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 2vii_1_A DATA FIRST_RESID 7 DATA SEQUENCE NLLGEANSFL EVLEQVSHLA PLDKPVLIIG ERGTGKELIA SRLHYLSSRW DATA SEQUENCE QGPFISLNCA ALNENLLDSE LFGHEAXXXX XXQKRHPGRF ERADGGTLFL DATA SEQUENCE DELATAPMMV QEKLLRVIEY GELERVGGSQ PLQVNVRLVC ATNADLPAMV DATA SEQUENCE NEGTFRADLL DRLAFDVVQL PPLRERESDI MLMAEYFAIQ MCREIKLPLF DATA SEQUENCE PGFTERARET LLNYRWPGNI RELKNVVERS VYRHGTSDYP LDDIIIDPFK DATA SEQUENCE RRP 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.461 175.510 -0.082 0.000 1.280 7 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 7 N CB 0.000 38.442 38.487 -0.076 0.000 1.341 8 L N 2.413 123.599 121.223 -0.060 0.000 2.261 8 L HA 0.608 4.946 4.340 -0.003 0.000 0.289 8 L C -0.133 176.690 176.870 -0.077 0.000 1.059 8 L CA -0.447 54.390 54.840 -0.005 0.000 0.816 8 L CB 0.826 42.950 42.059 0.110 0.000 1.191 8 L HN 0.609 nan 8.230 nan 0.000 0.431 9 L N 2.735 123.830 121.223 -0.213 0.000 2.313 9 L HA 0.918 5.256 4.340 -0.003 0.000 0.268 9 L C 0.313 176.931 176.870 -0.420 0.000 1.010 9 L CA -0.689 53.960 54.840 -0.319 0.000 0.814 9 L CB 1.992 43.756 42.059 -0.492 0.000 1.304 9 L HN 0.718 nan 8.230 nan 0.000 0.441 10 G N 1.189 109.801 108.800 -0.313 0.000 2.885 10 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.685 10 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.685 10 G C -0.637 174.262 174.900 -0.002 0.000 1.216 10 G CA -0.711 44.192 45.100 -0.328 0.000 0.790 10 G HN 0.659 nan 8.290 nan 0.000 0.631 11 E N -0.058 120.153 120.200 0.018 0.000 2.810 11 E HA 0.520 4.868 4.350 -0.003 0.000 0.214 11 E C 1.129 177.781 176.600 0.087 0.000 0.980 11 E CA 0.376 56.830 56.400 0.090 0.000 1.159 11 E CB 1.122 30.839 29.700 0.028 0.000 1.047 11 E HN 1.160 nan 8.360 nan 0.000 0.484 12 A N 0.948 123.824 122.820 0.094 0.000 2.462 12 A HA 0.100 4.418 4.320 -0.003 0.000 0.243 12 A C 1.086 178.733 177.584 0.106 0.000 1.076 12 A CA -0.291 51.791 52.037 0.076 0.000 0.773 12 A CB 0.292 19.325 19.000 0.055 0.000 1.010 12 A HN 0.160 nan 8.150 nan 0.000 0.493 13 N N 1.540 120.276 118.700 0.060 0.000 2.021 13 N HA -0.249 4.489 4.740 -0.003 0.000 0.198 13 N C 2.264 177.804 175.510 0.050 0.000 1.041 13 N CA 2.233 55.309 53.050 0.043 0.000 0.862 13 N CB -0.733 37.770 38.487 0.027 0.000 1.048 13 N HN 0.882 nan 8.380 nan 0.000 0.427 14 S N 0.956 116.693 115.700 0.061 0.000 2.372 14 S HA -0.221 4.247 4.470 -0.003 0.000 0.227 14 S C 2.006 176.660 174.600 0.089 0.000 1.044 14 S CA 1.315 59.553 58.200 0.064 0.000 1.050 14 S CB -1.073 62.169 63.200 0.070 0.000 0.901 14 S HN 0.371 nan 8.310 nan 0.000 0.447 15 F N 2.445 122.383 119.950 -0.019 0.000 2.171 15 F HA 0.130 4.655 4.527 -0.003 0.000 0.300 15 F C 1.980 177.764 175.800 -0.026 0.000 1.090 15 F CA 0.921 58.906 58.000 -0.025 0.000 1.293 15 F CB -0.383 38.595 39.000 -0.037 0.000 1.013 15 F HN 0.157 nan 8.300 nan 0.000 0.486 16 L N -0.214 120.959 121.223 -0.083 0.000 2.093 16 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 16 L C 2.314 179.080 176.870 -0.173 0.000 1.085 16 L CA 1.487 56.223 54.840 -0.174 0.000 0.755 16 L CB -0.770 41.263 42.059 -0.044 0.000 0.904 16 L HN 0.120 nan 8.230 nan 0.000 0.435 17 E N -0.381 119.761 120.200 -0.096 0.000 2.204 17 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 17 E C 2.234 178.777 176.600 -0.094 0.000 0.990 17 E CA 1.002 57.362 56.400 -0.067 0.000 0.821 17 E CB 0.053 29.737 29.700 -0.026 0.000 0.750 17 E HN 0.267 nan 8.360 nan 0.000 0.477 18 V N 1.085 120.906 119.914 -0.154 0.000 2.323 18 V HA -0.232 3.886 4.120 -0.003 0.000 0.244 18 V C 2.214 178.182 176.094 -0.210 0.000 1.041 18 V CA 1.340 63.543 62.300 -0.161 0.000 1.025 18 V CB -0.337 31.379 31.823 -0.179 0.000 0.656 18 V HN 0.295 nan 8.190 nan 0.000 0.451 19 L N -0.036 120.977 121.223 -0.350 0.000 2.079 19 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 19 L C 2.559 179.308 176.870 -0.202 0.000 1.081 19 L CA 2.038 56.695 54.840 -0.305 0.000 0.752 19 L CB -0.575 41.254 42.059 -0.384 0.000 0.896 19 L HN 0.480 nan 8.230 nan 0.000 0.433 20 E N 0.228 120.326 120.200 -0.169 0.000 2.047 20 E HA -0.298 4.050 4.350 -0.003 0.000 0.191 20 E C 2.216 178.765 176.600 -0.085 0.000 0.987 20 E CA 1.296 57.615 56.400 -0.135 0.000 0.799 20 E CB -0.013 29.652 29.700 -0.058 0.000 0.752 20 E HN 0.451 nan 8.360 nan 0.000 0.449 21 Q N 0.270 120.056 119.800 -0.023 0.000 2.061 21 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 21 Q C 2.198 178.212 176.000 0.024 0.000 0.984 21 Q CA 2.058 57.887 55.803 0.044 0.000 0.846 21 Q CB 0.040 28.788 28.738 0.016 0.000 0.902 21 Q HN 0.252 nan 8.270 nan 0.000 0.421 22 V N 1.237 121.127 119.914 -0.039 0.000 2.343 22 V HA -0.290 3.829 4.120 -0.003 0.000 0.247 22 V C 2.539 178.602 176.094 -0.052 0.000 1.051 22 V CA 1.936 64.216 62.300 -0.033 0.000 1.036 22 V CB -0.970 30.814 31.823 -0.065 0.000 0.654 22 V HN 0.597 nan 8.190 nan 0.000 0.451 23 S N -0.548 115.068 115.700 -0.140 0.000 2.383 23 S HA -0.275 4.193 4.470 -0.003 0.000 0.229 23 S C 1.900 176.391 174.600 -0.182 0.000 1.030 23 S CA 1.680 59.759 58.200 -0.201 0.000 1.002 23 S CB -0.635 62.373 63.200 -0.320 0.000 0.829 23 S HN 0.711 nan 8.310 nan 0.000 0.467 24 H N 1.201 120.271 119.070 0.001 0.000 2.403 24 H HA 0.283 4.837 4.556 -0.003 0.000 0.298 24 H C 2.184 177.538 175.328 0.043 0.000 1.059 24 H CA 1.108 57.167 56.048 0.018 0.000 1.363 24 H CB -0.332 29.442 29.762 0.020 0.000 1.410 24 H HN 0.360 nan 8.280 nan 0.000 0.528 25 L N 0.237 121.560 121.223 0.166 0.000 2.072 25 L HA -0.077 4.262 4.340 -0.003 0.000 0.205 25 L C 2.856 179.788 176.870 0.104 0.000 1.079 25 L CA 0.768 55.700 54.840 0.154 0.000 0.752 25 L CB -0.496 41.654 42.059 0.151 0.000 0.906 25 L HN 0.177 nan 8.230 nan 0.000 0.436 26 A N 0.899 123.760 122.820 0.069 0.000 1.940 26 A HA -0.199 4.120 4.320 -0.003 0.000 0.221 26 A C -0.119 177.490 177.584 0.043 0.000 1.190 26 A CA 2.154 54.221 52.037 0.050 0.000 0.647 26 A CB -1.930 17.084 19.000 0.023 0.000 0.821 26 A HN 0.316 nan 8.150 nan 0.000 0.457 27 P HA 0.007 nan 4.420 nan 0.000 0.222 27 P C 0.328 177.641 177.300 0.022 0.000 1.147 27 P CA 0.647 63.769 63.100 0.036 0.000 0.790 27 P CB -0.110 31.616 31.700 0.044 0.000 0.780 28 L N -0.835 120.397 121.223 0.015 0.000 2.479 28 L HA 0.149 4.487 4.340 -0.003 0.000 0.248 28 L C 1.241 178.082 176.870 -0.048 0.000 1.205 28 L CA 0.147 54.965 54.840 -0.037 0.000 0.817 28 L CB 0.100 42.110 42.059 -0.082 0.000 1.162 28 L HN -0.297 nan 8.230 nan 0.000 0.486 29 D N -1.187 119.156 120.400 -0.096 0.000 2.398 29 D HA 0.060 4.698 4.640 -0.003 0.000 0.210 29 D C 0.040 176.276 176.300 -0.107 0.000 1.094 29 D CA 0.174 54.133 54.000 -0.069 0.000 0.839 29 D CB 0.382 41.150 40.800 -0.053 0.000 0.963 29 D HN 0.189 nan 8.370 nan 0.000 0.506 30 K N 2.173 122.426 120.400 -0.244 0.000 2.355 30 K HA 0.174 4.492 4.320 -0.003 0.000 0.270 30 K C -2.272 174.288 176.600 -0.066 0.000 1.003 30 K CA -1.556 54.538 56.287 -0.321 0.000 0.957 30 K CB -0.030 31.814 32.500 -1.093 0.000 0.939 30 K HN 0.079 nan 8.250 nan 0.000 0.482 31 P HA 0.058 nan 4.420 nan 0.000 0.271 31 P C -0.497 176.921 177.300 0.196 0.000 1.216 31 P CA -0.188 62.986 63.100 0.124 0.000 0.776 31 P CB 0.680 32.461 31.700 0.135 0.000 0.881 32 V N 4.192 124.211 119.914 0.175 0.000 2.628 32 V HA 0.360 4.478 4.120 -0.003 0.000 0.306 32 V C 0.148 176.338 176.094 0.160 0.000 1.045 32 V CA -0.789 61.623 62.300 0.186 0.000 0.905 32 V CB 1.697 33.623 31.823 0.171 0.000 0.997 32 V HN 0.427 nan 8.190 nan 0.000 0.436 33 L N 6.036 127.341 121.223 0.136 0.000 2.333 33 L HA 0.682 5.020 4.340 -0.003 0.000 0.280 33 L C -0.701 176.227 176.870 0.098 0.000 1.004 33 L CA 0.048 54.954 54.840 0.111 0.000 0.820 33 L CB 1.305 43.412 42.059 0.080 0.000 1.247 33 L HN 0.549 nan 8.230 nan 0.000 0.416 34 I N 5.999 126.640 120.570 0.117 0.000 2.378 34 I HA 0.424 4.593 4.170 -0.003 0.000 0.291 34 I C -0.703 175.465 176.117 0.084 0.000 0.992 34 I CA -0.676 60.690 61.300 0.110 0.000 1.154 34 I CB 1.624 39.719 38.000 0.158 0.000 1.315 34 I HN 0.374 nan 8.210 nan 0.000 0.448 35 I N 4.780 125.385 120.570 0.058 0.000 2.378 35 I HA 0.773 4.941 4.170 -0.003 0.000 0.291 35 I C 0.396 176.541 176.117 0.048 0.000 0.992 35 I CA -0.286 61.037 61.300 0.038 0.000 1.154 35 I CB 1.057 39.066 38.000 0.014 0.000 1.315 35 I HN 0.788 nan 8.210 nan 0.000 0.448 36 G N 4.971 113.800 108.800 0.048 0.000 2.411 36 G HA2 0.286 4.245 3.960 -0.003 0.000 0.295 36 G HA3 0.286 4.245 3.960 -0.003 0.000 0.295 36 G C -1.115 173.815 174.900 0.051 0.000 1.542 36 G CA -0.763 44.369 45.100 0.053 0.000 0.814 36 G HN 0.484 nan 8.290 nan 0.000 