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 2pkr_1_M DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.486 176.600 -0.190 0.000 0.988 0 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 0 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 1 L N 2.874 123.968 121.223 -0.216 0.000 2.260 1 L HA 0.352 4.692 4.340 0.001 0.000 0.289 1 L C -0.255 176.475 176.870 -0.234 0.000 1.057 1 L CA -0.004 54.647 54.840 -0.315 0.000 0.811 1 L CB 0.646 42.518 42.059 -0.311 0.000 1.184 1 L HN 0.418 nan 8.230 nan 0.000 0.429 2 K N 4.888 125.139 120.400 -0.248 0.000 2.382 2 K HA 0.203 4.524 4.320 0.001 0.000 0.286 2 K C -0.825 175.655 176.600 -0.201 0.000 1.062 2 K CA -0.111 56.066 56.287 -0.183 0.000 1.000 2 K CB 0.539 32.946 32.500 -0.155 0.000 0.954 2 K HN 0.369 nan 8.250 nan 0.000 0.470 3 V N 2.191 122.009 119.914 -0.159 0.000 2.483 3 V HA 0.488 4.609 4.120 0.001 0.000 0.295 3 V C 0.004 175.963 176.094 -0.226 0.000 1.035 3 V CA -0.914 61.281 62.300 -0.176 0.000 0.896 3 V CB 1.652 33.436 31.823 -0.064 0.000 0.986 3 V HN 0.813 nan 8.190 nan 0.000 0.447 4 A N 5.417 128.010 122.820 -0.378 0.000 2.342 4 A HA 0.867 5.188 4.320 0.001 0.000 0.323 4 A C -0.776 176.605 177.584 -0.338 0.000 1.125 4 A CA -0.575 51.174 52.037 -0.480 0.000 0.785 4 A CB 0.847 19.163 19.000 -1.139 0.000 1.221 4 A HN 0.764 nan 8.150 nan 0.000 0.463 5 I N 2.317 122.789 120.570 -0.164 0.000 2.330 5 I HA 0.203 4.374 4.170 0.001 0.000 0.289 5 I C -0.282 175.862 176.117 0.046 0.000 1.001 5 I CA -0.463 60.794 61.300 -0.072 0.000 1.193 5 I CB 1.494 39.538 38.000 0.074 0.000 1.345 5 I HN 0.685 nan 8.210 nan 0.000 0.461 6 N N 4.830 123.564 118.700 0.056 0.000 2.437 6 N HA 0.573 5.314 4.740 0.001 0.000 0.259 6 N C -0.213 175.429 175.510 0.219 0.000 0.983 6 N CA 0.136 53.314 53.050 0.212 0.000 0.937 6 N CB 1.218 39.868 38.487 0.271 0.000 1.122 6 N HN 0.821 nan 8.380 nan 0.000 0.499 7 G N 3.042 111.991 108.800 0.248 0.000 2.860 7 G HA2 -0.208 3.753 3.960 0.001 0.000 0.547 7 G HA3 -0.208 3.753 3.960 0.001 0.000 0.547 7 G C -0.632 174.438 174.900 0.284 0.000 1.103 7 G CA -0.772 44.469 45.100 0.235 0.000 1.126 7 G HN 0.515 nan 8.290 nan 0.000 0.490 8 F N 3.430 123.441 119.950 0.102 0.000 2.833 8 F HA 0.504 5.033 4.527 0.002 0.000 0.327 8 F C 1.217 177.072 175.800 0.092 0.000 1.184 8 F CA -0.189 57.869 58.000 0.096 0.000 1.328 8 F CB -0.216 38.844 39.000 0.099 0.000 1.440 8 F HN 0.580 nan 8.300 nan 0.000 0.569 9 G N 0.908 109.737 108.800 0.049 0.000 2.574 9 G HA2 0.140 4.101 3.960 0.001 0.000 0.248 9 G HA3 0.140 4.101 3.960 0.001 0.000 0.248 9 G C 1.066 175.917 174.900 -0.081 0.000 1.422 9 G CA -0.425 44.668 45.100 -0.011 0.000 1.051 9 G HN 0.127 nan 8.290 nan 0.000 0.560 10 R N -0.812 119.675 120.500 -0.022 0.000 2.096 10 R HA -0.089 4.252 4.340 0.001 0.000 0.240 10 R C 2.382 178.690 176.300 0.013 0.000 1.139 10 R CA 0.916 57.010 56.100 -0.009 0.000 0.952 10 R CB -0.896 29.424 30.300 0.033 0.000 0.854 10 R HN 0.402 nan 8.270 nan 0.000 0.436 11 I N -0.222 120.380 120.570 0.052 0.000 2.286 11 I HA -0.074 4.097 4.170 0.001 0.000 0.245 11 I C 2.408 178.594 176.117 0.114 0.000 1.104 11 I CA 1.387 62.754 61.300 0.112 0.000 1.397 11 I CB -1.766 36.322 38.000 0.147 0.000 1.072 11 I HN 0.203 nan 8.210 nan 0.000 0.417 12 G N 1.107 109.952 108.800 0.075 0.000 2.440 12 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 12 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 12 G C 1.871 176.809 174.900 0.062 0.000 1.154 12 G CA 0.401 45.582 45.100 0.135 0.000 0.767 12 G HN 0.329 nan 8.290 nan 0.000 0.552 13 R N 0.071 120.396 120.500 -0.291 0.000 2.093 13 R HA 0.048 4.389 4.340 0.001 0.000 0.224 13 R C 2.316 178.533 176.300 -0.137 0.000 1.101 13 R CA 0.775 56.601 56.100 -0.457 0.000 0.979 13 R CB -0.444 29.457 30.300 -0.665 0.000 0.877 13 R HN 0.324 nan 8.270 nan 0.000 0.441 14 N N 0.648 119.325 118.700 -0.038 0.000 2.120 14 N HA -0.177 4.564 4.740 0.001 0.000 0.188 14 N C 1.688 177.148 175.510 -0.083 0.000 1.024 14 N CA 1.178 54.240 53.050 0.020 0.000 0.852 14 N CB -0.154 38.394 38.487 0.102 0.000 1.003 14 N HN 0.079 nan 8.380 nan 0.000 0.424 15 F N 2.227 122.111 119.950 -0.110 0.000 2.069 15 F HA -0.145 4.382 4.527 0.000 0.000 0.298 15 F C 2.373 178.127 175.800 -0.076 0.000 1.113 15 F CA 1.078 59.011 58.000 -0.112 0.000 1.214 15 F CB -0.656 38.324 39.000 -0.034 0.000 0.978 15 F HN -0.066 nan 8.300 nan 0.000 0.474 16 L N 0.751 122.011 121.223 0.062 0.000 2.012 16 L HA -0.175 4.165 4.340 0.001 0.000 0.210 16 L C 1.201 178.017 176.870 -0.091 0.000 1.073 16 L CA 1.253 56.105 54.840 0.020 0.000 0.748 16 L CB -0.361 41.876 42.059 0.297 0.000 0.891 16 L HN 0.018 nan 8.230 nan 0.000 0.431 17 R N -0.447 119.959 120.500 -0.156 0.000 3.152 17 R HA -0.043 4.298 4.340 0.001 0.000 0.209 17 R C 0.403 176.672 176.300 -0.051 0.000 1.649 17 R CA 0.694 56.688 56.100 -0.176 0.000 1.185 17 R CB -0.578 29.536 30.300 -0.311 0.000 1.258 17 R HN 0.445 nan 8.270 nan 0.000 0.656 18 H N -0.450 118.574 119.070 -0.078 0.000 4.668 18 H HA -0.194 4.362 4.556 0.000 0.000 0.095 18 H C 1.387 176.756 175.328 0.069 0.000 0.599 18 H CA 1.649 57.734 56.048 0.061 0.000 1.148 18 H CB -1.244 28.679 29.762 0.267 0.000 0.502 18 H HN 0.586 nan 8.280 nan 0.000 0.702 19 G N 1.381 110.220 108.800 0.066 0.000 2.744 19 G HA2 0.023 3.984 3.960 0.001 0.000 0.211 19 G HA3 0.023 3.984 3.960 0.001 0.000 0.211 19 G C 0.625 175.504 174.900 -0.036 0.000 1.143 19 G CA 0.228 45.352 45.100 0.041 0.000 0.788 19 G HN 0.236 nan 8.290 nan 0.000 0.534 20 R N 0.923 121.375 120.500 -0.080 0.000 2.582 20 R HA 0.280 4.620 4.340 0.001 0.000 0.271 20 R C 0.188 176.437 176.300 -0.086 0.000 1.078 20 R CA -0.345 55.707 56.100 -0.080 0.000 1.127 20 R CB 0.692 30.931 30.300 -0.102 0.000 1.038 20 R HN 0.207 nan 8.270 nan 0.000 0.500 21 K N 1.215 121.577 120.400 -0.064 0.000 2.159 21 K HA 0.184 4.504 4.320 0.001 0.000 0.266 21 K C -0.582 175.986 176.600 -0.054 0.000 0.975 21 K CA -0.523 55.729 56.287 -0.059 0.000 0.865 21 K CB 0.755 33.230 32.500 -0.042 0.000 1.087 21 K HN 0.496 nan 8.250 nan 0.000 0.446 22 D N 0.537 120.905 120.400 -0.053 0.000 2.735 22 D HA -0.176 4.465 4.640 0.001 0.000 0.235 22 D C -0.665 175.606 176.300 -0.049 0.000 1.175 22 D CA 0.884 54.856 54.000 -0.046 0.000 0.683 22 D CB -0.916 39.863 40.800 -0.036 0.000 1.008 22 D HN 0.650 nan 8.370 nan 0.000 0.416 23 S N 0.847 116.512 115.700 -0.058 0.000 2.565 23 S HA 0.351 4.822 4.470 0.001 0.000 0.276 23 S C -1.077 173.490 174.600 -0.055 0.000 1.326 23 S CA -1.087 57.076 58.200 -0.062 0.000 1.045 23 S CB 1.442 64.597 63.200 -0.077 0.000 0.918 23 S HN 0.059 nan 8.310 nan 0.000 0.505 24 P HA 0.214 nan 4.420 nan 0.000 0.255 24 P C -0.500 176.759 177.300 -0.068 0.000 1.248 24 P CA 0.179 63.246 63.100 -0.055 0.000 0.807 24 P CB 0.028 31.701 31.700 -0.044 0.000 1.150 25 L N 0.300 121.488 121.223 -0.059 0.000 2.325 25 L HA 0.528 4.869 4.340 0.001 0.000 0.278 25 L C -0.160 176.682 176.870 -0.047 0.000 1.023 25 L CA -0.659 54.150 54.840 -0.052 0.000 0.811 25 L CB 1.511 43.560 42.059 -0.016 0.000 1.249 25 L HN -0.247 nan 8.230 nan 0.000 0.431 26 D N 1.947 122.316 120.400 -0.052 0.000 2.440 26 D HA 0.286 4.927 4.640 0.001 0.000 0.252 26 D C -0.930 175.352 176.300 -0.029 0.000 1.180 26 D CA -0.331 53.645 54.000 -0.040 0.000 0.894 26 D CB 1.795 42.560 40.800 -0.057 0.000 1.111 26 D HN 0.080 nan 8.370 nan 0.000 0.544 27 V N 5.042 124.961 119.914 0.009 0.000 2.387 27 V HA 0.088 4.209 4.120 0.001 0.000 0.260 27 V C 1.630 177.724 176.094 -0.000 0.000 1.054 27 V CA -0.088 62.229 62.300 0.028 0.000 0.967 27 V CB 0.757 32.639 31.823 0.099 0.000 1.036 27 V HN 0.603 nan 8.190 nan 0.000 0.481 28 V N 3.553 123.446 119.914 -0.034 0.000 3.263 28 V HA 0.393 4.514 4.120 0.001 0.000 0.248 28 V C 0.529 176.612 176.094 -0.019 0.000 1.145 28 V CA 0.490 62.774 62.300 -0.027 0.000 1.107 28 V CB 0.892 32.694 31.823 -0.035 0.000 0.797 28 V HN 0.494 nan 8.190 nan 0.000 0.467 29 V N 0.113 120.003 119.914 -0.040 0.000 3.114 29 V HA 0.681 4.801 4.120 0.001 0.000 0.308 29 V C -1.651 174.429 176.094 -0.022 0.000 1.168 29 V CA -0.870 61.429 62.300 -0.001 0.000 1.015 29 V CB 2.521 34.399 31.823 0.091 0.000 1.050 29 V HN 0.326 nan 8.190 nan 0.000 0.433 30 I N 3.736 124.305 120.570 -0.002 0.000 2.569 30 I HA 0.431 4.602 4.170 0.001 0.000 0.290 30 I C -1.036 175.119 176.117 0.063 0.000 1.088 30 I CA -0.631 60.642 61.300 -0.045 0.000 1.047 30 I CB 2.188 39.995 38.000 -0.322 0.000 1.237 30 I HN 0.676 nan 8.210 nan 0.000 0.421 31 N N 4.653 123.452 118.700 0.165 0.000 2.527 31 N HA 0.190 4.931 4.740 0.001 0.000 0.236 31 N C -1.384 174.216 175.510 0.149 0.000 0.999 31 N CA -0.156 53.007 53.050 0.189 0.000 0.935 31 N CB 0.732 39.394 38.487 0.290 0.000 1.132 31 N HN 0.438 nan 8.380 nan 0.000 0.511 32 D N 2.256 122.716 120.400 0.100 0.000 2.462 32 D HA 0.145 4.785 4.640 0.001 0.000 0.245 32 D C 0.674 177.041 176.300 0.111 0.000 1.122 32 D CA -0.357 53.723 54.000 0.133 0.000 0.864 32 D CB 1.147 42.012 40.800 0.108 0.000 1.098 32 D HN 0.605 nan 8.370 nan 0.000 0.541 33 T N 0.351 114.976 114.554 0.120 0.000 2.977 33 T HA 0.101 4.451 4.350 0.001 0.000 0.271 33 T C 1.214 175.964 174.700 0.082 0.000 1.105 33 T CA 0.268 62.422 62.100 0.091 0.000 1.116 33 T CB 0.013 68.935 68.868 0.090 0.000 0.878 33 T HN 0.324 nan 8.240 nan 0.000 0.509 37 V N 0.527 120.473 119.914 0.053 0.000 2.307 37 V HA -0.104 4.017 4.120 0.001 0.000 0.245 37 V C 2.873 179.016 176.094 0.082 0.000 1.045 37 V CA 2.478 64.809 62.300 0.052 0.000 1.024 37 V CB -0.650 31.196 31.823 0.038 0.000 0.651 37 V HN 0.745 nan 8.190 nan 0.000 0.449 38 K N -0.257 120.191 120.400 0.081 0.000 2.032 38 K HA -0.265 4.056 4.320 0.001 0.000 0.209 38 K C 2.330 179.020 176.600 0.150 0.000 1.048 38 K CA 1.846 58.194 56.287 0.101 0.000 0.927 38 K CB -0.257 32.283 32.500 0.067 0.000 0.712 38 K HN 0.443 nan 8.250 nan 0.000 0.441 39 Q N 0.121 120.004 119.800 0.138 0.000 2.084 39 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 39 Q C 2.101 178.255 176.000 0.257 0.000 0.978 39 Q CA 1.473 57.386 55.803 0.183 0.000 0.844 39 Q CB -0.074 28.751 28.738 0.145 0.000 0.898 39 Q HN 0.378 nan 8.270 nan 0.000 0.426 40 A N -0.400 122.565 122.820 0.242 0.000 1.898 40 A HA -0.164 4.156 4.320 0.001 0.000 0.216 40 A C 2.149 179.936 177.584 0.337 0.000 1.181 40 A CA 1.716 53.957 52.037 0.341 0.000 0.620 40 A CB -0.703 18.368 19.000 0.117 0.000 0.819 40 A HN 0.348 nan 8.150 nan 0.000 0.442 41 S N -1.638 114.195 115.700 0.222 0.000 2.355 41 S HA -0.186 4.284 4.470 0.001 0.000 0.222 41 S C 1.986 176.711 174.600 0.208 0.000 1.031 41 S CA 1.687 60.001 58.200 0.191 0.000 0.993 41 S CB -0.475 62.810 63.200 0.141 0.000 0.859 41 S HN 0.793 nan 8.310 nan 0.000 0.453 42 H N 1.125 120.298 119.070 0.171 0.000 2.290 42 H HA 0.054 4.610 4.556 0.001 0.000 0.298 42 H C 1.837 177.301 175.328 0.226 0.000 1.087 42 H CA 2.109 58.290 56.048 0.221 0.000 1.291 42 H CB -0.336 29.549 29.762 0.205 0.000 1.369 42 H HN 0.314 nan 8.280 nan 0.000 0.492 43 L N -0.260 121.106 121.223 0.239 0.000 2.376 43 L HA -0.073 4.268 4.340 0.001 0.000 0.219 43 L C 2.133 179.029 176.870 0.042 0.000 1.133 43 L CA 0.334 55.256 54.840 0.137 0.000 0.816 43 L CB -0.188 41.963 42.059 0.153 0.000 0.933 43 L HN 0.314 nan 8.230 nan 0.000 0.449 44 L N 0.150 121.435 121.223 0.102 0.000 2.131 44 L HA -0.104 4.236 4.340 0.001 0.000 0.206 44 L C 2.408 179.296 176.870 0.030 0.000 1.087 44 L CA 1.678 56.565 54.840 0.078 0.000 0.767 44 L CB -0.370 