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 1vp2_1_B DATA FIRST_RESID 3 DATA SEQUENCE KLTVYLATTN PHKVEEIKMI APEWMEILPS PEKIEVVEDG ETFLENSVKK DATA SEQUENCE AVVYGKKLKH PVMADDSGLV IYSLGGFPGV MSARFMEEHS YKEKMRTILK DATA SEQUENCE MLEGKDRRAA FVCSATFFDP VENTLISVED RVEGRIANEI RGTGGFGYDP DATA SEQUENCE FFIPDGYDKT FGEIPHLKEK ISHRSKAFRK LFSVLEKIL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.681 176.600 0.135 0.000 0.988 3 K CA 0.000 56.356 56.287 0.115 0.000 0.838 3 K CB 0.000 32.580 32.500 0.134 0.000 1.064 4 L N 2.367 123.714 121.223 0.205 0.000 2.372 4 L HA 0.460 4.796 4.340 -0.006 0.000 0.274 4 L C -1.338 175.594 176.870 0.104 0.000 0.988 4 L CA 0.005 54.955 54.840 0.183 0.000 0.833 4 L CB 1.770 44.017 42.059 0.314 0.000 1.236 4 L HN 0.061 nan 8.230 nan 0.000 0.410 5 T N 4.255 118.864 114.554 0.091 0.000 2.771 5 T HA 0.654 5.001 4.350 -0.006 0.000 0.291 5 T C -0.487 174.282 174.700 0.115 0.000 0.954 5 T CA -0.291 61.840 62.100 0.052 0.000 1.045 5 T CB 1.042 69.926 68.868 0.027 0.000 0.917 5 T HN 0.335 nan 8.240 nan 0.000 0.484 6 V N 3.792 123.719 119.914 0.021 0.000 2.638 6 V HA 0.393 4.509 4.120 -0.006 0.000 0.306 6 V C -1.043 175.043 176.094 -0.013 0.000 1.052 6 V CA -1.177 61.177 62.300 0.090 0.000 0.885 6 V CB 1.393 33.332 31.823 0.194 0.000 0.999 6 V HN 0.754 nan 8.190 nan 0.000 0.424 7 Y N 3.731 124.137 120.300 0.176 0.000 2.304 7 Y HA 0.549 5.096 4.550 -0.005 0.000 0.327 7 Y C 0.345 176.283 175.900 0.064 0.000 1.209 7 Y CA -0.521 57.635 58.100 0.094 0.000 1.299 7 Y CB 0.932 39.456 38.460 0.106 0.000 1.249 7 Y HN 0.406 nan 8.280 nan 0.000 0.519 8 L N 2.590 123.930 121.223 0.194 0.000 2.295 8 L HA 0.513 4.850 4.340 -0.006 0.000 0.285 8 L C 0.349 177.185 176.870 -0.057 0.000 1.035 8 L CA -1.031 53.844 54.840 0.059 0.000 0.806 8 L CB 1.536 43.593 42.059 -0.003 0.000 1.214 8 L HN 0.756 nan 8.230 nan 0.000 0.426 9 A N 2.299 124.976 122.820 -0.237 0.000 3.117 9 A HA 0.387 4.703 4.320 -0.006 0.000 0.255 9 A C 0.287 177.557 177.584 -0.523 0.000 1.583 9 A CA 0.085 51.645 52.037 -0.794 0.000 1.234 9 A CB -0.388 18.019 19.000 -0.988 0.000 1.076 9 A HN 0.671 nan 8.150 nan 0.000 0.653 10 T N -1.526 112.899 114.554 -0.216 0.000 2.942 10 T HA 0.384 4.731 4.350 -0.006 0.000 0.327 10 T C 0.641 175.319 174.700 -0.037 0.000 1.360 10 T CA 0.353 62.399 62.100 -0.089 0.000 1.055 10 T CB 1.179 70.001 68.868 -0.076 0.000 1.261 10 T HN 0.463 nan 8.240 nan 0.000 0.485 11 T N 0.360 114.908 114.554 -0.010 0.000 3.054 11 T HA 0.263 4.610 4.350 -0.006 0.000 0.255 11 T C 0.715 175.376 174.700 -0.064 0.000 1.035 11 T CA -0.360 61.725 62.100 -0.025 0.000 0.941 11 T CB -0.207 68.662 68.868 0.002 0.000 1.026 11 T HN 0.517 nan 8.240 nan 0.000 0.533 12 N N 3.948 122.601 118.700 -0.077 0.000 2.418 12 N HA 0.038 4.774 4.740 -0.006 0.000 0.277 12 N C -1.321 174.061 175.510 -0.213 0.000 1.317 12 N CA -1.436 51.533 53.050 -0.135 0.000 0.922 12 N CB 1.363 39.760 38.487 -0.150 0.000 1.194 12 N HN 0.159 nan 8.380 nan 0.000 0.485 13 P HA -0.132 nan 4.420 nan 0.000 0.218 13 P C 0.875 177.906 177.300 -0.450 0.000 1.149 13 P CA 1.309 64.211 63.100 -0.330 0.000 0.817 13 P CB 0.145 31.628 31.700 -0.362 0.000 0.785 14 H N 0.711 119.514 119.070 -0.444 0.000 2.357 14 H HA 0.012 4.565 4.556 -0.006 0.000 0.301 14 H C 2.001 177.045 175.328 -0.473 0.000 1.082 14 H CA 1.214 56.935 56.048 -0.546 0.000 1.342 14 H CB -0.236 28.885 29.762 -1.067 0.000 1.389 14 H HN 0.247 nan 8.280 nan 0.000 0.511 15 K N 0.526 120.688 120.400 -0.397 0.000 2.057 15 K HA -0.079 4.237 4.320 -0.006 0.000 0.207 15 K C 2.360 178.819 176.600 -0.234 0.000 1.049 15 K CA 1.115 57.253 56.287 -0.249 0.000 0.931 15 K CB -0.098 32.295 32.500 -0.178 0.000 0.714 15 K HN -0.006 nan 8.250 nan 0.000 0.440 16 V N 1.835 121.616 119.914 -0.221 0.000 2.255 16 V HA -0.296 3.821 4.120 -0.006 0.000 0.247 16 V C 2.880 178.860 176.094 -0.189 0.000 1.051 16 V CA 2.606 64.792 62.300 -0.191 0.000 1.018 16 V CB -1.001 30.727 31.823 -0.158 0.000 0.641 16 V HN 0.566 nan 8.190 nan 0.000 0.445 17 E N -0.124 119.960 120.200 -0.194 0.000 2.058 17 E HA -0.331 4.016 4.350 -0.006 0.000 0.194 17 E C 1.982 178.492 176.600 -0.150 0.000 0.997 17 E CA 1.772 58.075 56.400 -0.163 0.000 0.801 17 E CB -0.709 28.892 29.700 -0.165 0.000 0.746 17 E HN 0.810 nan 8.360 nan 0.000 0.450 18 E N -0.476 119.628 120.200 -0.160 0.000 2.110 18 E HA -0.056 4.291 4.350 -0.006 0.000 0.193 18 E C 2.292 178.777 176.600 -0.192 0.000 0.988 18 E CA 1.126 57.435 56.400 -0.153 0.000 0.804 18 E CB -0.183 29.433 29.700 -0.140 0.000 0.745 18 E HN 0.634 nan 8.360 nan 0.000 0.458 19 I N 0.932 121.341 120.570 -0.268 0.000 2.277 19 I HA -0.220 3.946 4.170 -0.006 0.000 0.243 19 I C 2.217 178.219 176.117 -0.192 0.000 1.094 19 I CA 0.935 62.025 61.300 -0.350 0.000 1.393 19 I CB -0.139 37.502 38.000 -0.597 0.000 1.078 19 I HN -0.034 nan 8.210 nan 0.000 0.417 20 K N 1.038 121.332 120.400 -0.176 0.000 2.103 20 K HA -0.204 4.113 4.320 -0.006 0.000 0.207 20 K C 2.143 178.667 176.600 -0.126 0.000 1.048 20 K CA 1.865 58.064 56.287 -0.146 0.000 0.930 20 K CB -0.274 32.146 32.500 -0.134 0.000 0.716 20 K HN 0.443 nan 8.250 nan 0.000 0.444 21 M N 0.136 119.671 119.600 -0.109 0.000 2.557 21 M HA 0.009 4.486 4.480 -0.006 0.000 0.259 21 M C 1.386 177.649 176.300 -0.062 0.000 1.086 21 M CA 1.549 56.800 55.300 -0.082 0.000 1.096 21 M CB -0.258 32.300 32.600 -0.071 0.000 1.424 21 M HN 0.114 nan 8.290 nan 0.000 0.488 22 I N -2.175 118.369 120.570 -0.043 0.000 4.081 22 I HA 0.560 4.726 4.170 -0.006 0.000 0.333 22 I C 0.671 176.793 176.117 0.009 0.000 1.413 22 I CA -0.745 60.566 61.300 0.019 0.000 1.110 22 I CB -0.104 37.946 38.000 0.084 0.000 1.082 22 I HN 0.101 nan 8.210 nan 0.000 0.402 23 A N 3.478 126.212 122.820 -0.145 0.000 2.498 23 A HA 0.500 4.816 4.320 -0.006 0.000 0.239 23 A C -2.063 175.182 177.584 -0.565 0.000 1.068 23 A CA -0.765 50.958 52.037 -0.523 0.000 0.766 23 A CB -0.586 18.142 19.000 -0.454 0.000 1.003 23 A HN 0.245 nan 8.150 nan 0.000 0.497 24 P HA 0.382 nan 4.420 nan 0.000 0.274 24 P C 0.733 177.684 177.300 -0.582 0.000 1.237 24 P CA 0.456 63.160 63.100 -0.660 0.000 0.793 24 P CB 0.513 31.673 31.700 -0.900 0.000 0.977 25 E N 1.610 121.647 120.200 -0.272 0.000 2.265 25 E HA -0.143 4.203 4.350 -0.006 0.000 0.196 25 E C 1.467 178.017 176.600 -0.083 0.000 0.996 25 E CA 1.355 57.675 56.400 -0.134 0.000 0.832 25 E CB -1.184 28.503 29.700 -0.020 0.000 0.756 25 E HN 0.789 nan 8.360 nan 0.000 0.491 26 W N -1.528 119.705 121.300 -0.112 0.000 3.180 26 W HA 0.451 5.111 4.660 0.001 0.000 0.254 26 W C 0.657 177.112 176.519 -0.107 0.000 