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 1rm3_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDAGXGVKQ 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 NKWQ 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 0.000 176.496 176.600 -0.173 0.000 0.988 0 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 0 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 1 L N 1.765 122.880 121.223 -0.180 0.000 2.528 1 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 1 L C -1.505 175.244 176.870 -0.202 0.000 0.961 1 L CA -0.321 54.358 54.840 -0.269 0.000 0.866 1 L CB 1.522 43.400 42.059 -0.301 0.000 1.248 1 L HN -0.009 nan 8.230 nan 0.000 0.404 2 K N 4.127 124.402 120.400 -0.208 0.000 2.382 2 K HA 0.377 4.697 4.320 -0.000 0.000 0.286 2 K C -0.799 175.693 176.600 -0.180 0.000 1.062 2 K CA -0.109 56.084 56.287 -0.156 0.000 1.000 2 K CB 0.697 33.118 32.500 -0.131 0.000 0.954 2 K HN 0.379 nan 8.250 nan 0.000 0.470 3 V N 2.317 122.146 119.914 -0.142 0.000 2.581 3 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 3 V C -0.228 175.746 176.094 -0.200 0.000 1.041 3 V CA -0.884 61.323 62.300 -0.155 0.000 0.907 3 V CB 1.682 33.483 31.823 -0.037 0.000 0.994 3 V HN 0.828 nan 8.190 nan 0.000 0.442 4 A N 5.353 127.967 122.820 -0.344 0.000 2.343 4 A HA 0.821 5.141 4.320 -0.000 0.000 0.316 4 A C -0.733 176.677 177.584 -0.289 0.000 1.104 4 A CA -0.534 51.240 52.037 -0.438 0.000 0.768 4 A CB 0.766 19.110 19.000 -1.093 0.000 1.213 4 A HN 0.766 nan 8.150 nan 0.000 0.456 5 I N 3.195 123.708 120.570 -0.096 0.000 2.291 5 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 5 I C 0.259 176.437 176.117 0.102 0.000 1.050 5 I CA -0.141 61.161 61.300 0.004 0.000 1.245 5 I CB 0.793 38.902 38.000 0.182 0.000 1.405 5 I HN 0.699 nan 8.210 nan 0.000 0.478 6 N N 6.272 125.025 118.700 0.089 0.000 2.500 6 N HA 0.351 5.091 4.740 -0.000 0.000 0.236 6 N C -0.163 175.490 175.510 0.238 0.000 1.022 6 N CA 0.014 53.209 53.050 0.241 0.000 0.935 6 N CB 0.938 39.607 38.487 0.305 0.000 1.147 6 N HN 0.919 nan 8.380 nan 0.000 0.512 7 G N 3.412 112.370 108.800 0.263 0.000 3.035 7 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.674 7 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.674 7 G C -0.747 174.331 174.900 0.297 0.000 1.159 7 G CA -0.804 44.447 45.100 0.251 0.000 1.098 7 G HN 0.544 nan 8.290 nan 0.000 0.473 8 F N 3.421 123.437 119.950 0.109 0.000 2.733 8 F HA 0.508 5.035 4.527 -0.000 0.000 0.344 8 F C 1.220 177.076 175.800 0.094 0.000 1.179 8 F CA -0.056 58.005 58.000 0.102 0.000 1.316 8 F CB -0.086 38.976 39.000 0.102 0.000 1.577 8 F HN 0.603 nan 8.300 nan 0.000 0.591 9 G N 0.867 109.708 108.800 0.068 0.000 2.606 9 G HA2 0.171 4.131 3.960 -0.000 0.000 0.262 9 G HA3 0.171 4.131 3.960 -0.000 0.000 0.262 9 G C 1.031 175.895 174.900 -0.061 0.000 1.394 9 G CA -0.448 44.660 45.100 0.014 0.000 1.044 9 G HN 0.110 nan 8.290 nan 0.000 0.553 10 R N -0.776 119.716 120.500 -0.013 0.000 2.112 10 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 10 R C 2.394 178.695 176.300 0.001 0.000 1.137 10 R CA 1.035 57.130 56.100 -0.008 0.000 0.944 10 R CB -0.988 29.332 30.300 0.034 0.000 0.857 10 R HN 0.424 nan 8.270 nan 0.000 0.435 11 I N -0.151 120.442 120.570 0.039 0.000 2.252 11 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 11 I C 2.421 178.588 176.117 0.083 0.000 1.102 11 I CA 1.540 62.893 61.300 0.088 0.000 1.385 11 I CB -1.781 36.290 38.000 0.119 0.000 1.064 11 I HN 0.234 nan 8.210 nan 0.000 0.414 12 G N 1.040 109.866 108.800 0.042 0.000 2.446 12 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 12 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 12 G C 1.871 176.741 174.900 -0.051 0.000 1.168 12 G CA 0.383 45.531 45.100 0.080 0.000 0.771 12 G HN 0.323 nan 8.290 nan 0.000 0.551 13 R N 0.112 120.375 120.500 -0.396 0.000 2.073 13 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 13 R C 2.450 178.623 176.300 -0.210 0.000 1.120 13 R CA 1.274 57.031 56.100 -0.572 0.000 0.967 13 R CB -0.533 29.387 30.300 -0.634 0.000 0.862 13 R HN 0.292 nan 8.270 nan 0.000 0.436 14 N N 0.673 119.323 118.700 -0.082 0.000 2.120 14 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 14 N C 1.445 176.901 175.510 -0.090 0.000 1.024 14 N CA 1.151 54.198 53.050 -0.005 0.000 0.852 14 N CB -0.296 38.238 38.487 0.077 0.000 1.003 14 N HN 0.112 nan 8.380 nan 0.000 0.424 15 F N 0.828 120.698 119.950 -0.134 0.000 2.126 15 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 15 F C 1.928 177.674 175.800 -0.090 0.000 1.096 15 F CA 0.901 58.822 58.000 -0.132 0.000 1.255 15 F CB -0.432 38.531 39.000 -0.061 0.000 0.997 15 F HN 0.034 nan 8.300 nan 0.000 0.479 16 L N 1.362 122.526 121.223 -0.098 0.000 2.046 16 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 16 L C 1.225 178.000 176.870 -0.158 0.000 1.077 16 L CA 1.473 56.248 54.840 -0.108 0.000 0.747 16 L CB -0.780 41.395 42.059 0.193 0.000 0.896 16 L HN -0.004 nan 8.230 nan 0.000 0.432 17 R N -0.405 119.974 120.500 -0.202 0.000 3.152 17 R HA 0.036 4.376 4.340 -0.000 0.000 0.209 17 R C 0.369 176.667 176.300 -0.002 0.000 1.649 17 R CA 0.736 56.724 56.100 -0.187 0.000 1.185 17 R CB -0.781 29.305 30.300 -0.356 0.000 1.258 17 R HN 0.508 nan 8.270 nan 0.000 0.656 18 H N -0.280 118.736 119.070 -0.091 0.000 4.670 18 H HA -0.197 4.359 4.556 -0.000 0.000 0.090 18 H C 1.445 176.809 175.328 0.061 0.000 0.598 18 H CA 1.700 57.777 56.048 0.048 0.000 1.092 18 H CB -1.276 28.629 29.762 0.239 0.000 0.458 18 H HN 0.572 nan 8.280 nan 0.000 0.742 19 G N 1.525 110.372 108.800 0.078 0.000 2.650 19 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.214 19 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.214 19 G C 0.582 175.468 174.900 -0.024 0.000 1.136 19 G CA 0.274 45.401 45.100 0.044 0.000 0.789 19 G HN 0.242 nan 8.290 nan 0.000 0.536 20 R N 0.726 121.191 120.500 -0.059 0.000 2.543 20 R HA 0.238 4.578 4.340 -0.000 0.000 0.277 20 R C 0.200 176.456 176.300 -0.072 0.000 1.074 20 R CA -0.291 55.771 56.100 -0.064 0.000 1.076 20 R CB 0.795 31.043 30.300 -0.085 0.000 0.993 20 R HN 0.224 nan 8.270 nan 0.000 0.459 21 K N 2.250 122.619 120.400 -0.052 0.000 2.172 21 K HA 0.011 4.331 4.320 -0.000 0.000 0.276 21 K C -0.719 175.854 176.600 -0.047 0.000 1.013 21 K CA -0.245 56.011 56.287 -0.051 0.000 0.913 21 K CB 0.677 33.156 32.500 -0.035 0.000 1.055 21 K HN 0.486 nan 8.250 nan 0.000 0.461 22 D N 1.877 122.248 120.400 -0.047 0.000 2.803 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 22 D C -0.763 175.511 176.300 -0.044 0.000 1.182 22 D CA 0.858 54.834 54.000 -0.041 0.000 0.726 22 D CB -0.750 40.032 40.800 -0.031 0.000 0.987 22 D HN 0.495 nan 8.370 nan 0.000 0.412 23 S N 0.237 115.906 115.700 -0.053 0.000 2.548 23 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 23 S C -1.235 173.335 174.600 -0.050 0.000 1.315 23 S CA -1.135 57.032 58.200 -0.055 0.000 1.050 23 S CB 1.432 64.591 63.200 -0.068 0.000 0.918 23 S HN -0.054 nan 8.310 nan 0.000 0.497 24 P HA 0.213 nan 4.420 nan 0.000 0.236 24 P C -0.546 176.715 177.300 -0.065 0.000 1.177 24 P CA 0.411 63.480 63.100 -0.052 0.000 0.773 24 P CB 0.117 31.792 31.700 -0.042 0.000 0.878 25 L N -0.274 120.916 121.223 -0.055 0.000 2.360 25 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 25 L C 0.085 176.930 176.870 -0.043 0.000 1.057 25 L CA -0.569 54.242 54.840 -0.048 0.000 0.803 25 L CB 0.826 42.881 42.059 -0.007 0.000 1.207 25 L HN -0.228 nan 8.230 nan 0.000 0.445 26 D N 1.375 121.749 120.400 -0.043 0.000 2.358 26 D HA 0.222 4.862 4.640 -0.000 0.000 0.253 26 D C -0.929 175.362 176.300 -0.014 0.000 1.288 26 D CA -0.361 53.621 54.000 -0.030 0.000 0.950 26 D CB 1.550 42.322 40.800 -0.048 0.000 1.197 26 D HN 0.058 nan 8.370 nan 0.000 0.550 27 V N 4.337 124.265 119.914 0.023 0.000 2.403 27 V HA 0.054 4.174 4.120 -0.000 0.000 0.265 27 V C 1.782 177.889 176.094 0.021 0.000 1.034 27 V CA 0.050 62.379 62.300 0.048 0.000 1.036 27 V CB 0.622 32.514 31.823 0.114 0.000 1.032 27 V HN 0.544 nan 8.190 nan 0.000 0.478 28 V N 3.309 123.218 119.914 -0.009 0.000 3.263 28 V HA 0.378 4.498 4.120 -0.000 0.000 0.248 28 V C 0.567 176.665 176.094 0.006 0.000 1.145 28 V CA 0.434 62.732 62.300 -0.005 0.000 1.107 28 V CB 0.815 32.628 31.823 -0.017 0.000 0.797 28 V HN 0.497 nan 8.190 nan 0.000 0.467 29 V N 0.231 120.142 119.914 -0.005 0.000 3.078 29 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 29 V C -1.577 174.531 176.094 0.023 0.000 1.138 29 V CA -0.871 61.449 62.300 0.033 0.000 1.007 29 V CB 2.501 34.399 31.823 0.124 0.000 1.045 29 V HN 0.334 nan 8.190 nan 0.000 0.432 30 I N 3.862 124.452 120.570 0.033 0.000 2.619 30 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 30 I C -1.191 174.969 176.117 0.071 0.000 1.100 30 I CA -0.664 60.630 61.300 -0.009 0.000 1.043 30 I CB 2.308 40.134 38.000 -0.289 0.000 1.239 30 I HN 0.701 nan 8.210 nan 0.000 0.420 31 N N 5.050 123.844 118.700 0.158 0.000 2.354 31 N HA 0.490 5.230 4.740 -0.000 0.000 0.287 31 N C -1.974 173.632 175.510 0.160 0.000 1.016 31 N CA -0.419 52.735 53.050 0.173 0.000 0.871 31 N CB 1.467 40.117 38.487 0.273 0.000 1.299 31 N HN 0.660 nan 8.380 nan 0.000 0.482 32 D N 1.568 122.039 120.400 0.119 0.000 2.655 32 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 32 D C -0.177 176.191 176.300 0.113 0.000 1.229 32 D CA -0.696 53.394 54.000 0.149 0.000 0.807 32 D CB 1.290 42.203 40.800 0.188 0.000 1.514 32 D HN 0.421 nan 8.370 nan 0.000 0.444 33 A N 1.270 124.160 122.820 0.117 0.000 2.121 33 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 33 A C 1.231 178.863 177.584 0.079 0.000 1.154 33 A CA 1.313 53.402 52.037 0.088 0.000 0.679 33 A CB -0.657 18.392 19.000 0.083 0.000 0.795 33 A HN 0.641 nan 8.150 nan 0.000 0.458 37 V N 0.418 120.357 119.914 0.041 0.000 2.407 37 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 37 V C 2.706 178.838 176.094 0.064 0.000 1.041 37 V CA 2.193 64.514 62.300 0.036 0.000 1.040 37 V CB -0.478 31.359 31.823 0.024 0.000 0.671 37 V HN 0.690 nan 8.190 nan 0.000 0.455 38 K N -0.206 120.234 120.400 0.067 0.000 2.283 38 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 38 K C 2.159 178.838 176.600 0.132 0.000 1.048 38 K CA 1.078 57.417 56.287 0.087 0.000 0.948 38 K CB -0.053 32.481 32.500 0.056 0.000 0.742 38 K HN 0.473 nan 8.250 nan 0.000 0.458 39 Q N 0.399 120.275 119.800 0.127 0.000 2.096 39 Q HA -0.038 4.301 4.340 -0.000 0.000 0.197 39 Q C 2.078 178.225 176.000 0.244 0.000 0.964 39 Q CA 0.973 56.880 55.803 0.173 0.000 0.838 39 Q CB 0.024 28.843 28.738 0.135 0.000 0.906 39 Q HN 0.318 nan 8.270 nan 0.000 0.444 40 A N 0.618 123.566 122.820 0.213 0.000 1.883 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 40 A C 2.210 179.984 177.584 0.317 0.000 1.186 40 A CA 2.099 54.306 52.037 0.285 0.000 0.624 40 A CB -0.898 18.122 19.000 0.033 0.000 0.822 40 A HN 0.572 nan 8.150 nan 0.000 0.444 41 S N -1.023 114.802 115.700 0.209 0.000 2.368 41 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 41 S C 1.914 176.638 174.600 0.206 0.000 1.029 41 S CA 1.569 59.881 58.200 0.186 0.000 0.988 41 S CB -0.808 62.471 63.200 0.131 0.000 0.838 41 S HN 0.754 nan 8.310 nan 0.000 0.462 42 H N 1.718 120.888 119.070 0.166 0.000 2.321 42 H HA 0.180 4.736 4.556 -0.000 0.000 0.300 42 H C 1.797 177.267 175.328 0.237 0.000 1.087 42 H CA 1.876 58.060 56.048 0.226 0.000 1.319 42 H CB -0.402 29.489 29.762 0.216 0.000 1.379 42 H HN 0.332 nan 8.280 nan 0.000 0.501 43 L N 0.036 121.412 121.223 0.256 0.000 2.465 43 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 43 L C 1.889 178.798 176.870 0.066 0.000 1.145 43 L CA 0.225 55.157 54.840 0.154 0.000 0.834 43 L CB -0.087 42.085 42.059 0.189 0.000 0.944 43 L HN 0.340 nan 8.230 nan 0.000 0.451 44 L N -0.690 120.602 121.223 0.115 