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 3e25_1_A DATA FIRST_RESID 24 DATA SEQUENCE TTWHRPGWTI GELEAAKAGR TISVVLPALN EEATIESVID SISPLVDGLV DATA SEQUENCE DELIVLDSGS TDDTEIRAIA SGARVVSREQ ALPEVPVRPG KGEALWRSLA DATA SEQUENCE ATSGDIVVFI DSDLINPHPL FVPWLVGPLL TGEGIQLVKS FYRXXXXXXX DATA SEQUENCE XXXXXXXXXX XRVTELVARP LLAALRPELG CVLQPLSGEY AASRELLTSL DATA SEQUENCE PFAPGYGVEI GLLIDTFDRL GLDAIAQVNL GVRXXXNRPL DELGAMSRQV DATA SEQUENCE IATLLSRCGI PDSGVGLTQF XXXXXXXXXY TRHTWPVSLV DRPPMKVMRP 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.722 174.700 0.037 0.000 1.109 24 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 24 T CB 0.000 68.741 68.868 -0.212 0.000 0.612 25 T N 1.695 116.191 114.554 -0.096 0.000 2.809 25 T HA 0.448 4.786 4.350 -0.020 0.000 0.284 25 T C -0.905 173.775 174.700 -0.033 0.000 0.992 25 T CA -0.534 61.578 62.100 0.021 0.000 0.957 25 T CB 0.848 69.650 68.868 -0.110 0.000 0.942 25 T HN 0.549 nan 8.240 nan 0.000 0.439 26 W N 3.829 125.156 121.300 0.046 0.000 2.318 26 W HA 0.160 4.807 4.660 -0.022 0.000 0.362 26 W C 0.485 176.974 176.519 -0.050 0.000 0.978 26 W CA -0.427 56.929 57.345 0.018 0.000 1.509 26 W CB 0.140 29.619 29.460 0.031 0.000 1.437 26 W HN 0.969 nan 8.180 nan 0.000 0.361 27 H N 1.364 120.513 119.070 0.131 0.000 2.521 27 H HA -0.001 4.543 4.556 -0.020 0.000 0.286 27 H C 0.396 175.681 175.328 -0.072 0.000 1.034 27 H CA 1.237 57.336 56.048 0.085 0.000 1.278 27 H CB 0.332 30.128 29.762 0.058 0.000 1.386 27 H HN 0.036 nan 8.280 nan 0.000 0.567 28 R N 0.898 121.413 120.500 0.025 0.000 2.521 28 R HA 0.275 4.603 4.340 -0.020 0.000 0.295 28 R C -2.820 173.359 176.300 -0.203 0.000 1.183 28 R CA -1.768 54.257 56.100 -0.125 0.000 0.957 28 R CB 1.628 31.878 30.300 -0.085 0.000 1.171 28 R HN 0.060 nan 8.270 nan 0.000 0.494 29 P HA 0.325 nan 4.420 nan 0.000 0.278 29 P C 0.156 177.214 177.300 -0.403 0.000 1.238 29 P CA -0.498 62.240 63.100 -0.604 0.000 0.794 29 P CB 1.341 32.413 31.700 -1.046 0.000 0.955 30 G N 1.140 109.650 108.800 -0.483 0.000 5.648 30 G HA2 0.124 4.072 3.960 -0.020 0.000 0.192 30 G HA3 0.124 4.072 3.960 -0.020 0.000 0.192 30 G C -0.868 173.945 174.900 -0.144 0.000 0.694 30 G CA -0.380 44.615 45.100 -0.175 0.000 0.654 30 G HN 0.297 nan 8.290 nan 0.000 0.324 31 W N 1.528 122.937 121.300 0.181 0.000 2.359 31 W HA 0.595 5.242 4.660 -0.021 0.000 0.344 31 W C 0.597 177.185 176.519 0.116 0.000 1.170 31 W CA -0.189 57.229 57.345 0.121 0.000 1.296 31 W CB 1.371 30.881 29.460 0.083 0.000 1.197 31 W HN 0.202 nan 8.180 nan 0.000 0.618 32 T N -1.665 113.066 114.554 0.295 0.000 2.895 32 T HA 0.356 4.695 4.350 -0.020 0.000 0.283 32 T C 1.098 175.876 174.700 0.130 0.000 1.014 32 T CA -0.735 61.471 62.100 0.177 0.000 1.037 32 T CB 1.335 70.274 68.868 0.120 0.000 1.006 32 T HN 0.336 nan 8.240 nan 0.000 0.468 33 I N 1.538 122.151 120.570 0.073 0.000 2.381 33 I HA -0.118 4.040 4.170 -0.020 0.000 0.255 33 I C 2.549 178.682 176.117 0.026 0.000 1.140 33 I CA 1.755 63.073 61.300 0.029 0.000 1.404 33 I CB -0.747 37.253 38.000 -0.000 0.000 1.075 33 I HN 0.904 nan 8.210 nan 0.000 0.433 34 G N 1.156 109.981 108.800 0.041 0.000 2.411 34 G HA2 -0.150 3.798 3.960 -0.020 0.000 0.213 34 G HA3 -0.150 3.798 3.960 -0.020 0.000 0.213 34 G C 1.519 176.443 174.900 0.040 0.000 1.166 34 G CA 0.623 45.742 45.100 0.033 0.000 0.802 34 G HN 0.608 nan 8.290 nan 0.000 0.533 35 E N 0.485 120.727 120.200 0.069 0.000 2.072 35 E HA 0.006 4.344 4.350 -0.020 0.000 0.190 35 E C 2.430 179.065 176.600 0.058 0.000 0.982 35 E CA 0.409 56.858 56.400 0.081 0.000 0.803 35 E CB -0.517 29.262 29.700 0.131 0.000 0.755 35 E HN 0.368 nan 8.360 nan 0.000 0.453 36 L N 1.203 122.458 121.223 0.053 0.000 2.012 36 L HA -0.222 4.106 4.340 -0.020 0.000 0.210 36 L C 2.909 179.754 176.870 -0.042 0.000 1.073 36 L CA 2.035 56.855 54.840 -0.033 0.000 0.748 36 L CB -0.533 41.490 42.059 -0.060 0.000 0.891 36 L HN 0.289 nan 8.230 nan 0.000 0.431 37 E N 0.173 120.360 120.200 -0.021 0.000 2.085 37 E HA -0.263 4.075 4.350 -0.020 0.000 0.194 37 E C 2.168 178.756 176.600 -0.020 0.000 0.994 37 E CA 1.316 57.701 56.400 -0.026 0.000 0.801 37 E CB -0.014 29.677 29.700 -0.016 0.000 0.743 37 E HN 0.451 nan 8.360 nan 0.000 0.453 38 A N 1.350 124.168 122.820 -0.005 0.000 1.859 38 A HA -0.181 4.127 4.320 -0.020 0.000 0.217 38 A C 2.453 180.034 177.584 -0.006 0.000 1.198 38 A CA 2.195 54.232 52.037 0.001 0.000 0.629 38 A CB -1.168 17.842 19.000 0.018 0.000 0.830 38 A HN 0.444 nan 8.150 nan 0.000 0.446 39 A N 0.179 122.993 122.820 -0.010 0.000 2.225 39 A HA -0.109 4.200 4.320 -0.020 0.000 0.215 39 A C 1.957 179.518 177.584 -0.038 0.000 1.164 39 A CA 1.737 53.763 52.037 -0.019 0.000 0.710 39 A CB -0.597 18.388 19.000 -0.026 0.000 0.780 39 A HN 0.764 nan 8.150 nan 0.000 0.473 40 K N -0.668 119.705 120.400 -0.044 0.000 2.296 40 K HA 0.316 4.624 4.320 -0.020 0.000 0.200 40 K C 0.780 177.357 176.600 -0.037 0.000 1.048 40 K CA 0.894 57.150 56.287 -0.052 0.000 0.966 40 K CB -0.585 31.878 32.500 -0.062 0.000 0.754 40 K HN 0.903 nan 8.250 nan 0.000 0.466 41 A N 0.881 123.685 122.820 -0.026 0.000 2.560 41 A HA -0.125 4.183 4.320 -0.020 0.000 0.299 41 A C 1.142 178.715 177.584 -0.020 0.000 1.484 41 A CA 1.261 53.288 52.037 -0.018 0.000 0.749 41 A CB -2.251 16.741 19.000 -0.014 0.000 1.072 41 A HN 1.191 nan 8.150 nan 0.000 0.426 42 G N -1.766 107.021 108.800 -0.022 0.000 2.336 42 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.233 42 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.233 42 G C 0.316 175.200 174.900 -0.027 0.000 1.053 42 G CA 0.789 45.876 45.100 -0.022 0.000 0.625 42 G HN 1.447 nan 8.290 nan 0.000 0.511 43 R N 2.055 122.536 120.500 -0.032 0.000 2.623 43 R HA 0.480 4.808 4.340 -0.020 0.000 0.271 43 R C 1.016 177.289 176.300 -0.045 0.000 1.043 43 R CA 0.890 56.967 56.100 -0.038 0.000 1.083 43 R CB 0.317 30.591 30.300 -0.043 0.000 0.974 43 R HN 0.498 nan 8.270 nan 0.000 0.436 44 T N -0.378 114.148 114.554 -0.047 0.000 2.927 44 T HA 0.624 4.962 4.350 -0.020 0.000 0.281 44 T C 0.327 174.988 174.700 -0.065 0.000 0.998 44 T CA -0.873 61.195 62.100 -0.052 0.000 1.019 44 T CB 1.003 69.842 68.868 -0.048 0.000 1.061 44 T HN 0.356 nan 8.240 nan 0.000 0.518 45 I N 1.636 122.163 120.570 -0.071 0.000 2.439 45 I HA 0.322 4.480 4.170 -0.020 0.000 0.285 45 I C -0.066 175.997 176.117 -0.091 0.000 1.021 45 I CA -0.747 60.500 61.300 -0.088 0.000 1.091 45 I CB 2.028 39.974 38.000 -0.090 0.000 1.242 45 I HN 0.627 nan 8.210 nan 0.000 0.439 46 S N 4.513 120.147 115.700 -0.111 0.000 2.617 46 S HA 0.653 5.111 4.470 -0.020 0.000 0.283 46 S C -0.338 174.176 174.600 -0.144 0.000 1.189 46 S CA -0.549 57.582 58.200 -0.114 0.000 1.036 46 S CB 2.227 65.357 63.200 -0.117 0.000 1.014 46 S HN 0.314 nan 8.310 nan 0.000 0.522 47 V N 2.859 122.705 119.914 -0.113 0.000 2.531 47 V HA 0.467 4.575 4.120 -0.020 0.000 0.301 47 V C -0.756 175.297 176.094 -0.068 0.000 1.034 47 V CA -0.615 61.620 62.300 -0.109 0.000 0.865 47 V CB 1.858 33.642 31.823 -0.066 0.000 0.995 47 V HN 0.648 nan 8.190 nan 0.000 0.424 48 V N 6.383 126.263 119.914 -0.057 0.000 2.417 48 V HA 0.489 4.597 4.120 -0.020 0.000 0.291 48 V C -0.288 175.884 176.094 0.130 0.000 1.024 48 V CA -0.505 61.836 62.300 0.067 0.000 0.861 48 V CB 1.734 33.675 31.823 0.196 0.000 0.985 48 V HN 0.644 nan 8.190 nan 0.000 0.436 49 L N 7.780 129.062 121.223 0.099 0.000 2.283 49 L HA 0.451 4.780 4.340 -0.020 0.000 0.281 49 L C -2.337 174.594 176.870 0.101 0.000 1.033 49 L CA -1.628 53.273 54.840 0.101 0.000 0.848 49 L CB 1.732 43.832 42.059 0.068 0.000 1.226 49 L HN 0.392 nan 8.230 nan 0.000 0.429 50 P HA 0.284 nan 4.420 nan 0.000 0.275 50 P C -0.935 176.413 177.300 0.080 0.000 1.227 50 P CA -0.240 62.915 63.100 0.092 0.000 0.781 50 P CB 1.940 33.691 31.700 0.085 0.000 0.906 51 A N 3.536 126.396 122.820 0.066 0.000 2.408 51 A HA 0.554 4.862 4.320 -0.020 0.000 0.295 51 A C -1.598 176.019 177.584 0.055 0.000 1.040 51 A CA -0.580 51.493 52.037 0.061 0.000 0.707 51 A CB 1.137 20.168 19.000 0.051 0.000 1.235 51 A HN 0.475 nan 8.150 nan 0.000 0.418 52 L N 2.960 124.219 121.223 0.061 0.000 2.345 52 L HA 0.545 4.873 4.340 -0.020 0.000 0.274 52 L C -0.326 176.577 176.870 0.054 0.000 0.999 52 L CA 0.028 54.900 54.840 0.054 0.000 0.849 52 L CB 0.209 42.303 42.059 0.059 0.000 1.220 52 L HN 0.704 nan 8.230 nan 0.000 0.422 53 N N 3.861 122.587 118.700 0.044 0.000 2.681 53 N HA -0.167 4.561 4.740 -0.020 0.000 0.259 53 N C -0.479 175.055 175.510 0.041 0.000 1.066 53 N CA 0.905 53.978 53.050 0.040 0.000 0.717 53 N CB -0.492 38.020 38.487 0.042 0.000 0.885 53 N HN 0.722 nan 8.380 nan 0.000 0.547 54 E N -0.197 120.026 120.200 0.038 0.000 2.989 54 E HA 0.011 4.349 4.350 -0.020 0.000 0.207 54 E C 1.241 177.858 176.600 0.028 0.000 0.989 54 E CA -0.090 56.332 56.400 0.037 0.000 1.186 54 E CB 0.123 29.849 29.700 0.045 0.000 1.141 54 E HN 0.710 nan 8.360 nan 0.000 0.454 55 E N 0.634 120.848 120.200 0.024 0.000 2.219 55 E HA -0.189 4.149 4.350 -0.020 0.000 0.198 55 E C 1.680 178.289 176.600 0.014 0.000 0.998 55 E CA 1.414 57.825 56.400 0.018 0.000 0.818 55 E CB -0.078 29.631 29.700 0.015 0.000 0.741 55 E HN 0.140 nan 8.360 nan 0.000 0.477 56 