1.318 26 W CA -0.297 56.990 57.345 -0.096 0.000 1.608 26 W CB -0.401 29.007 29.460 -0.086 0.000 1.124 26 W HN 0.158 nan 8.180 nan 0.000 0.694 27 M N 2.231 121.559 119.600 -0.452 0.000 2.259 27 M HA 0.293 4.770 4.480 -0.006 0.000 0.304 27 M C -1.000 175.125 176.300 -0.292 0.000 1.019 27 M CA -0.205 54.826 55.300 -0.447 0.000 0.922 27 M CB 2.638 34.683 32.600 -0.924 0.000 1.600 27 M HN -0.075 nan 8.290 nan 0.000 0.433 28 E N 5.382 125.488 120.200 -0.156 0.000 2.134 28 E HA 0.429 4.776 4.350 -0.006 0.000 0.278 28 E C -1.517 175.006 176.600 -0.128 0.000 0.959 28 E CA -0.447 55.874 56.400 -0.132 0.000 0.783 28 E CB 1.059 30.706 29.700 -0.089 0.000 1.095 28 E HN 0.704 nan 8.360 nan 0.000 0.399 29 I N 5.830 126.320 120.570 -0.134 0.000 2.336 29 I HA 0.275 4.442 4.170 -0.006 0.000 0.292 29 I C -0.471 175.593 176.117 -0.089 0.000 0.991 29 I CA -0.625 60.614 61.300 -0.102 0.000 1.227 29 I CB 0.976 38.913 38.000 -0.107 0.000 1.366 29 I HN 0.441 nan 8.210 nan 0.000 0.466 30 L N 8.347 129.528 121.223 -0.071 0.000 2.385 30 L HA 0.520 4.856 4.340 -0.006 0.000 0.273 30 L C -2.347 174.580 176.870 0.094 0.000 0.990 30 L CA -1.950 52.878 54.840 -0.019 0.000 0.821 30 L CB 2.213 44.220 42.059 -0.087 0.000 1.279 30 L HN 0.313 nan 8.230 nan 0.000 0.412 31 P HA 0.002 nan 4.420 nan 0.000 0.272 31 P C -0.363 177.037 177.300 0.167 0.000 1.223 31 P CA -0.227 62.920 63.100 0.078 0.000 0.784 31 P CB 1.002 32.711 31.700 0.015 0.000 0.923 32 S N 2.282 118.064 115.700 0.136 0.000 2.516 32 S HA 0.152 4.619 4.470 -0.006 0.000 0.282 32 S C -1.448 173.171 174.600 0.031 0.000 1.286 32 S CA -0.974 57.278 58.200 0.086 0.000 1.066 32 S CB -0.473 62.843 63.200 0.193 0.000 0.884 32 S HN 0.252 nan 8.310 nan 0.000 0.491 33 P HA 0.112 nan 4.420 nan 0.000 0.236 33 P C -0.252 177.017 177.300 -0.053 0.000 1.177 33 P CA 0.436 63.515 63.100 -0.034 0.000 0.773 33 P CB 0.216 31.891 31.700 -0.040 0.000 0.878 34 E N 0.529 120.681 120.200 -0.079 0.000 2.165 34 E HA 0.475 4.821 4.350 -0.006 0.000 0.266 34 E C -0.442 176.131 176.600 -0.045 0.000 0.889 34 E CA -0.805 55.548 56.400 -0.080 0.000 0.756 34 E CB 0.712 30.332 29.700 -0.134 0.000 1.131 34 E HN -0.257 nan 8.360 nan 0.000 0.411 35 K N 5.449 125.835 120.400 -0.024 0.000 2.315 35 K HA 0.266 4.582 4.320 -0.006 0.000 0.291 35 K C -0.282 176.258 176.600 -0.100 0.000 1.074 35 K CA -0.013 56.282 56.287 0.012 0.000 0.936 35 K CB -0.291 32.227 32.500 0.030 0.000 1.049 35 K HN 0.462 nan 8.250 nan 0.000 0.471 36 I N 2.365 122.771 120.570 -0.275 0.000 2.392 36 I HA 0.357 4.523 4.170 -0.006 0.000 0.295 36 I C 1.009 176.999 176.117 -0.212 0.000 0.985 36 I CA -0.911 60.127 61.300 -0.438 0.000 1.221 36 I CB 1.824 39.208 38.000 -1.027 0.000 1.366 36 I HN 0.790 nan 8.210 nan 0.000 0.467 37 E N 6.208 126.336 120.200 -0.120 0.000 2.290 37 E HA 0.494 4.840 4.350 -0.006 0.000 0.277 37 E C -0.858 175.737 176.600 -0.008 0.000 1.035 37 E CA -0.318 56.063 56.400 -0.030 0.000 0.873 37 E CB 1.174 30.859 29.700 -0.024 0.000 1.029 37 E HN 0.411 nan 8.360 nan 0.000 0.419 38 V N 2.808 122.754 119.914 0.054 0.000 2.577 38 V HA 0.372 4.488 4.120 -0.006 0.000 0.303 38 V C 0.118 176.250 176.094 0.062 0.000 1.042 38 V CA -0.935 61.408 62.300 0.071 0.000 0.872 38 V CB 1.819 33.726 31.823 0.141 0.000 0.998 38 V HN 0.757 nan 8.190 nan 0.000 0.423 39 V N 4.944 124.884 119.914 0.044 0.000 2.397 39 V HA 0.297 4.414 4.120 -0.006 0.000 0.262 39 V C 0.618 176.739 176.094 0.046 0.000 1.047 39 V CA 0.222 62.546 62.300 0.040 0.000 1.003 39 V CB 0.668 32.507 31.823 0.027 0.000 1.037 39 V HN 0.990 nan 8.190 nan 0.000 0.480 40 E N 5.079 125.312 120.200 0.055 0.000 2.028 40 E HA 0.134 4.480 4.350 -0.006 0.000 0.275 40 E C -0.283 176.342 176.600 0.042 0.000 1.171 40 E CA -0.028 56.406 56.400 0.057 0.000 1.186 40 E CB 0.159 29.906 29.700 0.078 0.000 1.256 40 E HN 0.922 nan 8.360 nan 0.000 0.474 41 D N 0.595 121.012 120.400 0.028 0.000 2.427 41 D HA 0.049 4.685 4.640 -0.006 0.000 0.224 41 D C 0.745 177.047 176.300 0.003 0.000 1.157 41 D CA -0.492 53.518 54.000 0.017 0.000 0.828 41 D CB 0.163 40.972 40.800 0.015 0.000 0.974 41 D HN 0.200 nan 8.370 nan 0.000 0.498 42 G N 1.001 109.802 108.800 0.001 0.000 2.483 42 G HA2 0.217 4.174 3.960 -0.006 0.000 0.248 42 G HA3 0.217 4.174 3.960 -0.006 0.000 0.248 42 G C 0.732 175.605 174.900 -0.045 0.000 1.248 42 G CA -0.434 44.657 45.100 -0.016 0.000 0.838 42 G HN 0.306 nan 8.290 nan 0.000 0.566 43 E N -0.288 119.880 120.200 -0.054 0.000 2.371 43 E HA -0.001 4.346 4.350 -0.006 0.000 0.194 43 E C 0.898 177.408 176.600 -0.149 0.000 1.012 43 E CA 0.868 57.220 56.400 -0.081 0.000 0.860 43 E CB 0.011 29.678 29.700 -0.054 0.000 0.811 43 E HN 0.438 nan 8.360 nan 0.000 0.502 44 T N -3.463 111.003 114.554 -0.146 0.000 2.916 44 T HA 0.355 4.702 4.350 -0.006 0.000 0.292 44 T C 0.354 174.941 174.700 -0.188 0.000 1.064 44 T CA -0.856 61.115 62.100 -0.216 0.000 1.011 44 T CB 0.834 69.654 68.868 -0.081 0.000 1.152 44 T HN -0.069 nan 8.240 nan 0.000 0.510 45 F N 0.192 120.157 119.950 0.024 0.000 2.126 45 F HA 0.031 4.554 4.527 -0.006 0.000 0.299 45 F C 2.330 178.141 175.800 0.019 0.000 1.096 45 F CA 1.039 59.057 58.000 0.030 0.000 1.255 45 F CB -0.836 38.187 39.000 0.038 0.000 0.997 45 F HN 0.522 nan 8.300 nan 0.000 0.479 46 L N 0.040 121.369 121.223 0.176 0.000 2.042 46 L HA -0.232 4.104 4.340 -0.006 0.000 0.210 46 L C 2.279 179.182 176.870 0.055 0.000 1.076 46 L CA 1.741 56.637 54.840 0.093 0.000 0.749 46 L CB -0.406 41.692 42.059 0.065 0.000 0.893 46 L HN 0.146 nan 8.230 nan 0.000 0.432 47 E N -0.328 119.892 120.200 0.034 0.000 2.106 47 E HA -0.194 4.152 4.350 -0.006 0.000 0.192 47 E C 1.871 178.486 176.600 0.025 0.000 0.984 47 E CA 1.178 57.586 56.400 0.014 0.000 0.806 47 E CB -0.055 29.643 29.700 -0.003 0.000 0.750 47 E HN 0.542 nan 8.360 nan 0.000 0.458 48 N N 0.179 118.907 118.700 0.047 0.000 2.188 48 N HA -0.109 4.628 4.740 -0.006 0.000 0.184 48 N C 1.851 177.405 175.510 0.074 0.000 1.018 48 N CA 0.792 53.881 53.050 0.066 0.000 0.858 48 N CB -0.354 38.190 38.487 0.095 0.000 0.989 48 N HN -0.033 nan 8.380 nan 0.000 0.426 49 S N 0.290 116.040 115.700 0.083 0.000 2.356 49 S HA -0.056 4.410 4.470 -0.006 0.000 0.223 49 S C 2.071 176.689 174.600 0.030 0.000 1.032 49 S CA 0.918 59.155 58.200 0.062 0.000 1.005 49 S CB -0.241 62.994 63.200 0.057 0.000 0.867 49 S HN 0.056 nan 8.310 nan 0.000 0.449 50 V N 1.865 121.786 119.914 0.013 0.000 2.295 50 V HA -0.156 3.960 4.120 -0.006 0.000 0.246 50 V C 2.494 178.561 176.094 -0.046 0.000 1.049 50 V CA 2.225 64.507 62.300 -0.030 0.000 1.024 50 V CB -0.682 31.118 31.823 -0.038 