41.868 42.059 0.299 0.000 0.917 44 L HN 0.005 nan 8.230 nan 0.000 0.441 45 K N -0.577 119.794 120.400 -0.050 0.000 2.007 45 K HA -0.071 4.249 4.320 0.001 0.000 0.206 45 K C -0.319 176.029 176.600 -0.420 0.000 1.047 45 K CA 1.275 57.396 56.287 -0.275 0.000 0.937 45 K CB -0.324 31.814 32.500 -0.604 0.000 0.718 45 K HN 0.294 nan 8.250 nan 0.000 0.438 46 Y N 1.049 121.279 120.300 -0.117 0.000 2.331 46 Y HA 0.353 4.904 4.550 0.001 0.000 0.338 46 Y C -0.685 175.168 175.900 -0.078 0.000 0.976 46 Y CA -1.317 56.709 58.100 -0.123 0.000 1.137 46 Y CB 1.322 39.635 38.460 -0.244 0.000 1.172 46 Y HN 0.012 nan 8.280 nan 0.000 0.478 47 D N 1.336 121.791 120.400 0.090 0.000 2.620 47 D HA 0.187 4.827 4.640 0.001 0.000 0.252 47 D C 0.065 176.388 176.300 0.038 0.000 1.207 47 D CA -0.165 53.857 54.000 0.038 0.000 0.884 47 D CB 1.921 42.710 40.800 -0.017 0.000 1.262 47 D HN 0.517 nan 8.370 nan 0.000 0.552 48 S N 2.579 118.304 115.700 0.041 0.000 2.469 48 S HA -0.044 4.427 4.470 0.001 0.000 0.238 48 S C 1.754 176.361 174.600 0.012 0.000 0.998 48 S CA 0.689 58.910 58.200 0.034 0.000 0.957 48 S CB 0.266 63.494 63.200 0.046 0.000 0.764 48 S HN 0.592 nan 8.310 nan 0.000 0.514 49 I N -0.396 120.174 120.570 -0.001 0.000 3.300 49 I HA 0.133 4.303 4.170 0.001 0.000 0.279 49 I C 1.426 177.510 176.117 -0.055 0.000 1.172 49 I CA 0.520 61.805 61.300 -0.025 0.000 1.431 49 I CB 0.082 38.072 38.000 -0.016 0.000 1.240 49 I HN 0.145 nan 8.210 nan 0.000 0.453 50 L N 0.541 121.730 121.223 -0.057 0.000 2.446 50 L HA 0.332 4.672 4.340 0.001 0.000 0.219 50 L C 1.060 177.881 176.870 -0.082 0.000 1.116 50 L CA 0.290 55.065 54.840 -0.108 0.000 0.844 50 L CB -0.506 41.487 42.059 -0.110 0.000 0.970 50 L HN 0.418 nan 8.230 nan 0.000 0.457 51 G N -0.004 108.777 108.800 -0.031 0.000 2.757 51 G HA2 -0.221 3.740 3.960 0.001 0.000 0.638 51 G HA3 -0.221 3.740 3.960 0.001 0.000 0.638 51 G C -0.233 174.687 174.900 0.033 0.000 1.344 51 G CA -0.596 44.506 45.100 0.003 0.000 0.855 51 G HN -0.024 nan 8.290 nan 0.000 0.537 52 T N 1.390 115.984 114.554 0.067 0.000 2.888 52 T HA 0.370 4.721 4.350 0.001 0.000 0.301 52 T C 0.379 175.129 174.700 0.083 0.000 1.001 52 T CA 0.132 62.269 62.100 0.062 0.000 1.147 52 T CB 0.581 69.503 68.868 0.091 0.000 0.931 52 T HN 0.712 nan 8.240 nan 0.000 0.541 53 F N 3.594 123.458 119.950 -0.144 0.000 2.578 53 F HA 0.108 4.636 4.527 0.001 0.000 0.381 53 F C 0.742 176.476 175.800 -0.111 0.000 1.069 53 F CA -1.764 56.164 58.000 -0.120 0.000 1.231 53 F CB 0.044 38.955 39.000 -0.149 0.000 1.086 53 F HN 0.499 nan 8.300 nan 0.000 0.564 54 D N 4.897 125.339 120.400 0.072 0.000 2.608 54 D HA 0.481 5.121 4.640 0.001 0.000 0.224 54 D C -0.938 175.134 176.300 -0.380 0.000 1.123 54 D CA 0.262 54.195 54.000 -0.112 0.000 1.030 54 D CB -0.472 40.329 40.800 0.001 0.000 1.093 54 D HN 0.671 nan 8.370 nan 0.000 0.497 55 A N 2.277 124.756 122.820 -0.569 0.000 2.599 55 A HA 0.328 4.649 4.320 0.001 0.000 0.294 55 A C -1.233 176.087 177.584 -0.439 0.000 1.055 55 A CA -0.958 50.695 52.037 -0.639 0.000 0.683 55 A CB 1.047 19.255 19.000 -1.321 0.000 1.278 55 A HN 0.190 nan 8.150 nan 0.000 0.412 56 D N 1.670 121.904 120.400 -0.277 0.000 2.344 56 D HA 0.388 5.028 4.640 0.001 0.000 0.253 56 D C -0.422 175.778 176.300 -0.167 0.000 1.255 56 D CA 0.614 54.511 54.000 -0.173 0.000 0.894 56 D CB 1.163 41.901 40.800 -0.102 0.000 1.067 56 D HN 0.233 nan 8.370 nan 0.000 0.492 57 V N 3.755 123.583 119.914 -0.143 0.000 2.495 57 V HA 0.506 4.627 4.120 0.001 0.000 0.298 57 V C 0.199 176.276 176.094 -0.028 0.000 1.031 57 V CA -0.661 61.592 62.300 -0.077 0.000 0.871 57 V CB 1.930 33.722 31.823 -0.051 0.000 0.988 57 V HN 0.536 nan 8.190 nan 0.000 0.432 58 K N 1.390 121.793 120.400 0.004 0.000 2.607 58 K HA 0.612 4.932 4.320 0.001 0.000 0.287 58 K C -0.197 176.425 176.600 0.037 0.000 0.996 58 K CA -0.646 55.657 56.287 0.028 0.000 0.876 58 K CB 1.809 34.319 32.500 0.017 0.000 1.496 58 K HN 0.607 nan 8.250 nan 0.000 0.415 59 T N -0.869 113.715 114.554 0.049 0.000 3.449 59 T HA 0.361 4.712 4.350 0.001 0.000 0.387 59 T C 1.312 176.029 174.700 0.029 0.000 1.222 59 T CA 0.081 62.207 62.100 0.044 0.000 1.008 59 T CB -0.683 68.216 68.868 0.051 0.000 1.688 59 T HN 0.913 nan 8.240 nan 0.000 0.542 60 G N 0.937 109.748 108.800 0.018 0.000 2.540 60 G HA2 -0.298 3.663 3.960 0.001 0.000 1.025 60 G HA3 -0.298 3.663 3.960 0.001 0.000 1.025 60 G C 0.664 175.575 174.900 0.019 0.000 1.306 60 G CA 0.902 46.012 45.100 0.017 0.000 0.900 60 G HN 1.062 nan 8.290 nan 0.000 0.708 61 D N -1.697 118.713 120.400 0.017 0.000 2.350 61 D HA 0.010 4.651 4.640 0.001 0.000 0.213 61 D C 1.438 177.749 176.300 0.018 0.000 1.031 61 D CA 1.132 55.143 54.000 0.018 0.000 0.861 61 D CB -0.109 40.700 40.800 0.015 0.000 0.926 61 D HN 0.550 nan 8.370 nan 0.000 0.520 62 S N -0.895 114.815 115.700 0.016 0.000 2.949 62 S HA 0.650 5.121 4.470 0.001 0.000 0.246 62 S C -0.116 174.492 174.600 0.013 0.000 0.899 62 S CA -0.219 57.990 58.200 0.016 0.000 1.091 62 S CB 0.375 63.584 63.200 0.015 0.000 1.199 62 S HN 0.462 nan 8.310 nan 0.000 0.507 63 A N 1.262 124.089 122.820 0.011 0.000 2.586 63 A HA 0.829 5.150 4.320 0.001 0.000 0.291 63 A C -1.152 176.436 177.584 0.006 0.000 1.062 63 A CA -0.909 51.131 52.037 0.005 0.000 0.666 63 A CB 0.609 19.614 19.000 0.008 0.000 1.281 63 A HN 1.073 nan 8.150 nan 0.000 0.421 64 I N -1.632 118.937 120.570 -0.001 0.000 3.206 64 I HA 0.942 5.112 4.170 0.001 0.000 0.313 64 I C -0.251 175.872 176.117 0.010 0.000 1.103 64 I CA -0.768 60.538 61.300 0.010 0.000 0.985 64 I CB 2.398 40.406 38.000 0.012 0.000 1.240 64 I HN 0.899 nan 8.210 nan 0.000 0.464 65 S N 1.513 117.221 115.700 0.013 0.000 2.541 65 S HA 0.798 5.268 4.470 0.001 0.000 0.280 65 S C -1.072 173.526 174.600 -0.003 0.000 1.112 65 S CA -0.626 57.578 58.200 0.007 0.000 0.925 65 S CB 1.904 65.105 63.200 0.002 0.000 1.067 65 S HN 0.595 nan 8.310 nan 0.000 0.479 66 V N 2.593 122.503 119.914 -0.007 0.000 2.380 66 V HA 0.422 4.542 4.120 0.001 0.000 0.286 66 V C -0.700 175.363 176.094 -0.052 0.000 1.015 66 V CA -0.557 61.708 62.300 -0.059 0.000 0.834 66 V CB 0.734 32.540 31.823 -0.028 0.000 1.009 66 V HN 1.089 nan 8.190 nan 0.000 0.428 67 D N 4.396 124.742 120.400 -0.089 0.000 2.772 67 D HA -0.200 4.441 4.640 0.001 0.000 0.233 67 D C 1.358 177.653 176.300 -0.008 0.000 1.143 67 D CA 1.938 55.912 54.000 -0.043 0.000 0.700 67 D CB -1.051 39.757 40.800 0.012 0.000 1.076 67 D HN 1.353 nan 8.370 nan 0.000 0.430 68 G N -0.140 108.652 108.800 -0.012 0.000 2.268 68 G HA2 -0.372 3.588 3.960 0.001 0.000 0.240 68 G HA3 -0.372 3.588 3.960 0.001 0.000 0.240 68 G C 0.384 175.288 174.900 0.007 0.000 1.010 68 G CA 0.532 45.630 45.100 -0.002 0.000 0.618 68 G HN 0.598 nan 8.290 nan 0.000 0.516 69 K N 1.500 121.910 120.400 0.017 0.000 2.349 69 K HA 0.519 4.840 4.320 0.001 0.000 0.289 69 K C 0.381 176.992 176.600 0.019 0.000 1.064 69 K CA -0.469 55.831 56.287 0.023 0.000 0.947 69 K CB 0.695 33.221 32.500 0.043 0.000 1.007 69 K HN 0.059 nan 8.250 nan 0.000 0.478 70 V N 6.694 126.616 119.914 0.013 0.000 2.614 70 V HA 0.214 4.335 4.120 0.001 0.000 0.291 70 V C 0.326 176.425 176.094 0.009 0.000 1.049 70 V CA -0.227 62.079 62.300 0.010 0.000 1.038 70 V CB 0.825 32.653 31.823 0.008 0.000 0.980 70 V HN 0.677 nan 8.190 nan 0.000 0.481 71 I N 4.246 124.819 120.570 0.004 0.000 2.447 71 I HA 0.386 4.556 4.170 0.001 0.000 0.287 71 I C -0.073 176.038 176.117 -0.011 0.000 1.023 71 I CA -0.976 60.321 61.300 -0.005 0.000 1.083 71 I CB 1.884 39.874 38.000 -0.017 0.000 1.245 71 I HN 0.495 nan 8.210 nan 0.000 0.434 72 K N 5.175 125.576 120.400 0.002 0.000 2.355 72 K HA 0.392 4.712 4.320 0.001 0.000 0.270 72 K C -1.150 175.453 176.600 0.005 0.000 1.003 72 K CA 0.081 56.378 56.287 0.016 0.000 0.957 72 K CB 0.874 33.399 32.500 0.043 0.000 0.939 72 K HN 0.389 nan 8.250 nan 0.000 0.482 73 V N 5.542 125.461 119.914 0.009 0.000 2.482 73 V HA 0.392 4.513 4.120 0.001 0.000 0.295 73 V C -0.631 175.479 176.094 0.026 0.000 1.026 73 V CA -0.785 61.514 62.300 -0.002 0.000 0.856 73 V CB 1.282 33.089 31.823 -0.026 0.000 1.001 73 V HN 0.707 nan 8.190 nan 0.000 0.424 74 V N 1.755 121.698 119.914 0.049 0.000 3.166 74 V HA 0.945 5.066 4.120 0.001 0.000 0.317 74 V C -0.145 175.970 176.094 0.034 0.000 1.136 74 V CA -0.746 61.576 62.300 0.035 0.000 1.035 74 V CB 2.188 34.027 31.823 0.026 0.000 1.110 74 V HN 0.795 nan 8.190 nan 0.000 0.450 75 S N 1.105 116.813 115.700 0.014 0.000 2.737 75 S HA 0.520 4.990 4.470 0.001 0.000 0.269 75 S C -1.632 172.970 174.600 0.003 0.000 1.150 75 S CA -0.368 57.847 58.200 0.025 0.000 1.077 75 S CB 0.249 63.467 63.200 0.031 0.000 1.075 75 S HN 1.108 nan 8.310 nan 0.000 0.476 76 D N 2.673 123.077 120.400 0.006 0.000 2.804 76 D HA 0.268 4.909 4.640 0.001 0.000 0.209 76 D C 0.603 176.916 176.300 0.022 0.000 1.314 76 D CA -0.409 53.583 54.000 -0.014 0.000 0.894 76 D CB 1.424 42.177 40.800 -0.079 0.000 1.615 76 D HN 0.525 nan 8.370 nan 0.000 0.571 77 R N 1.373 121.901 120.500 0.047 0.000 2.235 77 R HA -0.008 4.333 4.340 0.001 0.000 0.213 77 R C 0.630 176.999 176.300 0.116 0.000 1.059 77 R CA 0.383 56.547 56.100 0.107 0.000 0.997 77 R CB 0.150 30.507 30.300 0.094 0.000 0.884 77 R HN 0.166 nan 8.270 nan 0.000 0.462 78 N N 0.812 119.515 118.700 0.005 0.000 2.485 78 N HA 0.108 4.848 4.740 0.001 0.000 0.243 78 N C -2.161 173.223 175.510 -0.211 0.000 0.987 78 N CA -2.250 50.757 53.050 -0.072 0.000 0.940 78 N CB 1.717 40.165 38.487 -0.065 0.000 1.122 78 N HN -0.206 nan 8.380 nan 0.000 0.509 79 P HA -0.162 nan 4.420 nan 0.000 0.218 79 P C 1.495 178.541 177.300 -0.423 0.000 1.148 79 P CA 0.940 63.722 63.100 -0.530 0.000 0.822 79 P CB 0.230 31.291 31.700 -1.065 0.000 0.784 80 V N -2.465 117.253 119.914 -0.327 0.000 2.568 80 V HA -0.225 3.896 4.120 0.001 0.000 0.253 80 V C 1.377 177.344 176.094 -0.213 0.000 1.072 80 V CA 2.015 64.178 62.300 -0.228 0.000 1.084 80 V CB -1.782 29.948 31.823 -0.155 0.000 0.676 80 V HN 0.133 nan 8.190 nan 0.000 0.469 81 N N 0.182 118.746 118.700 -0.227 0.000 2.336 81 N HA 0.320 5.060 4.740 0.001 0.000 0.189 81 N C 0.158 175.490 175.510 -0.295 0.000 1.113 81 N CA -0.239 52.688 53.050 -0.205 0.000 0.858 81 N CB 0.070 38.468 38.487 -0.147 0.000 0.970 81 N HN 0.449 nan 8.380 nan 0.000 0.471 82 L N 2.110 123.046 121.223 -0.477 0.000 2.439 82 L HA 0.182 4.523 4.340 0.001 0.000 0.269 82 L C -1.467 174.998 176.870 -0.675 0.000 1.179 82 L CA -1.386 52.967 54.840 -0.812 0.000 0.828 82 L CB 0.395 41.522 42.059 -1.555 0.000 1.106 82 L HN -0.087 nan 8.230 nan 0.000 0.467 83 P HA -0.029 nan 4.420 nan 0.000 0.235 83 P C 0.595 178.022 177.300 0.212 0.000 1.725 83 P CA 0.148 63.180 63.100 -0.114 0.000 0.894 83 P CB -0.176 31.502 31.700 -0.037 0.000 1.704 84 W N 0.447 121.762 121.300 0.024 0.000 2.379 84 W HA -0.081 4.578 4.660 -0.001 0.000 0.307 84 W C 2.473 179.007 176.519 0.026 0.000 1.200 84 W CA 0.526 57.887 57.345 0.027 0.000 1.297 84 W CB -1.038 28.450 29.460 0.046 0.000 1.140 84 W HN 0.119 nan 8.180 nan 0.000 0.507 85 G N 0.841 109.803 108.800 0.271 0.000 2.433 85 G HA2 -0.282 3.678 3.960 0.001 0.000 0.216 85 G HA3 -0.282 3.678 3.960 0.001 0.000 0.216 85 G C 0.999 175.975 174.900 0.126 0.000 1.186 85 G CA 1.585 46.782 45.100 0.162 0.000 0.779 85 G HN 0.092 nan 8.290 nan 0.000 0.543 86 D N 0.508 120.972 120.400 0.107 0.000 2.158 86 D HA -0.099 4.541 4.640 0.001 0.000 0.197 86 D C 2.445 178.799 176.300 0.091 0.000 0.995 86 D CA 0.958 55.006 54.000 0.080 0.000 0.846 86 D CB -0.240 40.594 40.800 0.056 0.000 0.941 86 D HN 0.337 nan 8.370 nan 0.000 0.456 87 M N -1.069 118.613 119.600 0.135 0.000 2.541 87 M HA 0.133 4.613 4.480 0.001 0.000 0.252 87 M C 1.075 177.421 176.300 0.076 0.000 1.125 87 M CA 0.617 55.987 55.300 0.116 0.000 1.091 87 M CB 0.597 33.300 32.600 0.171 0.000 1.420 87 M HN 0.106 nan 8.290 nan 0.000 0.486 88 G N 1.695 110.547 108.800 0.086 0.000 2.147 88 G HA2 -0.198 3.763 3.960 0.001 0.000 0.244 88 G HA3 -0.198 3.763 3.960 0.001 0.000 0.244 88 G C -0.001 174.906 174.900 0.012 0.000 1.005 88 G CA -0.520 44.611 45.100 0.051 0.000 0.713 88 G HN 0.345 nan 8.290 nan 0.000 0.515 89 I N 1.327 121.905 120.570 0.012 0.000 2.742 89 I HA 0.052 4.222 4.170 0.001 0.000 0.287 89 I C 1.123 177.188 176.117 -0.086 0.000 1.186 89 I CA 0.223 61.455 61.300 -0.113 0.000 1.417 89 I CB 0.443 38.267 38.000 -0.294 0.000 1.377 89 I HN 0.132 nan 8.210 nan 0.000 0.556 90 D N 4.940 125.250 120.400 -0.150 0.000 2.197 90 D HA 0.042 4.683 4.640 0.001 0.000 0.212 90 D C 0.452 176.746 176.300 -0.009 0.000 0.963 90 D CA 1.056 54.985 54.000 -0.118 0.000 0.864 90 D CB 0.472 40.962 40.800 -0.518 0.000 1.009 90 D HN 0.294 nan 8.370 nan 0.000 0.479 91 L N 0.914 122.053 121.223 -0.139 0.000 2.438 91 L HA 0.348 4.688 4.340 0.001 0.000 0.270 91 L C -1.343 175.370 176.870 -0.261 0.000 0.972 91 L CA -0.688 54.090 54.840 -0.104 0.000 0.831 91 L CB 2.354 44.389 42.059 -0.040 0.000 1.273 91 L HN -0.340 nan 8.230 nan 0.000 0.405 92 V N 6.112 125.850 119.914 -0.294 0.000 2.394 92 V HA 0.415 4.536 4.120 0.001 0.000 0.282 92 V C 0.043 175.943 176.094 -0.322 0.000 1.031 92 V CA -0.546 61.491 62.300 -0.440 0.000 0.881 92 V CB 1.534 32.986 31.823 -0.618 0.000 0.982 92 V HN 0.491 nan 8.190 nan 0.000 0.451 93 I N 4.404 124.768 120.570 -0.344 0.000 2.281 93 I HA 0.266 4.436 4.170 0.001 0.000 0.293 93 I C 0.611 176.606 176.117 -0.203 0.000 1.085 93 I CA -0.332 60.767 61.300 -0.335 0.000 1.257 93 I CB 0.702 38.332 38.000 -0.617 0.000 1.430 93 I HN 0.574 nan 8.210 nan 0.000 0.489 94 E N 5.230 125.370 120.200 -0.100 0.000 2.029 94 E HA 0.279 4.630 4.350 0.001 0.000 0.276 94 E C 0.859 177.505 176.600 0.077 0.000 1.163 94 E CA -0.038 56.389 56.400 0.045 0.000 0.909 94 E CB 0.917 30.703 29.700 0.143 0.000 1.046 94 E HN 0.723 nan 8.360 nan 0.000 0.406 95 G N 2.224 111.080 108.800 0.094 0.000 3.993 95 G HA2 -0.044 3.917 3.960 0.001 0.000 0.294 95 G HA3 -0.044 3.917 3.960 0.001 0.000 0.294 95 G C 1.059 176.029 174.900 0.116 0.000 1.043 95 G CA 0.238 45.395 45.100 0.094 0.000 0.839 95 G HN 0.487 nan 8.290 nan 0.000 0.516 96 T N -3.659 110.985 114.554 0.150 0.000 3.054 96 T HA 0.299 4.649 4.350 0.001 0.000 0.259 96 T C 2.110 176.828 174.700 0.030 0.000 1.092 96 T CA 1.179 63.350 62.100 0.117 0.000 1.121 96 T CB 0.073 69.050 68.868 0.181 0.000 0.912 96 T HN 1.216 nan 8.240 nan 0.000 0.489 97 G N 0.719 109.536 108.800 0.028 0.000 2.184 97 G HA2 -0.318 3.642 3.960 0.001 0.000 0.264 97 G HA3 -0.318 3.642 3.960 0.001 0.000 0.264 97 G C 0.904 175.746 174.900 -0.096 0.000 0.975 97 G CA 0.769 45.859 45.100 -0.017 0.000 0.642 97 G HN 1.472 nan 8.290 nan 0.000 0.536 98 V N -4.149 115.636 119.914 -0.216 0.000 3.645 98 V HA 0.660 4.781 4.120 0.001 0.000 0.275 98 V C 0.795 176.510 176.094 -0.632 0.000 1.356 98 V CA 0.341 62.365 62.300 -0.459 0.000 1.051 98 V CB -0.140 31.284 31.823 -0.666 0.000 0.828 98 V HN 0.293 nan 8.190 nan 0.000 0.441 99 F N 2.206 122.192 119.950 0.060 0.000 2.438 99 F HA 0.576 5.104 4.527 0.002 0.000 0.315 99 F C 1.018 176.862 175.800 0.074 0.000 1.258 99 F CA -0.601 57.437 58.000 0.063 0.000 1.180 99 F CB 1.301 40.352 39.000 0.085 0.000 1.412 99 F HN 0.041 nan 8.300 nan 0.000 0.544 100 V N -2.832 117.163 119.914 0.134 0.000 3.621 100 V HA 0.213 4.334 4.120 0.001 0.000 0.285 100 V C 0.292 176.442 176.094 0.093 0.000 1.346 100 V CA -0.015 62.349 62.300 0.106 0.000 1.104 100 V CB -0.606 31.250 31.823 0.054 0.000 0.913 100 V HN 0.317 nan 8.190 nan 0.000 0.432 101 D N -0.485 119.975 120.400 0.101 0.000 2.442 101 D HA 0.328 4.968 4.640 0.001 0.000 0.254 101 D C 1.101 177.455 176.300 0.089 0.000 1.069 101 D CA -0.977 53.069 54.000 0.076 0.000 1.017 101 D CB 1.176 42.011 40.800 0.058 0.000 1.172 101 D HN -0.093 nan 8.370 nan 0.000 0.561 102 R N -0.325 120.214 120.500 0.065 0.000 2.081 102 R HA -0.126 4.214 4.340 0.001 0.000 0.235 102 R C 1.543 177.879 176.300 0.060 0.000 1.131 102 R CA 1.887 58.024 56.100 0.060 0.000 0.960 102 R CB -0.334 29.990 30.300 0.041 0.000 0.856 102 R HN 0.682 nan 8.270 nan 0.000 0.436 103 D N -0.516 119.917 120.400 0.055 0.000 2.144 103 D HA -0.109 4.532 4.640 0.001 0.000 0.200 103 D C 1.747 178.081 176.300 0.058 0.000 0.978 103 D CA 1.653 55.680 54.000 0.046 0.000 0.833 103 D CB -0.539 40.285 40.800 0.041 0.000 0.961 103 D HN 0.233 nan 8.370 nan 0.000 0.470 104 G N 0.669 109.540 108.800 0.119 0.000 2.404 104 G HA2 0.002 3.963 3.960 0.001 0.000 0.213 104 G HA3 0.002 3.963 3.960 0.001 0.000 0.213 104 G C 1.860 176.827 174.900 0.111 0.000 1.189 104 G CA 1.336 46.570 45.100 0.223 0.000 0.796 104 G HN 0.495 nan 8.290 nan 0.000 0.532 105 A N 0.834 123.757 122.820 0.171 0.000 2.015 105 A HA 0.197 4.517 4.320 0.001 0.000 0.219 105 A C 2.609 180.261 177.584 0.114 0.000 1.163 105 A CA 1.877 54.030 52.037 0.194 0.000 0.646 105 A CB -0.871 18.254 19.000 0.209 0.000 0.806 105 A HN 0.523 nan 8.150 nan 0.000 0.448 106 G N -0.170 108.664 108.800 0.058 0.000 2.470 106 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 106 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 106 G C 1.525 176.416 174.900 -0.015 0.000 1.121 106 G CA 0.949 46.073 45.100 0.039 0.000 0.766 106 G HN 0.608 nan 8.290 nan 0.000 0.553 107 K N -0.253 120.065 120.400 -0.136 0.000 2.211 107 K HA -0.099 4.222 4.320 0.001 0.000 0.204 107 K C 2.082 178.553 176.600 -0.214 0.000 1.047 107 K CA 0.970 57.113 56.287 -0.241 0.000 0.935 107 K CB -0.189 32.044 32.500 -0.444 0.000 0.728 107 K HN 0.353 nan 8.250 nan 0.000 0.452 108 H N 0.691 119.756 119.070 -0.008 0.000 2.423 108 H HA -0.032 4.525 4.556 0.001 0.000 0.297 108 H C 2.129 177.571 175.328 0.190 0.000 1.075 108 H CA 1.029 57.176 56.048 0.164 0.000 1.342 108 H CB -0.059 29.844 29.762 0.235 0.000 1.395 108 H HN 0.145 nan 8.280 nan 0.000 0.530 109 L N 0.335 121.683 121.223 0.208 0.000 2.093 109 L HA -0.161 4.179 4.340 0.001 0.000 0.208 109 L C 2.757 179.687 176.870 0.100 0.000 1.085 109 L CA 0.958 55.887 54.840 0.148 0.000 0.755 109 L CB -0.465 41.652 42.059 0.097 0.000 0.904 109 L HN 0.205 nan 8.230 nan 0.000 0.435 110 Q N 0.536 120.364 119.800 0.046 0.000 2.096 110 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 110 Q C 2.180 178.191 176.000 0.017 0.000 0.982 110 Q CA 1.966 57.775 55.803 0.010 0.000 0.850 110 Q CB -0.115 28.599 28.738 -0.039 0.000 0.901 110 Q HN 0.535 nan 8.270 nan 0.000 0.422 111 A N -0.961 121.871 122.820 0.020 0.000 2.209 111 A HA 0.176 4.496 4.320 0.001 0.000 0.212 111 A C 1.481 179.133 177.584 0.112 0.000 1.158 111 A CA 1.157 53.191 52.037 -0.005 0.000 0.742 111 A CB -0.305 18.605 19.000 -0.150 0.000 0.790 111 A HN 0.668 nan 8.150 nan 0.000 0.472 112 G N -2.532 106.372 108.800 0.172 0.000 2.231 112 G HA2 0.170 4.130 3.960 0.001 0.000 0.206 112 G HA3 0.170 4.130 3.960 0.001 0.000 0.206 112 G C 0.442 175.487 174.900 0.242 0.000 0.996 112 G CA 0.054 45.270 45.100 0.193 0.000 0.645 112 G HN 1.494 nan 8.290 nan 0.000 0.498 113 A N 0.407 123.424 122.820 0.329 0.000 2.462 113 A HA 0.645 4.965 4.320 0.001 0.000 0.243 113 A C 1.254 178.937 177.584 0.165 0.000 1.076 113 A CA 1.163 53.322 52.037 0.203 0.000 0.773 113 A CB 0.331 19.419 19.000 0.145 0.000 1.010 113 A HN 0.382 nan 8.150 nan 0.000 0.493 114 K N 0.350 120.851 120.400 0.167 0.000 2.186 114 K HA 0.041 4.362 4.320 0.001 0.000 0.202 114 K C 0.657 177.358 176.600 0.170 0.000 1.052 114 K CA 1.068 57.482 56.287 0.211 0.000 0.965 114 K CB 0.145 32.883 32.500 0.396 0.000 0.746 114 K HN 0.651 nan 8.250 nan 0.000 0.457 115 K N 0.405 120.912 120.400 0.179 0.000 2.551 115 K HA 0.333 4.653 4.320 0.001 0.000 0.269 115 K C -1.841 174.805 176.600 0.077 0.000 0.949 115 K CA -0.608 55.759 56.287 0.133 0.000 0.849 115 K CB 2.421 35.050 32.500 0.214 0.000 1.411 115 K HN -0.255 nan 8.250 nan 0.000 0.432 116 V N 3.685 123.642 119.914 0.071 0.000 2.588 116 V HA 0.473 4.594 4.120 0.001 0.000 0.304 116 V C -0.805 175.315 176.094 0.043 0.000 1.042 116 V CA -0.914 61.407 62.300 0.036 0.000 0.877 116 V CB 1.633 33.514 31.823 0.096 0.000 0.996 116 V HN 0.681 nan 8.190 nan 0.000 0.425 117 L N 6.020 127.238 121.223 -0.008 0.000 2.342 117 L HA 0.622 4.963 4.340 0.001 0.000 0.276 117 L C -0.718 176.154 176.870 0.004 0.000 0.997 117 L CA -0.441 54.400 54.840 0.002 0.000 0.838 117 L CB 1.038 43.068 42.059 -0.049 0.000 1.224 117 L HN 0.582 nan 8.230 nan 0.000 0.416 118 I N 3.801 124.407 120.570 0.061 0.000 2.416 118 I HA 0.072 4.242 4.170 0.001 0.000 0.288 118 I C 1.128 177.309 176.117 0.107 0.000 1.051 118 I CA -0.147 61.205 61.300 0.087 0.000 1.375 118 I CB 1.481 39.545 38.000 0.107 0.000 1.407 118 I HN 0.607 nan 8.210 nan 0.000 0.516 119 T N 3.279 117.906 114.554 0.122 0.000 3.820 119 T HA 0.623 4.973 4.350 0.001 0.000 0.224 119 T C 0.045 174.894 174.700 0.249 0.000 0.869 119 T CA -0.306 61.946 62.100 0.253 0.000 0.932 119 T CB -0.442 68.572 68.868 0.243 0.000 1.259 119 T HN 0.770 nan 8.240 nan 0.000 0.676 120 A N 0.971 123.906 122.820 0.192 0.000 2.490 120 A HA 0.721 5.041 4.320 0.001 0.000 0.292 120 A C -3.039 174.598 177.584 0.087 0.000 1.047 120 A CA -1.474 50.619 52.037 0.093 0.000 0.632 120 A CB 0.144 19.166 19.000 0.036 0.000 1.323 120 A HN 0.250 nan 8.150 nan 0.000 0.448 121 P HA 0.312 nan 4.420 nan 0.000 0.321 121 P C -0.854 176.467 177.300 0.035 0.000 1.338 121 P CA 0.148 63.269 63.100 0.035 0.000 0.764 121 P CB 0.279 31.987 31.700 0.014 0.000 1.641 122 K N -0.572 119.843 120.400 0.026 0.000 2.468 122 K HA 0.594 4.914 4.320 0.001 0.000 0.252 122 K C 0.213 176.822 176.600 0.016 0.000 0.932 122 K CA -0.178 56.119 56.287 0.017 0.000 0.794 122 K CB 1.483 33.994 32.500 0.018 0.000 1.241 122 K HN 0.833 nan 8.250 nan 0.000 0.428 123 G N 2.244 111.049 108.800 0.007 0.000 2.527 123 G HA2 -0.263 3.698 3.960 0.001 0.000 0.227 123 G HA3 -0.263 3.698 3.960 0.001 0.000 0.227 123 G C -0.883 174.017 174.900 0.000 0.000 1.291 123 G CA -0.135 44.968 45.100 0.006 0.000 0.904 123 G HN 0.596 nan 8.290 nan 0.000 0.577 124 D N 0.906 121.307 120.400 0.002 0.000 2.551 124 D HA 0.494 5.135 4.640 0.001 0.000 0.223 124 D C 0.327 176.627 176.300 0.000 0.000 1.144 124 D CA 0.086 54.084 54.000 -0.004 0.000 1.025 124 D CB -0.606 40.192 40.800 -0.003 0.000 1.085 124 D HN 0.530 nan 8.370 nan 0.000 0.506 125 I N 3.369 123.935 120.570 -0.006 0.000 2.439 125 I HA 0.274 4.444 4.170 0.001 0.000 0.285 125 I C -2.093 174.001 176.117 -0.038 0.000 1.021 125 I CA -2.428 58.874 61.300 0.002 0.000 1.091 125 I CB 2.092 40.107 38.000 0.024 0.000 1.242 125 I HN 0.075 nan 8.210 nan 0.000 0.439 126 P HA -0.017 nan 4.420 nan 0.000 0.258 126 P C -0.697 176.394 177.300 -0.348 0.000 1.172 126 P CA 0.497 63.481 63.100 -0.192 0.000 0.762 126 P CB 0.259 31.967 31.700 0.013 0.000 0.764 127 T N 3.821 118.069 114.554 -0.511 0.000 2.823 127 T HA 0.519 4.870 4.350 0.001 0.000 0.279 127 T C -0.674 173.650 174.700 -0.626 0.000 0.998 127 T CA -0.146 61.726 62.100 -0.380 0.000 0.994 127 T CB 0.422 69.184 68.868 -0.176 0.000 0.960 127 T HN 0.126 nan 8.240 nan 0.000 0.448 128 Y N 0.538 120.861 