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 1nno_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAAEQYQGAA SAVDPAHVVR TNGAPDMSES EFNEAKQIYF QRCAGCHGVL DATA SEQUENCE RKGATGKPLT PDITQQRGQQ YLEALITYGT PLGMPNWGSS GELSKEQITL DATA SEQUENCE MAKYIQHTPP QPPEWGMPEM RESWKVLVKP EDRPKKQLND LDLPNLFSVT DATA SEQUENCE LRDAGQIALV DGDSKKIVKV IDTGYAVHIS RMSASGRYLL VIGRDARIDM DATA SEQUENCE IDLWAKEPTK VAEIKIGIEA RSVESSKFKG YEDRYTIAGA YWPPQFAIMD DATA SEQUENCE GETLEPKQIV STRGMTVDTQ TYHPEPRVAA IIASHEHPEF IVNVKETGKV DATA SEQUENCE LLVNYKDIDN LTVTSIGAAP FLHDGGWDSS HRYFMTAANN SNKVAVIDSK DATA SEQUENCE DRRLSALVDV GKTPHPGRGA NFVHPKYGPV WSTSHLGDGS ISLIGTDPKN DATA SEQUENCE HPQYAWKKVA ELQGQGGGSL FIKTHPKSSH LYVDTTFNPD ARISQSVAVF DATA SEQUENCE DLKNLDAKYQ VLPIAEWADL GEGAKRVVQP EYNKRGDEVW FSVWNGKNDS DATA SEQUENCE SALVVVDDKT LKLKAVVKDP RLITPTGKFN VYNTQHDVY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.020 0.000 0.988 5 K CA 0.000 56.295 56.287 0.014 0.000 0.838 5 K CB 0.000 32.505 32.500 0.008 0.000 1.064 6 A N 1.535 124.362 122.820 0.011 0.000 1.878 6 A HA 0.226 4.436 4.320 -0.185 0.000 0.213 6 A C 2.246 179.857 177.584 0.044 0.000 1.192 6 A CA 1.521 53.564 52.037 0.011 0.000 0.619 6 A CB -0.434 18.550 19.000 -0.026 0.000 0.837 6 A HN 0.243 nan 8.150 nan 0.000 0.446 7 A N -0.142 122.697 122.820 0.032 0.000 2.019 7 A HA -0.160 4.049 4.320 -0.185 0.000 0.219 7 A C 1.866 179.548 177.584 0.164 0.000 1.164 7 A CA 1.673 53.771 52.037 0.101 0.000 0.644 7 A CB -0.449 18.584 19.000 0.055 0.000 0.805 7 A HN 0.648 nan 8.150 nan 0.000 0.449 8 E N -0.780 119.475 120.200 0.091 0.000 2.047 8 E HA -0.163 4.076 4.350 -0.185 0.000 0.191 8 E C 2.134 178.776 176.600 0.069 0.000 0.987 8 E CA 1.126 57.566 56.400 0.067 0.000 0.799 8 E CB -0.080 29.643 29.700 0.038 0.000 0.752 8 E HN 0.524 nan 8.360 nan 0.000 0.449 9 Q N -0.440 119.407 119.800 0.079 0.000 2.245 9 Q HA -0.122 4.107 4.340 -0.185 0.000 0.201 9 Q C 1.852 177.913 176.000 0.101 0.000 0.955 9 Q CA 0.736 56.580 55.803 0.068 0.000 0.870 9 Q CB -0.290 28.481 28.738 0.055 0.000 0.945 9 Q HN 0.418 nan 8.270 nan 0.000 0.461 10 Y N 1.406 121.702 120.300 -0.006 0.000 2.224 10 Y HA -0.169 4.270 4.550 -0.185 0.000 0.289 10 Y C 1.423 177.319 175.900 -0.007 0.000 1.146 10 Y CA 1.621 59.717 58.100 -0.006 0.000 1.182 10 Y CB 0.156 38.613 38.460 -0.006 0.000 0.983 10 Y HN 0.051 nan 8.280 nan 0.000 0.524 11 Q N -0.359 119.383 119.800 -0.097 0.000 2.186 11 Q HA 0.266 4.496 4.340 -0.185 0.000 0.241 11 Q C 0.811 176.758 176.000 -0.090 0.000 0.849 11 Q CA 0.105 55.788 55.803 -0.200 0.000 1.053 11 Q CB 0.381 29.030 28.738 -0.148 0.000 1.146 11 Q HN 0.504 nan 8.270 nan 0.000 0.475 12 G N -0.385 108.384 108.800 -0.051 0.000 3.591 12 G HA2 0.471 4.320 3.960 -0.185 0.000 0.282 12 G HA3 0.471 4.320 3.960 -0.185 0.000 0.282 12 G C -0.040 174.839 174.900 -0.035 0.000 1.238 12 G CA 0.115 45.198 45.100 -0.029 0.000 0.993 12 G HN 0.310 nan 8.290 nan 0.000 0.542 13 A N -0.161 122.626 122.820 -0.056 0.000 2.311 13 A HA 0.894 5.103 4.320 -0.185 0.000 0.334 13 A C 0.484 178.039 177.584 -0.048 0.000 1.139 13 A CA -0.116 51.892 52.037 -0.048 0.000 0.830 13 A CB 1.119 20.084 19.000 -0.058 0.000 1.234 13 A HN 0.854 nan 8.150 nan 0.000 0.483 14 A N 0.506 123.304 122.820 -0.038 0.000 2.386 14 A HA 0.527 4.736 4.320 -0.185 0.000 0.248 14 A C 0.766 178.327 177.584 -0.039 0.000 1.082 14 A CA 0.410 52.426 52.037 -0.035 0.000 0.789 14 A CB -0.020 18.962 19.000 -0.029 0.000 1.025 14 A HN 1.420 nan 8.150 nan 0.000 0.490 15 S N 0.544 116.223 115.700 -0.036 0.000 2.548 15 S HA 0.383 4.742 4.470 -0.185 0.000 0.277 15 S C 1.269 175.852 174.600 -0.028 0.000 1.315 15 S CA -0.069 58.111 58.200 -0.035 0.000 1.050 15 S CB 0.735 63.917 63.200 -0.031 0.000 0.918 15 S HN 1.433 nan 8.310 nan 0.000 0.497 16 A N 4.788 127.592 122.820 -0.026 0.000 2.178 16 A HA 0.146 4.355 4.320 -0.185 0.000 0.218 16 A C 0.782 178.360 177.584 -0.011 0.000 1.157 16 A CA 0.380 52.406 52.037 -0.019 0.000 0.689 16 A CB -0.475 18.515 19.000 -0.017 0.000 0.787 16 A HN 0.685 nan 8.150 nan 0.000 0.465 17 V N 1.558 121.466 119.914 -0.011 0.000 2.572 17 V HA 0.072 4.081 4.120 -0.185 0.000 0.291 17 V C 0.048 176.135 176.094 -0.011 0.000 1.039 17 V CA -0.292 62.007 62.300 -0.001 0.000 1.055 17 V CB 1.078 32.898 31.823 -0.004 0.000 0.969 17 V HN 0.422 nan 8.190 nan 0.000 0.482 18 D N 7.058 127.455 120.400 -0.004 0.000 2.339 18 D HA 0.272 4.801 4.640 -0.185 0.000 0.241 18 D C -1.346 174.902 176.300 -0.086 0.000 1.183 18 D CA -2.137 51.820 54.000 -0.072 0.000 0.859 18 D CB 1.843 42.561 40.800 -0.137 0.000 1.067 18 D HN 0.215 nan 8.370 nan 0.000 0.484 19 P HA -0.146 nan 4.420 nan 0.000 0.217 19 P C 0.992 178.246 177.300 -0.076 0.000 1.148 19 P CA 1.020 64.085 63.100 -0.059 0.000 0.828 19 P CB 0.107 31.776 31.700 -0.051 0.000 0.783 20 A N -0.726 122.000 122.820 -0.156 0.000 2.070 20 A HA -0.199 4.010 4.320 -0.185 0.000 0.220 20 A C 1.715 179.248 177.584 -0.086 0.000 1.159 20 A CA 1.401 53.340 52.037 -0.164 0.000 0.656 20 A CB -1.307 17.535 19.000 -0.263 0.000 0.800 20 A HN 0.239 nan 8.150 nan 0.000 0.453 21 H N -1.396 117.666 119.070 -0.013 0.000 2.575 21 H HA 0.248 4.693 4.556 -0.184 0.000 0.267 21 H C -0.131 175.189 175.328 -0.013 0.000 0.966 21 H CA -0.114 55.926 56.048 -0.013 0.000 1.165 21 H CB -0.071 29.684 29.762 -0.013 0.000 1.433 21 H HN 0.179 nan 8.280 nan 0.000 0.544 22 V N 3.466 123.429 119.914 0.081 0.000 2.368 22 V HA 0.123 4.132 4.120 -0.185 0.000 0.266 22 V C 0.482 176.593 176.094 0.028 0.000 1.045 22 V CA -0.756 61.569 62.300 0.041 0.000 0.899 22 V CB 1.008 32.842 31.823 0.017 0.000 1.006 22 V HN 0.059 nan 8.190 nan 0.000 0.470 23 V N 3.266 123.195 119.914 0.026 0.000 2.407 23 V HA 0.576 4.585 4.120 -0.185 0.000 0.278 23 V C 0.276 176.373 176.094 0.004 0.000 1.037 23 V CA -0.948 61.361 62.300 0.015 0.000 0.900 23 V CB 1.107 32.939 31.823 0.015 0.000 0.983 23 V HN 0.876 nan 8.190 nan 0.000 0.459 24 R N 3.261 123.761 120.500 -0.001 0.000 2.594 24 R HA 0.414 4.643 4.340 -0.185 0.000 0.272 24 R C -0.213 176.080 176.300 -0.012 0.000 1.074 24 R CA -0.002 56.094 56.100 -0.006 0.000 1.105 24 R CB 0.765 31.059 30.300 -0.009 0.000 1.008 24 R HN 0.938 nan 8.270 nan 0.000 0.472 25 T N 3.410 117.956 114.554 -0.014 0.000 2.859 25 T HA 0.512 4.752 4.350 -0.185 0.000 0.281 25 T C -0.753 173.927 174.700 -0.034 0.000 1.005 25 T CA -0.866 61.220 62.100 -0.023 0.000 1.025 25 T CB 1.108 69.966 68.868 -0.017 0.000 0.977 25 T HN 0.717 nan 8.240 nan 0.000 0.458 26 N N -0.148 118.518 118.700 -0.056 0.000 5.493 26 N HA 0.338 4.967 4.740 -0.185 0.000 0.201 26 N C 0.076 175.535 175.510 -0.086 0.000 1.101 26 N CA 0.293 53.294 53.050 -0.081 0.000 0.709 26 N CB -0.215 38.242 38.487 -0.051 0.000 1.678 26 N HN 1.199 nan 8.380 nan 0.000 0.493 27 G N -1.281 107.455 108.800 -0.108 0.000 2.189 27 G HA2 0.414 4.263 3.960 -0.185 0.000 0.113 27 G HA3 0.414 4.263 3.960 -0.185 0.000 0.113 27 G C -0.184 174.641 174.900 -0.126 0.000 1.038 27 G CA 0.527 45.573 45.100 -0.089 0.000 0.704 27 G HN 1.004 nan 8.290 nan 0.000 0.490 28 A N 0.177 122.864 122.820 -0.222 0.000 2.269 28 A HA 0.939 5.148 4.320 -0.185 0.000 0.319 28 A C -2.039 175.450 177.584 -0.158 0.000 1.110 28 A CA -1.460 50.389 52.037 -0.314 0.000 0.847 28 A CB 0.559 19.039 19.000 -0.867 0.000 1.161 28 A HN 0.159 nan 8.150 nan 0.000 0.497 29 P HA 0.126 nan 4.420 nan 0.000 0.267 29 P C -0.914 176.492 177.300 0.177 0.000 1.209 29 P CA -0.046 63.096 63.100 0.070 0.000 0.763 29 P CB 0.203 31.957 31.700 0.091 0.000 0.816 30 D N 3.947 124.421 120.400 0.124 0.000 2.487 30 D HA 0.112 4.641 4.640 -0.185 0.000 0.243 30 D C 0.536 176.922 176.300 0.144 0.000 1.154 30 D CA 0.957 55.041 54.000 0.140 0.000 0.876 30 D CB 0.146 40.992 40.800 0.077 0.000 1.161 30 D HN 0.359 nan 8.370 nan 0.000 0.478 31 M N -0.313 119.376 119.600 0.149 0.000 2.277 31 M HA 0.329 4.699 4.480 -0.185 0.000 0.282 31 M C 0.024 176.369 176.300 0.076 0.000 1.074 31 M CA -0.990 54.377 55.300 0.112 0.000 0.954 31 M CB 1.923 34.609 32.600 0.142 0.000 1.672 31 M HN 0.176 nan 8.290 nan 0.000 0.471 32 S N 1.059 116.795 115.700 0.060 0.000 2.687 32 S HA 0.002 4.361 4.470 -0.185 0.000 0.248 32 S C 0.825 175.454 174.600 0.048 0.000 1.390 32 S CA 0.740 58.962 58.200 0.037 0.000 0.963 32 S CB 0.602 63.821 63.200 0.032 0.000 0.957 32 S HN 0.964 nan 8.310 nan 0.000 0.584 33 E N -0.023 120.191 120.200 0.023 0.000 2.106 33 E HA -0.105 4.134 4.350 -0.185 0.000 0.192 33 E C 2.015 178.665 176.600 0.083 0.000 0.984 33 E CA 1.191 57.608 56.400 0.029 0.000 0.806 33 E CB -0.289 29.413 29.700 0.004 0.000 0.750 33 E HN 0.641 nan 8.360 nan 0.000 0.458 34 S N -0.083 115.652 115.700 0.059 0.000 2.406 34 S HA -0.060 4.299 4.470 -0.185 0.000 0.224 34 S C 1.564 176.193 174.600 0.048 0.000 1.030 34 S CA 0.579 58.808 58.200 0.049 0.000 0.958 34 S CB -0.027 63.188 63.200 0.025 0.000 0.811 34 S HN 0.284 nan 8.310 nan 0.000 0.489 35 E N -0.106 120.129 120.200 0.059 0.000 2.110 35 E HA -0.143 4.097 4.350 -0.185 0.000 0.193 35 E C 1.623 178.253 176.600 0.050 0.000 0.988 35 E CA 1.061 57.488 56.400 0.044 0.000 0.804 35 E CB -0.154 29.581 29.700 0.058 0.000 0.745 35 E HN 0.517 nan 8.360 nan 0.000 0.458 36 F N 1.956 121.877 119.950 -0.047 0.000 2.128 36 F HA -0.106 4.310 4.527 -0.185 0.000 0.295 36 F C 1.884 177.643 175.800 -0.070 0.000 1.100 36 F CA 1.127 59.103 58.000 -0.040 0.000 1.260 36 F CB 0.035 39.006 39.000 -0.048 0.000 1.009 36 F HN -0.094 nan 8.300 nan 0.000 0.476 37 N N 0.479 119.283 118.700 0.173 0.000 2.223 37 N HA -0.189 4.440 4.740 -0.185 0.000 0.185 37 N C 1.809 177.273 175.510 -0.076 0.000 1.016 37 N CA 1.285 54.376 53.050 0.068 0.000 0.863 37 N CB -0.450 38.091 38.487 0.089 0.000 0.983 37 N HN 0.524 nan 8.380 nan 0.000 0.429 38 E N 0.302 120.443 120.200 -0.097 0.000 2.107 38 E HA -0.002 4.237 4.350 -0.185 0.000 0.191 38 E C 1.695 178.145 176.600 -0.250 0.000 0.982 38 E CA 0.699 57.021 56.400 -0.130 0.000 0.809 38 E CB 0.049 29.696 29.700 -0.089 0.000 0.756 38 E HN 0.299 nan 8.360 nan 0.000 0.459 39 A N 1.464 124.057 122.820 -0.379 0.000 1.930 39 A HA -0.172 4.037 4.320 -0.185 0.000 0.217 39 A C 2.084 179.045 177.584 -1.037 0.000 1.175 39 A CA 1.495 53.148 52.037 -0.641 0.000 0.627 39 A CB -0.355 18.241 19.000 -0.674 0.000 0.815 39 A HN 0.147 nan 8.150 nan 0.000 0.443 40 K N -0.179 119.633 120.400 -0.979 0.000 2.155 40 K HA -0.172 4.037 4.320 -0.185 0.000 0.203 40 K C 2.301 178.820 176.600 -0.134 0.000 1.052 40 K CA 1.337 57.219 56.287 -0.675 0.000 0.948 40 K CB -0.159 32.192 32.500 -0.249 0.000 0.728 40 K HN 0.684 nan 8.250 nan 0.000 0.448 41 Q N 0.813 120.533 119.800 -0.135 0.000 2.119 41 Q HA -0.163 4.066 4.340 -0.185 0.000 0.201 41 Q C 1.899 177.868 176.000 -0.051 0.000 0.972 41 Q CA 1.409 57.197 55.803 -0.025 0.000 0.847 41 Q CB -0.104 28.602 28.738 -0.053 0.000 0.903 41 Q HN 0.408 nan 8.270 nan 0.000 0.433 42 I N 0.104 120.573 120.570 -0.168 0.000 2.286 42 I HA -0.221 3.838 4.170 -0.185 0.000 0.245 42 I C 2.358 178.322 176.117 -0.255 0.000 1.104 42 I CA 1.028 62.199 61.300 -0.215 0.000 1.397 42 I CB -0.398 37.437 38.000 -0.275 0.000 1.072 42 I HN 0.196 nan 8.210 nan 0.000 0.417 43 Y N 1.247 121.290 120.300 -0.429 0.000 2.151 43 Y HA -0.324 4.115 4.550 -0.185 0.000 0.284 43 Y C 2.085 177.695 175.900 -0.482 0.000 1.166 43 Y CA 1.907 59.703 58.100 -0.507 0.000 1.163 43 Y CB -0.314 37.750 38.460 -0.660 0.000 0.974 43 Y HN 0.019 nan 8.280 nan 0.000 0.511 44 F N -0.466 119.462 119.950 -0.036 0.000 2.416 44 F HA -0.061 4.355 4.527 -0.185 0.000 0.296 44 F C 2.385 178.133 175.800 -0.087 0.000 1.099 44 F CA 1.046 59.021 58.000 -0.041 0.000 1.427 44 F CB -0.481 38.544 39.000 0.043 0.000 1.079 44 F HN 0.049 nan 8.300 nan 0.000 0.536 45 Q N -0.503 119.317 119.800 0.033 0.000 2.187 45 Q HA -0.085 4.144 4.340 -0.185 0.000 0.199 45 Q C 1.841 177.800 176.000 -0.068 0.000 0.957 45 Q CA 1.065 56.867 55.803 -0.002 0.000 0.857 45 Q CB 0.109 28.829 28.738 -0.029 0.000 0.929 45 Q HN 0.175 nan 8.270 nan 0.000 0.453 46 R N -1.991 118.380 120.500 -0.215 0.000 2.310 46 R HA 0.148 4.377 4.340 -0.185 0.000 0.199 46 R C 1.544 177.676 176.300 -0.279 0.000 0.891 46 R CA 0.527 56.454 56.100 -0.287 0.000 1.060 46 R CB 0.352 30.238 30.300 -0.689 0.000 1.188 46 R HN 0.168 nan 8.270 nan 0.000 0.607 47 C N -1.198 117.811 119.300 -0.485 0.000 2.563 47 C HA 0.443 4.792 4.460 -0.185 0.000 0.346 47 C C 2.457 177.130 174.990 -0.528 0.000 1.334 47 C CA 0.071 58.771 59.018 -0.531 0.000 1.938 47 C CB -0.084 27.068 27.740 -0.980 0.000 2.445 47 C HN 0.478 nan 8.230 nan 0.000 0.541 48 A N 1.813 124.187 122.820 -0.743 0.000 1.948 48 A HA -0.007 4.202 4.320 -0.185 0.000 0.220 48 A C 2.285 179.869 177.584 -0.001 0.000 1.177 48 A CA 2.341 54.194 52.037 -0.306 0.000 0.636 48 A CB -1.306 17.693 19.000 -0.001 0.000 0.815 48 A HN 0.574 nan 8.150 nan 0.000 0.449 49 G N -1.001 107.811 108.800 0.020 0.000 2.480 49 G HA2 -0.303 3.546 3.960 -0.185 0.000 0.216 49 G HA3 -0.303 3.546 3.960 -0.185 0.000 0.216 49 G C 1.614 176.537 174.900 0.039 0.000 1.200 49 G CA 1.425 46.577 45.100 0.086 0.000 0.782 49 G HN 0.543 nan 8.290 nan 0.000 0.554 50 C N -0.751 118.540 119.300 -0.016 0.000 2.505 50 C HA 0.173 4.522 4.460 -0.185 0.000 0.279 50 C C 2.427 177.307 174.990 -0.185 0.000 1.316 50 C CA 0.481 59.427 59.018 -0.121 0.000 1.720 50 C CB -0.885 26.741 27.740 -0.190 0.000 2.050 50 C HN 0.501 nan 8.230 nan 0.000 0.493 51 H N 0.193 119.265 119.070 0.005 0.000 2.544 51 H HA 0.252 4.697 4.556 -0.184 0.000 0.269 51 H C 1.391 176.790 175.328 0.119 0.000 0.970 51 H CA 1.257 57.344 56.048 0.065 0.000 1.219 51 H CB -0.025 29.787 29.762 0.084 0.000 1.421 51 H HN 0.575 nan 8.280 nan 0.000 0.555 52 G N 0.065 108.985 108.800 0.200 0.000 2.692 52 G HA2 -0.230 3.619 3.960 -0.185 0.000 0.686 52 G HA3 -0.230 3.619 3.960 -0.185 0.000 0.686 52 G C 0.772 175.819 174.900 0.245 0.000 1.243 52 G CA -0.175 45.044 45.100 0.199 0.000 0.782 52 G HN 0.097 nan 8.290 nan 0.000 0.625 53 V N 1.279 121.309 119.914 0.193 0.000 2.407 53 V HA -0.092 3.917 4.120 -0.185 0.000 0.248 53 V C 2.718 178.829 176.094 0.028 0.000 1.055 53 V CA 2.415 64.817 62.300 0.169 0.000 1.049 53 V CB -0.474 31.275 31.823 -0.124 0.000 0.662 53 V HN 0.550 nan 8.190 nan 0.000 0.455 54 L N -1.314 119.904 121.223 -0.009 0.000 2.554 54 L HA 0.261 4.490 4.340 -0.185 0.000 0.225 54 L C 1.087 177.956 176.870 -0.002 0.000 1.104 54 L CA 0.108 54.931 54.840 -0.028 0.000 0.866 54 L CB 0.023 42.098 42.059 0.026 0.000 1.047 54 L HN 0.249 nan 8.230 nan 0.000 0.468 55 R N -0.095 120.447 120.500 0.070 0.000 3.527 55 R HA -0.137 4.092 4.340 -0.185 0.000 0.288 55 R C 0.645 176.990 176.300 0.074 0.000 1.146 55 R CA 0.156 56.312 56.100 0.095 0.000 0.778 55 R CB -1.259 29.024 30.300 -0.029 0.000 1.289 55 R HN 0.195 nan 8.270 nan 0.000 0.454 56 K N 0.516 120.961 120.400 0.075 0.000 2.393 56 K HA 0.106 4.315 4.320 -0.185 0.000 0.193 56 K C 0.876 177.503 176.600 0.044 0.000 1.026 56 K CA 1.120 57.411 56.287 0.006 0.000 1.064 56 K CB 0.894 33.333 32.500 -0.102 0.000 0.833 56 K HN 0.547 nan 8.250 nan 0.000 0.521 57 G N 0.765 109.647 108.800 0.136 0.000 3.338 57 G HA2 0.017 3.866 3.960 -0.185 0.000 0.686 57 G HA3 0.017 3.866 3.960 -0.185 0.000 0.686 57 G C -0.115 174.929 174.900 0.241 0.000 1.053 57 G CA -0.250 44.949 45.100 0.165 0.000 0.852 57 G HN 0.302 nan 8.290 nan 0.000 0.545 58 A N 2.031 124.962 122.820 0.186 0.000 3.078 58 A HA 0.847 5.056 4.320 -0.185 0.000 0.206 58 A C 2.177 179.790 177.584 0.048 0.000 1.967 58 A CA 1.414 53.607 52.037 0.259 0.000 1.845 58 A CB -0.609 18.476 19.000 0.141 0.000 1.345 58 A HN 1.375 nan 8.150 nan 0.000 0.393 59 T N 0.709 115.162 114.554 -0.168 0.000 2.759 59 T HA 0.120 4.359 4.350 -0.185 0.000 0.269 59 T C 1.022 175.544 174.700 -0.298 0.000 1.042 59 T CA 1.408 63.277 62.100 -0.385 0.000 1.140 59 T CB -0.492 68.200 68.868 -0.294 0.000 0.864 59 T HN 0.766 nan 8.240 nan 0.000 0.455 60 G N 0.576 109.204 108.800 -0.288 0.000 2.471 60 G HA2 0.530 4.379 3.960 -0.185 0.000 0.332 60 G HA3 0.530 4.379 3.960 -0.185 0.000 0.332 60 G C -0.647 174.205 174.900 -0.080 0.000 1.176 60 G CA -0.828 44.087 45.100 -0.308 0.000 0.949 60 G HN 0.176 nan 8.290 nan 0.000 0.488 61 K N 0.827 121.259 120.400 0.053 0.000 2.397 61 K HA 0.104 4.313 4.320 -0.185 0.000 0.265 61 K C -2.226 174.495 176.600 0.201 0.000 0.982 61 K CA -0.815 55.547 56.287 0.126 0.000 0.931 61 K CB 0.365 32.942 32.500 0.128 0.000 0.943 61 K HN 0.230 nan 8.250 nan 0.000 0.501 62 P HA 0.036 nan 4.420 nan 0.000 0.268 62 P C -0.255 177.098 177.300 0.089 0.000 1.204 62 P CA 0.295 63.457 63.100 0.103 0.000 0.768 62 P CB 0.400 32.125 31.700 0.042 0.000 0.842 63 L N 1.816 123.081 121.223 0.070 0.000 3.154 63 L HA 0.171 4.400 4.340 -0.185 0.000 0.266 63 L C 0.742 177.580 176.870 -0.052 0.000 1.300 63 L CA -0.209 54.631 54.840 -0.001 0.000 1.028 63 L CB -0.084 41.955 42.059 -0.034 0.000 1.412 63 L HN 0.379 nan 8.230 nan 0.000 0.564 64 T N -3.876 110.653 114.554 -0.041 0.000 2.899 64 T HA 0.264 4.503 4.350 -0.185 0.000 0.284 64 T C -1.642 173.018 174.700 -0.067 0.000 1.004 64 T CA -1.737 60.326 62.100 -0.061 0.000 1.043 64 T CB 1.245 70.089 68.868 -0.040 0.000 1.013 64 T HN -0.114 nan 8.240 nan 0.000 0.518 65 P HA -0.208 nan 4.420 nan 0.000 0.217 65 P C 1.386 178.647 177.300 -0.065 0.000 1.151 65 P CA 1.492 64.545 63.100 -0.078 0.000 0.849 65 P CB -0.057 31.595 31.700 -0.080 0.000 0.787 66 D N 0.146 120.515 120.400 -0.052 0.000 2.106 66 D HA -0.191 4.338 4.640 -0.185 0.000 0.191 66 D C 2.025 178.293 176.300 -0.053 0.000 0.997 66 D CA 1.393 55.365 54.000 -0.046 0.000 0.834 66 D CB -1.179 39.600 40.800 -0.035 0.000 0.956 66 D HN 0.230 nan 8.370 nan 0.000 0.448 67 I N 1.039 121.577 120.570 -0.053 0.000 2.277 67 I HA -0.187 3.873 4.170 -0.185 0.000 0.243 67 I C 2.775 178.842 176.117 -0.083 0.000 1.094 67 I CA 1.623 62.884 61.300 -0.065 0.000 1.393 67 I CB -0.531 37.440 38.000 -0.049 0.000 1.078 67 I HN 0.185 nan 8.210 nan 0.000 0.417 68 T N -1.547 112.964 114.554 -0.072 0.000 2.833 68 T HA -0.198 4.041 4.350 -0.185 0.000 0.269 68 T C 1.749 176.409 174.700 -0.067 0.000 1.054 68 T CA 1.101 63.160 62.100 -0.069 0.000 1.135 68 T CB -0.338 68.495 68.868 -0.057 0.000 0.869 68 T HN 0.384 nan 8.240 nan 0.000 0.466 69 Q N 0.432 120.191 119.800 -0.068 0.000 2.172 69 Q HA -0.061 4.168 4.340 -0.185 0.000 0.200 69 Q C 2.516 178.480 176.000 -0.060 0.000 0.964 69 Q CA 1.147 56.913 55.803 -0.062 0.000 0.855 69 Q CB -0.173 28.526 28.738 -0.067 0.000 0.918 69 Q HN 0.729 nan 8.270 nan 0.000 0.444 70 Q N 0.536 120.291 119.800 -0.074 0.000 2.079 70 Q HA -0.154 4.075 4.340 -0.185 0.000 0.200 70 Q C 1.928 177.862 176.000 -0.110 0.000 0.974 70 Q CA 0.901 56.655 55.803 -0.081 0.000 0.840 70 Q CB 0.234 28.920 28.738 -0.086 0.000 0.898 70 Q HN 0.143 nan 8.270 nan 0.000 0.430 71 R N 0.076 120.475 120.500 -0.167 