0.000 0.648 50 V HN 0.507 nan 8.190 nan 0.000 0.447 51 K N 0.204 120.596 120.400 -0.012 0.000 2.032 51 K HA -0.241 4.075 4.320 -0.006 0.000 0.209 51 K C 2.250 178.876 176.600 0.043 0.000 1.048 51 K CA 1.792 58.079 56.287 -0.000 0.000 0.927 51 K CB -0.165 32.347 32.500 0.020 0.000 0.712 51 K HN 0.373 nan 8.250 nan 0.000 0.441 52 K N -0.126 120.318 120.400 0.074 0.000 2.026 52 K HA -0.138 4.178 4.320 -0.006 0.000 0.208 52 K C 2.204 178.895 176.600 0.151 0.000 1.048 52 K CA 1.289 57.660 56.287 0.139 0.000 0.929 52 K CB -0.223 32.317 32.500 0.067 0.000 0.713 52 K HN 0.245 nan 8.250 nan 0.000 0.439 53 A N 1.020 123.878 122.820 0.064 0.000 1.908 53 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 53 A C 2.375 180.038 177.584 0.131 0.000 1.181 53 A CA 1.668 53.763 52.037 0.097 0.000 0.627 53 A CB -0.690 18.346 19.000 0.060 0.000 0.818 53 A HN 0.094 nan 8.150 nan 0.000 0.445 54 V N -0.657 119.201 119.914 -0.093 0.000 2.379 54 V HA -0.182 3.935 4.120 -0.006 0.000 0.245 54 V C 2.563 178.691 176.094 0.058 0.000 1.044 54 V CA 1.777 63.922 62.300 -0.258 0.000 1.036 54 V CB -0.581 31.001 31.823 -0.402 0.000 0.664 54 V HN 0.367 nan 8.190 nan 0.000 0.453 55 V N -1.144 118.826 119.914 0.093 0.000 2.307 55 V HA -0.267 3.850 4.120 -0.006 0.000 0.245 55 V C 2.201 178.370 176.094 0.126 0.000 1.045 55 V CA 2.085 64.443 62.300 0.096 0.000 1.024 55 V CB -0.729 31.142 31.823 0.080 0.000 0.651 55 V HN 0.505 nan 8.190 nan 0.000 0.449 56 Y N 1.296 121.636 120.300 0.066 0.000 2.200 56 Y HA -0.082 4.464 4.550 -0.006 0.000 0.290 56 Y C 2.544 178.501 175.900 0.094 0.000 1.137 56 Y CA 1.675 59.812 58.100 0.061 0.000 1.163 56 Y CB -1.074 37.423 38.460 0.062 0.000 0.988 56 Y HN 0.258 nan 8.280 nan 0.000 0.518 57 G N -0.356 108.665 108.800 0.367 0.000 2.418 57 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.217 57 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.217 57 G C 1.654 176.684 174.900 0.217 0.000 1.158 57 G CA 0.917 46.195 45.100 0.296 0.000 0.771 57 G HN 0.298 nan 8.290 nan 0.000 0.545 58 K N 0.577 121.141 120.400 0.272 0.000 2.103 58 K HA -0.037 4.280 4.320 -0.006 0.000 0.207 58 K C 2.978 179.622 176.600 0.073 0.000 1.048 58 K CA 1.716 58.101 56.287 0.164 0.000 0.930 58 K CB -0.120 32.461 32.500 0.135 0.000 0.716 58 K HN 0.390 nan 8.250 nan 0.000 0.444 59 K N 1.065 121.489 120.400 0.041 0.000 2.067 59 K HA 0.038 4.354 4.320 -0.006 0.000 0.203 59 K C 1.886 178.474 176.600 -0.020 0.000 1.048 59 K CA 0.967 57.242 56.287 -0.020 0.000 0.954 59 K CB -0.779 31.663 32.500 -0.096 0.000 0.737 59 K HN 0.062 nan 8.250 nan 0.000 0.444 60 L N 0.100 121.321 121.223 -0.003 0.000 2.313 60 L HA 0.032 4.368 4.340 -0.006 0.000 0.214 60 L C 0.401 177.316 176.870 0.074 0.000 1.119 60 L CA 0.469 55.300 54.840 -0.014 0.000 0.809 60 L CB -0.140 41.889 42.059 -0.051 0.000 0.933 60 L HN 0.408 nan 8.230 nan 0.000 0.449 61 K N -0.053 120.393 120.400 0.076 0.000 3.071 61 K HA -0.258 4.059 4.320 -0.006 0.000 0.265 61 K C -0.279 176.399 176.600 0.129 0.000 1.060 61 K CA 0.639 56.966 56.287 0.066 0.000 0.767 61 K CB -1.904 30.628 32.500 0.052 0.000 1.241 61 K HN 0.467 nan 8.250 nan 0.000 0.486 62 H N -1.612 117.476 119.070 0.030 0.000 3.046 62 H HA 0.308 4.861 4.556 -0.005 0.000 0.363 62 H C -2.868 172.472 175.328 0.019 0.000 1.203 62 H CA -1.773 54.320 56.048 0.076 0.000 1.169 62 H CB 1.917 31.840 29.762 0.268 0.000 1.851 62 H HN -0.257 nan 8.280 nan 0.000 0.546 63 P HA 0.048 nan 4.420 nan 0.000 0.264 63 P C -1.027 176.299 177.300 0.043 0.000 1.183 63 P CA 0.090 63.042 63.100 -0.247 0.000 0.763 63 P CB 0.523 32.105 31.700 -0.197 0.000 0.807 64 V N 0.903 120.778 119.914 -0.065 0.000 3.040 64 V HA 0.720 4.836 4.120 -0.006 0.000 0.312 64 V C -0.760 175.380 176.094 0.076 0.000 1.115 64 V CA -1.071 61.300 62.300 0.119 0.000 0.998 64 V CB 2.314 34.250 31.823 0.188 0.000 1.042 64 V HN 0.295 nan 8.190 nan 0.000 0.433 65 M N 2.647 122.357 119.600 0.183 0.000 2.602 65 M HA 0.900 5.377 4.480 -0.006 0.000 0.312 65 M C -0.318 176.078 176.300 0.159 0.000 1.181 65 M CA -0.607 54.838 55.300 0.242 0.000 0.910 65 M CB 2.390 35.245 32.600 0.425 0.000 1.723 65 M HN 1.089 nan 8.290 nan 0.000 0.459 66 A N 1.090 124.001 122.820 0.151 0.000 2.423 66 A HA 0.764 5.081 4.320 -0.006 0.000 0.304 66 A C -1.771 175.908 177.584 0.159 0.000 1.104 66 A CA -0.552 51.535 52.037 0.083 0.000 0.757 66 A CB 1.528 20.539 19.000 0.017 0.000 1.313 66 A HN 0.786 nan 8.150 nan 0.000 0.423 67 D N 0.773 121.260 120.400 0.145 0.000 2.696 67 D HA 0.463 5.100 4.640 -0.006 0.000 0.251 67 D C -1.886 174.484 176.300 0.118 0.000 1.188 67 D CA -0.030 54.074 54.000 0.174 0.000 0.876 67 D CB 1.871 42.825 40.800 0.256 0.000 1.334 67 D HN 0.424 nan 8.370 nan 0.000 0.540 68 D N 1.568 122.036 120.400 0.113 0.000 2.492 68 D HA 0.522 5.158 4.640 -0.006 0.000 0.248 68 D C -1.226 175.144 176.300 0.116 0.000 1.101 68 D CA -0.174 53.930 54.000 0.174 0.000 0.840 68 D CB 1.358 42.303 40.800 0.241 0.000 1.209 68 D HN 0.100 nan 8.370 nan 0.000 0.524 69 S N 1.062 116.814 115.700 0.086 0.000 2.627 69 S HA 1.009 5.475 4.470 -0.006 0.000 0.283 69 S C -0.480 174.054 174.600 -0.109 0.000 1.127 69 S CA -0.731 57.368 58.200 -0.168 0.000 0.863 69 S CB 1.988 65.223 63.200 0.059 0.000 1.121 69 S HN 0.621 nan 8.310 nan 0.000 0.479 70 G N 0.092 108.696 108.800 -0.326 0.000 2.523 70 G HA2 0.506 4.463 3.960 -0.006 0.000 0.291 70 G HA3 0.506 4.463 3.960 -0.006 0.000 0.291 70 G C -2.397 172.493 174.900 -0.017 0.000 1.450 70 G CA -0.695 44.446 45.100 0.069 0.000 0.790 70 G HN 0.586 nan 8.290 nan 0.000 0.496 71 L N 0.760 121.942 121.223 -0.069 0.000 2.275 71 L HA 0.758 5.095 4.340 -0.006 0.000 0.288 71 L C -0.484 176.170 176.870 -0.360 0.000 1.046 71 L CA -0.615 53.934 54.840 -0.484 0.000 0.805 71 L CB 1.617 43.255 42.059 -0.702 0.000 1.193 71 L HN 0.312 nan 8.230 nan 0.000 0.426 72 V N 7.199 126.867 119.914 -0.409 0.000 2.350 72 V HA 0.423 4.539 4.120 -0.006 0.000 0.285 72 V C -0.005 175.743 176.094 -0.576 0.000 1.014 72 V CA -0.385 61.692 62.300 -0.372 0.000 0.831 72 V CB 1.261 32.914 31.823 -0.282 0.000 1.000 72 V HN 0.582 nan 8.190 nan 0.000 0.433 73 I N 5.075 125.397 120.570 -0.413 0.000 2.328 73 I HA 0.300 4.466 4.170 -0.006 0.000 0.287 73 I C 0.489 176.470 176.117 -0.227 0.000 1.012 73 I CA -0.443 60.647 61.300 -0.349 0.000 1.195 73 I CB 1.257 39.138 38.000 -0.199 0.000 1.350 73 I HN 0.548 nan 8.210 nan 0.000 0.464 74 Y N 2.983 123.257 120.300 -0.044 0.000 2.224 74 Y HA -0.237 4.310 4.550 -0.006 0.000 0.289 74 Y C 2.736 178.619 175.900 -0.029 0.000 1.146 74 Y CA 1.491 59.574 58.100 -0.029 0.000 1.182 74 