A N 0.986 123.816 122.820 0.016 0.000 2.067 56 A HA -0.045 4.263 4.320 -0.020 0.000 0.217 56 A C 2.197 179.788 177.584 0.011 0.000 1.156 56 A CA 1.484 53.529 52.037 0.013 0.000 0.683 56 A CB -0.308 18.700 19.000 0.014 0.000 0.808 56 A HN 0.470 nan 8.150 nan 0.000 0.455 57 T N -4.468 110.095 114.554 0.015 0.000 2.986 57 T HA 0.147 4.485 4.350 -0.020 0.000 0.264 57 T C 1.468 176.176 174.700 0.014 0.000 0.964 57 T CA 0.467 62.576 62.100 0.014 0.000 0.895 57 T CB -0.268 68.613 68.868 0.022 0.000 1.163 57 T HN 0.048 nan 8.240 nan 0.000 0.517 58 I N 2.921 123.501 120.570 0.017 0.000 2.163 58 I HA -0.112 4.046 4.170 -0.020 0.000 0.243 58 I C 2.175 178.296 176.117 0.007 0.000 1.085 58 I CA 1.481 62.792 61.300 0.017 0.000 1.347 58 I CB -0.463 37.549 38.000 0.019 0.000 1.044 58 I HN 0.312 nan 8.210 nan 0.000 0.408 59 E N -0.138 120.062 120.200 0.001 0.000 2.038 59 E HA -0.250 4.088 4.350 -0.020 0.000 0.195 59 E C 2.281 178.871 176.600 -0.017 0.000 1.000 59 E CA 1.964 58.359 56.400 -0.008 0.000 0.803 59 E CB -0.364 29.331 29.700 -0.009 0.000 0.750 59 E HN 0.671 nan 8.360 nan 0.000 0.448 60 S N 0.399 116.087 115.700 -0.020 0.000 2.402 60 S HA -0.101 4.357 4.470 -0.020 0.000 0.229 60 S C 2.176 176.751 174.600 -0.041 0.000 1.021 60 S CA 0.899 59.078 58.200 -0.035 0.000 0.974 60 S CB -0.336 62.843 63.200 -0.036 0.000 0.800 60 S HN 0.046 nan 8.310 nan 0.000 0.484 61 V N 2.222 122.124 119.914 -0.020 0.000 2.270 61 V HA -0.109 3.999 4.120 -0.020 0.000 0.245 61 V C 2.512 178.594 176.094 -0.020 0.000 1.043 61 V CA 1.967 64.259 62.300 -0.013 0.000 1.014 61 V CB -0.712 31.125 31.823 0.023 0.000 0.645 61 V HN 0.501 nan 8.190 nan 0.000 0.447 62 I N 0.196 120.759 120.570 -0.012 0.000 2.127 62 I HA -0.275 3.883 4.170 -0.020 0.000 0.241 62 I C 2.328 178.424 176.117 -0.034 0.000 1.075 62 I CA 1.818 63.108 61.300 -0.017 0.000 1.334 62 I CB -0.638 37.355 38.000 -0.012 0.000 1.040 62 I HN 0.321 nan 8.210 nan 0.000 0.405 63 D N 0.716 121.092 120.400 -0.040 0.000 2.158 63 D HA -0.166 4.462 4.640 -0.020 0.000 0.197 63 D C 2.326 178.582 176.300 -0.072 0.000 0.995 63 D CA 1.871 55.840 54.000 -0.051 0.000 0.846 63 D CB -0.280 40.490 40.800 -0.050 0.000 0.941 63 D HN 0.396 nan 8.370 nan 0.000 0.456 64 S N -0.621 115.025 115.700 -0.089 0.000 2.507 64 S HA -0.034 4.424 4.470 -0.020 0.000 0.235 64 S C 1.868 176.399 174.600 -0.114 0.000 0.988 64 S CA 0.477 58.599 58.200 -0.130 0.000 0.944 64 S CB -0.166 62.928 63.200 -0.176 0.000 0.762 64 S HN 0.306 nan 8.310 nan 0.000 0.526 65 I N -0.431 120.093 120.570 -0.077 0.000 4.338 65 I HA 0.081 4.239 4.170 -0.020 0.000 0.315 65 I C 2.325 178.409 176.117 -0.054 0.000 1.262 65 I CA 0.121 61.384 61.300 -0.062 0.000 1.298 65 I CB -0.362 37.615 38.000 -0.038 0.000 1.257 65 I HN 0.163 nan 8.210 nan 0.000 0.444 66 S N 1.979 117.651 115.700 -0.048 0.000 2.426 66 S HA -0.220 4.238 4.470 -0.020 0.000 0.259 66 S C -0.464 174.110 174.600 -0.044 0.000 1.096 66 S CA 2.553 60.728 58.200 -0.042 0.000 1.219 66 S CB -1.256 61.920 63.200 -0.040 0.000 1.124 66 S HN 0.242 nan 8.310 nan 0.000 0.436 67 P HA -0.095 nan 4.420 nan 0.000 0.217 67 P C 1.285 178.557 177.300 -0.045 0.000 1.151 67 P CA 1.021 64.093 63.100 -0.048 0.000 0.849 67 P CB -0.154 31.512 31.700 -0.056 0.000 0.787 68 L N -1.791 119.402 121.223 -0.050 0.000 2.353 68 L HA -0.065 4.263 4.340 -0.020 0.000 0.220 68 L C 0.695 177.540 176.870 -0.042 0.000 1.133 68 L CA 0.299 55.110 54.840 -0.048 0.000 0.798 68 L CB -0.720 41.306 42.059 -0.054 0.000 0.922 68 L HN -0.159 nan 8.230 nan 0.000 0.445 69 V N 1.398 121.288 119.914 -0.040 0.000 2.585 69 V HA -0.024 4.085 4.120 -0.020 0.000 0.296 69 V C 0.575 176.649 176.094 -0.033 0.000 1.035 69 V CA 0.470 62.748 62.300 -0.037 0.000 1.084 69 V CB 0.918 32.720 31.823 -0.034 0.000 0.953 69 V HN 0.462 nan 8.190 nan 0.000 0.483 70 D N 2.453 122.833 120.400 -0.033 0.000 2.839 70 D HA -0.140 4.488 4.640 -0.020 0.000 0.194 70 D C 0.853 177.136 176.300 -0.028 0.000 0.988 70 D CA 1.463 55.446 54.000 -0.029 0.000 1.009 70 D CB -1.202 39.583 40.800 -0.025 0.000 1.067 70 D HN 0.751 nan 8.370 nan 0.000 0.444 71 G N 0.245 109.026 108.800 -0.031 0.000 3.198 71 G HA2 0.341 4.289 3.960 -0.020 0.000 0.203 71 G HA3 0.341 4.289 3.960 -0.020 0.000 0.203 71 G C 1.158 176.038 174.900 -0.034 0.000 1.950 71 G CA 0.317 45.400 45.100 -0.029 0.000 0.798 71 G HN 0.164 nan 8.290 nan 0.000 0.720 72 L N 0.450 121.650 121.223 -0.038 0.000 2.017 72 L HA 0.195 4.523 4.340 -0.020 0.000 0.208 72 L C 0.948 177.785 176.870 -0.055 0.000 1.073 72 L CA 1.160 55.972 54.840 -0.047 0.000 0.745 72 L CB -0.365 41.664 42.059 -0.050 0.000 0.894 72 L HN 0.044 nan 8.230 nan 0.000 0.432 73 V N 1.032 120.914 119.914 -0.053 0.000 2.465 73 V HA 0.118 4.226 4.120 -0.020 0.000 0.279 73 V C 0.464 176.528 176.094 -0.050 0.000 1.045 73 V CA -0.010 62.256 62.300 -0.056 0.000 0.938 73 V CB 1.243 33.033 31.823 -0.055 0.000 0.986 73 V HN 0.323 nan 8.190 nan 0.000 0.467 74 D N 2.401 122.769 120.400 -0.052 0.000 2.338 74 D HA 0.115 4.743 4.640 -0.020 0.000 0.208 74 D C 0.584 176.858 176.300 -0.044 0.000 0.997 74 D CA 0.411 54.383 54.000 -0.045 0.000 0.880 74 D CB 0.700 41.473 40.800 -0.045 0.000 0.980 74 D HN 0.661 nan 8.370 nan 0.000 0.509 75 E N 0.445 120.616 120.200 -0.050 0.000 2.335 75 E HA 0.441 4.779 4.350 -0.020 0.000 0.280 75 E C -1.993 174.577 176.600 -0.049 0.000 0.918 75 E CA -0.773 55.599 56.400 -0.047 0.000 0.765 75 E CB 1.696 31.366 29.700 -0.050 0.000 1.218 75 E HN 0.009 nan 8.360 nan 0.000 0.425 76 L N 6.427 127.626 121.223 -0.039 0.000 2.436 76 L HA 0.704 5.032 4.340 -0.020 0.000 0.268 76 L C -1.487 175.369 176.870 -0.022 0.000 0.974 76 L CA -0.515 54.305 54.840 -0.033 0.000 0.826 76 L CB 1.320 43.361 42.059 -0.030 0.000 1.291 76 L HN 0.684 nan 8.230 nan 0.000 0.406 77 I N 2.250 122.811 120.570 -0.015 0.000 3.042 77 I HA 0.704 4.862 4.170 -0.020 0.000 0.310 77 I C -1.555 174.571 176.117 0.014 0.000 1.117 77 I CA -1.030 60.267 61.300 -0.004 0.000 1.003 77 I CB 2.424 40.420 38.000 -0.007 0.000 1.228 77 I HN 0.339 nan 8.210 nan 0.000 0.443 78 V N 4.463 124.387 119.914 0.017 0.000 2.370 78 V HA 0.366 4.474 4.120 -0.020 0.000 0.283 78 V C -0.243 175.870 176.094 0.032 0.000 1.023 78 V CA -0.492 61.825 62.300 0.029 0.000 0.857 78 V CB 1.512 33.348 31.823 0.023 0.000 0.985 78 V HN 0.558 nan 8.190 nan 0.000 0.443 79 L N 4.853 126.105 121.223 0.048 0.000 2.282 79 L HA 0.418 4.746 4.340 -0.020 0.000 0.287 79 L C 0.033 176.928 176.870 0.042 0.000 1.075 79 L CA -0.244 54.622 54.840 0.044 0.000 0.839 79 L CB 0.737 42.832 42.059 0.060 0.000 1.219 79 L HN 0.628 nan 8.230 nan 0.000 0.434 80 D N 2.237 122.655 120.400 0.031 0.000 2.338 80 D HA 0.057 4.685 4.640 -0.020 0.000 0.255 80 D C 0.029 176.347 176.300 0.030 0.000 1.237 80 D CA 0.042 54.059 54.000 0.030 0.000 0.883 80 D CB 0.949 41.763 40.800 0.022 0.000 1.087 80 D HN 0.406 nan 8.370 nan 0.000 0.485 81 S N 2.765 118.486 115.700 0.034 0.000 3.149 81 S HA 0.436 4.894 4.470 -0.020 0.000 0.228 81 S C 1.152 175.769 174.600 0.027 0.000 1.393 81 S CA -0.247 57.972 58.200 0.032 0.000 1.224 81 S CB 0.052 63.271 63.200 0.033 0.000 1.112 81 S HN 0.763 nan 8.310 nan 0.000 0.502 82 G N 1.115 109.929 108.800 0.024 0.000 2.203 82 G HA2 -0.235 3.713 3.960 -0.020 0.000 0.231 82 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.231 82 G C 0.002 174.915 174.900 0.022 0.000 1.058 82 G CA -0.356 44.756 45.100 0.021 0.000 0.781 82 G HN 0.514 nan 8.290 nan 0.000 0.496 83 S N -0.118 115.596 115.700 0.024 0.000 2.560 83 S HA 0.427 4.885 4.470 -0.020 0.000 0.284 83 S C 1.572 176.183 174.600 0.019 0.000 1.327 83 S CA 0.679 58.893 58.200 0.024 0.000 1.055 83 S CB 1.195 64.410 63.200 0.025 0.000 0.868 83 S HN 1.164 nan 8.310 nan 0.000 0.506 84 T N -1.867 112.699 114.554 0.019 0.000 3.044 84 T HA 0.140 4.478 4.350 -0.020 0.000 0.260 84 T C 0.280 174.989 174.700 0.014 0.000 1.019 84 T CA -0.325 61.784 62.100 0.015 0.000 0.921 84 T CB -0.123 68.753 68.868 0.014 0.000 1.053 84 T HN 0.634 nan 8.240 nan 0.000 0.533 85 D N 1.187 121.597 120.400 0.017 0.000 2.440 85 D HA 0.194 4.822 4.640 -0.020 0.000 0.282 85 D C -0.052 176.256 176.300 0.013 0.000 1.189 85 D CA -0.525 53.484 54.000 0.015 0.000 1.105 85 D CB -0.157 40.654 40.800 0.018 0.000 1.173 85 D HN -0.119 nan 8.370 nan 0.000 0.577 86 D N -1.327 119.081 120.400 0.012 0.000 2.491 86 D HA 0.159 4.787 4.640 -0.020 0.000 0.228 86 D C 0.794 177.100 176.300 0.011 0.000 1.183 86 D CA 0.028 54.034 54.000 0.010 0.000 0.827 86 D CB 0.266 41.071 40.800 0.008 0.000 0.989 86 D HN 0.264 nan 8.370 nan 0.000 0.494 87 T N 0.044 114.607 114.554 0.014 0.000 2.737 87 T HA -0.155 4.183 4.350 -0.020 0.000 0.265 87 T C 1.813 176.521 174.700 0.013 0.000 1.038 87 T CA 1.023 63.132 62.100 0.016 0.000 1.144 87 T CB 0.186 69.067 68.868 0.022 0.000 0.866 87 T HN 0.324 nan 8.240 nan 0.000 0.434 88 E N 0.307 120.514 120.200 0.012 0.000 2.058 88 E HA -0.166 4.172 4.350 -0.020 0.000 0.194 88 E C 2.165 178.769 176.600 0.006 0.000 0.997 88 E CA 1.160 57.566 56.400 0.009 0.000 0.801 88 E CB -0.204 29.501 29.700 0.009 0.000 0.746 88 E HN 0.312 nan 8.360 nan 0.000 0.450 89 I N 1.266 121.839 120.570 0.005 0.000 2.252 89 I HA -0.207 3.951 4.170 -0.020 0.000 0.245 89 I C 2.223 178.341 176.117 0.002 0.000 1.102 89 I CA 1.307 62.608 61.300 0.003 0.000 1.385 89 I CB -0.216 37.785 38.000 0.002 0.000 1.064 89 I HN 0.054 nan 8.210 nan 0.000 0.414 90 R N 0.332 120.834 120.500 0.003 0.000 2.105 90 R HA -0.145 4.183 4.340 -0.020 0.000 0.239 90 R C 2.196 178.496 176.300 0.000 0.000 1.135 90 R CA 1.506 57.607 56.100 0.002 0.000 0.967 90 R CB -0.730 29.572 30.300 0.004 0.000 0.861 90 R HN 0.467 nan 8.270 nan 0.000 0.442 91 A N 1.247 124.068 122.820 0.003 0.000 1.898 91 A HA -0.036 4.272 4.320 -0.020 0.000 0.214 91 A C 2.161 179.744 177.584 -0.002 0.000 1.183 91 A CA 0.713 52.752 52.037 0.002 0.000 0.622 91 A CB -0.317 18.688 19.000 0.007 0.000 0.824 91 A HN 0.131 nan 8.150 nan 0.000 0.444 92 I N -0.001 120.568 120.570 -0.001 0.000 2.264 92 I HA -0.302 3.856 4.170 -0.020 0.000 0.248 92 I C 2.810 178.924 176.117 -0.006 0.000 1.111 92 I CA 1.118 62.415 61.300 -0.004 0.000 1.382 92 I CB -0.247 37.751 38.000 -0.003 0.000 1.060 92 I HN 0.377 nan 8.210 nan 0.000 0.418 93 A N -0.562 122.255 122.820 -0.005 0.000 2.066 93 A HA -0.086 4.222 4.320 -0.020 0.000 0.218 93 A C 2.182 179.760 177.584 -0.009 0.000 1.157 93 A CA 1.312 53.345 52.037 -0.007 0.000 0.670 93 A CB -0.299 18.697 19.000 -0.006 0.000 0.804 93 A HN 0.352 nan 8.150 nan 0.000 0.453 94 S N -1.003 114.691 115.700 -0.010 0.000 2.597 94 S HA 0.383 4.841 4.470 -0.020 0.000 0.224 94 S C 1.159 175.750 174.600 -0.015 0.000 0.955 94 S CA 0.483 58.675 58.200 -0.013 0.000 0.933 94 S CB -0.073 63.119 63.200 -0.013 0.000 0.788 94 S HN 1.494 nan 8.310 nan 0.000 0.488 95 G N 1.609 110.401 108.800 -0.013 0.000 2.246 95 G HA2 -0.156 3.792 3.960 -0.020 0.000 0.273 95 G HA3 -0.156 3.792 3.960 -0.020 0.000 0.273 95 G C 0.010 174.902 174.900 -0.014 0.000 1.055 95 G CA 0.096 45.188 45.100 -0.014 0.000 0.851 95 G HN 0.814 nan 8.290 nan 0.000 0.500 96 A N -0.408 122.405 122.820 -0.011 0.000 2.324 96 A HA 0.843 5.151 4.320 -0.020 0.000 0.330 96 A C 0.570 178.149 177.584 -0.008 0.000 1.165 96 A CA -0.274 51.757 52.037 -0.010 0.000 0.813 96 A CB 0.740 19.736 19.000 -0.005 0.000 1.197 96 A HN 0.748 nan 8.150 nan 0.000 0.484 97 R N 1.746 122.240 120.500 -0.010 0.000 2.401 97 R HA 0.391 4.719 4.340 -0.020 0.000 0.299 97 R C -1.242 175.055 176.300 -0.005 0.000 1.064 97 R CA 0.043 56.137 56.100 -0.009 0.000 1.000 97 R CB 0.268 30.560 30.300 -0.014 0.000 0.973 97 R HN 0.436 nan 8.270 nan 0.000 0.438 98 V N 6.205 126.117 119.914 -0.003 0.000 2.370 98 V HA 0.269 4.377 4.120 -0.020 0.000 0.283 98 V C -0.385 175.709 176.094 -0.000 0.000 1.023 98 V CA -0.653 61.648 62.300 0.002 0.000 0.857 98 V CB 1.720 33.545 31.823 0.004 0.000 0.985 98 V HN 0.517 nan 8.190 nan 0.000 0.443 99 V N 4.730 124.645 119.914 0.002 0.000 2.398 99 V HA 0.480 4.588 4.120 -0.020 0.000 0.286 99 V C 0.443 176.539 176.094 0.004 0.000 1.026 99 V CA -0.489 61.810 62.300 -0.002 0.000 0.868 99 V CB 2.015 33.833 31.823 -0.008 0.000 0.982 99 V HN 0.980 nan 8.190 nan 0.000 0.443 100 S N 4.699 120.400 115.700 0.002 0.000 2.617 100 S HA 0.382 4.840 4.470 -0.020 0.000 0.269 100 S C 1.008 175.612 174.600 0.007 0.000 1.292 100 S CA -0.621 57.583 58.200 0.007 0.000 1.010 100 S CB 1.138 64.342 63.200 0.006 0.000 0.944 100 S HN 0.636 nan 8.310 nan 0.000 0.536 101 R N 0.893 121.402 120.500 0.015 0.000 2.091 101 R HA -0.137 4.191 4.340 -0.020 0.000 0.238 101 R C 2.033 178.340 176.300 0.013 0.000 1.136 101 R CA 2.012 58.124 56.100 0.020 0.000 0.959 101 R CB -0.523 29.798 30.300 0.035 0.000 0.856 101 R HN 0.727 nan 8.270 nan 0.000 0.437 102 E N 0.815 121.022 120.200 0.012 0.000 2.058 102 E HA -0.211 4.127 4.350 -0.020 0.000 0.194 102 E C 1.999 178.596 176.600 -0.005 0.000 0.997 102 E CA 1.294 57.699 56.400 0.007 0.000 0.801 102 E CB -0.120 29.585 29.700 0.008 0.000 0.746 102 E HN 0.352 nan 8.360 nan 0.000 0.450 103 Q N -0.289 119.506 119.800 -0.008 0.000 2.226 103 Q HA -0.098 4.230 4.340 -0.020 0.000 0.204 103 Q C 2.092 178.073 176.000 -0.032 0.000 0.975 103 Q CA 1.216 57.008 55.803 -0.017 0.000 0.866 103 Q CB -0.155 28.575 28.738 -0.014 0.000 0.915 103 Q HN 0.328 nan 8.270 nan 0.000 0.440 104 A N -0.085 122.712 122.820 -0.038 0.000 1.968 104 A HA -0.015 4.294 4.320 -0.020 0.000 0.217 104 A C 0.872 178.398 177.584 -0.097 0.000 1.169 104 A CA 0.805 52.802 52.037 -0.068 0.000 0.638 104 A CB 0.354 19.313 19.000 -0.069 0.000 0.812 104 A HN 0.282 nan 8.150 nan 0.000 0.446 105 L N -1.035 120.146 121.223 -0.071 0.000 2.491 105 L HA 0.353 4.681 4.340 -0.020 0.000 0.260 105 L C -2.462 174.393 176.870 -0.024 0.000 1.200 105 L CA -1.004 53.791 54.840 -0.074 0.000 0.882 105 L CB 1.754 43.740 42.059 -0.122 0.000 1.058 105 L HN -0.080 nan 8.230 nan 0.000 0.487 106 P HA -0.135 nan 4.420 nan 0.000 0.217 106 P C 1.099 178.402 177.300 0.006 0.000 1.150 106 P CA 1.118 64.214 63.100 -0.006 0.000 0.832 106 P CB 0.199 31.893 31.700 -0.010 0.000 0.787 107 E N -0.015 120.188 120.200 0.004 0.000 2.409 107 E HA -0.042 4.296 4.350 -0.020 0.000 0.198 107 E C 0.087 176.706 176.600 0.033 0.000 1.024 107 E CA 0.758 57.167 56.400 0.015 0.000 0.861 107 E CB -0.584 29.122 29.700 0.010 0.000 0.788 107 E HN 0.089 nan 8.360 nan 0.000 0.521 108 V N 3.032 122.974 119.914 0.047 0.000 2.409 108 V HA 0.289 4.398 4.120 -0.020 0.000 0.291 108 V C -2.283 173.853 176.094 0.070 0.000 1.020 108 V CA -2.055 60.291 62.300 0.077 0.000 0.848 108 V CB 1.418 33.328 31.823 0.145 0.000 0.990 108 V HN -0.025 nan 8.190 nan 0.000 0.430 109 P HA 0.082 nan 4.420 nan 0.000 0.269 109 P C -0.445 176.887 177.300 0.054 0.000 1.211 109 P CA 0.011 63.136 63.100 0.042 0.000 0.781 109 P CB 0.451 32.169 31.700 0.030 0.000 0.877 110 V N 3.060 123.000 119.914 0.043 0.000 2.509 110 V HA 0.309 4.418 4.120 -0.020 0.000 0.284 110 V C 0.784 176.899 176.094 0.035 0.000 1.047 110 V CA -0.227 62.102 62.300 0.049 0.000 0.952 110 V CB 0.875 32.721 31.823 0.039 0.000 0.988 110 V HN 0.444 nan 8.190 nan 0.000 0.469 111 R N 4.065 124.588 120.500 0.038 0.000 2.604 111 R HA 0.516 4.844 4.340 -0.020 0.000 0.287 111 R C -2.588 173.719 176.300 0.011 0.000 0.970 111 R CA -1.769 54.340 56.100 0.015 0.000 0.946 111 R CB 1.696 31.995 30.300 -0.002 0.000 1.127 111 R HN 0.461 nan 8.270 nan 0.000 0.473 112 P HA 0.223 nan 4.420 nan 0.000 0.272 112 P C -0.460 176.819 177.300 -0.034 0.000 1.230 112 P CA 0.057 63.151 63.100 -0.011 0.000 0.788 112 P CB 0.801 32.495 31.700 -0.010 0.000 0.949 113 G N 0.370 109.134 108.800 -0.060 0.000 2.587 113 G HA2 -0.138 3.810 3.960 -0.020 0.000 0.686 113 G HA3 -0.138 3.810 3.960 -0.020 0.000 0.686 113 G C 0.396 175.236 174.900 -0.099 0.000 1.236 113 G CA -0.140 44.879 45.100 -0.135 0.000 0.820 113 G HN 0.578 nan 8.290 nan 0.000 0.645 114 K N 0.007 120.310 120.400 -0.163 0.000 2.057 114 K HA -0.042 4.266 4.320 -0.020 0.000 0.207 114 K C 2.701 179.322 176.600 0.033 0.000 1.049 114 K CA 2.393 58.655 56.287 -0.042 0.000 0.931 114 K CB -0.726 31.776 32.500 0.003 0.000 0.714 114 K HN 0.920 nan 8.250 nan 0.000 0.440 115 G N 1.079 109.904 108.800 0.041 0.000 2.469 115 G HA2 -0.354 3.594 3.960 -0.020 0.000 0.219 115 G HA3 -0.354 3.594 3.960 -0.020 0.000 0.219 115 G C 1.337 176.347 174.900 0.184 0.000 1.150 115 G CA 1.340 46.524 45.100 0.141 0.000 0.763 115 G HN 0.490 nan 8.290 nan 0.000 0.561 116 E N 0.913 121.175 120.200 0.103 0.000 2.097 116 E HA -0.070 4.268 4.350 -0.020 0.000 0.196 116 E C 2.642 179.350 176.600 0.181 0.000 1.000 116 E CA 1.785 58.267 56.400 0.137 0.000 0.804 116 E CB -0.542 29.203 29.700 0.075 0.000 0.740 116 E HN 0.337 nan 8.360 nan 0.000 0.454 117 A N -0.093 122.795 122.820 0.113 0.000 1.897 117 A HA -0.064 4.244 4.320 -0.020 0.000 0.215 117 A C 2.070 179.706 177.584 0.087 0.000 1.181 117 A CA 1.157 53.247 52.037 0.087 0.000 0.620 117 A CB -0.588 18.449 19.000 0.061 0.000 0.821 117 A HN 0.321 nan 8.150 nan 0.000 0.443 118 L N -1.897 119.379 121.223 0.090 0.000 2.042 118 L HA -0.155 4.173 4.340 -0.020 0.000 0.210 118 L C 2.150 179.039 176.870 0.031 0.000 1.076 118 L CA 1.448 56.321 54.840 0.055 0.000 0.749 118 L CB -1.342 40.726 42.059 0.015 0.000 0.893 118 L HN 0.743 nan 8.230 nan 0.000 0.432 119 W N 1.036 122.184 121.300 -0.253 0.000 2.352 119 W HA -0.220 4.427 4.660 -0.020 0.000 0.322 119 W C 2.813 179.156 176.519 -0.292 0.000 1.208 119 W CA 1.796 58.785 57.345 -0.594 0.000 1.286 119 W CB -0.418 28.800 29.460 -0.403 0.000 1.167 119 W HN 0.020 nan 8.180 nan 0.000 0.469 120 R N 0.373 120.819 120.500 -0.090 0.000 2.170 120 R HA -0.205 4.123 4.340 -0.020 0.000 0.242 120 R C 2.451 178.622 176.300 -0.216 0.000 1.145 120 R CA 1.875 57.829 56.100 -0.243 0.000 0.984 120 R CB -1.022 29.248 30.300 -0.049 0.000 0.869 120 R HN 0.367 nan 8.270 nan 0.000 0.455 121 S N 1.030 116.673 115.700 -0.096 0.000 2.423 121 S HA -0.076 4.382 4.470 -0.020 0.000 0.231 121 S C 2.001 176.558 174.600 -0.072 0.000 1.014 121 S CA 0.763 58.950 58.200 -0.022 0.000 0.965 121 S CB -0.313 62.965 63.200 0.131 0.000 0.785 121 S HN 0.269 nan 8.310 nan 0.000 0.495 122 L N 1.042 122.172 121.223 -0.155 0.000 2.127 122 L HA -0.057 4.272 4.340 -0.020 0.000 0.211 122 L C 3.135 179.880 176.870 -0.207 0.000 1.089 122 L CA 1.297 56.030 54.840 -0.179 