0.000 2.092 71 R HA 0.054 4.283 4.340 -0.185 0.000 0.231 71 R C 1.088 177.347 176.300 -0.070 0.000 1.119 71 R CA 1.058 56.998 56.100 -0.267 0.000 0.970 71 R CB -0.992 29.054 30.300 -0.422 0.000 0.864 71 R HN 0.449 nan 8.270 nan 0.000 0.440 72 G N 0.319 109.102 108.800 -0.029 0.000 2.795 72 G HA2 -0.312 3.538 3.960 -0.185 0.000 0.664 72 G HA3 -0.312 3.538 3.960 -0.185 0.000 0.664 72 G C 0.357 175.294 174.900 0.061 0.000 1.381 72 G CA 0.210 45.321 45.100 0.019 0.000 0.853 72 G HN 0.234 nan 8.290 nan 0.000 0.545 73 Q N -0.637 119.197 119.800 0.055 0.000 2.030 73 Q HA -0.120 4.109 4.340 -0.185 0.000 0.204 73 Q C 2.771 178.824 176.000 0.089 0.000 0.986 73 Q CA 2.996 58.837 55.803 0.064 0.000 0.843 73 Q CB -0.248 28.519 28.738 0.048 0.000 0.904 73 Q HN 0.608 nan 8.270 nan 0.000 0.420 74 Q N -1.107 118.749 119.800 0.093 0.000 2.124 74 Q HA -0.164 4.066 4.340 -0.185 0.000 0.202 74 Q C 1.949 178.028 176.000 0.131 0.000 0.977 74 Q CA 1.469 57.330 55.803 0.096 0.000 0.850 74 Q CB -0.599 28.186 28.738 0.079 0.000 0.901 74 Q HN 0.541 nan 8.270 nan 0.000 0.429 75 Y N 1.375 121.698 120.300 0.039 0.000 2.145 75 Y HA -0.174 4.265 4.550 -0.185 0.000 0.286 75 Y C 2.076 178.006 175.900 0.050 0.000 1.145 75 Y CA 1.188 59.316 58.100 0.046 0.000 1.148 75 Y CB -0.426 38.055 38.460 0.035 0.000 0.981 75 Y HN -0.010 nan 8.280 nan 0.000 0.507 76 L N -0.003 121.430 121.223 0.351 0.000 1.989 76 L HA -0.256 3.973 4.340 -0.185 0.000 0.211 76 L C 2.465 179.407 176.870 0.120 0.000 1.071 76 L CA 2.016 56.996 54.840 0.233 0.000 0.749 76 L CB -0.710 41.432 42.059 0.139 0.000 0.890 76 L HN 0.275 nan 8.230 nan 0.000 0.431 77 E N 0.124 120.373 120.200 0.082 0.000 2.051 77 E HA -0.236 4.003 4.350 -0.185 0.000 0.192 77 E C 2.290 178.891 176.600 0.001 0.000 0.991 77 E CA 1.255 57.675 56.400 0.033 0.000 0.799 77 E CB -0.178 29.539 29.700 0.027 0.000 0.748 77 E HN 0.519 nan 8.360 nan 0.000 0.449 78 A N 1.457 124.292 122.820 0.026 0.000 1.877 78 A HA -0.168 4.041 4.320 -0.185 0.000 0.216 78 A C 2.217 179.834 177.584 0.055 0.000 1.186 78 A CA 1.041 53.120 52.037 0.071 0.000 0.620 78 A CB -0.711 18.348 19.000 0.098 0.000 0.822 78 A HN 0.219 nan 8.150 nan 0.000 0.443 79 L N -0.319 120.894 121.223 -0.016 0.000 1.994 79 L HA -0.165 4.064 4.340 -0.185 0.000 0.208 79 L C 2.411 179.324 176.870 0.072 0.000 1.071 79 L CA 1.685 56.532 54.840 0.013 0.000 0.745 79 L CB -0.266 41.812 42.059 0.032 0.000 0.892 79 L HN 0.447 nan 8.230 nan 0.000 0.431 80 I N -0.970 119.652 120.570 0.086 0.000 2.264 80 I HA -0.316 3.743 4.170 -0.185 0.000 0.248 80 I C 2.274 178.455 176.117 0.106 0.000 1.111 80 I CA 1.578 62.969 61.300 0.152 0.000 1.382 80 I CB -0.617 37.444 38.000 0.103 0.000 1.060 80 I HN 0.334 nan 8.210 nan 0.000 0.418 81 T N 0.052 114.556 114.554 -0.085 0.000 2.639 81 T HA -0.184 4.056 4.350 -0.185 0.000 0.261 81 T C 1.621 176.094 174.700 -0.378 0.000 1.053 81 T CA 1.710 63.618 62.100 -0.319 0.000 1.158 81 T CB -0.444 68.003 68.868 -0.701 0.000 0.863 81 T HN 0.265 nan 8.240 nan 0.000 0.413 82 Y N 1.318 121.614 120.300 -0.008 0.000 2.517 82 Y HA 0.369 4.808 4.550 -0.185 0.000 0.281 82 Y C 1.888 177.752 175.900 -0.060 0.000 1.125 82 Y CA -0.084 57.992 58.100 -0.039 0.000 1.283 82 Y CB -0.782 37.650 38.460 -0.047 0.000 1.042 82 Y HN 0.480 nan 8.280 nan 0.000 0.547 83 G N 0.565 109.401 108.800 0.060 0.000 2.598 83 G HA2 -0.105 3.744 3.960 -0.185 0.000 0.244 83 G HA3 -0.105 3.744 3.960 -0.185 0.000 0.244 83 G C -0.110 174.810 174.900 0.034 0.000 1.302 83 G CA 0.006 45.113 45.100 0.012 0.000 0.903 83 G HN 0.692 nan 8.290 nan 0.000 0.575 84 T N -3.081 111.474 114.554 0.003 0.000 2.816 84 T HA 0.774 5.013 4.350 -0.185 0.000 0.299 84 T C -1.842 172.846 174.700 -0.020 0.000 1.230 84 T CA 0.025 62.128 62.100 0.004 0.000 1.007 84 T CB 2.479 71.361 68.868 0.023 0.000 1.289 84 T HN 0.758 nan 8.240 nan 0.000 0.508 85 P HA 0.246 nan 4.420 nan 0.000 0.245 85 P C 0.797 178.079 177.300 -0.031 0.000 1.206 85 P CA 0.189 63.272 63.100 -0.029 0.000 0.781 85 P CB 0.075 31.761 31.700 -0.023 0.000 0.994 86 L N -0.508 120.701 121.223 -0.023 0.000 2.805 86 L HA 0.386 4.615 4.340 -0.185 0.000 0.237 86 L C 1.398 178.241 176.870 -0.044 0.000 1.252 86 L CA 0.411 55.234 54.840 -0.028 0.000 1.064 86 L CB -0.723 41.327 42.059 -0.015 0.000 1.361 86 L HN 0.106 nan 8.230 nan 0.000 0.474 87 G N 0.072 108.839 108.800 -0.056 0.000 2.253 87 G HA2 -0.284 3.565 3.960 -0.185 0.000 0.209 87 G HA3 -0.284 3.565 3.960 -0.185 0.000 0.209 87 G C 0.123 174.981 174.900 -0.070 0.000 0.997 87 G CA -0.169 44.886 45.100 -0.075 0.000 0.640 87 G HN 0.242 nan 8.290 nan 0.000 0.496 88 M N 4.207 123.784 119.600 -0.037 0.000 2.135 88 M HA 0.505 4.875 4.480 -0.185 0.000 0.345 88 M C -1.927 174.307 176.300 -0.110 0.000 1.340 88 M CA -3.172 52.126 55.300 -0.003 0.000 1.162 88 M CB 0.436 33.081 32.600 0.075 0.000 1.570 88 M HN 0.090 nan 8.290 nan 0.000 0.454 89 P HA 0.052 nan 4.420 nan 0.000 0.267 89 P C -1.328 175.584 177.300 -0.646 0.000 1.200 89 P CA 0.067 62.825 63.100 -0.569 0.000 0.772 89 P CB -0.125 30.979 31.700 -0.993 0.000 0.855 90 N N 1.081 119.488 118.700 -0.488 0.000 2.663 90 N HA 0.110 4.739 4.740 -0.185 0.000 0.250 90 N C 0.328 175.648 175.510 -0.317 0.000 1.129 90 N CA -0.688 52.185 53.050 -0.295 0.000 0.995 90 N CB -0.317 38.084 38.487 -0.145 0.000 1.324 90 N HN 0.439 nan 8.380 nan 0.000 0.512 91 W N 1.460 122.720 121.300 -0.067 0.000 2.392 91 W HA 0.055 4.604 4.660 -0.185 0.000 0.279 91 W C 2.080 178.543 176.519 -0.094 0.000 1.225 91 W CA 0.536 57.837 57.345 -0.074 0.000 1.233 91 W CB 0.030 29.448 29.460 -0.071 0.000 1.122 91 W HN 0.637 nan 8.180 nan 0.000 0.561 92 G N -0.972 107.849 108.800 0.036 0.000 2.447 92 G HA2 -0.136 3.713 3.960 -0.185 0.000 0.211 92 G HA3 -0.136 3.713 3.960 -0.185 0.000 0.211 92 G C 1.568 176.424 174.900 -0.073 0.000 1.184 92 G CA 0.857 45.921 45.100 -0.060 0.000 0.813 92 G HN 0.097 nan 8.290 nan 0.000 0.540 93 S N 1.314 116.954 115.700 -0.099 0.000 2.359 93 S HA -0.209 4.151 4.470 -0.185 0.000 0.223 93 S C 2.709 177.295 174.600 -0.023 0.000 1.039 93 S CA 2.070 60.253 58.200 -0.028 0.000 1.042 93 S CB -0.441 62.772 63.200 0.021 0.000 0.915 93 S HN 0.616 nan 8.310 nan 0.000 0.439 94 S N 0.583 116.256 115.700 -0.045 0.000 2.507 94 S HA 0.162 4.521 4.470 -0.185 0.000 0.235 94 S C 1.532 176.128 174.600 -0.008 0.000 0.988 94 S CA 0.992 59.168 58.200 -0.041 0.000 0.944 94 S CB -0.631 62.516 63.200 -0.088 0.000 0.762 94 S HN 0.964 nan 8.310 nan 0.000 0.526 95 G N 0.857 109.662 108.800 0.008 0.000 2.160 95 G HA2 -0.324 3.525 3.960 -0.185 0.000 0.251 95 G HA3 -0.324 3.525 3.960 -0.185 0.000 0.251 95 G C 0.442 175.373 174.900 0.052 0.000 1.008 95 G CA 0.603 45.716 45.100 0.022 0.000 0.724 95 G HN 0.562 nan 8.290 nan 0.000 0.514 96 E N -0.624 119.636 120.200 0.101 0.000 2.152 96 E HA 0.214 4.453 4.350 -0.185 0.000 0.192 96 E C 1.207 177.898 176.600 0.151 0.000 0.983 96 E CA 0.880 57.383 56.400 0.173 0.000 0.818 96 E CB -0.001 29.906 29.700 0.345 0.000 0.758 96 E HN 0.617 nan 8.360 nan 0.000 0.467 97 L N 0.584 121.890 121.223 0.139 0.000 2.386 97 L HA 0.366 4.596 4.340 -0.185 0.000 0.271 97 L C -0.098 176.785 176.870 0.021 0.000 0.993 97 L CA -1.024 53.843 54.840 0.046 0.000 0.819 97 L CB 1.984 44.045 42.059 0.005 0.000 1.294 97 L HN -0.018 nan 8.230 nan 0.000 0.414 98 S N 1.143 116.839 115.700 -0.006 0.000 2.600 98 S HA 0.095 4.454 4.470 -0.185 0.000 0.265 98 S C 0.911 175.499 174.600 -0.020 0.000 1.325 98 S CA -0.403 57.791 58.200 -0.011 0.000 1.002 98 S CB 1.351 64.543 63.200 -0.014 0.000 0.921 98 S HN 0.786 nan 8.310 nan 0.000 0.554 99 K N 0.582 120.971 120.400 -0.020 0.000 2.147 99 K HA -0.167 4.043 4.320 -0.185 0.000 0.205 99 K C 1.601 178.189 176.600 -0.020 0.000 1.049 99 K CA 1.729 58.002 56.287 -0.024 0.000 0.936 99 K CB -0.264 32.225 32.500 -0.018 0.000 0.722 99 K HN 0.717 nan 8.250 nan 0.000 0.446 100 E N 0.723 120.912 120.200 -0.018 0.000 2.077 100 E HA -0.179 4.061 4.350 -0.185 0.000 0.193 100 E C 2.094 178.677 176.600 -0.029 0.000 0.989 100 E CA 1.461 57.851 56.400 -0.017 0.000 0.800 100 E CB 0.001 29.692 29.700 -0.015 0.000 0.746 100 E HN 0.384 nan 8.360 nan 0.000 0.452 101 Q N -0.021 119.754 119.800 -0.042 0.000 2.046 101 Q HA -0.063 4.166 4.340 -0.185 0.000 0.200 101 Q C 2.289 178.245 176.000 -0.073 0.000 0.975 101 Q CA 1.070 56.832 55.803 -0.068 0.000 0.836 101 Q CB -0.144 28.544 28.738 -0.084 0.000 0.896 101 Q HN 0.319 nan 8.270 nan 0.000 0.428 102 I N 0.540 121.076 120.570 -0.058 0.000 2.335 102 I HA -0.280 3.780 4.170 -0.185 0.000 0.251 102 I C 2.046 178.147 176.117 -0.027 0.000 1.129 102 I CA 1.069 62.340 61.300 -0.048 0.000 1.402 102 I CB -0.341 37.640 38.000 -0.033 0.000 1.069 102 I HN 0.247 nan 8.210 nan 0.000 0.424 103 T N 1.131 115.674 114.554 -0.018 0.000 2.777 103 T HA -0.064 4.175 4.350 -0.185 0.000 0.266 103 T C 1.924 176.629 174.700 0.009 0.000 1.040 103 T CA 1.108 63.209 62.100 0.002 0.000 1.141 103 T CB -0.160 68.711 68.868 0.005 0.000 0.868 103 T HN 0.254 nan 8.240 nan 0.000 0.444 104 L N 0.245 121.462 121.223 -0.011 0.000 2.156 104 L HA -0.019 4.210 4.340 -0.185 0.000 0.208 104 L C 2.620 179.488 176.870 -0.004 0.000 1.095 104 L CA 0.657 55.491 54.840 -0.011 0.000 0.770 104 L CB -0.452 41.577 42.059 -0.052 0.000 0.914 104 L HN 0.236 nan 8.230 nan 0.000 0.439 105 M N -0.401 119.180 119.600 -0.032 0.000 2.132 105 M HA -0.100 4.269 4.480 -0.185 0.000 0.263 105 M C 2.591 178.922 176.300 0.053 0.000 1.065 105 M CA 1.776 57.070 55.300 -0.010 0.000 1.122 105 M CB -1.309 31.243 32.600 -0.080 0.000 1.365 105 M HN 0.262 nan 8.290 nan 0.000 0.411 106 A N 0.207 123.049 122.820 0.035 0.000 1.972 106 A HA -0.168 4.041 4.320 -0.185 0.000 0.219 106 A C 2.294 179.917 177.584 0.065 0.000 1.169 106 A CA 1.565 53.630 52.037 0.048 0.000 0.635 106 A CB -0.468 18.560 19.000 0.047 0.000 0.810 106 A HN 0.489 nan 8.150 nan 0.000 0.446 107 K N -2.049 118.404 120.400 0.088 0.000 2.116 107 K HA -0.055 4.154 4.320 -0.185 0.000 0.203 107 K C 1.948 178.681 176.600 0.222 0.000 1.052 107 K CA 1.252 57.623 56.287 0.141 0.000 0.952 107 K CB -0.286 32.302 32.500 0.146 0.000 0.729 107 K HN 0.574 nan 8.250 nan 0.000 0.446 108 Y N 2.517 122.815 120.300 -0.003 0.000 2.145 108 Y HA -0.156 4.283 4.550 -0.185 0.000 0.286 108 Y C 1.812 177.665 175.900 -0.078 0.000 1.145 108 Y CA 1.384 59.410 58.100 -0.124 0.000 1.148 108 Y CB -0.221 38.054 38.460 -0.308 0.000 0.981 108 Y HN 0.026 nan 8.280 nan 0.000 0.507 109 I N -1.139 119.362 120.570 -0.116 0.000 3.241 109 I HA -0.130 3.929 4.170 -0.185 0.000 0.280 109 I C 1.207 177.237 176.117 -0.144 0.000 1.320 109 I CA 1.155 62.327 61.300 -0.214 0.000 1.413 109 I CB -0.480 37.465 38.000 -0.090 0.000 1.060 109 I HN 0.334 nan 8.210 nan 0.000 0.500 110 Q N -0.164 119.600 119.800 -0.061 0.000 2.319 110 Q HA 0.169 4.398 4.340 -0.185 0.000 0.202 110 Q C -0.142 175.776 176.000 -0.136 0.000 0.896 110 Q CA 0.062 55.819 55.803 -0.077 0.000 0.942 110 Q CB 0.313 29.015 28.738 -0.059 0.000 1.083 110 Q HN 0.645 nan 8.270 nan 0.000 0.510 111 H N -0.601 118.391 119.070 -0.130 0.000 2.585 111 H HA 0.237 4.682 4.556 -0.185 0.000 0.338 111 H C -0.194 175.060 175.328 -0.123 0.000 1.295 111 H CA -0.221 55.783 56.048 -0.072 0.000 1.356 111 H CB 1.016 30.814 29.762 0.060 0.000 1.736 111 H HN -0.176 nan 8.280 nan 0.000 0.629 112 T N 3.291 117.894 114.554 0.081 0.000 2.870 112 T HA 0.153 4.392 4.350 -0.185 0.000 0.300 112 T C -2.255 172.433 174.700 -0.021 0.000 0.989 112 T CA -1.079 61.024 62.100 0.006 0.000 1.139 112 T CB 0.376 69.258 68.868 0.024 0.000 0.920 112 T HN 0.337 nan 8.240 nan 0.000 0.537 113 P HA 0.201 nan 4.420 nan 0.000 0.264 113 P C -2.292 175.007 177.300 -0.003 0.000 1.193 113 P CA -0.974 62.039 63.100 -0.145 0.000 0.763 113 P CB -0.278 31.334 31.700 -0.147 0.000 0.810 114 P HA 0.097 nan 4.420 nan 0.000 0.272 114 P C -0.479 176.880 177.300 0.098 0.000 1.223 114 P CA -0.015 63.185 63.100 0.168 0.000 0.784 114 P CB 0.454 32.345 31.700 0.319 0.000 0.923 115 Q N 2.399 122.250 119.800 0.086 0.000 2.278 115 Q HA 0.345 4.575 4.340 -0.185 0.000 0.257 115 Q C -2.072 173.971 176.000 0.072 0.000 0.928 115 Q CA -1.507 54.339 55.803 0.072 0.000 0.932 115 Q CB 0.704 29.504 28.738 0.103 0.000 1.221 115 Q HN 0.358 nan 8.270 nan 0.000 0.434 116 P HA 0.282 nan 4.420 nan 0.000 0.277 116 P C -2.413 175.052 177.300 0.276 0.000 1.240 116 P CA -1.111 62.011 63.100 0.036 0.000 0.798 116 P CB 0.150 31.684 31.700 -0.277 0.000 0.979 117 P HA 0.105 nan 4.420 nan 0.000 0.272 117 P C -0.238 177.308 177.300 0.411 0.000 1.223 117 P CA -0.016 63.264 63.100 0.300 0.000 0.784 117 P CB 1.009 32.863 31.700 0.255 0.000 0.923 118 E N 0.728 121.098 120.200 0.285 0.000 2.622 118 E HA 0.221 4.460 4.350 -0.185 0.000 0.255 118 E C -0.673 176.092 176.600 0.275 0.000 1.313 118 E CA 0.081 56.605 56.400 0.206 0.000 1.011 118 E CB 0.572 30.331 29.700 0.099 0.000 1.173 118 E HN 0.594 nan 8.360 nan 0.000 0.601 119 W N 0.467 121.742 121.300 -0.041 0.000 2.533 119 W HA 0.340 4.889 4.660 -0.185 0.000 0.293 119 W C -0.807 175.676 176.519 -0.060 0.000 1.052 119 W CA -0.259 57.067 57.345 -0.031 0.000 1.118 119 W CB 0.585 30.032 29.460 -0.021 0.000 0.972 119 W HN 0.539 nan 8.180 nan 0.000 0.300 120 G N 1.948 110.630 108.800 -0.197 0.000 2.736 120 G HA2 0.316 4.165 3.960 -0.185 0.000 0.229 120 G HA3 0.316 4.165 3.960 -0.185 0.000 0.229 120 G C 0.402 175.175 174.900 -0.213 0.000 1.380 120 G CA -0.313 44.697 45.100 -0.150 0.000 1.040 120 G HN 0.300 nan 8.290 nan 0.000 0.568 121 M N 0.430 119.941 119.600 -0.147 0.000 2.108 121 M HA 0.048 4.417 4.480 -0.185 0.000 0.261 121 M C -0.401 175.809 176.300 -0.151 0.000 1.066 121 M CA 1.702 56.925 55.300 -0.128 0.000 1.107 121 M CB -0.974 31.568 32.600 -0.098 0.000 1.356 121 M HN 0.251 nan 8.290 nan 0.000 0.406 122 P HA -0.140 nan 4.420 nan 0.000 0.215 122 P C 0.906 178.057 177.300 -0.249 0.000 1.157 122 P CA 1.476 64.475 63.100 -0.167 0.000 0.868 122 P CB -0.024 31.580 31.700 -0.160 0.000 0.788 123 E N -1.477 118.434 120.200 -0.482 0.000 2.152 123 E HA -0.070 4.169 4.350 -0.185 0.000 0.192 123 E C 2.021 178.328 176.600 -0.488 0.000 0.983 123 E CA 1.118 57.029 56.400 -0.815 0.000 0.818 123 E CB -0.680 27.874 29.700 -1.911 0.000 0.758 123 E HN 0.244 nan 8.360 nan 0.000 0.467 124 M N -0.165 119.264 119.600 -0.284 0.000 2.200 124 M HA -0.067 4.302 4.480 -0.185 0.000 0.265 124 M C 2.058 178.432 176.300 0.123 0.000 1.066 124 M CA 1.318 56.667 55.300 0.081 0.000 1.127 124 M CB -0.120 32.520 32.600 0.067 0.000 1.379 124 M HN 0.003 nan 8.290 nan 0.000 0.420 125 R N -0.072 120.466 120.500 0.063 0.000 2.115 125 R HA -0.138 4.091 4.340 -0.185 0.000 0.226 125 R C 2.037 178.471 176.300 0.223 0.000 1.100 125 R CA 1.179 57.402 56.100 0.204 0.000 0.980 125 R CB -0.279 30.102 30.300 0.135 0.000 0.875 125 R HN 0.254 nan 8.270 nan 0.000 0.445 126 E N 0.968 121.221 120.200 0.089 0.000 2.204 126 E HA -0.116 4.123 4.350 -0.185 0.000 0.194 126 E C 1.628 178.298 176.600 0.117 0.000 0.989 126 E CA 1.650 58.089 56.400 0.065 0.000 0.824 126 E CB 0.074 29.765 29.700 -0.015 0.000 0.756 126 E HN 0.258 nan 8.360 nan 0.000 0.477 127 S N -1.199 114.615 115.700 0.191 0.000 2.503 127 S HA 0.019 4.378 4.470 -0.185 0.000 0.217 127 S C 0.500 175.255 174.600 0.257 0.000 0.999 127 S CA -0.357 57.988 58.200 0.241 0.000 0.914 127 S CB -0.519 62.903 63.200 0.371 0.000 0.782 127 S HN 0.385 nan 8.310 nan 0.000 0.520 128 W N 3.422 124.762 121.300 0.066 0.000 2.210 128 W HA 0.519 5.068 4.660 -0.184 0.000 0.330 128 W C -0.435 176.102 176.519 0.028 0.000 1.334 128 W CA -0.737 56.634 57.345 0.043 0.000 1.227 128 W CB 0.205 29.682 29.460 0.030 0.000 1.178 128 W HN 0.024 nan 8.180 nan 0.000 0.560 129 K N 4.346 124.566 120.400 -0.300 0.000 2.525 129 K HA 0.449 4.658 4.320 -0.185 0.000 0.254 129 K C -1.682 174.670 176.600 -0.414 0.000 0.934 129 K CA -1.055 54.975 56.287 -0.428 0.000 0.802 129 K CB 2.359 34.768 32.500 -0.151 0.000 1.295 129 K HN 0.128 nan 8.250 nan 0.000 0.433 130 V N 5.143 124.788 119.914 -0.447 0.000 2.313 130 V HA 0.173 4.183 4.120 -0.185 0.000 0.278 130 V C 0.997 177.009 176.094 -0.136 0.000 1.017 130 V CA -0.412 61.753 62.300 -0.226 0.000 0.823 130 V CB 0.844 32.531 31.823 -0.227 0.000 1.010 130 V HN 0.752 nan 8.190 nan 0.000 0.443 131 L N 4.338 125.522 121.223 -0.065 0.000 2.131 131 L HA 0.150 4.380 4.340 -0.185 0.000 0.206 131 L C 0.311 177.171 176.870 -0.017 0.000 1.087 131 L CA 1.050 55.868 54.840 -0.037 0.000 0.767 131 L CB 0.118 42.172 42.059 -0.008 0.000 0.917 131 L HN 0.424 nan 8.230 nan 0.000 0.441 132 V N 0.550 120.464 119.914 -0.000 0.000 2.488 132 V HA 0.189 4.198 4.120 -0.185 0.000 0.293 132 V C -0.272 175.835 176.094 0.021 0.000 1.027 132 V CA -1.102 61.208 62.300 0.017 0.000 0.862 132 V CB 1.622 33.471 31.823 0.043 0.000 1.008 132 V HN 0.118 nan 8.190 nan 0.000 0.428 133 K N 5.138 125.544 120.400 0.009 0.000 2.469 133 K HA 0.088 4.297 4.320 -0.185 0.000 0.274 133 K C -1.595 175.026 176.600 0.034 0.000 0.983 133 K CA -0.932 55.363 56.287 0.014 0.000 0.974 133 K CB 0.678 33.182 32.500 0.006 0.000 0.913 133 K HN 0.310 nan 8.250 nan 0.000 0.493 134 P HA -0.286 nan 4.420 nan 0.000 0.216 134 P C 0.915 178.246 177.300 0.053 0.000 1.154 134 P CA 1.445 64.573 63.100 0.047 0.000 0.865 134 P CB 0.098 31.816 31.700 0.029 0.000 0.789 135 E N -0.791 119.433 120.200 0.040 0.000 2.268 135 E HA -0.174 4.066 4.350 -0.185 0.000 0.195 135 E C 0.530 177.155 176.600 0.042 0.000 0.995 135 E CA 1.195 57.619 56.400 0.039 0.000 0.836 135 E CB -0.842 28.875 29.700 0.028 0.000 0.763 135 E HN 0.280 nan 8.360 nan 0.000 0.491 136 D N 0.834 121.260 120.400 0.043 0.000 2.340 136 D HA 0.128 4.658 4.640 -0.185 0.000 0.217 136 D C 0.088 176.423 176.300 0.059 0.000 1.081 136 D CA 0.024 54.050 54.000 0.043 0.000 0.842 136 D CB 0.262 41.081 40.800 0.031 0.000 0.934 136 D HN 0.117 nan 8.370 nan 0.000 0.511 137 R N 0.992 121.537 120.500 0.076 0.000 2.536 137 R HA 0.418 4.647 4.340 -0.185 0.000 0.279 137 R C -2.309 174.061 176.300 0.117 0.000 1.001 137 R CA -1.597 54.562 56.100 0.099 0.000 1.027 137 R CB 0.423 30.797 30.300 0.123 0.000 1.096 137 R HN -0.154 nan 8.270 nan 0.000 0.502 138 P HA -0.051 nan 4.420 nan 0.000 0.266 138 P C -0.266 177.181 177.300 0.245 0.000 1.193 138 P CA 0.320 63.522 63.100 0.171 0.000 0.770 138 P CB 0.587 32.409 31.700 0.204 0.000 0.836 139 K N 1.371 121.881 120.400 0.183 0.000 2.352 139 K HA 0.055 4.264 4.320 -0.185 0.000 0.194 139 K C 0.685 177.392 176.600 0.178 0.000 1.038 139 K CA 0.568 56.976 56.287 0.203 0.000 1.023 139 K CB 0.158 32.721 32.500 0.105 0.000 0.840 139 K HN 0.496 nan 8.250 nan 0.000 0.519 140 K N 0.199 120.599 120.400 0.001 0.000 2.480 140 K HA 0.211 4.420 4.320 -0.185 0.000 0.258 140 K C -1.065 175.218 176.600 -0.528 0.000 0.990 140 K CA -0.946 55.110 56.287 -0.386 0.000 0.857 140 K CB 1.365 33.715 