120.300 0.039 0.000 2.512 128 Y HA 0.628 5.179 4.550 0.001 0.000 0.348 128 Y C -0.448 175.458 175.900 0.009 0.000 0.990 128 Y CA -1.191 56.925 58.100 0.028 0.000 1.033 128 Y CB 1.842 40.320 38.460 0.030 0.000 1.259 128 Y HN 0.304 nan 8.280 nan 0.000 0.461 129 V N 3.363 123.374 119.914 0.161 0.000 2.443 129 V HA 0.295 4.416 4.120 0.001 0.000 0.293 129 V C -0.625 175.508 176.094 0.065 0.000 1.021 129 V CA -1.056 61.292 62.300 0.080 0.000 0.848 129 V CB 1.658 33.507 31.823 0.044 0.000 0.998 129 V HN 0.593 nan 8.190 nan 0.000 0.424 130 V N 5.114 125.045 119.914 0.028 0.000 2.540 130 V HA 0.423 4.543 4.120 0.001 0.000 0.297 130 V C 1.452 177.556 176.094 0.016 0.000 1.024 130 V CA 1.774 64.079 62.300 0.010 0.000 1.105 130 V CB 0.304 32.113 31.823 -0.025 0.000 0.938 130 V HN 1.294 nan 8.190 nan 0.000 0.482 131 G N 3.571 112.385 108.800 0.023 0.000 2.195 131 G HA2 -0.206 3.754 3.960 0.001 0.000 0.224 131 G HA3 -0.206 3.754 3.960 0.001 0.000 0.224 131 G C 0.343 175.262 174.900 0.033 0.000 0.990 131 G CA 0.221 45.337 45.100 0.027 0.000 0.639 131 G HN 0.641 nan 8.290 nan 0.000 0.514 132 V N 0.294 120.231 119.914 0.038 0.000 2.996 132 V HA 0.261 4.382 4.120 0.001 0.000 0.235 132 V C 1.396 177.522 176.094 0.055 0.000 1.205 132 V CA 1.889 64.211 62.300 0.037 0.000 1.225 132 V CB 0.410 32.248 31.823 0.024 0.000 0.995 132 V HN 0.765 nan 8.190 nan 0.000 0.484 133 N N -0.176 118.578 118.700 0.090 0.000 2.193 133 N HA -0.019 4.721 4.740 0.001 0.000 0.236 133 N C 1.263 176.898 175.510 0.208 0.000 1.347 133 N CA 0.339 53.469 53.050 0.133 0.000 0.812 133 N CB 0.236 38.803 38.487 0.134 0.000 1.297 133 N HN 0.314 nan 8.380 nan 0.000 0.499 134 E N 1.939 122.222 120.200 0.139 0.000 2.209 134 E HA -0.240 4.110 4.350 0.001 0.000 0.196 134 E C 0.850 177.459 176.600 0.014 0.000 0.993 134 E CA 1.265 57.699 56.400 0.056 0.000 0.819 134 E CB -0.289 29.405 29.700 -0.011 0.000 0.745 134 E HN 0.598 nan 8.360 nan 0.000 0.477 135 E N 0.407 120.637 120.200 0.050 0.000 2.396 135 E HA -0.077 4.274 4.350 0.001 0.000 0.200 135 E C 1.751 178.382 176.600 0.052 0.000 1.023 135 E CA 0.788 57.213 56.400 0.041 0.000 0.857 135 E CB -0.238 29.485 29.700 0.038 0.000 0.775 135 E HN 0.533 nan 8.360 nan 0.000 0.525 136 G N 0.129 108.992 108.800 0.104 0.000 2.880 136 G HA2 -0.153 3.807 3.960 0.001 0.000 0.209 136 G HA3 -0.153 3.807 3.960 0.001 0.000 0.209 136 G C 0.166 175.135 174.900 0.116 0.000 1.157 136 G CA -0.378 44.814 45.100 0.153 0.000 0.779 136 G HN 0.196 nan 8.290 nan 0.000 0.539 137 Y N 3.073 123.211 120.300 -0.270 0.000 2.511 137 Y HA 0.401 4.951 4.550 0.001 0.000 0.332 137 Y C 0.473 176.273 175.900 -0.166 0.000 1.177 137 Y CA -0.238 57.571 58.100 -0.485 0.000 1.422 137 Y CB 0.777 38.774 38.460 -0.771 0.000 1.271 137 Y HN 0.040 nan 8.280 nan 0.000 0.550 138 T N 1.557 115.524 114.554 -0.978 0.000 2.906 138 T HA 0.167 4.517 4.350 0.001 0.000 0.295 138 T C 0.290 174.405 174.700 -0.975 0.000 1.061 138 T CA -0.661 60.999 62.100 -0.733 0.000 1.000 138 T CB 1.163 69.833 68.868 -0.331 0.000 1.103 138 T HN 0.818 nan 8.240 nan 0.000 0.486 139 H N 2.038 120.719 119.070 -0.648 0.000 2.518 139 H HA 0.125 4.681 4.556 0.001 0.000 0.292 139 H C 2.074 177.177 175.328 -0.375 0.000 1.068 139 H CA 1.890 57.647 56.048 -0.486 0.000 1.275 139 H CB -0.404 29.128 29.762 -0.384 0.000 1.375 139 H HN 0.799 nan 8.280 nan 0.000 0.563 140 A N -0.110 122.481 122.820 -0.382 0.000 2.121 140 A HA -0.074 4.247 4.320 0.001 0.000 0.218 140 A C 0.679 178.108 177.584 -0.259 0.000 1.154 140 A CA 0.764 52.620 52.037 -0.301 0.000 0.679 140 A CB -0.074 18.820 19.000 -0.176 0.000 0.795 140 A HN 0.386 nan 8.150 nan 0.000 0.458 141 D N 0.824 121.076 120.400 -0.247 0.000 2.346 141 D HA 0.142 4.783 4.640 0.001 0.000 0.260 141 D C 1.421 177.681 176.300 -0.067 0.000 1.252 141 D CA 0.973 54.924 54.000 -0.082 0.000 0.895 141 D CB 1.163 42.004 40.800 0.068 0.000 1.097 141 D HN 0.449 nan 8.370 nan 0.000 0.489 142 T N -0.059 114.464 114.554 -0.051 0.000 3.043 142 T HA 0.090 4.440 4.350 0.001 0.000 0.263 142 T C 1.053 175.778 174.700 0.043 0.000 1.094 142 T CA 0.368 62.449 62.100 -0.032 0.000 1.127 142 T CB 0.347 69.200 68.868 -0.025 0.000 0.905 142 T HN 0.308 nan 8.240 nan 0.000 0.490 143 I N 2.130 122.741 120.570 0.069 0.000 2.512 143 I HA 0.532 4.702 4.170 0.001 0.000 0.287 143 I C -0.780 175.413 176.117 0.126 0.000 1.069 143 I CA -1.438 59.920 61.300 0.096 0.000 1.056 143 I CB 2.244 40.296 38.000 0.086 0.000 1.229 143 I HN 0.252 nan 8.210 nan 0.000 0.429 144 I N 1.831 122.491 120.570 0.150 0.000 3.002 144 I HA 0.786 4.957 4.170 0.001 0.000 0.310 144 I C -0.627 175.574 176.117 0.139 0.000 1.087 144 I CA -0.625 60.793 61.300 0.196 0.000 1.017 144 I CB 2.339 40.538 38.000 0.332 0.000 1.226 144 I HN 0.488 nan 8.210 nan 0.000 0.443 145 S N 1.776 117.551 115.700 0.125 0.000 2.500 145 S HA 0.383 4.854 4.470 0.001 0.000 0.301 145 S C -0.189 174.480 174.600 0.116 0.000 1.092 145 S CA -0.620 57.640 58.200 0.099 0.000 1.030 145 S CB 1.366 64.601 63.200 0.059 0.000 1.031 145 S HN 0.786 nan 8.310 nan 0.000 0.483 146 N N 3.225 122.003 118.700 0.129 0.000 2.322 146 N HA 0.438 5.178 4.740 0.001 0.000 0.216 146 N C 0.483 176.114 175.510 0.201 0.000 1.144 146 N CA 0.739 53.860 53.050 0.118 0.000 0.830 146 N CB -0.205 38.284 38.487 0.004 0.000 1.034 146 N HN 1.050 nan 8.380 nan 0.000 0.484 147 A N -0.795 122.127 122.820 0.169 0.000 6.500 147 A HA -0.169 4.152 4.320 0.001 0.000 0.250 147 A C 0.446 178.165 177.584 0.225 0.000 2.143 147 A CA 0.582 52.709 52.037 0.151 0.000 0.705 147 A CB -2.003 17.062 19.000 0.108 0.000 1.015 147 A HN 0.794 nan 8.150 nan 0.000 0.374 148 S N -1.358 114.411 115.700 0.115 0.000 2.707 148 S HA 0.476 4.947 4.470 0.001 0.000 0.276 148 S C 1.543 176.177 174.600 0.056 0.000 1.179 148 S CA 0.123 58.324 58.200 0.002 0.000 0.992 148 S CB 0.793 63.984 63.200 -0.016 0.000 1.030 148 S HN 2.315 nan 8.310 nan 0.000 0.554 149 C N -0.322 118.927 119.300 -0.084 0.000 2.429 149 C HA -0.001 4.460 4.460 0.001 0.000 0.277 149 C C 2.581 177.669 174.990 0.163 0.000 1.262 149 C CA 1.075 60.196 59.018 0.172 0.000 1.733 149 C CB -2.286 25.598 27.740 0.240 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.287 115.932 114.554 0.151 0.000 2.788 150 T HA -0.111 4.239 4.350 0.001 0.000 0.268 150 T C 1.860 176.470 174.700 -0.149 0.000 1.044 150 T CA 2.276 64.341 62.100 -0.059 0.000 1.139 150 T CB -0.552 68.384 68.868 0.113 0.000 0.867 150 T HN 0.708 nan 8.240 nan 0.000 0.454 151 T N 1.849 116.376 114.554 -0.045 0.000 2.867 151 T HA -0.047 4.303 4.350 0.001 0.000 0.268 151 T C 1.896 176.559 174.700 -0.062 0.000 1.057 151 T CA 1.016 63.083 62.100 -0.055 0.000 1.136 151 T CB -0.333 68.532 68.868 -0.005 0.000 0.874 151 T HN 0.373 nan 8.240 nan 0.000 0.466 152 N N -0.011 118.689 118.700 -0.000 0.000 2.396 152 N HA -0.019 4.721 4.740 0.001 0.000 0.180 152 N C 1.903 177.378 175.510 -0.058 0.000 1.028 152 N CA 0.523 53.584 53.050 0.019 0.000 0.893 152 N CB -0.209 38.361 38.487 0.138 0.000 0.967 152 N HN 0.401 nan 8.380 nan 0.000 0.440 153 C N -0.702 118.476 119.300 -0.203 0.000 2.492 153 C HA 0.231 4.692 4.460 0.001 0.000 0.279 153 C C 2.275 177.171 174.990 -0.157 0.000 1.335 153 C CA 0.004 58.860 59.018 -0.271 0.000 1.734 153 C CB -0.977 26.230 27.740 -0.888 0.000 2.027 153 C HN 0.392 nan 8.230 nan 0.000 0.496 154 L N 2.028 123.083 121.223 -0.279 0.000 2.034 154 L HA 0.241 4.582 4.340 0.001 0.000 0.203 154 L C 2.804 179.313 176.870 -0.601 0.000 1.074 154 L CA 2.371 56.909 54.840 -0.504 0.000 0.748 154 L CB -1.152 40.692 42.059 -0.359 0.000 0.905 154 L HN 0.350 nan 8.230 nan 0.000 0.439 155 A N 0.257 122.893 122.820 -0.307 0.000 1.896 155 A HA -0.232 4.089 4.320 0.001 0.000 0.220 155 A C 0.075 177.556 177.584 -0.171 0.000 1.206 155 A CA 2.578 54.490 52.037 -0.208 0.000 0.647 155 A CB -2.274 16.663 19.000 -0.105 0.000 0.828 155 A HN 0.422 nan 8.150 nan 0.000 0.455 156 P HA -0.184 nan 4.420 nan 0.000 0.215 156 P C 1.430 178.762 177.300 0.053 0.000 1.157 156 P CA 1.744 64.841 63.100 -0.005 0.000 0.874 156 P CB -0.247 31.476 31.700 0.037 0.000 0.790 157 F N -2.719 117.202 119.950 -0.049 0.000 2.664 157 F HA 0.121 4.649 4.527 0.001 0.000 0.296 157 F C 1.581 177.470 175.800 0.147 0.000 1.125 157 F CA 0.276 58.270 58.000 -0.010 0.000 1.444 157 F CB -1.480 37.273 39.000 -0.413 0.000 1.114 157 F HN -0.312 nan 8.300 nan 0.000 0.576 158 V N 1.326 121.032 119.914 -0.347 0.000 2.453 158 V HA -0.223 3.898 4.120 0.001 0.000 0.247 158 V C 2.676 178.770 176.094 -0.000 0.000 1.048 158 V CA 2.073 64.258 62.300 -0.192 0.000 1.049 158 V CB -0.607 31.032 31.823 -0.308 0.000 0.672 158 V HN 0.440 nan 8.190 nan 0.000 0.457 159 K N -0.019 120.379 120.400 -0.003 0.000 2.097 159 K HA -0.147 4.173 4.320 0.001 0.000 0.206 159 K C 1.984 178.633 176.600 0.081 0.000 1.049 159 K CA 1.543 57.849 56.287 0.031 0.000 0.933 159 K CB -0.078 32.436 32.500 0.024 0.000 0.717 159 K HN 0.347 nan 8.250 nan 0.000 0.442 160 V N 1.578 121.593 119.914 0.168 0.000 2.453 160 V HA -0.213 3.908 4.120 0.001 0.000 0.247 160 V C 2.277 178.466 176.094 0.158 0.000 1.048 160 V CA 1.344 63.757 62.300 0.189 0.000 1.049 160 V CB -0.313 31.732 31.823 0.369 0.000 0.672 160 V HN 0.306 nan 8.190 nan 0.000 0.457 161 L N -0.005 121.384 121.223 0.276 0.000 2.017 161 L HA -0.198 4.143 4.340 0.001 0.000 0.208 161 L C 2.427 179.414 176.870 0.196 0.000 1.073 161 L CA 2.061 57.085 54.840 0.307 0.000 0.745 161 L CB -0.615 41.647 42.059 0.339 0.000 0.894 161 L HN 0.371 nan 8.230 nan 0.000 0.432 162 D N -0.518 119.949 120.400 0.111 0.000 2.117 162 D HA -0.254 4.387 4.640 0.001 0.000 0.197 162 D C 2.137 178.442 176.300 0.008 0.000 0.987 162 D CA 1.358 55.393 54.000 0.058 0.000 0.829 162 D CB 0.112 40.930 40.800 0.031 0.000 0.961 162 D HN 0.241 nan 8.370 nan 0.000 0.460 163 Q N 0.343 120.132 119.800 -0.019 0.000 2.046 163 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 163 Q C 1.904 177.805 176.000 -0.165 0.000 0.975 163 Q CA 1.749 57.511 55.803 -0.068 0.000 0.836 163 Q CB -0.160 28.546 28.738 -0.053 0.000 0.896 163 Q HN -0.017 nan 8.270 nan 0.000 0.428 164 K N -1.261 118.959 120.400 -0.301 0.000 2.167 164 K HA 0.064 4.385 4.320 0.001 0.000 0.203 164 K C 0.837 176.860 176.600 -0.961 0.000 1.052 164 K CA 1.140 57.002 56.287 -0.707 0.000 0.956 164 K CB 0.169 32.022 32.500 -1.078 0.000 0.735 164 K HN 0.320 nan 8.250 nan 0.000 0.451 165 F N -1.685 118.239 119.950 -0.042 0.000 2.819 165 F HA 0.354 4.881 4.527 0.001 0.000 0.325 165 F C 0.454 176.243 175.800 -0.018 0.000 1.041 165 F CA -0.064 57.914 58.000 -0.038 0.000 1.184 165 F CB 0.689 39.658 39.000 -0.052 0.000 1.019 165 F HN -0.069 nan 8.300 nan 0.000 0.590 166 G N 2.573 111.446 108.800 0.122 0.000 3.429 166 G HA2 -0.221 3.740 3.960 0.001 0.000 0.605 166 G HA3 -0.221 3.740 3.960 0.001 0.000 0.605 166 G C -0.621 174.333 174.900 0.090 0.000 0.973 166 G CA -0.779 44.367 45.100 0.077 0.000 0.774 166 G HN 0.218 nan 8.290 nan 0.000 0.422 167 I N 3.410 124.021 120.570 0.069 0.000 2.337 167 I HA 0.226 4.396 4.170 0.001 0.000 0.291 167 I C 1.776 177.913 176.117 0.035 0.000 1.046 167 I CA -0.703 60.630 61.300 0.056 0.000 1.324 167 I CB 0.909 38.937 38.000 0.045 0.000 1.409 167 I HN 0.502 nan 8.210 nan 0.000 0.494 168 I N 5.974 126.562 120.570 0.031 0.000 2.400 168 I HA -0.052 4.119 4.170 0.001 0.000 0.248 168 I C 0.861 176.986 176.117 0.014 0.000 1.109 168 I CA 0.938 62.251 61.300 0.021 0.000 1.425 168 I CB -0.121 37.891 38.000 0.019 0.000 1.094 