0.000 0.757 122 L CB -0.817 41.078 42.059 -0.274 0.000 0.899 122 L HN 0.514 nan 8.230 nan 0.000 0.434 123 A N -0.321 122.331 122.820 -0.279 0.000 2.067 123 A HA 0.111 4.419 4.320 -0.020 0.000 0.217 123 A C 2.311 179.807 177.584 -0.146 0.000 1.156 123 A CA 1.210 53.107 52.037 -0.233 0.000 0.683 123 A CB -0.337 18.487 19.000 -0.294 0.000 0.808 123 A HN 0.365 nan 8.150 nan 0.000 0.455 124 A N -0.486 122.261 122.820 -0.122 0.000 2.238 124 A HA 0.371 4.679 4.320 -0.020 0.000 0.210 124 A C 1.268 178.812 177.584 -0.067 0.000 1.179 124 A CA 1.095 53.084 52.037 -0.081 0.000 0.827 124 A CB -0.471 18.492 19.000 -0.061 0.000 0.856 124 A HN 0.551 nan 8.150 nan 0.000 0.488 125 T N -3.609 110.900 114.554 -0.075 0.000 2.927 125 T HA 0.578 4.916 4.350 -0.020 0.000 0.286 125 T C 0.339 174.997 174.700 -0.070 0.000 1.040 125 T CA 0.161 62.219 62.100 -0.069 0.000 1.010 125 T CB 1.648 70.471 68.868 -0.076 0.000 1.177 125 T HN 0.526 nan 8.240 nan 0.000 0.546 126 S N -2.012 113.649 115.700 -0.065 0.000 2.976 126 S HA 0.383 4.841 4.470 -0.020 0.000 0.252 126 S C 0.871 175.437 174.600 -0.057 0.000 0.940 126 S CA -0.306 57.859 58.200 -0.058 0.000 1.283 126 S CB -0.431 62.739 63.200 -0.050 0.000 1.194 126 S HN 1.201 nan 8.310 nan 0.000 0.662 127 G N 1.148 109.907 108.800 -0.068 0.000 2.491 127 G HA2 0.351 4.299 3.960 -0.020 0.000 0.242 127 G HA3 0.351 4.299 3.960 -0.020 0.000 0.242 127 G C 0.151 175.012 174.900 -0.065 0.000 1.266 127 G CA -0.212 44.846 45.100 -0.070 0.000 0.844 127 G HN 0.179 nan 8.290 nan 0.000 0.571 128 D N 0.270 120.636 120.400 -0.056 0.000 2.312 128 D HA -0.028 4.600 4.640 -0.020 0.000 0.211 128 D C 0.927 177.196 176.300 -0.052 0.000 0.964 128 D CA 1.052 55.025 54.000 -0.046 0.000 0.877 128 D CB 0.359 41.135 40.800 -0.039 0.000 0.924 128 D HN 0.282 nan 8.370 nan 0.000 0.515 129 I N 0.898 121.423 120.570 -0.075 0.000 2.466 129 I HA 0.187 4.345 4.170 -0.020 0.000 0.289 129 I C -0.757 175.276 176.117 -0.141 0.000 1.026 129 I CA -0.797 60.447 61.300 -0.094 0.000 1.078 129 I CB 2.821 40.762 38.000 -0.098 0.000 1.249 129 I HN -0.416 nan 8.210 nan 0.000 0.429 130 V N 6.925 126.726 119.914 -0.189 0.000 2.398 130 V HA 0.418 4.526 4.120 -0.020 0.000 0.286 130 V C -0.030 175.782 176.094 -0.470 0.000 1.026 130 V CA -0.681 61.410 62.300 -0.348 0.000 0.868 130 V CB 2.058 33.624 31.823 -0.429 0.000 0.982 130 V HN 0.391 nan 8.190 nan 0.000 0.443 131 V N 5.222 124.861 119.914 -0.458 0.000 2.435 131 V HA 0.531 4.639 4.120 -0.020 0.000 0.290 131 V C -0.708 175.095 176.094 -0.485 0.000 1.030 131 V CA -0.480 61.587 62.300 -0.388 0.000 0.881 131 V CB 1.530 33.242 31.823 -0.185 0.000 0.983 131 V HN 0.640 nan 8.190 nan 0.000 0.445 132 F N 5.022 124.812 119.950 -0.267 0.000 2.444 132 F HA 0.665 5.181 4.527 -0.018 0.000 0.342 132 F C 0.029 175.720 175.800 -0.182 0.000 1.121 132 F CA -0.957 56.867 58.000 -0.295 0.000 0.997 132 F CB 1.546 40.169 39.000 -0.628 0.000 1.130 132 F HN 0.154 nan 8.300 nan 0.000 0.454 133 I N 3.004 123.662 120.570 0.148 0.000 2.512 133 I HA 0.200 4.358 4.170 -0.020 0.000 0.287 133 I C -0.577 175.634 176.117 0.157 0.000 1.069 133 I CA -0.720 60.673 61.300 0.155 0.000 1.056 133 I CB 1.580 39.675 38.000 0.159 0.000 1.229 133 I HN 0.394 nan 8.210 nan 0.000 0.429 134 D N 3.003 123.503 120.400 0.165 0.000 2.400 134 D HA 0.094 4.722 4.640 -0.020 0.000 0.238 134 D C 0.969 177.342 176.300 0.122 0.000 1.157 134 D CA 0.430 54.515 54.000 0.141 0.000 0.889 134 D CB 1.161 42.044 40.800 0.139 0.000 1.199 134 D HN 0.384 nan 8.370 nan 0.000 0.436 135 S N -0.010 115.750 115.700 0.100 0.000 2.575 135 S HA -0.065 4.393 4.470 -0.020 0.000 0.215 135 S C 0.986 175.626 174.600 0.067 0.000 0.966 135 S CA -0.188 58.059 58.200 0.078 0.000 0.911 135 S CB 0.140 63.382 63.200 0.069 0.000 0.780 135 S HN 0.505 nan 8.310 nan 0.000 0.514 136 D N 0.867 121.310 120.400 0.072 0.000 2.350 136 D HA 0.014 4.642 4.640 -0.020 0.000 0.213 136 D C 0.422 176.752 176.300 0.050 0.000 1.031 136 D CA -0.100 53.934 54.000 0.056 0.000 0.861 136 D CB -0.309 40.523 40.800 0.053 0.000 0.926 136 D HN 0.296 nan 8.370 nan 0.000 0.520 137 L N 1.393 122.657 121.223 0.068 0.000 2.559 137 L HA 0.013 4.341 4.340 -0.020 0.000 0.274 137 L C 0.616 177.513 176.870 0.045 0.000 1.205 137 L CA -0.199 54.685 54.840 0.075 0.000 0.907 137 L CB 0.518 42.661 42.059 0.140 0.000 1.153 137 L HN -0.058 nan 8.230 nan 0.000 0.490 138 I N 3.983 124.574 120.570 0.035 0.000 2.406 138 I HA -0.024 4.134 4.170 -0.020 0.000 0.293 138 I C 0.612 176.735 176.117 0.010 0.000 1.101 138 I CA 0.184 61.495 61.300 0.019 0.000 1.334 138 I CB -0.713 37.297 38.000 0.017 0.000 1.421 138 I HN 0.696 nan 8.210 nan 0.000 0.513 139 N N 5.215 123.906 118.700 -0.015 0.000 2.629 139 N HA -0.155 4.573 4.740 -0.020 0.000 0.278 139 N C -2.437 173.018 175.510 -0.092 0.000 1.102 139 N CA -0.317 52.703 53.050 -0.050 0.000 0.759 139 N CB -0.894 37.569 38.487 -0.039 0.000 0.911 139 N HN 0.443 nan 8.380 nan 0.000 0.553 140 P HA -0.090 nan 4.420 nan 0.000 0.267 140 P C -0.209 176.746 177.300 -0.574 0.000 1.200 140 P CA 0.329 63.198 63.100 -0.385 0.000 0.772 140 P CB 0.460 31.990 31.700 -0.283 0.000 0.855 141 H N 3.871 122.237 119.070 -1.174 0.000 2.683 141 H HA 0.102 4.646 4.556 -0.020 0.000 0.339 141 H C -1.591 173.316 175.328 -0.702 0.000 1.081 141 H CA -1.613 53.980 56.048 -0.758 0.000 1.432 141 H CB 0.889 30.358 29.762 -0.489 0.000 1.462 141 H HN 0.214 nan 8.280 nan 0.000 0.557 142 P HA -0.025 nan 4.420 nan 0.000 0.234 142 P C 1.045 178.198 177.300 -0.245 0.000 1.167 142 P CA 0.779 63.666 63.100 -0.355 0.000 0.763 142 P CB 0.220 31.706 31.700 -0.357 0.000 0.835 143 L N -2.727 118.403 121.223 -0.155 0.000 2.700 143 L HA 0.147 4.476 4.340 -0.020 0.000 0.234 143 L C 1.444 178.014 176.870 -0.500 0.000 1.156 143 L CA -0.217 54.271 54.840 -0.588 0.000 0.946 143 L CB -0.405 40.854 42.059 -1.333 0.000 1.216 143 L HN -0.098 nan 8.230 nan 0.000 0.493 144 F N 0.316 120.133 119.950 -0.222 0.000 2.046 144 F HA -0.213 4.302 4.527 -0.021 0.000 0.297 144 F C 2.436 178.252 175.800 0.026 0.000 1.123 144 F CA 1.204 59.225 58.000 0.036 0.000 1.199 144 F CB -1.010 38.049 39.000 0.099 0.000 0.972 144 F HN -0.175 nan 8.300 nan 0.000 0.474 145 V N 0.961 120.979 119.914 0.173 0.000 2.231 145 V HA -0.261 3.847 4.120 -0.020 0.000 0.248 145 V C -0.341 175.759 176.094 0.010 0.000 1.054 145 V CA 2.473 64.806 62.300 0.055 0.000 1.015 145 V CB -1.768 30.056 31.823 0.002 0.000 0.638 145 V HN 0.156 nan 8.190 nan 0.000 0.444 146 P HA -0.114 nan 4.420 nan 0.000 0.220 146 P C 1.300 178.661 177.300 0.102 0.000 1.148 146 P CA 1.212 64.292 63.100 -0.033 0.000 0.803 146 P CB -0.090 31.569 31.700 -0.067 0.000 0.782 147 W N -0.630 120.727 121.300 0.094 0.000 2.418 147 W HA 0.060 4.707 4.660 -0.022 0.000 0.292 147 W C 2.052 178.541 176.519 -0.050 0.000 1.213 147 W CA 0.587 58.012 57.345 0.133 0.000 1.283 147 W CB -1.425 28.114 29.460 0.131 0.000 1.119 147 W HN -0.041 nan 8.180 nan 0.000 0.542 148 L N -0.707 120.603 121.223 0.146 0.000 2.056 148 L HA -0.162 4.166 4.340 -0.020 0.000 0.207 148 L C 2.137 178.926 176.870 -0.135 0.000 1.078 148 L CA 0.783 55.623 54.840 -0.000 0.000 0.749 148 L CB -1.155 40.914 42.059 0.017 0.000 0.901 148 L HN -0.319 nan 8.230 nan 0.000 0.433 149 V N 0.209 120.022 119.914 -0.168 0.000 3.510 149 V HA -0.071 4.037 4.120 -0.020 0.000 0.270 149 V C 2.258 178.066 176.094 -0.476 0.000 1.201 149 V CA 1.188 63.338 62.300 -0.250 0.000 1.166 149 V CB -0.467 31.243 31.823 -0.188 0.000 0.825 149 V HN 0.531 nan 8.190 nan 0.000 0.484 150 G N 1.280 109.632 108.800 -0.747 0.000 2.587 150 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.217 150 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.217 150 G C -0.241 173.886 174.900 -1.288 0.000 1.240 150 G CA 1.155 45.242 45.100 -1.688 0.000 0.794 150 G HN 0.490 nan 8.290 nan 0.000 0.580 151 P HA -0.031 nan 4.420 nan 0.000 0.219 151 P C 1.916 179.029 177.300 -0.310 0.000 1.146 151 P CA 0.431 63.148 63.100 -0.638 0.000 0.808 151 P CB -0.007 31.284 31.700 -0.682 0.000 0.779 152 L N -1.389 119.653 121.223 -0.302 0.000 2.046 152 L HA -0.112 4.216 4.340 -0.020 0.000 0.208 152 L C 2.277 179.044 176.870 -0.170 0.000 1.077 152 L CA 1.746 56.480 54.840 -0.178 0.000 0.747 152 L CB -1.562 40.401 42.059 -0.159 0.000 0.896 152 L HN 0.006 nan 8.230 nan 0.000 0.432 153 L N -1.436 119.632 121.223 -0.257 0.000 2.270 153 L HA -0.064 4.264 4.340 -0.020 0.000 0.210 153 L C 1.972 178.753 176.870 -0.148 0.000 1.104 153 L CA 1.399 56.117 54.840 -0.203 0.000 0.804 153 L CB -0.392 41.515 42.059 -0.252 0.000 0.937 153 L HN 0.446 nan 8.230 nan 0.000 0.450 154 T N -4.541 109.912 114.554 -0.169 0.000 2.975 154 T HA 0.229 4.567 4.350 -0.020 0.000 0.257 154 T C 0.820 175.562 174.700 0.069 0.000 1.003 154 T CA 0.194 62.277 62.100 -0.028 0.000 0.932 154 T CB 0.410 69.296 68.868 0.031 0.000 1.087 154 T HN 0.139 nan 8.240 nan 0.000 0.512 155 G N 1.175 109.999 108.800 0.039 0.000 2.613 155 G HA2 0.643 4.591 3.960 -0.020 0.000 0.303 155 G HA3 0.643 4.591 3.960 -0.020 0.000 0.303 155 G C -1.133 173.807 174.900 0.066 0.000 1.312 155 G CA -0.933 44.234 45.100 0.112 0.000 1.036 155 G HN 0.529 nan 8.290 nan 0.000 