32.500 -0.249 0.000 1.384 140 K HN -0.255 nan 8.250 nan 0.000 0.446 141 Q N 2.158 121.362 119.800 -0.994 0.000 2.276 141 Q HA 0.072 4.301 4.340 -0.185 0.000 0.267 141 Q C -0.119 175.701 176.000 -0.300 0.000 1.135 141 Q CA -0.114 55.222 55.803 -0.778 0.000 0.910 141 Q CB 0.224 28.442 28.738 -0.866 0.000 1.271 141 Q HN 0.641 nan 8.270 nan 0.000 0.417 142 L N 3.806 124.956 121.223 -0.122 0.000 2.660 142 L HA 0.078 4.307 4.340 -0.185 0.000 0.238 142 L C -0.124 176.724 176.870 -0.037 0.000 1.161 142 L CA -0.077 54.729 54.840 -0.057 0.000 0.937 142 L CB -1.071 40.987 42.059 -0.002 0.000 1.122 142 L HN 0.611 nan 8.230 nan 0.000 0.435 143 N N -3.598 115.071 118.700 -0.051 0.000 2.647 143 N HA 0.217 4.846 4.740 -0.185 0.000 0.266 143 N C -0.532 174.956 175.510 -0.036 0.000 1.373 143 N CA -0.820 52.216 53.050 -0.024 0.000 0.807 143 N CB 0.785 39.278 38.487 0.009 0.000 1.513 143 N HN -0.215 nan 8.380 nan 0.000 0.505 144 D N -0.127 120.264 120.400 -0.016 0.000 2.342 144 D HA 0.197 4.726 4.640 -0.185 0.000 0.221 144 D C -0.094 176.207 176.300 0.002 0.000 1.101 144 D CA 0.007 53.998 54.000 -0.015 0.000 0.837 144 D CB -0.003 40.791 40.800 -0.009 0.000 0.938 144 D HN 0.388 nan 8.370 nan 0.000 0.508 145 L N 0.945 122.176 121.223 0.013 0.000 2.426 145 L HA 0.082 4.311 4.340 -0.185 0.000 0.271 145 L C 0.832 177.722 176.870 0.033 0.000 1.169 145 L CA -0.211 54.648 54.840 0.032 0.000 0.836 145 L CB 0.558 42.646 42.059 0.048 0.000 1.112 145 L HN -0.218 nan 8.230 nan 0.000 0.465 146 D N 2.827 123.252 120.400 0.041 0.000 2.619 146 D HA 0.138 4.667 4.640 -0.185 0.000 0.224 146 D C 1.252 177.585 176.300 0.055 0.000 1.133 146 D CA -0.059 53.965 54.000 0.040 0.000 1.017 146 D CB 0.255 41.078 40.800 0.038 0.000 1.077 146 D HN 0.396 nan 8.370 nan 0.000 0.503 147 L N 2.346 123.611 121.223 0.070 0.000 2.034 147 L HA -0.188 4.042 4.340 -0.185 0.000 0.217 147 L C -0.441 176.478 176.870 0.082 0.000 1.077 147 L CA 1.410 56.303 54.840 0.089 0.000 0.769 147 L CB -1.739 40.400 42.059 0.134 0.000 0.890 147 L HN 0.324 nan 8.230 nan 0.000 0.435 148 P HA -0.182 nan 4.420 nan 0.000 0.216 148 P C 0.987 178.318 177.300 0.052 0.000 1.153 148 P CA 1.529 64.709 63.100 0.132 0.000 0.858 148 P CB -0.047 31.724 31.700 0.119 0.000 0.789 149 N N -1.484 117.222 118.700 0.011 0.000 2.313 149 N HA 0.051 4.680 4.740 -0.185 0.000 0.207 149 N C -0.007 175.481 175.510 -0.037 0.000 1.141 149 N CA -0.118 52.913 53.050 -0.033 0.000 0.830 149 N CB -0.578 37.927 38.487 0.030 0.000 1.008 149 N HN -0.075 nan 8.380 nan 0.000 0.481 150 L N 0.140 121.342 121.223 -0.035 0.000 2.466 150 L HA 0.416 4.645 4.340 -0.185 0.000 0.257 150 L C -0.643 176.157 176.870 -0.117 0.000 1.189 150 L CA 0.186 55.039 54.840 0.022 0.000 0.813 150 L CB 0.277 42.362 42.059 0.043 0.000 1.118 150 L HN -0.038 nan 8.230 nan 0.000 0.471 151 F N 0.524 120.398 119.950 -0.127 0.000 2.540 151 F HA 0.379 4.795 4.527 -0.185 0.000 0.317 151 F C 0.098 175.864 175.800 -0.057 0.000 1.104 151 F CA -0.476 57.420 58.000 -0.173 0.000 0.913 151 F CB 2.045 40.807 39.000 -0.397 0.000 1.170 151 F HN 0.272 nan 8.300 nan 0.000 0.450 152 S N 3.209 119.007 115.700 0.165 0.000 2.488 152 S HA 0.603 4.962 4.470 -0.185 0.000 0.310 152 S C -0.969 173.742 174.600 0.186 0.000 1.093 152 S CA -0.479 57.813 58.200 0.153 0.000 1.129 152 S CB -0.033 63.244 63.200 0.127 0.000 0.989 152 S HN 0.349 nan 8.310 nan 0.000 0.479 153 V N 4.770 124.759 119.914 0.126 0.000 2.509 153 V HA 0.388 4.397 4.120 -0.185 0.000 0.284 153 V C 0.690 176.812 176.094 0.046 0.000 1.047 153 V CA -0.600 61.745 62.300 0.074 0.000 0.952 153 V CB 1.686 33.543 31.823 0.057 0.000 0.988 153 V HN 0.739 nan 8.190 nan 0.000 0.469 154 T N 6.270 120.827 114.554 0.005 0.000 2.780 154 T HA 0.421 4.660 4.350 -0.185 0.000 0.294 154 T C 0.284 174.942 174.700 -0.071 0.000 0.949 154 T CA -0.181 61.898 62.100 -0.036 0.000 1.074 154 T CB 0.278 69.101 68.868 -0.075 0.000 0.910 154 T HN 0.430 nan 8.240 nan 0.000 0.501 155 L N 4.525 125.719 121.223 -0.047 0.000 2.598 155 L HA 0.356 4.586 4.340 -0.185 0.000 0.241 155 L C 2.019 178.846 176.870 -0.072 0.000 1.244 155 L CA -0.540 54.278 54.840 -0.038 0.000 1.198 155 L CB -0.398 41.661 42.059 0.001 0.000 1.448 155 L HN 0.684 nan 8.230 nan 0.000 0.406 156 R N 1.151 121.572 120.500 -0.132 0.000 2.248 156 R HA -0.269 3.960 4.340 -0.185 0.000 0.236 156 R C 0.943 177.085 176.300 -0.262 0.000 1.111 156 R CA 2.748 58.725 56.100 -0.205 0.000 0.894 156 R CB 0.026 30.213 30.300 -0.189 0.000 0.905 156 R HN 0.517 nan 8.270 nan 0.000 0.426 157 D N -1.032 119.307 120.400 -0.103 0.000 2.378 157 D HA 0.014 4.543 4.640 -0.185 0.000 0.227 157 D C 0.851 177.219 176.300 0.113 0.000 1.012 157 D CA 0.974 54.972 54.000 -0.004 0.000 0.905 157 D CB 0.284 41.181 40.800 0.161 0.000 0.895 157 D HN 0.455 nan 8.370 nan 0.000 0.532 158 A N -0.299 122.547 122.820 0.044 0.000 2.267 158 A HA 0.466 4.675 4.320 -0.185 0.000 0.213 158 A C 1.670 179.308 177.584 0.090 0.000 1.192 158 A CA 0.504 52.592 52.037 0.085 0.000 0.851 158 A CB -0.134 18.900 19.000 0.056 0.000 0.881 158 A HN 0.156 nan 8.150 nan 0.000 0.494 159 G N -0.287 108.539 108.800 0.044 0.000 2.314 159 G HA2 -0.216 3.633 3.960 -0.185 0.000 0.292 159 G HA3 -0.216 3.633 3.960 -0.185 0.000 0.292 159 G C -0.177 174.750 174.900 0.044 0.000 1.059 159 G CA 0.693 45.834 45.100 0.069 0.000 0.982 159 G HN 0.702 nan 8.290 nan 0.000 0.505 160 Q N -1.578 118.230 119.800 0.013 0.000 2.565 160 Q HA 0.754 4.983 4.340 -0.185 0.000 0.294 160 Q C -0.084 175.921 176.000 0.008 0.000 1.005 160 Q CA -0.880 54.936 55.803 0.021 0.000 0.771 160 Q CB 2.142 30.899 28.738 0.032 0.000 1.486 160 Q HN 0.797 nan 8.270 nan 0.000 0.422 161 I N -2.556 118.027 120.570 0.021 0.000 3.042 161 I HA 0.977 5.037 4.170 -0.185 0.000 0.310 161 I C -1.403 174.738 176.117 0.040 0.000 1.117 161 I CA -0.991 60.326 61.300 0.027 0.000 1.003 161 I CB 2.348 40.368 38.000 0.033 0.000 1.228 161 I HN 0.577 nan 8.210 nan 0.000 0.443 162 A N 4.681 127.532 122.820 0.051 0.000 2.356 162 A HA 0.798 5.007 4.320 -0.185 0.000 0.310 162 A C -1.040 176.591 177.584 0.078 0.000 1.075 162 A CA -0.591 51.482 52.037 0.060 0.000 0.746 162 A CB 1.210 20.245 19.000 0.058 0.000 1.221 162 A HN 0.761 nan 8.150 nan 0.000 0.443 163 L N 3.144 124.414 121.223 0.078 0.000 2.259 163 L HA 0.414 4.643 4.340 -0.185 0.000 0.288 163 L C -0.761 176.171 176.870 0.104 0.000 1.051 163 L CA -0.588 54.307 54.840 0.090 0.000 0.824 163 L CB 1.159 43.263 42.059 0.076 0.000 1.206 163 L HN 0.450 nan 8.230 nan 0.000 0.429 164 V N 1.865 121.859 119.914 0.133 0.000 2.398 164 V HA 0.159 4.168 4.120 -0.185 0.000 0.286 164 V C -0.127 176.075 176.094 0.179 0.000 1.026 164 V CA -0.738 61.651 62.300 0.149 0.000 0.868 164 V CB 1.904 33.825 31.823 0.163 0.000 0.982 164 V HN 0.602 nan 8.190 nan 0.000 0.443 165 D N 3.784 124.286 120.400 0.170 0.000 2.358 165 D HA 0.299 4.828 4.640 -0.185 0.000 0.258 165 D C 1.391 177.843 176.300 0.253 0.000 1.223 165 D CA 0.765 54.871 54.000 0.176 0.000 0.886 165 D CB 1.586 42.463 40.800 0.128 0.000 1.120 165 D HN 0.618 nan 8.370 nan 0.000 0.482 166 G N 3.505 112.479 108.800 0.290 0.000 2.469 166 G HA2 -0.298 3.551 3.960 -0.185 0.000 0.219 166 G HA3 -0.298 3.551 3.960 -0.185 0.000 0.219 166 G C 1.178 176.315 174.900 0.396 0.000 1.150 166 G CA 0.605 45.946 45.100 0.402 0.000 0.763 166 G HN 0.522 nan 8.290 nan 0.000 0.561 167 D N 0.043 120.583 120.400 0.234 0.000 2.183 167 D HA -0.034 4.495 4.640 -0.185 0.000 0.205 167 D C 2.969 179.339 176.300 0.116 0.000 0.962 167 D CA 1.366 55.462 54.000 0.161 0.000 0.849 167 D CB -0.141 40.723 40.800 0.106 0.000 0.978 167 D HN 0.469 nan 8.370 nan 0.000 0.488 168 S N -0.215 115.553 115.700 0.112 0.000 2.446 168 S HA 0.002 4.361 4.470 -0.185 0.000 0.225 168 S C 0.957 175.595 174.600 0.064 0.000 1.016 168 S CA 0.289 58.532 58.200 0.072 0.000 0.943 168 S CB 0.364 63.602 63.200 0.063 0.000 0.786 168 S HN -0.089 nan 8.310 nan 0.000 0.508 169 K N 0.111 120.582 120.400 0.118 0.000 3.339 169 K HA -0.086 4.123 4.320 -0.185 0.000 0.299 169 K C -0.728 175.913 176.600 0.068 0.000 1.270 169 K CA 0.956 57.294 56.287 0.085 0.000 0.875 169 K CB -2.009 30.453 32.500 -0.063 0.000 1.298 169 K HN 0.616 nan 8.250 nan 0.000 0.485 170 K N 0.003 120.455 120.400 0.086 0.000 2.156 170 K HA 0.509 4.719 4.320 -0.185 0.000 0.250 170 K C 0.131 176.780 176.600 0.081 0.000 0.955 170 K CA -0.898 55.428 56.287 0.064 0.000 0.855 170 K CB 1.436 33.965 32.500 0.047 0.000 1.101 170 K HN -0.009 nan 8.250 nan 0.000 0.434 171 I N 2.818 123.428 120.570 0.065 0.000 2.452 171 I HA -0.057 4.002 4.170 -0.185 0.000 0.287 171 I C 1.040 177.193 176.117 0.060 0.000 1.079 171 I CA -0.101 61.240 61.300 0.068 0.000 1.387 171 I CB 0.975 39.008 38.000 0.055 0.000 1.404 171 I HN 0.464 nan 8.210 nan 0.000 0.522 172 V N 5.105 125.059 119.914 0.067 0.000 2.992 172 V HA 0.068 4.077 4.120 -0.185 0.000 0.250 172 V C 0.437 176.562 176.094 0.052 0.000 1.090 172 V CA 0.901 63.236 62.300 0.059 0.000 1.101 172 V CB -0.486 31.376 31.823 0.065 0.000 0.743 172 V HN 0.779 nan 8.190 nan 0.000 0.468 173 K N -0.779 119.654 120.400 0.054 0.000 2.610 173 K HA 0.479 4.688 4.320 -0.185 0.000 0.267 173 K C -1.976 174.653 176.600 0.049 0.000 0.943 173 K CA -0.276 56.040 56.287 0.049 0.000 0.862 173 K CB 2.035 34.565 32.500 0.049 0.000 1.376 173 K HN -0.197 nan 8.250 nan 0.000 0.412 174 V N 5.135 125.076 119.914 0.044 0.000 2.409 174 V HA 0.583 4.592 4.120 -0.185 0.000 0.291 174 V C -0.375 175.744 176.094 0.041 0.000 1.020 174 V CA -0.629 61.697 62.300 0.043 0.000 0.848 174 V CB 1.227 33.074 31.823 0.040 0.000 0.990 174 V HN 0.618 nan 8.190 nan 0.000 0.430 175 I N 3.158 123.752 120.570 0.041 0.000 2.474 175 I HA 0.443 4.502 4.170 -0.185 0.000 0.294 175 I C -0.500 175.640 176.117 0.039 0.000 1.005 175 I CA -0.768 60.555 61.300 0.040 0.000 1.113 175 I CB 1.960 39.985 38.000 0.041 0.000 1.289 175 I HN 0.455 nan 8.210 nan 0.000 0.436 176 D N 4.748 125.172 120.400 0.040 0.000 2.348 176 D HA 0.263 4.792 4.640 -0.185 0.000 0.253 176 D C 0.421 176.746 176.300 0.042 0.000 1.161 176 D CA 0.356 54.382 54.000 0.043 0.000 0.876 176 D CB 1.459 42.285 40.800 0.044 0.000 1.160 176 D HN 0.715 nan 8.370 nan 0.000 0.459 177 T N -1.269 113.311 114.554 0.044 0.000 2.573 177 T HA 0.658 4.897 4.350 -0.185 0.000 0.259 177 T C 0.579 175.312 174.700 0.054 0.000 0.886 177 T CA -0.894 61.230 62.100 0.040 0.000 1.110 177 T CB 0.794 69.676 68.868 0.025 0.000 1.421 177 T HN 0.206 nan 8.240 nan 0.000 0.523 178 G N -0.713 108.116 108.800 0.047 0.000 2.562 178 G HA2 0.460 4.309 3.960 -0.185 0.000 0.275 178 G HA3 0.460 4.309 3.960 -0.185 0.000 0.275 178 G C -1.152 173.809 174.900 0.101 0.000 1.196 178 G CA -0.658 44.485 45.100 0.072 0.000 0.908 178 G HN 0.689 nan 8.290 nan 0.000 0.524 179 Y N 1.101 121.411 120.300 0.017 0.000 2.497 179 Y HA 0.328 4.768 4.550 -0.185 0.000 0.334 179 Y C 0.852 176.774 175.900 0.036 0.000 1.199 179 Y CA 0.166 58.284 58.100 0.030 0.000 1.425 179 Y CB 0.471 38.950 38.460 0.032 0.000 1.291 179 Y HN 1.231 nan 8.280 nan 0.000 0.562 180 A N 4.243 126.632 122.820 -0.718 0.000 1.797 180 A HA -0.148 4.061 4.320 -0.185 0.000 0.241 180 A C -0.237 177.241 177.584 -0.176 0.000 1.262 180 A CA 0.677 52.414 52.037 -0.500 0.000 0.738 180 A CB -2.185 16.490 19.000 -0.543 0.000 1.189 180 A HN 0.654 nan 8.150 nan 0.000 0.272 181 V N 3.408 123.245 119.914 -0.128 0.000 2.655 181 V HA 0.088 4.097 4.120 -0.185 0.000 0.300 181 V C 1.619 177.688 176.094 -0.042 0.000 1.044 181 V CA 1.014 63.285 62.300 -0.049 0.000 1.095 181 V CB 1.111 32.910 31.823 -0.040 0.000 0.952 181 V HN 0.940 nan 8.190 nan 0.000 0.485 182 H N 4.326 123.360 119.070 -0.061 0.000 2.370 182 H HA 0.346 4.791 4.556 -0.185 0.000 0.304 182 H C 0.589 175.916 175.328 -0.001 0.000 1.055 182 H CA 1.442 57.472 56.048 -0.030 0.000 1.373 182 H CB 0.446 30.180 29.762 -0.046 0.000 1.423 182 H HN 0.666 nan 8.280 nan 0.000 0.533 183 I N -3.278 117.307 120.570 0.025 0.000 3.191 183 I HA 0.560 4.619 4.170 -0.185 0.000 0.313 183 I C -0.964 174.878 176.117 -0.459 0.000 1.193 183 I CA -1.103 60.049 61.300 -0.246 0.000 0.968 183 I CB 2.676 40.517 38.000 -0.265 0.000 1.262 183 I HN -0.213 nan 8.210 nan 0.000 0.456 184 S N 1.382 116.443 115.700 -1.065 0.000 2.513 184 S HA 0.730 5.089 4.470 -0.185 0.000 0.299 184 S C -0.847 173.373 174.600 -0.633 0.000 1.087 184 S CA -0.747 57.064 58.200 -0.648 0.000 1.012 184 S CB 1.528 64.493 63.200 -0.391 0.000 1.044 184 S HN 0.454 nan 8.310 nan 0.000 0.485 185 R N 1.754 122.070 120.500 -0.306 0.000 2.651 185 R HA 0.491 4.721 4.340 -0.185 0.000 0.278 185 R C -1.193 175.047 176.300 -0.101 0.000 1.010 185 R CA -0.716 55.266 56.100 -0.197 0.000 0.896 185 R CB 1.497 31.699 30.300 -0.164 0.000 1.211 185 R HN 0.493 nan 8.270 nan 0.000 0.456 186 M N 1.020 120.583 119.600 -0.062 0.000 2.423 186 M HA 0.312 4.681 4.480 -0.185 0.000 0.335 186 M C 0.662 176.947 176.300 -0.025 0.000 1.177 186 M CA -0.616 54.663 55.300 -0.035 0.000 1.038 186 M CB 1.670 34.248 32.600 -0.037 0.000 1.641 186 M HN 0.678 nan 8.290 nan 0.000 0.455 187 S N 1.132 116.831 115.700 -0.002 0.000 2.603 187 S HA 0.444 4.804 4.470 -0.185 0.000 0.268 187 S C 1.171 175.757 174.600 -0.022 0.000 1.317 187 S CA -0.127 58.079 58.200 0.010 0.000 1.012 187 S CB 0.723 63.967 63.200 0.073 0.000 0.926 187 S HN 0.732 nan 8.310 nan 0.000 0.539 188 A N 1.804 124.614 122.820 -0.017 0.000 2.032 188 A HA -0.083 4.126 4.320 -0.185 0.000 0.221 188 A C 2.369 179.926 177.584 -0.045 0.000 1.165 188 A CA 1.987 54.001 52.037 -0.038 0.000 0.645 188 A CB -1.467 17.530 19.000 -0.004 0.000 0.807 188 A HN 1.368 nan 8.150 nan 0.000 0.453 189 S N -2.198 113.488 115.700 -0.024 0.000 2.496 189 S HA 0.347 4.706 4.470 -0.185 0.000 0.224 189 S C 1.509 176.100 174.600 -0.015 0.000 0.996 189 S CA 1.135 59.325 58.200 -0.016 0.000 0.927 189 S CB -0.338 62.837 63.200 -0.043 0.000 0.774 189 S HN 1.959 nan 8.310 nan 0.000 0.524 190 G N 1.705 110.480 108.800 -0.042 0.000 2.143 190 G HA2 -0.328 3.522 3.960 -0.185 0.000 0.249 190 G HA3 -0.328 3.522 3.960 -0.185 0.000 0.249 190 G C 0.732 175.592 174.900 -0.067 0.000 0.981 190 G CA 0.483 45.574 45.100 -0.016 0.000 0.665 190 G HN 0.630 nan 8.290 nan 0.000 0.528 191 R N -1.123 119.222 120.500 -0.259 0.000 2.123 191 R HA 0.292 4.522 4.340 -0.185 0.000 0.209 191 R C 0.276 176.206 176.300 -0.617 0.000 1.078 191 R CA 0.301 56.003 56.100 -0.663 0.000 1.028 191 R CB 0.171 29.668 30.300 -1.337 0.000 0.939 191 R HN 0.340 nan 8.270 nan 0.000 0.463 192 Y N 1.092 121.263 120.300 -0.214 0.000 2.320 192 Y HA 0.332 4.771 4.550 -0.185 0.000 0.334 192 Y C -0.075 175.771 175.900 -0.089 0.000 1.055 192 Y CA -0.701 57.314 58.100 -0.141 0.000 1.143 192 Y CB 1.411 39.790 38.460 -0.135 0.000 1.193 192 Y HN 0.017 nan 8.280 nan 0.000 0.477 193 L N 5.144 126.418 121.223 0.085 0.000 2.307 193 L HA 0.516 4.745 4.340 -0.185 0.000 0.282 193 L C -1.223 175.664 176.870 0.029 0.000 1.051 193 L CA -0.714 54.146 54.840 0.034 0.000 0.804 193 L CB 0.858 42.931 42.059 0.024 0.000 1.197 193 L HN 0.626 nan 8.230 nan 0.000 0.431 194 L N 6.259 127.470 121.223 -0.020 0.000 2.342 194 L HA 0.489 4.719 4.340 -0.185 0.000 0.276 194 L C -0.456 176.367 176.870 -0.079 0.000 0.997 194 L CA -0.724 54.090 54.840 -0.043 0.000 0.838 194 L CB 1.786 43.809 42.059 -0.061 0.000 1.224 194 L HN 0.365 nan 8.230 nan 0.000 0.416 195 V N 1.795 121.674 119.914 -0.057 0.000 2.715 195 V HA 0.703 4.713 4.120 -0.185 0.000 0.310 195 V C -0.611 175.451 176.094 -0.054 0.000 1.054 195 V CA -0.744 61.515 62.300 -0.069 0.000 0.928 195 V CB 2.455 34.256 31.823 -0.037 0.000 1.007 195 V HN 0.680 nan 8.190 nan 0.000 0.437 196 I N 2.481 123.016 120.570 -0.059 0.000 2.571 196 I HA 0.791 4.850 4.170 -0.185 0.000 0.289 196 I C 0.477 176.579 176.117 -0.025 0.000 1.115 196 I CA -0.297 60.976 61.300 -0.046 0.000 1.045 196 I CB 1.601 39.558 38.000 -0.070 0.000 1.238 196 I HN 1.006 nan 8.210 nan 0.000 0.424 197 G N 5.226 114.019 108.800 -0.012 0.000 2.562 197 G HA2 0.239 4.088 3.960 -0.185 0.000 0.275 197 G HA3 0.239 4.088 3.960 -0.185 0.000 0.275 197 G C 0.636 175.540 174.900 0.008 0.000 1.196 197 G CA -0.672 44.434 45.100 0.010 0.000 0.908 197 G HN 0.868 nan 8.290 nan 0.000 0.524 198 R N -0.972 119.555 120.500 0.046 0.000 2.285 198 R HA -0.014 4.215 4.340 -0.185 0.000 0.213 198 R C 0.624 176.928 176.300 0.006 0.000 1.068 198 R CA 1.439 57.555 56.100 0.026 0.000 1.004 198 R CB -0.058 30.304 30.300 0.105 0.000 0.873 198 R HN 0.456 nan 8.270 nan 0.000 0.467 199 D N 0.362 120.777 120.400 0.026 0.000 2.328 199 D HA 0.154 4.683 4.640 -0.185 0.000 0.226 199 D C 0.771 177.011 176.300 -0.100 0.000 1.066 199 D CA 0.333 54.323 54.000 -0.018 0.000 0.861 199 D CB 0.576 41.386 40.800 0.018 0.000 0.912 199 D HN 0.284 nan 8.370 nan 0.000 0.521 200 A N 0.039 122.803 122.820 -0.093 0.000 3.021 200 A HA -0.290 3.919 4.320 -0.185 0.000 0.257 200 A C 0.727 178.255 177.584 -0.093 0.000 1.277 200 A CA 0.826 52.789 52.037 -0.124 0.000 1.012 200 A CB -2.415 16.460 19.000 -0.209 0.000 1.147 200 A HN 0.472 nan 8.150 nan 0.000 0.861 201 R N 0.371 120.840 120.500 -0.051 0.000 2.234 201 R HA 0.617 4.846 4.340 -0.185 0.000 0.324 201 R C -0.382 175.917 176.300 -0.002 0.000 1.054 201 R CA -0.392 55.702 56.100 -0.010 0.000 0.912 201 R CB 0.181 30.490 30.300 0.015 0.000 1.030 201 R HN 0.510 nan 8.270 nan 0.000 0.455 202 I N 3.729 124.304 120.570 0.009 0.000 2.412 202 I HA 0.250 4.310 4.170 -0.185 0.000 0.296 202 I C -0.333 175.797 176.117 0.023 0.000 0.987 202 I CA -0.622 60.678 61.300 0.001 0.000 1.180 202 I CB 1.876 39.871 38.000 -0.010 0.000 1.340 202 I HN 0.502 nan 8.210 nan 0.000 0.455 203 D N 6.954 127.362 120.400 0.013 0.000 2.505 203 D HA 0.366 4.896 4.640 -0.185 0.000 0.249 203 D C -0.900 175.413 176.300 0.021 0.000 1.082 203 D CA -0.375 53.641 54.000 0.027 0.000 0.839 203 D CB 2.766 43.583 40.800 0.029 0.000 1.317 203 D HN 0.393 nan 8.370 nan 0.000 0.497 204 M N 3.654 123.273 119.600 0.031 0.000 2.129 204 M HA 0.444 4.813 4.480 -0.185 0.000 0.348 204 M C -1.395 174.957 176.300 0.086 0.000 1.116 204 M CA -0.407 54.915 55.300 0.036 0.000 1.022 204 M CB 0.769 33.359 32.600 -0.016 0.000 1.599 204 M HN 0.276 nan 8.290 nan 0.000 0.449 205 I N 3.867 124.507 120.570 0.117 0.000 2.406 205 I HA 0.273 4.332 4.170 -0.185 0.000 0.290 205 I C -0.650 175.551 176.117 0.140 0.000 0.999 205 I CA -0.794 60.574 61.300 0.114 0.000 1.124 205 I CB 1.744 39.785 38.000 0.067 0.000 1.289 205 I HN 0.566 nan 8.210 nan 0.000 0.441 206 D N 6.382 126.847 120.400 0.107 0.000 2.316 206 D HA 0.215 4.744 4.640 -0.185 0.000 0.245 206 D C 0.635 176.905 176.300 -0.050 0.000 1.171 206 D CA 0.042 54.007 54.000 -0.058 0.000 0.856 206 D CB 1.308 42.111 40.800 0.004 0.000 1.090 206 D HN 0.447 nan 8.370 nan 0.000 0.476 207 L N 3.029 124.180 121.223 -0.119 0.000 2.599 207 L