0.000 2.202 44 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 44 L C 2.352 179.232 176.870 0.017 0.000 1.083 44 L CA 1.582 56.466 54.840 0.073 0.000 0.790 44 L CB -0.447 41.784 42.059 0.288 0.000 0.942 44 L HN -0.062 nan 8.230 nan 0.000 0.452 45 K N -0.652 119.717 120.400 -0.052 0.000 2.076 45 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 45 K C -0.352 175.980 176.600 -0.446 0.000 1.051 45 K CA 0.851 56.984 56.287 -0.256 0.000 0.949 45 K CB -0.071 32.095 32.500 -0.557 0.000 0.726 45 K HN 0.273 nan 8.250 nan 0.000 0.443 46 Y N 0.598 120.842 120.300 -0.093 0.000 2.341 46 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 46 Y C -0.263 175.586 175.900 -0.085 0.000 1.014 46 Y CA -1.414 56.615 58.100 -0.119 0.000 1.111 46 Y CB 1.459 39.766 38.460 -0.255 0.000 1.194 46 Y HN -0.069 nan 8.280 nan 0.000 0.462 47 D N 0.690 121.144 120.400 0.089 0.000 2.970 47 D HA 0.177 4.817 4.640 -0.000 0.000 0.230 47 D C -0.171 176.151 176.300 0.037 0.000 1.276 47 D CA -0.212 53.809 54.000 0.036 0.000 0.910 47 D CB 2.094 42.884 40.800 -0.017 0.000 1.590 47 D HN 0.504 nan 8.370 nan 0.000 0.551 48 S N 2.460 118.183 115.700 0.038 0.000 2.507 48 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 48 S C 1.719 176.326 174.600 0.012 0.000 0.988 48 S CA 0.601 58.820 58.200 0.032 0.000 0.944 48 S CB 0.262 63.488 63.200 0.044 0.000 0.762 48 S HN 0.569 nan 8.310 nan 0.000 0.526 49 I N -0.518 120.052 120.570 0.000 0.000 3.443 49 I HA 0.143 4.313 4.170 -0.000 0.000 0.277 49 I C 1.397 177.482 176.117 -0.053 0.000 1.169 49 I CA 0.471 61.758 61.300 -0.022 0.000 1.419 49 I CB 0.079 38.073 38.000 -0.010 0.000 1.331 49 I HN 0.142 nan 8.210 nan 0.000 0.458 50 L N 0.802 121.991 121.223 -0.057 0.000 2.509 50 L HA 0.286 4.626 4.340 -0.000 0.000 0.222 50 L C 1.023 177.838 176.870 -0.092 0.000 1.123 50 L CA 0.294 55.066 54.840 -0.113 0.000 0.856 50 L CB -0.503 41.489 42.059 -0.111 0.000 0.985 50 L HN 0.434 nan 8.230 nan 0.000 0.456 51 G N -0.028 108.748 108.800 -0.039 0.000 2.795 51 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.664 51 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.664 51 G C -0.158 174.756 174.900 0.024 0.000 1.381 51 G CA -0.576 44.521 45.100 -0.005 0.000 0.853 51 G HN 0.007 nan 8.290 nan 0.000 0.545 52 T N 1.418 116.009 114.554 0.062 0.000 2.908 52 T HA 0.303 4.653 4.350 -0.000 0.000 0.301 52 T C 0.446 175.198 174.700 0.087 0.000 1.019 52 T CA 0.339 62.478 62.100 0.065 0.000 1.152 52 T CB 0.410 69.335 68.868 0.096 0.000 0.966 52 T HN 0.785 nan 8.240 nan 0.000 0.540 53 F N 3.666 123.528 119.950 -0.148 0.000 2.543 53 F HA 0.148 4.675 4.527 -0.000 0.000 0.375 53 F C 0.654 176.388 175.800 -0.110 0.000 1.075 53 F CA -1.984 55.942 58.000 -0.124 0.000 1.225 53 F CB 0.086 38.995 39.000 -0.153 0.000 1.099 53 F HN 0.518 nan 8.300 nan 0.000 0.561 54 D N 4.952 125.405 120.400 0.090 0.000 2.551 54 D HA 0.494 5.134 4.640 -0.000 0.000 0.223 54 D C -0.984 175.083 176.300 -0.388 0.000 1.144 54 D CA 0.264 54.196 54.000 -0.114 0.000 1.025 54 D CB -0.425 40.376 40.800 0.002 0.000 1.085 54 D HN 0.730 nan 8.370 nan 0.000 0.506 55 A N 2.829 125.324 122.820 -0.542 0.000 2.586 55 A HA 0.326 4.646 4.320 -0.000 0.000 0.296 55 A C -1.224 176.105 177.584 -0.426 0.000 1.040 55 A CA -1.029 50.660 52.037 -0.580 0.000 0.701 55 A CB 0.674 19.008 19.000 -1.109 0.000 1.277 55 A HN 0.308 nan 8.150 nan 0.000 0.413 56 D N 1.097 121.339 120.400 -0.262 0.000 2.342 56 D HA 0.409 5.049 4.640 -0.000 0.000 0.260 56 D C -0.522 175.684 176.300 -0.158 0.000 1.278 56 D CA 0.651 54.552 54.000 -0.166 0.000 0.910 56 D CB 0.461 41.203 40.800 -0.098 0.000 1.079 56 D HN 0.370 nan 8.370 nan 0.000 0.496 57 V N 5.629 125.462 119.914 -0.136 0.000 2.409 57 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 57 V C 0.132 176.213 176.094 -0.022 0.000 1.020 57 V CA -0.636 61.621 62.300 -0.070 0.000 0.848 57 V CB 1.169 32.966 31.823 -0.044 0.000 0.990 57 V HN 0.646 nan 8.190 nan 0.000 0.430 58 K N 1.971 122.374 120.400 0.005 0.000 2.522 58 K HA 0.699 5.018 4.320 -0.000 0.000 0.275 58 K C -0.456 176.165 176.600 0.036 0.000 1.006 58 K CA -0.836 55.468 56.287 0.028 0.000 0.890 58 K CB 1.764 34.276 32.500 0.019 0.000 1.475 58 K HN 0.334 nan 8.250 nan 0.000 0.441 59 T N 0.131 114.711 114.554 0.044 0.000 3.051 59 T HA 0.193 4.543 4.350 -0.000 0.000 0.356 59 T C 1.278 175.993 174.700 0.026 0.000 1.204 59 T CA 0.157 62.280 62.100 0.038 0.000 0.990 59 T CB -0.026 68.868 68.868 0.044 0.000 1.628 59 T HN 0.727 nan 8.240 nan 0.000 0.550 60 G N 0.279 109.089 108.800 0.017 0.000 1.969 60 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.228 60 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.228 60 G C 0.223 175.133 174.900 0.016 0.000 1.464 60 G CA 0.778 45.887 45.100 0.015 0.000 1.035 60 G HN 0.709 nan 8.290 nan 0.000 0.390 61 D N -1.194 119.214 120.400 0.013 0.000 2.539 61 D HA 0.161 4.801 4.640 -0.000 0.000 0.232 61 D C 1.501 177.808 176.300 0.011 0.000 1.256 61 D CA 0.691 54.699 54.000 0.013 0.000 0.810 61 D CB 0.590 41.397 40.800 0.012 0.000 1.090 61 D HN 0.344 nan 8.370 nan 0.000 0.519 62 S N -0.930 114.776 115.700 0.010 0.000 2.847 62 S HA 0.667 5.137 4.470 -0.000 0.000 0.254 62 S C 0.387 174.992 174.600 0.008 0.000 1.039 62 S CA -0.216 57.990 58.200 0.010 0.000 1.113 62 S CB 1.303 64.510 63.200 0.011 0.000 1.092 62 S HN 0.163 nan 8.310 nan 0.000 0.620 63 A N 1.227 124.050 122.820 0.005 0.000 2.544 63 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 63 A C -1.394 176.191 177.584 0.001 0.000 1.055 63 A CA -0.886 51.151 52.037 0.000 0.000 0.651 63 A CB 0.279 19.283 19.000 0.006 0.000 1.296 63 A HN 0.933 nan 8.150 nan 0.000 0.431 64 I N -1.926 118.642 120.570 -0.004 0.000 3.002 64 I HA 0.906 5.076 4.170 -0.000 0.000 0.310 64 I C -0.301 175.823 176.117 0.011 0.000 1.087 64 I CA -0.797 60.508 61.300 0.007 0.000 1.017 64 I CB 2.214 40.217 38.000 0.005 0.000 1.226 64 I HN 0.651 nan 8.210 nan 0.000 0.443 65 S N 2.404 118.113 115.700 0.015 0.000 2.502 65 S HA 0.752 5.222 4.470 -0.000 0.000 0.304 65 S C -1.060 173.539 174.600 -0.002 0.000 1.097 65 S CA -0.441 57.764 58.200 0.008 0.000 1.045 65 S CB 1.546 64.748 63.200 0.003 0.000 1.019 65 S HN 0.518 nan 8.310 nan 0.000 0.481 66 V N 4.829 124.740 119.914 -0.004 0.000 2.409 66 V HA 0.412 4.531 4.120 -0.000 0.000 0.290 66 V C -0.521 175.549 176.094 -0.041 0.000 1.017 66 V CA -0.675 61.597 62.300 -0.047 0.000 0.841 66 V CB 1.295 33.109 31.823 -0.014 0.000 1.003 66 V HN 1.042 nan 8.190 nan 0.000 0.426 67 D N 4.390 124.740 120.400 -0.083 0.000 2.737 67 D HA -0.218 4.422 4.640 -0.000 0.000 0.233 67 D C 1.327 177.623 176.300 -0.006 0.000 1.155 67 D CA 2.020 55.997 54.000 -0.039 0.000 0.667 67 D CB -0.926 39.892 40.800 0.030 0.000 1.060 67 D HN 1.340 nan 8.370 nan 0.000 0.427 68 G N -0.236 108.557 108.800 -0.012 0.000 2.729 68 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.216 68 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.216 68 G C 0.434 175.338 174.900 0.007 0.000 1.252 68 G CA 0.463 45.562 45.100 -0.002 0.000 0.751 68 G HN 0.596 nan 8.290 nan 0.000 0.527 69 K N 1.286 121.697 120.400 0.018 0.000 2.524 69 K HA 0.399 4.719 4.320 -0.000 0.000 0.279 69 K C 0.289 176.902 176.600 0.021 0.000 0.993 69 K CA 0.160 56.462 56.287 0.024 0.000 1.030 69 K CB 0.484 33.010 32.500 0.043 0.000 0.891 69 K HN 0.239 nan 8.250 nan 0.000 0.488 70 V N 5.960 125.885 119.914 0.017 0.000 2.612 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 70 V C 0.077 176.181 176.094 0.016 0.000 1.046 70 V CA -0.705 61.603 62.300 0.015 0.000 0.946 70 V CB 1.356 33.185 31.823 0.011 0.000 1.003 70 V HN 0.656 nan 8.190 nan 0.000 0.459 71 I N 3.720 124.296 120.570 0.011 0.000 2.500 71 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 71 I C -0.160 175.955 176.117 -0.003 0.000 1.063 71 I CA -0.934 60.370 61.300 0.006 0.000 1.062 71 I CB 1.897 39.898 38.000 0.003 0.000 1.223 71 I HN 0.458 nan 8.210 nan 0.000 0.435 72 K N 4.304 124.710 120.400 0.011 0.000 2.440 72 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 72 K C -0.572 176.031 176.600 0.005 0.000 0.980 72 K CA -0.070 56.228 56.287 0.019 0.000 0.953 72 K CB 1.269 33.798 32.500 0.047 0.000 0.925 72 K HN 0.309 nan 8.250 nan 0.000 0.497 73 V N 3.036 122.952 119.914 0.003 0.000 2.482 73 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 73 V C -0.112 175.990 176.094 0.012 0.000 1.026 73 V CA -0.921 61.370 62.300 -0.015 0.000 0.856 73 V CB 1.664 33.460 31.823 -0.045 0.000 1.001 73 V HN 0.606 nan 8.190 nan 0.000 0.424 74 V N 2.341 122.274 119.914 0.033 0.000 3.234 74 V HA 0.963 5.083 4.120 -0.000 0.000 0.317 74 V C -0.264 175.842 176.094 0.020 0.000 1.147 74 V CA -0.492 61.821 62.300 0.021 0.000 1.037 74 V CB 2.388 34.218 31.823 0.011 0.000 1.148 74 V HN 0.849 nan 8.190 nan 0.000 0.455 75 S N 1.393 117.095 115.700 0.003 0.000 2.680 75 S HA 0.542 5.012 4.470 -0.000 0.000 0.262 75 S C -1.753 172.843 174.600 -0.007 0.000 1.138 75 S CA -0.362 57.847 58.200 0.015 0.000 1.072 75 S CB 0.465 63.678 63.200 0.022 0.000 1.097 75 S HN 1.151 nan 8.310 nan 0.000 0.468 76 D N 2.609 123.006 120.400 -0.006 0.000 2.548 76 D HA 0.307 4.947 4.640 -0.000 0.000 0.214 76 D C 0.931 177.234 176.300 0.005 0.000 1.345 76 D CA -0.460 53.523 54.000 -0.028 0.000 0.945 76 D CB 1.047 41.788 40.800 -0.098 0.000 1.499 76 D HN 0.380 nan 8.370 nan 0.000 0.579 77 R N 1.495 122.018 120.500 0.038 0.000 2.200 77 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 77 R C 0.649 177.022 176.300 0.121 0.000 1.127 77 R CA 0.605 56.763 56.100 0.097 0.000 0.989 77 R CB -0.360 29.986 30.300 0.077 0.000 0.869 77 R HN 0.298 nan 8.270 nan 0.000 0.459 78 N N 0.679 119.386 118.700 0.013 0.000 2.444 78 N HA 0.140 4.880 4.740 -0.000 0.000 0.262 78 N C -2.116 173.268 175.510 -0.210 0.000 0.974 78 N CA -2.132 50.886 53.050 -0.053 0.000 0.933 78 N CB 2.013 40.470 38.487 -0.049 0.000 1.137 78 N HN -0.216 nan 8.380 nan 0.000 0.498 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 1.562 178.583 177.300 -0.464 0.000 1.148 79 P CA 0.984 63.743 63.100 -0.570 0.000 0.822 79 P CB 0.252 31.309 31.700 -1.072 0.000 0.784 80 V N -1.860 117.853 119.914 -0.334 0.000 2.392 80 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 80 V C 1.091 177.049 176.094 -0.227 0.000 1.059 80 V CA 2.031 64.192 62.300 -0.232 0.000 1.051 80 V CB -2.053 29.680 31.823 -0.150 0.000 0.658 80 V HN 0.084 nan 8.190 nan 0.000 0.455 81 N N 0.986 119.549 118.700 -0.228 0.000 2.441 81 N HA 0.400 5.140 4.740 -0.000 0.000 0.225 81 N C -0.353 174.980 175.510 -0.295 0.000 1.208 81 N CA -0.112 52.815 53.050 -0.204 0.000 0.847 81 N CB -0.144 38.256 38.487 -0.146 0.000 1.121 81 N HN 0.493 nan 8.380 nan 0.000 0.479 82 L N 1.067 122.014 121.223 -0.460 0.000 2.325 82 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 82 L C -1.591 174.951 176.870 -0.547 0.000 1.023 82 L CA -2.051 52.342 54.840 -0.745 0.000 0.811 82 L CB 1.685 42.812 42.059 -1.553 0.000 1.249 82 L HN -0.052 nan 8.230 nan 0.000 0.431 83 P HA -0.052 nan 4.420 nan 0.000 0.254 83 P C 0.736 178.185 177.300 0.248 0.000 1.631 83 P CA 0.249 63.324 63.100 -0.041 0.000 0.861 83 P CB -0.149 31.554 31.700 0.005 0.000 1.663 84 W N 0.635 121.950 121.300 0.025 0.000 2.333 84 W HA -0.120 4.540 4.660 -0.000 0.000 0.316 84 W C 2.512 179.050 176.519 0.032 0.000 1.215 84 W CA 0.671 58.036 57.345 0.034 0.000 1.278 84 W CB -1.033 28.459 29.460 0.053 0.000 1.154 84 W HN 0.124 nan 8.180 nan 0.000 0.486 85 G N 0.547 109.518 108.800 0.284 0.000 2.418 85 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.217 85 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.217 85 G C 0.740 175.718 174.900 0.129 0.000 1.158 85 G CA 1.595 46.797 45.100 0.170 0.000 0.771 85 G HN 0.163 nan 8.290 nan 0.000 0.545 86 