168 I HN 0.622 nan 8.210 nan 0.000 0.425 169 K N 0.382 120.791 120.400 0.014 0.000 2.736 169 K HA 0.576 4.896 4.320 0.001 0.000 0.290 169 K C -1.122 175.484 176.600 0.010 0.000 1.033 169 K CA -0.684 55.608 56.287 0.008 0.000 0.852 169 K CB 1.504 34.007 32.500 0.006 0.000 1.494 169 K HN 0.016 nan 8.250 nan 0.000 0.378 170 G N -0.149 108.654 108.800 0.005 0.000 2.523 170 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 170 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 170 G C -1.802 173.099 174.900 0.002 0.000 1.450 170 G CA -0.197 44.907 45.100 0.007 0.000 0.790 170 G HN 0.655 nan 8.290 nan 0.000 0.496 171 T N -1.230 113.327 114.554 0.005 0.000 2.906 171 T HA 0.747 5.098 4.350 0.001 0.000 0.295 171 T C -0.629 174.074 174.700 0.006 0.000 1.075 171 T CA -0.346 61.755 62.100 0.002 0.000 1.005 171 T CB 1.511 70.381 68.868 0.003 0.000 1.136 171 T HN 1.402 nan 8.240 nan 0.000 0.498 172 M N 1.025 120.627 119.600 0.003 0.000 2.531 172 M HA 0.795 5.275 4.480 0.001 0.000 0.286 172 M C -1.415 174.892 176.300 0.011 0.000 1.232 172 M CA -0.253 55.052 55.300 0.009 0.000 0.877 172 M CB 2.055 34.655 32.600 -0.001 0.000 1.726 172 M HN 0.375 nan 8.290 nan 0.000 0.463 173 T N 1.053 115.617 114.554 0.017 0.000 2.971 173 T HA 0.626 4.976 4.350 0.001 0.000 0.304 173 T C -1.382 173.339 174.700 0.035 0.000 1.038 173 T CA -0.606 61.507 62.100 0.020 0.000 1.007 173 T CB 1.739 70.612 68.868 0.009 0.000 1.055 173 T HN 0.862 nan 8.240 nan 0.000 0.451 174 T N 2.049 116.643 114.554 0.066 0.000 2.786 174 T HA 0.444 4.794 4.350 0.001 0.000 0.283 174 T C -0.235 174.529 174.700 0.106 0.000 0.992 174 T CA -0.396 61.773 62.100 0.115 0.000 0.954 174 T CB 0.544 69.549 68.868 0.228 0.000 0.934 174 T HN 0.471 nan 8.240 nan 0.000 0.440 175 T N 6.168 120.753 114.554 0.051 0.000 2.863 175 T HA 0.200 4.550 4.350 0.001 0.000 0.299 175 T C -0.316 174.404 174.700 0.034 0.000 0.973 175 T CA -0.294 61.826 62.100 0.034 0.000 0.994 175 T CB -0.503 68.354 68.868 -0.018 0.000 0.961 175 T HN 0.546 nan 8.240 nan 0.000 0.552 176 H N 2.042 121.103 119.070 -0.015 0.000 2.458 176 H HA 0.379 4.936 4.556 0.001 0.000 0.330 176 H C 0.137 175.430 175.328 -0.057 0.000 1.111 176 H CA -0.379 55.642 56.048 -0.046 0.000 1.245 176 H CB 1.260 31.021 29.762 -0.002 0.000 1.456 176 H HN 0.411 nan 8.280 nan 0.000 0.488 177 S N 3.710 119.348 115.700 -0.103 0.000 2.568 177 S HA 0.026 4.497 4.470 0.001 0.000 0.282 177 S C -0.391 174.279 174.600 0.118 0.000 1.338 177 S CA -0.377 57.758 58.200 -0.108 0.000 1.045 177 S CB -0.059 62.975 63.200 -0.277 0.000 0.873 177 S HN 0.481 nan 8.310 nan 0.000 0.516 178 Y N 0.697 121.063 120.300 0.109 0.000 2.426 178 Y HA 0.507 5.058 4.550 0.001 0.000 0.344 178 Y C 0.707 176.657 175.900 0.083 0.000 1.256 178 Y CA -0.943 57.206 58.100 0.082 0.000 1.451 178 Y CB -0.445 38.039 38.460 0.040 0.000 1.342 178 Y HN 0.576 nan 8.280 nan 0.000 0.600 179 T N -2.315 112.419 114.554 0.300 0.000 2.901 179 T HA 0.497 4.848 4.350 0.001 0.000 0.293 179 T C 1.004 175.802 174.700 0.162 0.000 1.084 179 T CA -0.567 61.652 62.100 0.199 0.000 1.008 179 T CB 1.314 70.244 68.868 0.102 0.000 1.170 179 T HN 0.969 nan 8.240 nan 0.000 0.509 180 G N -0.008 108.866 108.800 0.123 0.000 2.568 180 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 180 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 180 G C 0.919 175.862 174.900 0.073 0.000 1.104 180 G CA 1.120 46.273 45.100 0.088 0.000 0.738 180 G HN 0.911 nan 8.290 nan 0.000 0.574 181 D N -0.708 119.740 120.400 0.079 0.000 2.317 181 D HA 0.026 4.666 4.640 0.001 0.000 0.211 181 D C 1.580 177.973 176.300 0.155 0.000 0.966 181 D CA 0.283 54.347 54.000 0.108 0.000 0.876 181 D CB 0.112 40.974 40.800 0.102 0.000 0.927 181 D HN 0.386 nan 8.370 nan 0.000 0.519 182 Q N -0.006 119.842 119.800 0.081 0.000 2.249 182 Q HA 0.340 4.681 4.340 0.001 0.000 0.226 182 Q C -0.212 175.805 176.000 0.030 0.000 0.983 182 Q CA -0.668 55.152 55.803 0.028 0.000 0.930 182 Q CB 0.985 29.719 28.738 -0.007 0.000 1.193 182 Q HN -0.018 nan 8.270 nan 0.000 0.508 183 R N 1.136 121.638 120.500 0.004 0.000 2.428 183 R HA 0.137 4.478 4.340 0.001 0.000 0.294 183 R C 0.734 176.995 176.300 -0.065 0.000 1.000 183 R CA -0.416 55.682 56.100 -0.004 0.000 0.960 183 R CB 0.788 31.102 30.300 0.023 0.000 1.076 183 R HN 0.567 nan 8.270 nan 0.000 0.475 184 L N 2.273 123.455 121.223 -0.068 0.000 2.027 184 L HA 0.058 4.398 4.340 0.001 0.000 0.206 184 L C 0.286 177.109 176.870 -0.078 0.000 1.074 184 L CA 1.971 56.751 54.840 -0.100 0.000 0.745 184 L CB -0.003 42.013 42.059 -0.072 0.000 0.898 184 L HN 0.426 nan 8.230 nan 0.000 0.433 185 L N -0.444 120.751 121.223 -0.046 0.000 2.354 185 L HA 0.324 4.664 4.340 0.001 0.000 0.264 185 L C -0.752 176.105 176.870 -0.022 0.000 1.008 185 L CA -1.312 53.508 54.840 -0.034 0.000 0.819 185 L CB 1.546 43.590 42.059 -0.025 0.000 1.339 185 L HN -0.159 nan 8.230 nan 0.000 0.420 186 D N 2.422 122.810 120.400 -0.020 0.000 2.793 186 D HA 0.275 4.916 4.640 0.001 0.000 0.230 186 D C -0.106 176.193 176.300 -0.001 0.000 1.139 186 D CA 0.888 54.881 54.000 -0.011 0.000 0.838 186 D CB 0.545 41.339 40.800 -0.010 0.000 1.149 186 D HN 0.659 nan 8.370 nan 0.000 0.526 187 A N 1.886 124.712 122.820 0.010 0.000 2.581 187 A HA 0.631 4.952 4.320 0.001 0.000 0.290 187 A C 0.086 177.695 177.584 0.042 0.000 1.119 187 A CA -0.784 51.265 52.037 0.019 0.000 0.670 187 A CB 0.726 19.736 19.000 0.016 0.000 1.280 187 A HN 0.376 nan 8.150 nan 0.000 0.425 191 R N 1.486 122.050 120.500 0.107 0.000 2.096 191 R HA -0.065 4.275 4.340 0.001 0.000 0.235 191 R C 0.144 176.561 176.300 0.196 0.000 1.127 191 R CA 1.427 57.596 56.100 0.115 0.000 0.968 191 R CB 0.050 30.365 30.300 0.026 0.000 0.861 191 R HN 0.221 nan 8.270 nan 0.000 0.440 192 D N 1.334 121.974 120.400 0.400 0.000 2.393 192 D HA 0.066 4.707 4.640 0.001 0.000 0.232 192 D C 1.029 177.321 176.300 -0.014 0.000 1.192 192 D CA -0.216 53.842 54.000 0.097 0.000 0.882 192 D CB 0.920 41.697 40.800 -0.038 0.000 1.038 192 D HN 0.205 nan 8.370 nan 0.000 0.499 193 L N 3.291 124.517 121.223 0.006 0.000 2.351 193 L HA -0.172 4.169 4.340 0.001 0.000 0.220 193 L C 2.345 179.186 176.870 -0.048 0.000 1.127 193 L CA 0.893 55.727 54.840 -0.010 0.000 0.786 193 L CB -0.130 41.928 42.059 -0.000 0.000 0.914 193 L HN 0.304 nan 8.230 nan 0.000 0.443 194 R N -0.469 119.983 120.500 -0.080 0.000 2.128 194 R HA 0.039 4.379 4.340 0.001 0.000 0.211 194 R C 2.124 178.338 176.300 -0.143 0.000 1.067 194 R CA 0.265 56.314 56.100 -0.085 0.000 1.010 194 R CB -0.120 30.139 30.300 -0.068 0.000 0.922 194 R HN 0.298 nan 8.270 nan 0.000 0.457 195 R N 0.826 121.165 120.500 -0.269 0.000 2.285 195 R HA 0.050 4.391 4.340 0.001 0.000 0.213 195 R C 1.816 177.901 176.300 -0.359 0.000 1.068 195 R CA 0.767 56.621 56.100 -0.411 0.000 1.004 195 R CB -0.025 29.792 30.300 -0.805 0.000 0.873 195 R HN 0.154 nan 8.270 nan 0.000 0.467 196 A N 1.039 123.728 122.820 -0.218 0.000 2.167 196 A HA -0.005 4.316 4.320 0.001 0.000 0.214 196 A C 0.567 178.130 177.584 -0.036 0.000 1.151 196 A CA 0.449 52.461 52.037 -0.041 0.000 0.735 196 A CB 0.101 19.116 19.000 0.024 0.000 0.802 196 A HN 0.005 nan 8.150 nan 0.000 0.467 197 R N 0.045 120.508 120.500 -0.061 0.000 2.410 197 R HA 0.489 4.829 4.340 0.001 0.000 0.288 197 R C 0.207 176.477 176.300 -0.050 0.000 1.051 197 R CA 0.060 56.133 56.100 -0.044 0.000 1.021 197 R CB 0.091 30.368 30.300 -0.039 0.000 1.032 197 R HN 0.212 nan 8.270 nan 0.000 0.481 198 A N 2.212 125.006 122.820 -0.044 0.000 2.567 198 A HA 0.041 4.362 4.320 0.001 0.000 0.263 198 A C 1.442 178.982 177.584 -0.073 0.000 1.030 198 A CA 0.893 52.894 52.037 -0.060 0.000 0.833 198 A CB -0.262 18.710 19.000 -0.047 0.000 0.924 198 A HN 0.869 nan 8.150 nan 0.000 0.518 199 A N 2.216 124.965 122.820 -0.119 0.000 2.015 199 A HA -0.081 4.239 4.320 0.001 0.000 0.219 199 A C 1.868 179.377 177.584 -0.124 0.000 1.163 199 A CA 1.842 53.798 52.037 -0.133 0.000 0.646 199 A CB -0.552 18.312 19.000 -0.228 0.000 0.806 199 A HN 0.958 nan 8.150 nan 0.000 0.448 200 C N -0.835 118.358 119.300 -0.178 0.000 2.618 200 C HA 0.326 4.786 4.460 0.001 0.000 0.264 200 C C 1.914 176.906 174.990 0.002 0.000 1.334 200 C CA 0.052 59.031 59.018 -0.066 0.000 1.731 200 C CB -1.308 26.372 27.740 -0.100 0.000 1.852 200 C HN 0.583 nan 8.230 nan 0.000 0.566 201 L N 0.119 121.332 121.223 -0.016 0.000 2.638 201 L HA 0.229 4.569 4.340 0.001 0.000 0.232 201 L C -0.099 176.776 176.870 0.009 0.000 1.099 201 L CA 0.534 55.373 54.840 -0.001 0.000 0.883 201 L CB -0.320 41.731 42.059 -0.013 0.000 1.136 201 L HN 0.331 nan 8.230 nan 0.000 0.492 202 N N -0.566 118.142 118.700 0.013 0.000 2.405 202 N HA 0.501 5.241 4.740 0.001 0.000 0.285 202 N C -1.007 174.522 175.510 0.032 0.000 1.262 202 N CA -0.618 52.441 53.050 0.016 0.000 0.773 202 N CB 2.439 40.927 38.487 0.001 0.000 1.490 202 N HN -0.088 nan 8.380 nan 0.000 0.486 203 I N 1.661 122.246 120.570 0.025 0.000 2.297 203 I HA 0.245 4.415 4.170 0.001 0.000 0.291 203 I C -0.772 175.355 176.117 0.016 0.000 1.033 203 I CA -0.633 60.685 61.300 0.029 0.000 1.253 203 I CB 0.734 38.748 38.000 0.024 0.000 1.396 203 I HN 0.138 nan 8.210 nan 0.000 0.476 204 V N 9.049 128.974 119.914 0.018 0.000 2.311 204 V HA 0.289 4.409 4.120 0.001 0.000 0.275 204 V C -2.255 173.833 176.094 -0.009 0.000 1.022 204 V CA -1.832 60.466 62.300 -0.004 0.000 0.830 204 V CB 1.025 32.838 31.823 -0.017 0.000 1.012 204 V HN 0.544 nan 8.190 nan 0.000 0.452 205 P HA 0.377 nan 4.420 nan 0.000 0.275 205 P C -0.209 177.074 177.300 -0.029 0.000 1.227 205 P CA 0.289 63.382 63.100 -0.013 0.000 0.781 205 P CB 0.919 32.613 31.700 -0.010 0.000 0.906 206 T N 0.524 115.060 114.554 -0.029 0.000 2.840 206 T HA 0.458 4.809 4.350 0.001 0.000 0.317 206 T C -0.580 174.101 174.700 -0.032 0.000 1.401 206 T CA -0.536 61.539 62.100 -0.042 0.000 1.028 206 T CB 0.536 69.365 68.868 -0.066 0.000 1.317 206 T HN 0.332 nan 8.240 nan 0.000 0.495 207 S N 1.595 117.278 115.700 -0.029 0.000 2.600 207 S HA 0.614 5.085 4.470 0.001 0.000 0.265 207 S C 0.067 174.651 174.600 -0.026 0.000 1.325 207 S CA -0.348 57.839 58.200 -0.021 0.000 1.002 207 S CB 1.202 64.393 63.200 -0.015 0.000 0.921 207 S HN 0.895 nan 8.310 nan 0.000 0.554 208 T N -0.350 114.193 114.554 -0.018 0.000 2.993 208 T HA 0.586 4.937 4.350 0.001 0.000 0.312 208 T C 0.667 175.358 174.700 -0.015 0.000 1.115 208 T CA -0.135 61.954 62.100 -0.018 0.000 1.027 208 T CB 1.068 69.932 68.868 -0.007 0.000 1.116 208 T HN 0.874 nan 8.240 nan 0.000 0.464 209 G N 1.510 110.301 108.800 -0.016 0.000 3.088 209 G HA2 0.376 4.336 3.960 0.001 0.000 0.217 209 G HA3 0.376 4.336 3.960 0.001 0.000 0.217 209 G C 1.629 176.517 174.900 -0.019 0.000 1.159 209 G CA 0.649 45.739 45.100 -0.016 0.000 0.760 209 G HN 0.994 nan 8.290 nan 0.000 0.550 210 A N 1.284 124.093 122.820 -0.017 0.000 2.009 210 A HA 0.033 4.354 4.320 0.001 0.000 0.222 210 A C 2.696 180.256 177.584 -0.040 0.000 1.175 210 A CA 2.433 54.455 52.037 -0.026 0.000 0.651 210 A CB -0.539 18.448 19.000 -0.021 0.000 0.815 210 A HN 0.734 nan 8.150 nan 0.000 0.459 211 A N -0.327 122.473 122.820 -0.034 0.000 1.897 211 A HA -0.102 4.219 4.320 0.001 0.000 0.215 211 A C 2.092 179.654 177.584 -0.036 0.000 1.181 211 A CA 1.609 53.623 52.037 -0.038 0.000 0.620 211 A CB -0.340 18.643 19.000 -0.028 0.000 0.821 211 A HN 0.581 nan 8.150 nan 0.000 0.443 212 K N -0.086 120.297 120.400 -0.029 0.000 2.167 212 K HA 0.131 4.452 4.320 0.001 0.000 0.203 212 K C 2.171 