HA 0.047 4.276 4.340 -0.185 0.000 0.230 207 L C 1.101 178.105 176.870 0.223 0.000 1.141 207 L CA -0.057 54.806 54.840 0.038 0.000 0.877 207 L CB 0.087 42.168 42.059 0.036 0.000 1.009 207 L HN 0.492 nan 8.230 nan 0.000 0.447 208 W N 0.476 121.707 121.300 -0.115 0.000 2.704 208 W HA 0.262 4.811 4.660 -0.185 0.000 0.266 208 W C 1.589 178.080 176.519 -0.046 0.000 1.266 208 W CA -0.708 56.587 57.345 -0.083 0.000 1.377 208 W CB -0.598 28.795 29.460 -0.111 0.000 1.082 208 W HN -0.069 nan 8.180 nan 0.000 0.608 209 A N 1.467 124.397 122.820 0.183 0.000 2.521 209 A HA -0.028 4.181 4.320 -0.185 0.000 0.237 209 A C 1.756 179.388 177.584 0.080 0.000 1.087 209 A CA 0.265 52.369 52.037 0.113 0.000 0.777 209 A CB 0.359 19.410 19.000 0.086 0.000 1.035 209 A HN 0.070 nan 8.150 nan 0.000 0.510 210 K N 0.219 120.653 120.400 0.056 0.000 2.097 210 K HA -0.170 4.039 4.320 -0.185 0.000 0.214 210 K C 0.317 176.941 176.600 0.041 0.000 1.052 210 K CA 1.858 58.168 56.287 0.038 0.000 0.932 210 K CB -0.189 32.330 32.500 0.031 0.000 0.716 210 K HN 0.798 nan 8.250 nan 0.000 0.455 211 E N -0.125 120.103 120.200 0.047 0.000 2.256 211 E HA 0.248 4.487 4.350 -0.185 0.000 0.268 211 E C -2.691 173.942 176.600 0.055 0.000 0.877 211 E CA -2.348 54.080 56.400 0.047 0.000 0.757 211 E CB 2.275 32.000 29.700 0.040 0.000 1.183 211 E HN -0.170 nan 8.360 nan 0.000 0.418 212 P HA -0.077 nan 4.420 nan 0.000 0.256 212 P C -0.842 176.491 177.300 0.054 0.000 1.189 212 P CA 0.695 63.831 63.100 0.059 0.000 0.808 212 P CB 0.078 31.812 31.700 0.058 0.000 0.793 213 T N 0.694 115.282 114.554 0.057 0.000 2.930 213 T HA 0.484 4.723 4.350 -0.185 0.000 0.290 213 T C -0.279 174.459 174.700 0.063 0.000 1.052 213 T CA -1.315 60.818 62.100 0.055 0.000 1.017 213 T CB 1.551 70.449 68.868 0.051 0.000 1.137 213 T HN 0.024 nan 8.240 nan 0.000 0.511 214 K N 1.140 121.574 120.400 0.057 0.000 2.322 214 K HA 0.381 4.590 4.320 -0.185 0.000 0.283 214 K C 0.980 177.616 176.600 0.060 0.000 1.042 214 K CA -0.432 55.891 56.287 0.060 0.000 0.958 214 K CB 1.119 33.647 32.500 0.047 0.000 0.984 214 K HN 0.550 nan 8.250 nan 0.000 0.473 215 V N -1.007 118.951 119.914 0.074 0.000 3.645 215 V HA 0.475 4.485 4.120 -0.185 0.000 0.275 215 V C 0.205 176.322 176.094 0.038 0.000 1.356 215 V CA 0.131 62.470 62.300 0.066 0.000 1.051 215 V CB 0.102 31.994 31.823 0.114 0.000 0.828 215 V HN 0.694 nan 8.190 nan 0.000 0.441 216 A N 0.776 123.622 122.820 0.042 0.000 2.583 216 A HA 0.761 4.970 4.320 -0.185 0.000 0.292 216 A C -1.053 176.578 177.584 0.079 0.000 1.045 216 A CA -0.012 52.060 52.037 0.058 0.000 0.672 216 A CB 1.350 20.406 19.000 0.094 0.000 1.283 216 A HN 0.772 nan 8.150 nan 0.000 0.419 217 E N 0.358 120.632 120.200 0.123 0.000 2.407 217 E HA 0.833 5.072 4.350 -0.185 0.000 0.279 217 E C -1.431 175.301 176.600 0.218 0.000 1.012 217 E CA -0.702 55.776 56.400 0.129 0.000 0.800 217 E CB 1.797 31.546 29.700 0.082 0.000 1.276 217 E HN 1.314 nan 8.360 nan 0.000 0.452 218 I N -0.127 120.549 120.570 0.177 0.000 3.099 218 I HA 0.409 4.468 4.170 -0.185 0.000 0.308 218 I C -2.132 174.074 176.117 0.148 0.000 1.405 218 I CA -0.802 60.628 61.300 0.216 0.000 0.953 218 I CB 2.279 40.404 38.000 0.207 0.000 1.324 218 I HN 0.666 nan 8.210 nan 0.000 0.495 219 K N 4.556 125.075 120.400 0.199 0.000 2.483 219 K HA 0.426 4.636 4.320 -0.185 0.000 0.256 219 K C -0.117 176.580 176.600 0.161 0.000 0.961 219 K CA -0.536 55.812 56.287 0.101 0.000 0.873 219 K CB 1.120 33.679 32.500 0.099 0.000 1.107 219 K HN 0.558 nan 8.250 nan 0.000 0.432 220 I N 0.335 120.906 120.570 0.002 0.000 3.861 220 I HA 0.429 4.489 4.170 -0.185 0.000 0.329 220 I C 0.345 176.391 176.117 -0.118 0.000 1.321 220 I CA -0.160 61.167 61.300 0.046 0.000 1.126 220 I CB 0.740 38.753 38.000 0.021 0.000 1.018 220 I HN 0.587 nan 8.210 nan 0.000 0.407 221 G N -0.120 108.336 108.800 -0.574 0.000 2.320 221 G HA2 0.319 4.168 3.960 -0.185 0.000 0.296 221 G HA3 0.319 4.168 3.960 -0.185 0.000 0.296 221 G C -0.486 173.974 174.900 -0.733 0.000 1.306 221 G CA -0.477 44.252 45.100 -0.618 0.000 0.836 221 G HN -0.035 nan 8.290 nan 0.000 0.517 222 I N 0.120 120.483 120.570 -0.346 0.000 2.703 222 I HA 0.300 4.359 4.170 -0.185 0.000 0.259 222 I C 0.849 176.915 176.117 -0.085 0.000 1.151 222 I CA 1.010 62.185 61.300 -0.210 0.000 1.470 222 I CB 0.329 38.366 38.000 0.061 0.000 1.112 222 I HN 0.612 nan 8.210 nan 0.000 0.437 223 E N -0.052 120.146 120.200 -0.003 0.000 2.343 223 E HA 0.737 4.977 4.350 -0.185 0.000 0.278 223 E C -1.374 175.213 176.600 -0.022 0.000 0.910 223 E CA -0.738 55.679 56.400 0.029 0.000 0.757 223 E CB 1.966 31.768 29.700 0.170 0.000 1.218 223 E HN 0.054 nan 8.360 nan 0.000 0.435 224 A N 2.836 125.565 122.820 -0.151 0.000 2.581 224 A HA 0.714 4.923 4.320 -0.185 0.000 0.290 224 A C -0.605 176.734 177.584 -0.407 0.000 1.119 224 A CA -0.586 51.312 52.037 -0.232 0.000 0.670 224 A CB 1.611 20.528 19.000 -0.138 0.000 1.280 224 A HN 0.558 nan 8.150 nan 0.000 0.425 225 R N -0.755 119.506 120.500 -0.399 0.000 2.725 225 R HA 0.197 4.426 4.340 -0.185 0.000 0.207 225 R C 0.070 176.222 176.300 -0.246 0.000 0.924 225 R CA 1.109 56.934 56.100 -0.457 0.000 1.098 225 R CB 0.147 30.040 30.300 -0.679 0.000 1.602 225 R HN 0.875 nan 8.270 nan 0.000 0.615 226 S N 0.200 115.789 115.700 -0.185 0.000 2.568 226 S HA 0.740 5.100 4.470 -0.185 0.000 0.302 226 S C -0.436 174.072 174.600 -0.153 0.000 1.082 226 S CA -0.714 57.396 58.200 -0.151 0.000 1.009 226 S CB 2.811 65.925 63.200 -0.143 0.000 1.069 226 S HN -0.055 nan 8.310 nan 0.000 0.500 227 V N 0.504 120.319 119.914 -0.165 0.000 3.087 227 V HA 0.909 4.918 4.120 -0.185 0.000 0.306 227 V C -1.807 174.170 176.094 -0.195 0.000 1.187 227 V CA -0.347 61.845 62.300 -0.179 0.000 0.999 227 V CB 2.285 34.021 31.823 -0.145 0.000 1.049 227 V HN 1.182 nan 8.190 nan 0.000 0.431 228 E N 2.465 122.526 120.200 -0.231 0.000 2.401 228 E HA 0.667 4.906 4.350 -0.185 0.000 0.280 228 E C -1.791 174.733 176.600 -0.127 0.000 1.039 228 E CA -0.226 56.065 56.400 -0.181 0.000 0.814 228 E CB 2.286 31.859 29.700 -0.211 0.000 1.275 228 E HN 0.792 nan 8.360 nan 0.000 0.448 229 S N 0.632 116.373 115.700 0.069 0.000 2.568 229 S HA 0.653 5.012 4.470 -0.185 0.000 0.302 229 S C -0.975 173.846 174.600 0.368 0.000 1.082 229 S CA -0.220 58.083 58.200 0.171 0.000 1.009 229 S CB 0.740 63.974 63.200 0.058 0.000 1.069 229 S HN 0.673 nan 8.310 nan 0.000 0.500 230 S N 2.885 118.738 115.700 0.255 0.000 2.510 230 S HA 0.358 4.717 4.470 -0.185 0.000 0.279 230 S C 0.209 174.823 174.600 0.022 0.000 1.284 230 S CA -0.394 57.761 58.200 -0.075 0.000 1.059 230 S CB 0.618 63.593 63.200 -0.375 0.000 0.901 230 S HN 0.769 nan 8.310 nan 0.000 0.491 231 K N 1.155 121.555 120.400 -0.001 0.000 2.402 231 K HA 0.189 4.399 4.320 -0.185 0.000 0.204 231 K C -0.274 176.329 176.600 0.005 0.000 1.056 231 K CA -0.350 55.916 56.287 -0.036 0.000 1.069 231 K CB 0.252 32.646 32.500 -0.177 0.000 0.888 231 K HN 0.623 nan 8.250 nan 0.000 0.546 232 F N 3.683 123.587 119.950 -0.077 0.000 2.572 232 F HA 0.028 4.443 4.527 -0.186 0.000 0.370 232 F C 0.690 176.567 175.800 0.128 0.000 1.103 232 F CA -0.547 57.429 58.000 -0.039 0.000 1.286 232 F CB 0.439 39.350 39.000 -0.148 0.000 1.105 232 F HN -0.213 nan 8.300 nan 0.000 0.583 233 K N 3.988 124.042 120.400 -0.577 0.000 2.504 233 K HA 0.256 4.465 4.320 -0.185 0.000 0.278 233 K C 0.959 177.443 176.600 -0.194 0.000 1.025 233 K CA 1.173 57.232 56.287 -0.380 0.000 1.093 233 K CB -0.276 31.948 32.500 -0.460 0.000 0.873 233 K HN 1.022 nan 8.250 nan 0.000 0.483 234 G N 3.635 112.405 108.800 -0.049 0.000 2.175 234 G HA2 -0.257 3.592 3.960 -0.185 0.000 0.244 234 G HA3 -0.257 3.592 3.960 -0.185 0.000 0.244 234 G C -0.143 174.662 174.900 -0.160 0.000 0.982 234 G CA 0.242 45.297 45.100 -0.076 0.000 0.641 234 G HN 0.676 nan 8.290 nan 0.000 0.527 235 Y N 1.103 121.414 120.300 0.020 0.000 2.721 235 Y HA 0.355 4.794 4.550 -0.184 0.000 0.251 235 Y C 0.859 176.739 175.900 -0.033 0.000 1.136 235 Y CA -0.905 57.221 58.100 0.044 0.000 1.142 235 Y CB 0.461 39.057 38.460 0.226 0.000 1.212 235 Y HN 0.316 nan 8.280 nan 0.000 0.565 236 E N 1.463 121.694 120.200 0.051 0.000 2.480 236 E HA -0.055 4.184 4.350 -0.185 0.000 0.258 236 E C -0.304 176.277 176.600 -0.033 0.000 0.984 236 E CA 0.606 57.013 56.400 0.011 0.000 0.930 236 E CB 0.227 29.927 29.700 -0.002 0.000 0.936 236 E HN 0.323 nan 8.360 nan 0.000 0.466 237 D N 2.023 122.402 120.400 -0.035 0.000 2.882 237 D HA -0.230 4.299 4.640 -0.185 0.000 0.229 237 D C 0.797 176.998 176.300 -0.165 0.000 1.167 237 D CA 0.608 54.560 54.000 -0.079 0.000 0.759 237 D CB -0.477 40.289 40.800 -0.055 0.000 1.088 237 D HN 0.405 nan 8.370 nan 0.000 0.425 238 R N -0.993 119.383 120.500 -0.206 0.000 2.055 238 R HA 0.069 4.298 4.340 -0.185 0.000 0.226 238 R C 0.509 176.385 176.300 -0.706 0.000 1.135 238 R CA 1.328 57.140 56.100 -0.481 0.000 0.959 238 R CB 0.065 30.078 30.300 -0.479 0.000 0.854 238 R HN 0.355 nan 8.270 nan 0.000 0.431 239 Y N -1.498 118.741 120.300 -0.100 0.000 2.581 239 Y HA 0.386 4.825 4.550 -0.185 0.000 0.345 239 Y C -0.257 175.650 175.900 0.013 0.000 1.036 239 Y CA -0.861 57.199 58.100 -0.065 0.000 1.042 239 Y CB 2.065 40.471 38.460 -0.091 0.000 1.289 239 Y HN -0.281 nan 8.280 nan 0.000 0.471 240 T N 3.219 117.848 114.554 0.126 0.000 2.886 240 T HA 0.613 4.853 4.350 -0.185 0.000 0.292 240 T C -1.233 173.347 174.700 -0.200 0.000 1.012 240 T CA -0.508 61.563 62.100 -0.049 0.000 0.982 240 T CB 1.331 70.153 68.868 -0.076 0.000 1.018 240 T HN 0.578 nan 8.240 nan 0.000 0.451 241 I N 1.948 122.220 120.570 -0.498 0.000 2.846 241 I HA 0.852 4.912 4.170 -0.185 0.000 0.307 241 I C -1.264 174.638 176.117 -0.358 0.000 1.053 241 I CA -0.922 60.061 61.300 -0.529 0.000 1.050 241 I CB 1.509 38.860 38.000 -1.081 0.000 1.239 241 I HN 0.777 nan 8.210 nan 0.000 0.439 242 A N 4.017 126.712 122.820 -0.208 0.000 2.488 242 A HA 0.752 4.961 4.320 -0.185 0.000 0.298 242 A C -0.821 176.728 177.584 -0.057 0.000 1.044 242 A CA -0.366 51.585 52.037 -0.143 0.000 0.693 242 A CB 1.461 20.400 19.000 -0.102 0.000 1.272 242 A HN 0.840 nan 8.150 nan 0.000 0.402 243 G N 0.316 109.078 108.800 -0.063 0.000 2.379 243 G HA2 0.732 4.582 3.960 -0.185 0.000 0.327 243 G HA3 0.732 4.582 3.960 -0.185 0.000 0.327 243 G C -0.179 174.738 174.900 0.027 0.000 1.145 243 G CA 0.221 45.332 45.100 0.018 0.000 0.905 243 G HN 1.583 nan 8.290 nan 0.000 0.466 244 A N 1.531 124.397 122.820 0.078 0.000 2.337 244 A HA 0.677 4.886 4.320 -0.185 0.000 0.331 244 A C 0.062 177.797 177.584 0.253 0.000 1.137 244 A CA -0.645 51.444 52.037 0.086 0.000 0.807 244 A CB 1.133 20.142 19.000 0.016 0.000 1.250 244 A HN 0.661 nan 8.150 nan 0.000 0.468 245 Y N 0.060 120.390 120.300 0.050 0.000 2.231 245 Y HA 0.113 4.551 4.550 -0.185 0.000 0.294 245 Y C 0.682 176.719 175.900 0.229 0.000 1.120 245 Y CA 0.460 58.635 58.100 0.125 0.000 1.141 245 Y CB 0.212 38.755 38.460 0.140 0.000 1.022 245 Y HN 0.682 nan 8.280 nan 0.000 0.523 246 W N 1.732 123.150 121.300 0.198 0.000 2.900 246 W HA 0.323 4.872 4.660 -0.185 0.000 0.336 246 W C -3.154 173.411 176.519 0.076 0.000 1.064 246 W CA -2.198 55.222 57.345 0.124 0.000 1.237 246 W CB 2.079 31.617 29.460 0.129 0.000 1.391 246 W HN -0.130 nan 8.180 nan 0.000 0.468 247 P HA 0.216 nan 4.420 nan 0.000 0.274 247 P C -2.593 174.396 177.300 -0.518 0.000 1.256 247 P CA -1.053 61.268 63.100 -1.298 0.000 0.795 247 P CB 0.382 31.502 31.700 -0.967 0.000 1.038 248 P HA 0.087 nan 4.420 nan 0.000 0.268 248 P C -0.781 176.430 177.300 -0.148 0.000 1.282 248 P CA 0.559 63.563 63.100 -0.159 0.000 0.880 248 P CB -0.260 31.373 31.700 -0.112 0.000 0.971 249 Q N 2.810 122.566 119.800 -0.073 0.000 2.874 249 Q HA 0.621 4.850 4.340 -0.185 0.000 0.303 249 Q C -1.627 174.397 176.000 0.039 0.000 0.876 249 Q CA -1.001 54.745 55.803 -0.095 0.000 0.765 249 Q CB 1.003 29.639 28.738 -0.170 0.000 1.478 249 Q HN 0.239 nan 8.270 nan 0.000 0.434 250 F N -1.265 118.642 119.950 -0.071 0.000 2.601 250 F HA 0.975 5.392 4.527 -0.184 0.000 0.309 250 F C -1.525 174.224 175.800 -0.085 0.000 1.089 250 F CA -0.808 57.140 58.000 -0.085 0.000 0.940 250 F CB 1.829 40.768 39.000 -0.103 0.000 1.273 250 F HN 0.834 nan 8.300 nan 0.000 0.450 251 A N 3.421 126.325 122.820 0.141 0.000 2.365 251 A HA 0.843 5.052 4.320 -0.185 0.000 0.318 251 A C -1.224 176.389 177.584 0.049 0.000 1.091 251 A CA -0.843 51.215 52.037 0.036 0.000 0.763 251 A CB 1.072 20.067 19.000 -0.008 0.000 1.248 251 A HN 0.816 nan 8.150 nan 0.000 0.442 252 I N 2.270 122.858 120.570 0.030 0.000 2.354 252 I HA 0.449 4.508 4.170 -0.185 0.000 0.292 252 I C -0.255 175.854 176.117 -0.013 0.000 0.989 252 I CA -0.024 61.283 61.300 0.010 0.000 1.188 252 I CB 1.659 39.680 38.000 0.035 0.000 1.342 252 I HN 0.684 nan 8.210 nan 0.000 0.457 253 M N 3.900 123.501 119.600 0.001 0.000 2.727 253 M HA 0.372 4.741 4.480 -0.185 0.000 0.300 253 M C -0.529 175.806 176.300 0.058 0.000 1.246 253 M CA -0.846 54.434 55.300 -0.032 0.000 0.835 253 M CB 1.685 34.222 32.600 -0.105 0.000 1.755 253 M HN 0.384 nan 8.290 nan 0.000 0.473 254 D N 0.724 121.111 120.400 -0.023 0.000 2.425 254 D HA 0.076 4.605 4.640 -0.185 0.000 0.247 254 D C 0.648 176.897 176.300 -0.085 0.000 1.147 254 D CA 0.433 54.411 54.000 -0.038 0.000 0.879 254 D CB 1.415 42.170 40.800 -0.074 0.000 1.179 254 D HN 0.838 nan 8.370 nan 0.000 0.456 255 G N 3.018 111.733 108.800 -0.141 0.000 3.026 255 G HA2 -0.122 3.727 3.960 -0.185 0.000 0.208 255 G HA3 -0.122 3.727 3.960 -0.185 0.000 0.208 255 G C 1.157 175.909 174.900 -0.246 0.000 1.169 255 G CA 0.115 45.116 45.100 -0.164 0.000 0.788 255 G HN 0.478 nan 8.290 nan 0.000 0.533 256 E N -0.368 119.703 120.200 -0.216 0.000 2.332 256 E HA 0.020 4.259 4.350 -0.185 0.000 0.202 256 E C 2.285 178.780 176.600 -0.175 0.000 0.877 256 E CA 1.185 57.433 56.400 -0.253 0.000 0.979 256 E CB 0.442 30.049 29.700 -0.156 0.000 0.969 256 E HN 0.256 nan 8.360 nan 0.000 0.495 257 T N -2.281 112.244 114.554 -0.049 0.000 3.043 257 T HA 0.253 4.492 4.350 -0.185 0.000 0.272 257 T C 0.757 175.595 174.700 0.230 0.000 0.990 257 T CA -0.029 62.139 62.100 0.113 0.000 0.897 257 T CB 0.079 69.090 68.868 0.239 0.000 1.111 257 T HN 0.168 nan 8.240 nan 0.000 0.529 258 L N 0.673 121.914 121.223 0.030 0.000 4.040 258 L HA -0.152 4.077 4.340 -0.185 0.000 0.410 258 L C 0.279 176.940 176.870 -0.348 0.000 1.187 258 L CA 0.478 55.291 54.840 -0.045 0.000 0.956 258 L CB -1.651 40.450 42.059 0.069 0.000 2.022 258 L HN 0.603 nan 8.230 nan 0.000 0.897 259 E N 3.289 123.210 120.200 -0.464 0.000 2.324 259 E HA 0.169 4.408 4.350 -0.185 0.000 0.271 259 E C -1.915 174.299 176.600 -0.644 0.000 1.028 259 E CA -1.622 54.127 56.400 -1.085 0.000 0.890 259 E CB 0.870 30.147 29.700 -0.705 0.000 1.004 259 E HN 0.071 nan 8.360 nan 0.000 0.431 260 P HA -0.014 nan 4.420 nan 0.000 0.271 260 P C -0.582 176.576 177.300 -0.237 0.000 1.216 260 P CA -0.013 62.891 63.100 -0.328 0.000 0.771 260 P CB 1.235 32.776 31.700 -0.266 0.000 0.864 261 K N 1.351 121.669 120.400 -0.137 0.000 2.418 261 K HA 0.192 4.401 4.320 -0.185 0.000 0.208 261 K C 0.703 177.259 176.600 -0.074 0.000 1.261 261 K CA 0.786 57.022 56.287 -0.085 0.000 0.874 261 K CB 0.169 32.654 32.500 -0.025 0.000 1.451 261 K HN 0.466 nan 8.250 nan 0.000 0.466 262 Q N 0.458 120.216 119.800 -0.070 0.000 2.375 262 Q HA 0.533 4.763 4.340 -0.185 0.000 0.271 262 Q C -0.766 175.167 176.000 -0.111 0.000 1.074 262 Q CA -0.398 55.356 55.803 -0.081 0.000 0.808 262 Q CB 2.797 31.498 28.738 -0.062 0.000 1.327 262 Q HN 0.135 nan 8.270 nan 0.000 0.441 263 I N 1.270 121.745 120.570 -0.157 0.000 2.466 263 I HA 0.487 4.546 4.170 -0.185 0.000 0.289 263 I C -0.683 175.237 176.117 -0.328 0.000 1.026 263 I CA -1.002 60.169 61.300 -0.216 0.000 1.078 263 I CB 2.184 40.096 38.000 -0.145 0.000 1.249 263 I HN 0.120 nan 8.210 nan 0.000 0.429 264 V N 4.307 123.863 119.914 -0.597 0.000 2.531 264 V HA 0.323 4.332 4.120 -0.185 0.000 0.301 264 V C 0.104 175.845 176.094 -0.588 0.000 1.034 264 V CA -0.604 61.289 62.300 -0.679 0.000 0.865 264 V CB 1.969 33.150 31.823 -1.069 0.000 0.995 264 V HN 0.806 nan 8.190 nan 0.000 0.424 265 S N 2.672 118.182 115.700 -0.316 0.000 2.565 265 S HA 0.242 4.601 4.470 -0.185 0.000 0.276 265 S C 1.078 175.598 174.600 -0.133 0.000 1.326 265 S CA 0.318 58.398 58.200 -0.199 0.000 1.045 265 S CB 1.019 64.146 63.200 -0.122 0.000 0.918 265 S HN 1.047 nan 8.310 nan 0.000 0.505 266 T N 1.911 116.420 114.554 -0.076 0.000 3.134 266 T HA 0.334 4.573 4.350 -0.185 0.000 0.260 266 T C 0.358 175.045 174.700 -0.021 0.000 1.027 266 T CA -0.418 61.677 62.100 -0.007 0.000 0.913 266 T CB -0.162 68.732 68.868 0.045 0.000 1.046 266 T HN 0.567 nan 8.240 nan 0.000 0.553 267 R N 1.214 121.706 120.500 -0.014 0.000 2.421 267 R HA 0.563 4.792 4.340 -0.185 0.000 0.305 267 R C 0.741 177.085 176.300 0.073 0.000 1.039 267 R CA 0.502 56.610 56.100 0.015 0.000 1.003 267 R CB 0.485 30.852 30.300 0.111 0.000 0.959 267 R HN 0.561 nan 8.270 nan 0.000 0.427 268 G N 1.781 110.574 108.800 -0.012 0.000 2.570 268 G HA2 0.273 4.123 3.960 -0.185 0.000 0.310 268 G HA3 0.273 4.123 3.960 -0.185 0.000 0.310 268 G C -1.324 173.594 174.900 0.031 0.000 1.266 268 G CA -0.891 44.259 45.100 0.082 0.000 0.825 268 G HN 0.209 nan 8.290 nan 0.000 0.483 269 M N 1.952 121.600 119.600 0.080 0.000 2.235 269 M HA 0.356 4.725 4.480 -0.185 0.000 0.351 269 M C 1.046 177.352 176.300 0.009 0.000 1.178 269 M CA -0.586 54.753 55.300 0.064 0.000 1.143 269 M CB 0.450 33.093 32.600 0.072 0.000 1.530 269 M HN 0.778 nan 8.290 nan 0.000 0.461 270 T N -1.206 113.352 114.554 0.005 0.000 2.788 270 T HA 0.308 4.547 4.350 -0.185 0.000 0.287 270 T C 1.026 175.712 174.700 -0.024 0.000 1.007 270 T CA -0.773 61.312 62.100 -0.026 0.000 1.005 270 T CB 1.273 70.134 68.868 -0.012 0.000 1.012 270 T HN 0.485 nan 8.240 nan 0.000 0.530 271 V N 0.974 120.861 119.914 -0.043 0.000 2.599 271 V HA 0.000 4.009 4.120 -0.185 0.000 0.245 271 V C 2.052 178.134 176.094 -0.020 0.000 1.046 271 V CA 2.010 64.291 62.300 -0.032 0.000 1.065 271 V CB -0.709 31.088 31.823 -0.043 0.000 0.703 271 V HN 1.033 nan 8.190 nan 0.000 0.464 272 D N 0.365 120.751 120.400 -0.024 0.000 2.087 272 D HA -0.170 4.359 4.640 -0.185 0.000 0.201 272 D C 1.992 178.293 176.300 0.002 0.000 0.980 272 D CA 2.450 56.446 54.000 -0.008 0.000 0.849 272 D CB -1.324 39.474 40.800 -0.003 0.000 1.001 272 D HN 0.526 nan 8.370 nan 0.000 0.452 273 T N -4.046 110.511 114.554 0.006 0.000 3.067 273 T HA 0.059 4.298 4.350 -0.185 0.000 0.257 273 T C 0.833 175.541 174.700 0.014 0.000 1.105 273 T CA 0.414 62.521 62.100 0.012 0.000 1.104 273 T CB -0.461 68.417 68.868 0.015 0.000 0.925 273 T HN 0.294 nan 8.240 nan 0.000 0.498 274 Q N 1.663 121.470 119.800 0.013 0.000 2.478 274 Q HA -0.151 4.078 4.340 -0.185 0.000 0.286 274 Q C -0.232 175.791 176.000 0.037 0.000 1.299 274 Q CA 