D N 0.410 120.880 120.400 0.117 0.000 2.158 86 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 86 D C 2.406 178.762 176.300 0.092 0.000 0.995 86 D CA 1.011 55.063 54.000 0.086 0.000 0.846 86 D CB -0.128 40.712 40.800 0.067 0.000 0.941 86 D HN 0.327 nan 8.370 nan 0.000 0.456 87 M N -1.111 118.567 119.600 0.130 0.000 2.509 87 M HA 0.196 4.676 4.480 -0.000 0.000 0.250 87 M C 0.897 177.241 176.300 0.073 0.000 1.132 87 M CA 0.435 55.797 55.300 0.103 0.000 1.080 87 M CB 0.664 33.345 32.600 0.135 0.000 1.408 87 M HN 0.112 nan 8.290 nan 0.000 0.484 88 G N 2.449 111.304 108.800 0.090 0.000 2.256 88 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.272 88 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.272 88 G C -0.156 174.760 174.900 0.027 0.000 1.076 88 G CA -0.472 44.667 45.100 0.066 0.000 0.882 88 G HN 0.345 nan 8.290 nan 0.000 0.497 89 I N 1.013 121.593 120.570 0.017 0.000 2.598 89 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 89 I C 1.150 177.227 176.117 -0.066 0.000 1.140 89 I CA -0.028 61.207 61.300 -0.110 0.000 1.420 89 I CB 0.502 38.311 38.000 -0.317 0.000 1.387 89 I HN 0.254 nan 8.210 nan 0.000 0.553 90 D N 5.027 125.362 120.400 -0.108 0.000 2.201 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 90 D C 0.444 176.772 176.300 0.046 0.000 0.961 90 D CA 0.921 54.907 54.000 -0.023 0.000 0.861 90 D CB 0.614 41.145 40.800 -0.447 0.000 0.997 90 D HN 0.240 nan 8.370 nan 0.000 0.486 91 L N 0.985 122.136 121.223 -0.119 0.000 2.436 91 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 91 L C -1.409 175.294 176.870 -0.278 0.000 0.974 91 L CA -0.820 53.948 54.840 -0.121 0.000 0.826 91 L CB 2.466 44.478 42.059 -0.079 0.000 1.291 91 L HN -0.337 nan 8.230 nan 0.000 0.406 92 V N 5.985 125.707 119.914 -0.321 0.000 2.417 92 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 92 V C -0.105 175.769 176.094 -0.366 0.000 1.024 92 V CA -0.584 61.433 62.300 -0.472 0.000 0.861 92 V CB 1.704 33.130 31.823 -0.662 0.000 0.985 92 V HN 0.501 nan 8.190 nan 0.000 0.436 93 I N 4.168 124.521 120.570 -0.360 0.000 2.278 93 I HA 0.229 4.399 4.170 -0.000 0.000 0.296 93 I C 0.562 176.548 176.117 -0.218 0.000 1.121 93 I CA -0.338 60.754 61.300 -0.348 0.000 1.267 93 I CB 0.614 38.264 38.000 -0.583 0.000 1.447 93 I HN 0.669 nan 8.210 nan 0.000 0.509 94 E N 5.058 125.170 120.200 -0.147 0.000 1.858 94 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 94 E C 0.870 177.511 176.600 0.068 0.000 1.215 94 E CA -0.099 56.301 56.400 0.000 0.000 0.952 94 E CB 0.175 29.919 29.700 0.074 0.000 1.058 94 E HN 0.656 nan 8.360 nan 0.000 0.407 95 G N 2.770 111.622 108.800 0.087 0.000 4.144 95 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.297 95 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.297 95 G C 0.900 175.875 174.900 0.125 0.000 1.090 95 G CA 0.197 45.353 45.100 0.093 0.000 0.870 95 G HN 0.530 nan 8.290 nan 0.000 0.532 96 T N -3.725 110.934 114.554 0.175 0.000 3.054 96 T HA 0.297 4.647 4.350 -0.000 0.000 0.259 96 T C 2.107 176.839 174.700 0.053 0.000 1.092 96 T CA 1.164 63.355 62.100 0.151 0.000 1.121 96 T CB 0.083 69.099 68.868 0.247 0.000 0.912 96 T HN 1.221 nan 8.240 nan 0.000 0.489 97 G N 0.671 109.499 108.800 0.048 0.000 2.179 97 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 97 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 97 G C 0.923 175.776 174.900 -0.078 0.000 0.977 97 G CA 0.747 45.845 45.100 -0.004 0.000 0.641 97 G HN 1.486 nan 8.290 nan 0.000 0.533 98 V N -4.059 115.743 119.914 -0.187 0.000 3.635 98 V HA 0.655 4.774 4.120 -0.000 0.000 0.266 98 V C 0.898 176.678 176.094 -0.523 0.000 1.316 98 V CA 0.450 62.504 62.300 -0.411 0.000 1.060 98 V CB -0.148 31.298 31.823 -0.629 0.000 0.820 98 V HN 0.295 nan 8.190 nan 0.000 0.447 99 F N 2.229 122.219 119.950 0.067 0.000 2.434 99 F HA 0.558 5.085 4.527 -0.000 0.000 0.316 99 F C 1.233 177.080 175.800 0.080 0.000 1.222 99 F CA -0.365 57.680 58.000 0.076 0.000 1.207 99 F CB 1.047 40.118 39.000 0.118 0.000 1.466 99 F HN 0.057 nan 8.300 nan 0.000 0.545 100 V N -3.067 116.935 119.914 0.146 0.000 3.471 100 V HA 0.094 4.214 4.120 -0.000 0.000 0.258 100 V C 0.549 176.703 176.094 0.099 0.000 1.192 100 V CA 0.270 62.636 62.300 0.110 0.000 1.116 100 V CB -0.661 31.194 31.823 0.055 0.000 0.792 100 V HN 0.340 nan 8.190 nan 0.000 0.459 101 D N -0.383 120.078 120.400 0.102 0.000 2.466 101 D HA 0.265 4.905 4.640 -0.000 0.000 0.262 101 D C 1.245 177.602 176.300 0.095 0.000 1.177 101 D CA -0.802 53.246 54.000 0.080 0.000 1.035 101 D CB 0.736 41.573 40.800 0.061 0.000 1.105 101 D HN -0.104 nan 8.370 nan 0.000 0.551 102 R N -0.602 119.940 120.500 0.071 0.000 2.092 102 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 102 R C 1.080 177.421 176.300 0.069 0.000 1.119 102 R CA 1.285 57.425 56.100 0.067 0.000 0.970 102 R CB -0.166 30.163 30.300 0.047 0.000 0.864 102 R HN 0.546 nan 8.270 nan 0.000 0.440 103 D N -0.544 119.896 120.400 0.066 0.000 2.077 103 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 103 D C 1.850 178.197 176.300 0.078 0.000 0.986 103 D CA 1.619 55.655 54.000 0.060 0.000 0.829 103 D CB -0.507 40.326 40.800 0.054 0.000 0.983 103 D HN 0.324 nan 8.370 nan 0.000 0.453 104 G N 1.008 109.893 108.800 0.141 0.000 2.459 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 104 G C 1.700 176.681 174.900 0.136 0.000 1.183 104 G CA 1.497 46.750 45.100 0.255 0.000 0.776 104 G HN 0.392 nan 8.290 nan 0.000 0.552 105 A N 0.631 123.563 122.820 0.187 0.000 2.015 105 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 105 A C 2.624 180.293 177.584 0.142 0.000 1.163 105 A CA 1.810 53.971 52.037 0.207 0.000 0.646 105 A CB -0.766 18.361 19.000 0.213 0.000 0.806 105 A HN 0.538 nan 8.150 nan 0.000 0.448 106 G N -0.062 108.785 108.800 0.079 0.000 2.471 106 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 106 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 106 G C 1.503 176.414 174.900 0.019 0.000 1.125 106 G CA 0.867 46.003 45.100 0.060 0.000 0.775 106 G HN 0.598 nan 8.290 nan 0.000 0.548 107 K N -0.176 120.175 120.400 -0.081 0.000 2.281 107 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 107 K C 2.008 178.507 176.600 -0.168 0.000 1.046 107 K CA 0.871 57.052 56.287 -0.176 0.000 0.938 107 K CB -0.173 32.129 32.500 -0.329 0.000 0.737 107 K HN 0.365 nan 8.250 nan 0.000 0.458 108 H N 0.558 119.639 119.070 0.019 0.000 2.395 108 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 108 H C 2.128 177.590 175.328 0.225 0.000 1.070 108 H CA 0.958 57.128 56.048 0.203 0.000 1.356 108 H CB 0.040 29.932 29.762 0.217 0.000 1.401 108 H HN 0.136 nan 8.280 nan 0.000 0.524 109 L N 0.503 121.862 121.223 0.227 0.000 2.093 109 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 109 L C 2.588 179.529 176.870 0.118 0.000 1.085 109 L CA 0.958 55.893 54.840 0.158 0.000 0.755 109 L CB -0.333 41.787 42.059 0.102 0.000 0.904 109 L HN 0.228 nan 8.230 nan 0.000 0.435 110 Q N 0.100 119.942 119.800 0.070 0.000 2.050 110 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 110 Q C 2.316 178.337 176.000 0.034 0.000 0.980 110 Q CA 1.572 57.394 55.803 0.031 0.000 0.840 110 Q CB -0.321 28.409 28.738 -0.013 0.000 0.898 110 Q HN 0.538 nan 8.270 nan 0.000 0.424 111 A N 0.053 122.890 122.820 0.029 0.000 2.259 111 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 111 A C 1.521 179.177 177.584 0.120 0.000 1.178 111 A CA 1.213 53.248 52.037 -0.003 0.000 0.734 111 A CB -0.497 18.398 19.000 -0.174 0.000 0.774 111 A HN 0.559 nan 8.150 nan 0.000 0.481 112 G N -2.978 105.924 108.800 0.171 0.000 2.192 112 G HA2 0.190 4.150 3.960 -0.000 0.000 0.193 112 G HA3 0.190 4.150 3.960 -0.000 0.000 0.193 112 G C 0.337 175.375 174.900 0.230 0.000 0.999 112 G CA 0.081 45.291 45.100 0.184 0.000 0.659 112 G HN 1.518 nan 8.290 nan 0.000 0.503 113 A N 0.254 123.253 122.820 0.299 0.000 2.425 113 A HA 0.687 5.007 4.320 -0.000 0.000 0.249 113 A C 1.259 178.930 177.584 0.145 0.000 1.084 113 A CA 0.936 53.090 52.037 0.194 0.000 0.781 113 A CB 0.401 19.503 19.000 0.170 0.000 1.019 113 A HN 0.349 nan 8.150 nan 0.000 0.490 114 K N 0.418 120.902 120.400 0.140 0.000 2.186 114 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 114 K C 0.603 177.273 176.600 0.117 0.000 1.052 114 K CA 1.083 57.477 56.287 0.178 0.000 0.965 114 K CB 0.141 32.859 32.500 0.365 0.000 0.746 114 K HN 0.657 nan 8.250 nan 0.000 0.457 115 K N 0.219 120.686 120.400 0.112 0.000 2.575 115 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 115 K C -1.926 174.680 176.600 0.010 0.000 0.969 115 K CA -0.599 55.721 56.287 0.055 0.000 0.868 115 K CB 2.395 34.940 32.500 0.075 0.000 1.457 115 K HN -0.235 nan 8.250 nan 0.000 0.426 116 V N 3.214 123.130 119.914 0.004 0.000 2.709 116 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 116 V C -1.008 175.072 176.094 -0.024 0.000 1.062 116 V CA -0.929 61.346 62.300 -0.041 0.000 0.901 116 V CB 1.756 33.580 31.823 0.001 0.000 1.003 116 V HN 0.700 nan 8.190 nan 0.000 0.425 117 L N 5.536 126.716 121.223 -0.072 0.000 2.342 117 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 117 L C -0.784 176.062 176.870 -0.040 0.000 0.997 117 L CA -0.419 54.389 54.840 -0.054 0.000 0.838 117 L CB 1.029 43.022 42.059 -0.111 0.000 1.224 117 L HN 0.589 nan 8.230 nan 0.000 0.416 118 I N 4.097 124.682 120.570 0.025 0.000 2.379 118 I HA 0.072 4.241 4.170 -0.000 0.000 0.290 118 I C 1.076 177.245 176.117 0.087 0.000 1.063 118 I CA -0.183 61.154 61.300 0.061 0.000 1.351 118 I CB 1.442 39.496 38.000 0.090 0.000 1.410 118 I HN 0.623 nan 8.210 nan 0.000 0.505 119 T N 3.362 117.976 114.554 0.099 0.000 4.029 119 T HA 0.589 4.938 4.350 -0.000 0.000 0.226 119 T C 0.074 174.904 174.700 0.218 0.000 0.838 119 T CA -0.305 61.930 62.100 0.225 0.000 0.907 119 T CB -0.455 68.539 68.868 0.211 0.000 1.296 119 T HN 0.759 nan 8.240 nan 0.000 0.711 120 A N 0.997 123.921 122.820 0.173 0.000 2.490 120 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 120 A C -3.023 174.609 177.584 0.079 0.000 1.047 120 A CA -1.486 50.599 52.037 0.080 0.000 0.632 120 A CB 0.148 19.164 19.000 0.028 0.000 1.323 120 A HN 0.253 nan 8.150 nan 0.000 0.448 121 P HA 0.301 nan 4.420 nan 0.000 0.321 121 P C -0.850 176.471 177.300 0.035 0.000 1.338 121 P CA 0.221 63.341 63.100 0.034 0.000 0.764 121 P CB 0.174 31.881 31.700 0.011 0.000 1.641 122 K N -1.813 118.603 120.400 0.027 0.000 2.501 122 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 122 K C -0.242 176.370 176.600 0.019 0.000 0.934 122 K CA -0.806 55.491 56.287 0.017 0.000 0.797 122 K CB 1.641 34.150 32.500 0.015 0.000 1.270 122 K HN 0.721 nan 8.250 nan 0.000 0.431 123 G N 1.756 110.562 108.800 0.010 0.000 2.548 123 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.208 123 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.208 123 G C -1.418 173.486 174.900 0.006 0.000 1.308 123 G CA -0.072 45.034 45.100 0.010 0.000 0.924 123 G HN 0.854 nan 8.290 nan 0.000 0.540 124 D N 0.783 121.188 120.400 0.007 0.000 2.508 124 D HA 0.506 5.146 4.640 -0.000 0.000 0.224 124 D C 0.376 176.681 176.300 0.008 0.000 1.171 124 D CA 0.040 54.041 54.000 0.002 0.000 1.006 124 D CB -0.562 40.240 40.800 0.003 0.000 1.073 124 D HN 0.547 nan 8.370 nan 0.000 0.513 125 I N 3.452 124.024 120.570 0.003 0.000 2.447 125 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 125 I C -2.130 173.976 176.117 -0.018 0.000 1.023 125 I CA -2.426 58.882 61.300 0.014 0.000 1.083 125 I CB 2.223 40.242 38.000 0.032 0.000 1.245 125 I HN 0.090 nan 8.210 nan 0.000 0.434 126 P HA 0.048 nan 4.420 nan 0.000 0.262 126 P C -0.432 176.738 177.300 -0.216 0.000 1.199 126 P CA 0.086 63.110 63.100 -0.127 0.000 0.763 126 P CB 0.297 32.022 31.700 0.042 0.000 0.790 127 T N 1.297 115.617 114.554 -0.391 0.000 2.855 127 T HA 