 0.000 2.712 472 Y HA 0.016 4.566 4.550 -0.000 0.000 0.333 472 Y C 0.539 176.420 175.900 -0.031 0.000 1.225 472 Y CA 0.211 58.268 58.100 -0.072 0.000 1.499 472 Y CB 0.671 38.980 38.460 -0.251 0.000 1.288 472 Y HN 0.598 nan 8.280 nan 0.000 0.575 473 K N 3.775 123.695 120.400 -0.800 0.000 2.529 473 K HA 0.385 4.704 4.320 -0.000 0.000 0.215 473 K C 0.343 176.545 176.600 -0.663 0.000 1.286 473 K CA 0.625 56.642 56.287 -0.450 0.000 0.997 473 K CB 1.223 33.746 32.500 0.038 0.000 1.063 473 K HN 0.931 nan 8.250 nan 0.000 0.590 474 G N 1.696 109.505 108.800 -1.653 0.000 2.350 474 G HA2 0.228 4.188 3.960 -0.000 0.000 0.276 474 G HA3 0.228 4.188 3.960 -0.000 0.000 0.276 474 G C -1.672 172.374 174.900 -1.424 0.000 1.313 474 G CA -0.522 43.751 45.100 -1.378 0.000 0.903 474 G HN 0.103 nan 8.290 nan 0.000 0.490 475 R N -1.497 118.418 120.500 -0.975 0.000 0.000 475 R HA 0.626 4.966 4.340 -0.000 0.000 0.000 475 R C -2.263 173.952 176.300 -0.142 0.000 0.000 475 R CA -0.904 54.911 56.100 -0.475 0.000 0.000 475 R CB 0.177 30.395 30.300 -0.138 0.000 0.000 475 R HN 0.946 nan 8.270 nan 0.000 0.000 476 L N 0.002 121.234 121.223 0.015 0.000 2.409 476 L HA 0.520 4.860 4.340 -0.000 0.000 0.255 476 L C -0.701 176.199 176.870 0.051 0.000 1.027 476 L CA -1.053 53.809 54.840 0.037 0.000 0.834 476 L CB 2.162 44.251 42.059 0.049 0.000 1.426 476 L HN 0.663 nan 8.230 nan 0.000 0.411 480 G N 1.491 110.279 108.800 -0.019 0.000 2.284 480 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.230 480 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.230 480 G C 0.181 175.036 174.900 -0.076 0.000 1.021 480 G CA -0.078 45.001 45.100 -0.036 0.000 0.619 480 G HN 0.449 nan 8.290 nan 0.000 0.510 481 L N 1.012 122.153 121.223 -0.136 0.000 2.397 481 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 481 L C 0.407 177.145 176.870 -0.221 0.000 1.148 481 L CA -0.296 54.403 54.840 -0.236 0.000 0.825 481 L CB 1.384 43.154 42.059 -0.482 0.000 1.117 481 L HN 0.327 nan 8.230 nan 0.000 0.456 482 E N 1.707 121.811 120.200 -0.160 0.000 2.312 482 E HA 0.536 4.885 4.350 -0.000 0.000 0.267 482 E C -1.514 175.062 176.600 -0.039 0.000 0.894 482 E CA -0.584 55.762 56.400 -0.090 0.000 0.773 482 E CB 2.291 31.973 29.700 -0.030 0.000 1.241 482 E HN 0.184 nan 8.360 nan 0.000 0.432 483 V N 3.616 123.508 119.914 -0.036 0.000 2.513 483 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 483 V C -0.463 175.638 176.094 0.010 0.000 1.035 483 V CA -0.412 61.884 62.300 -0.006 0.000 0.889 483 V CB 1.448 33.217 31.823 -0.090 0.000 0.988 483 V HN 0.613 nan 8.190 nan 0.000 0.440 499 K N 2.259 122.635 120.400 -0.041 0.000 2.435 499 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 499 K C -0.511 176.043 176.600 -0.077 0.000 0.954 499 K CA -0.838 55.402 56.287 -0.078 0.000 0.820 499 K CB 2.748 35.202 32.500 -0.076 0.000 1.292 499 K HN 0.288 nan 8.250 nan 0.000 0.436 500 N N -0.512 118.112 118.700 -0.127 0.000 