0.743 56.558 55.803 0.021 0.000 0.826 274 Q CB -2.062 26.685 28.738 0.016 0.000 1.199 274 Q HN 0.909 nan 8.270 nan 0.000 0.451 275 T N -3.749 110.831 114.554 0.044 0.000 2.938 275 T HA 0.531 4.770 4.350 -0.185 0.000 0.285 275 T C -0.527 174.237 174.700 0.107 0.000 1.028 275 T CA -0.873 61.268 62.100 0.068 0.000 1.005 275 T CB 1.186 70.081 68.868 0.045 0.000 1.157 275 T HN 0.238 nan 8.240 nan 0.000 0.550 276 Y N 1.618 121.927 120.300 0.015 0.000 2.377 276 Y HA 0.367 4.807 4.550 -0.185 0.000 0.330 276 Y C 0.139 176.069 175.900 0.050 0.000 1.108 276 Y CA -0.358 57.763 58.100 0.035 0.000 1.308 276 Y CB 0.223 38.696 38.460 0.022 0.000 1.216 276 Y HN 0.771 nan 8.280 nan 0.000 0.518 277 H N 8.077 126.698 119.070 -0.748 0.000 2.505 277 H HA 0.338 4.783 4.556 -0.185 0.000 0.338 277 H C -2.303 172.533 175.328 -0.819 0.000 1.057 277 H CA -2.646 53.068 56.048 -0.556 0.000 1.202 277 H CB 2.353 31.942 29.762 -0.288 0.000 1.466 277 H HN 0.474 nan 8.280 nan 0.000 0.499 278 P HA 0.082 nan 4.420 nan 0.000 0.245 278 P C -0.059 177.385 177.300 0.240 0.000 1.206 278 P CA 0.607 63.710 63.100 0.005 0.000 0.781 278 P CB 0.663 32.454 31.700 0.151 0.000 0.994 279 E N -0.116 120.300 120.200 0.360 0.000 4.139 279 E HA 0.218 4.457 4.350 -0.185 0.000 0.227 279 E C -2.630 173.952 176.600 -0.030 0.000 1.187 279 E CA -1.786 54.776 56.400 0.271 0.000 1.324 279 E CB 0.664 30.594 29.700 0.384 0.000 1.207 279 E HN 0.014 nan 8.360 nan 0.000 0.422 280 P HA 0.178 nan 4.420 nan 0.000 0.266 280 P C -0.955 176.269 177.300 -0.128 0.000 1.586 280 P CA -0.290 62.653 63.100 -0.261 0.000 1.088 280 P CB 0.143 31.699 31.700 -0.240 0.000 1.584 281 R N 1.690 122.100 120.500 -0.150 0.000 2.570 281 R HA 0.216 4.446 4.340 -0.185 0.000 0.277 281 R C 0.048 176.324 176.300 -0.041 0.000 1.039 281 R CA -0.422 55.593 56.100 -0.143 0.000 1.065 281 R CB 0.208 30.174 30.300 -0.557 0.000 0.964 281 R HN 0.196 nan 8.270 nan 0.000 0.428 282 V N 3.028 123.002 119.914 0.101 0.000 2.583 282 V HA 0.313 4.322 4.120 -0.185 0.000 0.287 282 V C 0.693 176.904 176.094 0.196 0.000 1.051 282 V CA 0.288 62.655 62.300 0.111 0.000 1.010 282 V CB 1.020 32.911 31.823 0.115 0.000 0.988 282 V HN 1.026 nan 8.190 nan 0.000 0.478 283 A N 4.443 127.328 122.820 0.108 0.000 3.533 283 A HA 0.920 5.129 4.320 -0.185 0.000 0.189 283 A C 0.836 178.403 177.584 -0.027 0.000 1.339 283 A CA 0.156 52.253 52.037 0.100 0.000 1.552 283 A CB -0.443 18.620 19.000 0.105 0.000 1.591 283 A HN 1.127 nan 8.150 nan 0.000 0.603 284 A N -0.545 122.243 122.820 -0.054 0.000 2.507 284 A HA 0.489 4.698 4.320 -0.185 0.000 0.235 284 A C -0.294 177.221 177.584 -0.115 0.000 1.070 284 A CA 0.637 52.640 52.037 -0.058 0.000 0.768 284 A CB -0.568 18.462 19.000 0.050 0.000 1.011 284 A HN 0.574 nan 8.150 nan 0.000 0.502 285 I N 1.278 121.744 120.570 -0.173 0.000 2.607 285 I HA 0.462 4.521 4.170 -0.185 0.000 0.290 285 I C -0.834 175.118 176.117 -0.275 0.000 1.129 285 I CA -0.163 60.978 61.300 -0.265 0.000 1.042 285 I CB 1.961 39.794 38.000 -0.280 0.000 1.242 285 I HN 0.637 nan 8.210 nan 0.000 0.421 286 I N 4.400 124.739 120.570 -0.384 0.000 2.569 286 I HA 0.648 4.707 4.170 -0.185 0.000 0.290 286 I C -0.226 175.814 176.117 -0.129 0.000 1.088 286 I CA -0.442 60.641 61.300 -0.361 0.000 1.047 286 I CB 1.844 39.346 38.000 -0.830 0.000 1.237 286 I HN 0.711 nan 8.210 nan 0.000 0.421 287 A N 5.063 127.936 122.820 0.087 0.000 2.409 287 A HA 0.466 4.675 4.320 -0.185 0.000 0.262 287 A C 0.035 177.711 177.584 0.152 0.000 1.113 287 A CA -0.075 52.050 52.037 0.146 0.000 0.790 287 A CB 0.635 19.712 19.000 0.128 0.000 1.046 287 A HN 0.696 nan 8.150 nan 0.000 0.496 288 S N 1.000 116.734 115.700 0.057 0.000 2.565 288 S HA 0.206 4.565 4.470 -0.185 0.000 0.276 288 S C 0.666 175.222 174.600 -0.073 0.000 1.326 288 S CA -0.412 57.862 58.200 0.122 0.000 1.045 288 S CB 0.070 63.263 63.200 -0.011 0.000 0.918 288 S HN 0.710 nan 8.310 nan 0.000 0.505 289 H N 2.481 121.567 119.070 0.026 0.000 2.622 289 H HA 0.221 4.666 4.556 -0.184 0.000 0.269 289 H C 0.853 176.238 175.328 0.095 0.000 0.977 289 H CA 0.030 56.109 56.048 0.052 0.000 1.179 289 H CB 0.607 30.294 29.762 -0.125 0.000 1.458 289 H HN 0.653 nan 8.280 nan 0.000 0.531 290 E N 0.220 120.407 120.200 -0.023 0.000 2.307 290 E HA 0.072 4.311 4.350 -0.185 0.000 0.195 290 E C 0.284 176.424 176.600 -0.765 0.000 0.975 290 E CA 0.583 56.814 56.400 -0.282 0.000 0.878 290 E CB 0.793 30.263 29.700 -0.383 0.000 0.845 290 E HN 0.478 nan 8.360 nan 0.000 0.488 291 H N -1.001 117.722 119.070 -0.579 0.000 3.008 291 H HA 0.274 4.718 4.556 -0.186 0.000 0.354 291 H C -2.448 172.009 175.328 -1.453 0.000 1.252 291 H CA -2.092 53.303 56.048 -1.090 0.000 1.117 291 H CB 1.633 31.041 29.762 -0.590 0.000 1.857 291 H HN -0.237 nan 8.280 nan 0.000 0.547 292 P HA 0.165 nan 4.420 nan 0.000 0.230 292 P C -0.782 175.538 177.300 -1.632 0.000 1.791 292 P CA 0.304 62.507 63.100 -1.495 0.000 1.020 292 P CB -0.103 30.815 31.700 -1.304 0.000 1.977 293 E N 0.201 119.748 120.200 -1.089 0.000 2.429 293 E HA 0.553 4.792 4.350 -0.185 0.000 0.276 293 E C -0.987 175.353 176.600 -0.433 0.000 0.953 293 E CA -0.789 55.163 56.400 -0.747 0.000 0.787 293 E CB 1.237 30.682 29.700 -0.425 0.000 1.307 293 E HN -0.044 nan 8.360 nan 0.000 0.458 294 F N 0.941 120.834 119.950 -0.096 0.000 2.450 294 F HA 0.470 4.886 4.527 -0.185 0.000 0.332 294 F C 0.004 175.658 175.800 -0.244 0.000 1.093 294 F CA -0.814 57.115 58.000 -0.119 0.000 1.003 294 F CB 1.078 39.998 39.000 -0.133 0.000 1.151 294 F HN 0.225 nan 8.300 nan 0.000 0.474 295 I N 4.223 124.728 120.570 -0.109 0.000 2.337 295 I HA 0.294 4.353 4.170 -0.185 0.000 0.285 295 I C -0.927 174.972 176.117 -0.363 0.000 1.041 295 I CA -0.647 60.479 61.300 -0.290 0.000 1.199 295 I CB 0.877 38.598 38.000 -0.465 0.000 1.370 295 I HN 0.128 nan 8.210 nan 0.000 0.470 296 V N 5.703 125.429 119.914 -0.314 0.000 2.481 296 V HA 0.297 4.306 4.120 -0.185 0.000 0.286 296 V C 0.088 176.064 176.094 -0.196 0.000 1.042 296 V CA -0.663 61.445 62.300 -0.319 0.000 0.928 296 V CB 1.540 33.065 31.823 -0.498 0.000 0.986 296 V HN 0.583 nan 8.190 nan 0.000 0.462 297 N N 2.912 121.534 118.700 -0.129 0.000 2.437 297 N HA 0.416 5.045 4.740 -0.185 0.000 0.259 297 N C -0.755 174.739 175.510 -0.026 0.000 0.983 297 N CA -0.212 52.818 53.050 -0.035 0.000 0.937 297 N CB 1.773 40.284 38.487 0.040 0.000 1.122 297 N HN 0.430 nan 8.380 nan 0.000 0.499 298 V N 3.727 123.621 119.914 -0.034 0.000 2.348 298 V HA 0.166 4.175 4.120 -0.185 0.000 0.270 298 V C 1.618 177.664 176.094 -0.080 0.000 1.037 298 V CA -0.572 61.701 62.300 -0.046 0.000 0.872 298 V CB 1.191 32.986 31.823 -0.047 0.000 1.002 298 V HN 0.646 nan 8.190 nan 0.000 0.464 299 K N 3.766 124.119 120.400 -0.080 0.000 1.968 299 K HA -0.186 4.023 4.320 -0.185 0.000 0.222 299 K C 1.664 178.090 176.600 -0.290 0.000 1.043 299 K CA 2.123 58.352 56.287 -0.097 0.000 0.991 299 K CB 0.046 32.521 32.500 -0.042 0.000 0.744 299 K HN 0.677 nan 8.250 nan 0.000 0.445 300 E N -0.299 119.663 120.200 -0.396 0.000 2.267 300 E HA -0.142 4.097 4.350 -0.185 0.000 0.197 300 E C 1.676 177.944 176.600 -0.553 0.000 0.998 300 E CA 1.868 57.874 56.400 -0.656 0.000 0.830 300 E CB -0.054 29.128 29.700 -0.863 0.000 0.751 300 E HN 0.646 nan 8.360 nan 0.000 0.491 301 T N -4.237 110.088 114.554 -0.381 0.000 3.037 301 T HA 0.249 4.488 4.350 -0.185 0.000 0.251 301 T C 1.453 176.044 174.700 -0.182 0.000 1.079 301 T CA 0.122 62.081 62.100 -0.234 0.000 1.067 301 T CB 0.332 69.101 68.868 -0.165 0.000 0.948 301 T HN 0.192 nan 8.240 nan 0.000 0.496 302 G N 2.476 111.159 108.800 -0.194 0.000 2.333 302 G HA2 -0.183 3.666 3.960 -0.185 0.000 0.296 302 G HA3 -0.183 3.666 3.960 -0.185 0.000 0.296 302 G C -0.398 174.456 174.900 -0.077 0.000 1.059 302 G CA -0.241 44.781 45.100 -0.129 0.000 1.050 302 G HN 0.549 nan 8.290 nan 0.000 0.508 303 K N -0.374 119.986 120.400 -0.067 0.000 2.378 303 K HA 0.617 4.826 4.320 -0.185 0.000 0.252 303 K C -0.352 176.227 176.600 -0.036 0.000 0.931 303 K CA -0.878 55.382 56.287 -0.045 0.000 0.794 303 K CB 2.791 35.266 32.500 -0.041 0.000 1.181 303 K HN 0.112 nan 8.250 nan 0.000 0.425 304 V N 4.720 124.616 119.914 -0.030 0.000 2.347 304 V HA 0.375 4.384 4.120 -0.185 0.000 0.280 304 V C -0.103 175.956 176.094 -0.059 0.000 1.021 304 V CA -0.815 61.463 62.300 -0.037 0.000 0.847 304 V CB 0.957 32.779 31.823 -0.002 0.000 0.990 304 V HN 0.507 nan 8.190 nan 0.000 0.444 305 L N 6.022 127.193 121.223 -0.087 0.000 2.309 305 L HA 0.578 4.807 4.340 -0.185 0.000 0.282 305 L C -0.446 176.347 176.870 -0.129 0.000 1.036 305 L CA -0.556 54.232 54.840 -0.087 0.000 0.806 305 L CB 1.445 43.466 42.059 -0.063 0.000 1.220 305 L HN 0.415 nan 8.230 nan 0.000 0.429 306 L N 4.441 125.597 121.223 -0.111 0.000 2.287 306 L HA 0.334 4.563 4.340 -0.185 0.000 0.280 306 L C -0.443 176.351 176.870 -0.127 0.000 1.055 306 L CA -0.664 54.095 54.840 -0.134 0.000 0.863 306 L CB 1.163 43.139 42.059 -0.138 0.000 1.245 306 L HN 0.336 nan 8.230 nan 0.000 0.432 307 V N 2.522 122.367 119.914 -0.115 0.000 2.372 307 V HA 0.080 4.089 4.120 -0.185 0.000 0.261 307 V C 0.618 176.647 176.094 -0.109 0.000 1.055 307 V CA -0.405 61.864 62.300 -0.052 0.000 0.930 307 V CB 0.703 32.519 31.823 -0.012 0.000 1.031 307 V HN 0.669 nan 8.190 nan 0.000 0.479 308 N N 4.462 123.060 118.700 -0.170 0.000 2.411 308 N HA 0.086 4.716 4.740 -0.185 0.000 0.259 308 N C 0.192 175.546 175.510 -0.261 0.000 1.103 308 N CA -0.334 52.521 53.050 -0.324 0.000 0.954 308 N CB 1.031 39.344 38.487 -0.291 0.000 1.085 308 N HN 0.742 nan 8.380 nan 0.000 0.485 309 Y N 2.567 122.694 120.300 -0.288 0.000 2.532 309 Y HA 0.328 4.767 4.550 -0.184 0.000 0.283 309 Y C 1.786 177.585 175.900 -0.168 0.000 1.181 309 Y CA -0.512 57.397 58.100 -0.318 0.000 1.256 309 Y CB -0.105 38.035 38.460 -0.534 0.000 1.112 309 Y HN 0.406 nan 8.280 nan 0.000 0.521 310 K N 0.771 121.072 120.400 -0.166 0.000 2.097 310 K HA -0.171 4.038 4.320 -0.185 0.000 0.206 310 K C -0.226 176.449 176.600 0.124 0.000 1.049 310 K CA 1.634 57.935 56.287 0.024 0.000 0.933 310 K CB 0.065 32.519 32.500 -0.076 0.000 0.717 310 K HN 0.302 nan 8.250 nan 0.000 0.442 311 D N 0.261 120.687 120.400 0.043 0.000 2.363 311 D HA 0.045 4.575 4.640 -0.185 0.000 0.258 311 D C 0.212 176.523 176.300 0.018 0.000 1.259 311 D CA -0.231 53.799 54.000 0.051 0.000 0.921 311 D CB 0.558 41.370 40.800 0.021 0.000 1.201 311 D HN 0.139 nan 8.370 nan 0.000 0.524 312 I N 1.984 122.570 120.570 0.026 0.000 3.010 312 I HA -0.155 3.904 4.170 -0.185 0.000 0.271 312 I C 0.698 176.808 176.117 -0.012 0.000 1.293 312 I CA 1.024 62.301 61.300 -0.038 0.000 1.452 312 I CB 0.375 38.321 38.000 -0.090 0.000 1.082 312 I HN 0.261 nan 8.210 nan 0.000 0.484 313 D N 0.761 121.167 120.400 0.009 0.000 2.201 313 D HA 0.007 4.536 4.640 -0.185 0.000 0.209 313 D C 0.162 176.456 176.300 -0.009 0.000 0.961 313 D CA 0.676 54.677 54.000 0.002 0.000 0.861 313 D CB 0.075 40.883 40.800 0.013 0.000 0.997 313 D HN 0.373 nan 8.370 nan 0.000 0.486 314 N N 1.452 120.146 118.700 -0.009 0.000 2.706 314 N HA 0.188 4.817 4.740 -0.185 0.000 0.240 314 N C -0.812 174.685 175.510 -0.022 0.000 1.039 314 N CA -0.355 52.686 53.050 -0.016 0.000 0.888 314 N CB 1.787 40.266 38.487 -0.013 0.000 1.128 314 N HN 0.001 nan 8.380 nan 0.000 0.512 315 L N 1.748 122.958 121.223 -0.022 0.000 2.418 315 L HA 0.189 4.418 4.340 -0.185 0.000 0.274 315 L C 0.330 177.186 176.870 -0.024 0.000 1.135 315 L CA 0.555 55.384 54.840 -0.019 0.000 0.870 315 L CB 0.355 42.413 42.059 -0.001 0.000 1.154 315 L HN 0.312 nan 8.230 nan 0.000 0.462 316 T N 4.465 118.993 114.554 -0.043 0.000 2.749 316 T HA 0.579 4.818 4.350 -0.185 0.000 0.287 316 T C -0.513 174.155 174.700 -0.054 0.000 0.970 316 T CA -0.370 61.697 62.100 -0.055 0.000 0.980 316 T CB 0.943 69.762 68.868 -0.081 0.000 0.924 316 T HN 0.264 nan 8.240 nan 0.000 0.456 317 V N 3.733 123.627 119.914 -0.034 0.000 2.588 317 V HA 0.467 4.476 4.120 -0.185 0.000 0.304 317 V C 0.115 176.184 176.094 -0.040 0.000 1.042 317 V CA -0.852 61.434 62.300 -0.023 0.000 0.877 317 V CB 2.196 34.041 31.823 0.036 0.000 0.996 317 V HN 0.890 nan 8.190 nan 0.000 0.425 318 T N 2.902 117.419 114.554 -0.061 0.000 2.770 318 T HA 0.246 4.485 4.350 -0.185 0.000 0.297 318 T C 0.130 174.801 174.700 -0.049 0.000 0.997 318 T CA -0.096 61.967 62.100 -0.062 0.000 0.949 318 T CB 1.172 69.987 68.868 -0.089 0.000 0.941 318 T HN 0.561 nan 8.240 nan 0.000 0.457 319 S N 3.943 119.622 115.700 -0.034 0.000 2.400 319 S HA 0.433 4.792 4.470 -0.185 0.000 0.295 319 S C 0.093 174.675 174.600 -0.030 0.000 1.113 319 S CA -0.638 57.546 58.200 -0.026 0.000 1.064 319 S CB -0.366 62.825 63.200 -0.014 0.000 0.990 319 S HN 0.512 nan 8.310 nan 0.000 0.502 320 I N 3.880 124.430 120.570 -0.033 0.000 2.336 320 I HA 0.367 4.426 4.170 -0.185 0.000 0.292 320 I C 1.064 177.164 176.117 -0.027 0.000 0.991 320 I CA -0.750 60.532 61.300 -0.030 0.000 1.227 320 I CB 1.464 39.446 38.000 -0.030 0.000 1.366 320 I HN 0.581 nan 8.210 nan 0.000 0.466 321 G N 3.847 112.631 108.800 -0.026 0.000 2.380 321 G HA2 0.492 4.341 3.960 -0.185 0.000 0.262 321 G HA3 0.492 4.341 3.960 -0.185 0.000 0.262 321 G C 0.162 175.045 174.900 -0.028 0.000 1.243 321 G CA 0.193 45.276 45.100 -0.027 0.000 0.865 321 G HN 0.806 nan 8.290 nan 0.000 0.513 322 A N 2.205 125.007 122.820 -0.030 0.000 2.039 322 A HA 0.961 5.170 4.320 -0.185 0.000 0.205 322 A C 0.698 178.265 177.584 -0.027 0.000 2.297 322 A CA 0.812 52.831 52.037 -0.030 0.000 1.472 322 A CB 0.121 19.107 19.000 -0.023 0.000 1.030 322 A HN 2.109 nan 8.150 nan 0.000 0.511 323 A N -0.965 121.838 122.820 -0.028 0.000 2.594 323 A HA 0.666 4.875 4.320 -0.185 0.000 0.296 323 A C -3.223 174.336 177.584 -0.041 0.000 1.061 323 A CA -1.191 50.834 52.037 -0.019 0.000 0.689 323 A CB 0.321 19.325 19.000 0.007 0.000 1.280 323 A HN 0.171 nan 8.150 nan 0.000 0.406 324 P HA 0.395 nan 4.420 nan 0.000 0.265 324 P C -0.459 176.775 177.300 -0.109 0.000 1.187 324 P CA 0.830 63.786 63.100 -0.238 0.000 0.766 324 P CB -0.175 31.361 31.700 -0.273 0.000 0.820 325 F N -1.684 118.259 119.950 -0.011 0.000 3.023 325 F HA -0.189 4.227 4.527 -0.186 0.000 0.297 325 F C 0.242 176.058 175.800 0.027 0.000 0.858 325 F CA -0.001 57.995 58.000 -0.006 0.000 1.222 325 F CB -2.459 36.534 39.000 -0.012 0.000 1.263 325 F HN 0.176 nan 8.300 nan 0.000 0.565 326 L N 0.264 121.548 121.223 0.102 0.000 2.485 326 L HA 0.194 4.424 4.340 -0.185 0.000 0.275 326 L C 1.294 178.285 176.870 0.202 0.000 1.207 326 L CA 0.600 55.506 54.840 0.111 0.000 0.855 326 L CB 0.570 42.662 42.059 0.054 0.000 1.114 326 L HN 0.396 nan 8.230 nan 0.000 0.485 327 H N 0.480 119.583 119.070 0.054 0.000 5.180 327 H HA 0.208 4.652 4.556 -0.185 0.000 0.088 327 H C -0.751 174.604 175.328 0.045 0.000 1.297 327 H CA 0.194 56.279 56.048 0.062 0.000 0.486 327 H CB 0.457 30.250 29.762 0.053 0.000 1.599 327 H HN 0.721 nan 8.280 nan 0.000 0.117 328 D N 0.054 120.416 120.400 -0.063 0.000 2.442 328 D HA 0.561 5.091 4.640 -0.185 0.000 0.254 328 D C 0.338 176.596 176.300 -0.070 0.000 1.069 328 D CA -0.276 53.653 54.000 -0.118 0.000 1.017 328 D CB 1.920 42.612 40.800 -0.180 0.000 1.172 328 D HN 0.739 nan 8.370 nan 0.000 0.561 329 G N -2.568 106.203 108.800 -0.047 0.000 2.316 329 G HA2 0.575 4.424 3.960 -0.185 0.000 0.296 329 G HA3 0.575 4.424 3.960 -0.185 0.000 0.296 329 G C -1.082 173.792 174.900 -0.043 0.000 1.399 329 G CA -0.324 44.683 45.100 -0.156 0.000 0.833 329 G HN 0.870 nan 8.290 nan 0.000 0.565 330 G N -1.856 106.924 108.800 -0.033 0.000 2.687 330 G HA2 0.598 4.447 3.960 -0.185 0.000 0.291 330 G HA3 0.598 4.447 3.960 -0.185 0.000 0.291 330 G C -1.232 173.857 174.900 0.316 0.000 1.420 330 G CA -0.931 44.296 45.100 0.212 0.000 0.796 330 G HN 0.660 nan 8.290 nan 0.000 0.485 331 W N 1.030 122.696 121.300 0.610 0.000 2.126 331 W HA 0.332 4.880 4.660 -0.187 0.000 0.346 331 W C 0.993 177.762 176.519 0.417 0.000 1.279 331 W CA -0.541 57.055 57.345 0.418 0.000 1.259 331 W CB 0.842 30.477 29.460 0.293 0.000 1.133 331 W HN 0.614 nan 8.180 nan 0.000 0.592 332 D N -0.389 120.385 120.400 0.624 0.000 2.447 332 D HA -0.018 4.511 4.640 -0.185 0.000 0.265 332 D C 1.377 177.921 176.300 0.406 0.000 1.250 332 D CA 0.266 54.546 54.000 0.467 0.000 1.046 332 D CB 0.256 41.298 40.800 0.404 0.000 1.095 332 D HN 0.391 nan 8.370 nan 0.000 0.555 333 S N -0.564 115.289 115.700 0.256 0.000 2.382 333 S HA -0.222 4.138 4.470 -0.185 0.000 0.228 333 S C 1.922 176.465 174.600 -0.095 0.000 1.027 333 S CA 1.551 59.795 58.200 0.074 0.000 0.991 333 S CB -0.888 62.341 63.200 0.048 0.000 0.823 333 S HN 0.617 nan 8.310 nan 0.000 0.469 334 S N 0.384 116.088 115.700 0.005 0.000 2.562 334 S HA 0.042 4.401 4.470 -0.185 0.000 0.221 334 S C 0.443 174.952 174.600 -0.152 0.000 0.975 334 S CA 0.326 58.475 58.200 -0.085 0.000 0.918 334 S CB -1.149 62.073 63.200 0.036 0.000 0.772 334 S HN 0.761 nan 8.310 nan 0.000 0.531 335 H N 0.105 119.048 119.070 -0.210 0.000 2.826 335 H HA -0.108 4.337 4.556 -0.185 0.000 0.306 335 H C 1.234 176.028 175.328 -0.890 0.000 1.235 335 H CA 0.611 56.241 56.048 -0.697 0.000 1.150 335 H CB -0.741 28.477 29.762 -0.907 0.000 1.409 335 H HN 0.350 nan 8.280 nan 0.000 0.420 336 R N 0.085 120.401 120.500 -0.305 0.000 2.492 336 R HA 0.089 4.318 4.340 -0.185 0.000 0.219 336 R C -0.605 175.548 176.300 -0.245 0.000 0.886 336 R CA 0.493 56.350 56.100 -0.404 0.000 1.003 336 R CB 0.906 30.952 30.300 -0.422 0.000 1.345 336 R HN 0.177 nan 8.270 nan 0.000 0.631 337 Y N -0.160 120.324 120.300 0.306 0.000 2.352 337 Y HA 0.328 4.773 4.550 -0.174 0.000 0.339 337 Y C -0.579 175.637 175.900 0.528 0.000 0.992 337 Y CA -1.129 57.168 58.100 0.328 0.000 1.100 337 Y CB 1.257 39.822 38.460 0.175 0.000 1.192 337 Y HN -0.126 nan 8.280 nan 0.000 0.458 338 F N 5.480 125.621 119.950 0.318 0.000 2.350 338 F HA 0.429 4.846 4.527 -0.185 0.000 0.365 338 F C -0.817 174.874 175.800 -0.183 0.000 1.122 338 F CA -1.572 56.420 58.000 -0.014 0.000 1.139 338 F CB 0.437 39.320 39.000 -0.196 0.000 1.220 338 F HN 0.317 nan 8.300 nan 0.000 0.499 339 M N 5.937 125.093 119.600 -0.740 0.000 2.135 339 M HA 0.194 4.564 4.480 -0.185 0.000 0.345 339 M C 0.047 175.641 176.300 -1.177 0.000 1.340 339 M CA 0.063 54.697 55.300 -1.110 0.000 1.162 339 M CB 0.113 31.505 32.600 -2.014 0.000 1.570 339 M HN 0.586 nan 8.290 nan 0.000 0.454 340 T N 2.212 116.201 114.554 -0.942 0.000 2.886 340 T HA 0.787 5.026 4.350 -0.185 0.000 0.292 340 T C -0.992 173.552 174.700 -0.261 0.000 1.012 340 T CA -0.569 61.129 62.100 -0.669 0.000 0.982 340 T CB 1.358 69.769 68.868 -0.761 0.000 1.018 340 T HN 0.710 nan 8.240 nan 0.000 0.451 341 A N 3.017 125.781 122.820 -0.093 0.000 2.274 341 A HA 0.753 4.962 4.320 -0.185 0.000 0.309 341 A C 0.539 178.155 177.584 0.053 0.000 1.226 341 A CA -0.488 51.557 52.037 0.013 0.000 0.853 341 A CB 0.424 19.459 19.000 0.058 