0.557 37 E N -0.259 119.969 120.200 0.046 0.000 2.416 37 E HA 0.288 4.636 4.350 -0.003 0.000 0.254 37 E C 0.891 177.526 176.600 0.057 0.000 1.241 37 E CA -0.339 56.087 56.400 0.044 0.000 0.969 37 E CB 0.601 30.325 29.700 0.040 0.000 0.999 37 E HN 0.640 nan 8.360 nan 0.000 0.481 38 R N -0.547 119.987 120.500 0.057 0.000 2.594 38 R HA 0.330 4.668 4.340 -0.003 0.000 0.272 38 R C 0.704 177.046 176.300 0.069 0.000 1.074 38 R CA 0.261 56.400 56.100 0.066 0.000 1.105 38 R CB 0.290 30.627 30.300 0.061 0.000 1.008 38 R HN 0.688 nan 8.270 nan 0.000 0.472 39 G N 1.232 110.075 108.800 0.071 0.000 2.162 39 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 39 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 39 G C 0.677 175.607 174.900 0.051 0.000 0.976 39 G CA 0.652 45.788 45.100 0.061 0.000 0.655 39 G HN 0.891 nan 8.290 nan 0.000 0.533 40 T N -2.206 112.383 114.554 0.059 0.000 3.129 40 T HA 0.450 4.798 4.350 -0.003 0.000 0.251 40 T C 2.121 176.860 174.700 0.065 0.000 1.117 40 T CA 1.379 63.510 62.100 0.052 0.000 1.034 40 T CB 0.389 69.295 68.868 0.063 0.000 0.968 40 T HN 2.174 nan 8.240 nan 0.000 0.526 41 G N 1.320 110.160 108.800 0.067 0.000 2.131 41 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.223 41 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.223 41 G C 0.695 175.632 174.900 0.063 0.000 0.990 41 G CA 0.296 45.437 45.100 0.067 0.000 0.671 41 G HN 0.512 nan 8.290 nan 0.000 0.521 42 K N 0.136 120.590 120.400 0.090 0.000 2.034 42 K HA -0.113 4.205 4.320 -0.003 0.000 0.214 42 K C 2.150 178.712 176.600 -0.063 0.000 1.051 42 K CA 2.022 58.370 56.287 0.102 0.000 0.931 42 K CB -0.229 32.414 32.500 0.239 0.000 0.715 42 K HN 0.531 nan 8.250 nan 0.000 0.446 43 E N 0.444 120.600 120.200 -0.073 0.000 2.118 43 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 43 E C 1.905 178.347 176.600 -0.262 0.000 0.992 43 E CA 0.947 57.116 56.400 -0.384 0.000 0.804 43 E CB 0.007 29.701 29.700 -0.010 0.000 0.741 43 E HN 0.214 nan 8.360 nan 0.000 0.458 44 L N 0.580 121.737 121.223 -0.110 0.000 1.994 44 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 44 L C 2.476 179.292 176.870 -0.091 0.000 1.071 44 L CA 0.698 55.487 54.840 -0.086 0.000 0.745 44 L CB -0.447 41.602 42.059 -0.017 0.000 0.892 44 L HN 0.286 nan 8.230 nan 0.000 0.431 45 I N 0.320 120.857 120.570 -0.055 0.000 2.127 45 I HA -0.296 3.872 4.170 -0.003 0.000 0.241 45 I C 2.908 178.991 176.117 -0.056 0.000 1.075 45 I CA 1.732 63.012 61.300 -0.034 0.000 1.334 45 I CB -1.616 36.387 38.000 0.004 0.000 1.040 45 I HN 0.210 nan 8.210 nan 0.000 0.405 46 A N 0.236 122.971 122.820 -0.142 0.000 1.884 46 A HA -0.304 4.014 4.320 -0.003 0.000 0.219 46 A C 2.658 180.264 177.584 0.037 0.000 1.197 46 A CA 2.743 54.709 52.037 -0.118 0.000 0.637 46 A CB -1.115 17.490 19.000 -0.659 0.000 0.827 46 A HN 0.458 nan 8.150 nan 0.000 0.450 47 S N -0.916 114.685 115.700 -0.165 0.000 2.353 47 S HA -0.242 4.226 4.470 -0.003 0.000 0.222 47 S C 2.208 176.785 174.600 -0.039 0.000 1.035 47 S CA 1.695 59.636 58.200 -0.431 0.000 1.025 47 S CB -0.411 62.447 63.200 -0.571 0.000 0.902 47 S HN 0.596 nan 8.310 nan 0.000 0.440 48 R N 0.175 120.664 120.500 -0.017 0.000 2.103 48 R HA -0.085 4.253 4.340 -0.003 0.000 0.242 48 R C 2.375 178.711 176.300 0.059 0.000 1.142 48 R CA 1.773 57.894 56.100 0.034 0.000 0.960 48 R CB -0.491 29.801 30.300 -0.014 0.000 0.858 48 R HN 0.472 nan 8.270 nan 0.000 0.439 49 L N -0.882 120.377 121.223 0.060 0.000 2.042 49 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 49 L C 2.528 179.456 176.870 0.097 0.000 1.076 49 L CA 1.835 56.722 54.840 0.079 0.000 0.749 49 L CB -0.525 41.597 42.059 0.105 0.000 0.893 49 L HN 0.388 nan 8.230 nan 0.000 0.432 50 H N -0.909 118.174 119.070 0.022 0.000 2.293 50 H HA -0.221 4.333 4.556 -0.002 0.000 0.300 50 H C 1.982 177.218 175.328 -0.153 0.000 1.082 50 H CA 2.052 58.063 56.048 -0.062 0.000 1.308 50 H CB -0.272 29.447 29.762 -0.072 0.000 1.375 50 H HN 0.273 nan 8.280 nan 0.000 0.495 51 Y N -0.396 119.919 120.300 0.026 0.000 2.509 51 Y HA -0.014 4.534 4.550 -0.003 0.000 0.293 51 Y C 2.135 178.014 175.900 -0.035 0.000 1.133 51 Y CA 0.547 58.653 58.100 0.011 0.000 1.283 51 Y CB 0.126 38.598 38.460 0.021 0.000 1.001 51 Y HN 0.210 nan 8.280 nan 0.000 0.555 52 L N -0.699 120.552 121.223 0.048 0.000 2.529 52 L HA 0.039 4.377 4.340 -0.003 0.000 0.223 52 L C 1.377 178.246 176.870 -0.003 0.000 1.113 52 L CA -0.031 54.800 54.840 -0.015 0.000 0.861 52 L CB -0.177 41.868 42.059 -0.023 0.000 1.012 52 L HN 0.132 nan 8.230 nan 0.000 0.461 53 S N -1.296 114.412 115.700 0.013 0.000 2.686 53 S HA 0.067 4.535 4.470 -0.003 0.000 0.270 53 S C 1.413 176.098 174.600 0.141 0.000 1.194 53 S CA 0.009 58.230 58.200 0.035 0.000 0.990 53 S CB 1.368 64.564 63.200 -0.005 0.000 1.029 53 S HN 0.214 nan 8.310 nan 0.000 0.560 54 S N 0.218 115.985 115.700 0.112 0.000 2.461 54 S HA 0.024 4.492 4.470 -0.003 0.000 0.228 54 S C 1.495 176.104 174.600 0.016 0.000 1.005 54 S CA 0.083 58.382 58.200 0.164 0.000 0.942 54 S CB -0.530 62.714 63.200 0.074 0.000 0.776 54 S HN 0.741 nan 8.310 nan 0.000 0.514 55 R N 1.050 121.503 120.500 -0.078 0.000 2.323 55 R HA 0.089 4.427 4.340 -0.003 0.000 0.198 55 R C 1.843 177.873 176.300 -0.449 0.000 0.988 55 R CA 0.669 56.647 56.100 -0.204 0.000 1.041 55 R CB -0.405 29.843 30.300 -0.087 0.000 0.926 55 R HN 0.800 nan 8.270 nan 0.000 0.476 56 W N 0.998 122.021 121.300 -0.462 0.000 2.316 56 W HA -0.265 4.393 4.660 -0.003 0.000 0.279 56 W C 0.575 176.959 176.519 -0.224 0.000 1.208 56 W CA 0.889 57.906 57.345 -0.546 0.000 1.182 56 W CB -0.542 28.805 29.460 -0.190 0.000 1.134 56 W HN 0.222 nan 8.180 nan 0.000 0.560 57 Q N 0.491 119.783 119.800 -0.846 0.000 2.384 57 Q HA 0.170 4.508 4.340 -0.003 0.000 0.207 57 Q C 1.582 177.443 176.000 -0.231 0.000 0.904 57 Q CA 0.343 55.754 55.803 -0.653 0.000 0.933 57 Q CB 0.425 28.558 28.738 -1.007 0.000 1.077 57 Q HN 0.227 nan 8.270 nan 0.000 0.522 58 G N 2.010 110.727 108.800 -0.138 0.000 2.588 58 G HA2 0.245 4.203 3.960 -0.003 0.000 0.278 58 G HA3 0.245 4.203 3.960 -0.003 0.000 0.278 58 G C -2.473 172.511 174.900 0.140 0.000 1.307 58 G CA -0.860 44.246 45.100 0.009 0.000 1.016 58 G HN -0.014 nan 8.290 nan 0.000 0.503 59 P HA 0.274 nan 4.420 nan 0.000 0.276 59 P C -1.484 175.704 177.300 -0.187 0.000 1.244 59 P CA -0.324 62.778 63.100 0.003 0.000 0.801 59 P CB 1.335 33.021 31.700 -0.024 0.000 1.006 60 F N 3.519 123.230 119.950 -0.397 0.000 2.403 60 F HA 0.419 4.945 4.527 -0.002 0.000 0.355 60 F C -0.855 174.812 175.800 -0.221 0.000 1.119 60 F CA -0.984 56.672 58.000 -0.573 0.000 1.007 60 F CB 0.516 39.141 39.000 -0.625 0.000 1.194 60 F HN 0.048 nan 8.300 nan 0.000 0.443 61 I N 3.715 123.874 120.570 -0.685 0.000 2.707 61 I HA 0.528 4.697 4.170 -0.003 0.000 0.309 61 I C -0.100 175.697 176.117 -0.533 0.000 1.001 61 I CA -0.700 60.332 61.300 -0.447 0.000 1.129 61 I CB 1.617 39.425 38.000 -0.320 0.000 1.308 61 I HN 0.514 nan 8.210 nan 0.000 0.466 62 S N 3.552 119.108 115.700 -0.240 0.000 2.627 62 S HA 0.868 5.337 4.470 -0.003 0.000 0.283 62 S C -1.318 173.202 174.600 -0.133 0.000 1.127 62 S CA -0.537 57.601 58.200 -0.104 0.000 0.863 62 S CB 2.792 66.074 63.200 0.136 0.000 1.121 62 S HN 0.449 nan 8.310 nan 0.000 0.479 63 L N 2.410 123.528 121.223 -0.176 0.000 2.666 63 L HA 0.483 4.821 4.340 -0.003 0.000 0.259 63 L C -1.915 174.834 176.870 -0.202 0.000 0.919 63 L CA -0.315 54.422 54.840 -0.172 0.000 0.927 63 L CB 1.834 43.766 42.059 -0.211 0.000 1.423 63 L HN 0.688 nan 8.230 nan 0.000 0.426 64 N N 3.827 122.454 118.700 -0.121 0.000 2.609 64 N HA 0.191 4.929 4.740 -0.003 0.000 0.234 64 N C 0.816 176.278 175.510 -0.079 0.000 1.001 64 N CA -0.175 52.811 53.050 -0.107 0.000 0.926 64 N CB 1.018 39.476 38.487 -0.048 0.000 1.130 64 N HN 0.893 nan 8.380 nan 0.000 0.510 65 C N 2.353 121.598 119.300 -0.093 0.000 2.401 65 C HA -0.178 4.280 4.460 -0.003 0.000 0.276 65 C C 2.689 177.668 174.990 -0.020 0.000 1.233 65 C CA 1.227 60.214 59.018 -0.051 0.000 1.753 65 C CB -1.373 26.343 27.740 -0.040 0.000 2.029 65 C HN 0.844 nan 8.230 nan 0.000 0.478 66 A N 0.584 123.393 122.820 -0.017 0.000 2.032 66 A HA 0.005 4.323 4.320 -0.003 0.000 0.221 66 A C 2.341 179.926 177.584 0.002 0.000 1.165 66 A CA 2.150 54.187 52.037 -0.001 0.000 0.645 66 A CB -0.734 18.266 19.000 0.001 0.000 0.807 66 A HN 0.647 nan 8.150 nan 0.000 0.453 67 A N -0.661 122.157 122.820 -0.004 0.000 1.930 67 A HA 0.233 4.551 4.320 -0.003 0.000 0.217 67 A C 1.137 178.725 177.584 0.006 0.000 1.175 67 A CA 0.748 52.786 52.037 0.002 0.000 0.627 67 A CB -0.349 18.650 19.000 -0.002 0.000 0.815 67 A HN 0.462 nan 8.150 nan 0.000 0.443 68 L N 0.162 121.388 121.223 0.006 0.000 2.375 68 L HA 0.311 4.649 4.340 -0.003 0.000 0.268 68 L C 0.031 176.913 176.870 0.018 0.000 1.058 68 L CA -0.956 53.892 54.840 0.013 0.000 0.803 68 L CB 0.965 43.034 42.059 0.017 0.000 1.212 68 L HN 0.493 nan 8.230 nan 0.000 0.451 69 N N -0.887 117.826 118.700 0.021 0.000 2.483 69 N HA 0.038 4.776 4.740 -0.003 0.000 0.269 69 N C 0.576 176.105 175.510 0.032 0.000 1.209 69 N CA -0.589 52.474 53.050 0.023 0.000 0.969 69 N CB 0.816 39.313 38.487 0.017 0.000 1.173 69 N HN 0.721 nan 8.380 nan 0.000 0.475 70 E N 0.873 121.094 120.200 0.033 0.000 2.119 70 E HA -0.453 3.895 4.350 -0.003 0.000 0.221 70 E C 0.857 177.490 176.600 0.056 0.000 1.062 70 E CA 2.041 58.468 56.400 0.044 0.000 0.894 70 E CB -0.177 29.544 29.700 0.036 0.000 0.785 70 E HN 0.656 nan 8.360 nan 0.000 0.472 71 N N 0.170 118.895 118.700 0.042 0.000 2.223 71 N HA -0.165 4.573 4.740 -0.003 0.000 0.185 71 N C 1.837 177.383 175.510 0.060 0.000 1.016 71 N CA 0.857 53.934 53.050 0.045 0.000 0.863 71 N CB -0.294 38.205 38.487 0.021 0.000 0.983 71 N HN 0.198 nan 8.380 nan 0.000 0.429 72 L N 0.989 122.242 121.223 0.051 0.000 2.072 72 L HA 0.013 4.351 4.340 -0.003 0.000 0.205 72 L C 2.070 178.990 176.870 0.083 0.000 1.079 72 L CA 1.024 55.900 54.840 0.060 0.000 0.752 72 L CB -0.936 41.145 42.059 0.037 0.000 0.906 72 L HN 0.051 nan 8.230 nan 0.000 0.436 73 L N -0.291 120.974 121.223 0.069 0.000 2.046 73 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 73 L C 2.126 179.057 176.870 0.103 0.000 1.077 73 L CA 2.175 57.052 54.840 0.061 0.000 0.747 73 L CB -1.013 41.074 42.059 0.047 0.000 0.896 73 L HN 0.455 nan 8.230 nan 0.000 0.432 74 D N -0.931 119.570 120.400 0.170 0.000 2.103 74 D HA -0.247 4.391 4.640 -0.003 0.000 0.190 74 D C 2.225 178.745 176.300 0.367 0.000 0.997 74 D CA 2.022 56.211 54.000 0.315 0.000 0.833 74 D CB -0.110 40.832 40.800 0.237 0.000 0.961 74 D HN 0.555 nan 8.370 nan 0.000 0.447 75 S N -0.903 114.967 115.700 0.282 0.000 2.453 75 S HA -0.104 4.364 4.470 -0.003 0.000 0.231 75 S C 1.877 176.646 174.600 0.282 0.000 1.005 75 S CA 0.874 59.289 58.200 0.357 0.000 0.949 75 S CB -0.179 63.311 63.200 0.483 0.000 0.774 75 S HN 0.210 nan 8.310 nan 0.000 0.510 76 E N 1.171 121.484 120.200 0.188 0.000 2.274 76 E HA 0.149 4.498 4.350 -0.003 0.000 0.194 76 E C 1.649 178.225 176.600 -0.041 0.000 0.996 76 E CA 0.656 57.126 56.400 0.117 0.000 0.840 76 E CB -0.319 29.426 29.700 0.075 0.000 0.772 76 E HN 0.589 nan 8.360 nan 0.000 0.491 77 L N -1.253 119.889 121.223 -0.136 0.000 2.189 77 L HA 0.088 4.426 4.340 -0.003 0.000 0.199 77 L C 0.968 177.580 176.870 -0.431 0.000 1.074 77 L CA 0.562 55.140 54.840 -0.437 0.000 0.783 77 L CB 0.002 41.546 42.059 -0.859 0.000 0.955 77 L HN 0.147 nan 8.230 nan 0.000 0.460 78 F N -0.211 119.826 119.950 0.146 0.000 2.695 78 F HA 0.425 4.948 4.527 -0.006 0.000 0.303 78 F C 1.341 177.159 175.800 0.030 0.000 1.091 78 F CA 0.188 58.247 58.000 0.099 0.000 1.300 78 F CB -0.409 38.622 39.000 0.052 0.000 1.071 78 F HN 0.122 nan 8.300 nan 0.000 0.578 79 G N 1.062 109.927 108.800 0.108 0.000 2.698 79 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.233 79 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.233 79 G C -0.880 174.091 174.900 0.120 0.000 1.352 79 G CA -0.064 45.005 45.100 -0.052 0.000 0.879 79 G HN 0.918 nan 8.290 nan 0.000 0.567 80 H N -2.738 116.399 119.070 0.111 0.000 2.935 80 H HA 0.618 5.176 4.556 0.003 0.000 0.297 80 H C -1.016 174.374 175.328 0.104 0.000 1.423 80 H CA -0.389 55.730 56.048 0.118 0.000 1.161 80 H CB 0.338 30.185 29.762 0.141 0.000 1.841 80 H HN 0.516 nan 8.280 nan 0.000 0.506 81 E N 1.006 121.384 120.200 0.297 0.000 2.029 81 E HA 0.468 4.816 4.350 -0.003 0.000 0.276 81 E C 0.125 176.888 176.600 0.272 0.000 1.163 81 E CA 0.121 56.642 56.400 0.200 0.000 0.909 81 E CB 0.730 30.502 29.700 0.119 0.000 1.046 81 E HN 0.687 nan 8.360 nan 0.000 0.406 90 K N 0.134 120.553 120.400 0.030 0.000 2.353 90 K HA 0.579 4.897 4.320 -0.003 0.000 0.195 90 K C 0.779 177.404 176.600 0.041 0.000 1.031 90 K CA 0.814 57.120 56.287 0.033 0.000 1.079 90 K CB 0.883 33.396 32.500 0.023 0.000 0.857 90 K HN 0.404 nan 8.250 nan 0.000 0.535 91 R N 0.201 120.725 120.500 0.039 0.000 2.633 91 R HA 0.154 4.492 4.340 -0.003 0.000 0.256 91 R C -2.263 174.041 176.300 0.007 0.000 1.131 91 R CA -0.596 55.522 56.100 0.030 0.000 0.994 91 R CB 1.099 31.402 30.300 0.006 0.000 1.261 91 R HN 0.505 nan 8.270 nan 0.000 0.446 92 H N 4.999 123.970 119.070 -0.165 0.000 2.741 92 H HA 0.473 5.028 4.556 -0.002 0.000 0.282 92 H C -2.265 172.895 175.328 -0.280 0.000 1.122 92 H CA -1.728 54.151 56.048 -0.283 0.000 1.293 92 H CB 0.957 30.387 29.762 -0.553 0.000 1.415 92 H HN 0.231 nan 8.280 nan 0.000 0.472 93 P HA 0.170 nan 4.420 nan 0.000 0.269 93 P C 0.178 177.128 177.300 -0.582 0.000 1.215 93 P CA -0.034 62.804 63.100 -0.438 0.000 0.780 93 P CB 1.014 32.574 31.700 -0.234 0.000 0.898 94 G N 1.358 109.987 108.800 -0.284 0.000 2.491 94 G HA2 0.195 4.153 3.960 -0.003 0.000 0.327 94 G HA3 0.195 4.153 3.960 -0.003 0.000 0.327 94 G C 0.730 175.544 174.900 -0.142 0.000 1.189 94 G CA -0.510 44.473 45.100 -0.194 0.000 0.956 94 G HN 0.220 nan 8.290 nan 0.000 0.491 95 R N 0.139 120.538 120.500 -0.169 0.000 2.159 95 R HA -0.064 4.274 4.340 -0.003 0.000 0.237 95 R C 2.024 178.189 176.300 -0.225 0.000 1.131 95 R CA 0.821 56.791 56.100 -0.217 0.000 0.982 95 R CB -0.793 29.327 30.300 -0.299 0.000 0.868 95 R HN 0.618 nan 8.270 nan 0.000 0.453 96 F N 1.366 121.212 119.950 -0.174 0.000 2.102 96 F HA -0.181 4.343 4.527 -0.005 0.000 0.298 96 F C 2.293 178.042 175.800 -0.085 0.000 1.105 96 F CA 1.548 59.476 58.000 -0.121 0.000 1.239 96 F CB -0.032 38.913 39.000 -0.092 0.000 0.991 96 F HN 0.131 nan 8.300 nan 0.000 0.474 97 E N -0.258 120.005 120.200 0.105 0.000 2.072 97 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 97 E C 2.079 178.671 176.600 -0.012 0.000 0.985 97 E CA 0.845 57.266 56.400 0.036 0.000 0.801 97 E CB -0.208 29.490 29.700 -0.004 0.000 0.750 97 E HN 0.374 nan 8.360 nan 0.000 0.452 98 R N 0.391 120.860 120.500 -0.051 0.000 2.237 98 R HA 0.001 4.339 4.340 -0.003 0.000 0.219 98 R C 1.710 177.967 176.300 -0.072 0.000 1.080 98 R CA 0.942 57.002 56.100 -0.066 0.000 0.995 98 R CB -0.003 30.244 30.300 -0.089 0.000 0.875 98 R HN 0.077 nan 8.270 nan 0.000 0.462 99 A N 0.882 123.653 122.820 -0.082 0.000 2.348 99 A HA 0.006 4.324 4.320 -0.003 0.000 0.224 99 A C -0.013 177.551 177.584 -0.033 0.000 1.227 99 A CA -0.433 51.546 52.037 -0.097 0.000 0.885 99 A CB 0.100 18.990 19.000 -0.184 0.000 0.933 99 A HN 0.171 nan 8.150 nan 0.000 0.506 100 D N -0.121 120.280 120.400 0.000 0.000 2.648 100 D HA 0.272 4.910 4.640 -0.003 0.000 0.229 100 D C 1.435 177.740 176.300 0.008 0.000 1.119 100 D CA 2.008 56.021 54.000 0.021 0.000 0.850 100 D CB 0.094 40.904 40.800 0.018 0.000 1.169 100 D HN 0.620 nan 8.370 nan 0.000 0.489 101 G N 2.012 110.821 108.800 0.015 0.000 2.168 101 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.263 101 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.263 101 G C 0.590 175.500 174.900 0.017 0.000 0.977 101 G CA 0.486 45.588 45.100 0.004 0.000 0.659 101 G HN 0.949 nan 8.290 nan 0.000 0.533 102 G N -1.990 106.831 108.800 0.034 0.000 3.214 102 G HA2 0.760 4.718 3.960 -0.003 0.000 0.188 102 G HA3 0.760 4.718 3.960 -0.003 0.000 0.188 102 G C -0.706 174.239 174.900 0.076 0.000 1.126 102 G CA 0.558 45.713 45.100 0.092 0.000 0.796 102 G HN 0.793 nan 8.290 nan 0.000 0.631 103 T N 0.385 114.937 114.554 -0.004 0.000 2.861 103 T HA 0.529 4.878 4.350 -0.003 0.000 0.287 103 T C -1.456 173.078 174.700 -0.277 0.000 1.003 103 T CA -0.250 61.821 62.100 -0.048 0.000 0.977 103 T CB 1.970 70.921 68.868 0.138 0.000 0.996 103 T HN 0.434 nan 8.240 nan 0.000 0.448 104 L N 3.692 124.772 121.223 -0.239 0.000 2.305 104 L HA 0.692 5.030 4.340 -0.003 0.000 0.284 104 L C -1.380 175.350 176.870 -0.234 0.000 1.013 104 L CA -0.947 53.682 54.840 -0.352 0.000 0.819 104 L CB 0.624 42.394 42.059 -0.482 0.000 1.227 104 L HN 0.632 nan 8.230 nan 0.000 0.417 105 F N 6.493 126.155 119.950 -0.479 0.000 2.361 105 F HA 0.520 5.046 4.527 -0.001 0.000 0.364 105 F C -1.146 174.524 175.800 -0.216 0.000 1.120 105 F CA -0.994 56.825 58.000 -0.302 0.000 1.102 105 F CB 0.655 39.462 39.000 -0.322 0.000 1.183 105 F HN 0.325 nan 8.300 nan 0.000 0.476 106 L N 6.323 127.202 121.223 -0.574 0.000 2.264 106 L HA 0.285 4.624 4.340 -0.003 0.000 0.287 106 L C -0.380 176.049 176.870 -0.735 0.000 1.039 106 L CA -0.629 53.878 54.840 -0.554 0.000 0.829 106 L CB 0.819 42.711 42.059 -0.278 0.000 1.211 106 L HN 0.520 nan 8.230 nan 0.000 0.427 107 D N 2.561 122.478 120.400 -0.805 0.000 2.294 107 D HA 0.133 4.771 4.640 -0.003 0.000 0.250 107 D C 0.213 176.372 176.300 -0.235 0.000 1.058 107 D CA -0.090 53.570 54.000 -0.566 0.000 0.950 107 D CB 1.026 41.554 40.800 -0.453 0.000 1.158 107 D HN 0.495 nan 8.370 nan 0.000 0.453 108 E N 0.336 120.464 120.200 -0.121 0.000 2.297 108 E HA -0.249 4.099 4.350 -0.003 0.000 0.228 108 E C 0.787 177.366 176.600 -0.035 0.000 1.213 108 E CA -0.087 56.282 56.400 -0.053 0.000 0.712 108 E CB -0.897 28.782 29.700 -0.035 0.000 1.202 108 E HN 0.374 nan 8.360 nan 0.000 0.376 109 L N -0.060 121.145 121.223 -0.031 0.000 2.083 109 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 109 L C 2.305 179.245 176.870 0.117 0.000 1.083 109 L CA 2.372 57.236 54.840 0.040 0.000 0.752 109 L CB -0.305 41.790 42.059 0.061 0.000 0.899 109 L HN 0.384 nan 8.230 nan 0.000 0.433 110 A N -1.267 121.583 122.820 0.049 0.000 2.139 110 A HA -0.253 4.065 4.320 -0.003 0.000 0.221 110 A C 2.250 179.902 177.584 0.113 0.000 1.159 110 A CA 2.108 54.180 52.037 0.058 0.000 0.662 110 A CB -1.268 17.714 19.000 -0.030 0.000 0.796 110 A HN 0.660 nan 8.150 nan 0.000 0.463 111 T N -3.193 111.408 114.554 0.080 0.000 3.065 111 T HA 0.519 4.867 4.350 -0.003 0.000 0.252 111 T C 0.826 175.571 174.700 0.075 0.000 1.099 111 T CA 0.496 62.635 62.100 0.066 0.000 1.063 111 T CB -0.445 68.444 68.868 0.035 0.000 0.948 111 T HN 0.696 nan 8.240 nan 0.000 0.506 112 A N 3.094 125.972 122.820 0.097 0.000 2.498 112 A HA 0.512 4.830 4.320 -0.003 0.000 0.239 112 A C -2.379 175.248 177.584 0.072 0.000 1.068 112 A CA -1.102 50.985 52.037 0.082 0.000 0.766 112 A CB -0.221 18.837 19.000 0.095 0.000 1.003 112 A HN 0.324 nan 8.150 nan 0.000 0.497 113 P HA 0.121 nan 4.420 nan 0.000 0.274 113 P C 1.120 178.423 177.300 0.005 0.000 1.231 113 P CA -0.543 62.577 63.100 0.034 0.000 0.790 113 P CB 0.434 32.156 31.700 0.036 0.000 0.951 114 M N 1.258 120.849 119.600 -0.015 0.000 2.108 114 M HA -0.194 4.284 4.480 -0.003 0.000 0.257 114 M C 1.927 178.199 176.300 -0.048 0.000 1.071 114 M CA 2.132 57.399 55.300 -0.055 0.000 1.093 114 M CB -1.409 31.166 32.600 -0.042 0.000 1.345 114 M HN 0.534 nan 8.290 nan 0.000 0.403 115 M N -0.063 119.525 119.600 -0.020 0.000 2.082 115 M HA -0.218 4.261 4.480 -0.003 0.000 0.258 115 M C 2.021 178.313 176.300 -0.014 0.000 1.071 115 M CA 2.007 57.294 55.300 -0.021 0.000 1.103 115 M CB -0.249 32.348 32.600 -0.005 0.000 1.307 115 M HN 0.084 nan 8.290 nan 0.000 0.409 116 V N 0.929 120.869 119.914 0.042 0.000 2.295 116 V HA -0.311 3.807 4.120 -0.003 0.000 0.246 116 V C 2.323 178.479 176.094 0.103 0.000 1.049 116 V CA 2.240 64.622 62.300 0.137 0.000 1.024 116 V CB -1.017 30.921 31.823 0.191 0.000 0.648 116 V HN 0.600 nan 8.190 nan 0.000 0.447 117 Q N -0.517 119.286 119.800 0.004 0.000 2.045 117 Q HA -0.279 4.059 4.340 -0.003 0.000 0.206 117 Q C 2.485 178.437 176.000 -0.080 0.000 0.991 117 Q CA 2.030 57.779 55.803 -0.090 0.000 0.851 117 Q CB -0.328 28.233 28.738 -0.296 0.000 0.911 117 Q HN 0.566 nan 8.270 nan 0.000 0.418 118 E N 1.241 121.387 120.200 -0.091 0.000 2.051 118 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 118 E C 1.822 178.376 176.600 -0.076 0.000 0.991 118 E CA 1.342 57.690 56.400 -0.086 0.000 0.799 118 E CB -0.004 29.647 29.700 -0.081 0.000 0.748 118 E HN 0.190 nan 8.360 nan 0.000 0.449 119 K N 0.102 120.446 120.400 -0.093 0.000 2.097 119 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 119 K C 2.326 178.866 176.600 -0.100 0.000 1.049 119 K CA 1.028 57.191 56.287 -0.205 0.000 0.933 119 K CB -0.206 32.043 32.500 -0.417 0.000 0.717 119 K HN 0.081 nan 8.250 nan 0.000 0.442 120 L N 1.131 122.428 121.223 0.122 0.000 2.093 120 L HA -0.108 4.231 4.340 -0.003 0.000 0.208 120 L C 1.906 178.841 176.870 0.109 0.000 1.085 120 L CA 1.363 56.365 54.840 0.270 0.000 0.755 120 L CB -0.680 41.554 42.059 0.292 0.000 0.904 120 L HN 0.231 nan 8.230 nan 0.000 0.435 121 L N 0.342 121.580 121.223 0.025 0.000 1.994 121 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 121 L C 2.988 179.824 176.870 -0.056 0.000 1.071 121 L CA 2.808 57.638 54.840 -0.016 0.000 0.745 121 L CB -1.285 40.742 42.059 -0.054 0.000 0.892 121 L HN 0.336 nan 8.230 nan 0.000 0.431 122 R N -0.736 119.723 120.500 -0.070 0.000 2.112 122 R HA -0.182 4.156 4.340 -0.003 0.000 0.242 122 R C 2.192 178.474 176.300 -0.030 0.000 1.137 122 R CA 2.534 58.595 56.100 -0.065 0.000 0.944 122 R CB -2.217 28.092 30.300 0.015 0.000 0.857 122 R HN 0.432 nan 8.270 nan 0.000 0.435 123 V N 1.194 121.076 119.914 -0.052 0.000 2.252 123 V HA -0.294 3.824 4.120 -0.003 0.000 0.249 123 V C 2.581 178.635 176.094 -0.067 0.000 1.056 123 V CA 2.273 64.507 62.300 -0.110 0.000 1.022 123 V CB -0.574 31.049 31.823 -0.333 0.000 0.641 123 V HN 0.594 nan 8.190 nan 0.000 0.445 124 I N -0.280 120.275 120.570 -0.025 0.000 2.118 124 I HA -0.303 3.865 4.170 -0.003 0.000 0.241 124 I C 2.632 178.740 176.117 -0.015 0.000 1.070 124 I CA 2.015 63.327 61.300 0.020 0.000 1.327 124 I CB -0.445 37.586 38.000 0.052 0.000 1.034 124 I HN 0.451 nan 8.210 nan 0.000 0.405 125 E N -0.096 120.056 120.200 -0.079 0.000 2.016 125 E HA -0.196 4.152 4.350 -0.003 0.000 0.190 125 E C 2.071 178.617 176.600 -0.091 0.000 0.985 125 E CA 1.227 57.541 56.400 -0.144 0.000 0.802 125 E CB -0.203 29.314 29.700 -0.305 0.000 0.762 125 E HN 0.438 nan 8.360 nan 0.000 0.448 126 Y N 0.293 120.573 120.300 -0.035 0.000 2.616 126 Y HA 0.078 4.626 4.550 -0.004 0.000 0.296 126 Y C 1.740 177.613 175.900 -0.046 0.000 1.154 126 Y CA 0.680 58.755 58.100 -0.041 0.000 1.325 126 Y CB -0.364 38.064 38.460 -0.053 0.000 1.007 126 Y HN 0.190 nan 8.280 nan 0.000 0.542 127 G N 0.863 109.714 108.800 0.085 0.000 2.244 127 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.274 127 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.274 127 G C -0.208 174.696 174.900 0.007 0.000 1.002 127 G CA 0.830 45.950 45.100 0.033 0.000 0.740 127 G HN 0.498 nan 8.290 nan 0.000 0.516 128 E N -1.107 119.095 120.200 0.005 0.000 2.331 128 E HA 0.726 5.074 4.350 -0.003 0.000 0.275 128 E C -0.298 176.263 176.600 -0.064 0.000 0.895 128 E CA -1.265 55.115 56.400 -0.032 0.000 0.753 128 E CB 1.247 30.928 29.700 -0.031 0.000 1.216 128 E HN 0.151 nan 8.360 nan 0.000 0.434 129 L N 1.723 122.904 121.223 -0.069 0.000 2.326 129 L HA 0.430 4.769 4.340 -0.003 0.000 0.278 129 L C 0.336 177.170 176.870 -0.059 0.000 1.092 129 L CA -0.864 53.941 54.840 -0.059 0.000 0.810 129 L CB 0.898 42.956 42.059 -0.001 0.000 1.153 129 L HN 0.652 nan 8.230 nan 0.000 0.439 130 E N 3.731 123.877 120.200 -0.089 0.000 2.349 130 E HA 0.441 4.789 4.350 -0.003 0.000 0.265 130 E C -0.723 175.845 176.600 -0.053 0.000 1.064 130 E CA -0.207 56.142 56.400 -0.084 0.000 0.886 130 E CB 1.008 30.641 29.700 -0.111 0.000 1.036 130 E HN 0.465 nan 8.360 nan 0.000 0.413 131 R N 2.214 122.690 120.500 -0.040 0.000 2.680 131 R HA 0.480 4.818 4.340 -0.003 0.000 0.269 131 R C -0.872 175.419 176.300 -0.015 0.000 1.026 131 R CA -0.624 55.466 56.100 -0.016 0.000 0.889 131 R CB 1.122 31.418 30.300 -0.006 0.000 1.241 131 R HN 0.473 nan 8.270 nan 0.000 0.463 132 V N 0.252 120.165 119.914 -0.001 0.000 3.842 132 V HA 0.777 4.895 4.120 -0.003 0.000 0.281 132 V C 0.805 176.902 176.094 0.005 0.000 1.228 132 V CA -0.062 62.237 62.300 -0.001 0.000 0.897 132 V CB 0.683 32.509 31.823 0.004 0.000 1.257 132 V HN 1.034 nan 8.190 nan 0.000 0.451 133 G N -0.544 108.260 108.800 0.006 0.000 2.273 133 G HA2 0.133 4.091 3.960 -0.003 0.000 0.280 133 G HA3 0.133 4.091 3.960 -0.003 0.000 0.280 133 G C 1.284 176.186 174.900 0.003 0.000 1.047 133 G CA 0.690 45.795 45.100 0.009 0.000 0.869 133 G HN 2.725 nan 8.290 nan 0.000 0.502 134 G N -1.718 107.081 108.800 -0.003 0.000 2.258 134 G HA2 0.026 3.984 3.960 -0.003 0.000 0.274 134 G HA3 0.026 3.984 3.960 -0.003 0.000 0.274 134 G C 0.437 175.333 174.900 -0.007 0.000 1.021 134 G CA 1.357 46.454 45.100 -0.006 0.000 0.798 134 G HN 2.159 nan 8.290 nan 0.000 0.507 135 S N -1.016 114.679 115.700 -0.007 0.000 2.482 135 S HA 0.639 5.107 4.470 -0.003 0.000 0.303 135 S C 0.241 174.832 174.600 -0.015 0.000 1.091 135 S CA -0.462 57.733 58.200 -0.008 0.000 1.057 135 S CB 1.306 64.504 63.200 -0.002 0.000 1.031 135 S HN 0.362 nan 8.310 nan 0.000 0.485 136 Q N 3.314 123.103 119.800 -0.018 0.000 2.432 136 Q HA 0.348 4.686 4.340 -0.003 0.000 0.264 136 Q C -2.220 173.763 176.000 -0.029 0.000 1.035 136 Q CA -0.730 55.058 55.803 -0.026 0.000 