0.646 4.996 4.350 -0.000 0.000 0.281 127 T C -0.946 173.438 174.700 -0.526 0.000 1.007 127 T CA -0.645 61.289 62.100 -0.276 0.000 1.009 127 T CB 0.674 69.469 68.868 -0.122 0.000 0.983 127 T HN 0.140 nan 8.240 nan 0.000 0.455 128 Y N 0.686 121.000 120.300 0.023 0.000 2.512 128 Y HA 0.637 5.187 4.550 -0.000 0.000 0.348 128 Y C -0.551 175.346 175.900 -0.005 0.000 0.990 128 Y CA -1.310 56.798 58.100 0.013 0.000 1.033 128 Y CB 2.466 40.933 38.460 0.013 0.000 1.259 128 Y HN 0.560 nan 8.280 nan 0.000 0.461 129 V N 3.460 123.461 119.914 0.144 0.000 2.409 129 V HA 0.275 4.395 4.120 -0.000 0.000 0.290 129 V C -0.456 175.675 176.094 0.062 0.000 1.017 129 V CA -1.058 61.284 62.300 0.071 0.000 0.841 129 V CB 1.480 33.325 31.823 0.038 0.000 1.003 129 V HN 0.612 nan 8.190 nan 0.000 0.426 130 V N 4.967 124.896 119.914 0.025 0.000 2.617 130 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 130 V C 1.551 177.657 176.094 0.020 0.000 1.040 130 V CA 1.852 64.158 62.300 0.010 0.000 1.149 130 V CB 0.329 32.136 31.823 -0.027 0.000 0.914 130 V HN 1.311 nan 8.190 nan 0.000 0.487 131 G N 3.309 112.125 108.800 0.028 0.000 2.195 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 131 G C 0.381 175.304 174.900 0.039 0.000 0.984 131 G CA 0.313 45.432 45.100 0.033 0.000 0.633 131 G HN 0.714 nan 8.290 nan 0.000 0.525 132 V N 0.080 120.021 119.914 0.044 0.000 2.996 132 V HA 0.256 4.375 4.120 -0.000 0.000 0.235 132 V C 1.347 177.476 176.094 0.058 0.000 1.205 132 V CA 1.836 64.161 62.300 0.042 0.000 1.225 132 V CB 0.334 32.172 31.823 0.026 0.000 0.995 132 V HN 0.814 nan 8.190 nan 0.000 0.484 133 N N -0.194 118.563 118.700 0.095 0.000 2.127 133 N HA -0.028 4.712 4.740 -0.000 0.000 0.229 133 N C 1.195 176.849 175.510 0.240 0.000 1.374 133 N CA 0.364 53.497 53.050 0.138 0.000 0.763 133 N CB 0.132 38.690 38.487 0.118 0.000 1.269 133 N HN 0.337 nan 8.380 nan 0.000 0.516 134 E N 1.997 122.299 120.200 0.171 0.000 2.267 134 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 134 E C 0.740 177.377 176.600 0.061 0.000 0.998 134 E CA 1.183 57.641 56.400 0.097 0.000 0.830 134 E CB -0.189 29.513 29.700 0.003 0.000 0.751 134 E HN 0.619 nan 8.360 nan 0.000 0.491 135 E N 0.602 120.855 120.200 0.089 0.000 2.265 135 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 135 E C 1.952 178.609 176.600 0.094 0.000 0.996 135 E CA 0.853 57.298 56.400 0.074 0.000 0.832 135 E CB -0.233 29.504 29.700 0.061 0.000 0.756 135 E HN 0.512 nan 8.360 nan 0.000 0.491 136 G N 0.635 109.539 108.800 0.172 0.000 2.679 136 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 136 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 136 G C 0.306 175.343 174.900 0.228 0.000 1.137 136 G CA -0.226 45.011 45.100 0.229 0.000 0.787 136 G HN 0.175 nan 8.290 nan 0.000 0.534 137 Y N 2.682 122.888 120.300 -0.156 0.000 2.379 137 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 137 Y C 0.260 176.073 175.900 -0.145 0.000 1.238 137 Y CA -0.208 57.637 58.100 -0.426 0.000 1.405 137 Y CB 0.959 38.994 38.460 -0.708 0.000 1.310 137 Y HN 0.039 nan 8.280 nan 0.000 0.569 138 T N 2.721 116.518 114.554 -1.262 0.000 2.993 138 T HA 0.120 4.470 4.350 -0.000 0.000 0.312 138 T C 0.337 174.376 174.700 -1.103 0.000 1.115 138 T CA -0.759 60.801 62.100 -0.900 0.000 1.027 138 T CB 1.010 69.659 68.868 -0.364 0.000 1.116 138 T HN 0.902 nan 8.240 nan 0.000 0.464 139 H N 2.225 120.853 119.070 -0.737 0.000 2.492 139 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 139 H C 1.994 177.107 175.328 -0.359 0.000 1.095 139 H CA 1.899 57.677 56.048 -0.450 0.000 1.281 139 H CB -0.195 29.354 29.762 -0.356 0.000 1.374 139 H HN 0.837 nan 8.280 nan 0.000 0.545 140 A N 0.536 123.234 122.820 -0.203 0.000 2.125 140 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 140 A C 0.720 178.212 177.584 -0.154 0.000 1.156 140 A CA 0.730 52.686 52.037 -0.135 0.000 0.671 140 A CB -0.122 18.814 19.000 -0.105 0.000 0.794 140 A HN 0.342 nan 8.150 nan 0.000 0.459 141 D N 0.342 120.625 120.400 -0.197 0.000 2.343 141 D HA 0.195 4.835 4.640 -0.000 0.000 0.255 141 D C 1.305 177.569 176.300 -0.060 0.000 1.187 141 D CA 0.933 54.895 54.000 -0.062 0.000 0.875 141 D CB 1.330 42.166 40.800 0.060 0.000 1.136 141 D HN 0.422 nan 8.370 nan 0.000 0.469 142 T N -0.359 114.177 114.554 -0.030 0.000 3.044 142 T HA 0.167 4.517 4.350 -0.000 0.000 0.255 142 T C 1.038 175.755 174.700 0.028 0.000 1.073 142 T CA 0.201 62.284 62.100 -0.028 0.000 1.125 142 T CB 0.444 69.303 68.868 -0.016 0.000 0.908 142 T HN 0.290 nan 8.240 nan 0.000 0.480 143 I N 2.645 123.250 120.570 0.059 0.000 2.468 143 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 143 I C -0.861 175.324 176.117 0.113 0.000 1.039 143 I CA -1.398 59.949 61.300 0.079 0.000 1.074 143 I CB 2.067 40.112 38.000 0.075 0.000 1.228 143 I HN 0.303 nan 8.210 nan 0.000 0.436 144 I N 2.099 122.744 120.570 0.125 0.000 2.785 144 I HA 0.721 4.891 4.170 -0.000 0.000 0.302 144 I C -0.618 175.577 176.117 0.129 0.000 1.069 144 I CA -0.535 60.875 61.300 0.183 0.000 1.045 144 I CB 2.304 40.474 38.000 0.284 0.000 1.236 144 I HN 0.449 nan 8.210 nan 0.000 0.429 145 S N 2.288 118.066 115.700 0.131 0.000 2.537 145 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 145 S C -0.057 174.614 174.600 0.119 0.000 1.092 145 S CA -0.570 57.689 58.200 0.099 0.000 1.048 145 S CB 1.364 64.601 63.200 0.063 0.000 1.053 145 S HN 0.805 nan 8.310 nan 0.000 0.501 146 N N 2.454 121.226 118.700 0.121 0.000 2.238 146 N HA 0.461 5.201 4.740 -0.000 0.000 0.222 146 N C 0.312 175.940 175.510 0.198 0.000 1.133 146 N CA 0.656 53.771 53.050 0.107 0.000 0.854 146 N CB 0.069 38.549 38.487 -0.011 0.000 1.041 146 N HN 1.003 nan 8.380 nan 0.000 0.510 147 A N -0.662 122.257 122.820 0.164 0.000 6.366 147 A HA -0.159 4.160 4.320 -0.000 0.000 0.248 147 A C 0.362 178.065 177.584 0.197 0.000 2.181 147 A CA 0.581 52.703 52.037 0.142 0.000 0.702 147 A CB -2.045 17.017 19.000 0.104 0.000 1.003 147 A HN 0.794 nan 8.150 nan 0.000 0.367 148 S N -1.462 114.296 115.700 0.096 0.000 2.730 148 S HA 0.505 4.975 4.470 -0.000 0.000 0.284 148 S C 1.501 176.108 174.600 0.012 0.000 1.153 148 S CA 0.141 58.325 58.200 -0.027 0.000 0.995 148 S CB 0.866 64.045 63.200 -0.034 0.000 1.058 148 S HN 2.339 nan 8.310 nan 0.000 0.552 149 C N -0.279 118.940 119.300 -0.136 0.000 2.429 149 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 149 C C 2.552 177.624 174.990 0.136 0.000 1.262 149 C CA 1.092 60.176 59.018 0.109 0.000 1.733 149 C CB -2.289 25.556 27.740 0.174 0.000 2.010 149 C HN 0.899 nan 8.230 nan 0.000 0.483 150 T N 1.362 115.990 114.554 0.125 0.000 2.746 150 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 150 T C 1.858 176.460 174.700 -0.162 0.000 1.039 150 T CA 2.331 64.392 62.100 -0.066 0.000 1.142 150 T CB -0.675 68.253 68.868 0.100 0.000 0.866 150 T HN 0.686 nan 8.240 nan 0.000 0.444 151 T N 2.028 116.548 114.554 -0.057 0.000 2.867 151 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 151 T C 1.890 176.552 174.700 -0.062 0.000 1.057 151 T CA 1.065 63.129 62.100 -0.060 0.000 1.136 151 T CB -0.380 68.480 68.868 -0.014 0.000 0.874 151 T HN 0.367 nan 8.240 nan 0.000 0.466 152 N N -0.066 118.630 118.700 -0.006 0.000 2.396 152 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 152 N C 1.884 177.359 175.510 -0.058 0.000 1.028 152 N CA 0.480 53.541 53.050 0.017 0.000 0.893 152 N CB -0.201 38.370 38.487 0.141 0.000 0.967 152 N HN 0.432 nan 8.380 nan 0.000 0.440 153 C N -0.766 118.408 119.300 -0.210 0.000 2.519 153 C HA 0.243 4.703 4.460 -0.000 0.000 0.281 153 C C 2.295 177.232 174.990 -0.088 0.000 1.331 153 C CA -0.087 58.780 59.018 -0.253 0.000 1.725 153 C CB -1.007 26.211 27.740 -0.870 0.000 2.079 153 C HN 0.385 nan 8.230 nan 0.000 0.496 154 L N 2.301 123.389 121.223 -0.225 0.000 2.023 154 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 154 L C 2.791 179.341 176.870 -0.533 0.000 1.073 154 L CA 2.521 57.098 54.840 -0.438 0.000 0.745 154 L CB -1.174 40.689 42.059 -0.327 0.000 0.900 154 L HN 0.379 nan 8.230 nan 0.000 0.435 155 A N 0.059 122.717 122.820 -0.270 0.000 1.903 155 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 155 A C 0.112 177.609 177.584 -0.146 0.000 1.191 155 A CA 2.312 54.235 52.037 -0.190 0.000 0.638 155 A CB -2.178 16.766 19.000 -0.094 0.000 0.823 155 A HN 0.423 nan 8.150 nan 0.000 0.451 156 P HA -0.201 nan 4.420 nan 0.000 0.214 156 P C 1.452 178.807 177.300 0.091 0.000 1.163 156 P CA 1.812 64.929 63.100 0.027 0.000 0.889 156 P CB -0.257 31.484 31.700 0.068 0.000 0.790 157 F N -2.518 117.402 119.950 -0.049 0.000 2.512 157 F HA 0.080 4.607 4.527 -0.000 0.000 0.296 157 F C 1.674 177.566 175.800 0.153 0.000 1.110 157 F CA 0.340 58.340 58.000 -0.000 0.000 1.446 157 F CB -1.656 37.111 39.000 -0.388 0.000 1.092 157 F HN -0.306 nan 8.300 nan 0.000 0.554 158 V N 1.401 121.085 119.914 -0.383 0.000 2.427 158 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 158 V C 2.706 178.793 176.094 -0.011 0.000 1.051 158 V CA 2.189 64.354 62.300 -0.225 0.000 1.048 158 V CB -0.724 30.903 31.823 -0.327 0.000 0.666 158 V HN 0.445 nan 8.190 nan 0.000 0.456 159 K N -0.017 120.380 120.400 -0.005 0.000 2.063 159 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 159 K C 2.020 178.676 176.600 0.093 0.000 1.048 159 K CA 1.778 58.087 56.287 0.036 0.000 0.928 159 K CB -0.154 32.365 32.500 0.032 0.000 0.713 159 K HN 0.350 nan 8.250 nan 0.000 0.442 160 V N 1.614 121.638 119.914 0.183 0.000 2.358 160 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 160 V C 2.330 178.545 176.094 0.202 0.000 1.047 160 V CA 1.497 63.924 62.300 0.211 0.000 1.035 160 V CB -0.361 31.691 31.823 0.382 0.000 0.658 160 V HN 0.318 nan 8.190 nan 0.000 0.452 161 L N 0.059 121.468 121.223 0.310 0.000 2.079 161 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 161 L C 2.339 179.352 176.870 0.239 0.000 1.081 161 L CA 2.025 57.066 54.840 0.334 0.000 0.752 161 L CB -0.527 41.717 42.059 0.309 0.000 0.896 161 L HN 0.401 nan 8.230 nan 0.000 0.433 162 D N -0.780 119.697 120.400 0.129 0.000 2.149 162 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 162 D C 2.276 178.594 176.300 0.031 0.000 0.972 162 D CA 1.040 55.084 54.000 0.074 0.000 0.835 162 D CB 0.167 40.989 40.800 0.037 0.000 0.966 162 D HN 0.281 nan 8.370 nan 0.000 0.476 163 Q N -0.472 119.333 119.800 0.009 0.000 2.119 163 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 163 Q C 1.859 177.784 176.000 -0.125 0.000 0.972 163 Q CA 0.815 56.594 55.803 -0.040 0.000 0.847 163 Q CB 0.127 28.848 28.738 -0.029 0.000 0.903 163 Q HN 0.173 nan 8.270 nan 0.000 0.433 164 K N -0.332 119.936 120.400 -0.219 0.000 2.186 164 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 164 K C 1.353 177.459 176.600 -0.823 0.000 1.052 164 K CA 0.951 56.883 56.287 -0.592 0.000 0.965 164 K CB 0.281 32.246 32.500 -0.890 0.000 0.746 164 K HN 0.211 nan 8.250 nan 0.000 0.457 165 F N -0.320 119.604 119.950 -0.043 0.000 2.789 165 F HA 0.297 4.824 4.527 -0.000 0.000 0.320 165 F C 0.593 176.382 175.800 -0.019 0.000 1.079 165 F CA -0.034 57.944 58.000 -0.037 0.000 1.205 165 F CB 0.614 39.583 39.000 -0.051 0.000 1.046 165 F HN 0.036 nan 8.300 nan 0.000 0.586 166 G N 2.860 111.737 108.800 0.129 0.000 3.115 166 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.291 166 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.291 166 G C -0.402 174.548 174.900 0.083 0.000 1.012 166 G CA -0.711 44.436 45.100 0.078 0.000 0.929 166 G HN 0.248 nan 8.290 nan 0.000 0.413 167 I N 2.445 123.055 120.570 0.067 0.000 2.556 167 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 167 I C 1.782 177.916 176.117 0.029 0.000 1.114 167 I CA -0.337 60.992 61.300 0.048 0.000 1.418 167 I CB 0.749 38.770 38.000 0.034 0.000 1.394 167 I HN 0.444 nan 