0.000 1.146 341 A HN 1.183 nan 8.150 nan 0.000 0.518 342 A N 3.443 126.301 122.820 0.063 0.000 3.094 342 A HA 0.365 4.574 4.320 -0.185 0.000 0.288 342 A C 1.060 178.720 177.584 0.127 0.000 1.519 342 A CA -0.304 51.797 52.037 0.107 0.000 1.227 342 A CB -0.968 18.079 19.000 0.079 0.000 1.175 342 A HN 0.998 nan 8.150 nan 0.000 0.568 343 N N 1.800 120.570 118.700 0.118 0.000 2.049 343 N HA -0.314 4.316 4.740 -0.185 0.000 0.198 343 N C 0.776 176.321 175.510 0.057 0.000 1.030 343 N CA 2.597 55.696 53.050 0.081 0.000 0.870 343 N CB -0.800 37.710 38.487 0.038 0.000 1.045 343 N HN 0.709 nan 8.380 nan 0.000 0.434 344 N N -1.222 117.500 118.700 0.036 0.000 2.521 344 N HA 0.117 4.746 4.740 -0.185 0.000 0.188 344 N C 0.314 175.861 175.510 0.062 0.000 1.146 344 N CA 0.328 53.338 53.050 -0.067 0.000 0.893 344 N CB 0.135 38.351 38.487 -0.452 0.000 0.975 344 N HN 0.201 nan 8.380 nan 0.000 0.451 345 S N 0.168 115.950 115.700 0.137 0.000 2.523 345 S HA 0.099 4.458 4.470 -0.185 0.000 0.217 345 S C 0.189 174.844 174.600 0.091 0.000 0.996 345 S CA -0.342 57.936 58.200 0.130 0.000 0.921 345 S CB 0.295 63.582 63.200 0.144 0.000 0.829 345 S HN 0.300 nan 8.310 nan 0.000 0.495 346 N N 1.418 120.173 118.700 0.092 0.000 2.741 346 N HA -0.146 4.483 4.740 -0.185 0.000 0.250 346 N C -0.582 174.991 175.510 0.104 0.000 1.115 346 N CA 1.179 54.289 53.050 0.101 0.000 0.724 346 N CB -1.067 37.465 38.487 0.076 0.000 1.090 346 N HN 0.515 nan 8.380 nan 0.000 0.558 347 K N -0.521 119.935 120.400 0.094 0.000 2.400 347 K HA 0.706 4.916 4.320 -0.185 0.000 0.246 347 K C -0.484 176.155 176.600 0.065 0.000 0.995 347 K CA -0.772 55.561 56.287 0.077 0.000 0.840 347 K CB 2.568 35.100 32.500 0.052 0.000 1.293 347 K HN -0.166 nan 8.250 nan 0.000 0.445 348 V N 1.814 121.755 119.914 0.046 0.000 2.376 348 V HA 0.340 4.349 4.120 -0.185 0.000 0.287 348 V C -0.583 175.462 176.094 -0.082 0.000 1.015 348 V CA -0.787 61.511 62.300 -0.002 0.000 0.834 348 V CB 1.269 33.129 31.823 0.061 0.000 1.001 348 V HN 0.909 nan 8.190 nan 0.000 0.428 349 A N 5.298 128.044 122.820 -0.124 0.000 2.401 349 A HA 0.670 4.879 4.320 -0.185 0.000 0.259 349 A C -0.314 177.118 177.584 -0.254 0.000 1.103 349 A CA -0.199 51.748 52.037 -0.151 0.000 0.789 349 A CB 0.702 19.642 19.000 -0.100 0.000 1.035 349 A HN 0.666 nan 8.150 nan 0.000 0.491 350 V N 4.172 123.915 119.914 -0.285 0.000 2.357 350 V HA 0.303 4.312 4.120 -0.185 0.000 0.284 350 V C -0.663 175.290 176.094 -0.236 0.000 1.018 350 V CA -0.190 61.878 62.300 -0.387 0.000 0.841 350 V CB 1.042 32.401 31.823 -0.773 0.000 0.991 350 V HN 0.713 nan 8.190 nan 0.000 0.437 351 I N 4.163 124.703 120.570 -0.049 0.000 2.354 351 I HA 0.331 4.390 4.170 -0.185 0.000 0.286 351 I C 0.107 176.313 176.117 0.148 0.000 1.007 351 I CA -0.210 61.130 61.300 0.066 0.000 1.167 351 I CB 1.452 39.546 38.000 0.157 0.000 1.320 351 I HN 0.507 nan 8.210 nan 0.000 0.458 352 D N 4.125 124.583 120.400 0.097 0.000 2.346 352 D HA 0.034 4.563 4.640 -0.185 0.000 0.260 352 D C 1.168 177.470 176.300 0.004 0.000 1.252 352 D CA 0.261 54.277 54.000 0.028 0.000 0.895 352 D CB 1.019 41.865 40.800 0.078 0.000 1.097 352 D HN 0.574 nan 8.370 nan 0.000 0.489 353 S N 3.339 119.042 115.700 0.005 0.000 2.461 353 S HA -0.098 4.261 4.470 -0.185 0.000 0.228 353 S C 1.641 176.261 174.600 0.034 0.000 1.005 353 S CA 0.403 58.643 58.200 0.067 0.000 0.942 353 S CB 0.239 63.561 63.200 0.203 0.000 0.776 353 S HN 0.498 nan 8.310 nan 0.000 0.514 354 K N 1.320 121.679 120.400 -0.069 0.000 2.029 354 K HA -0.003 4.206 4.320 -0.185 0.000 0.205 354 K C 0.769 177.434 176.600 0.109 0.000 1.042 354 K CA 1.468 57.735 56.287 -0.034 0.000 0.949 354 K CB -0.143 32.283 32.500 -0.124 0.000 0.740 354 K HN 0.145 nan 8.250 nan 0.000 0.442 355 D N 0.958 121.378 120.400 0.033 0.000 2.349 355 D HA 0.014 4.543 4.640 -0.185 0.000 0.224 355 D C -0.507 175.800 176.300 0.013 0.000 1.029 355 D CA 0.250 54.275 54.000 0.040 0.000 0.879 355 D CB 0.066 40.893 40.800 0.046 0.000 0.906 355 D HN 0.197 nan 8.370 nan 0.000 0.528 356 R N 0.664 121.170 120.500 0.010 0.000 3.092 356 R HA -0.245 3.984 4.340 -0.185 0.000 0.245 356 R C -0.013 176.271 176.300 -0.026 0.000 0.881 356 R CA 0.561 56.645 56.100 -0.027 0.000 0.614 356 R CB -1.875 28.363 30.300 -0.102 0.000 1.128 356 R HN 0.410 nan 8.270 nan 0.000 0.483 357 R N -1.063 119.434 120.500 -0.006 0.000 2.752 357 R HA 0.504 4.733 4.340 -0.185 0.000 0.271 357 R C -1.332 174.960 176.300 -0.013 0.000 1.026 357 R CA -1.313 54.782 56.100 -0.009 0.000 0.901 357 R CB 0.775 31.076 30.300 0.002 0.000 1.243 357 R HN 0.011 nan 8.270 nan 0.000 0.463 358 L N 1.854 123.059 121.223 -0.030 0.000 2.283 358 L HA 0.304 4.533 4.340 -0.185 0.000 0.287 358 L C 0.321 177.134 176.870 -0.095 0.000 1.073 358 L CA 0.479 55.282 54.840 -0.062 0.000 0.822 358 L CB 1.371 43.398 42.059 -0.054 0.000 1.186 358 L HN 0.814 nan 8.230 nan 0.000 0.436 359 S N 3.576 119.164 115.700 -0.188 0.000 2.414 359 S HA 0.482 4.841 4.470 -0.185 0.000 0.227 359 S C 0.560 174.940 174.600 -0.367 0.000 1.022 359 S CA 0.632 58.645 58.200 -0.312 0.000 0.958 359 S CB -0.148 62.659 63.200 -0.655 0.000 0.797 359 S HN 0.927 nan 8.310 nan 0.000 0.493 360 A N -0.208 122.405 122.820 -0.345 0.000 2.452 360 A HA 0.611 4.820 4.320 -0.185 0.000 0.294 360 A C -2.234 175.265 177.584 -0.142 0.000 1.010 360 A CA -0.822 51.099 52.037 -0.194 0.000 0.613 360 A CB 0.287 19.201 19.000 -0.143 0.000 1.363 360 A HN 0.148 nan 8.150 nan 0.000 0.463 361 L N 1.169 122.360 121.223 -0.054 0.000 2.415 361 L HA 0.516 4.745 4.340 -0.185 0.000 0.268 361 L C -0.968 175.910 176.870 0.014 0.000 0.984 361 L CA -0.877 53.945 54.840 -0.029 0.000 0.853 361 L CB 1.794 43.845 42.059 -0.014 0.000 1.215 361 L HN 0.527 nan 8.230 nan 0.000 0.419 362 V N 1.333 121.263 119.914 0.028 0.000 2.407 362 V HA 0.236 4.245 4.120 -0.185 0.000 0.278 362 V C 0.007 176.144 176.094 0.072 0.000 1.037 362 V CA -0.807 61.533 62.300 0.067 0.000 0.900 362 V CB 1.431 33.315 31.823 0.101 0.000 0.983 362 V HN 0.550 nan 8.190 nan 0.000 0.459 363 D N 3.794 124.234 120.400 0.067 0.000 2.371 363 D HA 0.353 4.883 4.640 -0.185 0.000 0.256 363 D C 0.322 176.673 176.300 0.085 0.000 1.193 363 D CA 0.278 54.318 54.000 0.067 0.000 0.881 363 D CB 2.042 42.871 40.800 0.049 0.000 1.143 363 D HN 0.507 nan 8.370 nan 0.000 0.473 364 V N 0.223 120.205 119.914 0.114 0.000 4.114 364 V HA 0.847 4.857 4.120 -0.185 0.000 0.293 364 V C 0.748 176.895 176.094 0.087 0.000 1.371 364 V CA -0.671 61.726 62.300 0.163 0.000 0.929 364 V CB 0.483 32.499 31.823 0.321 0.000 1.281 364 V HN 0.448 nan 8.190 nan 0.000 0.468 365 G N -0.758 108.045 108.800 0.006 0.000 2.510 365 G HA2 0.454 4.303 3.960 -0.185 0.000 0.280 365 G HA3 0.454 4.303 3.960 -0.185 0.000 0.280 365 G C -0.618 174.275 174.900 -0.011 0.000 1.386 365 G CA -0.948 43.962 45.100 -0.316 0.000 1.047 365 G HN 0.770 nan 8.290 nan 0.000 0.527 366 K N 0.955 121.323 120.400 -0.052 0.000 2.378 366 K HA 0.339 4.548 4.320 -0.185 0.000 0.288 366 K C -0.026 176.669 176.600 0.158 0.000 1.057 366 K CA 0.525 56.844 56.287 0.052 0.000 0.971 366 K CB 0.239 32.743 32.500 0.007 0.000 0.975 366 K HN 0.489 nan 8.250 nan 0.000 0.475 367 T N 3.264 117.904 114.554 0.144 0.000 3.247 367 T HA -0.091 4.148 4.350 -0.185 0.000 0.434 367 T C -2.462 172.338 174.700 0.167 0.000 0.770 367 T CA -0.598 61.573 62.100 0.118 0.000 2.236 367 T CB -1.404 67.498 68.868 0.058 0.000 1.678 367 T HN 0.453 nan 8.240 nan 0.000 0.645 368 P HA 0.139 nan 4.420 nan 0.000 0.268 368 P C 0.013 177.313 177.300 0.000 0.000 1.204 368 P CA 0.218 63.273 63.100 -0.074 0.000 0.768 368 P CB 0.456 32.133 31.700 -0.039 0.000 0.842 369 H N 4.585 123.560 119.070 -0.157 0.000 2.439 369 H HA 0.209 4.654 4.556 -0.184 0.000 0.228 369 H C -2.007 173.237 175.328 -0.139 0.000 1.423 369 H CA -1.882 54.111 56.048 -0.091 0.000 1.386 369 H CB 0.983 30.683 29.762 -0.103 0.000 1.641 369 H HN 0.166 nan 8.280 nan 0.000 0.508 370 P HA -0.018 nan 4.420 nan 0.000 0.220 370 P C 1.203 178.493 177.300 -0.017 0.000 1.148 370 P CA 1.854 64.887 63.100 -0.111 0.000 0.803 370 P CB 0.758 32.444 31.700 -0.023 0.000 0.782 371 G N 0.360 109.126 108.800 -0.056 0.000 2.720 371 G HA2 -0.360 3.489 3.960 -0.185 0.000 0.293 371 G HA3 -0.360 3.489 3.960 -0.185 0.000 0.293 371 G C 1.144 176.115 174.900 0.118 0.000 1.256 371 G CA 0.423 45.620 45.100 0.161 0.000 0.974 371 G HN 0.316 nan 8.290 nan 0.000 0.551 372 R N 1.453 121.997 120.500 0.073 0.000 2.365 372 R HA 0.470 4.699 4.340 -0.185 0.000 0.223 372 R C 1.200 177.538 176.300 0.063 0.000 0.899 372 R CA 1.306 57.334 56.100 -0.121 0.000 1.059 372 R CB 0.467 30.389 30.300 -0.631 0.000 1.086 372 R HN 2.060 nan 8.270 nan 0.000 0.522 373 G N 0.290 109.110 108.800 0.032 0.000 2.685 373 G HA2 -0.029 3.820 3.960 -0.185 0.000 0.387 373 G HA3 -0.029 3.820 3.960 -0.185 0.000 0.387 373 G C -1.179 173.664 174.900 -0.095 0.000 1.324 373 G CA -0.499 44.434 45.100 -0.278 0.000 0.878 373 G HN 0.332 nan 8.290 nan 0.000 0.527 374 A N 0.348 122.998 122.820 -0.283 0.000 2.385 374 A HA 0.749 4.958 4.320 -0.185 0.000 0.290 374 A C -0.365 177.321 177.584 0.172 0.000 1.094 374 A CA -0.551 51.526 52.037 0.068 0.000 0.729 374 A CB 1.046 20.103 19.000 0.094 0.000 1.194 374 A HN 0.809 nan 8.150 nan 0.000 0.442 375 N N 1.925 120.823 118.700 0.329 0.000 2.400 375 N HA 0.798 5.427 4.740 -0.185 0.000 0.288 375 N C -1.141 174.603 175.510 0.390 0.000 1.024 375 N CA 0.144 53.395 53.050 0.334 0.000 0.894 375 N CB 1.914 40.597 38.487 0.325 0.000 1.173 375 N HN 0.670 nan 8.380 nan 0.000 0.487 376 F N -1.909 118.100 119.950 0.099 0.000 2.719 376 F HA 0.410 4.832 4.527 -0.175 0.000 0.309 376 F C -1.475 174.364 175.800 0.066 0.000 1.138 376 F CA -1.190 56.850 58.000 0.066 0.000 0.943 376 F CB 0.475 39.507 39.000 0.054 0.000 1.304 376 F HN 0.004 nan 8.300 nan 0.000 0.445 377 V N 3.057 123.042 119.914 0.119 0.000 2.385 377 V HA 0.191 4.200 4.120 -0.185 0.000 0.269 377 V C 0.080 176.222 176.094 0.080 0.000 1.043 377 V CA -0.290 62.018 62.300 0.013 0.000 0.906 377 V CB 0.327 32.177 31.823 0.045 0.000 0.995 377 V HN 0.859 nan 8.190 nan 0.000 0.467 378 H N 9.079 128.070 119.070 -0.132 0.000 2.683 378 H HA 0.202 4.651 4.556 -0.179 0.000 0.339 378 H C -1.473 173.837 175.328 -0.030 0.000 1.081 378 H CA -1.734 54.296 56.048 -0.029 0.000 1.432 378 H CB 2.159 31.869 29.762 -0.086 0.000 1.462 378 H HN 0.384 nan 8.280 nan 0.000 0.557 379 P HA -0.155 nan 4.420 nan 0.000 0.218 379 P C 1.083 178.421 177.300 0.063 0.000 1.148 379 P CA 1.445 64.541 63.100 -0.007 0.000 0.822 379 P CB 0.631 32.279 31.700 -0.087 0.000 0.784 380 K N -1.267 119.237 120.400 0.173 0.000 2.273 380 K HA 0.004 4.213 4.320 -0.185 0.000 0.206 380 K C 1.892 178.370 176.600 -0.203 0.000 1.072 380 K CA 0.284 56.512 56.287 -0.099 0.000 0.953 380 K CB -0.027 32.223 32.500 -0.416 0.000 1.043 380 K HN -0.097 nan 8.250 nan 0.000 0.477 381 Y N 1.080 121.246 120.300 -0.223 0.000 2.529 381 Y HA 0.214 4.643 4.550 -0.200 0.000 0.290 381 Y C 1.212 176.859 175.900 -0.421 0.000 1.177 381 Y CA 0.476 58.211 58.100 -0.610 0.000 1.305 381 Y CB -0.165 37.686 38.460 -1.015 0.000 1.047 381 Y HN 0.417 nan 8.280 nan 0.000 0.522 382 G N 0.138 108.812 108.800 -0.211 0.000 2.642 382 G HA2 -0.238 3.611 3.960 -0.185 0.000 0.231 382 G HA3 -0.238 3.611 3.960 -0.185 0.000 0.231 382 G C -2.740 171.966 174.900 -0.324 0.000 1.338 382 G CA -1.151 43.628 45.100 -0.535 0.000 0.883 382 G HN 0.040 nan 8.290 nan 0.000 0.570 383 P HA 0.398 nan 4.420 nan 0.000 0.262 383 P C 0.287 177.474 177.300 -0.187 0.000 1.199 383 P CA 0.530 63.523 63.100 -0.178 0.000 0.763 383 P CB 0.878 32.522 31.700 -0.094 0.000 0.790 384 V N 1.342 121.109 119.914 -0.244 0.000 3.126 384 V HA 0.763 4.772 4.120 -0.185 0.000 0.314 384 V C -1.517 174.555 176.094 -0.037 0.000 1.138 384 V CA -1.280 60.899 62.300 -0.201 0.000 1.034 384 V CB 2.473 34.080 31.823 -0.360 0.000 1.075 384 V HN 0.551 nan 8.190 nan 0.000 0.442 385 W N 1.909 123.156 121.300 -0.088 0.000 2.839 385 W HA 0.794 5.341 4.660 -0.188 0.000 0.334 385 W C -0.387 176.172 176.519 0.066 0.000 1.064 385 W CA 0.080 57.457 57.345 0.052 0.000 1.236 385 W CB 2.124 31.659 29.460 0.124 0.000 1.405 385 W HN 1.035 nan 8.180 nan 0.000 0.478 386 S N 3.318 118.778 115.700 -0.400 0.000 2.638 386 S HA 0.880 5.239 4.470 -0.185 0.000 0.302 386 S C -0.776 173.336 174.600 -0.814 0.000 1.096 386 S CA -0.798 57.174 58.200 -0.379 0.000 0.953 386 S CB 2.088 65.275 63.200 -0.022 0.000 1.107 386 S HN 0.576 nan 8.310 nan 0.000 0.503 387 T N 0.326 114.614 114.554 -0.444 0.000 2.932 387 T HA 0.660 4.899 4.350 -0.185 0.000 0.318 387 T C -0.652 173.903 174.700 -0.243 0.000 1.265 387 T CA -0.438 61.415 62.100 -0.412 0.000 1.036 387 T CB 1.288 69.930 68.868 -0.376 0.000 1.209 387 T HN 1.051 nan 8.240 nan 0.000 0.484 388 S N 2.485 118.062 115.700 -0.205 0.000 2.758 388 S HA 0.838 5.198 4.470 -0.185 0.000 0.292 388 S C -0.902 173.537 174.600 -0.268 0.000 1.131 388 S CA -0.701 57.457 58.200 -0.070 0.000 0.997 388 S CB 0.785 64.002 63.200 0.029 0.000 1.111 388 S HN 0.853 nan 8.310 nan 0.000 0.552 389 H N -1.225 117.870 119.070 0.042 0.000 2.865 389 H HA 0.530 4.974 4.556 -0.186 0.000 0.372 389 H C 0.214 175.564 175.328 0.037 0.000 1.173 389 H CA -0.851 55.228 56.048 0.051 0.000 1.147 389 H CB 1.155 30.943 29.762 0.043 0.000 1.805 389 H HN 0.391 nan 8.280 nan 0.000 0.553 390 L N 0.280 121.594 121.223 0.151 0.000 2.298 390 L HA 0.153 4.382 4.340 -0.185 0.000 0.209 390 L C 2.135 179.048 176.870 0.072 0.000 1.084 390 L CA 1.035 55.920 54.840 0.076 0.000 0.816 390 L CB 0.071 42.148 42.059 0.030 0.000 0.967 390 L HN 0.894 nan 8.230 nan 0.000 0.460 391 G N -0.422 108.433 108.800 0.091 0.000 2.712 391 G HA2 -0.037 3.812 3.960 -0.185 0.000 0.212 391 G HA3 -0.037 3.812 3.960 -0.185 0.000 0.212 391 G C -0.208 174.711 174.900 0.032 0.000 1.142 391 G CA 0.564 45.692 45.100 0.046 0.000 0.789 391 G HN 0.514 nan 8.290 nan 0.000 0.535 392 D N -3.816 116.615 120.400 0.051 0.000 2.665 392 D HA 0.400 4.929 4.640 -0.185 0.000 0.287 392 D C 0.602 176.933 176.300 0.052 0.000 1.266 392 D CA -0.161 53.850 54.000 0.019 0.000 0.830 392 D CB 0.572 41.346 40.800 -0.043 0.000 1.356 392 D HN -0.097 nan 8.370 nan 0.000 0.437 393 G N -0.895 107.931 108.800 0.043 0.000 3.371 393 G HA2 0.316 4.165 3.960 -0.185 0.000 0.248 393 G HA3 0.316 4.165 3.960 -0.185 0.000 0.248 393 G C 0.284 175.240 174.900 0.095 0.000 1.161 393 G CA 0.228 45.373 45.100 0.075 0.000 0.796 393 G HN 0.646 nan 8.290 nan 0.000 0.539 394 S N -0.106 115.624 115.700 0.049 0.000 2.617 394 S HA 0.678 5.037 4.470 -0.185 0.000 0.269 394 S C -0.326 174.369 174.600 0.158 0.000 1.292 394 S CA -0.574 57.650 58.200 0.040 0.000 1.010 394 S CB 1.618 64.761 63.200 -0.095 0.000 0.944 394 S HN 0.080 nan 8.310 nan 0.000 0.536 395 I N 1.925 122.570 120.570 0.124 0.000 2.439 395 I HA 0.242 4.301 4.170 -0.185 0.000 0.283 395 I C -0.389 175.796 176.117 0.114 0.000 1.023 395 I CA -0.464 60.914 61.300 0.130 0.000 1.100 395 I CB 2.050 40.034 38.000 -0.026 0.000 1.238 395 I HN 0.567 nan 8.210 nan 0.000 0.445 396 S N 7.063 122.884 115.700 0.201 0.000 2.489 396 S HA 0.540 4.900 4.470 -0.185 0.000 0.277 396 S C -0.188 174.460 174.600 0.079 0.000 1.230 396 S CA -0.499 57.786 58.200 0.142 0.000 1.053 396 S CB 0.645 63.979 63.200 0.223 0.000 0.955 396 S HN 0.349 nan 8.310 nan 0.000 0.488 397 L N 4.694 125.941 121.223 0.041 0.000 2.287 397 L HA 0.574 4.803 4.340 -0.185 0.000 0.287 397 L C -0.562 176.295 176.870 -0.022 0.000 1.022 397 L CA -0.405 54.442 54.840 0.012 0.000 0.814 397 L CB 0.795 42.853 42.059 -0.001 0.000 1.217 397 L HN 0.491 nan 8.230 nan 0.000 0.420 398 I N 1.970 122.579 120.570 0.066 0.000 2.474 398 I HA 0.382 4.441 4.170 -0.185 0.000 0.294 398 I C 0.800 176.926 176.117 0.016 0.000 1.005 398 I CA -0.611 60.739 61.300 0.084 0.000 1.113 398 I CB 1.991 40.149 38.000 0.263 0.000 1.289 398 I HN 0.606 nan 8.210 nan 0.000 0.436 399 G N 2.336 111.089 108.800 -0.078 0.000 2.361 399 G HA2 0.333 4.182 3.960 -0.185 0.000 0.260 399 G HA3 0.333 4.182 3.960 -0.185 0.000 0.260 399 G C 0.508 175.240 174.900 -0.280 0.000 1.261 399 G CA -0.104 44.895 45.100 -0.168 0.000 0.897 399 G HN 0.760 nan 8.290 nan 0.000 0.499 400 T N -0.771 113.632 114.554 -0.252 0.000 3.331 400 T HA 0.265 4.505 4.350 -0.185 0.000 0.282 400 T C -0.260 174.244 174.700 -0.327 0.000 1.010 400 T CA -0.495 61.425 62.100 -0.299 0.000 0.928 400 T CB 0.525 69.444 68.868 0.086 0.000 1.154 400 T HN 0.376 nan 8.240 nan 0.000 0.516 401 D N 1.203 121.379 120.400 -0.374 0.000 2.375 401 D HA 0.417 4.946 4.640 -0.185 0.000 0.259 401 D C -2.210 173.966 176.300 -0.208 0.000 1.235 401 D CA -2.252 51.645 54.000 -0.173 0.000 0.924 401 D CB 2.097 42.895 40.800 -0.004 0.000 1.143 401 D HN -0.046 nan 8.370 nan 0.000 0.529 402 P HA -0.021 nan 4.420 nan 0.000 0.222 402 P C 0.948 178.210 177.300 -0.064 0.000 1.153 402 P CA 0.846 63.824 63.100 -0.204 0.000 0.798 402 P CB 0.497 32.140 31.700 -0.094 0.000 0.796 403 K N -0.471 119.926 120.400 -0.005 0.000 1.973 403 K HA -0.039 4.170 4.320 -0.185 0.000 0.210 403 K C 1.626 178.209 176.600 -0.028 0.000 1.045 403 K CA 1.282 57.572 56.287 0.006 0.000 0.937 403 K CB -0.402 32.120 32.500 0.036 0.000 0.721 403 K HN 0.060 nan 8.250 nan 0.000 0.438 404 N N 0.222 118.916 118.700 -0.010 0.000 2.373 404 N HA -0.019 4.610 4.740 -0.185 0.000 0.181 404 N C -0.178 175.112 175.510 -0.366 0.000 1.082 404 N CA 0.716 53.691 53.050 -0.124 0.000 0.885 404 N CB 0.477 38.924 38.487 -0.066 0.000 0.977 404 N HN 0.263 nan 8.380 nan 0.000 0.462 405 H N -0.730 118.301 119.070 -0.064 0.000 2.511 405 H HA 0.201 4.646 4.556 -0.185 0.000 0.228 405 H C -1.727 173.502 175.328 -0.163 0.000 1.424 405 H CA -1.141 54.864 56.048 -0.070 0.000 1.321 405 H CB 1.211 31.009 29.762 0.060 0.000 1.720 405 H HN 0.050 nan 8.280 nan 0.000 0.512 406 P HA -0.217 nan 4.420 nan 0.000 0.218 406 P C 1.418 178.600 177.300 -0.197 0.000 1.149 406 P CA 1.097 64.100 63.100 -0.163 0.000 0.817 406 P CB 0.570 32.197 31.700 -0.121 0.000 0.785 407 Q N -0.882 118.755 119.800 -0.272 0.000 2.364 407 Q HA -0.146 4.084 4.340 -0.185 0.000 0.207 407 Q C 0.981 176.773 176.000 -0.347 0.000 0.970 407 Q CA 1.468 57.063 55.803 -0.347 0.000 0.888 407 Q CB -0.848 27.591 28.738 -0.499 0.000 0.951 407 Q HN 0.296 nan 8.270 nan 0.000 0.469 408 Y N 0.494 120.743 120.300 -0.084 0.000 2.462 408 Y HA 0.488 5.010 4.550 -0.046 0.000 0.253 408 Y C 1.140 176.888 175.900 -0.252 0.000 1.095 408 Y CA -0.868 57.153 58.100 -0.132 0.000 1.283 408 Y CB -0.120 38.286 38.460 -0.089 0.000 1.138 408 Y HN 0.118 nan 8.280 nan 0.000 0.522 409 A N 0.061 122.725 122.820 -0.260 0.000 2.566 409 A HA 0.037 4.246 4.320 -0.185 0.000 0.245 409 A C 0.075 177.299 177.584 -0.599 0.000 1.056 409 A CA 0.154 51.727 52.037 -0.773 0.000 0.757 409 A CB -1.121 17.270 19.000 -1.014 0.000 0.979 