0.908 136 Q CB -0.075 28.647 28.738 -0.026 0.000 1.280 136 Q HN 0.477 nan 8.270 nan 0.000 0.455 137 P HA -0.029 nan 4.420 nan 0.000 0.269 137 P C -0.906 176.374 177.300 -0.034 0.000 1.211 137 P CA 0.213 63.287 63.100 -0.045 0.000 0.781 137 P CB 0.466 32.126 31.700 -0.067 0.000 0.877 138 L N 2.499 123.705 121.223 -0.028 0.000 2.289 138 L HA 0.262 4.600 4.340 -0.003 0.000 0.285 138 L C 0.526 177.384 176.870 -0.020 0.000 1.049 138 L CA -0.663 54.166 54.840 -0.018 0.000 0.804 138 L CB 0.927 42.982 42.059 -0.006 0.000 1.195 138 L HN 0.225 nan 8.230 nan 0.000 0.428 139 Q N 3.729 123.520 119.800 -0.014 0.000 2.303 139 Q HA 0.417 4.755 4.340 -0.003 0.000 0.257 139 Q C -0.571 175.431 176.000 0.003 0.000 0.941 139 Q CA -0.309 55.488 55.803 -0.009 0.000 0.931 139 Q CB 2.140 30.872 28.738 -0.009 0.000 1.215 139 Q HN 0.504 nan 8.270 nan 0.000 0.437 140 V N 0.543 120.462 119.914 0.008 0.000 2.769 140 V HA 0.682 4.800 4.120 -0.003 0.000 0.312 140 V C -0.538 175.584 176.094 0.047 0.000 1.061 140 V CA -1.096 61.226 62.300 0.037 0.000 0.931 140 V CB 2.263 34.127 31.823 0.068 0.000 1.010 140 V HN 0.678 nan 8.190 nan 0.000 0.433 141 N N 2.333 121.067 118.700 0.057 0.000 2.682 141 N HA 0.614 5.352 4.740 -0.003 0.000 0.252 141 N C -1.474 174.079 175.510 0.071 0.000 1.081 141 N CA -0.218 52.864 53.050 0.052 0.000 0.844 141 N CB 1.394 39.898 38.487 0.028 0.000 1.167 141 N HN 0.723 nan 8.380 nan 0.000 0.523 142 V N 2.628 122.607 119.914 0.108 0.000 2.709 142 V HA 0.529 4.647 4.120 -0.003 0.000 0.308 142 V C -0.106 176.047 176.094 0.098 0.000 1.062 142 V CA -0.975 61.391 62.300 0.110 0.000 0.901 142 V CB 1.871 33.802 31.823 0.179 0.000 1.003 142 V HN 0.471 nan 8.190 nan 0.000 0.425 143 R N 3.187 123.727 120.500 0.066 0.000 2.265 143 R HA 0.453 4.792 4.340 -0.003 0.000 0.314 143 R C -1.135 175.201 176.300 0.060 0.000 1.053 143 R CA -0.554 55.585 56.100 0.066 0.000 0.931 143 R CB 1.148 31.492 30.300 0.073 0.000 1.024 143 R HN 0.579 nan 8.270 nan 0.000 0.457 144 L N 4.977 126.246 121.223 0.078 0.000 2.325 144 L HA 0.463 4.801 4.340 -0.003 0.000 0.279 144 L C -1.132 175.796 176.870 0.096 0.000 1.054 144 L CA -0.341 54.540 54.840 0.069 0.000 0.804 144 L CB 1.835 43.960 42.059 0.111 0.000 1.200 144 L HN 0.321 nan 8.230 nan 0.000 0.436 145 V N 3.686 123.662 119.914 0.103 0.000 2.686 145 V HA 0.567 4.686 4.120 -0.003 0.000 0.306 145 V C -0.855 175.355 176.094 0.195 0.000 1.065 145 V CA -0.584 61.831 62.300 0.191 0.000 0.894 145 V CB 1.718 33.705 31.823 0.272 0.000 1.004 145 V HN 0.936 nan 8.190 nan 0.000 0.424 146 C N 2.977 122.382 119.300 0.175 0.000 2.797 146 C HA 0.995 5.453 4.460 -0.003 0.000 0.306 146 C C 0.303 175.368 174.990 0.125 0.000 1.207 146 C CA -0.718 58.342 59.018 0.070 0.000 1.507 146 C CB 1.366 29.134 27.740 0.047 0.000 2.028 146 C HN 1.105 nan 8.230 nan 0.000 0.475 147 A N 1.151 123.995 122.820 0.041 0.000 2.469 147 A HA 1.001 5.319 4.320 -0.003 0.000 0.299 147 A C -0.599 176.994 177.584 0.015 0.000 1.098 147 A CA -0.390 51.708 52.037 0.102 0.000 0.737 147 A CB 1.961 21.116 19.000 0.257 0.000 1.312 147 A HN 1.012 nan 8.150 nan 0.000 0.414 148 T N -0.715 113.855 114.554 0.026 0.000 2.831 148 T HA 0.333 4.681 4.350 -0.003 0.000 0.333 148 T C -0.760 173.942 174.700 0.002 0.000 1.684 148 T CA -0.248 61.849 62.100 -0.005 0.000 1.049 148 T CB 1.343 70.183 68.868 -0.045 0.000 1.518 148 T HN 0.759 nan 8.240 nan 0.000 0.491 149 N N 1.054 119.753 118.700 -0.002 0.000 2.187 149 N HA 0.479 5.217 4.740 -0.003 0.000 0.212 149 N C 0.252 175.752 175.510 -0.016 0.000 1.152 149 N CA 0.305 53.357 53.050 0.002 0.000 0.872 149 N CB 0.465 38.961 38.487 0.015 0.000 1.025 149 N HN 0.790 nan 8.380 nan 0.000 0.514 150 A N -0.363 122.434 122.820 -0.038 0.000 2.246 150 A HA 0.321 4.639 4.320 -0.003 0.000 0.291 150 A C -0.258 177.282 177.584 -0.073 0.000 1.103 150 A CA -0.459 51.546 52.037 -0.054 0.000 0.844 150 A CB 0.201 19.159 19.000 -0.069 0.000 1.136 150 A HN 0.306 nan 8.150 nan 0.000 0.500 151 D N 0.960 121.318 120.400 -0.070 0.000 2.518 151 D HA 0.296 4.934 4.640 -0.003 0.000 0.230 151 D C 1.057 177.291 176.300 -0.109 0.000 1.138 151 D CA -0.185 53.773 54.000 -0.071 0.000 0.964 151 D CB -0.014 40.762 40.800 -0.041 0.000 1.011 151 D HN 0.437 nan 8.370 nan 0.000 0.517 152 L N 2.951 124.063 121.223 -0.185 0.000 2.043 152 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 152 L C -0.575 176.208 176.870 -0.145 0.000 1.075 152 L CA 1.326 55.984 54.840 -0.303 0.000 0.752 152 L CB -1.445 40.317 42.059 -0.495 0.000 0.891 152 L HN 0.307 nan 8.230 nan 0.000 0.432 153 P HA -0.175 nan 4.420 nan 0.000 0.215 153 P C 1.557 178.853 177.300 -0.005 0.000 1.153 153 P CA 1.804 64.891 63.100 -0.021 0.000 0.853 153 P CB -0.013 31.676 31.700 -0.019 0.000 0.788 154 A N -0.815 121.993 122.820 -0.019 0.000 1.883 154 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 154 A C 2.193 179.784 177.584 0.012 0.000 1.186 154 A CA 2.053 54.087 52.037 -0.005 0.000 0.624 154 A CB -1.534 17.458 19.000 -0.013 0.000 0.822 154 A HN 0.123 nan 8.150 nan 0.000 0.444 155 M N -0.787 118.816 119.600 0.006 0.000 2.296 155 M HA -0.096 4.382 4.480 -0.003 0.000 0.265 155 M C 1.942 178.308 176.300 0.110 0.000 1.064 155 M CA 0.921 56.252 55.300 0.053 0.000 1.109 155 M CB -0.233 32.395 32.600 0.047 0.000 1.396 155 M HN 0.264 nan 8.290 nan 0.000 0.430 156 V N 0.655 120.635 119.914 0.110 0.000 2.548 156 V HA -0.241 3.877 4.120 -0.003 0.000 0.249 156 V C 1.635 177.775 176.094 0.078 0.000 1.055 156 V CA 1.686 64.067 62.300 0.135 0.000 1.065 156 V CB -0.843 31.059 31.823 0.131 0.000 0.681 156 V HN 0.551 nan 8.190 nan 0.000 0.462 157 N N -0.019 118.712 118.700 0.053 0.000 2.331 157 N HA -0.125 4.614 4.740 -0.003 0.000 0.180 157 N C 1.435 176.965 175.510 0.035 0.000 1.019 157 N CA 0.951 54.022 53.050 0.036 0.000 0.881 157 N CB 0.017 38.518 38.487 0.024 0.000 0.972 157 N HN 0.609 nan 8.380 nan 0.000 0.435 158 E N -0.022 120.202 120.200 0.041 0.000 2.489 158 E HA 0.087 4.435 4.350 -0.003 0.000 0.193 158 E C 0.864 177.489 176.600 0.042 0.000 1.057 158 E CA -0.008 56.413 56.400 0.036 0.000 0.866 158 E CB 0.371 30.093 29.700 0.035 0.000 0.916 158 E HN 0.350 nan 8.360 nan 0.000 0.500 159 G N 2.081 110.912 108.800 0.052 0.000 2.153 159 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.252 159 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.252 159 G C 1.045 175.980 174.900 0.057 0.000 0.994 159 G CA 0.956 46.085 45.100 0.048 0.000 0.698 159 G HN 0.428 nan 8.290 nan 0.000 0.521 160 T N -3.305 111.301 114.554 0.087 0.000 3.081 160 T HA 0.535 4.883 4.350 -0.003 0.000 0.250 160 T C 0.382 175.187 174.700 0.176 0.000 1.100 160 T CA 0.649 62.812 62.100 0.103 0.000 1.038 160 T CB 0.384 69.311 68.868 0.098 0.000 0.962 160 T HN 0.837 nan 8.240 nan 0.000 0.516 161 F N 1.717 121.675 119.950 0.013 0.000 2.574 161 F HA 0.521 5.046 4.527 -0.003 0.000 0.313 161 F C -0.562 175.247 175.800 0.014 0.000 1.130 161 F CA -1.427 56.582 58.000 0.015 0.000 0.936 161 F CB 1.661 40.670 39.000 0.016 0.000 1.219 161 F HN -0.244 nan 8.300 nan 0.000 0.445 162 R N 3.926 124.203 120.500 -0.371 0.000 2.421 162 R HA 0.298 4.636 4.340 -0.003 0.000 0.305 162 R C 0.966 177.252 176.300 -0.024 0.000 1.039 162 R CA 0.553 56.540 56.100 -0.189 0.000 1.003 162 R CB 0.908 31.056 30.300 -0.253 0.000 0.959 162 R HN 0.870 nan 8.270 nan 0.000 0.427 163 A N 3.926 126.778 122.820 0.053 0.000 1.933 163 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 163 A C 1.584 179.207 177.584 0.064 0.000 1.175 163 A CA 1.782 53.874 52.037 0.093 0.000 0.628 163 A CB -0.250 18.788 19.000 0.062 0.000 0.814 163 A HN 0.878 nan 8.150 nan 0.000 0.444 164 D N 0.325 120.734 120.400 0.015 0.000 2.117 164 D HA -0.190 4.448 4.640 -0.003 0.000 0.197 164 D C 1.780 178.090 176.300 0.016 0.000 0.987 164 D CA 1.457 55.460 54.000 0.005 0.000 0.829 164 D CB -0.933 39.853 40.800 -0.023 0.000 0.961 164 D HN 0.343 nan 8.370 nan 0.000 0.460 165 L N 0.008 121.225 121.223 -0.009 0.000 2.012 165 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 165 L C 2.353 179.310 176.870 0.145 0.000 1.073 165 L CA 1.293 56.144 54.840 0.017 0.000 0.748 165 L CB -1.058 40.932 42.059 -0.115 0.000 0.891 165 L HN 0.089 nan 8.230 nan 0.000 0.431 166 L N -0.009 121.371 121.223 0.262 0.000 1.990 166 L HA -0.274 4.064 4.340 -0.003 0.000 0.213 166 L C 2.233 179.192 176.870 0.149 0.000 1.072 166 L CA 2.160 57.174 54.840 0.290 0.000 0.755 166 L CB -1.187 41.048 42.059 0.293 0.000 0.889 166 L HN 0.394 nan 8.230 nan 0.000 0.432 167 D N -0.930 119.534 120.400 0.107 0.000 2.149 167 D HA -0.260 4.378 4.640 -0.003 