Y CB -0.475 37.968 38.460 -0.029 0.000 0.983 74 Y HN 0.681 nan 8.280 nan 0.000 0.524 75 S N -0.461 115.299 115.700 0.100 0.000 2.515 75 S HA -0.037 4.430 4.470 -0.006 0.000 0.231 75 S C 1.164 175.764 174.600 0.001 0.000 0.987 75 S CA 0.644 58.865 58.200 0.037 0.000 0.936 75 S CB -0.679 62.525 63.200 0.007 0.000 0.766 75 S HN 0.450 nan 8.310 nan 0.000 0.528 76 L N 1.400 122.621 121.223 -0.003 0.000 2.848 76 L HA 0.419 4.755 4.340 -0.006 0.000 0.240 76 L C 1.431 178.309 176.870 0.013 0.000 1.232 76 L CA 0.004 54.829 54.840 -0.025 0.000 1.031 76 L CB -0.500 41.548 42.059 -0.019 0.000 1.338 76 L HN 0.485 nan 8.230 nan 0.000 0.509 77 G N 0.305 109.120 108.800 0.026 0.000 2.203 77 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.263 77 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.263 77 G C 0.974 175.903 174.900 0.049 0.000 1.012 77 G CA 0.437 45.560 45.100 0.038 0.000 0.749 77 G HN 0.759 nan 8.290 nan 0.000 0.512 78 G N -1.899 106.922 108.800 0.035 0.000 2.175 78 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.244 78 G HA3 -0.035 3.921 3.960 -0.006 0.000 0.244 78 G C 0.447 175.326 174.900 -0.035 0.000 0.982 78 G CA 0.312 45.401 45.100 -0.018 0.000 0.641 78 G HN 1.915 nan 8.290 nan 0.000 0.527 79 F N 2.784 122.645 119.950 -0.148 0.000 2.506 79 F HA 0.519 5.042 4.527 -0.006 0.000 0.351 79 F C -0.432 175.223 175.800 -0.242 0.000 1.136 79 F CA -1.225 56.664 58.000 -0.185 0.000 1.298 79 F CB 1.090 39.966 39.000 -0.206 0.000 1.145 79 F HN -0.073 nan 8.300 nan 0.000 0.593 80 P HA 0.125 nan 4.420 nan 0.000 0.227 80 P C 0.933 177.954 177.300 -0.466 0.000 1.161 80 P CA 1.440 63.694 63.100 -1.409 0.000 0.788 80 P CB -0.126 30.803 31.700 -1.285 0.000 0.822 81 G N 0.926 109.584 108.800 -0.237 0.000 2.591 81 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.298 81 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.298 81 G C 1.122 176.054 174.900 0.054 0.000 1.195 81 G CA 1.290 46.378 45.100 -0.021 0.000 0.989 81 G HN 0.300 nan 8.290 nan 0.000 0.551 82 V N -1.659 118.138 119.914 -0.194 0.000 3.078 82 V HA 0.220 4.336 4.120 -0.006 0.000 0.265 82 V C 2.304 178.424 176.094 0.043 0.000 1.122 82 V CA 2.534 64.772 62.300 -0.103 0.000 1.141 82 V CB -0.270 31.407 31.823 -0.243 0.000 0.735 82 V HN 0.547 nan 8.190 nan 0.000 0.498 83 M N 0.482 120.089 119.600 0.011 0.000 2.530 83 M HA 0.229 4.705 4.480 -0.006 0.000 0.231 83 M C 1.841 178.204 176.300 0.105 0.000 1.180 83 M CA 0.282 55.619 55.300 0.062 0.000 0.985 83 M CB -0.602 32.030 32.600 0.054 0.000 1.623 83 M HN 0.472 nan 8.290 nan 0.000 0.475 84 S N 1.433 117.227 115.700 0.155 0.000 2.370 84 S HA -0.108 4.358 4.470 -0.006 0.000 0.226 84 S C 2.034 176.892 174.600 0.430 0.000 1.033 84 S CA 1.657 60.043 58.200 0.310 0.000 1.011 84 S CB 0.046 63.490 63.200 0.406 0.000 0.852 84 S HN 0.644 nan 8.310 nan 0.000 0.457 85 A N 1.187 124.202 122.820 0.324 0.000 1.903 85 A HA -0.013 4.303 4.320 -0.006 0.000 0.213 85 A C 2.079 179.762 177.584 0.166 0.000 1.185 85 A CA 1.287 53.488 52.037 0.273 0.000 0.628 85 A CB -0.616 18.534 19.000 0.250 0.000 0.830 85 A HN 0.375 nan 8.150 nan 0.000 0.446 86 R N -1.005 119.597 120.500 0.170 0.000 2.115 86 R HA -0.007 4.329 4.340 -0.006 0.000 0.226 86 R C 0.640 177.030 176.300 0.151 0.000 1.100 86 R CA 0.679 56.859 56.100 0.133 0.000 0.980 86 R CB -1.486 28.893 30.300 0.131 0.000 0.875 86 R HN 0.548 nan 8.270 nan 0.000 0.445 87 F N 2.252 122.240 119.950 0.064 0.000 2.602 87 F HA 0.198 4.721 4.527 -0.006 0.000 0.385 87 F C 0.854 176.686 175.800 0.053 0.000 1.063 87 F CA 0.349 58.400 58.000 0.086 0.000 1.233 87 F CB -0.201 38.852 39.000 0.090 0.000 1.067 87 F HN 0.315 nan 8.300 nan 0.000 0.564 88 M N 4.824 124.007 119.600 -0.694 0.000 2.136 88 M HA -0.327 4.150 4.480 -0.006 0.000 0.194 88 M C 1.429 177.622 176.300 -0.179 0.000 0.337 88 M CA 1.384 56.380 55.300 -0.506 0.000 0.385 88 M CB -1.030 31.016 32.600 -0.924 0.000 1.066 88 M HN 0.792 nan 8.290 nan 0.000 0.943 89 E N 0.080 120.220 120.200 -0.100 0.000 2.265 89 E HA -0.188 4.158 4.350 -0.006 0.000 0.196 89 E C 0.945 177.498 176.600 -0.078 0.000 0.996 89 E CA 1.295 57.648 56.400 -0.078 0.000 0.832 89 E CB -0.054 29.637 29.700 -0.016 0.000 0.756 89 E HN 0.668 nan 8.360 nan 0.000 0.491 90 E N 0.691 120.853 120.200 -0.065 0.000 2.489 90 E HA 0.040 4.387 4.350 -0.006 0.000 0.193 90 E C 0.215 176.645 176.600 -0.284 0.000 1.057 90 E CA 0.264 56.570 56.400 -0.157 0.000 0.866 90 E CB 0.043 29.626 29.700 -0.196 0.000 0.916 90 E HN 0.500 nan 8.360 nan 0.000 0.500 91 H N 0.479 119.448 119.070 -0.169 0.000 2.595 91 H HA 0.244 4.796 4.556 -0.006 0.000 0.346 91 H C 0.598 175.811 175.328 -0.191 0.000 1.181 91 H CA -0.545 55.406 56.048 -0.162 0.000 1.242 91 H CB 1.533 31.185 29.762 -0.183 0.000 1.652 91 H HN -0.028 nan 8.280 nan 0.000 0.548 92 S N 0.333 116.026 115.700 -0.011 0.000 2.593 92 S HA 0.001 4.467 4.470 -0.006 0.000 0.269 92 S C 0.916 175.455 174.600 -0.101 0.000 1.334 92 S CA -0.525 57.654 58.200 -0.034 0.000 1.015 92 S CB 0.433 63.647 63.200 0.023 0.000 0.912 92 S HN 0.538 nan 8.310 nan 0.000 0.541 93 Y N 1.299 121.556 120.300 -0.072 0.000 2.315 93 Y HA -0.138 4.408 4.550 -0.006 0.000 0.288 93 Y C 2.897 178.728 175.900 -0.114 0.000 1.154 93 Y CA 1.562 59.568 58.100 -0.158 0.000 1.229 93 Y CB -0.617 37.680 38.460 -0.272 0.000 0.980 93 Y HN 0.594 nan 8.280 nan 0.000 0.540 94 K N -0.186 120.250 120.400 0.060 0.000 2.032 94 K HA -0.161 4.155 4.320 -0.006 0.000 0.209 94 K C 1.897 178.515 176.600 0.030 0.000 1.048 94 K CA 1.591 57.897 56.287 0.032 0.000 0.927 94 K CB -0.432 32.092 32.500 0.040 0.000 0.712 94 K HN 0.381 nan 8.250 nan 0.000 0.441 95 E N 0.582 120.800 120.200 0.029 0.000 2.106 95 E HA -0.092 4.255 4.350 -0.006 0.000 0.192 95 E C 2.074 178.689 176.600 0.025 0.000 0.984 95 E CA 1.201 57.617 56.400 0.027 0.000 0.806 95 E CB -0.140 29.587 29.700 0.044 0.000 0.750 95 E HN 0.443 nan 8.360 nan 0.000 0.458 96 K N 0.144 120.555 120.400 0.019 0.000 2.057 96 K HA -0.046 4.270 4.320 -0.006 0.000 0.207 96 K C 2.328 179.092 176.600 0.275 0.000 1.049 96 K CA 1.239 57.624 56.287 0.164 0.000 0.931 96 K CB -0.173 32.422 32.500 0.158 0.000 0.714 96 K HN 0.112 nan 8.250 nan 0.000 0.440 97 M N 0.325 119.986 119.600 0.101 0.000 2.086 97 M HA -0.161 4.315 4.480 -0.006 0.000 0.261 97 M C 2.222 178.626 176.300 0.173 0.000 1.067 97 M CA 1.595 56.849 55.300 -0.077 0.000 1.116 97 M CB -0.313 31.985 32.600 -0.503 0.000 1.348 97 M HN 0.090 nan 8.290 nan 0.000 0.407 98 R N -0.497 120.078 120.500 0.125 0.000 2.103 98 R HA -0.131 4.206 4.340 -0.006 0.000 0.242 98 R C 2.194 178.589 