409 A HN 0.721 nan 8.150 nan 0.000 0.508 410 W N 0.261 121.525 121.300 -0.059 0.000 5.121 410 W HA -0.209 4.369 4.660 -0.136 0.000 0.372 410 W C 0.314 176.817 176.519 -0.026 0.000 1.394 410 W CA 0.662 57.971 57.345 -0.059 0.000 0.885 410 W CB -1.489 27.931 29.460 -0.066 0.000 2.520 410 W HN 0.685 nan 8.180 nan 0.000 1.455 411 K N 0.777 121.237 120.400 0.101 0.000 2.318 411 K HA 0.334 4.543 4.320 -0.185 0.000 0.249 411 K C 0.159 176.758 176.600 -0.001 0.000 0.942 411 K CA -1.278 55.041 56.287 0.052 0.000 0.808 411 K CB 1.687 34.203 32.500 0.026 0.000 1.189 411 K HN -0.183 nan 8.250 nan 0.000 0.428 412 K N 3.202 123.600 120.400 -0.003 0.000 2.110 412 K HA 0.036 4.245 4.320 -0.185 0.000 0.260 412 K C 0.701 177.209 176.600 -0.153 0.000 1.126 412 K CA 0.011 56.276 56.287 -0.037 0.000 1.005 412 K CB 0.317 32.822 32.500 0.008 0.000 1.336 412 K HN 0.407 nan 8.250 nan 0.000 0.369 413 V N 2.550 122.285 119.914 -0.297 0.000 2.427 413 V HA -0.073 3.936 4.120 -0.185 0.000 0.248 413 V C 0.597 176.230 176.094 -0.769 0.000 1.051 413 V CA 1.903 63.793 62.300 -0.683 0.000 1.048 413 V CB 0.024 31.262 31.823 -0.975 0.000 0.666 413 V HN 0.798 nan 8.190 nan 0.000 0.456 414 A N -1.125 121.438 122.820 -0.429 0.000 2.581 414 A HA 0.751 4.960 4.320 -0.185 0.000 0.290 414 A C -0.996 176.558 177.584 -0.050 0.000 1.119 414 A CA -0.545 51.380 52.037 -0.186 0.000 0.670 414 A CB 1.629 20.600 19.000 -0.048 0.000 1.280 414 A HN 0.242 nan 8.150 nan 0.000 0.425 415 E N -0.052 120.158 120.200 0.017 0.000 2.314 415 E HA 0.705 4.945 4.350 -0.185 0.000 0.272 415 E C -1.713 174.917 176.600 0.050 0.000 0.884 415 E CA -0.501 55.918 56.400 0.031 0.000 0.753 415 E CB 1.697 31.410 29.700 0.022 0.000 1.213 415 E HN 0.610 nan 8.360 nan 0.000 0.432 416 L N 2.159 123.395 121.223 0.023 0.000 2.303 416 L HA 0.526 4.755 4.340 -0.185 0.000 0.266 416 L C -0.688 176.240 176.870 0.096 0.000 1.011 416 L CA -1.129 53.714 54.840 0.004 0.000 0.818 416 L CB 1.981 43.867 42.059 -0.289 0.000 1.326 416 L HN 0.451 nan 8.230 nan 0.000 0.435 417 Q N 0.986 120.941 119.800 0.258 0.000 2.309 417 Q HA 0.440 4.669 4.340 -0.185 0.000 0.270 417 Q C -0.146 176.177 176.000 0.538 0.000 1.023 417 Q CA -0.322 55.666 55.803 0.309 0.000 0.758 417 Q CB 2.193 31.073 28.738 0.237 0.000 1.247 417 Q HN 0.820 nan 8.270 nan 0.000 0.455 418 G N 0.843 109.855 108.800 0.354 0.000 2.531 418 G HA2 0.131 3.980 3.960 -0.185 0.000 0.281 418 G HA3 0.131 3.980 3.960 -0.185 0.000 0.281 418 G C 0.604 175.504 174.900 0.001 0.000 1.382 418 G CA -0.162 45.012 45.100 0.123 0.000 1.045 418 G HN 0.537 nan 8.290 nan 0.000 0.533 419 Q N -0.718 118.914 119.800 -0.280 0.000 2.167 419 Q HA 0.196 4.425 4.340 -0.185 0.000 0.202 419 Q C 1.131 177.138 176.000 0.011 0.000 0.970 419 Q CA 1.078 56.822 55.803 -0.098 0.000 0.855 419 Q CB 0.005 28.636 28.738 -0.177 0.000 0.911 419 Q HN 0.696 nan 8.270 nan 0.000 0.438 420 G N -1.126 107.677 108.800 0.006 0.000 2.327 420 G HA2 0.322 4.171 3.960 -0.185 0.000 0.291 420 G HA3 0.322 4.171 3.960 -0.185 0.000 0.291 420 G C -0.777 174.143 174.900 0.034 0.000 1.290 420 G CA -0.700 44.417 45.100 0.029 0.000 0.857 420 G HN 0.212 nan 8.290 nan 0.000 0.520 421 G N -1.731 107.090 108.800 0.036 0.000 2.683 421 G HA2 0.555 4.405 3.960 -0.185 0.000 0.260 421 G HA3 0.555 4.405 3.960 -0.185 0.000 0.260 421 G C 1.341 176.268 174.900 0.046 0.000 1.238 421 G CA 1.307 46.435 45.100 0.047 0.000 0.934 421 G HN 2.424 nan 8.290 nan 0.000 0.534 422 G N -1.864 106.972 108.800 0.060 0.000 2.132 422 G HA2 -0.171 3.679 3.960 -0.185 0.000 0.234 422 G HA3 -0.171 3.679 3.960 -0.185 0.000 0.234 422 G C 0.554 175.493 174.900 0.064 0.000 0.989 422 G CA 0.717 45.872 45.100 0.091 0.000 0.676 422 G HN 1.230 nan 8.290 nan 0.000 0.522 423 S N -0.976 114.745 115.700 0.036 0.000 2.565 423 S HA 0.667 5.026 4.470 -0.185 0.000 0.274 423 S C 1.065 175.615 174.600 -0.085 0.000 1.309 423 S CA -0.136 58.068 58.200 0.005 0.000 1.043 423 S CB 1.210 64.436 63.200 0.042 0.000 0.939 423 S HN 0.441 nan 8.310 nan 0.000 0.504 424 L N 3.460 124.591 121.223 -0.154 0.000 2.694 424 L HA 0.597 4.827 4.340 -0.185 0.000 0.228 424 L C -1.026 175.470 176.870 -0.624 0.000 1.048 424 L CA 0.825 55.368 54.840 -0.494 0.000 0.887 424 L CB 0.219 41.950 42.059 -0.546 0.000 1.265 424 L HN 0.636 nan 8.230 nan 0.000 0.492 425 F N -0.651 119.385 119.950 0.144 0.000 2.581 425 F HA 0.505 4.921 4.527 -0.185 0.000 0.311 425 F C -0.413 175.456 175.800 0.115 0.000 1.113 425 F CA -0.875 57.204 58.000 0.132 0.000 0.935 425 F CB 1.923 40.984 39.000 0.103 0.000 1.232 425 F HN -0.333 nan 8.300 nan 0.000 0.445 426 I N 3.035 123.758 120.570 0.254 0.000 2.474 426 I HA 0.640 4.699 4.170 -0.185 0.000 0.294 426 I C -1.250 175.006 176.117 0.231 0.000 1.005 426 I CA -0.604 60.815 61.300 0.199 0.000 1.113 426 I CB 1.513 39.552 38.000 0.064 0.000 1.289 426 I HN 0.573 nan 8.210 nan 0.000 0.436 427 K N 3.811 124.399 120.400 0.314 0.000 2.482 427 K HA 0.758 4.967 4.320 -0.185 0.000 0.257 427 K C -1.079 175.803 176.600 0.470 0.000 0.969 427 K CA -0.452 56.059 56.287 0.375 0.000 0.842 427 K CB 2.227 34.964 32.500 0.396 0.000 1.359 427 K HN 0.661 nan 8.250 nan 0.000 0.441 428 T N -0.022 114.760 114.554 0.380 0.000 2.677 428 T HA 0.379 4.618 4.350 -0.185 0.000 0.305 428 T C -2.314 172.259 174.700 -0.212 0.000 1.569 428 T CA -0.527 61.701 62.100 0.214 0.000 0.984 428 T CB 0.593 69.551 68.868 0.150 0.000 1.629 428 T HN 0.575 nan 8.240 nan 0.000 0.494 429 H N 0.480 119.300 119.070 -0.416 0.000 3.046 429 H HA 0.352 4.798 4.556 -0.184 0.000 0.363 429 H C -2.433 172.819 175.328 -0.128 0.000 1.203 429 H CA -1.356 54.437 56.048 -0.424 0.000 1.169 429 H CB 2.454 31.680 29.762 -0.894 0.000 1.851 429 H HN 0.326 nan 8.280 nan 0.000 0.546 430 P HA -0.201 nan 4.420 nan 0.000 0.217 430 P C 1.213 178.604 177.300 0.150 0.000 1.162 430 P CA 1.646 64.735 63.100 -0.019 0.000 0.901 430 P CB 0.391 32.017 31.700 -0.124 0.000 0.793 431 K N -0.540 120.067 120.400 0.346 0.000 2.283 431 K HA 0.016 4.225 4.320 -0.185 0.000 0.202 431 K C 1.204 177.919 176.600 0.192 0.000 1.048 431 K CA 0.572 57.001 56.287 0.235 0.000 0.948 431 K CB -0.698 31.927 32.500 0.209 0.000 0.742 431 K HN 0.155 nan 8.250 nan 0.000 0.458 432 S N 0.904 116.743 115.700 0.232 0.000 2.586 432 S HA 0.148 4.507 4.470 -0.185 0.000 0.274 432 S C 0.750 175.435 174.600 0.142 0.000 1.281 432 S CA -0.559 57.789 58.200 0.248 0.000 1.035 432 S CB 0.996 64.454 63.200 0.429 0.000 0.962 432 S HN 0.269 nan 8.310 nan 0.000 0.512 433 S N 2.524 118.257 115.700 0.056 0.000 2.602 433 S HA 0.345 4.704 4.470 -0.185 0.000 0.240 433 S C -0.172 174.265 174.600 -0.272 0.000 0.992 433 S CA -0.423 57.710 58.200 -0.112 0.000 0.971 433 S CB -0.370 62.731 63.200 -0.164 0.000 0.855 433 S HN 0.790 nan 8.310 nan 0.000 0.481 434 H N 0.174 119.290 119.070 0.076 0.000 2.670 434 H HA 0.744 5.189 4.556 -0.184 0.000 0.361 434 H C -1.214 174.090 175.328 -0.040 0.000 1.169 434 H CA -0.868 55.156 56.048 -0.041 0.000 1.198 434 H CB 1.673 31.354 29.762 -0.136 0.000 1.700 434 H HN 0.181 nan 8.280 nan 0.000 0.542 435 L N 2.874 124.090 121.223 -0.011 0.000 2.404 435 L HA 0.357 4.587 4.340 -0.185 0.000 0.272 435 L C -1.830 175.095 176.870 0.091 0.000 0.980 435 L CA -0.431 54.443 54.840 0.056 0.000 0.836 435 L CB 0.311 42.323 42.059 -0.077 0.000 1.238 435 L HN 0.534 nan 8.230 nan 0.000 0.408 436 Y N 4.029 124.514 120.300 0.308 0.000 2.420 436 Y HA 0.728 5.167 4.550 -0.185 0.000 0.334 436 Y C 0.005 176.070 175.900 0.275 0.000 1.094 436 Y CA -0.777 57.505 58.100 0.303 0.000 1.126 436 Y CB 2.037 40.697 38.460 0.333 0.000 1.217 436 Y HN 0.409 nan 8.280 nan 0.000 0.462 437 V N 1.367 121.518 119.914 0.395 0.000 2.668 437 V HA 0.607 4.616 4.120 -0.185 0.000 0.304 437 V C -1.313 174.904 176.094 0.204 0.000 1.071 437 V CA -0.780 61.689 62.300 0.281 0.000 0.894 437 V CB 1.524 33.486 31.823 0.233 0.000 1.008 437 V HN 0.841 nan 8.190 nan 0.000 0.425 438 D N 3.426 123.950 120.400 0.207 0.000 2.432 438 D HA 0.675 5.205 4.640 -0.185 0.000 0.258 438 D C 0.365 176.697 176.300 0.055 0.000 1.146 438 D CA 0.180 54.261 54.000 0.135 0.000 1.015 438 D CB 1.641 42.562 40.800 0.203 0.000 1.107 438 D HN 0.869 nan 8.370 nan 0.000 0.529 439 T N -4.155 110.400 114.554 0.001 0.000 3.866 439 T HA 0.220 4.459 4.350 -0.185 0.000 0.241 439 T C 0.784 175.450 174.700 -0.057 0.000 1.017 439 T CA -0.642 61.445 62.100 -0.022 0.000 1.300 439 T CB -0.455 68.391 68.868 -0.037 0.000 0.968 439 T HN 0.309 nan 8.240 nan 0.000 0.595 440 T N 1.376 115.867 114.554 -0.105 0.000 2.649 440 T HA -0.125 4.114 4.350 -0.185 0.000 0.268 440 T C 0.585 175.057 174.700 -0.381 0.000 1.036 440 T CA 1.750 63.682 62.100 -0.279 0.000 1.157 440 T CB -0.425 68.177 68.868 -0.443 0.000 0.861 440 T HN 0.538 nan 8.240 nan 0.000 0.445 441 F N 1.129 121.078 119.950 -0.002 0.000 2.639 441 F HA 0.363 4.779 4.527 -0.185 0.000 0.300 441 F C 0.964 176.740 175.800 -0.040 0.000 1.109 441 F CA -1.361 56.622 58.000 -0.029 0.000 1.335 441 F CB -0.421 38.560 39.000 -0.031 0.000 1.014 441 F HN 0.025 nan 8.300 nan 0.000 0.537 442 N N 3.526 122.275 118.700 0.081 0.000 2.483 442 N HA 0.007 4.636 4.740 -0.185 0.000 0.264 442 N C -1.442 174.084 175.510 0.026 0.000 1.197 442 N CA -1.016 52.059 53.050 0.041 0.000 0.927 442 N CB 1.234 39.724 38.487 0.005 0.000 1.065 442 N HN -0.014 nan 8.380 nan 0.000 0.461 443 P HA -0.104 nan 4.420 nan 0.000 0.226 443 P C -0.158 177.134 177.300 -0.014 0.000 1.146 443 P CA 0.856 63.956 63.100 0.000 0.000 0.773 443 P CB 0.239 31.933 31.700 -0.010 0.000 0.772 444 D N -1.027 119.363 120.400 -0.017 0.000 2.210 444 D HA 0.410 4.939 4.640 -0.185 0.000 0.249 444 D C 1.252 177.529 176.300 -0.037 0.000 1.062 444 D CA -0.457 53.527 54.000 -0.026 0.000 0.891 444 D CB 1.345 42.130 40.800 -0.025 0.000 1.186 444 D HN -0.171 nan 8.370 nan 0.000 0.432 445 A N 4.063 126.858 122.820 -0.043 0.000 1.872 445 A HA -0.081 4.129 4.320 -0.185 0.000 0.214 445 A C 2.068 179.613 177.584 -0.066 0.000 1.187 445 A CA 1.049 53.053 52.037 -0.054 0.000 0.614 445 A CB -0.393 18.577 19.000 -0.051 0.000 0.826 445 A HN 0.685 nan 8.150 nan 0.000 0.442 446 R N -0.254 120.209 120.500 -0.062 0.000 2.081 446 R HA -0.077 4.152 4.340 -0.185 0.000 0.235 446 R C 1.869 178.116 176.300 -0.089 0.000 1.131 446 R CA 1.745 57.799 56.100 -0.077 0.000 0.960 446 R CB -0.348 29.913 30.300 -0.065 0.000 0.856 446 R HN 0.563 nan 8.270 nan 0.000 0.436 447 I N 0.415 120.943 120.570 -0.071 0.000 2.286 447 I HA -0.223 3.836 4.170 -0.185 0.000 0.245 447 I C 2.349 178.415 176.117 -0.086 0.000 1.104 447 I CA 1.407 62.661 61.300 -0.076 0.000 1.397 447 I CB -0.257 37.713 38.000 -0.050 0.000 1.072 447 I HN 0.301 nan 8.210 nan 0.000 0.417 448 S N 0.098 115.753 115.700 -0.075 0.000 2.474 448 S HA -0.164 4.195 4.470 -0.185 0.000 0.235 448 S C 1.667 176.208 174.600 -0.099 0.000 0.997 448 S CA 0.733 58.884 58.200 -0.082 0.000 0.949 448 S CB -0.301 62.854 63.200 -0.076 0.000 0.766 448 S HN 0.520 nan 8.310 nan 0.000 0.517 449 Q N 1.267 121.001 119.800 -0.109 0.000 2.280 449 Q HA 0.254 4.483 4.340 -0.185 0.000 0.201 449 Q C 0.208 176.098 176.000 -0.183 0.000 0.890 449 Q CA 0.099 55.825 55.803 -0.127 0.000 0.947 449 Q CB 0.529 29.196 28.738 -0.118 0.000 1.081 449 Q HN 0.758 nan 8.270 nan 0.000 0.502 450 S N -1.024 114.562 115.700 -0.189 0.000 2.661 450 S HA 0.752 5.111 4.470 -0.185 0.000 0.285 450 S C -0.427 174.039 174.600 -0.223 0.000 1.138 450 S CA -0.895 57.150 58.200 -0.258 0.000 0.855 450 S CB 1.857 64.905 63.200 -0.254 0.000 1.136 450 S HN 0.043 nan 8.310 nan 0.000 0.484 451 V N -2.084 117.669 119.914 -0.269 0.000 3.046 451 V HA 1.022 5.031 4.120 -0.185 0.000 0.316 451 V C -0.102 175.887 176.094 -0.175 0.000 1.104 451 V CA -0.914 61.286 62.300 -0.166 0.000 1.006 451 V CB 1.017 32.761 31.823 -0.132 0.000 1.058 451 V HN 1.524 nan 8.190 nan 0.000 0.440 452 A N 1.853 124.580 122.820 -0.156 0.000 2.325 452 A HA 0.912 5.121 4.320 -0.185 0.000 0.333 452 A C -0.670 176.819 177.584 -0.158 0.000 1.155 452 A CA -0.701 51.147 52.037 -0.316 0.000 0.814 452 A CB 1.599 20.175 19.000 -0.706 0.000 1.206 452 A HN 1.426 nan 8.150 nan 0.000 0.482 453 V N 1.829 121.590 119.914 -0.255 0.000 2.638 453 V HA 0.556 4.565 4.120 -0.185 0.000 0.306 453 V C -1.134 174.796 176.094 -0.273 0.000 1.052 453 V CA -0.312 61.842 62.300 -0.242 0.000 0.885 453 V CB 1.287 32.925 31.823 -0.309 0.000 0.999 453 V HN 0.756 nan 8.190 nan 0.000 0.424 454 F N 1.384 121.310 119.950 -0.039 0.000 2.523 454 F HA 0.547 4.966 4.527 -0.181 0.000 0.329 454 F C 0.259 176.054 175.800 -0.008 0.000 1.061 454 F CA -0.766 57.240 58.000 0.011 0.000 0.967 454 F CB 1.370 40.367 39.000 -0.005 0.000 1.218 454 F HN 0.385 nan 8.300 nan 0.000 0.480 455 D N 1.974 122.478 120.400 0.173 0.000 2.317 455 D HA 0.276 4.805 4.640 -0.185 0.000 0.234 455 D C 0.593 176.879 176.300 -0.023 0.000 1.112 455 D CA -0.009 54.009 54.000 0.030 0.000 0.840 455 D CB 1.132 41.946 40.800 0.024 0.000 1.078 455 D HN 0.483 nan 8.370 nan 0.000 0.486 456 L N 3.027 124.177 121.223 -0.121 0.000 2.478 456 L HA 0.054 4.283 4.340 -0.185 0.000 0.223 456 L C 1.822 178.639 176.870 -0.088 0.000 1.140 456 L CA 0.534 55.284 54.840 -0.150 0.000 0.842 456 L CB 0.053 41.964 42.059 -0.246 0.000 0.953 456 L HN 0.201 nan 8.230 nan 0.000 0.452 457 K N 0.087 120.438 120.400 -0.081 0.000 2.404 457 K HA 0.063 4.272 4.320 -0.185 0.000 0.194 457 K C 0.085 176.661 176.600 -0.041 0.000 1.023 457 K CA 0.066 56.319 56.287 -0.057 0.000 1.094 457 K CB 0.196 32.661 32.500 -0.058 0.000 0.841 457 K HN 0.049 nan 8.250 nan 0.000 0.523 458 N N 0.505 119.186 118.700 -0.033 0.000 2.926 458 N HA 0.080 4.709 4.740 -0.185 0.000 0.201 458 N C -0.117 175.405 175.510 0.020 0.000 1.419 458 N CA -0.023 53.021 53.050 -0.010 0.000 0.838 458 N CB -0.013 38.473 38.487 -0.002 0.000 1.534 458 N HN -0.083 nan 8.380 nan 0.000 0.569 459 L N -0.325 120.906 121.223 0.014 0.000 2.549 459 L HA -0.020 4.209 4.340 -0.185 0.000 0.230 459 L C 0.997 177.930 176.870 0.105 0.000 1.162 459 L CA 0.725 55.607 54.840 0.070 0.000 0.834 459 L CB -0.001 42.086 42.059 0.045 0.000 0.947 459 L HN 0.390 nan 8.230 nan 0.000 0.452 460 D N 0.634 121.076 120.400 0.071 0.000 2.183 460 D HA -0.002 4.527 4.640 -0.185 0.000 0.203 460 D C 1.198 177.539 176.300 0.068 0.000 0.969 460 D CA 0.693 54.735 54.000 0.070 0.000 0.842 460 D CB 0.113 40.940 40.800 0.044 0.000 0.957 460 D HN 0.286 nan 8.370 nan 0.000 0.484 461 A N 1.040 123.894 122.820 0.057 0.000 2.407 461 A HA 0.157 4.366 4.320 -0.185 0.000 0.248 461 A C 0.695 178.303 177.584 0.040 0.000 1.082 461 A CA -0.283 51.772 52.037 0.029 0.000 0.785 461 A CB 0.667 19.674 19.000 0.012 0.000 1.020 461 A HN -0.036 nan 8.150 nan 0.000 0.489 462 K N 0.150 120.518 120.400 -0.054 0.000 2.187 462 K HA 0.231 4.440 4.320 -0.185 0.000 0.247 462 K C -0.475 175.964 176.600 -0.267 0.000 1.019 462 K CA -0.126 56.051 56.287 -0.183 0.000 0.893 462 K CB 0.120 32.413 32.500 -0.344 0.000 1.025 462 K HN 0.683 nan 8.250 nan 0.000 0.500 463 Y N -0.382 119.712 120.300 -0.344 0.000 2.301 463 Y HA 0.220 4.658 4.550 -0.186 0.000 0.328 463 Y C -0.096 175.602 175.900 -0.338 0.000 1.242 463 Y CA -0.818 56.907 58.100 -0.627 0.000 1.323 463 Y CB 0.338 38.083 38.460 -1.191 0.000 1.266 463 Y HN 0.393 nan 8.280 nan 0.000 0.527 464 Q N 1.356 121.116 119.800 -0.068 0.000 2.214 464 Q HA 0.609 4.839 4.340 -0.185 0.000 0.251 464 Q C -1.227 174.784 176.000 0.019 0.000 0.936 464 Q CA -1.204 54.578 55.803 -0.035 0.000 0.894 464 Q CB 2.424 31.133 28.738 -0.049 0.000 1.252 464 Q HN 0.646 nan 8.270 nan 0.000 0.448 465 V N 2.913 122.821 119.914 -0.009 0.000 2.398 465 V HA 0.245 4.254 4.120 -0.185 0.000 0.286 465 V C -0.747 175.231 176.094 -0.194 0.000 1.026 465 V CA -0.674 61.579 62.300 -0.079 0.000 0.868 465 V CB 1.231 33.022 31.823 -0.054 0.000 0.982 465 V HN 0.511 nan 8.190 nan 0.000 0.443 466 L N 8.407 129.455 121.223 -0.292 0.000 2.262 466 L HA 0.466 4.695 4.340 -0.185 0.000 0.288 466 L C -1.944 174.480 176.870 -0.745 0.000 1.035 466 L CA -1.843 52.674 54.840 -0.537 0.000 0.820 466 L CB 1.688 43.501 42.059 -0.411 0.000 1.204 466 L HN 0.432 nan 8.230 nan 0.000 0.424 467 P HA 0.076 nan 4.420 nan 0.000 0.230 467 P C 1.023 177.719 177.300 -1.007 0.000 1.791 467 P CA -0.224 62.374 63.100 -0.836 0.000 1.020 467 P CB 0.201 31.475 31.700 -0.710 0.000 1.977 468 I N 1.683 121.807 120.570 -0.742 0.000 2.118 468 I HA -0.261 3.798 4.170 -0.185 0.000 0.241 468 I C 2.400 178.392 176.117 -0.209 0.000 1.070 468 I CA 1.727 62.758 61.300 -0.449 0.000 1.327 468 I CB -2.025 35.686 38.000 -0.481 0.000 1.034 468 I HN 0.162 nan 8.210 nan 0.000 0.405 469 A N 0.340 123.036 122.820 -0.206 0.000 1.877 469 A HA -0.257 3.952 4.320 -0.185 0.000 0.216 469 A C 2.395 179.937 177.584 -0.071 0.000 1.186 469 A CA 1.925 53.898 52.037 -0.106 0.000 0.620 469 A CB -0.796 18.141 19.000 -0.105 0.000 0.822 469 A HN 0.555 nan 8.150 nan 0.000 0.443 470 E N -1.418 118.706 120.200 -0.127 0.000 2.110 470 E HA -0.225 4.014 4.350 -0.185 0.000 0.193 470 E C 1.686 178.333 176.600 0.078 0.000 0.988 470 E CA 1.250 57.612 56.400 -0.063 0.000 0.804 470 E CB -0.196 29.427 29.700 -0.128 0.000 0.745 470 E HN 0.771 nan 8.360 nan 0.000 0.458 471 W N 0.335 121.585 121.300 -0.084 0.000 2.425 471 W HA 0.062 4.611 4.660 -0.185 0.000 0.277 471 W C 2.319 178.791 176.519 -0.079 0.000 1.231 471 W CA 0.941 58.236 57.345 -0.084 0.000 1.248 471 W CB -0.830 28.567 29.460 -0.105 0.000 1.117 471 W HN 0.196 nan 8.180 nan 0.000 0.568 472 A N -0.207 122.703 122.820 0.151 0.000 2.066 472 A HA -0.125 4.085 4.320 -0.185 0.000 0.218 472 A C 0.751 178.356 177.584 0.036 0.000 1.157 472 A CA 1.323 53.398 52.037 0.063 0.000 0.670 472 A CB -0.634 18.387 19.000 0.036 0.000 0.804 472 A HN 0.159 nan 8.150 nan 0.000 0.453 473 D N -1.696 118.729 120.400 0.041 0.000 2.812 473 D HA -0.144 4.385 4.640 -0.185 0.000 0.237 473 D C 0.333 176.639 176.300 0.010 0.000 1.162 473 D CA 0.751 54.764 54.000 0.022 0.000 0.740 473 D CB -1.413 39.398 40.800 0.017 0.000 1.000 473 D HN 0.452 nan 8.370 nan 0.000 0.416 474 L N -0.246 120.981 121.223 0.007 0.000 2.470 474 L HA 0.405 4.634 4.340 -0.185 0.000 0.219 474 L C 2.049 178.919 176.870 0.000 0.000 1.071 474 L CA 0.448 55.290 54.840 0.004 0.000 0.850 474 L CB -0.096 41.966 42.059 0.006 0.000 1.040 474 L HN 0.553 nan 8.230 nan 0.000 0.475 475 G N 1.181 109.979 108.800 -0.004 0.000 2.513 475 G HA2 -0.217 3.632 3.960 -0.185 0.000 0.227 475 G HA3 -0.217 3.632 3.960 -0.185 0.000 0.227 475 G C -0.327 174.566 174.900 -0.011 0.000 1.176 475 G CA -0.064 45.032 45.100 -0.006 0.000 0.967 475 G HN 0.390 nan 8.290 nan 0.000 0.587 476 E N 0.634 120.828 120.200 -0.010 0.000 2.392 476 E HA 0.508 4.748 4.350 -0.185 0.000 0.259 476 E C 0.502 177.092 176.600 -0.017 0.000 1.108 476 E CA -0.078 56.313 56.400 -0.014 0.000 0.916 476 E CB 1.094 30.788 29.700 -0.011 