178.753 176.600 -0.031 0.000 1.052 212 K CA 0.845 57.116 56.287 -0.027 0.000 0.956 212 K CB -0.243 32.244 32.500 -0.021 0.000 0.735 212 K HN 0.384 nan 8.250 nan 0.000 0.451 213 A N 1.401 124.202 122.820 -0.032 0.000 1.933 213 A HA -0.099 4.222 4.320 0.001 0.000 0.218 213 A C 2.373 179.932 177.584 -0.042 0.000 1.175 213 A CA 1.149 53.166 52.037 -0.034 0.000 0.628 213 A CB -0.639 18.346 19.000 -0.025 0.000 0.814 213 A HN 0.057 nan 8.150 nan 0.000 0.444 214 V N -0.126 119.757 119.914 -0.052 0.000 2.392 214 V HA -0.278 3.842 4.120 0.001 0.000 0.249 214 V C 2.981 179.044 176.094 -0.052 0.000 1.059 214 V CA 1.913 64.174 62.300 -0.065 0.000 1.051 214 V CB -1.097 30.672 31.823 -0.090 0.000 0.658 214 V HN 0.612 nan 8.190 nan 0.000 0.455 215 A N -0.750 122.044 122.820 -0.043 0.000 2.067 215 A HA -0.072 4.248 4.320 0.001 0.000 0.219 215 A C 2.185 179.748 177.584 -0.035 0.000 1.158 215 A CA 1.267 53.284 52.037 -0.035 0.000 0.661 215 A CB -0.399 18.584 19.000 -0.029 0.000 0.801 215 A HN 0.523 nan 8.150 nan 0.000 0.452 216 L N -0.314 120.884 121.223 -0.042 0.000 2.072 216 L HA -0.121 4.220 4.340 0.001 0.000 0.205 216 L C 2.442 179.279 176.870 -0.056 0.000 1.079 216 L CA 1.556 56.364 54.840 -0.052 0.000 0.752 216 L CB -0.280 41.741 42.059 -0.064 0.000 0.906 216 L HN 0.451 nan 8.230 nan 0.000 0.436 217 V N -3.891 115.996 119.914 -0.046 0.000 3.506 217 V HA 0.125 4.246 4.120 0.001 0.000 0.263 217 V C 0.903 176.989 176.094 -0.013 0.000 1.203 217 V CA 0.223 62.506 62.300 -0.028 0.000 1.133 217 V CB 0.064 31.876 31.823 -0.017 0.000 0.802 217 V HN 0.205 nan 8.190 nan 0.000 0.459 218 L N 0.853 122.063 121.223 -0.022 0.000 2.480 218 L HA 0.425 4.766 4.340 0.001 0.000 0.253 218 L C -1.938 174.922 176.870 -0.018 0.000 1.324 218 L CA -1.360 53.470 54.840 -0.017 0.000 0.916 218 L CB 1.845 43.888 42.059 -0.027 0.000 1.160 218 L HN 0.027 nan 8.230 nan 0.000 0.503 219 P HA -0.199 nan 4.420 nan 0.000 0.217 219 P C 1.224 178.518 177.300 -0.010 0.000 1.148 219 P CA 1.264 64.356 63.100 -0.012 0.000 0.834 219 P CB 0.232 31.927 31.700 -0.008 0.000 0.783 220 N N -1.230 117.465 118.700 -0.008 0.000 2.443 220 N HA -0.089 4.651 4.740 0.001 0.000 0.184 220 N C 1.103 176.609 175.510 -0.007 0.000 1.037 220 N CA 0.729 53.776 53.050 -0.006 0.000 0.896 220 N CB -0.478 38.007 38.487 -0.003 0.000 0.959 220 N HN -0.017 nan 8.380 nan 0.000 0.442 221 L N 0.247 121.463 121.223 -0.012 0.000 2.607 221 L HA 0.182 4.522 4.340 0.001 0.000 0.228 221 L C 0.558 177.418 176.870 -0.016 0.000 1.123 221 L CA 0.181 55.012 54.840 -0.015 0.000 0.890 221 L CB -1.041 41.003 42.059 -0.026 0.000 1.103 221 L HN 0.175 nan 8.230 nan 0.000 0.468 222 K N 0.569 120.961 120.400 -0.015 0.000 2.524 222 K HA 0.078 4.398 4.320 0.001 0.000 0.279 222 K C 1.248 177.841 176.600 -0.012 0.000 0.993 222 K CA 0.968 57.246 56.287 -0.015 0.000 1.030 222 K CB 0.292 32.784 32.500 -0.013 0.000 0.891 222 K HN 0.324 nan 8.250 nan 0.000 0.488 223 G N 3.406 112.199 108.800 -0.012 0.000 2.200 223 G HA2 -0.330 3.631 3.960 0.001 0.000 0.267 223 G HA3 -0.330 3.631 3.960 0.001 0.000 0.267 223 G C 0.565 175.461 174.900 -0.008 0.000 0.993 223 G CA 1.066 46.160 45.100 -0.010 0.000 0.701 223 G HN 0.777 nan 8.290 nan 0.000 0.524 224 K N -1.128 119.266 120.400 -0.010 0.000 2.354 224 K HA 0.421 4.742 4.320 0.001 0.000 0.194 224 K C 0.881 177.475 176.600 -0.009 0.000 1.045 224 K CA 0.293 56.576 56.287 -0.007 0.000 1.026 224 K CB 0.419 32.916 32.500 -0.005 0.000 0.866 224 K HN 0.416 nan 8.250 nan 0.000 0.530 225 L N 0.132 121.346 121.223 -0.015 0.000 2.333 225 L HA 0.448 4.788 4.340 0.001 0.000 0.263 225 L C -0.623 176.237 176.870 -0.017 0.000 1.014 225 L CA -1.151 53.678 54.840 -0.018 0.000 0.820 225 L CB 1.734 43.775 42.059 -0.030 0.000 1.352 225 L HN -0.095 nan 8.230 nan 0.000 0.421 226 N N -0.563 118.128 118.700 -0.015 0.000 3.020 226 N HA 0.846 5.586 4.740 0.001 0.000 0.248 226 N C -1.189 174.314 175.510 -0.011 0.000 1.480 226 N CA 0.187 53.229 53.050 -0.013 0.000 0.874 226 N CB 2.623 41.104 38.487 -0.009 0.000 1.433 226 N HN 0.864 nan 8.380 nan 0.000 0.530 227 G N -0.519 108.276 108.800 -0.008 0.000 2.322 227 G HA2 0.514 4.475 3.960 0.001 0.000 0.295 227 G HA3 0.514 4.475 3.960 0.001 0.000 0.295 227 G C -1.717 173.181 174.900 -0.002 0.000 1.369 227 G CA -0.191 44.907 45.100 -0.004 0.000 0.821 227 G HN 0.798 nan 8.290 nan 0.000 0.536 228 I N -2.910 117.662 120.570 0.003 0.000 3.279 228 I HA 0.984 5.154 4.170 0.001 0.000 0.315 228 I C -0.112 176.014 176.117 0.014 0.000 1.187 228 I CA -1.479 59.823 61.300 0.003 0.000 0.953 228 I CB 1.923 39.924 38.000 0.001 0.000 1.279 228 I HN 1.233 nan 8.210 nan 0.000 0.465 229 A N 2.309 125.135 122.820 0.010 0.000 2.401 229 A HA 0.918 5.238 4.320 0.001 0.000 0.310 229 A C -1.197 176.400 177.584 0.021 0.000 1.075 229 A CA -0.642 51.411 52.037 0.027 0.000 0.746 229 A CB 1.508 20.512 19.000 0.007 0.000 1.277 229 A HN 0.718 nan 8.150 nan 0.000 0.425 230 L N 2.894 124.143 121.223 0.044 0.000 2.377 230 L HA 0.408 4.749 4.340 0.001 0.000 0.270 230 L C -0.293 176.616 176.870 0.065 0.000 0.991 230 L CA -0.818 54.045 54.840 0.038 0.000 0.851 230 L CB 1.322 43.400 42.059 0.032 0.000 1.218 230 L HN 0.638 nan 8.230 nan 0.000 0.420 231 R N 2.724 123.257 120.500 0.055 0.000 2.340 231 R HA 0.481 4.821 4.340 0.001 0.000 0.300 231 R C -0.307 176.052 176.300 0.097 0.000 1.069 231 R CA -0.264 55.892 56.100 0.093 0.000 0.984 231 R CB 1.496 31.838 30.300 0.070 0.000 1.003 231 R HN 0.450 nan 8.270 nan 0.000 0.459 232 V N 0.587 120.570 119.914 0.116 0.000 3.046 232 V HA 0.545 4.666 4.120 0.001 0.000 0.316 232 V C -2.316 173.883 176.094 0.176 0.000 1.104 232 V CA -2.659 59.707 62.300 0.110 0.000 1.006 232 V CB 2.283 34.148 31.823 0.071 0.000 1.058 232 V HN 0.441 nan 8.190 nan 0.000 0.440 233 P HA 0.150 nan 4.420 nan 0.000 0.262 233 P C -0.090 177.315 177.300 0.176 0.000 1.647 233 P CA 0.561 63.841 63.100 0.301 0.000 0.865 233 P CB -0.912 30.903 31.700 0.193 0.000 1.834 234 T N -3.597 110.916 114.554 -0.068 0.000 2.856 234 T HA 0.405 4.756 4.350 0.001 0.000 0.283 234 T C -2.087 172.181 174.700 -0.720 0.000 1.008 234 T CA -2.514 59.453 62.100 -0.222 0.000 0.997 234 T CB 2.314 71.108 68.868 -0.123 0.000 0.992 234 T HN -0.154 nan 8.240 nan 0.000 0.454 235 P HA 0.091 nan 4.420 nan 0.000 0.231 235 P C -0.019 177.046 177.300 -0.392 0.000 1.168 235 P CA 0.566 63.240 63.100 -0.710 0.000 0.779 235 P CB 0.103 31.669 31.700 -0.224 0.000 0.844 236 N N -1.563 116.972 118.700 -0.275 0.000 2.815 236 N HA 0.330 5.070 4.740 0.001 0.000 0.253 236 N C -1.965 173.447 175.510 -0.163 0.000 1.202 236 N CA -0.328 52.612 53.050 -0.182 0.000 0.925 236 N CB 1.152 39.579 38.487 -0.099 0.000 1.622 236 N HN -0.271 nan 8.380 nan 0.000 0.497 237 V N 0.386 120.184 119.914 -0.193 0.000 3.256 237 V HA -0.030 4.090 4.120 0.001 0.000 0.469 237 V C -0.684 175.235 176.094 -0.293 0.000 0.682 237 V CA 0.067 62.261 62.300 -0.176 0.000 2.010 237 V CB -1.201 30.608 31.823 -0.022 0.000 2.471 237 V HN 0.837 nan 8.190 nan 0.000 0.498 238 S N 1.879 117.261 115.700 -0.531 0.000 2.732 238 S HA 0.949 5.419 4.470 0.001 0.000 0.293 238 S C -0.697 173.670 174.600 -0.388 0.000 1.159 238 S CA -0.251 57.571 58.200 -0.630 0.000 0.847 238 S CB 2.528 64.981 63.200 -1.245 0.000 1.169 238 S HN 1.813 nan 8.310 nan 0.000 0.501 239 V N 1.701 121.508 119.914 -0.177 0.000 2.891 239 V HA 0.707 4.828 4.120 0.001 0.000 0.304 239 V C -1.408 174.703 176.094 0.029 0.000 1.171 239 V CA -0.626 61.583 62.300 -0.152 0.000 0.943 239 V CB 1.759 33.115 31.823 -0.778 0.000 1.037 239 V HN 0.886 nan 8.190 nan 0.000 0.427 240 V N 2.390 122.335 119.914 0.051 0.000 2.612 240 V HA 0.810 4.931 4.120 0.001 0.000 0.301 240 V C -0.666 175.400 176.094 -0.047 0.000 1.046 240 V CA -0.387 61.937 62.300 0.040 0.000 0.946 240 V CB 1.787 33.644 31.823 0.057 0.000 1.003 240 V HN 0.921 nan 8.190 nan 0.000 0.459 241 D N 3.264 123.655 120.400 -0.016 0.000 2.462 241 D HA 0.511 5.152 4.640 0.001 0.000 0.245 241 D C -1.143 175.175 176.300 0.030 0.000 1.122 241 D CA -0.241 53.742 54.000 -0.028 0.000 0.864 241 D CB 1.583 42.355 40.800 -0.045 0.000 1.098 241 D HN 0.748 nan 8.370 nan 0.000 0.541 242 L N 4.344 125.614 121.223 0.079 0.000 2.322 242 L HA 0.660 5.001 4.340 0.001 0.000 0.281 242 L C -1.562 175.358 176.870 0.084 0.000 1.014 242 L CA -0.606 54.299 54.840 0.108 0.000 0.815 242 L CB 1.849 44.046 42.059 0.231 0.000 1.247 242 L HN 0.192 nan 8.230 nan 0.000 0.421 243 V N 5.835 125.780 119.914 0.052 0.000 2.444 243 V HA 0.708 4.829 4.120 0.001 0.000 0.294 243 V C -0.612 175.502 176.094 0.034 0.000 1.022 243 V CA -0.461 61.861 62.300 0.037 0.000 0.850 243 V CB 1.796 33.630 31.823 0.018 0.000 0.992 243 V HN 0.694 nan 8.190 nan 0.000 0.426 244 V N 2.202 122.138 119.914 0.036 0.000 2.925 244 V HA 0.675 4.796 4.120 0.001 0.000 0.311 244 V C -0.706 175.397 176.094 0.016 0.000 1.104 244 V CA -0.824 61.494 62.300 0.030 0.000 0.954 244 V CB 1.856 33.709 31.823 0.050 0.000 1.022 244 V HN 0.893 nan 8.190 nan 0.000 0.427 245 Q N 2.447 122.256 119.800 0.014 0.000 2.278 245 Q HA 0.695 5.035 4.340 0.001 0.000 0.257 245 Q C -0.622 175.389 176.000 0.019 0.000 0.928 245 Q CA -0.616 55.192 55.803 0.008 0.000 0.932 245 Q CB 1.887 30.631 28.738 0.009 0.000 1.221 245 Q HN 1.196 nan 8.270 nan 0.000 0.434 246 V N 1.175 121.098 119.914 0.014 0.000 2.850 246 V HA 0.470 4.591 4.120 0.001 0.000 0.315 246 V C 0.806 176.929 176.094 0.049 0.000 1.064 246 V CA 0.092 62.420 62.300 0.046 0.000 0.979 246 V CB 1.505 33.362 31.823 0.057 0.000 1.039 246 V HN 0.931 nan 8.190 nan 0.000 0.452 247 S N 0.553 116.296 115.700 0.071 0.000 2.446 247 S HA 0.054 4.524 4.470 0.001 0.000 0.225 247 S C 0.850 175.492 174.600 0.071 0.000 1.016 247 S CA 0.599 58.834 58.200 0.059 0.000 0.943 247 S CB -0.278 62.953 63.200 0.051 0.000 0.786 247 S HN 0.833 nan 8.310 nan 0.000 0.508 248 K N 2.133 122.603 120.400 0.117 0.000 2.263 248 K HA 0.281 4.602 4.320 0.001 0.000 0.272 248 K C -0.941 175.728 176.600 0.116 0.000 1.033 248 K CA -0.506 55.866 56.287 0.141 0.000 0.884 248 K CB 0.577 33.210 32.500 0.220 0.000 1.107 248 K HN 0.102 nan 8.250 nan 0.000 0.460 249 K N 2.154 122.601 120.400 0.078 0.000 2.524 249 K HA -0.030 4.291 4.320 0.001 0.000 0.279 249 K C 0.223 176.859 176.600 0.061 0.000 0.993 249 K CA 0.596 56.915 56.287 0.052 0.000 1.030 249 K CB 0.922 33.460 32.500 0.063 0.000 0.891 249 K HN 0.605 nan 8.250 nan 0.000 0.488 250 T N 1.654 116.201 114.554 -0.012 0.000 2.626 250 T HA 0.705 5.056 4.350 0.001 0.000 0.299 250 T C -1.912 172.827 174.700 0.064 0.000 1.181 250 T CA -0.859 61.202 62.100 -0.066 0.000 1.053 250 T CB 0.603 69.153 68.868 -0.530 0.000 1.566 250 T HN 0.428 nan 8.240 nan 0.000 0.486 251 F N -0.946 118.918 119.950 -0.143 0.000 2.645 251 F HA 0.859 5.387 4.527 0.001 0.000 0.310 251 F C 1.019 176.749 175.800 -0.117 0.000 1.102 251 F CA -0.753 57.185 58.000 -0.104 0.000 0.952 251 F CB 0.404 39.372 39.000 -0.052 0.000 1.326 251 F HN 0.645 nan 8.300 nan 0.000 0.456 252 A N 0.624 123.470 122.820 0.043 0.000 1.896 252 A HA -0.224 4.097 4.320 0.001 0.000 0.220 252 A C 1.774 179.323 177.584 -0.059 0.000 1.206 252 A CA 2.572 54.592 52.037 -0.027 0.000 0.647 252 A CB -1.062 17.964 19.000 0.044 0.000 0.828 252 A HN 0.920 nan 8.150 nan 0.000 0.455 253 E N -0.645 119.606 120.200 0.086 0.000 2.110 253 E HA -0.160 4.191 4.350 0.001 0.000 0.193 253 E C 1.962 178.475 176.600 -0.146 0.000 0.988 253 E CA 1.288 57.726 56.400 0.063 0.000 0.804 253 E CB -0.196 29.653 29.700 0.249 0.000 0.745 253 E HN 0.843 nan 8.360 nan 0.000 0.458 254 E N 0.317 120.154 120.200 -0.606 0.000 2.106 254 E HA -0.150 4.200 4.350 0.001 0.000 0.192 254 E C 1.877 178.276 176.600 -0.335 0.000 0.984 254 E CA 0.953 56.975 56.400 -0.630 0.000 0.806 254 E CB 0.163 29.074 29.700 -1.314 0.000 0.750 254 E HN 0.089 nan 8.360 nan 0.000 0.458 255 V N 1.535 121.202 119.914 -0.413 0.000 2.295 255 V HA -0.293 3.828 4.120 0.001 0.000 0.246 255 V C 1.915 177.752 176.094 -0.428 0.000 1.049 255 V CA 2.238 64.284 62.300 -0.423 0.000 1.024 255 V CB -0.725 30.829 31.823 -0.448 0.000 0.648 255 V HN 0.356 nan 8.190 nan 0.000 0.447 256 N N 0.088 118.685 118.700 -0.171 0.000 2.120 256 N HA -0.166 4.575 4.740 0.001 0.000 0.188 256 N C 1.955 177.473 175.510 0.013 0.000 1.024 256 N CA 1.202 54.269 53.050 0.029 0.000 0.852 256 N CB -0.296 38.230 38.487 0.064 0.000 1.003 256 N HN 0.487 nan 8.380 nan 0.000 0.424 257 A N 1.285 124.080 122.820 -0.041 0.000 1.908 257 A HA -0.094 4.227 4.320 0.001 0.000 0.218 257 A C 2.336 179.907 177.584 -0.022 0.000 1.181 257 A CA 1.786 53.816 52.037 -0.012 0.000 0.627 257 A CB -0.908 18.078 19.000 -0.022 0.000 0.818 257 A HN 0.366 nan 8.150 nan 0.000 0.445 258 A N -0.934 121.825 122.820 -0.102 0.000 1.908 258 A HA -0.035 4.285 4.320 0.001 0.000 0.218 258 A C 1.912 179.484 177.584 -0.021 0.000 1.181 258 A CA 1.728 53.693 52.037 -0.119 0.000 0.627 258 A CB -0.768 18.116 19.000 -0.193 0.000 0.818 258 A HN 0.453 nan 8.150 nan 0.000 0.445 259 F N 0.027 120.013 119.950 0.060 0.000 2.134 259 F HA -0.089 4.438 4.527 0.001 0.000 0.299 259 F C 2.536 178.359 175.800 0.039 0.000 1.097 259 F CA 1.235 59.266 58.000 0.051 0.000 1.264 259 F CB -0.680 38.334 39.000 0.024 0.000 1.001 259 F HN 0.156 nan 8.300 nan 0.000 0.479 260 R N 0.233 120.864 120.500 0.217 0.000 2.096 260 R HA -0.152 4.189 4.340 0.001 0.000 0.235 260 R C 2.024 178.383 176.300 0.099 0.000 1.127 260 R CA 1.453 57.634 56.100 0.134 0.000 0.968 260 R CB -0.540 29.819 30.300 0.098 0.000 0.861 260 R HN 0.382 nan 8.270 nan 0.000 0.440 261 E N 0.379 120.627 120.200 0.080 0.000 2.023 261 E HA -0.162 4.189 4.350 0.001 0.000 0.196 261 E C 2.130 178.769 176.600 0.065 0.000 1.003 261 E CA 1.712 58.144 56.400 0.053 0.000 0.809 261 E CB -0.013 29.701 29.700 0.024 0.000 0.755 261 E HN 0.173 nan 8.360 nan 0.000 0.449 262 S N 0.551 116.305 115.700 0.091 0.000 2.370 262 S HA -0.195 4.275 4.470 0.001 0.000 0.226 262 S C 2.084 176.739 174.600 0.091 0.000 1.033 262 S CA 0.983 59.241 58.200 0.096 0.000 1.011 262 S CB -0.247 63.039 63.200 0.143 0.000 0.852 262 S HN 0.399 nan 8.310 nan 0.000 0.457 263 A N 1.765 124.648 122.820 0.106 0.000 1.972 263 A HA -0.142 4.179 4.320 0.001 0.000 0.219 263 A C 1.559 179.183 177.584 0.066 0.000 1.169 263 A CA 1.573 53.662 52.037 0.086 0.000 0.635 263 A CB -0.376 18.679 19.000 0.092 0.000 0.810 263 A HN 0.384 nan 8.150 nan 0.000 0.446 264 D N -0.941 119.496 120.400 0.061 0.000 2.350 264 D HA 0.045 4.685 4.640 0.001 0.000 0.213 264 D C 0.787 177.110 176.300 0.039 0.000 1.031 264 D CA 0.245 54.273 54.000 0.047 0.000 0.861 264 D CB 0.113 40.939 40.800 0.043 0.000 0.926 264 D HN 0.464 nan 8.370 nan 0.000 0.520 265 N N 0.306 119.031 118.700 0.042 0.000 2.457 265 N HA -0.064 4.677 4.740 0.001 0.000 0.117 265 N C 1.541 177.071 175.510 0.034 0.000 1.604 265 N CA -0.147 52.922 53.050 0.033 0.000 1.162 265 N CB 0.025 38.530 38.487 0.029 0.000 1.047 265 N HN -0.034 nan 8.380 nan 0.000 0.345 266 E N 1.654 121.875 120.200 0.034 0.000 2.204 266 E HA -0.122 4.228 4.350 0.001 0.000 0.195 266 E C 1.029 177.653 176.600 0.039 0.000 0.990 266 E CA 1.171 57.590 56.400 0.033 0.000 0.821 266 E CB -0.245 29.473 29.700 0.031 0.000 0.750 266 E HN 0.412 nan 8.360 nan 0.000 0.477 267 L N 1.086 122.339 121.223 0.050 0.000 2.965 267 L HA 0.245 4.585 4.340 0.001 0.000 0.254 267 L C 0.848 177.748 176.870 0.051 0.000 1.220 267 L CA -0.468 54.405 54.840 0.054 0.000 1.023 267 L CB 0.206 42.308 42.059 0.071 0.000 1.355 267 L HN -0.067 nan 8.230 nan 0.000 0.545 268 K N 0.939 121.365 120.400 0.044 0.000 2.484 268 K HA 0.170 4.491 4.320 0.001 0.000 0.280 268 K C 1.236 177.860 176.600 0.039 0.000 1.013 268 K CA 1.106 57.419 56.287 0.042 0.000 1.029 268 K CB 0.418 32.939 32.500 0.035 0.000 0.902 268 K HN 0.251 nan 8.250 nan 0.000 0.481 269 G N 3.720 112.546 108.800 0.044 0.000 2.205 269 G HA2 -0.223 3.738 3.960 0.001 0.000 0.261 269 G HA3 -0.223 3.738 3.960 0.001 0.000 0.261 269 G C 0.505 175.433 174.900 0.046 0.000 0.980 269 G CA 0.288 45.414 45.100 0.043 0.000 0.632 269 G HN 0.556 nan 8.290 nan 0.000 0.533 270 I N -1.094 119.504 120.570 0.047 0.000 3.366 270 I HA 0.447 4.618 4.170 0.001 0.000 0.267 270 I C 0.844 176.996 176.117 0.058 0.000 1.149 270 I CA 0.368 61.697 61.300 0.048 0.000 1.436 270 I CB -0.436 37.588 38.000 0.040 0.000 1.379 270 I HN 0.230 nan 8.210 nan 0.000 0.460 271 L N 0.288 121.546 121.223 0.058 0.000 2.346 271 L HA 0.594 4.934 4.340 0.001 0.000 0.274 271 L C -0.426 176.474 176.870 0.050 0.000 1.007 271 L CA 0.155 55.024 54.840 0.048 0.000 0.818 271 L CB 1.828 43.917 42.059 0.051 0.000 1.284 271 L HN -0.057 nan 8.230 nan 0.000 0.424 272 S N 2.280 118.003 115.700 0.038 0.000 2.632 272 S HA 0.825 5.295 4.470 0.001 0.000 0.289 272 S C -1.403 173.219 174.600 0.036 0.000 1.115 272 S CA -0.600 57.635 58.200 0.058 0.000 0.889 272 S CB 2.207 65.461 63.200 0.090 0.000 1.116 272 S HN 0.394 nan 8.310 nan 0.000 0.486 273 V N 1.288 121.241 119.914 0.065 0.000 2.483 273 V HA 0.443 4.564 4.120 0.001 0.000 0.297 273 V C -0.516 175.637 176.094 0.099 0.000 1.027 273 V CA -0.757 61.584 62.300 0.067 0.000 0.855 273 V CB 1.177 33.057 31.823 0.095 0.000 0.995 273 V HN 1.006 nan 8.190 nan 0.000 0.424 274 C N 4.323 123.700 119.300 0.129 0.000 2.303 274 C HA 0.513 4.974 4.460 0.001 0.000 0.326 274 C C 0.956 176.028 174.990 0.138 0.000 1.285 274 C CA -0.382 58.733 59.018 0.162 0.000 1.675 274 C CB 0.382 28.299 27.740 0.294 0.000 2.289 274 C HN 0.933 nan 8.230 nan 0.000 0.512 275 D N 2.486 122.946 120.400 0.101 0.000 2.369 275 D HA 0.102 4.742 4.640 0.001 0.000 0.211 275 D C 0.343 176.688 176.300 0.075 0.000 1.077 275 D CA 0.307 54.358 54.000 0.085 0.000 0.842 275 D CB 0.396 41.235 40.800 0.065 0.000 0.947 275 D HN 0.666 nan 8.370 nan 0.000 0.509 276 E N 1.863 122.108 120.200 0.075 0.000 2.313 276 E HA 0.192 4.543 4.350 0.001 0.000 0.272 276 E C -2.105 174.535 176.600 0.067 0.000 1.038 276 E CA -1.883 54.543 56.400 0.044 0.000 0.863 276 E CB 1.252 30.949 29.700 -0.004 0.000 1.060 276 E HN -0.002 nan 8.360 nan 0.000 0.402 277 P HA 0.180 nan 4.420 nan 0.000 0.244 277 P C -0.406 176.912 177.300 0.031 0.000 1.769 277 P CA 0.166 63.304 63.100 0.064 0.000 1.102 277 P CB -0.027 31.700 31.700 0.045 0.000 1.937 278 L N 2.354 123.603 121.223 0.042 0.000 2.365 278 L HA 0.644 4.985 4.340 0.001 0.000 0.267 278 L C 0.960 177.802 176.870 -0.047 0.000 1.033 278 L CA -1.305 53.480 54.840 -0.091 0.000 0.802 278 L CB 1.662 43.521 42.059 -0.333 0.000 1.267 278 L HN 0.056 nan 8.230 nan 0.000 0.457 279 V N -2.817 116.973 119.914 -0.208 0.000 3.113 279 V HA 0.394 4.515 4.120 0.001 0.000 0.316 279 V C 0.985 176.802 176.094 -0.462 0.000 1.125 279 V CA -0.015 62.172 62.300 -0.188 0.000 1.026 279 V CB 1.412 33.200 31.823 -0.060 0.000 1.080 279 V HN 0.933 nan 8.190 nan 0.000 0.444 280 S N 1.096 116.556 115.700 -0.400 0.000 2.389 280 S HA -0.292 4.179 4.470 0.001 0.000 0.231 280 S C 1.717 176.213 174.600 -0.173 0.000 1.052 280 S CA 2.252 60.275 58.200 -0.295 0.000 1.053 280 S CB -1.044 62.220 63.200 0.107 0.000 0.886 280 S HN 0.993 nan 8.310 nan 0.000 0.456 281 I N 2.989 123.457 120.570 -0.169 0.000 2.423 281 I HA -0.166 4.004 4.170 0.001 0.000 0.254 281 I C 1.361 177.324 176.117 -0.256 0.000 1.151 281 I CA 1.555 62.755 61.300 -0.167 0.000 1.421 281 I CB -0.407 37.511 38.000 -0.137 0.000 1.079 281 I HN 0.238 nan 8.210 nan 0.000 0.431 282 D N -0.270 119.877 120.400 -0.422 0.000 2.312 282 D HA -0.131 4.509 4.640 0.001 0.000 0.211 282 D C 1.490 177.359 176.300 -0.719 0.000 0.964 282 D CA 1.135 54.779 54.000 -0.594 0.000 0.877 282 D CB -0.133 40.194 40.800 -0.789 0.000 0.924 282 D HN 0.379 nan 8.370 nan 0.000 0.515 283 F N 0.745 120.516 119.950 -0.298 0.000 2.693 283 F HA 0.182 4.710 4.527 0.001 0.000 0.303 283 F C 1.105 176.827 175.800 -0.131 0.000 1.097 283 F CA -0.345 57.527 58.000 -0.213 0.000 1.330 283 F CB 0.031 38.885 39.000 -0.244 0.000 1.067 283 F HN -0.433 nan 8.300 nan 0.000 0.565 284 R N -0.656 119.799 120.500 -0.074 0.000 2.537 284 R HA 0.084 4.424 4.340 0.001 0.000 0.280 284 R C 0.725 176.937 176.300 -0.147 0.000 1.058 284 R CA 0.212 56.260 56.100 -0.088 0.000 1.057 284 R CB 0.365 30.584 30.300 -0.135 0.000 0.973 284 R HN 0.295 nan 8.270 nan 0.000 0.438 285 C N 1.894 121.079 119.300 -0.192 0.000 4.497 285 C HA -0.136 4.325 4.460 0.001 0.000 0.292 285 C C 0.673 175.558 174.990 -0.175 0.000 1.366 285 C CA 1.042 59.764 59.018 -0.494 0.000 1.987 285 C CB -2.587 24.753 27.740 -0.666 0.000 1.241 285 C HN 0.942 nan 8.230 nan 0.000 0.788 286 T N -2.321 112.293 114.554 0.099 0.000 2.845 286 T HA 0.427 4.778 4.350 0.001 0.000 0.288 286 T C 0.697 175.596 174.700 0.331 0.000 0.980 286 T CA -0.306 61.903 62.100 0.182 0.000 1.071 286 T CB 1.391 70.386 68.868 0.211 0.000 0.941 286 T HN 0.274 nan 8.240 nan 0.000 0.487 287 D N 1.090 121.664 120.400 0.290 0.000 2.317 287 D HA 0.009 4.650 4.640 0.001 0.000 0.211 287 D C 1.495 177.895 176.300 0.167 0.000 0.966 287 D CA 0.441 54.603 54.000 0.270 0.000 0.876 287 D CB -0.196 40.729 40.800 0.207 0.000 0.927 287 D HN 0.639 nan 8.370 nan 0.000 0.519 288 V N -1.231 118.780 119.914 0.161 0.000 3.441 288 V HA 0.173 4.293 4.120 0.001 0.000 0.300 288 V C 1.348 177.526 176.094 0.141 0.000 1.091 288 V CA -0.270 62.106 62.300 0.126 0.000 1.099 288 V CB 1.176 33.069 31.823 0.118 0.000 1.138 288 V HN -0.182 nan 8.190 nan 0.000 0.471 289 S N -0.106 115.660 115.700 0.111 0.000 2.483 289 S HA 0.228 4.699 4.470 0.001 0.000 0.221 289 S C 0.772 175.443 174.600 0.120 0.000 1.030 289 S CA 0.760 59.031 58.200 0.119 0.000 0.925 289 S CB 0.161 63.404 63.200 0.071 0.000 0.795 289 S HN 1.033 nan 8.310 nan 0.000 0.511 290 S N 0.642 116.400 115.700 0.096 0.000 2.543 290 S HA 0.543 5.014 4.470 0.001 0.000 0.271 290 S C -1.471 173.145 174.600 0.027 0.000 1.148 290 S CA -0.444 57.795 58.200 0.066 0.000 0.914 290 S CB 1.721 64.965 63.200 0.074 0.000 1.096 290 S HN 0.040 nan 8.310 nan 0.000 0.471 291 T N 5.337 119.886 114.554 -0.008 0.000 2.864 291 T HA 0.419 4.770 4.350 0.001 0.000 0.299 291 T C -0.317 174.312 174.700 -0.120 0.000 1.011 291 T CA -0.517 61.570 62.100 -0.022 0.000 0.975 291 T CB 0.396 69.293 68.868 0.048 0.000 0.962 291 T HN 0.549 nan 8.240 nan 0.000 0.448 292 I N 2.940 123.388 120.570 -0.204 0.000 2.556 292 I HA 0.128 4.298 4.170 0.001 0.000 0.284 292 I C 0.801 176.878 176.117 -0.067 0.000 1.114 292 I CA -0.180 60.940 61.300 -0.300 0.000 1.418 292 I CB 0.426 38.185 38.000 -0.402 0.000 1.394 292 I HN 0.630 nan 8.210 nan 0.000 0.552 293 D N 4.967 125.330 120.400 -0.061 0.000 2.468 293 D HA 0.064 4.704 4.640 0.001 0.000 0.218 293 D C 1.348 177.679 176.300 0.051 0.000 1.155 293 D CA -0.040 54.025 54.000 0.108 0.000 0.924 293 D CB 0.949 41.844 40.800 0.158 0.000 1.029 293 D HN 0.628 nan 8.370 nan 0.000 0.515 294 S N 1.893 117.638 115.700 0.075 0.000 2.380 294 S HA -0.276 4.194 4.470 0.001 0.000 0.229 294 S C 1.875 176.515 174.600 0.066 0.000 1.043 294 S CA 1.649 