0.513 156 E N -1.282 118.968 120.200 0.083 0.000 2.292 156 E HA 0.478 4.816 4.350 -0.020 0.000 0.272 156 E C 0.309 176.945 176.600 0.061 0.000 0.881 156 E CA -0.680 55.754 56.400 0.057 0.000 0.754 156 E CB 1.561 31.291 29.700 0.051 0.000 1.201 156 E HN 1.485 nan 8.360 nan 0.000 0.425 157 G N 2.597 111.424 108.800 0.045 0.000 2.166 157 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.260 157 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.260 157 G C 0.115 175.050 174.900 0.058 0.000 0.986 157 G CA 0.198 45.326 45.100 0.046 0.000 0.683 157 G HN 0.535 nan 8.290 nan 0.000 0.527 158 I N 0.580 121.187 120.570 0.062 0.000 2.342 158 I HA 0.261 4.419 4.170 -0.020 0.000 0.291 158 I C 0.967 177.108 176.117 0.040 0.000 1.010 158 I CA 0.001 61.341 61.300 0.066 0.000 1.308 158 I CB 1.389 39.435 38.000 0.077 0.000 1.400 158 I HN 0.157 nan 8.210 nan 0.000 0.488 159 Q N 4.483 124.314 119.800 0.050 0.000 2.288 159 Q HA 0.255 4.583 4.340 -0.020 0.000 0.256 159 Q C -0.380 175.658 176.000 0.062 0.000 0.835 159 Q CA 0.040 55.871 55.803 0.047 0.000 0.958 159 Q CB 1.828 30.597 28.738 0.050 0.000 1.125 159 Q HN 0.528 nan 8.270 nan 0.000 0.513 160 L N 0.556 121.823 121.223 0.073 0.000 2.436 160 L HA 0.581 4.909 4.340 -0.020 0.000 0.268 160 L C -1.479 175.444 176.870 0.088 0.000 0.974 160 L CA -0.940 53.957 54.840 0.095 0.000 0.826 160 L CB 2.305 44.420 42.059 0.094 0.000 1.291 160 L HN -0.190 nan 8.230 nan 0.000 0.406 161 V N 5.250 125.223 119.914 0.099 0.000 2.525 161 V HA 0.656 4.764 4.120 -0.020 0.000 0.299 161 V C -0.951 175.219 176.094 0.127 0.000 1.034 161 V CA -0.457 61.895 62.300 0.086 0.000 0.863 161 V CB 1.560 33.391 31.823 0.013 0.000 0.999 161 V HN 0.794 nan 8.190 nan 0.000 0.423 162 K N 3.529 123.990 120.400 0.103 0.000 2.106 162 K HA 0.675 4.983 4.320 -0.020 0.000 0.246 162 K C 0.047 176.684 176.600 0.062 0.000 0.987 162 K CA -0.242 56.100 56.287 0.092 0.000 0.904 162 K CB 1.928 34.444 32.500 0.026 0.000 1.071 162 K HN 0.955 nan 8.250 nan 0.000 0.453 163 S N 0.177 115.866 115.700 -0.017 0.000 2.607 163 S HA 0.832 5.290 4.470 -0.020 0.000 0.303 163 S C -0.429 173.971 174.600 -0.333 0.000 1.086 163 S CA -0.794 57.266 58.200 -0.233 0.000 0.995 163 S CB 0.872 63.836 63.200 -0.393 0.000 1.084 163 S HN 0.492 nan 8.310 nan 0.000 0.507 164 F N -1.524 118.007 119.950 -0.699 0.000 2.650 164 F HA 0.911 5.424 4.527 -0.023 0.000 0.320 164 F C -1.402 173.945 175.800 -0.756 0.000 1.091 164 F CA -1.646 55.919 58.000 -0.726 0.000 0.962 164 F CB 1.135 39.972 39.000 -0.271 0.000 1.363 164 F HN 0.811 nan 8.300 nan 0.000 0.482 165 Y N -1.150 119.199 120.300 0.081 0.000 2.583 165 Y HA 0.783 5.321 4.550 -0.019 0.000 0.330 165 Y C -0.430 175.516 175.900 0.076 0.000 1.185 165 Y CA -1.695 56.403 58.100 -0.004 0.000 1.107 165 Y CB 1.497 39.938 38.460 -0.032 0.000 1.344 165 Y HN 1.059 nan 8.280 nan 0.000 0.463 186 V N 1.189 121.068 119.914 -0.059 0.000 2.358 186 V HA -0.186 3.922 4.120 -0.020 0.000 0.246 186 V C 1.839 177.904 176.094 -0.048 0.000 1.047 186 V CA 2.427 64.689 62.300 -0.063 0.000 1.035 186 V CB -0.246 31.524 31.823 -0.088 0.000 0.658 186 V HN 0.921 nan 8.190 nan 0.000 0.452 187 T N -0.412 114.118 114.554 -0.040 0.000 2.684 187 T HA -0.186 4.152 4.350 -0.020 0.000 0.267 187 T C 1.811 176.496 174.700 -0.026 0.000 1.036 187 T CA 1.521 63.605 62.100 -0.027 0.000 1.148 187 T CB -0.204 68.660 68.868 -0.006 0.000 0.863 187 T HN 0.390 nan 8.240 nan 0.000 0.436 188 E N 0.298 120.485 120.200 -0.022 0.000 2.385 188 E HA 0.188 4.526 4.350 -0.020 0.000 0.194 188 E C 1.934 178.519 176.600 -0.025 0.000 1.013 188 E CA 0.332 56.720 56.400 -0.020 0.000 0.866 188 E CB 0.140 29.833 29.700 -0.012 0.000 0.832 188 E HN 0.458 nan 8.360 nan 0.000 0.500 189 L N -0.844 120.362 121.223 -0.028 0.000 2.609 189 L HA 0.139 4.467 4.340 -0.020 0.000 0.230 189 L C 1.672 178.523 176.870 -0.031 0.000 1.064 189 L CA 0.201 55.024 54.840 -0.028 0.000 0.873 189 L CB 0.466 42.509 42.059 -0.028 0.000 1.139 189 L HN -0.083 nan 8.230 nan 0.000 0.490 190 V N -0.401 119.491 119.914 -0.036 0.000 3.654 190 V HA 0.219 4.327 4.120 -0.020 0.000 0.204 190 V C 2.348 178.418 176.094 -0.039 0.000 1.135 190 V CA 1.001 63.279 62.300 -0.037 0.000 1.368 190 V CB -0.327 31.471 31.823 -0.041 0.000 1.519 190 V HN 0.195 nan 8.190 nan 0.000 0.496 191 A N 0.235 123.030 122.820 -0.042 0.000 1.929 191 A HA -0.324 3.985 4.320 -0.020 0.000 0.221 191 A C 2.237 179.790 177.584 -0.052 0.000 1.211 191 A CA 2.713 54.722 52.037 -0.047 0.000 0.657 191 A CB -0.659 18.313 19.000 -0.048 0.000 0.827 191 A HN 0.535 nan 8.150 nan 0.000 0.462 192 R N -1.109 119.362 120.500 -0.048 0.000 2.080 192 R HA -0.024 4.304 4.340 -0.020 0.000 0.222 192 R C -0.531 175.738 176.300 -0.052 0.000 1.107 192 R CA 1.124 57.191 56.100 -0.054 0.000 0.980 192 R CB -1.164 29.107 30.300 -0.049 0.000 0.879 192 R HN 0.405 nan 8.270 nan 0.000 0.439 193 P HA -0.154 nan 4.420 nan 0.000 0.215 193 P C 1.270 178.545 177.300 -0.041 0.000 1.153 193 P CA 1.205 64.281 63.100 -0.039 0.000 0.853 193 P CB -0.006 31.674 31.700 -0.032 0.000 0.788 194 L N -1.514 119.684 121.223 -0.042 0.000 2.083 194 L HA -0.175 4.154 4.340 -0.020 0.000 0.209 194 L C 2.406 179.246 176.870 -0.050 0.000 1.083 194 L CA 1.337 56.152 54.840 -0.041 0.000 0.752 194 L CB -0.790 41.246 42.059 -0.038 0.000 0.899 194 L HN -0.020 nan 8.230 nan 0.000 0.433 195 L N -0.878 120.306 121.223 -0.064 0.000 2.093 195 L HA -0.165 4.164 4.340 -0.020 0.000 0.208 195 L C 2.847 179.667 176.870 -0.084 0.000 1.085 195 L CA 0.946 55.735 54.840 -0.086 0.000 0.755 195 L CB -0.717 41.277 42.059 -0.109 0.000 0.904 195 L HN 0.222 nan 8.230 nan 0.000 0.435 196 A N 0.317 123.095 122.820 -0.070 0.000 1.883 196 A HA -0.228 4.080 4.320 -0.020 0.000 0.217 196 A C 2.553 180.108 177.584 -0.048 0.000 1.186 196 A CA 1.996 53.997 52.037 -0.061 0.000 0.624 196 A CB -0.785 18.185 19.000 -0.050 0.000 0.822 196 A HN 0.398 nan 8.150 nan 0.000 0.444 197 A N -0.721 122.075 122.820 -0.041 0.000 1.858 197 A HA 0.038 4.346 4.320 -0.020 0.000 0.216 197 A C 2.032 179.599 177.584 -0.028 0.000 1.190 197 A CA 1.666 53.684 52.037 -0.031 0.000 0.617 197 A CB -0.450 18.534 19.000 -0.026 0.000 0.827 197 A HN 0.491 nan 8.150 nan 0.000 0.443 198 L N -2.671 118.532 121.223 -0.033 0.000 2.638 198 L HA 0.278 4.607 4.340 -0.020 0.000 0.232 198 L C 0.586 177.441 176.870 -0.026 0.000 1.099 198 L CA -0.058 54.768 54.840 -0.023 0.000 0.883 198 L CB 0.338 42.386 42.059 -0.018 0.000 1.136 198 L HN 0.075 nan 8.230 nan 0.000 0.492 199 R N -0.093 120.371 120.500 -0.059 0.000 2.734 199 R HA 0.210 4.538 4.340 -0.020 0.000 0.242 199 R C -2.208 174.000 176.300 -0.154 0.000 1.617 199 R CA -1.007 55.034 56.100 -0.098 0.000 1.572 199 R CB 0.772 30.984 30.300 -0.147 0.000 1.477 199 R HN -0.116 nan 8.270 nan 0.000 0.707 200 P HA -0.100 nan 4.420 nan 0.000 0.220 200 P C 0.573 177.792 177.300 -0.136 0.000 1.148 200 P CA 1.014 64.054 63.100 -0.100 0.000 0.803 200 P CB 0.450 32.116 31.700 -0.057 0.000 0.782 201 E N -0.553 119.555 120.200 -0.153 0.000 2.333 201 E HA -0.137 4.201 4.350 -0.020 0.000 0.200 201 E C 1.548 177.967 176.600 -0.302 0.000 1.010 201 E CA 0.802 57.098 56.400 -0.174 0.000 0.841 201 E CB -0.799 28.852 29.700 -0.081 0.000 0.757 201 E HN 0.302 nan 8.360 nan 0.000 0.508 202 L N -0.652 120.342 121.223 -0.382 0.000 2.640 202 L HA 0.199 4.527 4.340 -0.020 0.000 0.230 202 L C 1.774 178.518 176.870 -0.210 0.000 1.123 202 L CA 0.014 54.642 54.840 -0.354 0.000 0.900 202 L CB 0.267 42.062 42.059 -0.439 0.000 1.146 202 L HN 0.185 nan 8.230 nan 0.000 0.484 203 G N -0.322 108.379 108.800 -0.165 0.000 2.807 203 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.207 203 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.207 203 G C 1.289 176.120 174.900 -0.115 0.000 1.151 203 G CA 0.640 45.666 45.100 -0.123 0.000 0.800 203 G HN 0.621 nan 8.290 nan 0.000 0.523 204 C N -1.438 117.785 119.300 -0.128 0.000 2.906 204 C HA 0.539 4.987 4.460 -0.020 0.000 0.274 204 C C 0.835 175.731 174.990 -0.158 0.000 1.257 204 C CA -1.064 57.878 59.018 -0.127 0.000 1.695 204 C CB -0.869 26.807 27.740 -0.108 0.000 1.958 204 C HN -0.003 nan 8.230 nan 0.000 0.619 205 V N 2.844 122.668 119.914 -0.150 0.000 2.488 205 V HA 0.177 4.285 4.120 -0.020 0.000 0.277 205 V C 1.030 177.032 176.094 -0.154 0.000 1.046 205 V CA 0.284 62.492 62.300 -0.153 0.000 0.986 205 V CB 1.237 32.985 31.823 -0.125 0.000 0.989 205 V HN 0.468 nan 8.190 nan 0.000 0.475 206 L N 3.680 124.779 121.223 -0.207 0.000 2.209 206 L HA 0.116 4.444 4.340 -0.020 0.000 0.207 206 L C 1.079 177.917 176.870 -0.052 0.000 1.094 206 L CA 1.164 55.903 54.840 -0.168 0.000 0.790 206 L CB -0.146 41.727 42.059 -0.309 0.000 0.932 206 L HN 0.585 nan 8.230 nan 0.000 0.447 207 Q N -0.665 119.120 119.800 -0.024 0.000 2.907 207 Q HA 0.267 4.596 4.340 -0.020 0.000 0.262 207 Q C -1.986 174.012 176.000 -0.003 0.000 0.997 207 Q CA -1.528 54.298 55.803 0.040 0.000 0.797 207 Q CB 1.135 29.954 28.738 0.135 0.000 1.228 207 Q HN 0.052 nan 8.270 nan 0.000 0.466 208 P HA -0.107 nan 4.420 nan 0.000 0.216 208 P C 0.932 178.190 177.300 -0.070 0.000 1.150 208 P CA 1.071 64.129 63.100 -0.069 0.000 0.837 208 P CB 0.370 