0.000 0.194 167 D C 2.317 178.665 176.300 0.080 0.000 1.001 167 D CA 1.621 55.665 54.000 0.072 0.000 0.849 167 D CB -0.050 40.780 40.800 0.049 0.000 0.939 167 D HN 0.245 nan 8.370 nan 0.000 0.449 168 R N 0.413 120.963 120.500 0.083 0.000 2.057 168 R HA 0.098 4.436 4.340 -0.003 0.000 0.224 168 R C 2.470 178.845 176.300 0.124 0.000 1.136 168 R CA 0.421 56.573 56.100 0.088 0.000 0.968 168 R CB -0.820 29.511 30.300 0.051 0.000 0.863 168 R HN 0.115 nan 8.270 nan 0.000 0.433 169 L N 0.311 121.616 121.223 0.136 0.000 1.990 169 L HA -0.087 4.251 4.340 -0.003 0.000 0.213 169 L C 0.794 177.763 176.870 0.165 0.000 1.072 169 L CA 1.534 56.469 54.840 0.158 0.000 0.755 169 L CB -0.496 41.678 42.059 0.192 0.000 0.889 169 L HN 0.312 nan 8.230 nan 0.000 0.432 170 A N -0.581 122.323 122.820 0.140 0.000 3.065 170 A HA -0.107 4.212 4.320 -0.003 0.000 0.262 170 A C 1.107 178.753 177.584 0.103 0.000 1.901 170 A CA -0.137 51.963 52.037 0.105 0.000 1.475 170 A CB -1.232 17.801 19.000 0.055 0.000 0.984 170 A HN 0.517 nan 8.150 nan 0.000 0.618 171 F N 0.830 120.810 119.950 0.049 0.000 2.126 171 F HA -0.052 4.473 4.527 -0.004 0.000 0.299 171 F C 0.411 176.232 175.800 0.035 0.000 1.096 171 F CA 1.900 59.924 58.000 0.040 0.000 1.255 171 F CB 0.214 39.239 39.000 0.042 0.000 0.997 171 F HN 0.431 nan 8.300 nan 0.000 0.479 172 D N -0.956 119.360 120.400 -0.141 0.000 2.717 172 D HA 0.328 4.966 4.640 -0.003 0.000 0.223 172 D C -1.714 174.572 176.300 -0.023 0.000 1.240 172 D CA -0.346 53.529 54.000 -0.209 0.000 0.801 172 D CB 2.267 42.911 40.800 -0.261 0.000 1.556 172 D HN -0.185 nan 8.370 nan 0.000 0.462 173 V N 2.198 122.090 119.914 -0.035 0.000 2.417 173 V HA 0.473 4.591 4.120 -0.003 0.000 0.291 173 V C 0.104 176.206 176.094 0.013 0.000 1.024 173 V CA -0.787 61.515 62.300 0.003 0.000 0.861 173 V CB 1.595 33.413 31.823 -0.009 0.000 0.985 173 V HN 0.421 nan 8.190 nan 0.000 0.436 174 V N 5.585 125.520 119.914 0.036 0.000 2.407 174 V HA 0.397 4.515 4.120 -0.003 0.000 0.278 174 V C -0.102 176.014 176.094 0.036 0.000 1.037 174 V CA -0.440 61.880 62.300 0.034 0.000 0.900 174 V CB 1.482 33.333 31.823 0.047 0.000 0.983 174 V HN 0.946 nan 8.190 nan 0.000 0.459 175 Q N 5.199 125.016 119.800 0.029 0.000 2.363 175 Q HA 0.504 4.843 4.340 -0.003 0.000 0.265 175 Q C -1.115 174.914 176.000 0.047 0.000 1.032 175 Q CA -0.477 55.346 55.803 0.034 0.000 0.746 175 Q CB 2.147 30.898 28.738 0.022 0.000 1.237 175 Q HN 0.628 nan 8.270 nan 0.000 0.475 176 L N 5.083 126.345 121.223 0.065 0.000 2.410 176 L HA 0.258 4.596 4.340 -0.003 0.000 0.273 176 L C -1.785 175.135 176.870 0.082 0.000 1.144 176 L CA -1.655 53.241 54.840 0.093 0.000 0.863 176 L CB -0.028 42.094 42.059 0.106 0.000 1.140 176 L HN 0.268 nan 8.230 nan 0.000 0.463 177 P HA 0.183 nan 4.420 nan 0.000 0.276 177 P C -2.523 174.808 177.300 0.052 0.000 1.235 177 P CA -1.404 61.737 63.100 0.069 0.000 0.772 177 P CB 0.418 32.165 31.700 0.079 0.000 0.871 178 P HA -0.017 nan 4.420 nan 0.000 0.270 178 P C 1.092 178.402 177.300 0.017 0.000 1.223 178 P CA -0.411 62.709 63.100 0.032 0.000 0.785 178 P CB 0.807 32.527 31.700 0.033 0.000 0.923 179 L N 2.412 123.639 121.223 0.006 0.000 2.081 179 L HA -0.183 4.156 4.340 -0.003 0.000 0.212 179 L C 2.717 179.590 176.870 0.005 0.000 1.080 179 L CA 1.934 56.751 54.840 -0.039 0.000 0.754 179 L CB -1.154 40.850 42.059 -0.092 0.000 0.893 179 L HN 0.446 nan 8.230 nan 0.000 0.433 180 R N -0.586 119.959 120.500 0.074 0.000 2.285 180 R HA -0.084 4.254 4.340 -0.003 0.000 0.213 180 R C 0.849 177.179 176.300 0.050 0.000 1.068 180 R CA 1.360 57.518 56.100 0.097 0.000 1.004 180 R CB -0.503 29.852 30.300 0.091 0.000 0.873 180 R HN 0.477 nan 8.270 nan 0.000 0.467 181 E N 0.804 121.022 120.200 0.030 0.000 2.496 181 E HA 0.148 4.496 4.350 -0.003 0.000 0.200 181 E C 0.003 176.613 176.600 0.016 0.000 1.016 181 E CA -0.158 56.257 56.400 0.024 0.000 0.962 181 E CB 0.671 30.386 29.700 0.025 0.000 1.071 181 E HN 0.309 nan 8.360 nan 0.000 0.457 182 R N 0.374 120.874 120.500 0.000 0.000 2.615 182 R HA 0.125 4.463 4.340 -0.003 0.000 0.448 182 R C 0.839 177.119 176.300 -0.034 0.000 1.009 182 R CA -0.091 55.997 56.100 -0.020 0.000 1.111 182 R CB 0.490 30.756 30.300 -0.055 0.000 1.461 182 R HN 0.078 nan 8.270 nan 0.000 0.587 183 E N 0.933 121.127 120.200 -0.011 0.000 2.169 183 E HA -0.271 4.077 4.350 -0.003 0.000 0.202 183 E C 1.294 177.877 176.600 -0.028 0.000 1.016 183 E CA 2.084 58.478 56.400 -0.010 0.000 0.817 183 E CB -0.038 29.670 29.700 0.014 0.000 0.736 183 E HN 0.273 nan 8.360 nan 0.000 0.462 184 S N 1.722 117.409 115.700 -0.022 0.000 2.399 184 S HA -0.231 4.237 4.470 -0.003 0.000 0.235 184 S C 1.409 175.975 174.600 -0.057 0.000 1.063 184 S CA 1.880 60.064 58.200 -0.027 0.000 1.070 184 S CB -0.343 62.847 63.200 -0.016 0.000 0.904 184 S HN 0.259 nan 8.310 nan 0.000 0.456 185 D N 0.859 121.205 120.400 -0.091 0.000 2.323 185 D HA 0.221 4.859 4.640 -0.003 0.000 0.209 185 D C 1.749 177.941 176.300 -0.179 0.000 0.973 185 D CA 0.180 54.090 54.000 -0.149 0.000 0.874 185 D CB -0.281 40.392 40.800 -0.211 0.000 0.930 185 D HN 0.391 nan 8.370 nan 0.000 0.521 186 I N 0.578 121.055 120.570 -0.156 0.000 2.163 186 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 186 I C 2.154 178.162 176.117 -0.180 0.000 1.085 186 I CA 0.929 62.110 61.300 -0.198 0.000 1.347 186 I CB -0.127 37.792 38.000 -0.135 0.000 1.044 186 I HN -0.001 nan 8.210 nan 0.000 0.408 187 M N -0.375 119.155 119.600 -0.117 0.000 2.254 187 M HA -0.114 4.364 4.480 -0.003 0.000 0.265 187 M C 2.308 178.571 176.300 -0.062 0.000 1.066 187 M CA 1.386 56.633 55.300 -0.088 0.000 1.123 187 M CB -1.207 31.379 32.600 -0.023 0.000 1.388 187 M HN 0.230 nan 8.290 nan 0.000 0.425 188 L N 0.742 121.910 121.223 -0.092 0.000 2.012 188 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 188 L C 2.174 178.932 176.870 -0.187 0.000 1.073 188 L CA 1.969 56.744 54.840 -0.107 0.000 0.748 188 L CB -0.516 41.465 42.059 -0.129 0.000 0.891 188 L HN 0.251 nan 8.230 nan 0.000 0.431 189 M N -1.365 118.054 119.600 -0.302 0.000 2.236 189 M HA -0.029 4.449 4.480 -0.003 0.000 0.266 189 M C 2.282 178.266 176.300 -0.528 0.000 1.070 189 M CA 1.245 56.205 55.300 -0.566 0.000 1.137 189 M CB -0.543 31.691 32.600 -0.611 0.000 1.378 189 M HN 0.400 nan 8.290 nan 0.000 0.426 190 A N 0.541 123.232 122.820 -0.214 0.000 1.883 190 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 190 A C 1.934 179.568 177.584 0.084 0.000 1.186 190 A CA 2.078 54.109 52.037 -0.010 0.000 0.624 190 A CB -0.689 18.227 19.000 -0.140 0.000 0.822 190 A HN 0.411 nan 8.150 nan 0.000 0.444 191 E N -1.366 118.889 120.200 0.092 0.000 2.049 191 E HA -0.240 4.108 4.350 -0.003 0.000 0.198 191 E C 1.819 178.327 176.600 -0.152 0.000 1.007 191 E CA 1.865 58.291 56.400 0.042 0.000 0.809 191 E CB -0.452 29.313 29.700 0.109 0.000 0.749 191 E HN 0.704 nan 8.360 nan 0.000 0.450 192 Y N -0.195 119.951 120.300 -0.258 0.000 2.114 192 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 192 Y C 1.824 177.616 175.900 -0.181 0.000 1.165 192 Y CA 1.977 59.910 58.100 -0.278 0.000 1.148 192 Y CB -0.404 37.801 38.460 -0.426 0.000 0.972 192 Y HN 0.102 nan 8.280 nan 0.000 0.504 193 F N -0.495 119.437 119.950 -0.029 0.000 2.113 193 F HA -0.203 4.322 4.527 -0.003 0.000 0.297 193 F C 2.652 178.320 175.800 -0.220 0.000 1.103 193 F CA 0.416 58.360 58.000 -0.094 0.000 1.248 193 F CB -0.716 38.279 39.000 -0.008 0.000 0.999 193 F HN 0.174 nan 8.300 nan 0.000 0.475 194 A N 0.887 123.639 122.820 -0.113 0.000 1.892 194 A HA -0.217 4.102 4.320 -0.003 0.000 0.218 194 A C 2.113 179.427 177.584 -0.450 0.000 1.188 194 A CA 1.791 53.569 52.037 -0.431 0.000 0.631 194 A CB -1.152 17.099 19.000 -1.249 0.000 0.822 194 A HN 0.425 nan 8.150 nan 0.000 0.447 195 I N -0.609 119.675 120.570 -0.477 0.000 2.286 195 I HA -0.307 3.861 4.170 -0.003 0.000 0.248 195 I C 2.744 178.721 176.117 -0.234 0.000 1.115 195 I CA 1.498 62.610 61.300 -0.313 0.000 1.392 195 I CB -0.466 37.361 38.000 -0.288 0.000 1.065 195 I HN 0.473 nan 8.210 nan 0.000 0.418 196 Q N -0.278 119.356 119.800 -0.276 0.000 2.167 196 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 196 Q C 2.186 178.127 176.000 -0.099 0.000 0.970 196 Q CA 1.367 57.053 55.803 -0.196 0.000 0.855 196 Q CB -0.189 28.447 28.738 -0.171 0.000 0.911 196 Q HN 0.376 nan 8.270 nan 0.000 0.438 197 M N 0.170 119.722 119.600 -0.080 0.000 2.175 197 M HA -0.115 4.363 4.480 -0.003 0.000 0.264 197 M C 1.912 178.206 176.300 -0.009 0.000 1.063 197 M CA 1.400 56.682 55.300 -0.030 0.000 1.119 197 M CB -0.401 32.197 32.600 -0.004 0.000 1.377 