59.894 58.200 0.075 0.000 1.038 294 S CB -0.434 62.819 63.200 0.088 0.000 0.872 294 S HN 0.423 nan 8.310 nan 0.000 0.456 295 S N 1.379 117.123 115.700 0.074 0.000 2.555 295 S HA 0.200 4.671 4.470 0.001 0.000 0.230 295 S C 1.519 176.150 174.600 0.050 0.000 0.978 295 S CA 0.552 58.790 58.200 0.064 0.000 0.934 295 S CB -0.664 62.580 63.200 0.072 0.000 0.766 295 S HN 0.586 nan 8.310 nan 0.000 0.533 296 L N 0.947 122.193 121.223 0.039 0.000 2.585 296 L HA 0.185 4.525 4.340 0.001 0.000 0.226 296 L C 0.357 177.225 176.870 -0.002 0.000 1.113 296 L CA -0.050 54.798 54.840 0.013 0.000 0.876 296 L CB -0.415 41.637 42.059 -0.011 0.000 1.072 296 L HN 0.179 nan 8.230 nan 0.000 0.468 297 T N 2.430 116.989 114.554 0.008 0.000 2.853 297 T HA 0.296 4.647 4.350 0.001 0.000 0.298 297 T C 0.034 174.739 174.700 0.008 0.000 0.978 297 T CA 0.622 62.728 62.100 0.009 0.000 1.152 297 T CB 0.542 69.431 68.868 0.034 0.000 0.914 297 T HN 0.049 nan 8.240 nan 0.000 0.539 298 M N 2.700 122.299 119.600 -0.001 0.000 2.518 298 M HA 0.581 5.061 4.480 0.001 0.000 0.300 298 M C -1.219 175.072 176.300 -0.014 0.000 1.175 298 M CA -1.040 54.260 55.300 -0.001 0.000 0.890 298 M CB 2.702 35.303 32.600 0.001 0.000 1.710 298 M HN 0.206 nan 8.290 nan 0.000 0.453 299 V N 3.431 123.340 119.914 -0.008 0.000 2.482 299 V HA 0.509 4.629 4.120 0.001 0.000 0.295 299 V C -0.823 175.269 176.094 -0.003 0.000 1.026 299 V CA -0.598 61.690 62.300 -0.021 0.000 0.856 299 V CB 1.938 33.745 31.823 -0.027 0.000 1.001 299 V HN 0.778 nan 8.190 nan 0.000 0.424 300 M N 3.222 122.817 119.600 -0.008 0.000 2.114 300 M HA 0.515 4.996 4.480 0.001 0.000 0.332 300 M C 0.928 177.226 176.300 -0.003 0.000 1.014 300 M CA -0.075 55.224 55.300 -0.002 0.000 0.956 300 M CB 0.689 33.288 32.600 -0.002 0.000 1.551 300 M HN 0.999 nan 8.290 nan 0.000 0.427 301 G N 2.639 111.440 108.800 0.002 0.000 2.198 301 G HA2 -0.239 3.722 3.960 0.001 0.000 0.257 301 G HA3 -0.239 3.722 3.960 0.001 0.000 0.257 301 G C 0.238 175.140 174.900 0.003 0.000 1.042 301 G CA 0.305 45.407 45.100 0.003 0.000 0.791 301 G HN 0.858 nan 8.290 nan 0.000 0.502 302 D N -1.175 119.229 120.400 0.006 0.000 2.880 302 D HA -0.231 4.410 4.640 0.001 0.000 0.198 302 D C 0.868 177.161 176.300 -0.011 0.000 1.059 302 D CA 2.200 56.208 54.000 0.013 0.000 1.019 302 D CB -1.106 39.709 40.800 0.026 0.000 1.112 302 D HN 0.925 nan 8.370 nan 0.000 0.424 303 D N -0.604 119.784 120.400 -0.020 0.000 2.530 303 D HA 0.124 4.765 4.640 0.001 0.000 0.253 303 D C 0.418 176.697 176.300 -0.036 0.000 1.338 303 D CA -0.260 53.721 54.000 -0.032 0.000 0.806 303 D CB -0.401 40.395 40.800 -0.006 0.000 1.160 303 D HN 0.241 nan 8.370 nan 0.000 0.514 304 M N 2.170 121.751 119.600 -0.031 0.000 2.055 304 M HA 0.418 4.898 4.480 0.001 0.000 0.346 304 M C -1.630 174.649 176.300 -0.035 0.000 1.074 304 M CA -0.590 54.696 55.300 -0.023 0.000 1.009 304 M CB 1.287 33.881 32.600 -0.010 0.000 1.423 304 M HN -0.248 nan 8.290 nan 0.000 0.410 305 V N 5.103 124.992 119.914 -0.042 0.000 2.394 305 V HA 0.435 4.556 4.120 0.001 0.000 0.282 305 V C -0.274 175.822 176.094 0.003 0.000 1.031 305 V CA -0.661 61.611 62.300 -0.047 0.000 0.881 305 V CB 1.514 33.281 31.823 -0.094 0.000 0.982 305 V HN 0.749 nan 8.190 nan 0.000 0.451 306 K N 3.969 124.371 120.400 0.004 0.000 2.274 306 K HA 0.752 5.073 4.320 0.001 0.000 0.262 306 K C -1.660 174.949 176.600 0.016 0.000 0.961 306 K CA -0.459 55.837 56.287 0.015 0.000 0.833 306 K CB 1.888 34.387 32.500 -0.002 0.000 1.102 306 K HN 0.499 nan 8.250 nan 0.000 0.436 307 V N 5.577 125.506 119.914 0.025 0.000 2.588 307 V HA 0.435 4.556 4.120 0.001 0.000 0.304 307 V C -0.631 175.364 176.094 -0.166 0.000 1.042 307 V CA -0.988 61.279 62.300 -0.056 0.000 0.877 307 V CB 1.733 33.528 31.823 -0.047 0.000 0.996 307 V HN 0.701 nan 8.190 nan 0.000 0.425 308 I N 3.988 124.409 120.570 -0.249 0.000 2.355 308 I HA 0.722 4.893 4.170 0.001 0.000 0.288 308 I C 0.303 176.132 176.117 -0.479 0.000 0.999 308 I CA -0.356 60.747 61.300 -0.329 0.000 1.163 308 I CB 1.387 39.205 38.000 -0.304 0.000 1.316 308 I HN 0.731 nan 8.210 nan 0.000 0.454 309 A N 6.810 129.337 122.820 -0.489 0.000 2.343 309 A HA 0.699 5.019 4.320 0.001 0.000 0.316 309 A C -1.421 175.965 177.584 -0.329 0.000 1.104 309 A CA -0.519 51.247 52.037 -0.451 0.000 0.768 309 A CB 0.686 19.418 19.000 -0.447 0.000 1.213 309 A HN 0.642 nan 8.150 nan 0.000 0.456 310 W N 1.229 122.364 121.300 -0.275 0.000 2.303 310 W HA 0.590 5.250 4.660 0.001 0.000 0.334 310 W C -0.366 176.165 176.519 0.020 0.000 1.197 310 W CA 0.393 57.562 57.345 -0.295 0.000 1.262 310 W CB 0.958 29.779 29.460 -1.065 0.000 1.153 310 W HN 0.680 nan 8.180 nan 0.000 0.596 311 Y N -0.492 119.870 120.300 0.103 0.000 2.436 311 Y HA 0.243 4.793 4.550 0.001 0.000 0.327 311 Y C -1.096 174.871 175.900 0.112 0.000 1.138 311 Y CA -2.405 55.753 58.100 0.097 0.000 1.042 311 Y CB 0.466 38.970 38.460 0.074 0.000 1.302 311 Y HN 0.341 nan 8.280 nan 0.000 0.439 312 D N 4.083 124.606 120.400 0.206 0.000 2.383 312 D HA 0.025 4.666 4.640 0.001 0.000 0.245 312 D C 0.751 177.141 176.300 0.151 0.000 1.263 312 D CA 0.189 54.267 54.000 0.130 0.000 0.936 312 D CB 0.470 41.408 40.800 0.230 0.000 1.053 312 D HN 0.832 nan 8.370 nan 0.000 0.507 313 N N 3.166 121.847 118.700 -0.031 0.000 2.348 313 N HA -0.188 4.553 4.740 0.001 0.000 0.185 313 N C 0.810 176.415 175.510 0.159 0.000 1.019 313 N CA 0.940 54.033 53.050 0.071 0.000 0.880 313 N CB 0.178 38.589 38.487 -0.128 0.000 0.965 313 N HN 0.555 nan 8.380 nan 0.000 0.437 314 E N -0.205 120.089 120.200 0.156 0.000 2.057 314 E HA -0.016 4.335 4.350 0.001 0.000 0.191 314 E C 1.666 178.433 176.600 0.278 0.000 0.959 314 E CA 0.022 56.539 56.400 0.195 0.000 0.828 314 E CB -0.226 29.566 29.700 0.152 0.000 0.800 314 E HN 0.335 nan 8.360 nan 0.000 0.460 315 W N 1.672 123.023 121.300 0.085 0.000 2.407 315 W HA -0.048 4.613 4.660 0.001 0.000 0.305 315 W C 1.974 178.554 176.519 0.102 0.000 1.196 315 W CA 1.839 59.227 57.345 0.072 0.000 1.311 315 W CB -0.279 29.199 29.460 0.031 0.000 1.135 315 W HN 0.105 nan 8.180 nan 0.000 0.514 316 G N -0.531 108.465 108.800 0.328 0.000 2.422 316 G HA2 -0.383 3.577 3.960 0.001 0.000 0.218 316 G HA3 -0.383 3.577 3.960 0.001 0.000 0.218 316 G C 1.301 176.278 174.900 0.128 0.000 1.146 316 G CA 1.121 46.352 45.100 0.217 0.000 0.769 316 G HN 0.410 nan 8.290 nan 0.000 0.547 317 Y N 1.889 122.240 120.300 0.085 0.000 2.200 317 Y HA -0.063 4.488 4.550 0.001 0.000 0.290 317 Y C 3.036 178.940 175.900 0.007 0.000 1.137 317 Y CA 1.702 59.843 58.100 0.068 0.000 1.163 317 Y CB -0.134 38.391 38.460 0.107 0.000 0.988 317 Y HN 0.210 nan 8.280 nan 0.000 0.518 318 S N 0.130 115.845 115.700 0.024 0.000 2.399 318 S HA -0.193 4.277 4.470 0.001 0.000 0.231 318 S C 1.802 176.248 174.600 -0.257 0.000 1.022 318 S CA 1.193 59.338 58.200 -0.091 0.000 0.983 318 S CB -0.239 62.901 63.200 -0.100 0.000 0.803 318 S HN 0.532 nan 8.310 nan 0.000 0.480 319 Q N 0.574 120.155 119.800 -0.364 0.000 2.224 319 Q HA 0.035 4.376 4.340 0.001 0.000 0.203 319 Q C 2.106 177.977 176.000 -0.215 0.000 0.970 319 Q CA 0.801 56.401 55.803 -0.339 0.000 0.865 319 Q CB -0.160 28.397 28.738 -0.301 0.000 0.922 319 Q HN 0.340 nan 8.270 nan 0.000 0.445 320 R N -0.048 120.316 120.500 -0.226 0.000 2.090 320 R HA -0.010 4.331 4.340 0.001 0.000 0.228 320 R C 2.343 178.504 176.300 -0.233 0.000 1.110 320 R CA 0.502 56.470 56.100 -0.220 0.000 0.973 320 R CB -0.924 29.220 30.300 -0.259 0.000 0.869 320 R HN 0.117 nan 8.270 nan 0.000 0.440 321 V N 0.760 120.501 119.914 -0.288 0.000 2.332 321 V HA -0.203 3.918 4.120 0.001 0.000 0.248 321 V C 2.545 178.665 176.094 0.043 0.000 1.055 321 V CA 1.550 63.763 62.300 -0.146 0.000 1.038 321 V CB -0.490 31.302 31.823 -0.052 0.000 0.651 321 V HN 0.007 nan 8.190 nan 0.000 0.450 322 V N 0.109 120.061 119.914 0.064 0.000 2.343 322 V HA -0.260 3.860 4.120 0.001 0.000 0.247 322 V C 2.306 178.379 176.094 -0.035 0.000 1.051 322 V CA 2.206 64.525 62.300 0.031 0.000 1.036 322 V CB -0.706 30.995 31.823 -0.204 0.000 0.654 322 V HN 0.554 nan 8.190 nan 0.000 0.451 323 D N -0.191 120.161 120.400 -0.081 0.000 2.123 323 D HA -0.156 4.484 4.640 0.001 0.000 0.196 323 D C 1.944 178.191 176.300 -0.088 0.000 0.992 323 D CA 1.194 55.145 54.000 -0.081 0.000 0.833 323 D CB -0.245 40.505 40.800 -0.083 0.000 0.954 323 D HN 0.351 nan 8.370 nan 0.000 0.455 324 L N 0.650 121.812 121.223 -0.103 0.000 2.093 324 L HA 0.012 4.353 4.340 0.001 0.000 0.208 324 L C 2.080 178.855 176.870 -0.158 0.000 1.085 324 L CA 1.403 56.155 54.840 -0.148 0.000 0.755 324 L CB -0.582 41.397 42.059 -0.133 0.000 0.904 324 L HN -0.050 nan 8.230 nan 0.000 0.435 325 A N -0.835 121.942 122.820 -0.070 0.000 1.933 325 A HA -0.199 4.122 4.320 0.001 0.000 0.218 325 A C 1.965 179.527 177.584 -0.037 0.000 1.175 325 A CA 1.785 53.803 52.037 -0.031 0.000 0.628 325 A CB -0.741 18.309 19.000 0.082 0.000 0.814 325 A HN 0.485 nan 8.150 nan 0.000 0.444 326 D N 0.136 120.511 120.400 -0.042 0.000 2.117 326 D HA -0.117 4.523 4.640 0.001 0.000 0.197 326 D C 1.846 178.122 176.300 -0.040 0.000 0.987 326 D CA 1.000 54.977 54.000 -0.039 0.000 0.829 326 D CB -0.317 40.456 40.800 -0.045 0.000 0.961 326 D HN 0.488 nan 8.370 nan 0.000 0.460 327 I N 0.368 120.885 120.570 -0.090 0.000 2.286 327 I HA -0.212 3.959 4.170 0.001 0.000 0.248 327 I C 2.319 178.392 176.117 -0.074 0.000 1.115 327 I CA 0.584 61.822 61.300 -0.104 0.000 1.392 327 I CB -0.219 37.657 38.000 -0.207 0.000 1.065 327 I HN -0.076 nan 8.210 nan 0.000 0.418 328 V N 1.253 121.076 119.914 -0.152 0.000 2.332 328 V HA -0.305 3.815 4.120 0.001 0.000 0.248 328 V C 2.748 179.039 176.094 0.329 0.000 1.055 328 V CA 2.097 64.430 62.300 0.056 0.000 1.038 328 V CB -0.888 30.968 31.823 0.055 0.000 0.651 328 V HN 0.497 nan 8.190 nan 0.000 0.450 329 A N 0.051 122.973 122.820 0.171 0.000 1.930 329 A HA -0.238 4.083 4.320 0.001 0.000 0.217 329 A C 1.996 179.673 177.584 0.156 0.000 1.175 329 A CA 2.094 54.212 52.037 0.133 0.000 0.627 329 A CB -0.792 18.208 19.000 -0.001 0.000 0.815 329 A HN 0.712 nan 8.150 nan 0.000 0.443 330 N N -0.654 118.113 118.700 0.111 0.000 2.396 330 N HA -0.062 4.679 4.740 0.001 0.000 0.180 330 N C 0.640 176.222 175.510 0.120 0.000 1.028 330 N CA 0.722 53.825 53.050 0.089 0.000 0.893 330 N CB 0.067 38.582 38.487 0.048 0.000 0.967 330 N HN 0.207 nan 8.380 nan 0.000 0.440 331 K N -0.149 120.364 120.400 0.189 0.000 2.399 331 K HA 0.056 4.376 4.320 0.001 0.000 0.204 331 K C -0.353 176.311 176.600 0.107 0.000 1.023 331 K CA -0.272 56.112 56.287 0.161 0.000 1.127 331 K CB 0.027 32.671 32.500 0.240 0.000 0.856 331 K HN 0.252 nan 8.250 nan 0.000 0.514 332 W N 2.778 124.050 121.300 -0.047 0.000 2.223 332 W HA -0.002 4.660 4.660 0.002 0.000 0.334 332 W C -0.419 175.870 176.519 -0.383 0.000 1.334 332 W CA 0.662 57.853 57.345 -0.257 0.000 1.246 332 W CB 0.491 29.884 29.460 -0.113 0.000 1.184 332 W HN 0.111 nan 8.180 nan 0.000 0.563 333 Q N 4.942 124.141 119.800 -1.002 0.000 2.788 333 Q HA 0.260 4.601 4.340 0.001 0.000 0.285 333 Q C 0.863 176.672 176.000 -0.318 0.000 1.063 333 Q CA -0.415 55.092 55.803 -0.494 0.000 0.958 333 Q CB 0.635 29.124 28.738 -0.415 0.000 1.211 333 Q HN 0.647 nan 8.270 nan 0.000 0.478 334 G N 0.000 108.864 108.800 0.106 0.000 5.446 334 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 334 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 334 G CA 0.000 45.250 45.100 0.250 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925