176.300 0.158 0.000 1.142 98 R CA 1.937 58.119 56.100 0.137 0.000 0.960 98 R CB -0.805 29.547 30.300 0.088 0.000 0.858 98 R HN 0.396 nan 8.270 nan 0.000 0.439 99 T N 1.235 115.891 114.554 0.170 0.000 2.737 99 T HA -0.056 4.291 4.350 -0.006 0.000 0.265 99 T C 1.918 176.750 174.700 0.220 0.000 1.038 99 T CA 1.119 63.327 62.100 0.180 0.000 1.144 99 T CB -0.124 68.866 68.868 0.204 0.000 0.866 99 T HN 0.151 nan 8.240 nan 0.000 0.434 100 I N 0.863 121.625 120.570 0.320 0.000 2.264 100 I HA -0.152 4.015 4.170 -0.006 0.000 0.248 100 I C 2.242 178.499 176.117 0.233 0.000 1.111 100 I CA 1.146 62.633 61.300 0.312 0.000 1.382 100 I CB -0.467 37.817 38.000 0.473 0.000 1.060 100 I HN 0.201 nan 8.210 nan 0.000 0.418 101 L N 0.501 121.898 121.223 0.290 0.000 2.042 101 L HA -0.245 4.092 4.340 -0.006 0.000 0.210 101 L C 2.567 179.492 176.870 0.093 0.000 1.076 101 L CA 1.609 56.556 54.840 0.179 0.000 0.749 101 L CB -0.526 41.657 42.059 0.207 0.000 0.893 101 L HN 0.191 nan 8.230 nan 0.000 0.432 102 K N -0.372 120.085 120.400 0.094 0.000 2.057 102 K HA -0.138 4.178 4.320 -0.006 0.000 0.206 102 K C 2.124 178.739 176.600 0.025 0.000 1.050 102 K CA 1.387 57.706 56.287 0.053 0.000 0.935 102 K CB -0.182 32.350 32.500 0.054 0.000 0.715 102 K HN 0.218 nan 8.250 nan 0.000 0.439 103 M N 0.534 120.147 119.600 0.022 0.000 2.195 103 M HA -0.189 4.288 4.480 -0.006 0.000 0.260 103 M C 1.828 178.107 176.300 -0.035 0.000 1.066 103 M CA 1.482 56.765 55.300 -0.028 0.000 1.089 103 M CB -0.187 32.372 32.600 -0.069 0.000 1.377 103 M HN 0.129 nan 8.290 nan 0.000 0.411 104 L N -0.555 120.656 121.223 -0.019 0.000 2.567 104 L HA 0.058 4.395 4.340 -0.006 0.000 0.225 104 L C 0.294 177.145 176.870 -0.031 0.000 1.119 104 L CA -0.190 54.627 54.840 -0.038 0.000 0.871 104 L CB -0.067 41.957 42.059 -0.059 0.000 1.036 104 L HN 0.201 nan 8.230 nan 0.000 0.459 105 E N 0.332 120.522 120.200 -0.017 0.000 2.558 105 E HA 0.063 4.409 4.350 -0.006 0.000 0.255 105 E C 1.116 177.704 176.600 -0.020 0.000 0.968 105 E CA 0.732 57.123 56.400 -0.014 0.000 0.939 105 E CB 0.271 29.969 29.700 -0.004 0.000 0.921 105 E HN 0.349 nan 8.360 nan 0.000 0.477 106 G N 3.202 111.989 108.800 -0.021 0.000 2.179 106 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.260 106 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.260 106 G C 0.095 174.980 174.900 -0.026 0.000 0.977 106 G CA 0.336 45.423 45.100 -0.022 0.000 0.641 106 G HN 0.434 nan 8.290 nan 0.000 0.533 107 K N 0.188 120.569 120.400 -0.031 0.000 2.185 107 K HA 0.462 4.779 4.320 -0.006 0.000 0.240 107 K C -0.279 176.301 176.600 -0.035 0.000 0.983 107 K CA -0.705 55.563 56.287 -0.032 0.000 0.873 107 K CB 1.283 33.761 32.500 -0.037 0.000 1.118 107 K HN 0.180 nan 8.250 nan 0.000 0.441 108 D N 0.554 120.938 120.400 -0.027 0.000 2.525 108 D HA -0.075 4.562 4.640 -0.006 0.000 0.235 108 D C 0.101 176.381 176.300 -0.033 0.000 1.137 108 D CA 0.486 54.472 54.000 -0.023 0.000 0.868 108 D CB 0.649 41.446 40.800 -0.006 0.000 1.180 108 D HN 0.324 nan 8.370 nan 0.000 0.465 109 R N 2.495 122.966 120.500 -0.049 0.000 2.468 109 R HA 0.170 4.506 4.340 -0.006 0.000 0.280 109 R C 0.117 176.366 176.300 -0.084 0.000 0.963 109 R CA -0.625 55.421 56.100 -0.089 0.000 1.083 109 R CB 0.442 30.673 30.300 -0.115 0.000 1.200 109 R HN 0.243 nan 8.270 nan 0.000 0.541 110 R N 1.357 121.855 120.500 -0.004 0.000 2.643 110 R HA 0.393 4.730 4.340 -0.006 0.000 0.270 110 R C 0.042 176.389 176.300 0.078 0.000 1.061 110 R CA 0.179 56.325 56.100 0.076 0.000 1.107 110 R CB 0.884 31.295 30.300 0.185 0.000 0.999 110 R HN 0.182 nan 8.270 nan 0.000 0.460 111 A N 0.183 123.031 122.820 0.048 0.000 2.564 111 A HA 0.785 5.101 4.320 -0.006 0.000 0.291 111 A C -1.706 175.885 177.584 0.012 0.000 1.102 111 A CA -0.140 51.782 52.037 -0.191 0.000 0.660 111 A CB 1.686 20.572 19.000 -0.190 0.000 1.283 111 A HN 0.718 nan 8.150 nan 0.000 0.430 112 A N -0.358 122.317 122.820 -0.241 0.000 2.549 112 A HA 0.776 5.092 4.320 -0.006 0.000 0.297 112 A C -1.542 175.738 177.584 -0.506 0.000 1.061 112 A CA -0.434 51.523 52.037 -0.134 0.000 0.690 112 A CB 0.729 19.745 19.000 0.027 0.000 1.287 112 A HN 0.977 nan 8.150 nan 0.000 0.402 113 F N 0.986 120.561 119.950 -0.625 0.000 2.394 113 F HA 0.550 5.073 4.527 -0.006 0.000 0.340 113 F C 0.296 175.752 175.800 -0.574 0.000 1.105 113 F CA -0.077 57.419 58.000 -0.839 0.000 1.124 113 F CB 1.936 40.032 39.000 -1.507 0.000 1.145 113 F HN 0.291 nan 8.300 nan 0.000 0.505 114 V N 2.805 122.536 119.914 -0.305 0.000 2.604 114 V HA 0.429 4.545 4.120 -0.006 0.000 0.305 114 V C -0.904 175.039 176.094 -0.251 0.000 1.043 114 V CA -0.937 61.218 62.300 -0.240 0.000 0.888 114 V CB 1.889 33.538 31.823 -0.291 0.000 0.995 114 V HN 0.892 nan 8.190 nan 0.000 0.429 115 C N 3.892 123.162 119.300 -0.050 0.000 2.364 115 C HA 0.738 5.194 4.460 -0.006 0.000 0.324 115 C C 0.261 175.194 174.990 -0.095 0.000 1.234 115 C CA -0.287 58.691 59.018 -0.067 0.000 1.417 115 C CB 0.864 28.578 27.740 -0.043 0.000 2.101 115 C HN 0.959 nan 8.230 nan 0.000 0.466 116 S N 4.339 119.996 115.700 -0.070 0.000 2.429 116 S HA 0.760 5.226 4.470 -0.006 0.000 0.302 116 S C -0.161 174.349 174.600 -0.151 0.000 1.115 116 S CA -0.181 57.985 58.200 -0.056 0.000 1.095 116 S CB 0.645 63.886 63.200 0.067 0.000 0.987 116 S HN 1.312 nan 8.310 nan 0.000 0.474 117 A N 4.566 127.186 122.820 -0.333 0.000 2.303 117 A HA 0.715 5.032 4.320 -0.006 0.000 0.320 117 A C -0.115 177.270 177.584 -0.332 0.000 1.192 117 A CA -0.566 51.088 52.037 -0.638 0.000 0.821 117 A CB 0.981 19.098 19.000 -1.473 0.000 1.188 117 A HN 0.712 nan 8.150 nan 0.000 0.492 118 T N 2.187 116.652 114.554 -0.147 0.000 2.848 118 T HA 0.531 4.877 4.350 -0.006 0.000 0.285 118 T C -1.080 173.721 174.700 0.169 0.000 0.995 118 T CA -0.124 61.988 62.100 0.020 0.000 0.970 118 T CB 0.837 69.723 68.868 0.031 0.000 0.976 118 T HN 0.504 nan 8.240 nan 0.000 0.441 119 F N 3.977 123.977 119.950 0.083 0.000 2.443 119 F HA 0.772 5.298 4.527 -0.001 0.000 0.335 119 F C -1.530 174.423 175.800 0.256 0.000 1.104 119 F CA -1.372 56.730 58.000 0.169 0.000 1.013 119 F CB 0.916 40.011 39.000 0.158 0.000 1.136 119 F HN 0.497 nan 8.300 nan 0.000 0.470 120 F N 6.351 125.903 119.950 -0.664 0.000 2.557 120 F HA 0.335 4.858 4.527 -0.007 0.000 0.316 120 F C -1.496 173.873 175.800 -0.718 0.000 1.141 120 F CA -1.147 56.562 58.000 -0.485 0.000 0.922 120 F CB 1.150 40.046 39.000 -0.174 0.000 1.194 120 F HN 0.453 nan 8.300 nan 0.000 0.443 121 D N 8.412 128.285 120.400 -0.877 0.000 2.454 121 D HA 0.371 5.008 4.640 -0.006 0.000 0.225 121 D C -2.038 173.703 176.300 -0.931 0.000 