8.210 nan 0.000 0.552 168 I N 5.255 125.840 120.570 0.025 0.000 2.685 168 I HA 0.034 4.204 4.170 -0.000 0.000 0.251 168 I C 0.726 176.849 176.117 0.009 0.000 1.102 168 I CA 0.646 61.956 61.300 0.016 0.000 1.442 168 I CB 0.107 38.117 38.000 0.017 0.000 1.194 168 I HN 0.626 nan 8.210 nan 0.000 0.448 169 K N 0.385 120.790 120.400 0.008 0.000 2.607 169 K HA 0.674 4.994 4.320 -0.000 0.000 0.287 169 K C -1.060 175.541 176.600 0.002 0.000 0.996 169 K CA -0.814 55.475 56.287 0.002 0.000 0.876 169 K CB 2.268 34.770 32.500 0.002 0.000 1.496 169 K HN 0.047 nan 8.250 nan 0.000 0.415 170 G N 0.280 109.079 108.800 -0.002 0.000 2.489 170 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 170 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 170 G C -1.466 173.431 174.900 -0.005 0.000 1.487 170 G CA -0.385 44.714 45.100 -0.001 0.000 0.795 170 G HN 0.883 nan 8.290 nan 0.000 0.513 171 T N -2.002 112.551 114.554 -0.002 0.000 2.906 171 T HA 0.804 5.154 4.350 -0.000 0.000 0.295 171 T C -0.246 174.454 174.700 0.001 0.000 1.075 171 T CA -0.634 61.464 62.100 -0.003 0.000 1.005 171 T CB 1.979 70.846 68.868 -0.001 0.000 1.136 171 T HN 1.605 nan 8.240 nan 0.000 0.498 172 M N -0.402 119.197 119.600 -0.001 0.000 2.575 172 M HA 0.824 5.304 4.480 -0.000 0.000 0.284 172 M C -1.411 174.894 176.300 0.009 0.000 1.253 172 M CA -0.512 54.792 55.300 0.007 0.000 0.861 172 M CB 2.272 34.873 32.600 0.001 0.000 1.733 172 M HN 0.504 nan 8.290 nan 0.000 0.462 173 T N 0.788 115.351 114.554 0.014 0.000 2.921 173 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 173 T C -1.319 173.400 174.700 0.031 0.000 1.013 173 T CA -0.598 61.513 62.100 0.017 0.000 0.990 173 T CB 1.797 70.669 68.868 0.006 0.000 1.023 173 T HN 0.830 nan 8.240 nan 0.000 0.447 174 T N 2.340 116.931 114.554 0.062 0.000 2.772 174 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 174 T C -0.244 174.516 174.700 0.100 0.000 0.994 174 T CA -0.403 61.764 62.100 0.111 0.000 0.951 174 T CB 0.406 69.408 68.868 0.223 0.000 0.933 174 T HN 0.492 nan 8.240 nan 0.000 0.447 175 T N 6.337 120.918 114.554 0.044 0.000 2.782 175 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 175 T C -0.333 174.387 174.700 0.035 0.000 0.944 175 T CA -0.327 61.791 62.100 0.030 0.000 1.001 175 T CB -0.325 68.531 68.868 -0.020 0.000 0.932 175 T HN 0.554 nan 8.240 nan 0.000 0.524 176 H N 1.805 120.865 119.070 -0.018 0.000 2.499 176 H HA 0.414 4.970 4.556 -0.000 0.000 0.340 176 H C 0.076 175.371 175.328 -0.055 0.000 1.148 176 H CA -0.444 55.577 56.048 -0.045 0.000 1.215 176 H CB 1.541 31.302 29.762 -0.001 0.000 1.529 176 H HN 0.444 nan 8.280 nan 0.000 0.510 177 S N 2.893 118.546 115.700 -0.078 0.000 2.579 177 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 177 S C -0.461 174.207 174.600 0.112 0.000 1.345 177 S CA -0.437 57.705 58.200 -0.098 0.000 1.031 177 S CB 0.006 63.048 63.200 -0.262 0.000 0.892 177 S HN 0.458 nan 8.310 nan 0.000 0.529 178 Y N 0.519 120.881 120.300 0.102 0.000 2.426 178 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 178 Y C 0.708 176.657 175.900 0.081 0.000 1.256 178 Y CA -0.975 57.172 58.100 0.079 0.000 1.451 178 Y CB -0.468 38.017 38.460 0.042 0.000 1.342 178 Y HN 0.603 nan 8.280 nan 0.000 0.600 179 T N -2.279 112.465 114.554 0.317 0.000 2.864 179 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 179 T C 1.070 175.872 174.700 0.169 0.000 1.082 179 T CA -0.567 61.660 62.100 0.212 0.000 1.009 179 T CB 1.224 70.158 68.868 0.110 0.000 1.234 179 T HN 0.892 nan 8.240 nan 0.000 0.526 180 G N -0.160 108.713 108.800 0.121 0.000 2.479 180 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 180 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 180 G C 1.000 175.943 174.900 0.070 0.000 1.115 180 G CA 1.093 46.244 45.100 0.085 0.000 0.757 180 G HN 0.885 nan 8.290 nan 0.000 0.560 181 D N -0.430 120.015 120.400 0.076 0.000 2.310 181 D HA 0.002 4.642 4.640 -0.000 0.000 0.212 181 D C 1.631 178.027 176.300 0.160 0.000 0.965 181 D CA 0.410 54.471 54.000 0.102 0.000 0.879 181 D CB 0.093 40.950 40.800 0.096 0.000 0.921 181 D HN 0.410 nan 8.370 nan 0.000 0.510 182 Q N -0.345 119.512 119.800 0.094 0.000 2.171 182 Q HA 0.405 4.745 4.340 -0.000 0.000 0.217 182 Q C -0.220 175.806 176.000 0.043 0.000 0.995 182 Q CA -0.753 55.082 55.803 0.053 0.000 0.979 182 Q CB 0.918 29.660 28.738 0.006 0.000 1.152 182 Q HN -0.045 nan 8.270 nan 0.000 0.525 183 R N 0.982 121.488 120.500 0.009 0.000 2.532 183 R HA 0.190 4.530 4.340 -0.000 0.000 0.295 183 R C 0.542 176.802 176.300 -0.068 0.000 0.968 183 R CA -0.530 55.566 56.100 -0.005 0.000 0.916 183 R CB 0.772 31.084 30.300 0.021 0.000 1.124 183 R HN 0.562 nan 8.270 nan 0.000 0.463 184 L N 1.788 122.968 121.223 -0.072 0.000 2.093 184 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 184 L C 0.097 176.921 176.870 -0.076 0.000 1.085 184 L CA 1.854 56.632 54.840 -0.104 0.000 0.755 184 L CB 0.143 42.156 42.059 -0.077 0.000 0.904 184 L HN 0.430 nan 8.230 nan 0.000 0.435 185 L N -0.613 120.583 121.223 -0.045 0.000 2.409 185 L HA 0.318 4.658 4.340 -0.000 0.000 0.262 185 L C -0.869 175.989 176.870 -0.019 0.000 0.992 185 L CA -1.277 53.544 54.840 -0.032 0.000 0.817 185 L CB 1.632 43.677 42.059 -0.023 0.000 1.350 185 L HN -0.225 nan 8.230 nan 0.000 0.411 186 D N 2.636 123.026 120.400 -0.016 0.000 2.819 186 D HA 0.259 4.898 4.640 -0.000 0.000 0.236 186 D C -0.108 176.193 176.300 0.001 0.000 1.181 186 D CA 0.921 54.916 54.000 -0.008 0.000 0.855 186 D CB 0.450 41.245 40.800 -0.008 0.000 1.146 186 D HN 0.643 nan 8.370 nan 0.000 0.540 187 A N 2.032 124.861 122.820 0.014 0.000 2.602 187 A HA 0.622 4.942 4.320 -0.000 0.000 0.290 187 A C 0.283 177.895 177.584 0.046 0.000 1.114 187 A CA -0.774 51.276 52.037 0.022 0.000 0.683 187 A CB 1.101 20.112 19.000 0.018 0.000 1.281 187 A HN 0.331 nan 8.150 nan 0.000 0.416 191 R N 1.705 122.293 120.500 0.148 0.000 2.117 191 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 191 R C 0.148 176.574 176.300 0.210 0.000 1.143 191 R CA 1.536 57.719 56.100 0.139 0.000 0.968 191 R CB 0.023 30.353 30.300 0.050 0.000 0.863 191 R HN 0.227 nan 8.270 nan 0.000 0.444 192 D N 1.053 121.702 120.400 0.416 0.000 2.365 192 D HA 0.083 4.723 4.640 -0.000 0.000 0.237 192 D C 0.996 177.267 176.300 -0.048 0.000 1.190 192 D CA -0.213 53.823 54.000 0.059 0.000 0.867 192 D CB 1.078 41.801 40.800 -0.128 0.000 1.050 192 D HN 0.169 nan 8.370 nan 0.000 0.491 193 L N 3.512 124.728 121.223 -0.013 0.000 2.349 193 L HA -0.131 4.208 4.340 -0.000 0.000 0.220 193 L C 2.381 179.215 176.870 -0.060 0.000 1.130 193 L CA 0.763 55.591 54.840 -0.020 0.000 0.791 193 L CB -0.056 41.999 42.059 -0.006 0.000 0.918 193 L HN 0.300 nan 8.230 nan 0.000 0.444 194 R N -0.301 120.142 120.500 -0.096 0.000 2.075 194 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 194 R C 2.115 178.324 176.300 -0.151 0.000 1.118 194 R CA 0.347 56.390 56.100 -0.095 0.000 0.986 194 R CB -0.161 30.095 30.300 -0.074 0.000 0.884 194 R HN 0.291 nan 8.270 nan 0.000 0.439 195 R N 0.861 121.191 120.500 -0.282 0.000 2.328 195 R HA 0.022 4.362 4.340 -0.000 0.000 0.207 195 R C 1.793 177.884 176.300 -0.348 0.000 1.056 195 R CA 0.772 56.636 56.100 -0.393 0.000 1.016 195 R CB -0.073 29.794 30.300 -0.723 0.000 0.872 195 R HN 0.169 nan 8.270 nan 0.000 0.471 196 A N 1.021 123.703 122.820 -0.230 0.000 2.167 196 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 196 A C 0.611 178.177 177.584 -0.031 0.000 1.151 196 A CA 0.396 52.407 52.037 -0.043 0.000 0.735 196 A CB 0.122 19.135 19.000 0.021 0.000 0.802 196 A HN 0.006 nan 8.150 nan 0.000 0.467 197 R N -0.094 120.373 120.500 -0.055 0.000 2.459 197 R HA 0.497 4.836 4.340 -0.000 0.000 0.281 197 R C 0.244 176.518 176.300 -0.043 0.000 1.050 197 R CA 0.051 56.128 56.100 -0.038 0.000 1.055 197 R CB 0.025 30.304 30.300 -0.034 0.000 1.045 197 R HN 0.206 nan 8.270 nan 0.000 0.495 198 A N 1.971 124.768 122.820 -0.039 0.000 2.547 198 A HA 0.040 4.360 4.320 -0.000 0.000 0.269 198 A C 1.435 178.978 177.584 -0.067 0.000 1.041 198 A CA 0.904 52.909 52.037 -0.054 0.000 0.855 198 A CB -0.323 18.653 19.000 -0.040 0.000 0.934 198 A HN 0.859 nan 8.150 nan 0.000 0.521 199 A N 2.310 125.059 122.820 -0.117 0.000 1.969 199 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 199 A C 2.014 179.527 177.584 -0.119 0.000 1.169 199 A CA 1.697 53.651 52.037 -0.137 0.000 0.635 199 A CB -0.564 18.280 19.000 -0.260 0.000 0.810 199 A HN 1.082 nan 8.150 nan 0.000 0.445 200 C N -0.760 118.441 119.300 -0.165 0.000 2.626 200 C HA 0.419 4.879 4.460 -0.000 0.000 0.266 200 C C 1.820 176.822 174.990 0.019 0.000 1.317 200 C CA 0.281 59.274 59.018 -0.041 0.000 1.716 200 C CB -1.574 26.125 27.740 -0.069 0.000 1.819 200 C HN 0.570 nan 8.230 nan 0.000 0.578 201 L N -0.115 121.107 121.223 -0.002 0.000 2.731 201 L HA 0.319 4.659 4.340 -0.000 0.000 0.240 201 L C 0.272 177.152 176.870 0.016 0.000 1.120 201 L CA 0.327 55.172 54.840 0.009 0.000 0.913 201 L CB -0.318 41.738 42.059 -0.005 0.000 1.213 201 L HN 0.256 nan 8.230 nan 0.000 0.515 202 N N 0.102 118.814 118.700 0.021 0.000 2.405 202 N HA 0.495 5.235 4.740 -0.000 0.000 0.285 202 N C -1.014 174.518 175.510 0.036 0.000 1.262 202 N CA -0.554 52.509 53.050 0.021 0.000 0.773 202 N CB 2.985 41.475 38.487 0.005 0.000 1.490 202 N HN -0.121 nan 8.380 nan 0.000 0.486 203 I N 1.613 122.200 120.570 0.028 0.000 2.297 203 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 203 I C -0.362 175.767 176.117 0.019 0.000 1.033 203 I CA -0.577 60.742 61.300 0.032 0.000 1.253 203 I CB 1.058 39.073 38.000 0.025 0.000 1.396 203 I HN 0.034 nan 8.210 nan 0.000 0.476 204 V N 9.155 129.082 119.914 0.021 0.000 2.294 204 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 204 V C -2.205 173.886 176.094 -0.006 0.000 1.027 204 V CA -1.834 60.466 62.300 -0.000 0.000 0.823 204 V CB 0.888 32.704 31.823 -0.012 0.000 1.030 204 V HN 0.548 nan 8.190 nan 0.000 0.457 205 P HA 0.319 nan 4.420 nan 0.000 0.268 205 P C -0.137 177.147 177.300 -0.026 0.000 1.205 205 P CA 0.406 63.499 63.100 -0.011 0.000 0.771 205 P CB 0.766 32.460 31.700 -0.010 0.000 0.858 206 T N 0.989 115.528 114.554 -0.025 0.000 2.830 206 T HA 0.350 4.700 4.350 -0.000 0.000 0.322 206 T C -0.629 174.055 174.700 -0.028 0.000 1.501 206 T CA -0.458 61.619 62.100 -0.037 0.000 1.036 206 T CB 0.514 69.347 68.868 -0.057 0.000 1.379 206 T HN 0.130 nan 8.240 nan 0.000 0.493 207 S N 1.501 117.184 115.700 -0.027 0.000 2.593 207 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 207 S C -0.005 174.580 174.600 -0.026 0.000 1.334 207 S CA -0.327 57.861 58.200 -0.021 0.000 1.015 207 S CB 1.166 64.356 63.200 -0.016 0.000 0.912 207 S HN 0.815 nan 8.310 nan 0.000 0.541 208 T N -0.530 114.011 114.554 -0.020 0.000 2.916 208 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 208 T C 0.605 175.294 174.700 -0.019 0.000 1.119 208 T CA -0.286 61.801 62.100 -0.022 0.000 1.008 208 T CB 1.271 70.132 68.868 -0.013 0.000 1.129 208 T HN 0.592 nan 8.240 nan 0.000 0.480 209 G N 1.064 109.851 108.800 -0.021 0.000 3.159 209 G HA2 0.426 4.386 3.960 -0.000 0.000 0.232 209 G HA3 0.426 4.386 3.960 -0.000 0.000 0.232 209 G C 1.484 176.369 174.900 -0.024 0.000 1.116 209 G CA 0.651 45.738 45.100 -0.021 0.000 0.767 209 G HN 0.950 nan 8.290 nan 0.000 0.547 210 A N 1.533 124.339 122.820 -0.025 0.000 1.908 210 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 210 A C 2.784 180.340 177.584 -0.046 0.000 1.181 210 A CA 2.331 54.348 52.037 -0.034 0.000 0.627 210 A CB -0.788 18.193 19.000 -0.033 0.000 0.818 210 A HN 0.767 nan 8.150 nan 0.000 0.445 211 A N 0.979 123.775 122.820 -0.040 0.000 1.873 211 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 211 A C 2.132 179.690 177.584 -0.043 0.000 1.193 211 A CA 2.479 54.489 52.037 -0.045 