2.934 500 N HA 0.721 5.461 4.740 -0.000 0.000 0.253 500 N C -1.898 173.497 175.510 -0.193 0.000 1.466 500 N CA -1.015 51.960 53.050 -0.125 0.000 0.858 500 N CB 1.687 40.115 38.487 -0.099 0.000 1.459 500 N HN 0.667 nan 8.380 nan 0.000 0.532 501 A N -0.567 122.162 122.820 -0.151 0.000 2.527 501 A HA 0.749 5.068 4.320 -0.000 0.000 0.293 501 A C -1.625 175.963 177.584 0.008 0.000 1.117 501 A CA -0.825 51.126 52.037 -0.143 0.000 0.723 501 A CB 0.991 19.960 19.000 -0.051 0.000 1.313 501 A HN 0.559 nan 8.150 nan 0.000 0.411 502 F N 0.397 120.333 119.950 -0.023 0.000 2.421 502 F HA 0.644 5.171 4.527 -0.000 0.000 0.337 502 F C 0.614 176.430 175.800 0.027 0.000 1.105 502 F CA -0.793 57.191 58.000 -0.027 0.000 1.049 502 F CB 1.888 40.894 39.000 0.010 0.000 1.139 502 F HN 0.612 nan 8.300 nan 0.000 0.479 503 R N 3.276 123.872 120.500 0.161 0.000 2.561 503 R HA 0.571 4.911 4.340 -0.000 0.000 0.297 503 R C -1.309 174.989 176.300 -0.005 0.000 0.969 503 R CA -0.385 55.759 56.100 0.073 0.000 0.879 503 R CB 1.540 31.873 30.300 0.056 0.000 1.178 503 R HN 0.666 nan 8.270 nan 0.000 0.445 504 L N 1.736 122.931 121.223 -0.047 0.000 2.455 504 L HA 0.358 4.698 4.340 -0.000 0.000 0.138 504 L C -0.451 176.407 176.870 -0.020 0.000 1.398 504 L CA 0.426 55.217 54.840 -0.082 0.000 0.998 504 L CB -0.289 41.669 42.059 -0.168 0.000 1.985 504 L HN 0.786 nan 8.230 nan 0.000 0.493 513 H N 0.473 119.599 119.070 0.094 0.000 2.600 513 H HA 0.590 5.146 4.556 -0.000 0.000 0.357 513 H C -1.283 173.960 175.328 -0.141 0.000 1.106 513 H CA -0.644 55.411 56.048 0.011 0.000 1.193 513 H CB 2.023 31.828 29.762 0.073 0.000 1.594 513 H HN 0.338 nan 8.280 nan 0.000 0.526 514 L N 3.804 124.988 121.223 -0.065 0.000 2.307 514 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 514 L C -1.224 175.514 176.870 -0.219 0.000 1.023 514 L CA -0.264 54.490 54.840 -0.142 0.000 0.810 514 L CB 0.784 42.783 42.059 -0.101 0.000 1.231 514 L HN 0.452 nan 8.230 nan 0.000 0.423 515 L N 4.371 125.416 121.223 -0.297 0.000 2.469 515 L HA 0.851 5.191 4.340 -0.000 0.000 0.256 515 L C -1.088 175.598 176.870 -0.306 0.000 1.006 515 L CA -0.744 53.867 54.840 -0.383 0.000 0.832 515 L CB 2.182 43.869 42.059 -0.620 0.000 1.421 515 L HN 0.835 nan 8.230 nan 0.000 0.410 516 C N -1.765 117.354 119.300 -0.302 0.000 3.253 516 C HA 0.832 5.291 4.460 -0.000 0.000 0.342 516 C C 0.061 174.949 174.990 -0.171 0.000 1.306 516 C CA -0.035 58.863 59.018 -0.199 0.000 1.207 516 C CB 1.137 28.800 27.740 -0.127 0.000 1.479 516 C HN 1.048 nan 8.230 nan 0.000 0.469 517 T N -1.277 113.226 114.554 -0.086 0.000 2.619 517 T HA 0.643 4.993 4.350 -0.000 0.000 0.244 517 T C 0.765 175.462 174.700 -0.006 0.000 0.893 517 T CA 0.019 62.103 62.100 -0.028 0.000 1.093 517 T CB 0.880 69.780 68.868 0.052 0.000 1.567 517 T HN 1.163 nan 8.240 nan 0.000 0.549 518 R N -0.151 120.362 120.500 0.022 0.000 2.419 518 R HA 0.416 4.756 4.340 -0.000 0.000 0.235 518 R C -0.127 176.189 176.300 0.027 0.000 0.899 518 R CA -0.478 55.634 56.100 0.020 0.000 1.048 518 R CB 0.344 30.658 30.300 0.024 0.000 1.182 518 R HN 0.357 nan 8.270 nan 0.000 0.544 519 K N 1.101 121.526 120.400 0.041 0.000 2.507 519 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 519 K C -2.511 174.118 176.600 0.048 0.000 0.943 519 K CA -2.334 53.977 56.287 0.040 0.000 0.794 519 K CB 2.718 35.243 32.500 0.043 0.000 1.188 519 K HN -0.339 nan 8.250 nan 0.000 0.428 520 P HA -0.331 nan 4.420 nan 0.000 0.218 520 P C 0.835 178.162 177.300 0.045 0.000 1.150 520 P CA 1.567 64.689 63.100 0.036 0.000 0.841 520 P CB 0.226 31.941 31.700 0.024 0.000 0.784 521 E N -0.046 120.179 120.200 0.041 0.000 2.077 521 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 521 E C 1.900 178.533 176.600 0.056 0.000 0.989 521 E CA 0.979 57.401 56.400 0.037 0.000 0.800 521 E CB -1.029 28.689 29.700 0.029 0.000 0.746 521 E HN 0.346 nan 8.360 nan 0.000 0.452 522 Q N 1.140 120.995 119.800 0.091 0.000 2.119 522 Q HA -0.164 4.175 4.340 -0.000 0.000 0.201 522 Q C 2.235 178.388 176.000 0.256 0.000 0.972 522 Q CA 1.692 57.593 55.803 0.164 0.000 0.847 522 Q CB -0.237 28.614 28.738 0.188 0.000 0.903 522 Q HN 0.317 nan 8.270 nan 0.000 0.433 523 K N 0.786 121.302 120.400 0.194 0.000 2.002 523 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 523 K C 2.112 178.821 176.600 0.181 0.000 1.048 523 K CA 1.186 57.599 56.287 0.209 0.000 0.930 523 K CB 0.025 32.589 32.500 0.106 0.000 0.714 523 K HN 0.005 nan 8.250 nan 0.000 0.438 524 Q N 0.346 120.202 119.800 0.094 0.000 2.248 524 Q HA -0.148 4.191 4.340 -0.000 0.000 0.208 524 Q C 2.145 178.144 176.000 -0.002 0.000 0.984 524 Q CA 1.256 57.088 55.803 0.049 0.000 0.875 524 Q CB -0.107 28.644 28.738 0.022 0.000 0.910 524 Q HN 0.323 nan 8.270 nan 0.000 0.433 525 R N -1.167 119.306 120.500 -0.046 0.000 2.119 525 R HA -0.082 4.258 4.340 -0.000 0.000 0.222 525 R C 1.916 177.934 176.300 -0.469 0.000 1.088 525 R CA 0.565 56.510 56.100 -0.258 0.000 0.984 525 R CB -0.364 29.777 30.300 -0.265 0.000 0.884 525 R HN 0.363 nan 8.270 nan 0.000 0.447 526 W N 1.212 122.384 121.300 -0.213 0.000 2.379 526 W HA -0.073 4.587 4.660 -0.000 0.000 0.307 526 W C 2.093 178.591 176.519 -0.035 0.000 1.200 526 W CA 0.761 57.988 57.345 -0.197 0.000 1.297 526 W CB -0.415 29.088 29.460 0.071 0.000 1.140 526 W HN -0.014 nan 8.180 nan 0.000 0.507 527 L N 0.251 121.672 121.223 0.330 0.000 2.081 527 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 527 L C 2.308 179.274 176.870 0.159 0.000 1.080 527 L CA 1.447 56.474 54.840 0.312 0.000 0.754 527 L CB -0.946 41.217 42.059 0.173 0.000 0.893 527 L HN 0.010 nan 8.230 nan 0.000 0.433 528 K N 0.161 120.545 120.400 -0.028 0.000 1.973 528 K HA -0.154 4.165 4.320 -0.000 0.000 0.212 528 K C 2.316 178.820 176.600 -0.160 0.000 1.047 528 K CA 1.357 57.578 56.287 -0.111 0.000 0.937 528 K CB -0.411 31.960 32.500 -0.214 0.000 0.721 528 