1.081 121 D CA -2.523 51.044 54.000 -0.721 0.000 0.864 121 D CB 2.050 42.732 40.800 -0.197 0.000 1.040 121 D HN 0.288 nan 8.370 nan 0.000 0.517 122 P HA -0.072 nan 4.420 nan 0.000 0.233 122 P C 1.286 178.412 177.300 -0.291 0.000 1.167 122 P CA 0.196 62.815 63.100 -0.802 0.000 0.770 122 P CB 0.763 32.182 31.700 -0.469 0.000 0.837 123 V N 0.771 120.546 119.914 -0.230 0.000 2.379 123 V HA -0.076 4.041 4.120 -0.006 0.000 0.243 123 V C 2.460 178.515 176.094 -0.064 0.000 1.035 123 V CA 1.648 63.886 62.300 -0.103 0.000 1.035 123 V CB -0.808 30.966 31.823 -0.081 0.000 0.673 123 V HN 0.056 nan 8.190 nan 0.000 0.457 124 E N -0.538 119.620 120.200 -0.070 0.000 2.385 124 E HA 0.014 4.360 4.350 -0.006 0.000 0.194 124 E C 0.227 176.840 176.600 0.022 0.000 1.013 124 E CA -0.016 56.377 56.400 -0.011 0.000 0.866 124 E CB -0.176 29.532 29.700 0.013 0.000 0.832 124 E HN 0.521 nan 8.360 nan 0.000 0.500 125 N N 1.255 119.960 118.700 0.008 0.000 2.746 125 N HA -0.117 4.619 4.740 -0.006 0.000 0.250 125 N C -1.072 174.556 175.510 0.197 0.000 1.055 125 N CA 0.834 53.976 53.050 0.153 0.000 0.699 125 N CB -1.505 37.074 38.487 0.153 0.000 0.919 125 N HN 0.015 nan 8.380 nan 0.000 0.548 126 T N 0.995 115.660 114.554 0.186 0.000 2.797 126 T HA 0.651 4.997 4.350 -0.006 0.000 0.279 126 T C 0.268 175.193 174.700 0.375 0.000 0.991 126 T CA -0.454 61.790 62.100 0.241 0.000 0.979 126 T CB 2.035 71.044 68.868 0.234 0.000 0.943 126 T HN 0.251 nan 8.240 nan 0.000 0.444 127 L N 4.842 126.262 121.223 0.329 0.000 2.409 127 L HA 0.728 5.064 4.340 -0.006 0.000 0.272 127 L C -1.611 175.400 176.870 0.234 0.000 0.980 127 L CA -0.655 54.374 54.840 0.315 0.000 0.826 127 L CB 1.037 43.191 42.059 0.160 0.000 1.268 127 L HN 0.643 nan 8.230 nan 0.000 0.407 128 I N 3.798 124.532 120.570 0.273 0.000 2.478 128 I HA 0.435 4.601 4.170 -0.006 0.000 0.287 128 I C -0.618 175.572 176.117 0.121 0.000 1.042 128 I CA -0.337 61.069 61.300 0.177 0.000 1.067 128 I CB 2.103 40.209 38.000 0.178 0.000 1.233 128 I HN 0.509 nan 8.210 nan 0.000 0.431 129 S N 5.964 121.695 115.700 0.052 0.000 2.561 129 S HA 0.834 5.300 4.470 -0.006 0.000 0.303 129 S C -0.815 173.770 174.600 -0.026 0.000 1.110 129 S CA -0.523 57.678 58.200 0.001 0.000 1.034 129 S CB 1.365 64.569 63.200 0.007 0.000 1.010 129 S HN 0.466 nan 8.310 nan 0.000 0.482 130 V N 2.063 121.929 119.914 -0.080 0.000 2.925 130 V HA 0.779 4.895 4.120 -0.006 0.000 0.311 130 V C -0.774 175.259 176.094 -0.102 0.000 1.104 130 V CA -0.828 61.425 62.300 -0.078 0.000 0.954 130 V CB 1.707 33.477 31.823 -0.089 0.000 1.022 130 V HN 0.882 nan 8.190 nan 0.000 0.427 131 E N 1.507 121.675 120.200 -0.053 0.000 2.256 131 E HA 0.629 4.975 4.350 -0.006 0.000 0.267 131 E C -1.650 174.939 176.600 -0.019 0.000 0.892 131 E CA -0.542 55.838 56.400 -0.034 0.000 0.775 131 E CB 2.203 31.917 29.700 0.023 0.000 1.207 131 E HN 0.957 nan 8.360 nan 0.000 0.420 132 D N 0.926 121.320 120.400 -0.010 0.000 2.626 132 D HA 0.432 5.068 4.640 -0.006 0.000 0.278 132 D C -1.353 174.990 176.300 0.071 0.000 1.211 132 D CA -0.472 53.546 54.000 0.030 0.000 0.903 132 D CB 1.736 42.548 40.800 0.020 0.000 1.408 132 D HN 0.585 nan 8.370 nan 0.000 0.454 133 R N -1.110 119.453 120.500 0.105 0.000 2.734 133 R HA 0.717 5.054 4.340 -0.006 0.000 0.271 133 R C -1.939 174.464 176.300 0.170 0.000 1.021 133 R CA -0.960 55.217 56.100 0.129 0.000 0.893 133 R CB 1.418 31.777 30.300 0.100 0.000 1.244 133 R HN 0.100 nan 8.270 nan 0.000 0.464 134 V N 1.729 121.761 119.914 0.196 0.000 2.444 134 V HA 0.392 4.508 4.120 -0.006 0.000 0.294 134 V C -0.813 175.471 176.094 0.316 0.000 1.022 134 V CA -0.561 61.904 62.300 0.275 0.000 0.850 134 V CB 1.777 33.840 31.823 0.400 0.000 0.992 134 V HN 0.814 nan 8.190 nan 0.000 0.426 135 E N 4.415 124.777 120.200 0.270 0.000 2.343 135 E HA 0.696 5.043 4.350 -0.006 0.000 0.269 135 E C 0.272 177.001 176.600 0.215 0.000 1.047 135 E CA 0.304 56.861 56.400 0.261 0.000 0.874 135 E CB 2.001 31.805 29.700 0.172 0.000 1.033 135 E HN 1.019 nan 8.360 nan 0.000 0.409 136 G N 1.204 110.073 108.800 0.116 0.000 2.500 136 G HA2 0.496 4.452 3.960 -0.006 0.000 0.299 136 G HA3 0.496 4.452 3.960 -0.006 0.000 0.299 136 G C -1.267 173.446 174.900 -0.312 0.000 1.242 136 G CA -0.769 44.139 45.100 -0.320 0.000 0.859 136 G HN 0.473 nan 8.290 nan 0.000 0.481 137 R N -0.986 119.176 120.500 -0.563 0.000 2.739 137 R HA 0.647 4.983 4.340 -0.006 0.000 0.271 137 R C -1.286 174.751 176.300 -0.438 0.000 1.010 137 R CA -0.911 54.976 56.100 -0.355 0.000 0.897 137 R CB 1.494 31.648 30.300 -0.243 0.000 1.236 137 R HN 0.371 nan 8.270 nan 0.000 0.466 138 I N 2.046 122.408 120.570 -0.346 0.000 2.441 138 I HA 0.249 4.416 4.170 -0.006 0.000 0.287 138 I C 1.094 177.031 176.117 -0.300 0.000 1.049 138 I CA -0.341 60.697 61.300 -0.438 0.000 1.381 138 I CB 0.735 38.372 38.000 -0.605 0.000 1.409 138 I HN 0.845 nan 8.210 nan 0.000 0.523 139 A N 6.105 128.789 122.820 -0.226 0.000 2.366 139 A HA 0.167 4.484 4.320 -0.006 0.000 0.250 139 A C 1.113 178.665 177.584 -0.053 0.000 1.099 139 A CA -0.215 51.768 52.037 -0.090 0.000 0.794 139 A CB 0.096 19.100 19.000 0.006 0.000 1.056 139 A HN 0.754 nan 8.150 nan 0.000 0.499 140 N N 0.151 118.843 118.700 -0.012 0.000 2.494 140 N HA 0.014 4.750 4.740 -0.006 0.000 0.182 140 N C 0.163 175.711 175.510 0.063 0.000 1.076 140 N CA 1.145 54.203 53.050 0.013 0.000 0.908 140 N CB 0.033 38.525 38.487 0.007 0.000 0.967 140 N HN 0.848 nan 8.380 nan 0.000 0.449 141 E N -0.920 119.337 120.200 0.096 0.000 2.430 141 E HA 0.306 4.652 4.350 -0.006 0.000 0.279 141 E C -1.086 175.620 176.600 0.177 0.000 1.003 141 E CA -0.736 55.741 56.400 0.128 0.000 0.801 141 E CB 1.063 30.814 29.700 0.086 0.000 1.313 141 E HN -0.170 nan 8.360 nan 0.000 0.459 142 I N 1.375 122.048 120.570 0.172 0.000 2.496 142 I HA 0.250 4.416 4.170 -0.006 0.000 0.285 142 I C 0.155 176.346 176.117 0.124 0.000 1.080 142 I CA -0.067 61.332 61.300 0.165 0.000 1.404 142 I CB 0.348 38.413 38.000 0.107 0.000 1.403 142 I HN 0.300 nan 8.210 nan 0.000 0.539 143 R N 4.683 125.260 120.500 0.129 0.000 2.538 143 R HA 0.625 4.962 4.340 -0.006 0.000 0.292 143 R C -0.358 176.004 176.300 0.104 0.000 1.008 143 R CA -0.778 55.383 56.100 0.102 0.000 0.896 143 R CB 2.073 32.428 30.300 0.093 0.000 1.187 143 R HN 0.907 nan 8.270 nan 0.000 0.440 144 G N 0.741 109.593 108.800 0.086 0.000 2.730 144 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.686 144 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.686 144 G C 0.209 175.154 174.900 0.075 0.000 1.343 144 G CA -0.124 45.026 45.100 0.084 0.000 0.826 144 G HN 0.646 