32.027 31.700 -0.072 0.000 0.786 209 L N -1.023 120.184 121.223 -0.028 0.000 2.611 209 L HA 0.122 4.451 4.340 -0.020 0.000 0.229 209 L C 0.888 177.785 176.870 0.045 0.000 1.137 209 L CA -0.206 54.625 54.840 -0.015 0.000 0.901 209 L CB -0.723 41.328 42.059 -0.014 0.000 1.098 209 L HN -0.008 nan 8.230 nan 0.000 0.456 210 S N -0.144 115.606 115.700 0.082 0.000 2.549 210 S HA 0.110 4.568 4.470 -0.020 0.000 0.286 210 S C 1.316 176.093 174.600 0.295 0.000 1.314 210 S CA -0.008 58.323 58.200 0.217 0.000 1.062 210 S CB 1.524 64.865 63.200 0.236 0.000 0.865 210 S HN 0.307 nan 8.310 nan 0.000 0.498 211 G N 1.236 110.231 108.800 0.326 0.000 2.920 211 G HA2 0.192 4.140 3.960 -0.020 0.000 0.208 211 G HA3 0.192 4.140 3.960 -0.020 0.000 0.208 211 G C -0.169 174.957 174.900 0.376 0.000 1.159 211 G CA -0.200 45.115 45.100 0.359 0.000 0.784 211 G HN 0.695 nan 8.290 nan 0.000 0.535 212 E N 0.135 120.577 120.200 0.403 0.000 2.141 212 E HA 0.546 4.884 4.350 -0.020 0.000 0.259 212 E C -0.991 175.803 176.600 0.323 0.000 0.883 212 E CA -0.683 55.871 56.400 0.257 0.000 0.744 212 E CB 0.871 30.673 29.700 0.171 0.000 1.150 212 E HN 0.500 nan 8.360 nan 0.000 0.420 213 Y N 0.338 120.731 120.300 0.155 0.000 2.677 213 Y HA 0.840 5.378 4.550 -0.021 0.000 0.334 213 Y C -1.298 174.674 175.900 0.121 0.000 1.196 213 Y CA -1.639 56.532 58.100 0.119 0.000 1.059 213 Y CB 0.771 39.311 38.460 0.133 0.000 1.315 213 Y HN 0.380 nan 8.280 nan 0.000 0.455 214 A N 1.231 124.152 122.820 0.168 0.000 2.515 214 A HA 1.043 5.351 4.320 -0.020 0.000 0.296 214 A C -1.282 176.364 177.584 0.104 0.000 1.094 214 A CA -0.363 51.685 52.037 0.019 0.000 0.718 214 A CB 1.518 20.479 19.000 -0.064 0.000 1.307 214 A HN 2.005 nan 8.150 nan 0.000 0.408 215 A N 0.156 123.002 122.820 0.044 0.000 2.610 215 A HA 0.780 5.088 4.320 -0.020 0.000 0.291 215 A C -0.034 177.565 177.584 0.025 0.000 1.086 215 A CA 0.149 52.235 52.037 0.082 0.000 0.677 215 A CB 0.525 19.639 19.000 0.190 0.000 1.278 215 A HN 2.287 nan 8.150 nan 0.000 0.414 216 S N 0.168 115.889 115.700 0.035 0.000 2.579 216 S HA 0.282 4.740 4.470 -0.020 0.000 0.275 216 S C 1.046 175.668 174.600 0.038 0.000 1.345 216 S CA 0.334 58.544 58.200 0.017 0.000 1.031 216 S CB 0.896 64.108 63.200 0.020 0.000 0.892 216 S HN 0.970 nan 8.310 nan 0.000 0.529 217 R N 0.815 121.324 120.500 0.014 0.000 2.120 217 R HA -0.111 4.217 4.340 -0.020 0.000 0.234 217 R C 1.821 178.153 176.300 0.054 0.000 1.123 217 R CA 1.412 57.527 56.100 0.026 0.000 0.975 217 R CB -0.237 30.059 30.300 -0.006 0.000 0.866 217 R HN 0.779 nan 8.270 nan 0.000 0.446 218 E N 0.683 120.909 120.200 0.044 0.000 2.058 218 E HA -0.217 4.121 4.350 -0.020 0.000 0.194 218 E C 1.939 178.586 176.600 0.078 0.000 0.997 218 E CA 1.235 57.666 56.400 0.051 0.000 0.801 218 E CB -0.261 29.460 29.700 0.036 0.000 0.746 218 E HN 0.301 nan 8.360 nan 0.000 0.450 219 L N 0.547 121.823 121.223 0.087 0.000 2.093 219 L HA -0.095 4.233 4.340 -0.020 0.000 0.208 219 L C 2.214 179.183 176.870 0.166 0.000 1.085 219 L CA 1.339 56.243 54.840 0.107 0.000 0.755 219 L CB -0.348 41.769 42.059 0.097 0.000 0.904 219 L HN 0.040 nan 8.230 nan 0.000 0.435 220 L N -0.689 120.661 121.223 0.213 0.000 2.156 220 L HA -0.092 4.236 4.340 -0.020 0.000 0.208 220 L C 2.391 179.494 176.870 0.389 0.000 1.095 220 L CA 1.371 56.432 54.840 0.369 0.000 0.770 220 L CB -1.107 41.223 42.059 0.453 0.000 0.914 220 L HN 0.474 nan 8.230 nan 0.000 0.439 221 T N -5.170 109.518 114.554 0.224 0.000 3.055 221 T HA -0.021 4.317 4.350 -0.020 0.000 0.265 221 T C 1.859 176.672 174.700 0.189 0.000 1.111 221 T CA 0.909 63.115 62.100 0.178 0.000 1.118 221 T CB -0.040 68.879 68.868 0.086 0.000 0.909 221 T HN 0.114 nan 8.240 nan 0.000 0.501 222 S N 0.803 116.608 115.700 0.174 0.000 2.461 222 S HA 0.326 4.784 4.470 -0.020 0.000 0.228 222 S C 0.622 175.321 174.600 0.164 0.000 1.005 222 S CA 0.090 58.373 58.200 0.140 0.000 0.942 222 S CB -0.290 62.971 63.200 0.101 0.000 0.776 222 S HN 0.472 nan 8.310 nan 0.000 0.514 223 L N 2.386 123.748 121.223 0.233 0.000 2.343 223 L HA 0.433 4.761 4.340 -0.020 0.000 0.275 223 L C -2.467 174.584 176.870 0.301 0.000 1.056 223 L CA -2.622 52.340 54.840 0.204 0.000 0.804 223 L CB 0.861 42.997 42.059 0.128 0.000 1.203 223 L HN -0.083 nan 8.230 nan 0.000 0.440 224 P HA 0.172 nan 4.420 nan 0.000 0.274 224 P C -1.148 176.289 177.300 0.228 0.000 1.246 224 P CA -0.144 63.069 63.100 0.189 0.000 0.795 224 P CB 0.469 32.204 31.700 0.058 0.000 1.006 225 F N -0.166 119.744 119.950 -0.068 0.000 2.460 225 F HA 0.520 5.035 4.527 -0.019 0.000 0.341 225 F C 0.672 176.412 175.800 -0.099 0.000 1.130 225 F CA -0.753 57.221 58.000 -0.042 0.000 0.962 225 F CB 0.854 39.861 39.000 0.011 0.000 1.171 225 F HN 0.275 nan 8.300 nan 0.000 0.436 226 A N 5.792 128.608 122.820 -0.008 0.000 2.425 226 A HA 0.548 4.856 4.320 -0.020 0.000 0.242 226 A C -2.356 175.230 177.584 0.004 0.000 1.077 226 A CA -1.059 50.967 52.037 -0.019 0.000 0.781 226 A CB -0.397 18.581 19.000 -0.037 0.000 1.020 226 A HN 0.408 nan 8.150 nan 0.000 0.494 227 P HA 0.392 nan 4.420 nan 0.000 0.276 227 P C 1.083 178.365 177.300 -0.029 0.000 1.252 227 P CA 0.988 64.074 63.100 -0.024 0.000 0.802 227 P CB 0.499 32.176 31.700 -0.037 0.000 1.035 228 G N 1.014 109.772 108.800 -0.069 0.000 2.672 228 G HA2 -0.342 3.606 3.960 -0.020 0.000 0.324 228 G HA3 -0.342 3.606 3.960 -0.020 0.000 0.324 228 G C 0.274 175.086 174.900 -0.145 0.000 1.286 228 G CA 0.536 45.527 45.100 -0.182 0.000 1.004 228 G HN 0.474 nan 8.290 nan 0.000 0.548 229 Y N 2.614 122.922 120.300 0.013 0.000 2.502 229 Y HA 0.349 4.895 4.550 -0.007 0.000 0.295 229 Y C 2.612 178.502 175.900 -0.016 0.000 1.193 229 Y CA 0.599 58.699 58.100 -0.000 0.000 1.295 229 Y CB -0.304 38.148 38.460 -0.012 0.000 1.059 229 Y HN 0.549 nan 8.280 nan 0.000 0.514 230 G N -1.247 107.611 108.800 0.097 0.000 2.683 230 G HA2 -0.102 3.846 3.960 -0.020 0.000 0.213 230 G HA3 -0.102 3.846 3.960 -0.020 0.000 0.213 230 G C 1.810 176.710 174.900 0.000 0.000 1.142 230 G CA 0.683 45.805 45.100 0.037 0.000 0.793 230 G HN 0.316 nan 8.290 nan 0.000 0.534 231 V N 0.684 120.607 119.914 0.015 0.000 2.282 231 V HA -0.232 3.876 4.120 -0.020 0.000 0.249 231 V C 2.682 178.709 176.094 -0.112 0.000 1.057 231 V CA 2.988 65.264 62.300 -0.039 0.000 1.032 231 V CB -0.198 31.649 31.823 0.040 0.000 0.645 231 V HN 0.431 nan 8.190 nan 0.000 0.447 232 E N -0.336 119.824 120.200 -0.067 0.000 2.031 232 E HA -0.180 4.158 4.350 -0.020 0.000 0.193 232 E C 1.905 178.399 176.600 -0.176 0.000 0.994 232 E CA 1.741 58.045 56.400 -0.161 0.000 0.800 232 E CB -0.428 29.206 29.700 -0.110 0.000 0.752 232 E HN 0.636 nan 8.360 nan 0.000 0.447 233 I N 0.414 120.920 120.570 -0.106 0.000 2.286 233 I HA -0.118 4.040 4.170 -0.020 0.000 0.248 233 I C 1.971 178.030 176.117 -0.097 0.000 1.115 233 I CA 1.595 62.838 61.300 -0.095 0.000 1.392 233 I CB -0.685 37.278 38.000 -0.062 0.000 1.065 233 I HN 0.145 nan 8.210 nan 0.000 0.418 234 G N 0.297 109.036 108.800 -0.102 0.000 2.418 234 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.217 234 G HA3 -0.209 3.739 3.960 -0.020 0.000 0.217 234 G C 1.683 176.505 174.900 -0.131 0.000 1.158 234 G CA 0.910 45.947 45.100 -0.104 0.000 0.771 234 G HN 0.439 nan 8.290 nan 0.000 0.545 235 L N -0.378 120.725 121.223 -0.200 0.000 2.141 235 L HA 0.022 4.350 4.340 -0.020 0.000 0.209 235 L C 2.667 179.468 176.870 -0.116 0.000 1.094 235 L CA 0.246 54.966 54.840 -0.201 0.000 0.763 235 L CB -0.334 41.560 42.059 -0.275 0.000 0.908 235 L HN 0.226 nan 8.230 nan 0.000 0.437 236 L N 0.300 121.447 121.223 -0.126 0.000 2.005 236 L HA -0.172 4.156 4.340 -0.020 0.000 0.207 236 L C 2.310 179.182 176.870 0.003 0.000 1.072 236 L CA 1.788 56.582 54.840 -0.077 0.000 0.744 236 L CB -0.337 41.655 42.059 -0.111 0.000 0.895 236 L HN 0.040 nan 8.230 nan 0.000 0.433 237 I N -0.176 120.390 120.570 -0.006 0.000 2.179 237 I HA -0.288 3.870 4.170 -0.020 0.000 0.242 237 I C 2.022 178.202 176.117 0.105 0.000 1.088 237 I CA 1.467 62.806 61.300 0.065 0.000 1.357 237 I CB -0.556 37.460 38.000 0.026 0.000 1.051 237 I HN 0.285 nan 8.210 nan 0.000 0.409 238 D N 0.197 120.616 120.400 0.032 0.000 2.178 238 D HA -0.139 4.489 4.640 -0.020 0.000 0.201 238 D C 2.231 178.553 176.300 0.037 0.000 0.980 238 D CA 1.430 55.445 54.000 0.025 0.000 0.842 238 D CB -0.314 40.481 40.800 -0.008 0.000 0.948 238 D HN 0.286 nan 8.370 nan 0.000 0.472 239 T N 0.384 114.966 114.554 0.048 0.000 2.770 239 T HA -0.103 4.235 4.350 -0.020 0.000 0.263 239 T C 1.656 176.403 174.700 0.080 0.000 1.039 239 T CA 0.565 62.700 62.100 0.057 0.000 1.142 239 T CB -0.393 68.510 68.868 0.059 0.000 0.868 239 T HN 0.126 nan 8.240 nan 0.000 0.435 240 F N 2.820 122.760 119.950 -0.016 0.000 2.046 240 F HA -0.173 4.344 4.527 -0.017 0.000 0.297 240 F C 1.936 177.731 175.800 -0.008 0.000 1.123 240 F CA 1.605 59.598 58.000 -0.012 0.000 1.199 240 F CB -0.667 38.321 39.000 -0.020 0.000 0.972 240 F HN 0.028 nan 8.300 nan 0.000 0.474 241 D N -0.038 120.271 120.400 -0.151 0.000 2.203 241 D HA -0.241 4.388 4.640 -0.020 0.000 0.199 241 D C 2.333 178.490 176.300 -0.238 0.000 0.997 241 D CA 1.629 55.480 54.000 -0.248 0.000 0.863 241 D CB -0.379 