197 M HN 0.219 nan 8.290 nan 0.000 0.415 198 C N 0.034 119.322 119.300 -0.020 0.000 2.429 198 C HA -0.100 4.358 4.460 -0.003 0.000 0.277 198 C C 2.660 177.650 174.990 -0.000 0.000 1.262 198 C CA 0.702 59.730 59.018 0.017 0.000 1.733 198 C CB -1.109 26.655 27.740 0.041 0.000 2.010 198 C HN 0.492 nan 8.230 nan 0.000 0.483 199 R N 0.923 121.406 120.500 -0.028 0.000 2.091 199 R HA -0.130 4.209 4.340 -0.003 0.000 0.238 199 R C 1.968 178.258 176.300 -0.017 0.000 1.136 199 R CA 1.539 57.622 56.100 -0.027 0.000 0.959 199 R CB -0.922 29.350 30.300 -0.047 0.000 0.856 199 R HN 0.724 nan 8.270 nan 0.000 0.437 200 E N 0.924 121.113 120.200 -0.018 0.000 2.046 200 E HA -0.090 4.259 4.350 -0.003 0.000 0.190 200 E C 1.556 178.157 176.600 0.002 0.000 0.982 200 E CA 0.941 57.334 56.400 -0.012 0.000 0.800 200 E CB -0.067 29.622 29.700 -0.019 0.000 0.756 200 E HN 0.439 nan 8.360 nan 0.000 0.449 201 I N -1.535 119.046 120.570 0.019 0.000 3.684 201 I HA 0.115 4.283 4.170 -0.003 0.000 0.308 201 I C -0.532 175.601 176.117 0.027 0.000 1.263 201 I CA -0.256 61.067 61.300 0.038 0.000 1.174 201 I CB 0.004 38.056 38.000 0.086 0.000 1.021 201 I HN -0.097 nan 8.210 nan 0.000 0.451 202 K N 1.246 121.653 120.400 0.013 0.000 3.071 202 K HA -0.155 4.163 4.320 -0.003 0.000 0.262 202 K C -0.340 176.264 176.600 0.006 0.000 0.977 202 K CA 0.654 56.945 56.287 0.006 0.000 0.721 202 K CB -2.076 30.426 32.500 0.004 0.000 1.293 202 K HN 0.613 nan 8.250 nan 0.000 0.475 203 L N 1.350 122.581 121.223 0.012 0.000 2.350 203 L HA 0.122 4.460 4.340 -0.003 0.000 0.275 203 L C -0.059 176.815 176.870 0.006 0.000 1.099 203 L CA -1.677 53.169 54.840 0.009 0.000 0.808 203 L CB 0.649 42.725 42.059 0.027 0.000 1.149 203 L HN 0.000 nan 8.230 nan 0.000 0.442 204 P HA -0.131 nan 4.420 nan 0.000 0.214 204 P C -0.084 177.217 177.300 0.002 0.000 1.163 204 P CA 1.208 64.305 63.100 -0.005 0.000 0.883 204 P CB 0.561 32.254 31.700 -0.013 0.000 0.788 205 L N -2.626 118.599 121.223 0.002 0.000 2.424 205 L HA 0.511 4.849 4.340 -0.003 0.000 0.258 205 L C -1.166 175.728 176.870 0.039 0.000 0.995 205 L CA -1.365 53.484 54.840 0.015 0.000 0.821 205 L CB 2.014 44.065 42.059 -0.015 0.000 1.383 205 L HN -0.224 nan 8.230 nan 0.000 0.410 206 F N 5.831 125.729 119.950 -0.088 0.000 2.445 206 F HA 0.510 5.035 4.527 -0.003 0.000 0.359 206 F C -1.416 174.298 175.800 -0.142 0.000 1.101 206 F CA -2.176 55.746 58.000 -0.130 0.000 1.177 206 F CB 0.788 39.693 39.000 -0.158 0.000 1.110 206 F HN 0.451 nan 8.300 nan 0.000 0.522 207 P HA 0.188 nan 4.420 nan 0.000 0.245 207 P C 0.389 177.146 177.300 -0.904 0.000 1.212 207 P CA 0.930 63.634 63.100 -0.660 0.000 0.774 207 P CB -0.224 31.233 31.700 -0.404 0.000 0.999 208 G N 0.426 108.112 108.800 -1.857 0.000 2.795 208 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.664 208 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.664 208 G C -1.049 173.336 174.900 -0.858 0.000 1.381 208 G CA -0.900 43.490 45.100 -1.184 0.000 0.853 208 G HN 0.110 nan 8.290 nan 0.000 0.545 209 F N 1.130 121.035 119.950 -0.074 0.000 2.436 209 F HA 0.599 5.124 4.527 -0.003 0.000 0.340 209 F C 1.445 177.241 175.800 -0.008 0.000 1.113 209 F CA -0.015 57.988 58.000 0.005 0.000 1.022 209 F CB 1.992 41.058 39.000 0.111 0.000 1.128 209 F HN 0.787 nan 8.300 nan 0.000 0.466 210 T N -1.795 112.858 114.554 0.165 0.000 2.748 210 T HA 0.058 4.406 4.350 -0.003 0.000 0.304 210 T C 1.118 175.891 174.700 0.122 0.000 1.041 210 T CA -0.392 61.772 62.100 0.106 0.000 1.033 210 T CB 0.908 69.826 68.868 0.082 0.000 0.995 210 T HN 0.712 nan 8.240 nan 0.000 0.536 211 E N 0.211 120.461 120.200 0.082 0.000 2.118 211 E HA -0.174 4.175 4.350 -0.003 0.000 0.195 211 E C 2.329 178.967 176.600 0.064 0.000 0.992 211 E CA 1.408 57.850 56.400 0.070 0.000 0.804 211 E CB -0.229 29.501 29.700 0.050 0.000 0.741 211 E HN 0.720 nan 8.360 nan 0.000 0.458 212 R N -0.308 120.230 120.500 0.063 0.000 2.073 212 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 212 R C 2.193 178.528 176.300 0.059 0.000 1.134 212 R CA 1.538 57.670 56.100 0.054 0.000 0.952 212 R CB -0.444 29.887 30.300 0.051 0.000 0.850 212 R HN 0.239 nan 8.270 nan 0.000 0.433 213 A N 0.842 123.715 122.820 0.089 0.000 1.933 213 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 213 A C 2.169 179.762 177.584 0.015 0.000 1.175 213 A CA 1.460 53.551 52.037 0.091 0.000 0.628 213 A CB -0.394 18.741 19.000 0.225 0.000 0.814 213 A HN 0.371 nan 8.150 nan 0.000 0.444 214 R N -0.765 119.750 120.500 0.025 0.000 2.066 214 R HA -0.136 4.203 4.340 -0.003 0.000 0.232 214 R C 2.284 178.595 176.300 0.020 0.000 1.131 214 R CA 1.497 57.589 56.100 -0.014 0.000 0.955 214 R CB -0.323 29.997 30.300 0.032 0.000 0.851 214 R HN 0.626 nan 8.270 nan 0.000 0.432 215 E N 0.341 120.562 120.200 0.035 0.000 2.049 215 E HA -0.192 4.156 4.350 -0.003 0.000 0.198 215 E C 1.683 178.309 176.600 0.044 0.000 1.007 215 E CA 2.375 58.798 56.400 0.038 0.000 0.809 215 E CB -0.310 29.410 29.700 0.034 0.000 0.749 215 E HN 0.187 nan 8.360 nan 0.000 0.450 216 T N 0.939 115.514 114.554 0.035 0.000 2.595 216 T HA -0.177 4.171 4.350 -0.003 0.000 0.264 216 T C 1.938 176.681 174.700 0.073 0.000 1.058 216 T CA 1.757 63.872 62.100 0.024 0.000 1.166 216 T CB -0.565 68.303 68.868 0.001 0.000 0.863 216 T HN 0.122 nan 8.240 nan 0.000 0.415 217 L N 0.418 121.708 121.223 0.113 0.000 1.997 217 L HA -0.150 4.188 4.340 -0.003 0.000 0.216 217 L C 2.527 179.639 176.870 0.403 0.000 1.074 217 L CA 1.442 56.462 54.840 0.301 0.000 0.763 217 L CB -0.653 41.468 42.059 0.104 0.000 0.890 217 L HN 0.256 nan 8.230 nan 0.000 0.434 218 L N -0.654 120.691 121.223 0.203 0.000 2.291 218 L HA -0.126 4.212 4.340 -0.003 0.000 0.214 218 L C 1.966 178.939 176.870 0.171 0.000 1.120 218 L CA 0.527 55.477 54.840 0.183 0.000 0.799 218 L CB -0.456 41.658 42.059 0.091 0.000 0.925 218 L HN 0.347 nan 8.230 nan 0.000 0.446 219 N N -1.302 117.479 118.700 0.135 0.000 2.405 219 N HA -0.072 4.666 4.740 -0.003 0.000 0.175 219 N C 0.393 175.945 175.510 0.070 0.000 1.051 219 N CA 0.162 53.263 53.050 0.085 0.000 0.899 219 N CB 0.120 38.639 38.487 0.053 0.000 1.000 219 N HN 0.131 nan 8.380 nan 0.000 0.451 220 Y N 2.039 122.249 120.300 -0.149 0.000 2.480 220 Y HA 0.003 4.551 4.550 -0.003 0.000 0.338 220 Y C 1.674 177.360 175.900 -0.357 0.000 1.220 220 Y CA -0.068 57.776 58.100 -0.427 0.000 1.430 220 Y CB 0.618 38.500 38.460 -0.963 0.000 1.311 220 Y HN -0.174 nan 8.280 nan 0.000 0.575 221 R N 3.213 123.232 120.500 -0.801 0.000 2.193 221 R HA -0.032 4.306 4.340 -0.003 0.000 0.213 221 R C -0.387 175.628 176.300 -0.474 0.000 1.055 221 R CA 0.994 56.789 56.100 -0.507 0.000 0.995 221 R CB -0.229 29.838 30.300 -0.388 0.000 0.893 221 R HN 0.892 nan 8.270 nan 0.000 0.459 222 W N -0.891 119.806 121.300 -1.004 0.000 6.199 222 W HA -0.152 4.506 4.660 -0.004 0.000 0.416 222 W C -1.572 174.792 176.519 -0.258 0.000 1.636 222 W CA -0.202 56.862 57.345 -0.467 0.000 1.040 222 W CB -0.987 28.401 29.460 -0.120 0.000 2.854 222 W HN 0.225 nan 8.180 nan 0.000 1.467 223 P HA -0.172 nan 4.420 nan 0.000 0.219 223 P C 1.534 178.874 177.300 0.068 0.000 1.146 223 P CA 2.559 65.637 63.100 -0.036 0.000 0.808 223 P CB 0.109 31.771 31.700 -0.064 0.000 0.779 224 G N -1.763 107.127 108.800 0.151 0.000 3.233 224 G HA2 0.061 4.020 3.960 -0.003 0.000 0.234 224 G HA3 0.061 4.020 3.960 -0.003 0.000 0.234 224 G C 0.584 175.587 174.900 0.171 0.000 1.137 224 G CA -0.221 44.975 45.100 0.159 0.000 0.763 224 G HN 0.139 nan 8.290 nan 0.000 0.549 225 N N 0.091 118.914 118.700 0.206 0.000 1.147 225 N HA -0.281 4.458 4.740 -0.003 0.000 0.110 225 N C 1.588 177.125 175.510 0.046 0.000 0.748 225 N CA 1.728 54.856 53.050 0.130 0.000 0.836 225 N CB -0.926 37.600 38.487 0.065 0.000 1.055 225 N HN 0.112 nan 8.380 nan 0.000 0.639 226 I N 1.462 122.025 120.570 -0.012 0.000 2.248 226 I HA -0.274 3.894 4.170 -0.003 0.000 0.248 226 I C 2.806 178.911 176.117 -0.021 0.000 1.107 226 I CA 1.767 63.058 61.300 -0.015 0.000 1.373 226 I CB -0.412 37.593 38.000 0.009 0.000 1.055 226 I HN 0.453 nan 8.210 nan 0.000 0.418 227 R N 1.282 121.783 120.500 0.002 0.000 2.081 227 R HA -0.225 4.113 4.340 -0.003 0.000 0.235 227 R C 2.242 178.540 176.300 -0.002 0.000 1.131 227 R CA 1.904 57.991 56.100 -0.023 0.000 0.960 227 R CB -0.187 30.125 30.300 0.020 0.000 0.856 227 R HN 0.441 nan 8.270 nan 0.000 0.436 228 E N 0.270 120.534 120.200 0.107 0.000 2.046 228 E HA -0.198 4.150 4.350 -0.003 0.000 0.190 228 E C 2.053 178.816 176.600 0.273 0.000 0.982 228 E CA 0.981 57.528 56.400 0.246 0.000 0.800 228 E CB -0.113 29.848 29.700 0.435 0.000 