nan 8.290 nan 0.000 0.582 145 T N -1.360 113.234 114.554 0.067 0.000 3.091 145 T HA 0.598 4.945 4.350 -0.006 0.000 0.277 145 T C 1.290 176.022 174.700 0.053 0.000 0.996 145 T CA 1.118 63.250 62.100 0.053 0.000 0.897 145 T CB 0.636 69.533 68.868 0.049 0.000 1.109 145 T HN 1.930 nan 8.240 nan 0.000 0.534 146 G N 0.309 109.150 108.800 0.068 0.000 2.606 146 G HA2 0.496 4.452 3.960 -0.006 0.000 0.252 146 G HA3 0.496 4.452 3.960 -0.006 0.000 0.252 146 G C 0.859 175.784 174.900 0.042 0.000 1.206 146 G CA 0.122 45.264 45.100 0.071 0.000 0.861 146 G HN 0.953 nan 8.290 nan 0.000 0.561 147 G N -0.190 108.636 108.800 0.043 0.000 2.566 147 G HA2 0.239 4.195 3.960 -0.006 0.000 0.280 147 G HA3 0.239 4.195 3.960 -0.006 0.000 0.280 147 G C -0.033 174.822 174.900 -0.074 0.000 1.225 147 G CA 1.060 46.167 45.100 0.013 0.000 0.966 147 G HN 2.202 nan 8.290 nan 0.000 0.560 148 F N -2.767 116.927 119.950 -0.426 0.000 2.779 148 F HA 0.717 5.240 4.527 -0.007 0.000 0.316 148 F C 1.026 176.499 175.800 -0.546 0.000 1.164 148 F CA 0.452 58.089 58.000 -0.605 0.000 0.924 148 F CB 0.815 39.223 39.000 -0.985 0.000 1.348 148 F HN 2.439 nan 8.300 nan 0.000 0.467 149 G N 1.081 109.370 108.800 -0.852 0.000 2.591 149 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.298 149 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.298 149 G C 0.011 174.348 174.900 -0.939 0.000 1.195 149 G CA 0.761 44.906 45.100 -1.591 0.000 0.989 149 G HN 1.083 nan 8.290 nan 0.000 0.551 150 Y N 2.219 122.350 120.300 -0.282 0.000 2.490 150 Y HA 0.177 4.723 4.550 -0.006 0.000 0.281 150 Y C 2.448 178.477 175.900 0.215 0.000 1.174 150 Y CA 0.691 58.801 58.100 0.017 0.000 1.295 150 Y CB -0.081 38.508 38.460 0.216 0.000 1.062 150 Y HN 0.374 nan 8.280 nan 0.000 0.522 151 D N 0.985 121.497 120.400 0.186 0.000 2.157 151 D HA -0.196 4.440 4.640 -0.006 0.000 0.191 151 D C -0.658 175.853 176.300 0.351 0.000 1.004 151 D CA 1.570 55.750 54.000 0.301 0.000 0.854 151 D CB -1.408 39.413 40.800 0.036 0.000 0.936 151 D HN 0.265 nan 8.370 nan 0.000 0.446 152 P HA -0.068 nan 4.420 nan 0.000 0.231 152 P C 0.719 178.202 177.300 0.304 0.000 1.158 152 P CA 0.696 63.915 63.100 0.198 0.000 0.763 152 P CB -0.221 31.537 31.700 0.097 0.000 0.805 153 F N -3.213 116.859 119.950 0.203 0.000 2.735 153 F HA 0.453 4.976 4.527 -0.006 0.000 0.308 153 F C -0.723 175.160 175.800 0.137 0.000 1.112 153 F CA -2.812 55.276 58.000 0.147 0.000 1.235 153 F CB -1.064 38.014 39.000 0.131 0.000 1.027 153 F HN -0.261 nan 8.300 nan 0.000 0.528 154 F N 2.874 122.998 119.950 0.290 0.000 2.426 154 F HA 0.667 5.190 4.527 -0.006 0.000 0.348 154 F C -0.861 174.865 175.800 -0.124 0.000 1.124 154 F CA -1.469 56.549 58.000 0.029 0.000 1.008 154 F CB 1.043 40.132 39.000 0.150 0.000 1.139 154 F HN -0.072 nan 8.300 nan 0.000 0.452 155 I N 8.893 128.977 120.570 -0.811 0.000 2.330 155 I HA 0.324 4.491 4.170 -0.006 0.000 0.289 155 I C -2.208 173.346 176.117 -0.939 0.000 1.001 155 I CA -2.177 58.734 61.300 -0.648 0.000 1.193 155 I CB 1.496 39.288 38.000 -0.345 0.000 1.345 155 I HN 0.406 nan 8.210 nan 0.000 0.461 156 P HA 0.109 nan 4.420 nan 0.000 0.275 156 P C -0.858 176.396 177.300 -0.077 0.000 1.228 156 P CA -0.358 62.514 63.100 -0.379 0.000 0.786 156 P CB 0.726 32.280 31.700 -0.243 0.000 0.927 157 D N 1.186 121.572 120.400 -0.023 0.000 2.472 157 D HA 0.229 4.865 4.640 -0.006 0.000 0.237 157 D C 1.672 178.024 176.300 0.088 0.000 1.141 157 D CA 1.890 55.897 54.000 0.012 0.000 0.875 157 D CB -0.144 40.668 40.800 0.019 0.000 1.192 157 D HN 0.715 nan 8.370 nan 0.000 0.450 158 G N 0.749 109.516 108.800 -0.056 0.000 2.195 158 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.246 158 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.246 158 G C -0.193 174.327 174.900 -0.633 0.000 0.984 158 G CA 0.107 45.025 45.100 -0.303 0.000 0.633 158 G HN 0.443 nan 8.290 nan 0.000 0.525 159 Y N -0.116 120.147 120.300 -0.062 0.000 2.605 159 Y HA 0.553 5.099 4.550 -0.007 0.000 0.343 159 Y C 0.549 176.402 175.900 -0.078 0.000 1.036 159 Y CA -0.617 57.448 58.100 -0.057 0.000 1.065 159 Y CB 1.547 39.971 38.460 -0.060 0.000 1.288 159 Y HN 0.067 nan 8.280 nan 0.000 0.481 160 D N -1.591 118.870 120.400 0.101 0.000 2.433 160 D HA 0.139 4.775 4.640 -0.006 0.000 0.211 160 D C -0.366 175.955 176.300 0.036 0.000 1.114 160 D CA 0.014 54.035 54.000 0.034 0.000 0.837 160 D CB 0.320 41.128 40.800 0.014 0.000 0.984 160 D HN 0.282 nan 8.370 nan 0.000 0.505 161 K N 0.320 120.759 120.400 0.065 0.000 2.267 161 K HA 0.438 4.754 4.320 -0.006 0.000 0.246 161 K C 0.156 176.758 176.600 0.003 0.000 0.954 161 K CA -0.659 55.658 56.287 0.050 0.000 0.824 161 K CB 1.914 34.466 32.500 0.087 0.000 1.167 161 K HN 0.119 nan 8.250 nan 0.000 0.431 162 T N -1.744 112.832 114.554 0.036 0.000 2.828 162 T HA 0.156 4.502 4.350 -0.006 0.000 0.290 162 T C 1.124 175.914 174.700 0.150 0.000 1.019 162 T CA -0.376 61.756 62.100 0.053 0.000 1.031 162 T CB 0.182 69.135 68.868 0.141 0.000 1.001 162 T HN 0.298 nan 8.240 nan 0.000 0.531 163 F N 1.206 121.243 119.950 0.146 0.000 2.333 163 F HA 0.152 4.675 4.527 -0.006 0.000 0.300 163 F C 2.614 178.449 175.800 0.058 0.000 1.083 163 F CA 0.833 58.886 58.000 0.087 0.000 1.395 163 F CB -1.348 37.727 39.000 0.124 0.000 1.056 163 F HN 0.843 nan 8.300 nan 0.000 0.529 164 G N -0.543 108.417 108.800 0.268 0.000 2.422 164 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.218 164 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.218 164 G C 1.639 176.625 174.900 0.143 0.000 1.146 164 G CA 0.700 45.898 45.100 0.163 0.000 0.769 164 G HN 0.367 nan 8.290 nan 0.000 0.547 165 E N -0.200 120.091 120.200 0.151 0.000 2.122 165 E HA 0.088 4.434 4.350 -0.006 0.000 0.190 165 E C 1.442 178.146 176.600 0.173 0.000 0.977 165 E CA 0.513 56.996 56.400 0.138 0.000 0.820 165 E CB 0.043 29.814 29.700 0.118 0.000 0.770 165 E HN 0.658 nan 8.360 nan 0.000 0.462 166 I N -1.861 118.805 120.570 0.160 0.000 3.010 166 I HA 0.281 4.448 4.170 -0.006 0.000 0.330 166 I C -2.173 173.938 176.117 -0.011 0.000 1.334 166 I CA -1.817 59.531 61.300 0.080 0.000 0.945 166 I CB 0.785 38.751 38.000 -0.057 0.000 2.027 166 I HN -0.198 nan 8.210 nan 0.000 0.564 167 P HA -0.196 nan 4.420 nan 0.000 0.218 167 P C 1.305 178.578 177.300 -0.045 0.000 1.149 167 P CA 1.847 64.952 63.100 0.009 0.000 0.817 167 P CB -0.260 31.481 31.700 0.069 0.000 0.785 168 H N -1.034 118.027 119.070 -0.015 0.000 2.518 168 H HA -0.012 4.541 4.556 -0.006 0.000 0.292 168 H C 1.825 177.135 175.328 -0.031 0.000 1.068 168 H CA 0.541 56.576 56.048 -0.021 0.000 1.275 168 H CB -1.156 28.608 29.762 