0.000 0.629 211 A CB -0.627 18.354 19.000 -0.032 0.000 0.826 211 A HN 0.753 nan 8.150 nan 0.000 0.447 212 K N -0.782 119.597 120.400 -0.034 0.000 2.155 212 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 212 K C 1.961 178.540 176.600 -0.035 0.000 1.052 212 K CA 1.125 57.393 56.287 -0.031 0.000 0.948 212 K CB -0.413 32.072 32.500 -0.024 0.000 0.728 212 K HN 0.270 nan 8.250 nan 0.000 0.448 213 A N 1.719 124.518 122.820 -0.036 0.000 2.019 213 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 213 A C 2.299 179.855 177.584 -0.047 0.000 1.164 213 A CA 1.143 53.158 52.037 -0.037 0.000 0.644 213 A CB -0.624 18.358 19.000 -0.030 0.000 0.805 213 A HN 0.145 nan 8.150 nan 0.000 0.449 214 V N -0.183 119.698 119.914 -0.056 0.000 2.469 214 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 214 V C 2.949 179.009 176.094 -0.056 0.000 1.064 214 V CA 1.760 64.019 62.300 -0.068 0.000 1.066 214 V CB -1.096 30.672 31.823 -0.092 0.000 0.667 214 V HN 0.611 nan 8.190 nan 0.000 0.461 215 A N -0.497 122.294 122.820 -0.048 0.000 2.070 215 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 215 A C 2.182 179.740 177.584 -0.042 0.000 1.159 215 A CA 1.364 53.377 52.037 -0.040 0.000 0.656 215 A CB -0.390 18.590 19.000 -0.034 0.000 0.800 215 A HN 0.534 nan 8.150 nan 0.000 0.453 216 L N -0.347 120.846 121.223 -0.050 0.000 2.044 216 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 216 L C 2.516 179.343 176.870 -0.072 0.000 1.075 216 L CA 1.590 56.392 54.840 -0.064 0.000 0.747 216 L CB -0.504 41.511 42.059 -0.074 0.000 0.903 216 L HN 0.421 nan 8.230 nan 0.000 0.435 217 V N -3.422 116.454 119.914 -0.063 0.000 3.235 217 V HA 0.069 4.189 4.120 -0.000 0.000 0.259 217 V C 0.964 177.042 176.094 -0.027 0.000 1.133 217 V CA 0.444 62.715 62.300 -0.048 0.000 1.128 217 V CB -0.173 31.631 31.823 -0.033 0.000 0.757 217 V HN 0.247 nan 8.190 nan 0.000 0.469 218 L N 0.612 121.815 121.223 -0.033 0.000 2.480 218 L HA 0.406 4.746 4.340 -0.000 0.000 0.253 218 L C -1.916 174.939 176.870 -0.025 0.000 1.324 218 L CA -1.364 53.461 54.840 -0.025 0.000 0.916 218 L CB 1.845 43.885 42.059 -0.031 0.000 1.160 218 L HN 0.014 nan 8.230 nan 0.000 0.503 219 P HA -0.227 nan 4.420 nan 0.000 0.218 219 P C 1.243 178.533 177.300 -0.016 0.000 1.152 219 P CA 1.375 64.463 63.100 -0.020 0.000 0.857 219 P CB 0.231 31.922 31.700 -0.015 0.000 0.787 220 N N -1.211 117.481 118.700 -0.013 0.000 2.443 220 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 220 N C 1.138 176.641 175.510 -0.012 0.000 1.037 220 N CA 0.722 53.766 53.050 -0.009 0.000 0.896 220 N CB -0.533 37.950 38.487 -0.005 0.000 0.959 220 N HN -0.020 nan 8.380 nan 0.000 0.442 221 L N 0.356 121.568 121.223 -0.018 0.000 2.592 221 L HA 0.146 4.486 4.340 -0.000 0.000 0.227 221 L C 0.574 177.430 176.870 -0.023 0.000 1.127 221 L CA 0.242 55.069 54.840 -0.022 0.000 0.884 221 L CB -1.166 40.872 42.059 -0.035 0.000 1.065 221 L HN 0.211 nan 8.230 nan 0.000 0.457 222 K N 0.775 121.163 120.400 -0.020 0.000 2.453 222 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 222 K C 1.220 177.811 176.600 -0.016 0.000 1.045 222 K CA 0.937 57.212 56.287 -0.019 0.000 1.059 222 K CB 0.211 32.700 32.500 -0.017 0.000 0.901 222 K HN 0.328 nan 8.250 nan 0.000 0.475 223 G N 3.739 112.529 108.800 -0.017 0.000 2.168 223 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.263 223 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.263 223 G C 0.625 175.517 174.900 -0.012 0.000 0.977 223 G CA 0.806 45.898 45.100 -0.013 0.000 0.659 223 G HN 0.756 nan 8.290 nan 0.000 0.533 224 K N -0.937 119.455 120.400 -0.015 0.000 2.352 224 K HA 0.427 4.747 4.320 -0.000 0.000 0.194 224 K C 0.849 177.440 176.600 -0.015 0.000 1.038 224 K CA 0.388 56.667 56.287 -0.013 0.000 1.023 224 K CB 0.354 32.847 32.500 -0.011 0.000 0.840 224 K HN 0.419 nan 8.250 nan 0.000 0.519 225 L N 0.339 121.549 121.223 -0.022 0.000 2.354 225 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 225 L C -0.512 176.344 176.870 -0.022 0.000 1.008 225 L CA -1.075 53.750 54.840 -0.025 0.000 0.819 225 L CB 1.724 43.760 42.059 -0.039 0.000 1.339 225 L HN -0.065 nan 8.230 nan 0.000 0.420 226 N N -0.319 118.370 118.700 -0.019 0.000 2.774 226 N HA 0.839 5.579 4.740 -0.000 0.000 0.264 226 N C -1.136 174.366 175.510 -0.014 0.000 1.415 226 N CA -0.034 53.006 53.050 -0.016 0.000 0.815 226 N CB 2.998 41.478 38.487 -0.012 0.000 1.514 226 N HN 0.809 nan 8.380 nan 0.000 0.523 227 G N -0.343 108.450 108.800 -0.012 0.000 2.441 227 G HA2 0.523 4.483 3.960 -0.000 0.000 0.294 227 G HA3 0.523 4.483 3.960 -0.000 0.000 0.294 227 G C -1.572 173.326 174.900 -0.005 0.000 1.393 227 G CA -0.480 44.615 45.100 -0.007 0.000 0.796 227 G HN 0.686 nan 8.290 nan 0.000 0.494 228 I N -3.177 117.394 120.570 0.001 0.000 3.279 228 I HA 0.964 5.134 4.170 -0.000 0.000 0.315 228 I C -0.337 175.787 176.117 0.011 0.000 1.187 228 I CA -1.583 59.718 61.300 0.001 0.000 0.953 228 I CB 2.072 40.071 38.000 -0.000 0.000 1.279 228 I HN 1.158 nan 8.210 nan 0.000 0.465 229 A N 2.857 125.683 122.820 0.009 0.000 2.401 229 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 229 A C -1.225 176.373 177.584 0.022 0.000 1.075 229 A CA -0.655 51.397 52.037 0.025 0.000 0.746 229 A CB 1.689 20.692 19.000 0.006 0.000 1.277 229 A HN 0.707 nan 8.150 nan 0.000 0.425 230 L N 3.007 124.256 121.223 0.044 0.000 2.377 230 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 230 L C -0.275 176.634 176.870 0.065 0.000 0.991 230 L CA -0.844 54.019 54.840 0.038 0.000 0.851 230 L CB 1.306 43.383 42.059 0.030 0.000 1.218 230 L HN 0.630 nan 8.230 nan 0.000 0.420 231 R N 2.643 123.179 120.500 0.060 0.000 2.389 231 R HA 0.497 4.836 4.340 -0.000 0.000 0.295 231 R C -0.250 176.108 176.300 0.098 0.000 1.075 231 R CA -0.249 55.909 56.100 0.096 0.000 1.005 231 R CB 1.501 31.848 30.300 0.079 0.000 0.987 231 R HN 0.465 nan 8.270 nan 0.000 0.452 232 V N 0.388 120.370 119.914 0.114 0.000 3.126 232 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 232 V C -2.389 173.805 176.094 0.167 0.000 1.138 232 V CA -2.692 59.672 62.300 0.107 0.000 1.034 232 V CB 2.379 34.241 31.823 0.065 0.000 1.075 232 V HN 0.439 nan 8.190 nan 0.000 0.442 233 P HA 0.177 nan 4.420 nan 0.000 0.246 233 P C -0.223 177.160 177.300 0.138 0.000 1.675 233 P CA 0.601 63.863 63.100 0.270 0.000 0.908 233 P CB -0.877 30.930 31.700 0.177 0.000 1.890 234 T N -3.600 110.888 114.554 -0.109 0.000 2.876 234 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 234 T C -2.276 171.968 174.700 -0.761 0.000 1.014 234 T CA -2.473 59.474 62.100 -0.255 0.000 0.986 234 T CB 2.494 71.277 68.868 -0.141 0.000 1.021 234 T HN -0.176 nan 8.240 nan 0.000 0.458 235 P HA 0.114 nan 4.420 nan 0.000 0.231 235 P C -0.006 177.073 177.300 -0.369 0.000 1.168 235 P CA 0.556 63.257 63.100 -0.665 0.000 0.779 235 P CB 0.115 31.694 31.700 -0.202 0.000 0.844 236 N N -1.690 116.852 118.700 -0.263 0.000 3.043 236 N HA 0.323 5.063 4.740 -0.000 0.000 0.243 236 N C -1.942 173.470 175.510 -0.164 0.000 1.347 236 N CA -0.377 52.568 53.050 -0.174 0.000 0.896 236 N CB 1.144 39.578 38.487 -0.090 0.000 1.501 236 N HN -0.281 nan 8.380 nan 0.000 0.504 237 V N 0.318 120.118 119.914 -0.190 0.000 3.288 237 V HA -0.066 4.053 4.120 -0.000 0.000 0.473 237 V C -0.791 175.113 176.094 -0.317 0.000 0.682 237 V CA 0.227 62.416 62.300 -0.186 0.000 2.015 237 V CB -1.293 30.506 31.823 -0.040 0.000 2.472 237 V HN 0.806 nan 8.190 nan 0.000 0.499 238 S N 2.484 117.821 115.700 -0.604 0.000 2.704 238 S HA 0.919 5.389 4.470 -0.000 0.000 0.296 238 S C -0.612 173.699 174.600 -0.481 0.000 1.138 238 S CA -0.316 57.455 58.200 -0.714 0.000 0.875 238 S CB 2.582 64.977 63.200 -1.342 0.000 1.151 238 S HN 1.611 nan 8.310 nan 0.000 0.500 239 V N 1.525 121.290 119.914 -0.249 0.000 2.760 239 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 239 V C -1.346 174.732 176.094 -0.027 0.000 1.077 239 V CA -0.454 61.705 62.300 -0.236 0.000 0.910 239 V CB 1.813 33.175 31.823 -0.768 0.000 1.008 239 V HN 0.681 nan 8.190 nan 0.000 0.424 240 V N 5.272 125.196 119.914 0.017 0.000 2.472 240 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 240 V C -0.515 175.545 176.094 -0.057 0.000 1.037 240 V CA -0.347 61.976 62.300 0.039 0.000 0.908 240 V CB 1.818 33.700 31.823 0.098 0.000 0.985 240 V HN 0.943 nan 8.190 nan 0.000 0.454 241 D N 4.550 124.936 120.400 -0.022 0.000 2.464 241 D HA 0.338 4.978 4.640 -0.000 0.000 0.243 241 D C -0.981 175.335 176.300 0.028 0.000 1.104 241 D CA -0.356 53.624 54.000 -0.034 0.000 0.883 241 D CB 1.426 42.195 40.800 -0.053 0.000 1.050 241 D HN 0.345 nan 8.370 nan 0.000 0.524 242 L N 4.257 125.531 121.223 0.085 0.000 2.295 242 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 242 L C -1.407 175.512 176.870 0.080 0.000 1.035 242 L CA -0.513 54.392 54.840 0.108 0.000 0.806 242 L CB 1.701 43.892 42.059 0.220 0.000 1.214 242 L HN 0.126 nan 8.230 nan 0.000 0.426 243 V N 6.019 125.960 119.914 0.045 0.000 2.444 243 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 243 V C -0.525 175.583 176.094 0.024 0.000 1.022 243 V CA -0.460 61.858 62.300 0.030 0.000 0.850 243 V CB 1.737 33.568 31.823 0.013 0.000 0.992 243 V HN 0.690 nan 8.190 nan 0.000 0.426 244 V N 2.187 122.115 119.914 0.024 0.000 3.007 244 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 244 V C -0.749 175.348 176.094 0.005 0.000 1.120 244 V CA -0.854 61.456 62.300 0.017 0.000 0.980 244 V CB 1.875 33.715 31.823 0.029 0.000 1.033 244 V HN 0.869 nan 8.190 nan 0.000 0.429 245 Q N 1.960 121.764 119.800 0.007 0.000 2.271 245 Q HA 0.725 5.065 4.340 -0.000 0.000 0.258 245 Q C -0.675 175.334 176.000 0.014 0.000 0.936 245 Q CA -0.617 55.188 55.803 0.004 0.000 0.909 245 Q CB 1.953 30.695 28.738 0.007 0.000 1.253 245 Q HN 1.187 nan 8.270 nan 0.000 0.440 246 V N 0.763 120.685 119.914 0.013 0.000 2.994 246 V HA 0.506 4.626 4.120 -0.000 0.000 0.318 246 V C 0.393 176.519 176.094 0.053 0.000 1.085 246 V CA -0.461 61.866 62.300 0.045 0.000 0.998 246 V CB 1.713 33.571 31.823 0.058 0.000 1.063 246 V HN 0.871 nan 8.190 nan 0.000 0.447 247 S N 0.099 115.842 115.700 0.073 0.000 2.377 247 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 247 S C 0.941 175.586 174.600 0.075 0.000 1.030 247 S CA 0.883 59.120 58.200 0.060 0.000 0.970 247 S CB -0.220 63.010 63.200 0.050 0.000 0.830 247 S HN 0.809 nan 8.310 nan 0.000 0.473 248 K N 2.506 122.978 120.400 0.120 0.000 2.248 248 K HA 0.168 4.488 4.320 -0.000 0.000 0.281 248 K C -0.755 175.937 176.600 0.154 0.000 1.054 248 K CA -0.314 56.059 56.287 0.143 0.000 0.903 248 K CB 0.470 33.077 32.500 0.178 0.000 1.077 248 K HN 0.016 nan 8.250 nan 0.000 0.474 249 K N 2.121 122.587 120.400 0.110 0.000 2.469 249 K HA 0.003 4.323 4.320 -0.000 0.000 0.274 249 K C 0.174 176.852 176.600 0.130 0.000 0.983 249 K CA 0.508 56.851 56.287 0.093 0.000 0.974 249 K CB 1.016 33.568 32.500 0.086 0.000 0.913 249 K HN 0.674 nan 8.250 nan 0.000 0.493 250 T N 1.100 115.704 114.554 0.083 0.000 2.648 250 T HA 0.656 5.006 4.350 -0.000 0.000 0.304 250 T C -1.983 172.810 174.700 0.156 0.000 1.312 250 T CA -0.834 61.303 62.100 0.061 0.000 1.023 250 T CB 0.576 69.271 68.868 -0.287 0.000 1.612 250 T HN 0.450 nan 8.240 nan 0.000 0.487 251 F N -0.909 118.986 119.950 -0.092 0.000 2.662 251 F HA 0.862 5.389 4.527 -0.000 0.000 0.312 251 F C 1.030 176.776 175.800 -0.090 0.000 1.113 251 F CA -0.717 57.239 58.000 -0.074 0.000 0.951 251 F CB 0.322 39.304 39.000 -0.031 0.000 1.344 251 F HN 0.667 nan 8.300 nan 0.000 0.462 252 A N 0.397 123.256 122.820 0.065 0.000 1.881 252 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 252 A C 1.880 179.423 177.584 -0.069 0.000 1.215 252 A CA 2.405 54.434 52.037 -0.014 0.000 0.648 252 A CB -0.878 18.155 19.000 0.055 0.000 0.832 252 A HN 0.813 