40.419 40.800 -0.003 0.000 0.928 241 D HN 0.438 nan 8.370 nan 0.000 0.458 242 R N -0.358 120.055 120.500 -0.146 0.000 2.195 242 R HA 0.136 4.464 4.340 -0.020 0.000 0.197 242 R C 1.643 177.884 176.300 -0.098 0.000 0.990 242 R CA 0.204 56.246 56.100 -0.095 0.000 1.048 242 R CB 0.207 30.486 30.300 -0.034 0.000 0.997 242 R HN 0.169 nan 8.270 nan 0.000 0.502 243 L N 0.358 121.523 121.223 -0.098 0.000 2.817 243 L HA 0.367 4.695 4.340 -0.020 0.000 0.248 243 L C 0.324 177.142 176.870 -0.087 0.000 1.133 243 L CA 0.266 55.068 54.840 -0.063 0.000 0.935 243 L CB 1.062 43.117 42.059 -0.008 0.000 1.266 243 L HN 0.464 nan 8.230 nan 0.000 0.535 244 G N 0.350 109.034 108.800 -0.194 0.000 2.758 244 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.686 244 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.686 244 G C -0.046 174.892 174.900 0.064 0.000 1.389 244 G CA -0.371 44.618 45.100 -0.184 0.000 0.845 244 G HN -0.037 nan 8.290 nan 0.000 0.572 245 L N 0.282 121.635 121.223 0.216 0.000 2.551 245 L HA 0.059 4.387 4.340 -0.020 0.000 0.230 245 L C 1.952 178.908 176.870 0.143 0.000 1.163 245 L CA 2.571 57.573 54.840 0.269 0.000 0.826 245 L CB -0.257 41.950 42.059 0.246 0.000 0.943 245 L HN 0.603 nan 8.230 nan 0.000 0.452 246 D N -1.456 119.004 120.400 0.100 0.000 2.366 246 D HA 0.161 4.789 4.640 -0.020 0.000 0.205 246 D C 1.932 178.285 176.300 0.088 0.000 1.022 246 D CA 0.891 54.941 54.000 0.084 0.000 0.868 246 D CB 0.283 41.119 40.800 0.060 0.000 0.953 246 D HN 0.335 nan 8.370 nan 0.000 0.514 247 A N 0.393 123.261 122.820 0.080 0.000 2.238 247 A HA 0.159 4.467 4.320 -0.020 0.000 0.208 247 A C 0.836 178.475 177.584 0.093 0.000 1.177 247 A CA 0.071 52.154 52.037 0.076 0.000 0.804 247 A CB -0.276 18.757 19.000 0.055 0.000 0.823 247 A HN 0.113 nan 8.150 nan 0.000 0.482 248 I N 0.772 121.408 120.570 0.110 0.000 2.355 248 I HA 0.490 4.648 4.170 -0.020 0.000 0.288 248 I C 0.349 176.549 176.117 0.139 0.000 0.999 248 I CA -0.458 60.909 61.300 0.112 0.000 1.163 248 I CB 1.583 39.646 38.000 0.105 0.000 1.316 248 I HN 0.169 nan 8.210 nan 0.000 0.454 249 A N 6.011 128.925 122.820 0.156 0.000 2.269 249 A HA 0.745 5.054 4.320 -0.020 0.000 0.327 249 A C -0.642 177.064 177.584 0.203 0.000 1.112 249 A CA -0.471 51.713 52.037 0.246 0.000 0.865 249 A CB 1.637 20.802 19.000 0.276 0.000 1.227 249 A HN 0.716 nan 8.150 nan 0.000 0.498 250 Q N -0.025 119.952 119.800 0.295 0.000 2.263 250 Q HA 0.520 4.849 4.340 -0.020 0.000 0.262 250 Q C -1.623 174.617 176.000 0.401 0.000 0.984 250 Q CA -0.528 55.431 55.803 0.261 0.000 0.813 250 Q CB 2.081 30.898 28.738 0.132 0.000 1.299 250 Q HN 0.992 nan 8.270 nan 0.000 0.428 251 V N 0.912 120.977 119.914 0.252 0.000 2.769 251 V HA 0.649 4.757 4.120 -0.020 0.000 0.312 251 V C -0.657 175.125 176.094 -0.520 0.000 1.061 251 V CA -0.987 61.348 62.300 0.058 0.000 0.931 251 V CB 1.968 33.797 31.823 0.010 0.000 1.010 251 V HN 0.731 nan 8.190 nan 0.000 0.433 252 N N 2.517 120.737 118.700 -0.801 0.000 2.458 252 N HA 0.343 5.071 4.740 -0.020 0.000 0.270 252 N C -0.078 174.971 175.510 -0.769 0.000 1.102 252 N CA -0.250 52.060 53.050 -1.233 0.000 0.967 252 N CB 1.458 39.445 38.487 -0.833 0.000 1.078 252 N HN 0.773 nan 8.380 nan 0.000 0.471 253 L N 2.610 123.459 121.223 -0.624 0.000 2.766 253 L HA 0.386 4.714 4.340 -0.020 0.000 0.242 253 L C 1.300 178.214 176.870 0.073 0.000 1.136 253 L CA 0.567 55.264 54.840 -0.239 0.000 0.933 253 L CB -0.367 41.433 42.059 -0.432 0.000 1.241 253 L HN 0.906 nan 8.230 nan 0.000 0.522 254 G N -0.894 107.868 108.800 -0.063 0.000 2.846 254 G HA2 -0.148 3.800 3.960 -0.020 0.000 0.225 254 G HA3 -0.148 3.800 3.960 -0.020 0.000 0.225 254 G C -0.707 174.286 174.900 0.155 0.000 1.285 254 G CA -0.316 44.829 45.100 0.075 0.000 1.055 254 G HN -0.069 nan 8.290 nan 0.000 0.579 255 V N 2.010 122.052 119.914 0.214 0.000 3.074 255 V HA 0.983 5.091 4.120 -0.020 0.000 0.314 255 V C 0.083 176.260 176.094 0.139 0.000 1.117 255 V CA -0.724 61.675 62.300 0.165 0.000 1.014 255 V CB 1.909 33.805 31.823 0.123 0.000 1.057 255 V HN 0.961 nan 8.190 nan 0.000 0.438 261 R N 1.824 122.308 120.500 -0.027 0.000 2.801 261 R HA 0.446 4.774 4.340 -0.020 0.000 0.273 261 R C -2.259 174.027 176.300 -0.024 0.000 1.080 261 R CA -0.704 55.383 56.100 -0.021 0.000 1.197 261 R CB -1.293 28.989 30.300 -0.031 0.000 1.109 261 R HN 0.257 nan 8.270 nan 0.000 0.535 262 P HA 0.094 nan 4.420 nan 0.000 0.277 262 P C 0.244 177.528 177.300 -0.027 0.000 1.240 262 P CA -0.566 62.532 63.100 -0.002 0.000 0.798 262 P CB 0.499 32.217 31.700 0.029 0.000 0.979 263 L N 1.364 122.576 121.223 -0.019 0.000 2.549 263 L HA -0.111 4.217 4.340 -0.020 0.000 0.229 263 L C 1.176 178.015 176.870 -0.051 0.000 1.158 263 L CA 1.545 56.362 54.840 -0.039 0.000 0.842 263 L CB -0.836 41.212 42.059 -0.017 0.000 0.952 263 L HN 0.274 nan 8.230 nan 0.000 0.452 264 D N -0.398 119.998 120.400 -0.008 0.000 2.077 264 D HA -0.143 4.485 4.640 -0.020 0.000 0.193 264 D C 1.115 177.261 176.300 -0.256 0.000 0.989 264 D CA 1.085 55.115 54.000 0.050 0.000 0.831 264 D CB -0.305 40.631 40.800 0.227 0.000 0.979 264 D HN 0.497 nan 8.370 nan 0.000 0.449 265 E N 0.717 120.736 120.200 -0.301 0.000 3.976 265 E HA 0.186 4.524 4.350 -0.020 0.000 0.377 265 E C 1.357 177.738 176.600 -0.364 0.000 1.526 265 E CA -0.547 55.533 56.400 -0.533 0.000 2.100 265 E CB 0.668 30.233 29.700 -0.225 0.000 1.275 265 E HN -0.001 nan 8.360 nan 0.000 0.764 266 L N -1.489 119.563 121.223 -0.285 0.000 3.412 266 L HA -0.384 3.944 4.340 -0.020 0.000 0.253 266 L C 2.054 178.798 176.870 -0.210 0.000 4.367 266 L CA 1.635 56.346 54.840 -0.215 0.000 0.793 266 L CB -2.132 39.834 42.059 -0.156 0.000 3.488 266 L HN 0.840 nan 8.230 nan 0.000 0.786 267 G N -0.792 107.868 108.800 -0.234 0.000 2.553 267 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.218 267 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.218 267 G C 1.496 176.236 174.900 -0.267 0.000 1.195 267 G CA 2.505 47.475 45.100 -0.216 0.000 0.779 267 G HN 0.771 nan 8.290 nan 0.000 0.577 268 A N 0.279 122.801 122.820 -0.496 0.000 1.908 268 A HA -0.029 4.279 4.320 -0.020 0.000 0.218 268 A C 2.403 179.901 177.584 -0.144 0.000 1.181 268 A CA 2.191 53.980 52.037 -0.414 0.000 0.627 268 A CB -0.427 18.104 19.000 -0.781 0.000 0.818 268 A HN 0.471 nan 8.150 nan 0.000 0.445 269 M N -0.570 118.954 119.600 -0.126 0.000 2.175 269 M HA -0.119 4.349 4.480 -0.020 0.000 0.264 269 M C 2.314 178.598 176.300 -0.028 0.000 1.063 269 M CA 2.062 57.366 55.300 0.007 0.000 1.119 269 M CB -0.159 32.333 32.600 -0.180 0.000 1.377 269 M HN 0.480 nan 8.290 nan 0.000 0.415 270 S N 0.370 116.022 115.700 -0.081 0.000 2.348 270 S HA -0.233 4.225 4.470 -0.020 0.000 0.221 270 S C 1.950 176.529 174.600 -0.036 0.000 1.033 270 S CA 1.816 59.979 58.200 -0.062 0.000 1.010 270 S CB -0.391 62.764 63.200 -0.074 0.000 0.891 270 S HN 0.605 nan 8.310 nan 0.000 0.442 271 R N 1.160 121.636 120.500 -0.039 0.000 2.133 271 R HA -0.185 4.143 4.340 -0.020 0.000 0.245 271 R C 2.473 178.774 176.300 0.002 0.000 1.137 271 R CA 2.589 58.679 56.100 -0.016 0.000 0.947 271 R CB -1.140 29.153 30.300 -0.012 0.000 0.865 271 R HN 0.553 nan 8.270 nan 0.000 0.437 272 Q N -0.576 119.235 119.800 0.018 0.000 2.119 272 Q HA -0.033 4.295 4.340 -0.020 0.000 0.201 272 Q C 1.982 177.995 176.000 0.022 0.000 0.972 272 Q CA 1.749 57.570 55.803 0.029 0.000 0.847 272 Q CB -0.173 28.599 28.738 0.057 0.000 0.903 272 Q HN 0.275 nan 8.270 nan 0.000 0.433 273 V N 0.383 120.309 119.914 0.020 0.000 2.343 273 V HA -0.267 3.841 4.120 -0.020 0.000 0.247 273 V C 2.177 178.265 176.094 -0.010 0.000 1.051 273 V CA 1.861 64.163 62.300 0.003 0.000 1.036 273 V CB -0.467 31.349 31.823 -0.012 0.000 0.654 273 V HN 0.432 nan 8.190 nan 0.000 0.451 274 I N 0.185 120.748 120.570 -0.011 0.000 2.226 274 I HA -0.242 3.916 4.170 -0.020 0.000 0.245 274 I C 2.607 178.719 176.117 -0.009 0.000 1.100 274 I CA 1.538 62.831 61.300 -0.013 0.000 1.374 274 I CB -0.577 37.416 38.000 -0.013 0.000 1.057 274 I HN 0.310 nan 8.210 nan 0.000 0.413 275 A N 0.100 122.918 122.820 -0.004 0.000 1.930 275 A HA -0.155 4.153 4.320 -0.020 0.000 0.217 275 A C 2.370 179.949 177.584 -0.008 0.000 1.175 275 A CA 2.147 54.182 52.037 -0.004 0.000 0.627 275 A CB -0.879 18.121 19.000 -0.000 0.000 0.815 275 A HN 0.348 nan 8.150 nan 0.000 0.443 276 T N -0.027 114.521 114.554 -0.009 0.000 2.812 276 T HA -0.056 4.282 4.350 -0.020 0.000 0.264 276 T C 1.869 176.559 174.700 -0.018 0.000 1.042 276 T CA 1.285 63.376 62.100 -0.015 0.000 1.140 276 T CB -0.320 68.537 68.868 -0.019 0.000 0.870 276 T HN 0.390 nan 8.240 nan 0.000 0.445 277 L N 0.623 121.835 121.223 -0.019 0.000 2.017 277 L HA -0.012 4.316 4.340 -0.020 0.000 0.208 277 L C 2.254 179.116 176.870 -0.014 0.000 1.073 277 L CA 1.310 56.137 54.840 -0.021 0.000 0.745 277 L CB -0.306 41.737 42.059 -0.026 0.000 0.894 277 L HN 0.253 nan 8.230 nan 0.000 0.432 278 L N -0.910 120.306 121.223 -0.012 0.000 2.042 278 L HA -0.230 4.098 4.340 -0.020 0.000 0.210 278 L C 2.599 179.466 176.870 -0.005 0.000 1.076 278 L CA 1.474 56.309 54.840 -0.008 0.000 0.749 278 L CB -0.540 41.515 42.059 -0.007 0.000 0.893 278 L HN 0.271 nan 8.230 nan 0.000 0.432 