0.003 0.000 1.375 168 H HN 0.106 nan 8.280 nan 0.000 0.563 169 L N 0.328 121.295 121.223 -0.426 0.000 2.509 169 L HA 0.049 4.385 4.340 -0.006 0.000 0.222 169 L C 2.005 178.762 176.870 -0.187 0.000 1.123 169 L CA 0.414 55.082 54.840 -0.286 0.000 0.856 169 L CB -0.210 41.630 42.059 -0.365 0.000 0.985 169 L HN 0.297 nan 8.230 nan 0.000 0.456 170 K N 0.631 120.847 120.400 -0.306 0.000 2.103 170 K HA -0.251 4.066 4.320 -0.006 0.000 0.207 170 K C 1.885 178.360 176.600 -0.207 0.000 1.048 170 K CA 1.447 57.480 56.287 -0.424 0.000 0.930 170 K CB -0.051 32.104 32.500 -0.575 0.000 0.716 170 K HN 0.277 nan 8.250 nan 0.000 0.444 171 E N 0.919 121.040 120.200 -0.132 0.000 2.219 171 E HA -0.255 4.091 4.350 -0.006 0.000 0.198 171 E C 1.744 178.327 176.600 -0.029 0.000 0.998 171 E CA 1.382 57.740 56.400 -0.069 0.000 0.818 171 E CB 0.207 29.885 29.700 -0.037 0.000 0.741 171 E HN 0.001 nan 8.360 nan 0.000 0.477 172 K N 0.083 120.472 120.400 -0.019 0.000 2.214 172 K HA 0.083 4.399 4.320 -0.006 0.000 0.201 172 K C 1.890 178.523 176.600 0.054 0.000 1.049 172 K CA 1.009 57.312 56.287 0.027 0.000 0.978 172 K CB 0.197 32.722 32.500 0.043 0.000 0.842 172 K HN 0.339 nan 8.250 nan 0.000 0.474 173 I N -2.097 118.510 120.570 0.061 0.000 4.327 173 I HA 0.295 4.461 4.170 -0.006 0.000 0.331 173 I C 0.202 176.433 176.117 0.190 0.000 1.348 173 I CA -0.557 60.828 61.300 0.141 0.000 1.152 173 I CB 0.541 38.660 38.000 0.198 0.000 1.151 173 I HN -0.060 nan 8.210 nan 0.000 0.410 174 S N 1.559 117.314 115.700 0.092 0.000 2.600 174 S HA 0.068 4.534 4.470 -0.006 0.000 0.265 174 S C 1.580 176.274 174.600 0.156 0.000 1.325 174 S CA 0.321 58.607 58.200 0.144 0.000 1.002 174 S CB 0.323 63.411 63.200 -0.186 0.000 0.921 174 S HN 0.542 nan 8.310 nan 0.000 0.554 175 H N 1.826 120.913 119.070 0.028 0.000 2.353 175 H HA -0.182 4.371 4.556 -0.006 0.000 0.298 175 H C 2.060 177.378 175.328 -0.017 0.000 1.103 175 H CA 2.144 58.194 56.048 0.003 0.000 1.293 175 H CB -0.769 28.981 29.762 -0.021 0.000 1.372 175 H HN 0.781 nan 8.280 nan 0.000 0.501 176 R N 0.534 120.673 120.500 -0.602 0.000 2.075 176 R HA -0.103 4.234 4.340 -0.006 0.000 0.232 176 R C 2.755 179.029 176.300 -0.043 0.000 1.126 176 R CA 1.293 57.207 56.100 -0.311 0.000 0.963 176 R CB -0.159 29.877 30.300 -0.440 0.000 0.858 176 R HN 0.327 nan 8.270 nan 0.000 0.435 177 S N 0.179 115.824 115.700 -0.092 0.000 2.368 177 S HA -0.128 4.339 4.470 -0.006 0.000 0.225 177 S C 1.682 176.293 174.600 0.019 0.000 1.030 177 S CA 1.468 59.659 58.200 -0.016 0.000 0.999 177 S CB 0.010 63.192 63.200 -0.030 0.000 0.844 177 S HN 0.350 nan 8.310 nan 0.000 0.459 178 K N 0.862 121.271 120.400 0.015 0.000 2.057 178 K HA 0.131 4.448 4.320 -0.006 0.000 0.206 178 K C 2.424 179.007 176.600 -0.028 0.000 1.050 178 K CA 1.121 57.419 56.287 0.020 0.000 0.935 178 K CB -0.401 32.128 32.500 0.049 0.000 0.715 178 K HN 0.405 nan 8.250 nan 0.000 0.439 179 A N 0.617 123.399 122.820 -0.063 0.000 1.877 179 A HA -0.135 4.181 4.320 -0.006 0.000 0.216 179 A C 1.972 179.350 177.584 -0.343 0.000 1.186 179 A CA 1.311 53.238 52.037 -0.183 0.000 0.620 179 A CB -0.739 18.132 19.000 -0.216 0.000 0.822 179 A HN 0.195 nan 8.150 nan 0.000 0.443 180 F N -0.208 119.556 119.950 -0.311 0.000 2.146 180 F HA -0.082 4.441 4.527 -0.007 0.000 0.298 180 F C 2.586 177.905 175.800 -0.801 0.000 1.096 180 F CA 1.601 59.220 58.000 -0.635 0.000 1.275 180 F CB -0.282 38.344 39.000 -0.623 0.000 1.008 180 F HN 0.086 nan 8.300 nan 0.000 0.480 181 R N 0.236 120.638 120.500 -0.163 0.000 2.091 181 R HA -0.221 4.116 4.340 -0.006 0.000 0.238 181 R C 2.226 178.524 176.300 -0.004 0.000 1.136 181 R CA 1.687 57.800 56.100 0.022 0.000 0.959 181 R CB -0.412 29.945 30.300 0.094 0.000 0.856 181 R HN 0.239 nan 8.270 nan 0.000 0.437 182 K N 0.664 121.023 120.400 -0.068 0.000 2.057 182 K HA -0.170 4.147 4.320 -0.006 0.000 0.207 182 K C 2.053 178.609 176.600 -0.074 0.000 1.049 182 K CA 1.100 57.357 56.287 -0.051 0.000 0.931 182 K CB -0.110 32.349 32.500 -0.068 0.000 0.714 182 K HN 0.014 nan 8.250 nan 0.000 0.440 183 L N 0.459 121.559 121.223 -0.204 0.000 2.056 183 L HA -0.099 4.238 4.340 -0.006 0.000 0.207 183 L C 1.813 178.683 176.870 -0.001 0.000 1.078 183 L CA 1.678 56.408 54.840 -0.183 0.000 0.749 183 L CB -0.522 41.315 42.059 -0.370 0.000 0.901 183 L HN 0.105 nan 8.230 nan 0.000 0.433 184 F N -0.907 119.086 119.950 0.072 0.000 2.234 184 F HA -0.081 4.441 4.527 -0.009 0.000 0.299 184 F C 2.935 178.834 175.800 0.164 0.000 1.087 184 F CA 1.093 59.164 58.000 0.119 0.000 1.340 184 F CB -1.570 37.475 39.000 0.076 0.000 1.031 184 F HN 0.182 nan 8.300 nan 0.000 0.500 185 S N 0.195 116.059 115.700 0.273 0.000 2.353 185 S HA -0.150 4.316 4.470 -0.006 0.000 0.222 185 S C 2.327 176.999 174.600 0.120 0.000 1.035 185 S CA 1.550 59.856 58.200 0.177 0.000 1.025 185 S CB -0.605 62.662 63.200 0.112 0.000 0.902 185 S HN 0.078 nan 8.310 nan 0.000 0.440 186 V N 2.608 122.572 119.914 0.082 0.000 2.231 186 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 186 V C 2.476 178.592 176.094 0.035 0.000 1.054 186 V CA 2.241 64.566 62.300 0.043 0.000 1.015 186 V CB -0.874 30.961 31.823 0.020 0.000 0.638 186 V HN 0.507 nan 8.190 nan 0.000 0.444 187 L N -0.502 120.763 121.223 0.070 0.000 2.042 187 L HA -0.259 4.078 4.340 -0.006 0.000 0.210 187 L C 2.577 179.434 176.870 -0.021 0.000 1.076 187 L CA 1.918 56.778 54.840 0.032 0.000 0.749 187 L CB -0.742 41.416 42.059 0.165 0.000 0.893 187 L HN 0.403 nan 8.230 nan 0.000 0.432 188 E N 0.134 120.377 120.200 0.072 0.000 2.118 188 E HA -0.225 4.122 4.350 -0.006 0.000 0.195 188 E C 2.214 178.731 176.600 -0.138 0.000 0.992 188 E CA 1.208 57.538 56.400 -0.117 0.000 0.804 188 E CB 0.077 29.819 29.700 0.070 0.000 0.741 188 E HN 0.410 nan 8.360 nan 0.000 0.458 189 K N 0.306 120.673 120.400 -0.055 0.000 2.062 189 K HA -0.062 4.255 4.320 -0.006 0.000 0.205 189 K C 2.049 178.604 176.600 -0.074 0.000 1.051 189 K CA 1.249 57.503 56.287 -0.055 0.000 0.941 189 K CB -0.024 32.465 32.500 -0.018 0.000 0.719 189 K HN 0.307 nan 8.250 nan 0.000 0.440 190 I N -1.773 118.752 120.570 -0.076 0.000 3.941 190 I HA 0.241 4.408 4.170 -0.006 0.000 0.335 190 I C -0.128 175.931 176.117 -0.097 0.000 1.402 190 I CA -0.236 61.024 61.300 -0.068 0.000 1.112 190 I CB 0.273 38.252 38.000 -0.035 0.000 1.043 190 I HN -0.107 nan 8.210 nan 0.000 0.395 191 L N 0.000 121.125 121.223 -0.164 0.000 2.949 191 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 191 L CA 0.000 54.722 54.840 -0.196 0.000 0.813 191 L CB 0.000 41.912 42.059 -0.245 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502