K HN 0.257 nan 8.250 nan 0.000 0.440 529 A N 1.227 123.808 122.820 -0.399 0.000 1.929 529 A HA -0.246 4.073 4.320 -0.000 0.000 0.221 529 A C 2.087 179.537 177.584 -0.224 0.000 1.211 529 A CA 1.916 53.672 52.037 -0.468 0.000 0.657 529 A CB -1.171 17.311 19.000 -0.863 0.000 0.827 529 A HN 0.308 nan 8.150 nan 0.000 0.462 530 F N -0.329 119.660 119.950 0.064 0.000 2.146 530 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 530 F C 2.826 178.650 175.800 0.040 0.000 1.096 530 F CA 0.884 58.950 58.000 0.111 0.000 1.275 530 F CB -0.266 38.847 39.000 0.189 0.000 1.008 530 F HN 0.291 nan 8.300 nan 0.000 0.480 531 A N 0.002 122.935 122.820 0.189 0.000 1.930 531 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 531 A C 2.220 179.829 177.584 0.042 0.000 1.175 531 A CA 1.482 53.578 52.037 0.098 0.000 0.627 531 A CB -0.705 18.332 19.000 0.061 0.000 0.815 531 A HN 0.323 nan 8.150 nan 0.000 0.443 532 R N -0.107 120.394 120.500 0.002 0.000 2.115 532 R HA -0.165 4.175 4.340 -0.000 0.000 0.226 532 R C 2.087 178.377 176.300 -0.017 0.000 1.100 532 R CA 1.689 57.773 56.100 -0.027 0.000 0.980 532 R CB -0.155 30.102 30.300 -0.071 0.000 0.875 532 R HN 0.623 nan 8.270 nan 0.000 0.445 533 E N 0.564 120.767 120.200 0.005 0.000 2.077 533 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 533 E C 1.622 178.221 176.600 -0.001 0.000 0.989 533 E CA 1.377 57.783 56.400 0.010 0.000 0.800 533 E CB -0.063 29.687 29.700 0.083 0.000 0.746 533 E HN 0.114 nan 8.360 nan 0.000 0.452 534 R N 0.325 120.845 120.500 0.033 0.000 2.236 534 R HA 0.010 4.349 4.340 -0.000 0.000 0.208 534 R C 2.040 178.345 176.300 0.008 0.000 1.036 534 R CA 1.177 57.289 56.100 0.020 0.000 1.001 534 R CB -0.240 30.083 30.300 0.039 0.000 0.896 534 R HN 0.555 nan 8.270 nan 0.000 0.464 535 E N 0.538 120.741 120.200 0.004 0.000 2.170 535 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 535 E C 1.409 178.005 176.600 -0.007 0.000 0.981 535 E CA 0.554 56.954 56.400 0.001 0.000 0.830 535 E CB 0.317 30.017 29.700 -0.001 0.000 0.775 535 E HN 0.050 nan 8.360 nan 0.000 0.470 536 Q N -0.076 119.711 119.800 -0.022 0.000 2.311 536 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 536 Q C 1.811 177.790 176.000 -0.035 0.000 0.954 536 Q CA 0.615 56.401 55.803 -0.028 0.000 0.885 536 Q CB 0.495 29.207 28.738 -0.043 0.000 0.963 536 Q HN 0.148 nan 8.270 nan 0.000 0.471 537 V N -0.175 119.708 119.914 -0.053 0.000 2.379 537 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 537 V C 1.362 177.477 176.094 0.034 0.000 1.035 537 V CA 0.898 63.175 62.300 -0.038 0.000 1.035 537 V CB -0.267 31.511 31.823 -0.074 0.000 0.673 537 V HN 0.403 nan 8.190 nan 0.000 0.457 538 Q N 0.000 119.814 119.800 0.023 0.000 2.315 538 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 538 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 538 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 538 Q HN 0.000 nan 8.270 nan 0.000 0.481