0.000 0.989 476 E HN 2.470 nan 8.360 nan 0.000 0.432 477 G N -0.222 108.562 108.800 -0.026 0.000 2.406 477 G HA2 0.153 4.002 3.960 -0.185 0.000 0.680 477 G HA3 0.153 4.002 3.960 -0.185 0.000 0.680 477 G C 0.250 175.119 174.900 -0.052 0.000 1.338 477 G CA -0.228 44.850 45.100 -0.036 0.000 0.941 477 G HN 0.750 nan 8.290 nan 0.000 0.633 478 A N 0.348 123.122 122.820 -0.076 0.000 1.933 478 A HA 0.250 4.459 4.320 -0.185 0.000 0.218 478 A C 1.582 179.111 177.584 -0.092 0.000 1.175 478 A CA 2.291 54.272 52.037 -0.094 0.000 0.628 478 A CB -0.658 18.261 19.000 -0.135 0.000 0.814 478 A HN 1.798 nan 8.150 nan 0.000 0.444 479 K N -0.572 119.778 120.400 -0.084 0.000 3.257 479 K HA -0.180 4.029 4.320 -0.185 0.000 0.270 479 K C -0.771 175.794 176.600 -0.058 0.000 0.984 479 K CA 0.606 56.862 56.287 -0.052 0.000 0.739 479 K CB -1.312 31.164 32.500 -0.041 0.000 1.351 479 K HN 0.615 nan 8.250 nan 0.000 0.463 480 R N 0.765 121.213 120.500 -0.087 0.000 2.370 480 R HA 0.168 4.397 4.340 -0.185 0.000 0.309 480 R C 0.453 176.772 176.300 0.032 0.000 1.059 480 R CA -0.323 55.727 56.100 -0.083 0.000 0.981 480 R CB 0.704 30.880 30.300 -0.207 0.000 0.972 480 R HN -0.004 nan 8.270 nan 0.000 0.437 481 V N 4.290 124.204 119.914 -0.000 0.000 2.686 481 V HA 0.380 4.390 4.120 -0.185 0.000 0.295 481 V C 0.128 176.280 176.094 0.097 0.000 1.057 481 V CA -0.288 62.042 62.300 0.049 0.000 1.012 481 V CB 1.643 33.446 31.823 -0.033 0.000 1.006 481 V HN 0.508 nan 8.190 nan 0.000 0.477 482 V N 4.293 124.302 119.914 0.159 0.000 3.120 482 V HA 0.478 4.487 4.120 -0.185 0.000 0.303 482 V C -0.518 175.653 176.094 0.129 0.000 1.238 482 V CA -0.458 61.949 62.300 0.178 0.000 1.008 482 V CB 1.935 33.851 31.823 0.156 0.000 1.064 482 V HN 1.065 nan 8.190 nan 0.000 0.434 483 Q N 3.718 123.615 119.800 0.162 0.000 2.412 483 Q HA -0.117 4.112 4.340 -0.185 0.000 0.305 483 Q C -2.444 173.438 176.000 -0.197 0.000 1.278 483 Q CA 0.370 56.063 55.803 -0.183 0.000 0.910 483 Q CB -0.263 28.023 28.738 -0.754 0.000 1.000 483 Q HN 0.584 nan 8.270 nan 0.000 0.299 484 P HA 0.118 nan 4.420 nan 0.000 0.271 484 P C -0.805 176.303 177.300 -0.319 0.000 1.216 484 P CA 0.420 63.208 63.100 -0.520 0.000 0.776 484 P CB 0.988 32.477 31.700 -0.351 0.000 0.881 485 E N 2.073 122.062 120.200 -0.352 0.000 2.307 485 E HA 0.329 4.569 4.350 -0.185 0.000 0.280 485 E C -1.547 175.082 176.600 0.048 0.000 0.900 485 E CA -0.590 55.773 56.400 -0.061 0.000 0.790 485 E CB 0.474 30.116 29.700 -0.097 0.000 1.261 485 E HN 0.182 nan 8.360 nan 0.000 0.405 486 Y N 2.396 122.711 120.300 0.026 0.000 2.295 486 Y HA 0.276 4.716 4.550 -0.184 0.000 0.331 486 Y C 1.249 177.198 175.900 0.081 0.000 1.311 486 Y CA -0.149 57.999 58.100 0.080 0.000 1.430 486 Y CB 0.577 39.101 38.460 0.106 0.000 1.339 486 Y HN 0.640 nan 8.280 nan 0.000 0.552 487 N N 0.471 119.339 118.700 0.280 0.000 2.448 487 N HA 0.102 4.731 4.740 -0.185 0.000 0.274 487 N C 0.634 176.192 175.510 0.079 0.000 1.239 487 N CA -0.611 52.535 53.050 0.160 0.000 0.982 487 N CB 0.497 39.153 38.487 0.282 0.000 1.199 487 N HN 0.679 nan 8.380 nan 0.000 0.576 488 K N -0.055 120.357 120.400 0.021 0.000 2.103 488 K HA -0.098 4.112 4.320 -0.185 0.000 0.207 488 K C 1.805 178.393 176.600 -0.020 0.000 1.048 488 K CA 1.036 57.331 56.287 0.014 0.000 0.930 488 K CB 0.016 32.441 32.500 -0.125 0.000 0.716 488 K HN 0.518 nan 8.250 nan 0.000 0.444 489 R N -0.871 119.609 120.500 -0.032 0.000 2.148 489 R HA -0.047 4.182 4.340 -0.185 0.000 0.223 489 R C 0.876 177.105 176.300 -0.119 0.000 1.088 489 R CA 1.002 57.078 56.100 -0.040 0.000 0.985 489 R CB 0.035 30.336 30.300 0.001 0.000 0.880 489 R HN 0.539 nan 8.270 nan 0.000 0.451 490 G N 1.276 109.934 108.800 -0.235 0.000 2.136 490 G HA2 -0.267 3.582 3.960 -0.185 0.000 0.242 490 G HA3 -0.267 3.582 3.960 -0.185 0.000 0.242 490 G C 0.084 175.003 174.900 0.032 0.000 0.989 490 G CA 0.677 45.481 45.100 -0.493 0.000 0.682 490 G HN 0.622 nan 8.290 nan 0.000 0.522 491 D N -0.557 119.891 120.400 0.080 0.000 2.398 491 D HA 0.248 4.777 4.640 -0.185 0.000 0.210 491 D C 0.631 176.997 176.300 0.109 0.000 1.094 491 D CA 0.287 54.358 54.000 0.117 0.000 0.839 491 D CB 0.383 41.232 40.800 0.083 0.000 0.963 491 D HN 0.506 nan 8.370 nan 0.000 0.506 492 E N 0.057 120.328 120.200 0.119 0.000 2.234 492 E HA 0.504 4.743 4.350 -0.185 0.000 0.266 492 E C -1.304 175.296 176.600 -0.000 0.000 0.877 492 E CA -1.004 55.454 56.400 0.097 0.000 0.758 492 E CB 3.023 32.879 29.700 0.259 0.000 1.170 492 E HN -0.136 nan 8.360 nan 0.000 0.415 493 V N 2.825 122.611 119.914 -0.213 0.000 2.459 493 V HA 0.405 4.415 4.120 -0.185 0.000 0.295 493 V C -0.916 174.994 176.094 -0.306 0.000 1.029 493 V CA -0.828 61.138 62.300 -0.556 0.000 0.874 493 V CB 0.691 31.822 31.823 -1.153 0.000 0.985 493 V HN 0.599 nan 8.190 nan 0.000 0.438 494 W N 3.746 124.644 121.300 -0.669 0.000 2.578 494 W HA 0.825 5.374 4.660 -0.185 0.000 0.346 494 W C -0.681 175.374 176.519 -0.774 0.000 1.075 494 W CA -1.035 55.996 57.345 -0.523 0.000 1.233 494 W CB 1.136 30.321 29.460 -0.457 0.000 1.358 494 W HN 0.338 nan 8.180 nan 0.000 0.574 495 F N 0.546 120.494 119.950 -0.003 0.000 2.599 495 F HA 0.521 4.937 4.527 -0.185 0.000 0.311 495 F C 0.126 175.911 175.800 -0.026 0.000 1.076 495 F CA -1.143 56.836 58.000 -0.035 0.000 0.937 495 F CB 1.799 40.766 39.000 -0.054 0.000 1.282 495 F HN -0.054 nan 8.300 nan 0.000 0.460 496 S N 1.117 116.915 115.700 0.162 0.000 2.451 496 S HA 0.598 4.957 4.470 -0.185 0.000 0.301 496 S C -0.801 173.872 174.600 0.123 0.000 1.116 496 S CA -0.695 57.560 58.200 0.092 0.000 1.093 496 S CB 1.656 64.859 63.200 0.006 0.000 1.017 496 S HN 0.331 nan 8.310 nan 0.000 0.482 497 V N 4.362 124.341 119.914 0.108 0.000 2.288 497 V HA 0.190 4.199 4.120 -0.185 0.000 0.266 497 V C -0.661 175.540 176.094 0.179 0.000 1.048 497 V CA -0.673 61.692 62.300 0.109 0.000 0.842 497 V CB 0.036 31.893 31.823 0.056 0.000 1.064 497 V HN 0.900 nan 8.190 nan 0.000 0.472 498 W N 6.583 127.869 121.300 -0.024 0.000 2.497 498 W HA 0.350 4.899 4.660 -0.185 0.000 0.354 498 W C 0.035 176.544 176.519 -0.015 0.000 1.111 498 W CA -0.645 56.688 57.345 -0.021 0.000 1.510 498 W CB -0.102 29.336 29.460 -0.036 0.000 1.466 498 W HN 0.451 nan 8.180 nan 0.000 0.409 499 N N 2.303 121.118 118.700 0.192 0.000 2.483 499 N HA 0.549 5.178 4.740 -0.185 0.000 0.285 499 N C 0.223 175.758 175.510 0.042 0.000 1.210 499 N CA -0.252 52.816 53.050 0.030 0.000 0.931 499 N CB 1.437 39.949 38.487 0.040 0.000 1.220 499 N HN 0.425 nan 8.380 nan 0.000 0.542 500 G N -0.043 108.750 108.800 -0.012 0.000 2.690 500 G HA2 0.004 3.853 3.960 -0.185 0.000 0.239 500 G HA3 0.004 3.853 3.960 -0.185 0.000 0.239 500 G C 1.048 175.991 174.900 0.073 0.000 1.233 500 G CA -0.039 45.072 45.100 0.019 0.000 0.847 500 G HN 0.730 nan 8.290 nan 0.000 0.588 501 K N -0.404 120.051 120.400 0.092 0.000 2.209 501 K HA -0.083 4.126 4.320 -0.185 0.000 0.204 501 K C 1.345 177.987 176.600 0.069 0.000 1.048 501 K CA 1.699 58.044 56.287 0.097 0.000 0.940 501 K CB -0.034 32.533 32.500 0.111 0.000 0.729 501 K HN 0.487 nan 8.250 nan 0.000 0.451 502 N N 0.529 119.262 118.700 0.054 0.000 2.280 502 N HA 0.039 4.668 4.740 -0.185 0.000 0.192 502 N C -0.531 174.998 175.510 0.031 0.000 1.109 502 N CA -0.216 52.858 53.050 0.041 0.000 0.855 502 N CB 0.383 38.891 38.487 0.034 0.000 0.974 502 N HN 0.210 nan 8.380 nan 0.000 0.482 503 D N -0.514 119.906 120.400 0.033 0.000 2.616 503 D HA 0.321 4.850 4.640 -0.185 0.000 0.260 503 D C -0.374 175.945 176.300 0.033 0.000 1.158 503 D CA -0.187 53.828 54.000 0.025 0.000 1.085 503 D CB 1.394 42.202 40.800 0.014 0.000 1.222 503 D HN -0.194 nan 8.370 nan 0.000 0.626 504 S N -0.343 115.373 115.700 0.027 0.000 2.472 504 S HA 0.576 4.935 4.470 -0.185 0.000 0.303 504 S C -0.263 174.359 174.600 0.037 0.000 1.099 504 S CA -0.614 57.605 58.200 0.031 0.000 1.077 504 S CB 1.621 64.834 63.200 0.021 0.000 1.031 504 S HN 0.278 nan 8.310 nan 0.000 0.487 505 S N 1.133 116.862 115.700 0.048 0.000 2.798 505 S HA 1.010 5.369 4.470 -0.185 0.000 0.312 505 S C -0.424 174.200 174.600 0.041 0.000 1.122 505 S CA -0.699 57.536 58.200 0.059 0.000 0.949 505 S CB 1.661 64.918 63.200 0.096 0.000 1.235 505 S HN 1.045 nan 8.310 nan 0.000 0.552 506 A N 0.284 123.129 122.820 0.042 0.000 2.586 506 A HA 0.660 4.869 4.320 -0.185 0.000 0.291 506 A C -2.271 175.324 177.584 0.018 0.000 1.062 506 A CA -0.728 51.320 52.037 0.018 0.000 0.666 506 A CB 0.564 19.566 19.000 0.003 0.000 1.281 506 A HN 0.596 nan 8.150 nan 0.000 0.421 507 L N 1.079 122.292 121.223 -0.017 0.000 2.305 507 L HA 0.591 4.821 4.340 -0.185 0.000 0.284 507 L C -0.874 175.924 176.870 -0.121 0.000 1.013 507 L CA -0.999 53.824 54.840 -0.029 0.000 0.819 507 L CB 1.686 43.738 42.059 -0.011 0.000 1.227 507 L HN 0.434 nan 8.230 nan 0.000 0.417 508 V N 4.484 124.368 119.914 -0.049 0.000 2.370 508 V HA 0.338 4.347 4.120 -0.185 0.000 0.279 508 V C 0.201 176.223 176.094 -0.119 0.000 1.029 508 V CA -0.578 61.687 62.300 -0.058 0.000 0.870 508 V CB 1.961 33.830 31.823 0.078 0.000 0.984 508 V HN 0.423 nan 8.190 nan 0.000 0.451 509 V N 5.990 125.684 119.914 -0.368 0.000 2.481 509 V HA 0.540 4.549 4.120 -0.185 0.000 0.286 509 V C -0.021 175.946 176.094 -0.212 0.000 1.042 509 V CA -0.473 61.517 62.300 -0.517 0.000 0.928 509 V CB 1.834 33.100 31.823 -0.929 0.000 0.986 509 V HN 0.583 nan 8.190 nan 0.000 0.462 510 V N 2.556 122.412 119.914 -0.097 0.000 2.680 510 V HA 0.378 4.387 4.120 -0.185 0.000 0.309 510 V C -0.411 175.664 176.094 -0.031 0.000 1.052 510 V CA -0.721 61.578 62.300 -0.001 0.000 0.908 510 V CB 2.174 34.130 31.823 0.222 0.000 1.001 510 V HN 0.895 nan 8.190 nan 0.000 0.431 511 D N 2.545 122.926 120.400 -0.032 0.000 2.338 511 D HA 0.047 4.576 4.640 -0.185 0.000 0.255 511 D C 0.759 177.094 176.300 0.059 0.000 1.237 511 D CA 0.161 54.160 54.000 -0.001 0.000 0.883 511 D CB 1.404 42.189 40.800 -0.024 0.000 1.087 511 D HN 0.721 nan 8.370 nan 0.000 0.485 512 D N 3.463 123.922 120.400 0.097 0.000 2.219 512 D HA -0.156 4.373 4.640 -0.185 0.000 0.205 512 D C 1.682 178.128 176.300 0.244 0.000 0.970 512 D CA 1.113 55.234 54.000 0.202 0.000 0.851 512 D CB 0.229 41.198 40.800 0.280 0.000 0.943 512 D HN 0.372 nan 8.370 nan 0.000 0.488 513 K N -1.015 119.493 120.400 0.179 0.000 2.097 513 K HA -0.086 4.123 4.320 -0.185 0.000 0.205 513 K C 1.532 178.227 176.600 0.158 0.000 1.050 513 K CA 1.686 58.078 56.287 0.176 0.000 0.938 513 K CB 0.007 32.574 32.500 0.111 0.000 0.718 513 K HN 0.308 nan 8.250 nan 0.000 0.442 514 T N -2.582 112.031 114.554 0.098 0.000 3.010 514 T HA 0.213 4.453 4.350 -0.185 0.000 0.257 514 T C 0.946 175.674 174.700 0.047 0.000 1.020 514 T CA -0.032 62.108 62.100 0.067 0.000 0.938 514 T CB 0.096 68.981 68.868 0.028 0.000 1.049 514 T HN 0.290 nan 8.240 nan 0.000 0.522 515 L N -1.050 120.194 121.223 0.035 0.000 4.696 515 L HA -0.171 4.058 4.340 -0.185 0.000 0.425 515 L C -0.048 176.878 176.870 0.094 0.000 1.115 515 L CA 0.434 55.304 54.840 0.049 0.000 0.996 515 L CB -1.515 40.544 42.059 -0.001 0.000 2.077 515 L HN 0.205 nan 8.230 nan 0.000 0.792 516 K N 0.687 121.081 120.400 -0.010 0.000 2.118 516 K HA 0.540 4.749 4.320 -0.185 0.000 0.267 516 K C -0.160 176.241 176.600 -0.333 0.000 0.991 516 K CA -0.643 55.550 56.287 -0.156 0.000 0.916 516 K CB 1.158 33.575 32.500 -0.138 0.000 1.041 516 K HN 0.080 nan 8.250 nan 0.000 0.455 517 L N 2.789 123.555 121.223 -0.761 0.000 2.559 517 L HA -0.002 4.227 4.340 -0.185 0.000 0.274 517 L C 0.903 177.520 176.870 -0.421 0.000 1.205 517 L CA 1.091 55.448 54.840 -0.805 0.000 0.907 517 L CB 0.305 41.624 42.059 -1.233 0.000 1.153 517 L HN 0.736 nan 8.230 nan 0.000 0.490 518 K N 3.809 124.028 120.400 -0.301 0.000 2.262 518 K HA 0.502 4.711 4.320 -0.185 0.000 0.200 518 K C 0.014 176.473 176.600 -0.236 0.000 1.058 518 K CA 0.582 56.731 56.287 -0.229 0.000 0.974 518 K CB 0.416 32.807 32.500 -0.181 0.000 0.910 518 K HN 0.797 nan 8.250 nan 0.000 0.484 519 A N -0.129 122.527 122.820 -0.274 0.000 2.586 519 A HA 0.560 4.769 4.320 -0.185 0.000 0.290 519 A C -1.784 175.641 177.584 -0.265 0.000 1.086 519 A CA -0.704 51.176 52.037 -0.261 0.000 0.665 519 A CB 1.881 20.715 19.000 -0.277 0.000 1.279 519 A HN -0.089 nan 8.150 nan 0.000 0.423 520 V N 0.838 120.625 119.914 -0.212 0.000 2.524 520 V HA 0.421 4.430 4.120 -0.185 0.000 0.297 520 V C -0.717 175.289 176.094 -0.147 0.000 1.035 520 V CA -0.556 61.644 62.300 -0.166 0.000 0.867 520 V CB 1.544 33.307 31.823 -0.099 0.000 1.004 520 V HN 0.770 nan 8.190 nan 0.000 0.426 521 V N 5.707 125.525 119.914 -0.160 0.000 2.368 521 V HA 0.412 4.421 4.120 -0.185 0.000 0.266 521 V C 0.237 176.302 176.094 -0.048 0.000 1.045 521 V CA -0.413 61.825 62.300 -0.104 0.000 0.899 521 V CB 0.757 32.517 31.823 -0.106 0.000 1.006 521 V HN 0.790 nan 8.190 nan 0.000 0.470 522 K N 3.731 124.112 120.400 -0.032 0.000 2.267 522 K HA 0.697 4.906 4.320 -0.185 0.000 0.246 522 K C -1.098 175.502 176.600 0.000 0.000 0.954 522 K CA -0.842 55.438 56.287 -0.011 0.000 0.824 522 K CB 2.410 34.903 32.500 -0.011 0.000 1.167 522 K HN 0.668 nan 8.250 nan 0.000 0.431 523 D N 1.570 121.976 120.400 0.011 0.000 2.747 523 D HA 0.048 4.577 4.640 -0.185 0.000 0.218 523 D C -2.181 174.132 176.300 0.022 0.000 1.230 523 D CA -1.087 52.923 54.000 0.017 0.000 0.774 523 D CB 2.010 42.823 40.800 0.022 0.000 1.667 523 D HN 0.213 nan 8.370 nan 0.000 0.499 524 P HA -0.059 nan 4.420 nan 0.000 0.222 524 P C 0.873 178.192 177.300 0.031 0.000 1.147 524 P CA 0.639 63.755 63.100 0.026 0.000 0.790 524 P CB 0.409 32.123 31.700 0.023 0.000 0.780 525 R N -1.009 119.510 120.500 0.032 0.000 2.297 525 R HA 0.134 4.363 4.340 -0.185 0.000 0.197 525 R C 0.787 177.109 176.300 0.038 0.000 0.943 525 R CA -0.231 55.890 56.100 0.035 0.000 1.038 525 R CB -0.299 30.022 30.300 0.035 0.000 0.957 525 R HN 0.103 nan 8.270 nan 0.000 0.484 526 L N 2.167 123.412 121.223 0.037 0.000 2.399 526 L HA 0.251 4.480 4.340 -0.185 0.000 0.257 526 L C -0.620 176.279 176.870 0.048 0.000 1.236 526 L CA 0.228 55.091 54.840 0.039 0.000 1.144 526 L CB -0.012 42.069 42.059 0.036 0.000 1.379 526 L HN 0.012 nan 8.230 nan 0.000 0.414 527 I N 3.467 124.067 120.570 0.050 0.000 2.312 527 I HA 0.155 4.214 4.170 -0.185 0.000 0.291 527 I C 0.698 176.861 176.117 0.077 0.000 1.031 527 I CA -0.398 60.942 61.300 0.067 0.000 1.293 527 I CB 0.777 38.816 38.000 0.066 0.000 1.403 527 I HN 0.684 nan 8.210 nan 0.000 0.484 528 T N 4.081 118.716 114.554 0.134 0.000 3.506 528 T HA -0.098 4.141 4.350 -0.185 0.000 0.407 528 T C -2.208 172.514 174.700 0.036 0.000 0.766 528 T CA -0.780 61.457 62.100 0.227 0.000 2.070 528 T CB -1.913 67.131 68.868 0.293 0.000 1.712 528 T HN 0.434 nan 8.240 nan 0.000 0.692 529 P HA 0.220 nan 4.420 nan 0.000 0.271 529 P C 1.016 178.168 177.300 -0.247 0.000 1.226 529 P CA 0.084 63.133 63.100 -0.083 0.000 0.765 529 P CB 1.505 33.201 31.700 -0.008 0.000 0.835 530 T N 0.997 115.343 114.554 -0.348 0.000 3.066 530 T HA 0.328 4.568 4.350 -0.185 0.000 0.176 530 T C 1.045 175.550 174.700 -0.325 0.000 0.826 530 T CA 0.113 61.918 62.100 -0.492 0.000 1.280 530 T CB -0.872 67.551 68.868 -0.741 0.000 2.214 530 T HN 0.335 nan 8.240 nan 0.000 0.399 531 G N 2.283 110.915 108.800 -0.280 0.000 2.361 531 G HA2 0.501 4.350 3.960 -0.185 0.000 0.260 531 G HA3 0.501 4.350 3.960 -0.185 0.000 0.260 531 G C -0.949 173.777 174.900 -0.290 0.000 1.261 531 G CA -0.502 44.410 45.100 -0.315 0.000 0.897 531 G HN 0.576 nan 8.290 nan 0.000 0.499 532 K N 1.370 121.438 120.400 -0.553 0.000 2.292 532 K HA 0.483 4.692 4.320 -0.185 0.000 0.257 532 K C -1.447 174.812 176.600 -0.568 0.000 0.940 532 K CA -0.450 55.679 56.287 -0.263 0.000 0.811 532 K CB 2.171 34.616 32.500 -0.092 0.000 1.120 532 K HN 0.383 nan 8.250 nan 0.000 0.428 533 F N 1.870 121.818 119.950 -0.003 0.000 2.610 533 F HA 0.210 4.626 4.527 -0.186 0.000 0.355 533 F C 0.290 175.942 175.800 -0.247 0.000 1.140 533 F CA -1.009 56.934 58.000 -0.095 0.000 1.037 533 F CB 1.189 40.145 39.000 -0.073 0.000 1.287 533 F HN 0.477 nan 8.300 nan 0.000 0.457 534 N N 2.406 120.867 118.700 -0.398 0.000 2.483 534 N HA 0.027 4.656 4.740 -0.185 0.000 0.264 534 N C 1.079 176.440 175.510 -0.250 0.000 1.197 534 N CA 0.158 52.731 53.050 -0.794 0.000 0.927 534 N CB 1.411 39.296 38.487 -1.004 0.000 1.065 534 N HN 0.442 nan 8.380 nan 0.000 0.461 535 V N 4.922 124.725 119.914 -0.184 0.000 2.219 535 V HA -0.297 3.713 4.120 -0.185 0.000 0.248 535 V C 1.818 177.954 176.094 0.069 0.000 1.053 535 V CA 1.877 64.165 62.300 -0.019 0.000 1.009 535 V CB -1.170 30.663 31.823 0.016 0.000 0.636 535 V HN 0.757 nan 8.190 nan 0.000 0.445 536 Y N 1.845 122.151 120.300 0.009 0.000 2.053 536 Y HA -0.299 4.140 4.550 -0.185 0.000 0.277 536 Y C 2.591 178.607 175.900 0.192 0.000 1.159 536 Y CA 2.370 60.554 58.100 0.141 0.000 1.125 536 Y CB -0.481 38.030 38.460 0.085 0.000 0.969 536 Y HN 0.324 nan 8.280 nan 0.000 0.492 537 N N -0.830 118.007 118.700 0.228 0.000 2.149 537 N HA -0.156 4.474 4.740 -0.185 0.000 0.188 537 N C 1.743 177.351 175.510 0.163 0.000 1.019 537 N CA 2.026 55.191 53.050 0.191 0.000 0.857 537 N CB -0.864 37.754 38.487 0.217 0.000 0.997 537 N HN 0.397 nan 8.380 nan 0.000 0.426 538 T N 0.704 115.337 114.554 0.132 0.000 2.857 538 T HA -0.098 4.142 4.350 -0.185 0.000 0.266 538 T C 1.808 176.551 174.700 0.072 0.000 1.048 538 T CA 0.759 62.950 62.100 0.153 0.000 1.139 538 T CB -0.039 68.907 68.868 0.129 0.000 0.874 538 T HN 0.298 nan 8.240 nan 0.000 0.455 539 Q N 0.340 120.127 119.800 -0.022 0.000 2.050 539 Q HA -0.139 4.090 4.340 -0.185 0.000 0.202 539 Q C 1.323 177.151 176.000 -0.287 0.000 0.980 539 Q CA 1.273 56.975 55.803 -0.168 0.000 0.840 539 Q CB -0.008 28.579 28.738 -0.251 0.000 0.898 539 Q HN 0.635 nan 8.270 nan 0.000 0.424 540 H N 0.293 119.277 119.070 -0.143 0.000 2.517 540 H HA 0.105 4.549 4.556 -0.185 0.000 0.282 540 H C -0.443 174.885 175.328 0.000 0.000 1.023 540 H CA 0.112 56.084 56.048 -0.128 0.000 1.169 540 H CB 0.391 29.921 29.762 -0.386 0.000 1.454 540 H HN 0.370 nan 8.280 nan 0.000 0.556 541 D N 1.230 121.712 120.400 0.136 0.000 2.697 541 D HA -0.145 4.384 4.640 -0.185 0.000 0.235 541 D C -0.291 175.898 176.300 -0.186 0.000 1.167 541 D CA 0.261 54.322 54.000 0.102 0.000 0.656 541 D CB -0.968 39.835 40.800 0.005 0.000 1.025 541 D HN 0.133 nan 8.370 nan 0.000 0.419 542 V N 1.985 121.901 119.914 0.002 0.000 2.322 542 V HA 0.326 4.335 4.120 -0.185 0.000 0.258 542 V C 0.134 176.250 176.094 0.035 0.000 1.074 542 V CA 0.146 62.407 62.300 -0.065 0.000 0.909 542 V CB -0.487 31.336 31.823 0.000 0.000 1.090 542 V HN 0.286 nan 8.190 nan 0.000 0.486 543 Y N 0.000 120.377 120.300 0.128 0.000 2.660 543 Y HA 0.000 4.438 4.550 -0.186 0.000 0.201 543 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 543 Y CB 0.000 38.577 38.460 0.196 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758