0.756 228 E HN 0.290 nan 8.360 nan 0.000 0.449 229 L N 1.913 123.173 121.223 0.063 0.000 2.043 229 L HA -0.228 4.110 4.340 -0.003 0.000 0.212 229 L C 2.360 179.173 176.870 -0.096 0.000 1.075 229 L CA 2.176 56.834 54.840 -0.303 0.000 0.752 229 L CB -0.544 41.136 42.059 -0.632 0.000 0.891 229 L HN 0.055 nan 8.230 nan 0.000 0.432 230 K N -0.687 119.537 120.400 -0.293 0.000 2.009 230 K HA -0.265 4.053 4.320 -0.003 0.000 0.210 230 K C 2.130 178.562 176.600 -0.279 0.000 1.049 230 K CA 1.932 57.802 56.287 -0.695 0.000 0.929 230 K CB -0.286 31.585 32.500 -1.048 0.000 0.714 230 K HN 0.401 nan 8.250 nan 0.000 0.440 231 N N -0.002 118.618 118.700 -0.134 0.000 2.166 231 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 231 N C 1.602 177.135 175.510 0.038 0.000 1.019 231 N CA 1.085 54.111 53.050 -0.041 0.000 0.856 231 N CB -0.040 38.447 38.487 -0.000 0.000 0.993 231 N HN 0.026 nan 8.380 nan 0.000 0.426 232 V N -0.403 119.584 119.914 0.122 0.000 2.295 232 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 232 V C 2.206 178.392 176.094 0.153 0.000 1.049 232 V CA 1.366 63.770 62.300 0.172 0.000 1.024 232 V CB -0.413 31.618 31.823 0.347 0.000 0.648 232 V HN 0.158 nan 8.190 nan 0.000 0.447 233 V N -0.211 119.793 119.914 0.151 0.000 2.237 233 V HA -0.285 3.834 4.120 -0.003 0.000 0.245 233 V C 2.404 178.577 176.094 0.131 0.000 1.046 233 V CA 2.313 64.717 62.300 0.172 0.000 1.007 233 V CB -0.740 31.205 31.823 0.203 0.000 0.638 233 V HN 0.619 nan 8.190 nan 0.000 0.445 234 E N -0.246 119.992 120.200 0.063 0.000 2.086 234 E HA -0.303 4.045 4.350 -0.003 0.000 0.200 234 E C 2.453 179.119 176.600 0.111 0.000 1.012 234 E CA 1.535 57.967 56.400 0.054 0.000 0.812 234 E CB -0.288 29.403 29.700 -0.015 0.000 0.743 234 E HN 0.383 nan 8.360 nan 0.000 0.453 235 R N 0.727 121.288 120.500 0.101 0.000 2.082 235 R HA -0.156 4.183 4.340 -0.003 0.000 0.234 235 R C 2.487 178.905 176.300 0.196 0.000 1.136 235 R CA 1.893 58.082 56.100 0.148 0.000 0.935 235 R CB -0.284 30.072 30.300 0.093 0.000 0.842 235 R HN 0.063 nan 8.270 nan 0.000 0.430 236 S N 0.168 115.962 115.700 0.157 0.000 2.365 236 S HA -0.145 4.323 4.470 -0.003 0.000 0.225 236 S C 2.019 176.721 174.600 0.169 0.000 1.039 236 S CA 1.587 59.881 58.200 0.156 0.000 1.033 236 S CB -0.346 62.962 63.200 0.179 0.000 0.887 236 S HN 0.181 nan 8.310 nan 0.000 0.447 237 V N 0.844 120.870 119.914 0.186 0.000 2.407 237 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 237 V C 1.989 178.195 176.094 0.187 0.000 1.055 237 V CA 1.928 64.340 62.300 0.188 0.000 1.049 237 V CB -0.803 31.112 31.823 0.154 0.000 0.662 237 V HN 0.585 nan 8.190 nan 0.000 0.455 238 Y N 1.628 121.973 120.300 0.074 0.000 2.114 238 Y HA -0.212 4.336 4.550 -0.003 0.000 0.284 238 Y C 2.713 178.645 175.900 0.054 0.000 1.143 238 Y CA 1.643 59.772 58.100 0.047 0.000 1.135 238 Y CB -0.416 38.058 38.460 0.022 0.000 0.980 238 Y HN 0.043 nan 8.280 nan 0.000 0.499 239 R N -0.407 119.944 120.500 -0.248 0.000 2.117 239 R HA -0.232 4.106 4.340 -0.003 0.000 0.243 239 R C 2.164 178.367 176.300 -0.162 0.000 1.143 239 R CA 1.915 57.830 56.100 -0.308 0.000 0.968 239 R CB -1.451 28.808 30.300 -0.069 0.000 0.863 239 R HN 0.548 nan 8.270 nan 0.000 0.444 240 H N -0.248 118.743 119.070 -0.131 0.000 2.299 240 H HA -0.020 4.535 4.556 -0.003 0.000 0.302 240 H C 0.963 176.194 175.328 -0.161 0.000 1.078 240 H CA 1.756 57.736 56.048 -0.113 0.000 1.323 240 H CB -0.498 29.223 29.762 -0.069 0.000 1.381 240 H HN 0.447 nan 8.280 nan 0.000 0.498 241 G N 0.228 108.971 108.800 -0.096 0.000 2.361 241 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.294 241 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.294 241 G C 0.227 174.996 174.900 -0.218 0.000 1.004 241 G CA 1.210 46.224 45.100 -0.144 0.000 0.870 241 G HN 0.796 nan 8.290 nan 0.000 0.510 242 T N -2.399 111.979 114.554 -0.293 0.000 2.840 242 T HA 0.602 4.950 4.350 -0.003 0.000 0.317 242 T C 0.749 175.308 174.700 -0.235 0.000 1.401 242 T CA 0.503 62.401 62.100 -0.337 0.000 1.028 242 T CB 1.415 69.927 68.868 -0.592 0.000 1.317 242 T HN 0.239 nan 8.240 nan 0.000 0.495 243 S N 1.277 116.868 115.700 -0.182 0.000 2.559 243 S HA 0.131 4.599 4.470 -0.003 0.000 0.226 243 S C 0.970 175.487 174.600 -0.138 0.000 1.000 243 S CA -0.248 57.873 58.200 -0.132 0.000 0.948 243 S CB 0.152 63.306 63.200 -0.076 0.000 0.870 243 S HN 0.693 nan 8.310 nan 0.000 0.497 244 D N 1.477 121.768 120.400 -0.182 0.000 2.264 244 D HA 0.029 4.667 4.640 -0.003 0.000 0.208 244 D C 0.093 176.472 176.300 0.130 0.000 0.966 244 D CA 1.019 55.004 54.000 -0.024 0.000 0.864 244 D CB 0.113 40.961 40.800 0.080 0.000 0.933 244 D HN 0.645 nan 8.370 nan 0.000 0.499 245 Y N -3.512 116.793 120.300 0.009 0.000 2.565 245 Y HA 0.398 4.946 4.550 -0.003 0.000 0.330 245 Y C -2.892 173.043 175.900 0.060 0.000 1.150 245 Y CA -2.676 55.436 58.100 0.020 0.000 1.055 245 Y CB 0.258 38.733 38.460 0.025 0.000 1.337 245 Y HN -0.318 nan 8.280 nan 0.000 0.457 246 P HA -0.086 nan 4.420 nan 0.000 0.266 246 P C -0.384 176.791 177.300 -0.208 0.000 1.186 246 P CA 0.046 63.062 63.100 -0.141 0.000 0.767 246 P CB 1.452 33.108 31.700 -0.074 0.000 0.820 247 L N 2.051 122.983 121.223 -0.486 0.000 2.360 247 L HA 0.064 4.403 4.340 -0.003 0.000 0.276 247 L C 1.055 177.864 176.870 -0.100 0.000 1.121 247 L CA 0.426 54.912 54.840 -0.591 0.000 0.845 247 L CB 0.273 42.096 42.059 -0.395 0.000 1.143 247 L HN 0.375 nan 8.230 nan 0.000 0.452 248 D N 1.355 121.741 120.400 -0.024 0.000 2.482 248 D HA 0.012 4.650 4.640 -0.003 0.000 0.251 248 D C -0.139 176.217 176.300 0.093 0.000 1.073 248 D CA -0.053 53.997 54.000 0.083 0.000 0.892 248 D CB 0.507 41.371 40.800 0.108 0.000 1.202 248 D HN 0.457 nan 8.370 nan 0.000 0.496 249 D N 1.150 121.605 120.400 0.092 0.000 2.396 249 D HA 0.142 4.781 4.640 -0.003 0.000 0.225 249 D C -0.575 175.778 176.300 0.088 0.000 1.121 249 D CA -0.356 53.695 54.000 0.085 0.000 0.853 249 D CB 0.556 41.411 40.800 0.092 0.000 1.043 249 D HN 0.084 nan 8.370 nan 0.000 0.500 250 I N 5.543 126.156 120.570 0.071 0.000 2.297 250 I HA 0.141 4.309 4.170 -0.003 0.000 0.291 250 I C 0.407 176.536 176.117 0.020 0.000 1.033 250 I CA -0.713 60.630 61.300 0.070 0.000 1.253 250 I CB 1.092 39.126 38.000 0.057 0.000 1.396 250 I HN 0.278 nan 8.210 nan 0.000 0.476 251 I N 7.300 127.891 120.570 0.036 0.000 2.227 251 I HA 0.061 4.229 4.170 -0.003 0.000 0.297 251 I C 1.586 177.680 176.117 -0.038 0.000 1.173 251 I CA -0.082 61.221 61.300 0.004 0.000 1.356 251 I CB -0.103 37.916 38.000 0.031 0.000 1.485 251 I HN 0.407 nan 8.210 nan 0.000 0.604 252 I N 2.483 122.971 120.570 -0.136 0.000 2.142 252 I HA -0.186 3.982 4.170 -0.003 0.000 0.240 252 I C 0.960 176.988 176.117 -0.149 0.000 1.078 252 I CA 1.465 62.593 61.300 -0.286 0.000 1.343 252 I CB -0.436 37.220 38.000 -0.573 0.000 1.046 252 I HN 0.453 nan 8.210 nan 0.000 0.405 253 D N 2.090 122.445 120.400 -0.075 0.000 2.460 253 D HA 0.184 4.822 4.640 -0.003 0.000 0.232 253 D C -1.643 174.684 176.300 0.046 0.000 1.079 253 D CA -2.392 51.633 54.000 0.042 0.000 0.864 253 D CB 1.453 42.297 40.800 0.073 0.000 1.048 253 D HN -0.011 nan 8.370 nan 0.000 0.523 254 P HA -0.096 nan 4.420 nan 0.000 0.228 254 P C 0.897 178.039 177.300 -0.263 0.000 1.151 254 P CA 0.583 63.581 63.100 -0.170 0.000 0.770 254 P CB 0.007 31.536 31.700 -0.286 0.000 0.786 255 F N 0.435 120.389 119.950 0.007 0.000 2.512 255 F HA 0.123 4.648 4.527 -0.003 0.000 0.296 255 F C 1.420 177.222 175.800 0.004 0.000 1.110 255 F CA 0.337 58.341 58.000 0.007 0.000 1.446 255 F CB -0.390 38.613 39.000 0.006 0.000 1.092 255 F HN -0.279 nan 8.300 nan 0.000 0.554 256 K N 1.453 121.943 120.400 0.150 0.000 2.383 256 K HA 0.349 4.667 4.320 -0.003 0.000 0.286 256 K C 0.666 177.295 176.600 0.048 0.000 1.051 256 K CA -0.147 56.190 56.287 0.084 0.000 0.974 256 K CB 0.561 33.092 32.500 0.052 0.000 0.968 256 K HN 0.027 nan 8.250 nan 0.000 0.475 257 R N 4.442 124.968 120.500 0.044 0.000 3.701 257 R HA 0.045 4.384 4.340 -0.003 0.000 0.210 257 R C 0.165 176.477 176.300 0.021 0.000 1.598 257 R CA -0.450 55.667 56.100 0.028 0.000 1.427 257 R CB -1.119 29.199 30.300 0.030 0.000 1.339 257 R HN 0.763 nan 8.270 nan 0.000 0.720 258 R N 1.844 122.355 120.500 0.017 0.000 2.802 258 R HA 0.136 4.474 4.340 -0.003 0.000 0.264 258 R C -1.358 174.950 176.300 0.013 0.000 0.996 258 R CA -0.739 55.370 56.100 0.015 0.000 1.123 258 R CB -0.630 29.679 30.300 0.015 0.000 0.996 258 R HN 0.437 nan 8.270 nan 0.000 0.444 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.108 63.100 0.013 0.000 0.800 259 P CB 0.000 31.706 31.700 0.011 0.000 0.726