nan 8.150 nan 0.000 0.455 253 E N -0.773 119.444 120.200 0.028 0.000 2.204 253 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 253 E C 1.904 178.384 176.600 -0.200 0.000 0.989 253 E CA 1.173 57.571 56.400 -0.004 0.000 0.824 253 E CB -0.317 29.478 29.700 0.157 0.000 0.756 253 E HN 0.883 nan 8.360 nan 0.000 0.477 254 E N 0.582 120.405 120.200 -0.628 0.000 2.072 254 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 254 E C 2.076 178.493 176.600 -0.306 0.000 0.982 254 E CA 0.780 56.813 56.400 -0.611 0.000 0.803 254 E CB 0.243 29.269 29.700 -1.123 0.000 0.755 254 E HN -0.024 nan 8.360 nan 0.000 0.453 255 V N 1.641 121.320 119.914 -0.392 0.000 2.287 255 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 255 V C 1.915 177.752 176.094 -0.427 0.000 1.053 255 V CA 2.328 64.363 62.300 -0.441 0.000 1.027 255 V CB -0.782 30.744 31.823 -0.496 0.000 0.646 255 V HN 0.361 nan 8.190 nan 0.000 0.447 256 N N 0.095 118.689 118.700 -0.176 0.000 2.104 256 N HA -0.173 4.566 4.740 -0.000 0.000 0.190 256 N C 1.906 177.431 175.510 0.025 0.000 1.024 256 N CA 1.238 54.304 53.050 0.028 0.000 0.853 256 N CB -0.311 38.215 38.487 0.064 0.000 1.008 256 N HN 0.498 nan 8.380 nan 0.000 0.424 257 A N 1.070 123.869 122.820 -0.035 0.000 1.933 257 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 257 A C 2.305 179.881 177.584 -0.013 0.000 1.175 257 A CA 1.587 53.620 52.037 -0.006 0.000 0.628 257 A CB -0.740 18.246 19.000 -0.023 0.000 0.814 257 A HN 0.358 nan 8.150 nan 0.000 0.444 258 A N -0.885 121.884 122.820 -0.085 0.000 1.902 258 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 258 A C 1.884 179.467 177.584 -0.001 0.000 1.181 258 A CA 1.594 53.576 52.037 -0.093 0.000 0.623 258 A CB -0.706 18.217 19.000 -0.129 0.000 0.818 258 A HN 0.438 nan 8.150 nan 0.000 0.443 259 F N 0.077 120.071 119.950 0.073 0.000 2.146 259 F HA -0.066 4.460 4.527 -0.000 0.000 0.298 259 F C 2.537 178.365 175.800 0.046 0.000 1.096 259 F CA 1.122 59.159 58.000 0.062 0.000 1.275 259 F CB -0.661 38.360 39.000 0.035 0.000 1.008 259 F HN 0.146 nan 8.300 nan 0.000 0.480 260 R N 0.314 120.945 120.500 0.219 0.000 2.081 260 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 260 R C 2.048 178.408 176.300 0.101 0.000 1.131 260 R CA 1.573 57.754 56.100 0.135 0.000 0.960 260 R CB -0.664 29.695 30.300 0.097 0.000 0.856 260 R HN 0.380 nan 8.270 nan 0.000 0.436 261 E N 0.295 120.544 120.200 0.081 0.000 2.070 261 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 261 E C 2.112 178.753 176.600 0.068 0.000 1.004 261 E CA 1.684 58.117 56.400 0.056 0.000 0.805 261 E CB 0.026 29.743 29.700 0.028 0.000 0.744 261 E HN 0.202 nan 8.360 nan 0.000 0.451 262 S N 0.294 116.054 115.700 0.099 0.000 2.368 262 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 262 S C 2.092 176.750 174.600 0.096 0.000 1.029 262 S CA 0.812 59.073 58.200 0.103 0.000 0.988 262 S CB -0.158 63.133 63.200 0.150 0.000 0.838 262 S HN 0.391 nan 8.310 nan 0.000 0.462 263 A N 1.947 124.834 122.820 0.112 0.000 1.986 263 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 263 A C 1.632 179.257 177.584 0.069 0.000 1.171 263 A CA 1.764 53.855 52.037 0.089 0.000 0.640 263 A CB -0.488 18.569 19.000 0.094 0.000 0.811 263 A HN 0.400 nan 8.150 nan 0.000 0.451 264 D N -1.208 119.230 120.400 0.064 0.000 2.333 264 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 264 D C 0.935 177.260 176.300 0.042 0.000 0.984 264 D CA 0.773 54.803 54.000 0.049 0.000 0.873 264 D CB -0.015 40.812 40.800 0.045 0.000 0.935 264 D HN 0.614 nan 8.370 nan 0.000 0.521 265 N N 0.220 118.947 118.700 0.045 0.000 2.262 265 N HA -0.053 4.687 4.740 -0.000 0.000 0.145 265 N C 1.444 176.977 175.510 0.037 0.000 1.399 265 N CA -0.311 52.761 53.050 0.036 0.000 1.086 265 N CB 0.059 38.565 38.487 0.031 0.000 1.203 265 N HN -0.119 nan 8.380 nan 0.000 0.365 266 E N 1.449 121.672 120.200 0.038 0.000 2.267 266 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 266 E C 0.851 177.478 176.600 0.044 0.000 0.998 266 E CA 1.287 57.709 56.400 0.038 0.000 0.830 266 E CB -0.200 29.523 29.700 0.037 0.000 0.751 266 E HN 0.451 nan 8.360 nan 0.000 0.491 267 L N 0.679 121.935 121.223 0.054 0.000 2.910 267 L HA 0.246 4.586 4.340 -0.000 0.000 0.252 267 L C 0.877 177.779 176.870 0.054 0.000 1.195 267 L CA -0.446 54.429 54.840 0.058 0.000 1.003 267 L CB 0.234 42.340 42.059 0.078 0.000 1.328 267 L HN -0.083 nan 8.230 nan 0.000 0.540 268 K N 1.012 121.441 120.400 0.048 0.000 2.447 268 K HA 0.193 4.513 4.320 -0.000 0.000 0.281 268 K C 1.177 177.802 176.600 0.041 0.000 1.031 268 K CA 1.111 57.425 56.287 0.045 0.000 1.019 268 K CB 0.371 32.894 32.500 0.038 0.000 0.918 268 K HN 0.266 nan 8.250 nan 0.000 0.476 269 G N 3.803 112.631 108.800 0.046 0.000 2.213 269 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 269 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 269 G C 0.529 175.457 174.900 0.047 0.000 0.991 269 G CA 0.182 45.309 45.100 0.045 0.000 0.629 269 G HN 0.548 nan 8.290 nan 0.000 0.517 270 I N -0.748 119.851 120.570 0.048 0.000 3.443 270 I HA 0.459 4.629 4.170 -0.000 0.000 0.277 270 I C 0.918 177.071 176.117 0.060 0.000 1.169 270 I CA 0.407 61.736 61.300 0.049 0.000 1.419 270 I CB -0.539 37.487 38.000 0.042 0.000 1.331 270 I HN 0.251 nan 8.210 nan 0.000 0.458 271 L N -0.030 121.228 121.223 0.059 0.000 2.334 271 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 271 L C -0.298 176.602 176.870 0.050 0.000 1.013 271 L CA 0.021 54.890 54.840 0.049 0.000 0.816 271 L CB 1.854 43.946 42.059 0.054 0.000 1.278 271 L HN 0.026 nan 8.230 nan 0.000 0.431 272 S N 2.530 118.250 115.700 0.033 0.000 2.588 272 S HA 0.859 5.329 4.470 -0.000 0.000 0.275 272 S C -1.744 172.877 174.600 0.034 0.000 1.130 272 S CA -0.529 57.705 58.200 0.056 0.000 0.855 272 S CB 1.682 64.937 63.200 0.091 0.000 1.116 272 S HN 0.462 nan 8.310 nan 0.000 0.472 273 V N 2.342 122.295 119.914 0.066 0.000 2.444 273 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 273 V C -0.268 175.887 176.094 0.102 0.000 1.022 273 V CA -0.800 61.542 62.300 0.070 0.000 0.850 273 V CB 0.995 32.877 31.823 0.097 0.000 0.992 273 V HN 0.967 nan 8.190 nan 0.000 0.426 274 C N 4.305 123.685 119.300 0.133 0.000 2.322 274 C HA 0.508 4.968 4.460 -0.000 0.000 0.324 274 C C 0.993 176.065 174.990 0.137 0.000 1.284 274 C CA -0.407 58.707 59.018 0.160 0.000 1.606 274 C CB 0.466 28.377 27.740 0.285 0.000 2.251 274 C HN 0.941 nan 8.230 nan 0.000 0.502 275 D N 2.295 122.754 120.400 0.098 0.000 2.349 275 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 275 D C 0.403 176.746 176.300 0.071 0.000 1.063 275 D CA 0.361 54.410 54.000 0.082 0.000 0.847 275 D CB 0.406 41.243 40.800 0.063 0.000 0.933 275 D HN 0.681 nan 8.370 nan 0.000 0.513 276 E N 1.925 122.165 120.200 0.067 0.000 2.343 276 E HA 0.166 4.516 4.350 -0.000 0.000 0.269 276 E C -2.059 174.577 176.600 0.060 0.000 1.047 276 E CA -1.709 54.713 56.400 0.036 0.000 0.874 276 E CB 1.086 30.777 29.700 -0.014 0.000 1.033 276 E HN 0.019 nan 8.360 nan 0.000 0.409 277 P HA 0.198 nan 4.420 nan 0.000 0.231 277 P C -0.284 177.034 177.300 0.031 0.000 1.811 277 P CA 0.099 63.235 63.100 0.060 0.000 1.051 277 P CB -0.012 31.713 31.700 0.043 0.000 1.951 278 L N 1.846 123.089 121.223 0.034 0.000 2.472 278 L HA 0.624 4.964 4.340 -0.000 0.000 0.256 278 L C 1.051 177.894 176.870 -0.045 0.000 1.111 278 L CA -1.176 53.615 54.840 -0.083 0.000 0.800 278 L CB 1.126 43.008 42.059 -0.296 0.000 1.286 278 L HN 0.051 nan 8.230 nan 0.000 0.479 279 V N -3.425 116.372 119.914 -0.194 0.000 3.155 279 V HA 0.391 4.511 4.120 -0.000 0.000 0.313 279 V C 0.854 176.684 176.094 -0.439 0.000 1.162 279 V CA -0.048 62.131 62.300 -0.201 0.000 1.048 279 V CB 1.344 33.119 31.823 -0.079 0.000 1.092 279 V HN 0.898 nan 8.190 nan 0.000 0.447 280 S N 0.983 116.430 115.700 -0.422 0.000 2.368 280 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 280 S C 1.739 176.240 174.600 -0.164 0.000 1.044 280 S CA 2.161 60.170 58.200 -0.318 0.000 1.062 280 S CB -1.034 62.184 63.200 0.030 0.000 0.931 280 S HN 1.025 nan 8.310 nan 0.000 0.440 281 I N 3.200 123.677 120.570 -0.154 0.000 2.315 281 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 281 I C 1.328 177.311 176.117 -0.223 0.000 1.125 281 I CA 1.537 62.748 61.300 -0.148 0.000 1.392 281 I CB -0.490 37.435 38.000 -0.124 0.000 1.065 281 I HN 0.227 nan 8.210 nan 0.000 0.424 282 D N -0.382 119.802 120.400 -0.359 0.000 2.350 282 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 282 D C 1.511 177.378 176.300 -0.722 0.000 0.968 282 D CA 1.118 54.787 54.000 -0.550 0.000 0.894 282 D CB -0.112 40.257 40.800 -0.717 0.000 0.909 282 D HN 0.397 nan 8.370 nan 0.000 0.520 283 F N 0.573 120.350 119.950 -0.290 0.000 2.695 283 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 283 F C 1.151 176.882 175.800 -0.114 0.000 1.091 283 F CA -0.389 57.492 58.000 -0.200 0.000 1.300 283 F CB 0.175 39.040 39.000 -0.225 0.000 1.071 283 F HN -0.429 nan 8.300 nan 0.000 0.578 284 R N -0.675 119.799 120.500 -0.043 0.000 2.623 284 R HA 0.043 4.383 4.340 -0.000 0.000 0.271 284 R C 0.808 177.036 176.300 -0.121 0.000 1.043 284 R CA 0.376 56.439 56.100 -0.062 0.000 1.083 284 R CB 0.267 30.499 30.300 -0.114 0.000 0.974 284 R HN 0.297 nan 8.270 nan 0.000 0.436 285 C N 1.438 120.638 119.300 -0.166 0.000 4.358 285 C HA -0.141 4.319 4.460 -0.000 0.000 0.287 285 C C 0.790 175.719 174.990 -0.101 0.000 1.414 285 C CA 1.133 59.866 59.018 -0.476 0.000 1.949 285 C CB -2.738 24.614 27.740 -0.648 0.000 1.274 285 C HN 0.957 nan 8.230 nan 0.000 0.793 286 T N -2.152 112.494 114.554 0.154 0.000 2.856 286 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 286 T C 0.731 175.649 174.700 0.364 0.000 0.980 286 T CA -0.185 62.046 62.100 0.218 0.000 1.091 286 T CB 1.261 70.268 68.868 0.232 0.000 0.936 286 T HN 0.276 nan 8.240 nan 0.000 0.503 287 D N 0.989 121.567 120.400 0.297 0.000 2.277 287 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 287 D C 1.415 177.808 176.300 0.154 0.000 0.962 287 D CA 0.524 54.673 54.000 0.247 0.000 0.865 287 D CB -0.242 40.669 40.800 0.186 0.000 0.939 287 D HN 0.649 nan 8.370 nan 0.000 0.510 288 V N -0.857 119.150 119.914 0.156 0.000 3.051 288 V HA 0.139 4.259 4.120 -0.000 0.000 0.306 288 V C 1.340 177.518 176.094 0.140 0.000 1.083 288 V CA -0.292 62.082 62.300 0.124 0.000 1.104 288 V CB 1.369 33.264 31.823 0.120 0.000 1.027 288 V HN -0.162 nan 8.190 nan 0.000 0.483 289 S N 1.144 116.908 115.700 0.107 0.000 2.446 289 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 289 S C 0.873 175.547 174.600 0.122 0.000 1.016 289 S CA 1.005 59.274 58.200 0.115 0.000 0.943 289 S CB -0.024 63.217 63.200 0.068 0.000 0.786 289 S HN 1.072 nan 8.310 nan 0.000 0.508 290 S N 0.498 116.256 115.700 0.097 0.000 2.543 290 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 290 S C -1.411 173.199 174.600 0.018 0.000 1.148 290 S CA -0.551 57.686 58.200 0.062 0.000 0.914 290 S CB 1.689 64.923 63.200 0.056 0.000 1.096 290 S HN 0.056 nan 8.310 nan 0.000 0.471 291 T N 5.411 119.960 114.554 -0.010 0.000 2.864 291 T HA 0.425 4.774 4.350 -0.000 0.000 0.299 291 T C -0.310 174.317 174.700 -0.122 0.000 1.011 291 T CA -0.524 61.569 62.100 -0.011 0.000 0.975 291 T CB 0.417 69.354 68.868 0.116 0.000 0.962 291 T HN 0.546 nan 8.240 nan 0.000 0.448 292 I N 3.075 123.519 120.570 -0.209 0.000 2.556 292 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 292 I C 0.825 176.903 176.117 -0.065 0.000 1.114 292 I CA -0.269 60.850 61.300 -0.302 0.000 1.418 292 I CB 0.421 38.180 38.000 -0.402 0.000 1.394 292 I HN 0.643 nan 8.210 nan 0.000 0.552 293 D N 5.127 125.491 120.400 -0.060 0.000 2.494 293 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 293 D C 1.392 177.723 176.300 0.052 0.000 1.153 293 D