279 S N -0.641 115.055 115.700 -0.007 0.000 2.368 279 S HA -0.092 4.366 4.470 -0.020 0.000 0.224 279 S C 1.951 176.550 174.600 -0.003 0.000 1.029 279 S CA 0.807 59.004 58.200 -0.006 0.000 0.988 279 S CB -0.160 63.035 63.200 -0.009 0.000 0.838 279 S HN 0.326 nan 8.310 nan 0.000 0.462 280 R N 0.719 121.217 120.500 -0.003 0.000 2.237 280 R HA 0.099 4.427 4.340 -0.020 0.000 0.219 280 R C 1.468 177.776 176.300 0.013 0.000 1.080 280 R CA 0.455 56.558 56.100 0.004 0.000 0.995 280 R CB -1.353 28.950 30.300 0.004 0.000 0.875 280 R HN 0.403 nan 8.270 nan 0.000 0.462 281 C N -0.368 118.937 119.300 0.009 0.000 2.780 281 C HA 0.356 4.804 4.460 -0.020 0.000 0.287 281 C C 1.374 176.369 174.990 0.010 0.000 1.288 281 C CA 0.027 59.053 59.018 0.013 0.000 1.713 281 C CB -0.559 27.185 27.740 0.007 0.000 1.955 281 C HN 0.690 nan 8.230 nan 0.000 0.613 282 G N 1.514 110.317 108.800 0.006 0.000 2.148 282 G HA2 -0.203 3.746 3.960 -0.020 0.000 0.254 282 G HA3 -0.203 3.746 3.960 -0.020 0.000 0.254 282 G C -0.080 174.821 174.900 0.002 0.000 0.981 282 G CA -0.044 45.059 45.100 0.005 0.000 0.670 282 G HN 0.496 nan 8.290 nan 0.000 0.528 283 I N 1.069 121.640 120.570 0.001 0.000 2.325 283 I HA 0.307 4.465 4.170 -0.020 0.000 0.291 283 I C -2.112 174.004 176.117 -0.001 0.000 1.019 283 I CA -2.730 58.569 61.300 -0.001 0.000 1.302 283 I CB 0.779 38.777 38.000 -0.002 0.000 1.401 283 I HN -0.159 nan 8.210 nan 0.000 0.485 284 P HA 0.114 nan 4.420 nan 0.000 0.276 284 P C -0.403 176.896 177.300 -0.001 0.000 1.264 284 P CA -0.022 63.077 63.100 -0.001 0.000 0.769 284 P CB 0.598 32.298 31.700 -0.001 0.000 0.840 285 D N 2.180 122.579 120.400 -0.002 0.000 2.210 285 D HA 0.025 4.653 4.640 -0.020 0.000 0.249 285 D C 1.154 177.454 176.300 0.000 0.000 1.062 285 D CA -0.180 53.819 54.000 -0.001 0.000 0.891 285 D CB 1.402 42.201 40.800 -0.002 0.000 1.186 285 D HN 0.262 nan 8.370 nan 0.000 0.432 286 S N 2.689 118.390 115.700 0.002 0.000 2.419 286 S HA -0.038 4.420 4.470 -0.020 0.000 0.235 286 S C 1.699 176.301 174.600 0.004 0.000 1.019 286 S CA 1.376 59.578 58.200 0.004 0.000 0.982 286 S CB -0.406 62.798 63.200 0.006 0.000 0.789 286 S HN 0.994 nan 8.310 nan 0.000 0.490 287 G N -0.171 108.631 108.800 0.004 0.000 2.225 287 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.254 287 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.254 287 G C 0.093 174.997 174.900 0.006 0.000 0.988 287 G CA 0.069 45.171 45.100 0.003 0.000 0.625 287 G HN 0.899 nan 8.290 nan 0.000 0.527 288 V N 1.881 121.800 119.914 0.010 0.000 2.488 288 V HA 0.597 4.705 4.120 -0.020 0.000 0.277 288 V C 1.457 177.563 176.094 0.019 0.000 1.046 288 V CA -0.039 62.269 62.300 0.013 0.000 0.986 288 V CB 1.050 32.883 31.823 0.016 0.000 0.989 288 V HN 0.752 nan 8.190 nan 0.000 0.475 289 G N 3.608 112.420 108.800 0.020 0.000 2.544 289 G HA2 0.367 4.315 3.960 -0.020 0.000 0.242 289 G HA3 0.367 4.315 3.960 -0.020 0.000 0.242 289 G C -0.459 174.470 174.900 0.048 0.000 1.247 289 G CA -0.526 44.596 45.100 0.036 0.000 0.840 289 G HN 0.683 nan 8.290 nan 0.000 0.578 290 L N 1.820 123.086 121.223 0.071 0.000 2.462 290 L HA 0.375 4.703 4.340 -0.020 0.000 0.272 290 L C 1.121 178.061 176.870 0.116 0.000 1.166 290 L CA 0.057 54.946 54.840 0.082 0.000 0.880 290 L CB 0.497 42.588 42.059 0.054 0.000 1.142 290 L HN 0.604 nan 8.230 nan 0.000 0.473 291 T N 2.906 117.527 114.554 0.111 0.000 2.767 291 T HA 0.511 4.849 4.350 -0.020 0.000 0.284 291 T C -0.277 174.512 174.700 0.148 0.000 0.973 291 T CA -0.944 61.202 62.100 0.076 0.000 0.996 291 T CB 1.140 70.037 68.868 0.048 0.000 0.927 291 T HN 0.615 nan 8.240 nan 0.000 0.456 292 Q N 2.564 122.406 119.800 0.070 0.000 2.245 292 Q HA 0.556 4.885 4.340 -0.020 0.000 0.256 292 Q C -1.091 174.845 176.000 -0.106 0.000 0.942 292 Q CA -0.425 55.467 55.803 0.149 0.000 0.896 292 Q CB 1.760 30.669 28.738 0.286 0.000 1.272 292 Q HN 0.719 nan 8.270 nan 0.000 0.442 304 T N 0.643 115.247 114.554 0.083 0.000 2.841 304 T HA 0.618 4.956 4.350 -0.020 0.000 0.276 304 T C -0.702 173.751 174.700 -0.411 0.000 1.003 304 T CA -0.738 61.308 62.100 -0.089 0.000 0.995 304 T CB 0.912 69.908 68.868 0.213 0.000 1.260 304 T HN 0.562 nan 8.240 nan 0.000 0.581 305 R N 1.024 121.180 120.500 -0.573 0.000 2.615 305 R HA 0.506 4.835 4.340 -0.020 0.000 0.270 305 R C -0.839 175.289 176.300 -0.288 0.000 1.081 305 R CA -0.543 55.155 56.100 -0.669 0.000 1.154 305 R CB 0.296 30.242 30.300 -0.590 0.000 1.063 305 R HN 0.691 nan 8.270 nan 0.000 0.519 306 H N -0.487 118.342 119.070 -0.402 0.000 3.129 306 H HA 0.204 4.746 4.556 -0.023 0.000 0.342 306 H C -1.670 173.533 175.328 -0.210 0.000 1.092 306 H CA -0.320 55.557 56.048 -0.284 0.000 1.310 306 H CB 1.818 31.411 29.762 -0.281 0.000 1.932 306 H HN 0.499 nan 8.280 nan 0.000 0.507 307 T N 5.203 119.340 114.554 -0.696 0.000 2.788 307 T HA 0.187 4.525 4.350 -0.020 0.000 0.296 307 T C -0.636 173.704 174.700 -0.599 0.000 1.009 307 T CA -0.441 61.388 62.100 -0.451 0.000 0.949 307 T CB -0.027 68.707 68.868 -0.223 0.000 0.946 307 T HN 0.326 nan 8.240 nan 0.000 0.453 308 W N 4.603 125.649 121.300 -0.423 0.000 2.202 308 W HA 0.392 5.051 4.660 -0.001 0.000 0.332 308 W C -2.092 174.350 176.519 -0.129 0.000 1.263 308 W CA -2.007 55.197 57.345 -0.235 0.000 1.223 308 W CB -0.280 29.131 29.460 -0.083 0.000 1.128 308 W HN 0.399 nan 8.180 nan 0.000 0.573 309 P HA 0.169 nan 4.420 nan 0.000 0.271 309 P C -0.947 176.406 177.300 0.088 0.000 1.216 309 P CA -0.188 62.956 63.100 0.074 0.000 0.776 309 P CB 1.148 32.884 31.700 0.060 0.000 0.881 310 V N 1.817 121.759 119.914 0.047 0.000 2.841 310 V HA 0.631 4.739 4.120 -0.020 0.000 0.310 310 V C -0.927 175.175 176.094 0.013 0.000 1.090 310 V CA -0.500 61.820 62.300 0.034 0.000 0.930 310 V CB 2.220 34.062 31.823 0.031 0.000 1.014 310 V HN 0.601 nan 8.190 nan 0.000 0.425 311 S N 5.253 120.956 115.700 0.005 0.000 2.482 311 S HA 0.628 5.086 4.470 -0.020 0.000 0.303 311 S C -0.097 174.495 174.600 -0.012 0.000 1.091 311 S CA -0.665 57.530 58.200 -0.008 0.000 1.057 311 S CB 1.509 64.698 63.200 -0.017 0.000 1.031 311 S HN 0.735 nan 8.310 nan 0.000 0.485 312 L N 4.309 125.523 121.223 -0.015 0.000 2.872 312 L HA 0.399 4.727 4.340 -0.020 0.000 0.245 312 L C -0.810 176.044 176.870 -0.027 0.000 1.211 312 L CA -0.186 54.644 54.840 -0.017 0.000 1.013 312 L CB 0.823 42.874 42.059 -0.013 0.000 1.326 312 L HN 0.386 nan 8.230 nan 0.000 0.525 313 V N -0.156 119.736 119.914 -0.036 0.000 2.334 313 V HA 0.289 4.397 4.120 -0.020 0.000 0.281 313 V C -0.289 175.759 176.094 -0.076 0.000 1.016 313 V CA -0.782 61.486 62.300 -0.054 0.000 0.832 313 V CB 1.481 33.270 31.823 -0.057 0.000 0.999 313 V HN 0.073 nan 8.190 nan 0.000 0.439 314 D N 3.595 123.947 120.400 -0.081 0.000 2.312 314 D HA 0.372 5.000 4.640 -0.020 0.000 0.248 314 D C 0.347 176.526 176.300 -0.201 0.000 1.086 314 D CA -0.465 53.471 54.000 -0.107 0.000 0.948 314 D CB 0.995 41.755 40.800 -0.066 0.000 1.162 314 D HN 0.236 nan 8.370 nan 0.000 0.446 315 R N 1.158 121.457 120.500 -0.335 0.000 2.490 315 R HA 0.336 4.664 4.340 -0.020 0.000 0.278 315 R C -2.178 173.895 176.300 -0.378 0.000 1.069 315 R CA -1.473 54.225 56.100 -0.670 0.000 1.080 315 R CB 0.365 29.682 30.300 -1.638 0.000 1.030 315 R HN 0.269 nan 8.270 nan 0.000 0.491 316 P HA 0.192 nan 4.420 nan 0.000 0.274 316 P C -2.507 174.910 177.300 0.196 0.000 1.237 316 P CA -1.690 61.414 63.100 0.007 0.000 0.793 316 P CB -0.359 31.375 31.700 0.057 0.000 0.977 317 P HA -0.009 nan 4.420 nan 0.000 0.263 317 P C 0.935 178.439 177.300 0.341 0.000 1.175 317 P CA 0.313 63.595 63.100 0.304 0.000 0.761 317 P CB 0.118 31.935 31.700 0.194 0.000 0.794 318 M N 4.905 124.712 119.600 0.345 0.000 2.358 318 M HA -0.152 4.316 4.480 -0.020 0.000 0.264 318 M C 1.511 177.853 176.300 0.071 0.000 1.064 318 M CA 1.751 57.141 55.300 0.149 0.000 1.093 318 M CB -0.681 31.822 32.600 -0.161 0.000 1.401 318 M HN 0.162 nan 8.290 nan 0.000 0.440 319 K N -0.727 119.727 120.400 0.090 0.000 2.015 319 K HA -0.235 4.073 4.320 -0.020 0.000 0.220 319 K C 1.770 178.406 176.600 0.060 0.000 1.055 319 K CA 2.224 58.547 56.287 0.060 0.000 0.951 319 K CB -0.935 31.607 32.500 0.070 0.000 0.725 319 K HN 0.242 nan 8.250 nan 0.000 0.449 320 V N 1.508 121.475 119.914 0.089 0.000 2.280 320 V HA -0.363 3.745 4.120 -0.020 0.000 0.258 320 V C 2.284 178.425 176.094 0.078 0.000 1.081 320 V CA 2.010 64.363 62.300 0.088 0.000 1.070 320 V CB -0.390 31.504 31.823 0.118 0.000 0.666 320 V HN 0.432 nan 8.190 nan 0.000 0.450 321 M N -1.062 118.592 119.600 0.091 0.000 2.557 321 M HA 0.021 4.489 4.480 -0.020 0.000 0.259 321 M C 0.887 177.187 176.300 0.001 0.000 1.086 321 M CA 1.128 56.461 55.300 0.055 0.000 1.096 321 M CB -0.621 32.002 32.600 0.038 0.000 1.424 321 M HN 0.284 nan 8.290 nan 0.000 0.488 322 R N 1.082 121.579 120.500 -0.005 0.000 2.477 322 R HA 0.366 4.694 4.340 -0.020 0.000 0.285 322 R C -2.259 174.039 176.300 -0.004 0.000 1.415 322 R CA -1.104 54.984 56.100 -0.019 0.000 1.446 322 R CB 0.510 30.785 30.300 -0.043 0.000 1.110 322 R HN 0.108 nan 8.270 nan 0.000 0.590 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.104 63.100 0.007 0.000 0.800 323 P CB 0.000 31.707 31.700 0.011 0.000 0.726