CA -0.015 54.049 54.000 0.106 0.000 0.954 293 D CB 0.852 41.745 40.800 0.155 0.000 1.034 293 D HN 0.634 nan 8.370 nan 0.000 0.518 294 S N 1.822 117.567 115.700 0.075 0.000 2.392 294 S HA -0.276 4.194 4.470 -0.000 0.000 0.232 294 S C 1.845 176.485 174.600 0.067 0.000 1.041 294 S CA 1.682 59.928 58.200 0.077 0.000 1.026 294 S CB -0.386 62.867 63.200 0.090 0.000 0.845 294 S HN 0.405 nan 8.310 nan 0.000 0.465 295 S N 1.292 117.036 115.700 0.075 0.000 2.515 295 S HA 0.227 4.697 4.470 -0.000 0.000 0.231 295 S C 1.576 176.206 174.600 0.051 0.000 0.987 295 S CA 0.471 58.710 58.200 0.064 0.000 0.936 295 S CB -0.629 62.614 63.200 0.071 0.000 0.766 295 S HN 0.580 nan 8.310 nan 0.000 0.528 296 L N 1.123 122.370 121.223 0.040 0.000 2.554 296 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 296 L C 0.447 177.317 176.870 -0.000 0.000 1.104 296 L CA 0.005 54.853 54.840 0.014 0.000 0.866 296 L CB -0.598 41.454 42.059 -0.012 0.000 1.047 296 L HN 0.185 nan 8.230 nan 0.000 0.468 297 T N 2.511 117.071 114.554 0.010 0.000 2.902 297 T HA 0.238 4.588 4.350 -0.000 0.000 0.301 297 T C 0.041 174.747 174.700 0.010 0.000 1.012 297 T CA 0.714 62.822 62.100 0.013 0.000 1.151 297 T CB 0.456 69.347 68.868 0.038 0.000 0.946 297 T HN 0.063 nan 8.240 nan 0.000 0.542 298 M N 2.456 122.056 119.600 0.000 0.000 2.550 298 M HA 0.575 5.055 4.480 -0.000 0.000 0.292 298 M C -1.290 175.003 176.300 -0.012 0.000 1.221 298 M CA -1.073 54.228 55.300 0.002 0.000 0.873 298 M CB 2.740 35.342 32.600 0.003 0.000 1.727 298 M HN 0.210 nan 8.290 nan 0.000 0.459 299 V N 2.992 122.904 119.914 -0.003 0.000 2.577 299 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 299 V C -0.786 175.310 176.094 0.003 0.000 1.042 299 V CA -0.635 61.657 62.300 -0.014 0.000 0.872 299 V CB 2.086 33.902 31.823 -0.011 0.000 0.998 299 V HN 0.765 nan 8.190 nan 0.000 0.423 300 M N 2.610 122.208 119.600 -0.003 0.000 2.364 300 M HA 0.510 4.990 4.480 -0.000 0.000 0.334 300 M C 1.060 177.362 176.300 0.003 0.000 1.107 300 M CA -0.108 55.193 55.300 0.002 0.000 0.988 300 M CB 0.945 33.546 32.600 0.001 0.000 1.673 300 M HN 0.980 nan 8.290 nan 0.000 0.441 301 G N 2.377 111.181 108.800 0.007 0.000 2.321 301 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 301 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 301 G C 0.371 175.278 174.900 0.011 0.000 1.018 301 G CA 0.721 45.826 45.100 0.008 0.000 0.855 301 G HN 0.923 nan 8.290 nan 0.000 0.507 302 D N -1.336 119.074 120.400 0.017 0.000 2.614 302 D HA -0.254 4.386 4.640 -0.000 0.000 0.182 302 D C 0.882 177.187 176.300 0.009 0.000 1.067 302 D CA 2.130 56.146 54.000 0.027 0.000 1.053 302 D CB -1.143 39.679 40.800 0.036 0.000 1.117 302 D HN 0.851 nan 8.370 nan 0.000 0.438 303 D N -0.344 120.054 120.400 -0.003 0.000 2.539 303 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 303 D C 0.447 176.732 176.300 -0.026 0.000 1.256 303 D CA -0.235 53.755 54.000 -0.016 0.000 0.810 303 D CB -0.252 40.551 40.800 0.006 0.000 1.090 303 D HN 0.219 nan 8.370 nan 0.000 0.519 304 M N 2.050 121.635 119.600 -0.025 0.000 2.055 304 M HA 0.385 4.865 4.480 -0.000 0.000 0.346 304 M C -1.575 174.704 176.300 -0.035 0.000 1.074 304 M CA -0.630 54.657 55.300 -0.021 0.000 1.009 304 M CB 1.310 33.905 32.600 -0.009 0.000 1.423 304 M HN -0.270 nan 8.290 nan 0.000 0.410 305 V N 5.103 124.988 119.914 -0.047 0.000 2.439 305 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 305 V C -0.202 175.889 176.094 -0.005 0.000 1.039 305 V CA -0.620 61.646 62.300 -0.056 0.000 0.913 305 V CB 1.555 33.308 31.823 -0.116 0.000 0.983 305 V HN 0.715 nan 8.190 nan 0.000 0.460 306 K N 3.947 124.347 120.400 -0.001 0.000 2.358 306 K HA 0.709 5.029 4.320 -0.000 0.000 0.260 306 K C -1.615 174.995 176.600 0.017 0.000 0.956 306 K CA -0.412 55.883 56.287 0.012 0.000 0.834 306 K CB 1.793 34.291 32.500 -0.003 0.000 1.102 306 K HN 0.519 nan 8.250 nan 0.000 0.431 307 V N 5.522 125.457 119.914 0.034 0.000 2.604 307 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 307 V C -0.475 175.529 176.094 -0.150 0.000 1.043 307 V CA -0.987 61.293 62.300 -0.034 0.000 0.888 307 V CB 1.825 33.662 31.823 0.022 0.000 0.995 307 V HN 0.667 nan 8.190 nan 0.000 0.429 308 I N 3.715 124.129 120.570 -0.260 0.000 2.382 308 I HA 0.741 4.911 4.170 -0.000 0.000 0.286 308 I C 0.136 175.939 176.117 -0.522 0.000 1.002 308 I CA -0.390 60.697 61.300 -0.356 0.000 1.135 308 I CB 1.427 39.233 38.000 -0.323 0.000 1.288 308 I HN 0.725 nan 8.210 nan 0.000 0.448 309 A N 6.513 128.993 122.820 -0.566 0.000 2.356 309 A HA 0.731 5.051 4.320 -0.000 0.000 0.310 309 A C -1.533 175.808 177.584 -0.405 0.000 1.075 309 A CA -0.502 51.210 52.037 -0.542 0.000 0.746 309 A CB 0.814 19.418 19.000 -0.660 0.000 1.221 309 A HN 0.638 nan 8.150 nan 0.000 0.443 310 W N 0.988 122.103 121.300 -0.308 0.000 2.375 310 W HA 0.612 5.272 4.660 -0.000 0.000 0.336 310 W C -0.336 176.172 176.519 -0.018 0.000 1.160 310 W CA 0.404 57.548 57.345 -0.335 0.000 1.266 310 W CB 0.980 29.779 29.460 -1.102 0.000 1.195 310 W HN 0.695 nan 8.180 nan 0.000 0.599 311 Y N -0.653 119.692 120.300 0.075 0.000 2.424 311 Y HA 0.227 4.777 4.550 -0.000 0.000 0.323 311 Y C -1.168 174.792 175.900 0.100 0.000 1.174 311 Y CA -2.198 55.953 58.100 0.084 0.000 1.060 311 Y CB 0.533 39.032 38.460 0.064 0.000 1.314 311 Y HN 0.364 nan 8.280 nan 0.000 0.439 312 D N 4.345 124.862 120.400 0.195 0.000 2.402 312 D HA 0.029 4.669 4.640 -0.000 0.000 0.235 312 D C 0.709 177.097 176.300 0.146 0.000 1.226 312 D CA 0.172 54.244 54.000 0.121 0.000 0.918 312 D CB 0.489 41.427 40.800 0.231 0.000 1.043 312 D HN 0.848 nan 8.370 nan 0.000 0.506 313 N N 3.503 122.182 118.700 -0.035 0.000 2.192 313 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 313 N C 0.851 176.460 175.510 0.166 0.000 1.013 313 N CA 1.157 54.261 53.050 0.090 0.000 0.863 313 N CB 0.061 38.504 38.487 -0.073 0.000 0.990 313 N HN 0.559 nan 8.380 nan 0.000 0.430 314 E N -0.075 120.213 120.200 0.147 0.000 2.035 314 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 314 E C 1.796 178.546 176.600 0.249 0.000 0.966 314 E CA 0.186 56.695 56.400 0.181 0.000 0.823 314 E CB -0.322 29.466 29.700 0.147 0.000 0.791 314 E HN 0.355 nan 8.360 nan 0.000 0.459 315 W N 1.835 123.182 121.300 0.079 0.000 2.355 315 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 315 W C 2.064 178.646 176.519 0.105 0.000 1.206 315 W CA 1.949 59.336 57.345 0.070 0.000 1.284 315 W CB -0.420 29.058 29.460 0.031 0.000 1.145 315 W HN 0.129 nan 8.180 nan 0.000 0.502 316 G N -0.369 108.593 108.800 0.270 0.000 2.446 316 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.217 316 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.217 316 G C 1.336 176.299 174.900 0.104 0.000 1.168 316 G CA 1.279 46.488 45.100 0.181 0.000 0.771 316 G HN 0.423 nan 8.290 nan 0.000 0.551 317 Y N 2.020 122.359 120.300 0.066 0.000 2.181 317 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 317 Y C 3.105 178.996 175.900 -0.016 0.000 1.146 317 Y CA 1.806 59.934 58.100 0.047 0.000 1.164 317 Y CB -0.187 38.327 38.460 0.090 0.000 0.982 317 Y HN 0.228 nan 8.280 nan 0.000 0.515 318 S N 0.177 115.891 115.700 0.023 0.000 2.383 318 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 318 S C 1.808 176.265 174.600 -0.239 0.000 1.030 318 S CA 1.375 59.519 58.200 -0.093 0.000 1.002 318 S CB -0.289 62.827 63.200 -0.142 0.000 0.829 318 S HN 0.547 nan 8.310 nan 0.000 0.467 319 Q N 0.559 120.145 119.800 -0.356 0.000 2.170 319 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 319 Q C 2.127 178.004 176.000 -0.204 0.000 0.976 319 Q CA 0.809 56.422 55.803 -0.318 0.000 0.858 319 Q CB -0.208 28.354 28.738 -0.293 0.000 0.907 319 Q HN 0.355 nan 8.270 nan 0.000 0.433 320 R N 0.029 120.393 120.500 -0.226 0.000 2.148 320 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 320 R C 2.284 178.425 176.300 -0.266 0.000 1.088 320 R CA 0.483 56.441 56.100 -0.236 0.000 0.985 320 R CB -0.791 29.338 30.300 -0.286 0.000 0.880 320 R HN 0.132 nan 8.270 nan 0.000 0.451 321 V N 0.460 120.194 119.914 -0.301 0.000 2.307 321 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 321 V C 2.524 178.616 176.094 -0.003 0.000 1.045 321 V CA 1.377 63.564 62.300 -0.189 0.000 1.024 321 V CB -0.466 31.291 31.823 -0.111 0.000 0.651 321 V HN -0.014 nan 8.190 nan 0.000 0.449 322 V N 0.319 120.279 119.914 0.078 0.000 2.343 322 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 322 V C 2.309 178.389 176.094 -0.022 0.000 1.051 322 V CA 2.187 64.537 62.300 0.083 0.000 1.036 322 V CB -0.727 31.030 31.823 -0.110 0.000 0.654 322 V HN 0.562 nan 8.190 nan 0.000 0.451 323 D N -0.139 120.215 120.400 -0.075 0.000 2.097 323 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 323 D C 1.977 178.216 176.300 -0.101 0.000 0.989 323 D CA 1.185 55.136 54.000 -0.082 0.000 0.827 323 D CB -0.283 40.466 40.800 -0.085 0.000 0.966 323 D HN 0.348 nan 8.370 nan 0.000 0.456 324 L N 0.910 122.057 121.223 -0.127 0.000 2.093 324 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 324 L C 2.102 178.851 176.870 -0.201 0.000 1.085 324 L CA 1.539 56.268 54.840 -0.185 0.000 0.755 324 L CB -0.776 41.176 42.059 -0.178 0.000 0.904 324 L HN -0.043 nan 8.230 nan 0.000 0.435 325 A N -0.925 121.825 122.820 -0.117 0.000 1.933 325 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 325 A C 1.950 179.495 177.584 -0.066 0.000 1.175 325 A CA 1.814 53.803 52.037 -0.080 0.000 0.628 325 A CB -0.812 18.197 19.000 0.015 0.000 0.814 325 A HN 0.496 nan 8.150 nan 0.000 0.444 326 D N -0.018 120.347 120.400 -0.058 0.000 2.117 326 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 326 D C 1.755 178.027 176.300 -0.047 0.000 0.987 326 D CA 1.142 55.115 54.000 -0.046 0.000 0.829 326 D CB -0.251 40.522 40.800 -0.046 0.000 0.961 326 D HN 0.511 nan 8.370 nan 0.000 0.460 327 I N 0.072 120.584 120.570 -0.096 0.000 2.226 327 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 327 I C 2.173 178.248 176.117 -0.071 0.000 1.100 327 I CA 0.625 61.863 61.300 -0.103 0.000 1.374 327 I CB -0.191 37.681 38.000 -0.213 0.000 1.057 327 I HN -0.055 nan 8.210 nan 0.000 0.413 328 V N 1.086 120.895 119.914 -0.175 0.000 2.407 328 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 328 V C 2.632 178.908 176.094 0.303 0.000 1.055 328 V CA 1.980 64.285 62.300 0.008 0.000 1.049 328 V CB -0.956 30.842 31.823 -0.041 0.000 0.662 328 V HN 0.510 nan 8.190 nan 0.000 0.455 329 A N 0.033 122.940 122.820 0.144 0.000 2.016 329 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 329 A C 1.987 179.666 177.584 0.159 0.000 1.162 329 A CA 1.372 53.478 52.037 0.114 0.000 0.662 329 A CB -0.398 18.589 19.000 -0.021 0.000 0.812 329 A HN 0.595 nan 8.150 nan 0.000 0.450 330 N N -0.244 118.538 118.700 0.136 0.000 2.424 330 N HA -0.007 4.733 4.740 -0.000 0.000 0.178 330 N C 0.119 175.730 175.510 0.168 0.000 1.060 330 N CA 0.607 53.728 53.050 0.119 0.000 0.901 330 N CB 0.193 38.720 38.487 0.066 0.000 0.979 330 N HN 0.223 nan 8.380 nan 0.000 0.451 331 K N 0.104 120.657 120.400 0.254 0.000 2.861 331 K HA 0.121 4.441 4.320 -0.000 0.000 0.210 331 K C -0.430 176.370 176.600 0.334 0.000 1.112 331 K CA -0.341 56.096 56.287 0.251 0.000 1.076 331 K CB 0.243 32.916 32.500 0.289 0.000 0.853 331 K HN 0.185 nan 8.250 nan 0.000 0.463 332 W N 2.481 123.874 121.300 0.154 0.000 2.365 332 W HA 0.199 4.859 4.660 -0.000 0.000 0.316 332 W C 0.519 176.931 176.519 -0.178 0.000 1.164 332 W CA -0.027 57.424 57.345 0.175 0.000 1.204 332 W CB 0.604 30.171 29.460 0.178 0.000 1.213 332 W HN 0.447 nan 8.180 nan 0.000 0.539 333 Q N 0.000 119.130 119.800 -1.116 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.355 55.803 -0.747 0.000 1.022 333 Q CB 0.000 28.581 28.738 -0.262 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481